Entering Link 1 = C:\G09W\l1.exe PID= 4052. 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 28-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\smw110\Desktop\Module_3\22b_chair_optfreq_321G.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; ------------------- Chair OptFreq 3-21G ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.84006 0.3133 1.4595 C -0.3459 -0.41789 1.30852 H 1.69109 -0.13787 1.92543 H 0.89453 1.32274 1.10885 C -1.46051 0.17302 0.69828 H -0.40037 -1.42733 1.65917 H -2.36602 -0.38526 0.58301 H -1.40604 1.18246 0.34763 C -0.79633 -0.40275 -1.31848 C 0.37526 0.35426 -1.18345 H -1.68954 0.05531 -1.68897 H -0.79766 -1.4388 -1.0511 C 1.54511 -0.24567 -0.69822 H 0.37659 1.39032 -1.45083 H 2.43965 0.33233 -0.59511 H 1.54379 -1.28172 -0.43083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4014 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.07 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.6838 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.3378 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.6039 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.5715 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.4014 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.07 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.6654 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.7067 calculate D2E/DX2 analytically ! ! R12 R(2,12) 2.6104 calculate D2E/DX2 analytically ! ! R13 R(2,13) 2.7627 calculate D2E/DX2 analytically ! ! R14 R(2,16) 2.7097 calculate D2E/DX2 analytically ! ! R15 R(3,13) 2.6299 calculate D2E/DX2 analytically ! ! R16 R(4,10) 2.5421 calculate D2E/DX2 analytically ! ! R17 R(4,13) 2.4796 calculate D2E/DX2 analytically ! ! R18 R(5,7) 1.07 calculate D2E/DX2 analytically ! ! R19 R(5,8) 1.07 calculate D2E/DX2 analytically ! ! R20 R(5,9) 2.2 calculate D2E/DX2 analytically ! ! R21 R(5,10) 2.6351 calculate D2E/DX2 analytically ! ! R22 R(5,11) 2.4011 calculate D2E/DX2 analytically ! ! R23 R(5,12) 2.4694 calculate D2E/DX2 analytically ! ! R24 R(7,9) 2.4657 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.3792 calculate D2E/DX2 analytically ! ! R26 R(8,10) 2.4906 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.4014 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.07 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.07 calculate D2E/DX2 analytically ! ! R30 R(10,13) 1.4014 calculate D2E/DX2 analytically ! ! R31 R(10,14) 1.07 calculate D2E/DX2 analytically ! ! R32 R(13,15) 1.07 calculate D2E/DX2 analytically ! ! R33 R(13,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 116.0187 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 124.9595 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 81.8412 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 80.8456 calculate D2E/DX2 analytically ! ! A8 A(4,1,15) 72.7377 calculate D2E/DX2 analytically ! ! A9 A(4,1,16) 109.2885 calculate D2E/DX2 analytically ! ! A10 A(10,1,15) 47.8751 calculate D2E/DX2 analytically ! ! A11 A(10,1,16) 48.1603 calculate D2E/DX2 analytically ! ! A12 A(15,1,16) 41.9605 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 120.0 calculate D2E/DX2 analytically ! ! A14 A(1,2,6) 120.0 calculate D2E/DX2 analytically ! ! A15 A(1,2,9) 104.2548 calculate D2E/DX2 analytically ! ! A16 A(1,2,12) 116.6088 calculate D2E/DX2 analytically ! ! A17 A(5,2,6) 120.0 calculate D2E/DX2 analytically ! ! A18 A(5,2,13) 101.6438 calculate D2E/DX2 analytically ! ! A19 A(5,2,16) 114.178 calculate D2E/DX2 analytically ! ! A20 A(6,2,9) 108.6477 calculate D2E/DX2 analytically ! ! A21 A(6,2,10) 125.7611 calculate D2E/DX2 analytically ! ! A22 A(6,2,12) 85.3228 calculate D2E/DX2 analytically ! ! A23 A(6,2,13) 109.3716 calculate D2E/DX2 analytically ! ! A24 A(6,2,16) 86.8535 calculate D2E/DX2 analytically ! ! A25 A(9,2,13) 53.088 calculate D2E/DX2 analytically ! ! A26 A(9,2,16) 59.1366 calculate D2E/DX2 analytically ! ! A27 A(10,2,12) 47.5813 calculate D2E/DX2 analytically ! ! A28 A(10,2,16) 46.6983 calculate D2E/DX2 analytically ! ! A29 A(12,2,13) 59.0862 calculate D2E/DX2 analytically ! ! A30 A(12,2,16) 54.2519 calculate D2E/DX2 analytically ! ! A31 A(2,5,7) 120.0 calculate D2E/DX2 analytically ! ! A32 A(2,5,8) 120.0 calculate D2E/DX2 analytically ! ! A33 A(2,5,11) 119.2177 calculate D2E/DX2 analytically ! ! A34 A(7,5,8) 120.0 calculate D2E/DX2 analytically ! ! A35 A(7,5,10) 123.265 calculate D2E/DX2 analytically ! ! A36 A(7,5,11) 77.6777 calculate D2E/DX2 analytically ! ! A37 A(7,5,12) 79.0636 calculate D2E/DX2 analytically ! ! A38 A(8,5,11) 74.0547 calculate D2E/DX2 analytically ! ! A39 A(8,5,12) 111.7131 calculate D2E/DX2 analytically ! ! A40 A(10,5,11) 50.1963 calculate D2E/DX2 analytically ! ! A41 A(10,5,12) 49.6084 calculate D2E/DX2 analytically ! ! A42 A(11,5,12) 44.7042 calculate D2E/DX2 analytically ! ! A43 A(2,9,7) 49.2743 calculate D2E/DX2 analytically ! ! A44 A(2,9,8) 49.9759 calculate D2E/DX2 analytically ! ! A45 A(2,9,11) 118.9971 calculate D2E/DX2 analytically ! ! A46 A(7,9,8) 44.9357 calculate D2E/DX2 analytically ! ! A47 A(7,9,10) 117.0049 calculate D2E/DX2 analytically ! ! A48 A(7,9,11) 74.4881 calculate D2E/DX2 analytically ! ! A49 A(7,9,12) 79.244 calculate D2E/DX2 analytically ! ! A50 A(8,9,11) 75.1267 calculate D2E/DX2 analytically ! ! A51 A(8,9,12) 118.0232 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 120.0 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 120.0 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 120.0 calculate D2E/DX2 analytically ! ! A55 A(1,10,5) 54.2943 calculate D2E/DX2 analytically ! ! A56 A(1,10,8) 61.5469 calculate D2E/DX2 analytically ! ! A57 A(1,10,9) 103.3813 calculate D2E/DX2 analytically ! ! A58 A(1,10,14) 105.1086 calculate D2E/DX2 analytically ! ! A59 A(2,10,4) 48.1568 calculate D2E/DX2 analytically ! ! A60 A(2,10,8) 48.5729 calculate D2E/DX2 analytically ! ! A61 A(2,10,14) 120.4389 calculate D2E/DX2 analytically ! ! A62 A(4,10,5) 61.6133 calculate D2E/DX2 analytically ! ! A63 A(4,10,8) 57.6612 calculate D2E/DX2 analytically ! ! A64 A(4,10,9) 117.6105 calculate D2E/DX2 analytically ! ! A65 A(4,10,14) 81.7317 calculate D2E/DX2 analytically ! ! A66 A(5,10,13) 107.7493 calculate D2E/DX2 analytically ! ! A67 A(5,10,14) 104.2355 calculate D2E/DX2 analytically ! ! A68 A(8,10,13) 121.7716 calculate D2E/DX2 analytically ! ! A69 A(8,10,14) 80.359 calculate D2E/DX2 analytically ! ! A70 A(9,10,13) 120.0 calculate D2E/DX2 analytically ! ! A71 A(9,10,14) 120.0 calculate D2E/DX2 analytically ! ! A72 A(13,10,14) 120.0 calculate D2E/DX2 analytically ! ! A73 A(2,13,3) 46.8363 calculate D2E/DX2 analytically ! ! A74 A(2,13,4) 47.9714 calculate D2E/DX2 analytically ! ! A75 A(2,13,15) 122.4059 calculate D2E/DX2 analytically ! ! A76 A(3,13,4) 42.406 calculate D2E/DX2 analytically ! ! A77 A(3,13,10) 111.9757 calculate D2E/DX2 analytically ! ! A78 A(3,13,15) 80.5216 calculate D2E/DX2 analytically ! ! A79 A(3,13,16) 77.9047 calculate D2E/DX2 analytically ! ! A80 A(4,13,15) 78.8984 calculate D2E/DX2 analytically ! ! A81 A(4,13,16) 115.4682 calculate D2E/DX2 analytically ! ! A82 A(10,13,15) 120.0 calculate D2E/DX2 analytically ! ! A83 A(10,13,16) 120.0 calculate D2E/DX2 analytically ! ! A84 A(15,13,16) 120.0 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 179.9999 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,9) -121.845 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,12) -100.598 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) -0.0001 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) 179.9999 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,9) 58.155 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,12) 79.402 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,5) -84.2913 calculate D2E/DX2 analytically ! ! D10 D(15,1,2,6) 95.7087 calculate D2E/DX2 analytically ! ! D11 D(15,1,2,9) -26.1362 calculate D2E/DX2 analytically ! ! D12 D(15,1,2,12) -4.8892 calculate D2E/DX2 analytically ! ! D13 D(3,1,10,5) 145.5144 calculate D2E/DX2 analytically ! ! D14 D(3,1,10,8) 172.482 calculate D2E/DX2 analytically ! ! D15 D(3,1,10,9) 115.76 calculate D2E/DX2 analytically ! ! D16 D(3,1,10,14) -117.6146 calculate D2E/DX2 analytically ! ! D17 D(15,1,10,5) 175.5448 calculate D2E/DX2 analytically ! ! D18 D(15,1,10,8) -157.4876 calculate D2E/DX2 analytically ! ! D19 D(15,1,10,9) 145.7903 calculate D2E/DX2 analytically ! ! D20 D(15,1,10,14) -87.5843 calculate D2E/DX2 analytically ! ! D21 D(16,1,10,5) 117.9576 calculate D2E/DX2 analytically ! ! D22 D(16,1,10,8) 144.9252 calculate D2E/DX2 analytically ! ! D23 D(16,1,10,9) 88.2032 calculate D2E/DX2 analytically ! ! D24 D(16,1,10,14) -145.1714 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,7) -179.9999 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,8) 0.0 calculate D2E/DX2 analytically ! ! D27 D(1,2,5,11) 87.6757 calculate D2E/DX2 analytically ! ! D28 D(6,2,5,7) 0.0 calculate D2E/DX2 analytically ! ! D29 D(6,2,5,8) 180.0 calculate D2E/DX2 analytically ! ! D30 D(6,2,5,11) -92.3244 calculate D2E/DX2 analytically ! ! D31 D(13,2,5,7) 120.6657 calculate D2E/DX2 analytically ! ! D32 D(13,2,5,8) -59.3344 calculate D2E/DX2 analytically ! ! D33 D(13,2,5,11) 28.3413 calculate D2E/DX2 analytically ! ! D34 D(16,2,5,7) 100.937 calculate D2E/DX2 analytically ! ! D35 D(16,2,5,8) -79.0631 calculate D2E/DX2 analytically ! ! D36 D(16,2,5,11) 8.6126 calculate D2E/DX2 analytically ! ! D37 D(1,2,9,7) -146.5149 calculate D2E/DX2 analytically ! ! D38 D(1,2,9,8) -86.3034 calculate D2E/DX2 analytically ! ! D39 D(1,2,9,11) -118.2332 calculate D2E/DX2 analytically ! ! D40 D(6,2,9,7) 84.4201 calculate D2E/DX2 analytically ! ! D41 D(6,2,9,8) 144.6316 calculate D2E/DX2 analytically ! ! D42 D(6,2,9,11) 112.7017 calculate D2E/DX2 analytically ! ! D43 D(13,2,9,7) -174.957 calculate D2E/DX2 analytically ! ! D44 D(13,2,9,8) -114.7455 calculate D2E/DX2 analytically ! ! D45 D(13,2,9,11) -146.6753 calculate D2E/DX2 analytically ! ! D46 D(16,2,9,7) 158.8055 calculate D2E/DX2 analytically ! ! D47 D(16,2,9,8) -140.9829 calculate D2E/DX2 analytically ! ! D48 D(16,2,9,11) -172.9128 calculate D2E/DX2 analytically ! ! D49 D(6,2,10,4) -140.1584 calculate D2E/DX2 analytically ! ! D50 D(6,2,10,8) 139.4809 calculate D2E/DX2 analytically ! ! D51 D(6,2,10,14) 178.4388 calculate D2E/DX2 analytically ! ! D52 D(12,2,10,4) -177.5809 calculate D2E/DX2 analytically ! ! D53 D(12,2,10,8) 102.0584 calculate D2E/DX2 analytically ! ! D54 D(12,2,10,14) 141.0163 calculate D2E/DX2 analytically ! ! D55 D(16,2,10,4) -100.6617 calculate D2E/DX2 analytically ! ! D56 D(16,2,10,8) 178.9776 calculate D2E/DX2 analytically ! ! D57 D(16,2,10,14) -142.0645 calculate D2E/DX2 analytically ! ! D58 D(5,2,13,3) 147.0296 calculate D2E/DX2 analytically ! ! D59 D(5,2,13,4) 88.1947 calculate D2E/DX2 analytically ! ! D60 D(5,2,13,15) 116.6549 calculate D2E/DX2 analytically ! ! D61 D(6,2,13,3) -85.1206 calculate D2E/DX2 analytically ! ! D62 D(6,2,13,4) -143.9554 calculate D2E/DX2 analytically ! ! D63 D(6,2,13,15) -115.4953 calculate D2E/DX2 analytically ! ! D64 D(9,2,13,3) 175.684 calculate D2E/DX2 analytically ! ! D65 D(9,2,13,4) 116.8492 calculate D2E/DX2 analytically ! ! D66 D(9,2,13,15) 145.3093 calculate D2E/DX2 analytically ! ! D67 D(12,2,13,3) -156.9836 calculate D2E/DX2 analytically ! ! D68 D(12,2,13,4) 144.1815 calculate D2E/DX2 analytically ! ! D69 D(12,2,13,15) 172.6417 calculate D2E/DX2 analytically ! ! D70 D(13,2,16,1) 54.9106 calculate D2E/DX2 analytically ! ! D71 D(1,4,10,13) -58.1529 calculate D2E/DX2 analytically ! ! D72 D(7,5,10,1) -146.2915 calculate D2E/DX2 analytically ! ! D73 D(7,5,10,4) -172.6525 calculate D2E/DX2 analytically ! ! D74 D(7,5,10,13) -116.327 calculate D2E/DX2 analytically ! ! D75 D(7,5,10,14) 115.1502 calculate D2E/DX2 analytically ! ! D76 D(11,5,10,1) -174.7863 calculate D2E/DX2 analytically ! ! D77 D(11,5,10,4) 158.8527 calculate D2E/DX2 analytically ! ! D78 D(11,5,10,13) -144.8218 calculate D2E/DX2 analytically ! ! D79 D(11,5,10,14) 86.6554 calculate D2E/DX2 analytically ! ! D80 D(12,5,10,1) -115.167 calculate D2E/DX2 analytically ! ! D81 D(12,5,10,4) -141.528 calculate D2E/DX2 analytically ! ! D82 D(12,5,10,13) -85.2025 calculate D2E/DX2 analytically ! ! D83 D(12,5,10,14) 146.2747 calculate D2E/DX2 analytically ! ! D84 D(9,5,12,2) 119.7072 calculate D2E/DX2 analytically ! ! D85 D(5,8,9,10) -119.0988 calculate D2E/DX2 analytically ! ! D86 D(7,9,10,1) 29.535 calculate D2E/DX2 analytically ! ! D87 D(7,9,10,4) 9.5806 calculate D2E/DX2 analytically ! ! D88 D(7,9,10,13) 93.0017 calculate D2E/DX2 analytically ! ! D89 D(7,9,10,14) -86.9983 calculate D2E/DX2 analytically ! ! D90 D(11,9,10,1) 116.5332 calculate D2E/DX2 analytically ! ! D91 D(11,9,10,4) 96.5788 calculate D2E/DX2 analytically ! ! D92 D(11,9,10,13) 179.9999 calculate D2E/DX2 analytically ! ! D93 D(11,9,10,14) 0.0 calculate D2E/DX2 analytically ! ! D94 D(12,9,10,1) -63.4669 calculate D2E/DX2 analytically ! ! D95 D(12,9,10,4) -83.4212 calculate D2E/DX2 analytically ! ! D96 D(12,9,10,13) -0.0001 calculate D2E/DX2 analytically ! ! D97 D(12,9,10,14) 179.9999 calculate D2E/DX2 analytically ! ! D98 D(5,10,13,3) -27.2774 calculate D2E/DX2 analytically ! ! D99 D(5,10,13,15) -118.8779 calculate D2E/DX2 analytically ! ! D100 D(5,10,13,16) 61.1221 calculate D2E/DX2 analytically ! ! D101 D(8,10,13,3) -5.8754 calculate D2E/DX2 analytically ! ! D102 D(8,10,13,15) -97.4759 calculate D2E/DX2 analytically ! ! D103 D(8,10,13,16) 82.524 calculate D2E/DX2 analytically ! ! D104 D(9,10,13,3) -88.3994 calculate D2E/DX2 analytically ! ! D105 D(9,10,13,15) -179.9999 calculate D2E/DX2 analytically ! ! D106 D(9,10,13,16) 0.0 calculate D2E/DX2 analytically ! ! D107 D(14,10,13,3) 91.6006 calculate D2E/DX2 analytically ! ! D108 D(14,10,13,15) 0.0 calculate D2E/DX2 analytically ! ! D109 D(14,10,13,16) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.840059 0.313296 1.459501 2 6 0 -0.345899 -0.417888 1.308520 3 1 0 1.691092 -0.137872 1.925430 4 1 0 0.894532 1.322739 1.108848 5 6 0 -1.460514 0.173017 0.698285 6 1 0 -0.400371 -1.427331 1.659171 7 1 0 -2.366020 -0.385258 0.583008 8 1 0 -1.406042 1.182461 0.347633 9 6 0 -0.796331 -0.402747 -1.318484 10 6 0 0.375260 0.354262 -1.183449 11 1 0 -1.689540 0.055312 -1.688969 12 1 0 -0.797657 -1.438800 -1.051103 13 6 0 1.545113 -0.245666 -0.698216 14 1 0 0.376586 1.390315 -1.450831 15 1 0 2.439648 0.332327 -0.595112 16 1 0 1.543787 -1.281719 -0.430833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401400 0.000000 3 H 1.070000 2.146700 0.000000 4 H 1.070000 2.146700 1.853294 0.000000 5 C 2.427296 1.401400 3.396345 2.652671 0.000000 6 H 2.146700 1.070000 2.471400 3.089097 2.146700 7 H 3.396345 2.146700 4.280590 3.718193 1.070000 8 H 2.652671 2.146700 3.718193 2.427296 1.070000 9 C 3.302679 2.665383 4.096390 3.424655 2.200000 10 C 2.683822 2.706694 3.411560 2.542089 2.635116 11 H 4.047010 3.318769 4.952764 4.013923 2.401101 12 H 3.472043 2.610396 4.092192 3.892941 2.469350 13 C 2.337794 2.762711 2.629914 2.479644 3.340554 14 H 3.137644 3.377217 3.932228 2.612430 3.078221 15 H 2.603935 3.456285 2.671059 2.504352 4.112118 16 H 2.571511 2.709698 2.623368 3.094407 3.523774 6 7 8 9 10 6 H 0.000000 7 H 2.471400 0.000000 8 H 3.089097 1.853294 0.000000 9 C 3.173797 2.465746 2.379197 0.000000 10 C 3.443278 3.343931 2.490614 1.401400 0.000000 11 H 3.882040 2.411142 2.344906 1.070000 2.146700 12 H 2.739262 2.498006 3.032755 1.070000 2.146700 13 C 3.276967 4.118007 3.441317 2.427296 1.401400 14 H 4.267892 3.848512 2.540755 2.146700 1.070000 15 H 4.030372 4.999734 4.049793 3.396345 2.146700 16 H 2.858159 4.137403 3.921693 2.652671 2.146700 11 12 13 14 15 11 H 0.000000 12 H 1.853294 0.000000 13 C 3.396345 2.652671 0.000000 14 H 2.471400 3.089097 2.146700 0.000000 15 H 4.280590 3.718193 1.070000 2.471400 0.000000 16 H 3.718193 2.427296 1.070000 3.089097 1.853294 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 -0.876266 1.394318 -0.278622 2 6 0 -1.298303 0.231440 0.379802 3 1 0 -0.901600 2.335786 0.229213 4 1 0 -0.528698 1.340733 -1.289179 5 6 0 -1.265125 -1.001618 -0.285321 6 1 0 -1.645871 0.285025 1.390359 7 1 0 -1.587360 -1.889501 0.217400 8 1 0 -0.917557 -1.055203 -1.295878 9 6 0 0.823781 -1.378975 0.292672 10 6 0 1.253617 -0.234637 -0.392642 11 1 0 0.745064 -2.313304 -0.222821 12 1 0 0.574309 -1.318373 1.331416 13 6 0 1.356711 0.989072 0.282508 14 1 0 1.503090 -0.295240 -1.431387 15 1 0 1.684899 1.862800 -0.240745 16 1 0 1.107238 1.049675 1.321252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4515701 3.8556678 2.4364051 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 229.1975682150 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) = -231.576023613 A.U. after 13 cycles Convg = 0.9359D-08 -V/T = 2.0023 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= 7.56D-02 1.44D-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= 4.97D-03 2.42D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 4.50D-05 1.70D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 3.15D-07 8.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.72D-09 4.91D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 9.14D-12 4.37D-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 -- -11.17386 -11.17237 -11.16922 -11.16709 -11.15939 Alpha occ. eigenvalues -- -11.15670 -1.09133 -1.02808 -0.94130 -0.86941 Alpha occ. eigenvalues -- -0.75912 -0.75813 -0.65674 -0.63759 -0.61098 Alpha occ. eigenvalues -- -0.57322 -0.53783 -0.51252 -0.51094 -0.50872 Alpha occ. eigenvalues -- -0.47639 -0.29742 -0.27051 Alpha virt. eigenvalues -- 0.12793 0.19249 0.26117 0.27656 0.28321 Alpha virt. eigenvalues -- 0.30159 0.32724 0.33554 0.36872 0.37703 Alpha virt. eigenvalues -- 0.38891 0.39445 0.42209 0.52105 0.55031 Alpha virt. eigenvalues -- 0.56120 0.59868 0.89779 0.90259 0.90932 Alpha virt. eigenvalues -- 0.94356 0.97223 1.01089 1.03829 1.04715 Alpha virt. eigenvalues -- 1.04946 1.08313 1.09520 1.14802 1.17269 Alpha virt. eigenvalues -- 1.21882 1.27801 1.31046 1.32871 1.35293 Alpha virt. eigenvalues -- 1.35831 1.37701 1.41048 1.42359 1.42904 Alpha virt. eigenvalues -- 1.48673 1.58700 1.60631 1.66072 1.72512 Alpha virt. eigenvalues -- 1.75335 1.81174 2.14011 2.15494 2.23385 Alpha virt. eigenvalues -- 2.73719 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.316704 0.471161 0.391178 0.402049 -0.105509 -0.033050 2 C 0.471161 5.310866 -0.047579 -0.051813 0.427455 0.405278 3 H 0.391178 -0.047579 0.457271 -0.019060 0.002749 -0.001046 4 H 0.402049 -0.051813 -0.019060 0.456856 0.001302 0.001615 5 C -0.105509 0.427455 0.002749 0.001302 5.371393 -0.035404 6 H -0.033050 0.405278 -0.001046 0.001615 -0.035404 0.443327 7 H 0.002750 -0.047136 -0.000050 0.000028 0.390546 -0.000928 8 H 0.001542 -0.050107 0.000029 0.001514 0.401015 0.001608 9 C -0.015354 -0.050504 0.000039 0.000380 0.070045 0.000076 10 C -0.043907 -0.069222 0.000433 -0.004798 -0.052959 0.000400 11 H 0.000095 0.000769 0.000000 -0.000004 -0.009627 -0.000006 12 H 0.000476 -0.003168 0.000001 0.000016 -0.011941 0.000452 13 C 0.040770 -0.035288 -0.001919 -0.010098 -0.013701 0.000203 14 H 0.000063 0.000572 -0.000001 0.000421 -0.000109 0.000005 15 H -0.002974 0.000403 -0.000290 -0.000180 0.000039 -0.000002 16 H -0.006345 -0.001928 -0.000154 0.000520 0.000305 0.000268 7 8 9 10 11 12 1 C 0.002750 0.001542 -0.015354 -0.043907 0.000095 0.000476 2 C -0.047136 -0.050107 -0.050504 -0.069222 0.000769 -0.003168 3 H -0.000050 0.000029 0.000039 0.000433 0.000000 0.000001 4 H 0.000028 0.001514 0.000380 -0.004798 -0.000004 0.000016 5 C 0.390546 0.401015 0.070045 -0.052959 -0.009627 -0.011941 6 H -0.000928 0.001608 0.000076 0.000400 -0.000006 0.000452 7 H 0.453452 -0.018187 -0.006894 0.000836 -0.000905 -0.000334 8 H -0.018187 0.453742 -0.016946 -0.005757 -0.000597 0.000947 9 C -0.006894 -0.016946 5.369095 0.429486 0.391387 0.399399 10 C 0.000836 -0.005757 0.429486 5.331610 -0.048238 -0.049926 11 H -0.000905 -0.000597 0.391387 -0.048238 0.456147 -0.017820 12 H -0.000334 0.000947 0.399399 -0.049926 -0.017820 0.448555 13 C 0.000052 0.000464 -0.105071 0.471452 0.002764 0.001306 14 H -0.000002 0.000700 -0.035589 0.404569 -0.000895 0.001615 15 H 0.000000 -0.000002 0.002761 -0.048561 -0.000051 0.000027 16 H 0.000000 0.000015 0.001125 -0.051181 0.000024 0.001568 13 14 15 16 1 C 0.040770 0.000063 -0.002974 -0.006345 2 C -0.035288 0.000572 0.000403 -0.001928 3 H -0.001919 -0.000001 -0.000290 -0.000154 4 H -0.010098 0.000421 -0.000180 0.000520 5 C -0.013701 -0.000109 0.000039 0.000305 6 H 0.000203 0.000005 -0.000002 0.000268 7 H 0.000052 -0.000002 0.000000 0.000000 8 H 0.000464 0.000700 -0.000002 0.000015 9 C -0.105071 -0.035589 0.002761 0.001125 10 C 0.471452 0.404569 -0.048561 -0.051181 11 H 0.002764 -0.000895 -0.000051 0.000024 12 H 0.001306 0.001615 0.000027 0.001568 13 C 5.307140 -0.033414 0.391215 0.399443 14 H -0.033414 0.443836 -0.000996 0.001622 15 H 0.391215 -0.000996 0.458464 -0.018824 16 H 0.399443 0.001622 -0.018824 0.451553 Mulliken atomic charges: 1 1 C -0.419649 2 C -0.259758 3 H 0.218402 4 H 0.221253 5 C -0.435600 6 H 0.217204 7 H 0.226771 8 H 0.230020 9 C -0.433432 10 C -0.264237 11 H 0.226956 12 H 0.228825 13 C -0.415317 14 H 0.217603 15 H 0.218972 16 H 0.221988 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020005 2 C -0.042554 5 C 0.021191 9 C 0.022350 10 C -0.046634 13 C 0.025643 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.836446 2 C -0.516048 3 H 0.516706 4 H 0.322619 5 C -0.806585 6 H 0.486696 7 H 0.505736 8 H 0.319255 9 C -0.812294 10 C -0.491472 11 H 0.486211 12 H 0.340701 13 C -0.837159 14 H 0.469061 15 H 0.508928 16 H 0.344089 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002879 2 C -0.029352 3 H 0.000000 4 H 0.000000 5 C 0.018407 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.014618 10 C -0.022410 11 H 0.000000 12 H 0.000000 13 C 0.015858 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 578.6541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0046 Y= -0.1448 Z= 0.0288 Tot= 0.1477 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.1754 YY= -36.0668 ZZ= -36.0629 XY= 2.1353 XZ= -2.5096 YZ= 0.4944 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7404 YY= 3.3682 ZZ= 3.3722 XY= 2.1353 XZ= -2.5096 YZ= 0.4944 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4787 YYY= -0.0848 ZZZ= 0.2563 XYY= -0.3614 XXY= 0.5570 XXZ= 0.9967 XZZ= 0.4806 YZZ= -0.1021 YYZ= 0.0454 XYZ= -0.0619 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -417.8991 YYYY= -307.6692 ZZZZ= -92.9447 XXXY= 10.7277 XXXZ= -13.0513 YYYX= 8.1555 YYYZ= 3.4627 ZZZX= -5.3873 ZZZY= 1.0558 XXYY= -118.7187 XXZZ= -77.0457 YYZZ= -70.2596 XXYZ= 0.1186 YYXZ= -6.0215 ZZXY= 0.8174 N-N= 2.291975682150D+02 E-N=-9.965110063628D+02 KE= 2.310415610875D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.228 2.609 78.570 2.228 -0.317 49.862 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 -0.024177027 -0.041274289 -0.027950003 2 6 0.001875315 0.050746700 0.043488891 3 1 0.001772320 0.005245377 0.005284218 4 1 -0.000392256 0.003284975 0.014746761 5 6 0.031919271 -0.035010500 -0.029290172 6 1 0.000073759 -0.002570337 -0.000129820 7 1 -0.006913987 0.006631946 0.007909910 8 1 -0.010191433 0.004628747 0.016222625 9 6 0.004783631 0.035836192 0.041916597 10 6 0.033188530 -0.050433442 -0.043969562 11 1 0.000201457 -0.007016980 -0.013036859 12 1 0.000220171 -0.003130994 -0.014492456 13 6 -0.043414432 0.036520610 0.012175023 14 1 -0.000227035 0.002655897 0.000161374 15 1 0.005004988 -0.004491522 -0.003995034 16 1 0.006276728 -0.001622378 -0.009041493 ------------------------------------------------------------------- Cartesian Forces: Max 0.050746700 RMS 0.022415914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022758064 RMS 0.003791426 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 --- -0.02283 0.00286 0.00491 0.00609 0.00711 Eigenvalues --- 0.00860 0.00898 0.00996 0.01022 0.01109 Eigenvalues --- 0.01127 0.01169 0.01219 0.01249 0.01263 Eigenvalues --- 0.01487 0.01629 0.01816 0.01957 0.02193 Eigenvalues --- 0.03208 0.03392 0.03731 0.04514 0.05938 Eigenvalues --- 0.06100 0.06736 0.08252 0.17383 0.22851 Eigenvalues --- 0.24549 0.26596 0.27574 0.28143 0.28884 Eigenvalues --- 0.29809 0.32161 0.32357 0.32503 0.33726 Eigenvalues --- 0.40421 0.40466 Eigenvectors required to have negative eigenvalues: R20 R5 R24 R15 R6 1 0.31591 -0.27977 0.18975 -0.18968 -0.18642 R22 R23 D93 D92 R7 1 0.17131 0.14910 -0.14324 -0.14323 -0.13721 RFO step: Lambda0=2.891070697D-03 Lambda=-3.03763806D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.01139804 RMS(Int)= 0.00052197 Iteration 2 RMS(Cart)= 0.00025164 RMS(Int)= 0.00044893 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00044893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64826 -0.02176 0.00000 -0.02210 -0.02135 2.62691 R2 2.02201 -0.00143 0.00000 0.00151 0.00151 2.02351 R3 2.02201 -0.00044 0.00000 -0.00013 0.00024 2.02225 R4 5.07169 -0.00344 0.00000 -0.00041 -0.00104 5.07065 R5 4.41779 -0.00079 0.00000 -0.11164 -0.11065 4.30714 R6 4.92072 0.00334 0.00000 -0.04344 -0.04370 4.87703 R7 4.85945 -0.00205 0.00000 -0.05834 -0.05801 4.80144 R8 2.64826 -0.01004 0.00000 -0.03290 -0.03293 2.61534 R9 2.02201 0.00238 0.00000 0.00404 0.00404 2.02605 R10 5.03684 -0.00115 0.00000 0.04032 0.04022 5.07707 R11 5.11491 0.00446 0.00000 0.06972 0.06892 5.18383 R12 4.93293 0.00421 0.00000 0.06413 0.06375 4.99669 R13 5.22077 -0.00578 0.00000 -0.02463 -0.02503 5.19574 R14 5.12059 0.00072 0.00000 0.03487 0.03440 5.15498 R15 4.96982 0.00348 0.00000 -0.04570 -0.04567 4.92415 R16 4.80385 0.00352 0.00000 0.07283 0.07232 4.87617 R17 4.68585 -0.00168 0.00000 -0.03970 -0.03949 4.64636 R18 2.02201 -0.00019 0.00000 0.00150 0.00161 2.02362 R19 2.02201 -0.00107 0.00000 -0.00054 -0.00067 2.02134 R20 4.15740 -0.00305 0.00000 0.01926 0.02003 4.17743 R21 4.97965 -0.00110 0.00000 0.04307 0.04284 5.02249 R22 4.53742 0.00388 0.00000 0.06688 0.06684 4.60426 R23 4.66640 -0.00301 0.00000 0.01504 0.01553 4.68192 R24 4.65958 0.00281 0.00000 0.05424 0.05430 4.71389 R25 4.49603 -0.00179 0.00000 0.03102 0.03151 4.52754 R26 4.70658 0.00594 0.00000 0.08268 0.08233 4.78891 R27 2.64826 -0.01113 0.00000 -0.03463 -0.03479 2.61348 R28 2.02201 -0.00070 0.00000 0.00072 0.00086 2.02287 R29 2.02201 -0.00041 0.00000 0.00056 0.00042 2.02243 R30 2.64826 -0.02276 0.00000 -0.02417 -0.02308 2.62518 R31 2.02201 0.00253 0.00000 0.00433 0.00433 2.02634 R32 2.02201 -0.00138 0.00000 0.00138 0.00147 2.02348 R33 2.02201 0.00025 0.00000 0.00112 0.00146 2.02347 A1 2.09440 0.00009 0.00000 0.01036 0.00847 2.10287 A2 2.09440 0.00508 0.00000 0.00554 0.00326 2.09765 A3 2.02491 0.00227 0.00000 0.04103 0.04089 2.06580 A4 2.09440 -0.00517 0.00000 -0.01590 -0.01760 2.07680 A5 2.18095 -0.00204 0.00000 0.02650 0.02589 2.20685 A6 1.42840 0.00211 0.00000 0.02100 0.02073 1.44913 A7 1.41102 0.00111 0.00000 0.02637 0.02601 1.43703 A8 1.26951 -0.00135 0.00000 0.02795 0.02781 1.29732 A9 1.90744 -0.00027 0.00000 0.03779 0.03745 1.94489 A10 0.83558 -0.00457 0.00000 0.00213 0.00186 0.83744 A11 0.84056 -0.00269 0.00000 0.00145 0.00115 0.84170 A12 0.73235 -0.00158 0.00000 0.00454 0.00428 0.73663 A13 2.09440 -0.00022 0.00000 0.00947 0.00855 2.10295 A14 2.09440 0.00035 0.00000 -0.00593 -0.00616 2.08824 A15 1.81959 -0.00323 0.00000 -0.03472 -0.03483 1.78476 A16 2.03521 -0.00280 0.00000 -0.04106 -0.04098 1.99423 A17 2.09440 -0.00013 0.00000 -0.00354 -0.00368 2.09071 A18 1.77402 -0.00551 0.00000 -0.01016 -0.01023 1.76379 A19 1.99278 -0.00494 0.00000 -0.01561 -0.01567 1.97712 A20 1.89626 0.00029 0.00000 0.00353 0.00335 1.89961 A21 2.19495 -0.00219 0.00000 -0.01097 -0.01099 2.18395 A22 1.48916 0.00039 0.00000 0.00731 0.00713 1.49629 A23 1.90889 0.00079 0.00000 0.00180 0.00171 1.91061 A24 1.51588 0.00046 0.00000 0.00149 0.00149 1.51736 A25 0.92656 -0.00562 0.00000 -0.00909 -0.00924 0.91732 A26 1.03213 -0.00427 0.00000 -0.01097 -0.01106 1.02107 A27 0.83045 -0.00251 0.00000 -0.01738 -0.01720 0.81325 A28 0.81504 -0.00352 0.00000 -0.01198 -0.01202 0.80302 A29 1.03125 -0.00433 0.00000 -0.00747 -0.00755 1.02370 A30 0.94687 -0.00360 0.00000 -0.00886 -0.00885 0.93803 A31 2.09440 0.00177 0.00000 0.01455 0.01434 2.10874 A32 2.09440 0.00251 0.00000 0.00620 0.00555 2.09994 A33 2.08074 0.00275 0.00000 0.01294 0.01273 2.09347 A34 2.09440 -0.00427 0.00000 -0.02076 -0.02121 2.07319 A35 2.15138 0.00057 0.00000 0.00609 0.00580 2.15718 A36 1.35573 0.00195 0.00000 0.01422 0.01401 1.36974 A37 1.37992 0.00227 0.00000 0.01852 0.01836 1.39828 A38 1.29250 0.00028 0.00000 0.00829 0.00838 1.30088 A39 1.94976 0.00100 0.00000 0.00637 0.00607 1.95583 A40 0.87609 -0.00203 0.00000 -0.01315 -0.01311 0.86299 A41 0.86583 -0.00148 0.00000 -0.01186 -0.01201 0.85383 A42 0.78024 -0.00130 0.00000 -0.01162 -0.01174 0.76849 A43 0.86000 -0.00173 0.00000 -0.01141 -0.01135 0.84865 A44 0.87224 -0.00138 0.00000 -0.01262 -0.01275 0.85950 A45 2.07689 0.00142 0.00000 0.01345 0.01317 2.09006 A46 0.78428 -0.00142 0.00000 -0.01269 -0.01278 0.77150 A47 2.04212 0.00307 0.00000 0.01525 0.01508 2.05720 A48 1.30006 0.00245 0.00000 0.01979 0.01956 1.31963 A49 1.38307 -0.00039 0.00000 0.00052 0.00053 1.38360 A50 1.31121 0.00282 0.00000 0.02447 0.02437 1.33558 A51 2.05989 -0.00001 0.00000 -0.00448 -0.00479 2.05510 A52 2.09440 0.00232 0.00000 0.01630 0.01596 2.11035 A53 2.09440 0.00206 0.00000 0.00448 0.00396 2.09836 A54 2.09440 -0.00438 0.00000 -0.02078 -0.02113 2.07327 A55 0.94761 -0.00575 0.00000 -0.01205 -0.01209 0.93552 A56 1.07420 -0.00475 0.00000 -0.01237 -0.01237 1.06182 A57 1.80434 -0.00542 0.00000 -0.01307 -0.01296 1.79139 A58 1.83449 0.00075 0.00000 0.00665 0.00645 1.84094 A59 0.84050 -0.00388 0.00000 -0.01585 -0.01584 0.82466 A60 0.84776 -0.00252 0.00000 -0.01896 -0.01872 0.82903 A61 2.10206 -0.00186 0.00000 -0.00562 -0.00562 2.09644 A62 1.07536 -0.00475 0.00000 -0.01656 -0.01659 1.05876 A63 1.00638 -0.00419 0.00000 -0.01609 -0.01601 0.99037 A64 2.05269 -0.00530 0.00000 -0.02144 -0.02143 2.03126 A65 1.42649 0.00072 0.00000 0.00732 0.00732 1.43380 A66 1.88058 -0.00349 0.00000 -0.04376 -0.04381 1.83677 A67 1.81925 0.00034 0.00000 0.00774 0.00752 1.82677 A68 2.12532 -0.00341 0.00000 -0.05309 -0.05294 2.07238 A69 1.40253 0.00060 0.00000 0.01225 0.01206 1.41459 A70 2.09440 0.00027 0.00000 0.01071 0.00971 2.10411 A71 2.09440 -0.00047 0.00000 -0.00420 -0.00442 2.08998 A72 2.09440 0.00021 0.00000 -0.00650 -0.00682 2.08758 A73 0.81745 -0.00414 0.00000 0.00428 0.00401 0.82145 A74 0.83726 -0.00239 0.00000 0.00236 0.00204 0.83930 A75 2.13639 -0.00164 0.00000 0.02902 0.02837 2.16476 A76 0.74012 -0.00175 0.00000 0.00364 0.00331 0.74344 A77 1.95434 0.00297 0.00000 0.04990 0.04984 2.00419 A78 1.40537 0.00201 0.00000 0.02197 0.02156 1.42693 A79 1.35969 -0.00167 0.00000 0.02032 0.02002 1.37971 A80 1.37704 0.00109 0.00000 0.02654 0.02622 1.40326 A81 2.01530 -0.00083 0.00000 0.02847 0.02793 2.04323 A82 2.09440 0.00049 0.00000 0.01219 0.01007 2.10446 A83 2.09440 0.00512 0.00000 0.00526 0.00310 2.09750 A84 2.09440 -0.00561 0.00000 -0.01745 -0.01899 2.07540 D1 3.14159 0.00156 0.00000 -0.01643 -0.01616 3.12543 D2 0.00000 -0.00332 0.00000 -0.07067 -0.07069 -0.07069 D3 -2.12660 -0.00123 0.00000 -0.04239 -0.04301 -2.16961 D4 -1.75577 -0.00215 0.00000 -0.04861 -0.04903 -1.80480 D5 0.00000 0.00748 0.00000 0.10057 0.10119 0.10119 D6 3.14159 0.00259 0.00000 0.04633 0.04666 -3.09494 D7 1.01500 0.00468 0.00000 0.07460 0.07434 1.08933 D8 1.38583 0.00377 0.00000 0.06839 0.06832 1.45415 D9 -1.47116 0.00574 0.00000 0.04190 0.04262 -1.42855 D10 1.67043 0.00085 0.00000 -0.01234 -0.01192 1.65852 D11 -0.45616 0.00294 0.00000 0.01594 0.01577 -0.44040 D12 -0.08533 0.00203 0.00000 0.00972 0.00975 -0.07559 D13 2.53971 0.00311 0.00000 0.01383 0.01397 2.55368 D14 3.01038 0.00402 0.00000 0.01199 0.01211 3.02249 D15 2.02039 0.00490 0.00000 0.02487 0.02512 2.04552 D16 -2.05276 0.00195 0.00000 0.01664 0.01660 -2.03616 D17 3.06383 0.00258 0.00000 0.00853 0.00871 3.07255 D18 -2.74868 0.00349 0.00000 0.00669 0.00685 -2.74183 D19 2.54452 0.00437 0.00000 0.01956 0.01987 2.56439 D20 -1.52863 0.00142 0.00000 0.01133 0.01135 -1.51729 D21 2.05875 0.00126 0.00000 0.00378 0.00407 2.06281 D22 2.52942 0.00217 0.00000 0.00194 0.00220 2.53163 D23 1.53944 0.00305 0.00000 0.01482 0.01522 1.55465 D24 -2.53372 0.00010 0.00000 0.00658 0.00670 -2.52702 D25 -3.14159 0.00083 0.00000 -0.02215 -0.02232 3.11927 D26 0.00000 -0.00760 0.00000 -0.07787 -0.07814 -0.07814 D27 1.53023 -0.00438 0.00000 -0.05681 -0.05717 1.47306 D28 0.00000 0.00571 0.00000 0.03209 0.03229 0.03229 D29 3.14159 -0.00271 0.00000 -0.02363 -0.02353 3.11806 D30 -1.61136 0.00051 0.00000 -0.00256 -0.00256 -1.61393 D31 2.10601 0.00229 0.00000 0.02429 0.02437 2.13038 D32 -1.03558 -0.00614 0.00000 -0.03142 -0.03145 -1.06704 D33 0.49465 -0.00292 0.00000 -0.01036 -0.01048 0.48416 D34 1.76168 0.00289 0.00000 0.02146 0.02169 1.78337 D35 -1.37991 -0.00553 0.00000 -0.03426 -0.03413 -1.41404 D36 0.15032 -0.00231 0.00000 -0.01319 -0.01316 0.13716 D37 -2.55717 -0.00157 0.00000 -0.02770 -0.02725 -2.58442 D38 -1.50628 -0.00203 0.00000 -0.03363 -0.03326 -1.53954 D39 -2.06356 -0.00289 0.00000 -0.03684 -0.03655 -2.10011 D40 1.47341 -0.00009 0.00000 -0.00037 -0.00023 1.47318 D41 2.52430 -0.00055 0.00000 -0.00630 -0.00624 2.51806 D42 1.96702 -0.00142 0.00000 -0.00952 -0.00953 1.95749 D43 -3.05358 -0.00044 0.00000 -0.00241 -0.00231 -3.05588 D44 -2.00269 -0.00090 0.00000 -0.00834 -0.00832 -2.01101 D45 -2.55997 -0.00176 0.00000 -0.01156 -0.01161 -2.57157 D46 2.77168 -0.00193 0.00000 -0.00667 -0.00655 2.76513 D47 -2.46062 -0.00239 0.00000 -0.01260 -0.01256 -2.47318 D48 -3.01790 -0.00326 0.00000 -0.01582 -0.01585 -3.03374 D49 -2.44623 -0.00125 0.00000 0.00363 0.00364 -2.44259 D50 2.43440 0.00039 0.00000 0.00215 0.00201 2.43641 D51 3.11434 0.00070 0.00000 0.00542 0.00538 3.11973 D52 -3.09937 -0.00172 0.00000 -0.00184 -0.00195 -3.10132 D53 1.78126 -0.00008 0.00000 -0.00331 -0.00358 1.77767 D54 2.46120 0.00024 0.00000 -0.00005 -0.00021 2.46099 D55 -1.75688 -0.00287 0.00000 0.00617 0.00622 -1.75066 D56 3.12375 -0.00123 0.00000 0.00469 0.00459 3.12834 D57 -2.47949 -0.00092 0.00000 0.00796 0.00796 -2.47153 D58 2.56615 0.00403 0.00000 0.01813 0.01821 2.58436 D59 1.53929 0.00325 0.00000 0.01621 0.01646 1.55575 D60 2.03601 0.00468 0.00000 0.02158 0.02188 2.05789 D61 -1.48563 0.00097 0.00000 0.00874 0.00862 -1.47701 D62 -2.51250 0.00018 0.00000 0.00682 0.00688 -2.50562 D63 -2.01577 0.00161 0.00000 0.01219 0.01229 -2.00348 D64 3.06626 0.00247 0.00000 0.00764 0.00773 3.07399 D65 2.03940 0.00168 0.00000 0.00572 0.00598 2.04538 D66 2.53613 0.00312 0.00000 0.01109 0.01139 2.54752 D67 -2.73988 0.00350 0.00000 0.00484 0.00494 -2.73494 D68 2.51644 0.00272 0.00000 0.00292 0.00319 2.51963 D69 3.01317 0.00415 0.00000 0.00829 0.00860 3.02177 D70 0.95837 0.00313 0.00000 -0.01198 -0.01164 0.94673 D71 -1.01496 -0.00237 0.00000 0.02165 0.02117 -0.99379 D72 -2.55327 -0.00192 0.00000 -0.01281 -0.01292 -2.56619 D73 -3.01335 -0.00320 0.00000 -0.01733 -0.01735 -3.03070 D74 -2.03029 -0.00333 0.00000 -0.04234 -0.04195 -2.07224 D75 2.00975 -0.00176 0.00000 -0.01394 -0.01390 1.99585 D76 -3.05060 -0.00055 0.00000 -0.00187 -0.00194 -3.05253 D77 2.77250 -0.00182 0.00000 -0.00639 -0.00636 2.76614 D78 -2.52762 -0.00195 0.00000 -0.03141 -0.03097 -2.55858 D79 1.51242 -0.00039 0.00000 -0.00300 -0.00291 1.50951 D80 -2.01004 -0.00065 0.00000 -0.00597 -0.00614 -2.01619 D81 -2.47013 -0.00193 0.00000 -0.01049 -0.01057 -2.48070 D82 -1.48706 -0.00206 0.00000 -0.03551 -0.03517 -1.52224 D83 2.55297 -0.00049 0.00000 -0.00710 -0.00712 2.54586 D84 2.08928 -0.00207 0.00000 -0.00976 -0.01002 2.07926 D85 -2.07867 0.00205 0.00000 0.00857 0.00894 -2.06972 D86 0.51548 -0.00326 0.00000 -0.01120 -0.01145 0.50403 D87 0.16721 -0.00256 0.00000 -0.01415 -0.01420 0.15301 D88 1.62319 -0.00484 0.00000 -0.06651 -0.06707 1.55612 D89 -1.51841 0.00018 0.00000 -0.00740 -0.00748 -1.52588 D90 2.03389 0.00261 0.00000 0.02979 0.02988 2.06377 D91 1.68562 0.00330 0.00000 0.02684 0.02713 1.71275 D92 3.14159 0.00103 0.00000 -0.02553 -0.02573 3.11586 D93 0.00000 0.00605 0.00000 0.03359 0.03386 0.03386 D94 -1.10771 -0.00573 0.00000 -0.02351 -0.02355 -1.13126 D95 -1.45598 -0.00503 0.00000 -0.02646 -0.02630 -1.48228 D96 0.00000 -0.00731 0.00000 -0.07882 -0.07917 -0.07917 D97 3.14159 -0.00229 0.00000 -0.01971 -0.01958 3.12201 D98 -0.47608 0.00314 0.00000 0.01744 0.01709 -0.45899 D99 -2.07481 -0.00128 0.00000 -0.04405 -0.04500 -2.11982 D100 1.06678 0.00477 0.00000 0.07248 0.07203 1.13881 D101 -0.10254 0.00213 0.00000 0.01004 0.01002 -0.09252 D102 -1.70128 -0.00230 0.00000 -0.05145 -0.05208 -1.75335 D103 1.44032 0.00376 0.00000 0.06509 0.06496 1.50527 D104 -1.54286 0.00585 0.00000 0.04592 0.04681 -1.49605 D105 -3.14159 0.00142 0.00000 -0.01557 -0.01529 3.12631 D106 0.00000 0.00748 0.00000 0.10096 0.10174 0.10174 D107 1.59873 0.00082 0.00000 -0.01320 -0.01270 1.58603 D108 0.00000 -0.00360 0.00000 -0.07469 -0.07480 -0.07480 D109 3.14159 0.00245 0.00000 0.04184 0.04224 -3.09936 Item Value Threshold Converged? Maximum Force 0.022758 0.000450 NO RMS Force 0.003791 0.000300 NO Maximum Displacement 0.057630 0.001800 NO RMS Displacement 0.011458 0.001200 NO Predicted change in Energy=-1.346977D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841621 0.296689 1.434699 2 6 0 -0.351406 -0.408524 1.326330 3 1 0 1.687788 -0.139338 1.925094 4 1 0 0.891980 1.319753 1.124900 5 6 0 -1.450958 0.162227 0.709387 6 1 0 -0.403696 -1.419657 1.678970 7 1 0 -2.366292 -0.383646 0.604918 8 1 0 -1.415366 1.177199 0.373665 9 6 0 -0.785766 -0.390780 -1.324934 10 6 0 0.380374 0.343496 -1.208216 11 1 0 -1.678680 0.053322 -1.713973 12 1 0 -0.795408 -1.430530 -1.071544 13 6 0 1.526578 -0.231565 -0.674024 14 1 0 0.385775 1.380409 -1.481327 15 1 0 2.433494 0.332386 -0.596373 16 1 0 1.543665 -1.274990 -0.434176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390102 0.000000 3 H 1.070797 2.142264 0.000000 4 H 1.070127 2.138580 1.844605 0.000000 5 C 2.408335 1.383976 3.379440 2.646106 0.000000 6 H 2.134555 1.072138 2.464569 3.080607 2.130541 7 H 3.382616 2.140284 4.270610 3.713258 1.070853 8 H 2.644821 2.134033 3.710763 2.430744 1.069646 9 C 3.276671 2.686668 4.091989 3.426724 2.210601 10 C 2.683270 2.743166 3.429299 2.580359 2.657788 11 H 4.040455 3.349388 4.961152 4.033775 2.436471 12 H 3.456067 2.644132 4.100400 3.903294 2.477567 13 C 2.279239 2.749465 2.605746 2.458746 3.306754 14 H 3.144114 3.409788 3.950769 2.655625 3.107537 15 H 2.580811 3.464304 2.671404 2.512756 4.101577 16 H 2.540814 2.727900 2.622333 3.096466 3.512990 6 7 8 9 10 6 H 0.000000 7 H 2.465499 0.000000 8 H 3.077492 1.842274 0.000000 9 C 3.198125 2.494482 2.395869 0.000000 10 C 3.472652 3.370514 2.534184 1.382992 0.000000 11 H 3.912456 2.457846 2.385511 1.070454 2.140022 12 H 2.778288 2.524711 3.045197 1.070225 2.132677 13 C 3.267124 4.100397 3.425974 2.407482 1.389187 14 H 4.295476 3.877909 2.593530 2.129337 1.072291 15 H 4.036891 4.999374 4.058128 3.378965 2.142376 16 H 2.877243 4.142701 3.927047 2.646040 2.138195 11 12 13 14 15 11 H 0.000000 12 H 1.842472 0.000000 13 C 3.381765 2.643323 0.000000 14 H 2.465210 3.076442 2.133455 0.000000 15 H 4.270466 3.709375 1.070778 2.464680 0.000000 16 H 3.712923 2.429340 1.070773 3.080321 1.844386 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 -0.949679 1.317807 -0.270586 2 6 0 -1.332980 0.140204 0.360851 3 1 0 -1.070381 2.261673 0.220487 4 1 0 -0.631169 1.301577 -1.292085 5 6 0 -1.194711 -1.078006 -0.281204 6 1 0 -1.691415 0.172361 1.370787 7 1 0 -1.469285 -1.990247 0.207828 8 1 0 -0.858371 -1.118523 -1.295786 9 6 0 0.928749 -1.308089 0.288655 10 6 0 1.294129 -0.150087 -0.373309 11 1 0 0.937991 -2.254107 -0.212182 12 1 0 0.677932 -1.277915 1.328636 13 6 0 1.250257 1.077789 0.274946 14 1 0 1.561328 -0.192136 -1.410924 15 1 0 1.546361 1.972752 -0.232922 16 1 0 1.022417 1.126861 1.320046 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5211038 3.8531179 2.4409378 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 229.9762124583 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) = -231.589489681 A.U. after 13 cycles Convg = 0.7397D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008145624 -0.028460281 -0.026116723 2 6 -0.002665222 0.032419469 0.036639324 3 1 0.000993063 0.004167670 0.004327264 4 1 -0.000630194 0.002933450 0.012972329 5 6 0.019560431 -0.025286619 -0.026128218 6 1 0.000115552 -0.001439778 -0.000313236 7 1 -0.004979644 0.004904352 0.006850767 8 1 -0.008258625 0.004213905 0.013704977 9 6 -0.002466829 0.024311953 0.032573814 10 6 0.023027592 -0.031676405 -0.038848992 11 1 0.000748159 -0.005028529 -0.010740167 12 1 0.000373599 -0.002762983 -0.012139661 13 6 -0.026484506 0.024923584 0.018738326 14 1 -0.000080691 0.001404878 0.000101357 15 1 0.003648647 -0.003503975 -0.003631815 16 1 0.005244292 -0.001120690 -0.007989345 ------------------------------------------------------------------- Cartesian Forces: Max 0.038848992 RMS 0.016491395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011043537 RMS 0.002333007 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02306 0.00286 0.00480 0.00601 0.00714 Eigenvalues --- 0.00860 0.00897 0.00975 0.01024 0.01108 Eigenvalues --- 0.01126 0.01168 0.01214 0.01254 0.01263 Eigenvalues --- 0.01486 0.01628 0.01815 0.01957 0.02182 Eigenvalues --- 0.03205 0.03390 0.03728 0.04495 0.05929 Eigenvalues --- 0.06095 0.06717 0.08243 0.17357 0.22845 Eigenvalues --- 0.24535 0.26601 0.27570 0.28134 0.28854 Eigenvalues --- 0.29835 0.32149 0.32342 0.32494 0.33740 Eigenvalues --- 0.40421 0.40466 Eigenvectors required to have negative eigenvalues: R20 R5 R15 R24 R6 1 -0.31335 0.28360 0.19186 -0.19090 0.18883 R22 R23 D92 D93 R7 1 -0.17341 -0.14757 0.14221 0.14115 0.13968 RFO step: Lambda0=6.978453083D-04 Lambda=-2.20651565D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.611 Iteration 1 RMS(Cart)= 0.01171262 RMS(Int)= 0.00055547 Iteration 2 RMS(Cart)= 0.00027881 RMS(Int)= 0.00047986 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00047986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62691 -0.01054 0.00000 -0.00973 -0.00908 2.61783 R2 2.02351 -0.00048 0.00000 0.00191 0.00195 2.02546 R3 2.02225 -0.00015 0.00000 0.00062 0.00102 2.02327 R4 5.07065 -0.00107 0.00000 0.00725 0.00654 5.07718 R5 4.30714 -0.00187 0.00000 -0.10849 -0.10789 4.19925 R6 4.87703 0.00127 0.00000 -0.04154 -0.04174 4.83529 R7 4.80144 -0.00183 0.00000 -0.05480 -0.05453 4.74691 R8 2.61534 -0.00436 0.00000 -0.01357 -0.01333 2.60201 R9 2.02605 0.00125 0.00000 0.00259 0.00259 2.02864 R10 5.07707 0.00021 0.00000 0.02874 0.02862 5.10568 R11 5.18383 0.00395 0.00000 0.07743 0.07676 5.26059 R12 4.99669 0.00379 0.00000 0.06960 0.06935 5.06603 R13 5.19574 -0.00273 0.00000 -0.01949 -0.01998 5.17575 R14 5.15498 0.00130 0.00000 0.03755 0.03734 5.19232 R15 4.92415 0.00133 0.00000 -0.04464 -0.04461 4.87954 R16 4.87617 0.00360 0.00000 0.08330 0.08309 4.95926 R17 4.64636 -0.00117 0.00000 -0.03084 -0.03073 4.61562 R18 2.02362 0.00001 0.00000 0.00148 0.00169 2.02531 R19 2.02134 -0.00039 0.00000 0.00033 0.00045 2.02179 R20 4.17743 -0.00260 0.00000 -0.02469 -0.02399 4.15344 R21 5.02249 0.00031 0.00000 0.03318 0.03288 5.05538 R22 4.60426 0.00269 0.00000 0.05123 0.05100 4.65526 R23 4.68192 -0.00172 0.00000 -0.00086 -0.00053 4.68140 R24 4.71389 0.00172 0.00000 0.03262 0.03255 4.74643 R25 4.52754 -0.00058 0.00000 0.02228 0.02250 4.55004 R26 4.78891 0.00518 0.00000 0.09419 0.09403 4.88294 R27 2.61348 -0.00481 0.00000 -0.01415 -0.01399 2.59948 R28 2.02287 -0.00025 0.00000 0.00118 0.00148 2.02435 R29 2.02243 -0.00008 0.00000 0.00079 0.00081 2.02324 R30 2.62518 -0.01104 0.00000 -0.01036 -0.00934 2.61584 R31 2.02634 0.00133 0.00000 0.00277 0.00277 2.02911 R32 2.02348 -0.00048 0.00000 0.00182 0.00195 2.02543 R33 2.02347 0.00021 0.00000 0.00117 0.00147 2.02494 A1 2.10287 0.00021 0.00000 0.00474 0.00287 2.10574 A2 2.09765 0.00229 0.00000 -0.00034 -0.00275 2.09490 A3 2.06580 0.00194 0.00000 0.04000 0.03981 2.10561 A4 2.07680 -0.00301 0.00000 -0.01642 -0.01823 2.05857 A5 2.20685 -0.00057 0.00000 0.02675 0.02631 2.23316 A6 1.44913 0.00133 0.00000 0.02159 0.02149 1.47062 A7 1.43703 0.00103 0.00000 0.02593 0.02573 1.46276 A8 1.29732 -0.00015 0.00000 0.03137 0.03140 1.32872 A9 1.94489 0.00045 0.00000 0.04068 0.04052 1.98541 A10 0.83744 -0.00219 0.00000 0.00221 0.00192 0.83936 A11 0.84170 -0.00134 0.00000 0.00162 0.00130 0.84300 A12 0.73663 -0.00075 0.00000 0.00437 0.00408 0.74071 A13 2.10295 0.00010 0.00000 0.00614 0.00471 2.10766 A14 2.08824 0.00001 0.00000 -0.00473 -0.00489 2.08335 A15 1.78476 -0.00207 0.00000 -0.03132 -0.03141 1.75335 A16 1.99423 -0.00206 0.00000 -0.03887 -0.03885 1.95538 A17 2.09071 -0.00030 0.00000 -0.00441 -0.00456 2.08615 A18 1.76379 -0.00314 0.00000 -0.01710 -0.01720 1.74660 A19 1.97712 -0.00304 0.00000 -0.02419 -0.02426 1.95285 A20 1.89961 0.00017 0.00000 0.00357 0.00341 1.90302 A21 2.18395 -0.00123 0.00000 -0.00886 -0.00896 2.17500 A22 1.49629 0.00030 0.00000 0.00710 0.00696 1.50325 A23 1.91061 0.00046 0.00000 0.00316 0.00306 1.91367 A24 1.51736 0.00033 0.00000 0.00353 0.00351 1.52087 A25 0.91732 -0.00264 0.00000 -0.00335 -0.00359 0.91373 A26 1.02107 -0.00202 0.00000 -0.00616 -0.00634 1.01473 A27 0.81325 -0.00142 0.00000 -0.01486 -0.01480 0.79845 A28 0.80302 -0.00194 0.00000 -0.01132 -0.01141 0.79161 A29 1.02370 -0.00207 0.00000 -0.00425 -0.00444 1.01925 A30 0.93803 -0.00170 0.00000 -0.00598 -0.00608 0.93194 A31 2.10874 0.00117 0.00000 0.00840 0.00736 2.11610 A32 2.09994 0.00099 0.00000 0.00168 0.00019 2.10013 A33 2.09347 0.00197 0.00000 0.02214 0.02183 2.11530 A34 2.07319 -0.00247 0.00000 -0.01460 -0.01586 2.05733 A35 2.15718 0.00104 0.00000 0.02219 0.02185 2.17904 A36 1.36974 0.00153 0.00000 0.02629 0.02617 1.39590 A37 1.39828 0.00182 0.00000 0.02674 0.02665 1.42493 A38 1.30088 0.00082 0.00000 0.02188 0.02209 1.32297 A39 1.95583 0.00117 0.00000 0.02392 0.02364 1.97948 A40 0.86299 -0.00091 0.00000 -0.00808 -0.00823 0.85476 A41 0.85383 -0.00071 0.00000 -0.00607 -0.00634 0.84749 A42 0.76849 -0.00073 0.00000 -0.00721 -0.00748 0.76101 A43 0.84865 -0.00074 0.00000 -0.00596 -0.00608 0.84257 A44 0.85950 -0.00071 0.00000 -0.00738 -0.00766 0.85184 A45 2.09006 0.00168 0.00000 0.03218 0.03188 2.12194 A46 0.77150 -0.00080 0.00000 -0.00809 -0.00831 0.76318 A47 2.05720 0.00218 0.00000 0.02510 0.02488 2.08208 A48 1.31963 0.00198 0.00000 0.03448 0.03433 1.35396 A49 1.38360 0.00023 0.00000 0.01124 0.01129 1.39489 A50 1.33558 0.00231 0.00000 0.03518 0.03525 1.37083 A51 2.05510 0.00036 0.00000 0.01002 0.00967 2.06476 A52 2.11035 0.00146 0.00000 0.00917 0.00781 2.11816 A53 2.09836 0.00074 0.00000 0.00098 -0.00020 2.09816 A54 2.07327 -0.00249 0.00000 -0.01440 -0.01552 2.05775 A55 0.93552 -0.00276 0.00000 -0.00672 -0.00684 0.92868 A56 1.06182 -0.00239 0.00000 -0.01044 -0.01055 1.05127 A57 1.79139 -0.00316 0.00000 -0.02092 -0.02080 1.77059 A58 1.84094 0.00057 0.00000 0.01011 0.00986 1.85080 A59 0.82466 -0.00219 0.00000 -0.01579 -0.01582 0.80883 A60 0.82903 -0.00148 0.00000 -0.01708 -0.01698 0.81205 A61 2.09644 -0.00091 0.00000 -0.00083 -0.00091 2.09553 A62 1.05876 -0.00237 0.00000 -0.01258 -0.01272 1.04604 A63 0.99037 -0.00216 0.00000 -0.01506 -0.01506 0.97531 A64 2.03126 -0.00336 0.00000 -0.03164 -0.03163 1.99963 A65 1.43380 0.00063 0.00000 0.01189 0.01187 1.44568 A66 1.83677 -0.00247 0.00000 -0.04220 -0.04216 1.79461 A67 1.82677 0.00036 0.00000 0.01077 0.01052 1.83729 A68 2.07238 -0.00269 0.00000 -0.05338 -0.05324 2.01914 A69 1.41459 0.00057 0.00000 0.01460 0.01447 1.42905 A70 2.10411 0.00036 0.00000 0.00689 0.00521 2.10931 A71 2.08998 -0.00049 0.00000 -0.00498 -0.00516 2.08481 A72 2.08758 -0.00008 0.00000 -0.00541 -0.00558 2.08200 A73 0.82145 -0.00192 0.00000 0.00482 0.00456 0.82602 A74 0.83930 -0.00119 0.00000 0.00234 0.00199 0.84129 A75 2.16476 -0.00032 0.00000 0.03016 0.02974 2.19450 A76 0.74344 -0.00087 0.00000 0.00306 0.00270 0.74614 A77 2.00419 0.00255 0.00000 0.05059 0.05049 2.05468 A78 1.42693 0.00129 0.00000 0.02295 0.02273 1.44966 A79 1.37971 -0.00054 0.00000 0.02099 0.02084 1.40055 A80 1.40326 0.00104 0.00000 0.02686 0.02678 1.43004 A81 2.04323 -0.00012 0.00000 0.02786 0.02747 2.07071 A82 2.10446 0.00039 0.00000 0.00520 0.00297 2.10743 A83 2.09750 0.00231 0.00000 -0.00027 -0.00244 2.09506 A84 2.07540 -0.00322 0.00000 -0.01683 -0.01844 2.05697 D1 3.12543 0.00095 0.00000 -0.00589 -0.00562 3.11981 D2 -0.07069 -0.00300 0.00000 -0.06952 -0.06945 -0.14014 D3 -2.16961 -0.00160 0.00000 -0.04677 -0.04706 -2.21667 D4 -1.80480 -0.00205 0.00000 -0.05067 -0.05086 -1.85565 D5 0.10119 0.00626 0.00000 0.11503 0.11527 0.21646 D6 -3.09494 0.00231 0.00000 0.05140 0.05144 -3.04349 D7 1.08933 0.00370 0.00000 0.07415 0.07383 1.16317 D8 1.45415 0.00325 0.00000 0.07025 0.07004 1.52418 D9 -1.42855 0.00417 0.00000 0.05306 0.05360 -1.37494 D10 1.65852 0.00022 0.00000 -0.01057 -0.01022 1.64829 D11 -0.44040 0.00162 0.00000 0.01219 0.01216 -0.42824 D12 -0.07559 0.00117 0.00000 0.00829 0.00837 -0.06722 D13 2.55368 0.00186 0.00000 0.01084 0.01097 2.56465 D14 3.02249 0.00226 0.00000 0.00991 0.00996 3.03245 D15 2.04552 0.00328 0.00000 0.02738 0.02761 2.07312 D16 -2.03616 0.00139 0.00000 0.01594 0.01589 -2.02027 D17 3.07255 0.00139 0.00000 0.00673 0.00692 3.07947 D18 -2.74183 0.00179 0.00000 0.00580 0.00591 -2.73591 D19 2.56439 0.00281 0.00000 0.02328 0.02356 2.58795 D20 -1.51729 0.00092 0.00000 0.01184 0.01184 -1.50545 D21 2.06281 0.00072 0.00000 0.00237 0.00268 2.06549 D22 2.53163 0.00113 0.00000 0.00145 0.00167 2.53330 D23 1.55465 0.00215 0.00000 0.01892 0.01932 1.57397 D24 -2.52702 0.00026 0.00000 0.00748 0.00760 -2.51942 D25 3.11927 0.00044 0.00000 -0.00842 -0.00853 3.11074 D26 -0.07814 -0.00632 0.00000 -0.10442 -0.10455 -0.18269 D27 1.47306 -0.00358 0.00000 -0.06257 -0.06292 1.41013 D28 0.03229 0.00438 0.00000 0.05531 0.05541 0.08770 D29 3.11806 -0.00237 0.00000 -0.04069 -0.04061 3.07745 D30 -1.61393 0.00037 0.00000 0.00116 0.00101 -1.61291 D31 2.13038 0.00237 0.00000 0.04362 0.04369 2.17407 D32 -1.06704 -0.00439 0.00000 -0.05238 -0.05233 -1.11936 D33 0.48416 -0.00165 0.00000 -0.01053 -0.01070 0.47346 D34 1.78337 0.00264 0.00000 0.04145 0.04166 1.82504 D35 -1.41404 -0.00412 0.00000 -0.05456 -0.05435 -1.46840 D36 0.13716 -0.00138 0.00000 -0.01271 -0.01273 0.12443 D37 -2.58442 -0.00125 0.00000 -0.02531 -0.02501 -2.60943 D38 -1.53954 -0.00165 0.00000 -0.03006 -0.02989 -1.56943 D39 -2.10011 -0.00208 0.00000 -0.02835 -0.02823 -2.12833 D40 1.47318 -0.00012 0.00000 -0.00292 -0.00280 1.47038 D41 2.51806 -0.00052 0.00000 -0.00768 -0.00768 2.51038 D42 1.95749 -0.00095 0.00000 -0.00597 -0.00601 1.95147 D43 -3.05588 -0.00020 0.00000 -0.00213 -0.00207 -3.05796 D44 -2.01101 -0.00060 0.00000 -0.00689 -0.00695 -2.01796 D45 -2.57157 -0.00103 0.00000 -0.00518 -0.00529 -2.57686 D46 2.76513 -0.00089 0.00000 -0.00428 -0.00418 2.76095 D47 -2.47318 -0.00129 0.00000 -0.00903 -0.00906 -2.48224 D48 -3.03374 -0.00172 0.00000 -0.00733 -0.00740 -3.04114 D49 -2.44259 -0.00050 0.00000 0.00221 0.00225 -2.44034 D50 2.43641 0.00002 0.00000 0.00019 0.00009 2.43650 D51 3.11973 0.00037 0.00000 0.00289 0.00288 3.12261 D52 -3.10132 -0.00099 0.00000 -0.00377 -0.00384 -3.10516 D53 1.77767 -0.00047 0.00000 -0.00578 -0.00600 1.77168 D54 2.46099 -0.00012 0.00000 -0.00309 -0.00320 2.45779 D55 -1.75066 -0.00111 0.00000 0.00686 0.00693 -1.74373 D56 3.12834 -0.00058 0.00000 0.00485 0.00477 3.13311 D57 -2.47153 -0.00023 0.00000 0.00754 0.00756 -2.46397 D58 2.58436 0.00258 0.00000 0.02135 0.02138 2.60574 D59 1.55575 0.00227 0.00000 0.02053 0.02077 1.57652 D60 2.05789 0.00310 0.00000 0.02354 0.02379 2.08168 D61 -1.47701 0.00060 0.00000 0.00763 0.00751 -1.46951 D62 -2.50562 0.00028 0.00000 0.00681 0.00690 -2.49872 D63 -2.00348 0.00112 0.00000 0.00983 0.00992 -1.99356 D64 3.07399 0.00133 0.00000 0.00610 0.00618 3.08017 D65 2.04538 0.00101 0.00000 0.00529 0.00557 2.05095 D66 2.54752 0.00185 0.00000 0.00830 0.00860 2.55611 D67 -2.73494 0.00174 0.00000 0.00319 0.00328 -2.73167 D68 2.51963 0.00142 0.00000 0.00237 0.00267 2.52230 D69 3.02177 0.00225 0.00000 0.00538 0.00570 3.02747 D70 0.94673 0.00145 0.00000 -0.01371 -0.01342 0.93331 D71 -0.99379 -0.00087 0.00000 0.02464 0.02417 -0.96962 D72 -2.56619 -0.00120 0.00000 -0.00857 -0.00873 -2.57492 D73 -3.03070 -0.00178 0.00000 -0.01094 -0.01097 -3.04167 D74 -2.07224 -0.00244 0.00000 -0.03555 -0.03538 -2.10762 D75 1.99585 -0.00123 0.00000 -0.01259 -0.01257 1.98329 D76 -3.05253 -0.00028 0.00000 -0.00255 -0.00261 -3.05515 D77 2.76614 -0.00086 0.00000 -0.00493 -0.00485 2.76129 D78 -2.55858 -0.00152 0.00000 -0.02954 -0.02927 -2.58785 D79 1.50951 -0.00031 0.00000 -0.00658 -0.00645 1.50306 D80 -2.01619 -0.00050 0.00000 -0.00571 -0.00596 -2.02215 D81 -2.48070 -0.00108 0.00000 -0.00809 -0.00820 -2.48890 D82 -1.52224 -0.00174 0.00000 -0.03270 -0.03261 -1.55485 D83 2.54586 -0.00053 0.00000 -0.00974 -0.00980 2.53606 D84 2.07926 -0.00114 0.00000 -0.00555 -0.00568 2.07358 D85 -2.06972 0.00111 0.00000 0.00289 0.00323 -2.06649 D86 0.50403 -0.00185 0.00000 -0.01098 -0.01134 0.49269 D87 0.15301 -0.00152 0.00000 -0.01295 -0.01312 0.13989 D88 1.55612 -0.00410 0.00000 -0.07397 -0.07452 1.48160 D89 -1.52588 0.00006 0.00000 -0.00550 -0.00577 -1.53165 D90 2.06377 0.00273 0.00000 0.05273 0.05279 2.11656 D91 1.71275 0.00306 0.00000 0.05076 0.05101 1.76376 D92 3.11586 0.00048 0.00000 -0.01027 -0.01039 3.10547 D93 0.03386 0.00464 0.00000 0.05820 0.05836 0.09222 D94 -1.13126 -0.00392 0.00000 -0.04153 -0.04152 -1.17278 D95 -1.48228 -0.00359 0.00000 -0.04350 -0.04330 -1.52558 D96 -0.07917 -0.00617 0.00000 -0.10453 -0.10470 -0.18387 D97 3.12201 -0.00201 0.00000 -0.03606 -0.03595 3.08606 D98 -0.45899 0.00171 0.00000 0.01284 0.01269 -0.44629 D99 -2.11982 -0.00175 0.00000 -0.05116 -0.05168 -2.17149 D100 1.13881 0.00365 0.00000 0.06905 0.06860 1.20740 D101 -0.09252 0.00121 0.00000 0.00868 0.00870 -0.08383 D102 -1.75335 -0.00225 0.00000 -0.05532 -0.05567 -1.80903 D103 1.50527 0.00315 0.00000 0.06488 0.06460 1.56987 D104 -1.49605 0.00438 0.00000 0.05908 0.05976 -1.43629 D105 3.12631 0.00092 0.00000 -0.00492 -0.00461 3.12169 D106 0.10174 0.00632 0.00000 0.11528 0.11566 0.21741 D107 1.58603 0.00021 0.00000 -0.00929 -0.00887 1.57717 D108 -0.07480 -0.00325 0.00000 -0.07329 -0.07323 -0.14803 D109 -3.09936 0.00215 0.00000 0.04692 0.04704 -3.05232 Item Value Threshold Converged? Maximum Force 0.011044 0.000450 NO RMS Force 0.002333 0.000300 NO Maximum Displacement 0.066069 0.001800 NO RMS Displacement 0.011735 0.001200 NO Predicted change in Energy=-1.157636D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847950 0.281399 1.412054 2 6 0 -0.355473 -0.401535 1.345544 3 1 0 1.688154 -0.140879 1.926405 4 1 0 0.891364 1.317637 1.146246 5 6 0 -1.443820 0.149969 0.707371 6 1 0 -0.406764 -1.413552 1.699962 7 1 0 -2.370089 -0.383138 0.626936 8 1 0 -1.428381 1.175001 0.401232 9 6 0 -0.785392 -0.379120 -1.321749 10 6 0 0.387105 0.334916 -1.234316 11 1 0 -1.670605 0.052075 -1.743673 12 1 0 -0.797782 -1.424864 -1.092490 13 6 0 1.512959 -0.217859 -0.648634 14 1 0 0.396591 1.370944 -1.516290 15 1 0 2.430779 0.333310 -0.597677 16 1 0 1.547104 -1.267852 -0.437524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385298 0.000000 3 H 1.071829 2.140503 0.000000 4 H 1.070667 2.133043 1.835971 0.000000 5 C 2.401262 1.376924 3.373410 2.647478 0.000000 6 H 2.128393 1.073508 2.461636 3.074268 2.122573 7 H 3.378431 2.139022 4.268097 3.714754 1.071750 8 H 2.646124 2.127986 3.710860 2.440616 1.069884 9 C 3.252349 2.701812 4.089706 3.432419 2.197906 10 C 2.686730 2.783785 3.450981 2.624328 2.675190 11 H 4.044048 3.388008 4.978752 4.064107 2.463459 12 H 3.448552 2.680830 4.116093 3.922558 2.477289 13 C 2.222146 2.738890 2.582139 2.442483 3.273620 14 H 3.156902 3.449257 3.975662 2.708642 3.134096 15 H 2.558723 3.475529 2.673450 2.525860 4.092589 16 H 2.511958 2.747660 2.622617 3.102108 3.502374 6 7 8 9 10 6 H 0.000000 7 H 2.463287 0.000000 8 H 3.070995 1.834545 0.000000 9 C 3.216232 2.511704 2.407777 0.000000 10 C 3.506759 3.403231 2.583941 1.375588 0.000000 11 H 3.950187 2.509677 2.433157 1.071238 2.138601 12 H 2.819718 2.552209 3.064010 1.070651 2.126240 13 C 3.260509 4.090533 3.419614 2.400314 1.384244 14 H 4.329326 3.914683 2.654393 2.120767 1.073756 15 H 4.047508 5.006128 4.074234 3.372772 2.140541 16 H 2.899599 4.154539 3.940121 2.648063 2.132918 11 12 13 14 15 11 H 0.000000 12 H 1.834996 0.000000 13 C 3.377434 2.644503 0.000000 14 H 2.462604 3.069638 2.126828 0.000000 15 H 4.267757 3.709396 1.071810 2.461393 0.000000 16 H 3.715089 2.439698 1.071550 3.074192 1.835824 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 -0.979130 1.273472 -0.264134 2 6 0 -1.360202 0.087774 0.342457 3 1 0 -1.167432 2.215530 0.211141 4 1 0 -0.695331 1.280125 -1.296482 5 6 0 -1.142426 -1.122194 -0.277602 6 1 0 -1.729091 0.106916 1.350413 7 1 0 -1.408574 -2.045724 0.196640 8 1 0 -0.831177 -1.156705 -1.300629 9 6 0 0.977352 -1.265866 0.285151 10 6 0 1.328441 -0.099662 -0.354340 11 1 0 1.063438 -2.216273 -0.201539 12 1 0 0.738582 -1.257245 1.328802 13 6 0 1.173055 1.126404 0.269157 14 1 0 1.615209 -0.130424 -1.388637 15 1 0 1.464061 2.032581 -0.223727 16 1 0 0.967776 1.171647 1.319886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5577670 3.8591556 2.4407860 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3410065633 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) = -231.601049024 A.U. after 12 cycles Convg = 0.7891D-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 0.000150550 -0.018749509 -0.023016546 2 6 -0.004883740 0.020061361 0.027818575 3 1 0.000432527 0.003029949 0.003100213 4 1 -0.000485106 0.002249200 0.010638550 5 6 0.012321640 -0.017684506 -0.020869346 6 1 0.000100369 -0.000742548 -0.000274443 7 1 -0.003221916 0.003475820 0.005462823 8 1 -0.006513956 0.003206765 0.010741612 9 6 -0.004544075 0.016437297 0.024238722 10 6 0.014720812 -0.019607176 -0.030867759 11 1 0.001136305 -0.003526614 -0.008191805 12 1 0.000157512 -0.002065678 -0.009425244 13 6 -0.016051019 0.016516966 0.020058992 14 1 0.000071078 0.000609707 -0.000159765 15 1 0.002388184 -0.002595570 -0.002903725 16 1 0.004220833 -0.000615464 -0.006350855 ------------------------------------------------------------------- Cartesian Forces: Max 0.030867759 RMS 0.012040710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004935290 RMS 0.001512541 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 --- -0.02341 0.00287 0.00489 0.00606 0.00718 Eigenvalues --- 0.00859 0.00897 0.00972 0.01034 0.01108 Eigenvalues --- 0.01128 0.01166 0.01215 0.01261 0.01287 Eigenvalues --- 0.01481 0.01625 0.01811 0.01954 0.02164 Eigenvalues --- 0.03195 0.03380 0.03718 0.04460 0.05898 Eigenvalues --- 0.06074 0.06658 0.08180 0.17305 0.22822 Eigenvalues --- 0.24492 0.26576 0.27539 0.28100 0.28758 Eigenvalues --- 0.29780 0.32109 0.32296 0.32455 0.33711 Eigenvalues --- 0.40420 0.40465 Eigenvectors required to have negative eigenvalues: R20 R5 R15 R24 R6 1 -0.31062 0.28970 0.19458 -0.19201 0.19152 R22 R23 R7 D92 D93 1 -0.17596 -0.14626 0.14263 0.14082 0.13634 RFO step: Lambda0=2.372546039D-05 Lambda=-1.57383502D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.671 Iteration 1 RMS(Cart)= 0.01187656 RMS(Int)= 0.00061941 Iteration 2 RMS(Cart)= 0.00031427 RMS(Int)= 0.00053513 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00053513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61783 -0.00412 0.00000 -0.00381 -0.00333 2.61450 R2 2.02546 0.00005 0.00000 0.00235 0.00239 2.02785 R3 2.02327 -0.00003 0.00000 0.00125 0.00163 2.02490 R4 5.07718 -0.00009 0.00000 0.00970 0.00909 5.08627 R5 4.19925 -0.00243 0.00000 -0.09803 -0.09770 4.10155 R6 4.83529 -0.00002 0.00000 -0.03740 -0.03751 4.79778 R7 4.74691 -0.00162 0.00000 -0.05030 -0.05013 4.69678 R8 2.60201 -0.00172 0.00000 0.00159 0.00207 2.60408 R9 2.02864 0.00060 0.00000 0.00161 0.00161 2.03025 R10 5.10568 0.00050 0.00000 0.00921 0.00902 5.11470 R11 5.26059 0.00314 0.00000 0.07405 0.07361 5.33421 R12 5.06603 0.00295 0.00000 0.06439 0.06427 5.13031 R13 5.17575 -0.00122 0.00000 -0.01741 -0.01781 5.15794 R14 5.19232 0.00139 0.00000 0.03433 0.03434 5.22666 R15 4.87954 -0.00003 0.00000 -0.04265 -0.04259 4.83695 R16 4.95926 0.00323 0.00000 0.08588 0.08589 5.04515 R17 4.61562 -0.00088 0.00000 -0.02219 -0.02221 4.59341 R18 2.02531 0.00001 0.00000 0.00164 0.00198 2.02729 R19 2.02179 -0.00005 0.00000 0.00154 0.00200 2.02379 R20 4.15344 -0.00209 0.00000 -0.06938 -0.06903 4.08441 R21 5.05538 0.00066 0.00000 0.01644 0.01604 5.07141 R22 4.65526 0.00178 0.00000 0.02906 0.02869 4.68395 R23 4.68140 -0.00100 0.00000 -0.02290 -0.02280 4.65860 R24 4.74643 0.00097 0.00000 0.00561 0.00543 4.75187 R25 4.55004 -0.00003 0.00000 0.00655 0.00644 4.55648 R26 4.88294 0.00410 0.00000 0.09694 0.09696 4.97990 R27 2.59948 -0.00183 0.00000 0.00192 0.00237 2.60185 R28 2.02435 -0.00013 0.00000 0.00174 0.00225 2.02660 R29 2.02324 0.00009 0.00000 0.00143 0.00165 2.02489 R30 2.61584 -0.00445 0.00000 -0.00392 -0.00312 2.61272 R31 2.02911 0.00063 0.00000 0.00167 0.00167 2.03078 R32 2.02543 0.00002 0.00000 0.00226 0.00237 2.02780 R33 2.02494 0.00015 0.00000 0.00121 0.00142 2.02636 A1 2.10574 0.00012 0.00000 -0.00070 -0.00211 2.10363 A2 2.09490 0.00079 0.00000 -0.00337 -0.00549 2.08941 A3 2.10561 0.00153 0.00000 0.03569 0.03554 2.14114 A4 2.05857 -0.00175 0.00000 -0.01826 -0.01985 2.03872 A5 2.23316 0.00017 0.00000 0.02265 0.02235 2.25550 A6 1.47062 0.00083 0.00000 0.01952 0.01951 1.49013 A7 1.46276 0.00083 0.00000 0.02124 0.02116 1.48391 A8 1.32872 0.00046 0.00000 0.03064 0.03074 1.35947 A9 1.98541 0.00085 0.00000 0.03996 0.03987 2.02527 A10 0.83936 -0.00083 0.00000 0.00123 0.00096 0.84032 A11 0.84300 -0.00053 0.00000 0.00147 0.00118 0.84418 A12 0.74071 -0.00027 0.00000 0.00359 0.00331 0.74402 A13 2.10766 0.00007 0.00000 0.00155 -0.00012 2.10753 A14 2.08335 -0.00009 0.00000 -0.00329 -0.00340 2.07995 A15 1.75335 -0.00137 0.00000 -0.02553 -0.02566 1.72769 A16 1.95538 -0.00149 0.00000 -0.03284 -0.03300 1.92238 A17 2.08615 -0.00028 0.00000 -0.00509 -0.00526 2.08089 A18 1.74660 -0.00170 0.00000 -0.02307 -0.02317 1.72342 A19 1.95285 -0.00178 0.00000 -0.03015 -0.03021 1.92265 A20 1.90302 0.00013 0.00000 0.00357 0.00343 1.90646 A21 2.17500 -0.00066 0.00000 -0.00695 -0.00713 2.16787 A22 1.50325 0.00023 0.00000 0.00614 0.00608 1.50933 A23 1.91367 0.00026 0.00000 0.00415 0.00403 1.91770 A24 1.52087 0.00023 0.00000 0.00475 0.00470 1.52558 A25 0.91373 -0.00106 0.00000 0.00094 0.00065 0.91438 A26 1.01473 -0.00082 0.00000 -0.00127 -0.00149 1.01324 A27 0.79845 -0.00079 0.00000 -0.01142 -0.01155 0.78691 A28 0.79161 -0.00098 0.00000 -0.01001 -0.01014 0.78147 A29 1.01925 -0.00085 0.00000 -0.00125 -0.00157 1.01768 A30 0.93194 -0.00067 0.00000 -0.00225 -0.00247 0.92947 A31 2.11610 0.00054 0.00000 -0.00017 -0.00207 2.11403 A32 2.10013 0.00028 0.00000 -0.00311 -0.00549 2.09463 A33 2.11530 0.00134 0.00000 0.02931 0.02885 2.14415 A34 2.05733 -0.00146 0.00000 -0.01280 -0.01513 2.04219 A35 2.17904 0.00104 0.00000 0.03528 0.03508 2.21412 A36 1.39590 0.00123 0.00000 0.03602 0.03616 1.43207 A37 1.42493 0.00134 0.00000 0.03191 0.03205 1.45697 A38 1.32297 0.00090 0.00000 0.03222 0.03264 1.35561 A39 1.97948 0.00111 0.00000 0.03909 0.03891 2.01839 A40 0.85476 -0.00044 0.00000 -0.00344 -0.00379 0.85097 A41 0.84749 -0.00031 0.00000 -0.00012 -0.00048 0.84701 A42 0.76101 -0.00042 0.00000 -0.00281 -0.00326 0.75775 A43 0.84257 -0.00034 0.00000 -0.00082 -0.00110 0.84146 A44 0.85184 -0.00035 0.00000 -0.00174 -0.00214 0.84970 A45 2.12194 0.00152 0.00000 0.04783 0.04773 2.16967 A46 0.76318 -0.00046 0.00000 -0.00351 -0.00391 0.75927 A47 2.08208 0.00149 0.00000 0.03377 0.03347 2.11555 A48 1.35396 0.00160 0.00000 0.04642 0.04653 1.40049 A49 1.39489 0.00040 0.00000 0.01849 0.01867 1.41357 A50 1.37083 0.00175 0.00000 0.04288 0.04329 1.41412 A51 2.06476 0.00046 0.00000 0.02194 0.02158 2.08634 A52 2.11816 0.00067 0.00000 -0.00048 -0.00298 2.11518 A53 2.09816 0.00018 0.00000 -0.00268 -0.00460 2.09356 A54 2.05775 -0.00146 0.00000 -0.01241 -0.01458 2.04317 A55 0.92868 -0.00116 0.00000 -0.00256 -0.00275 0.92593 A56 1.05127 -0.00110 0.00000 -0.00840 -0.00865 1.04262 A57 1.77059 -0.00176 0.00000 -0.02774 -0.02761 1.74298 A58 1.85080 0.00043 0.00000 0.01358 0.01328 1.86409 A59 0.80883 -0.00114 0.00000 -0.01458 -0.01465 0.79419 A60 0.81205 -0.00087 0.00000 -0.01429 -0.01441 0.79765 A61 2.09553 -0.00034 0.00000 0.00449 0.00430 2.09982 A62 1.04604 -0.00107 0.00000 -0.00816 -0.00835 1.03770 A63 0.97531 -0.00102 0.00000 -0.01251 -0.01261 0.96269 A64 1.99963 -0.00205 0.00000 -0.03915 -0.03910 1.96053 A65 1.44568 0.00052 0.00000 0.01613 0.01607 1.46175 A66 1.79461 -0.00174 0.00000 -0.03695 -0.03691 1.75770 A67 1.83729 0.00037 0.00000 0.01400 0.01371 1.85100 A68 2.01914 -0.00204 0.00000 -0.04860 -0.04865 1.97049 A69 1.42905 0.00052 0.00000 0.01694 0.01689 1.44595 A70 2.10931 0.00020 0.00000 0.00166 -0.00039 2.10892 A71 2.08481 -0.00037 0.00000 -0.00551 -0.00561 2.07920 A72 2.08200 -0.00017 0.00000 -0.00389 -0.00389 2.07811 A73 0.82602 -0.00065 0.00000 0.00441 0.00421 0.83023 A74 0.84129 -0.00044 0.00000 0.00209 0.00177 0.84306 A75 2.19450 0.00037 0.00000 0.02795 0.02773 2.22222 A76 0.74614 -0.00035 0.00000 0.00203 0.00169 0.74783 A77 2.05468 0.00203 0.00000 0.04747 0.04744 2.10212 A78 1.44966 0.00083 0.00000 0.02192 0.02182 1.47148 A79 1.40055 0.00006 0.00000 0.01755 0.01747 1.41802 A80 1.43004 0.00087 0.00000 0.02402 0.02411 1.45415 A81 2.07071 0.00032 0.00000 0.02380 0.02347 2.09418 A82 2.10743 0.00017 0.00000 -0.00152 -0.00339 2.10403 A83 2.09506 0.00080 0.00000 -0.00296 -0.00479 2.09027 A84 2.05697 -0.00181 0.00000 -0.01760 -0.01898 2.03798 D1 3.11981 0.00053 0.00000 0.00679 0.00694 3.12675 D2 -0.14014 -0.00244 0.00000 -0.06028 -0.06019 -0.20034 D3 -2.21667 -0.00153 0.00000 -0.04403 -0.04403 -2.26070 D4 -1.85565 -0.00174 0.00000 -0.04571 -0.04570 -1.90135 D5 0.21646 0.00487 0.00000 0.11846 0.11838 0.33483 D6 -3.04349 0.00190 0.00000 0.05138 0.05124 -2.99225 D7 1.16317 0.00281 0.00000 0.06764 0.06740 1.23057 D8 1.52418 0.00260 0.00000 0.06595 0.06574 1.58992 D9 -1.37494 0.00290 0.00000 0.05949 0.05974 -1.31521 D10 1.64829 -0.00008 0.00000 -0.00759 -0.00740 1.64089 D11 -0.42824 0.00084 0.00000 0.00867 0.00877 -0.41947 D12 -0.06722 0.00062 0.00000 0.00698 0.00710 -0.06012 D13 2.56465 0.00098 0.00000 0.00684 0.00694 2.57159 D14 3.03245 0.00112 0.00000 0.00686 0.00681 3.03926 D15 2.07312 0.00202 0.00000 0.02819 0.02835 2.10147 D16 -2.02027 0.00092 0.00000 0.01430 0.01422 -2.00605 D17 3.07947 0.00067 0.00000 0.00545 0.00562 3.08509 D18 -2.73591 0.00081 0.00000 0.00547 0.00549 -2.73043 D19 2.58795 0.00171 0.00000 0.02680 0.02702 2.61497 D20 -1.50545 0.00061 0.00000 0.01291 0.01289 -1.49255 D21 2.06549 0.00037 0.00000 0.00166 0.00195 2.06745 D22 2.53330 0.00051 0.00000 0.00168 0.00182 2.53512 D23 1.57397 0.00141 0.00000 0.02301 0.02335 1.59732 D24 -2.51942 0.00031 0.00000 0.00912 0.00923 -2.51020 D25 3.11074 0.00021 0.00000 0.00582 0.00562 3.11636 D26 -0.18269 -0.00491 0.00000 -0.12118 -0.12102 -0.30372 D27 1.41013 -0.00275 0.00000 -0.06324 -0.06350 1.34664 D28 0.08770 0.00318 0.00000 0.07287 0.07267 0.16036 D29 3.07745 -0.00194 0.00000 -0.05412 -0.05398 3.02347 D30 -1.61291 0.00021 0.00000 0.00382 0.00355 -1.60936 D31 2.17407 0.00208 0.00000 0.05810 0.05800 2.23207 D32 -1.11936 -0.00303 0.00000 -0.06890 -0.06865 -1.18801 D33 0.47346 -0.00088 0.00000 -0.01096 -0.01112 0.46235 D34 1.82504 0.00219 0.00000 0.05692 0.05691 1.88195 D35 -1.46840 -0.00293 0.00000 -0.07007 -0.06973 -1.53812 D36 0.12443 -0.00078 0.00000 -0.01213 -0.01220 0.11223 D37 -2.60943 -0.00096 0.00000 -0.02214 -0.02199 -2.63141 D38 -1.56943 -0.00126 0.00000 -0.02584 -0.02592 -1.59535 D39 -2.12833 -0.00140 0.00000 -0.01907 -0.01909 -2.14742 D40 1.47038 -0.00014 0.00000 -0.00566 -0.00550 1.46488 D41 2.51038 -0.00044 0.00000 -0.00936 -0.00943 2.50094 D42 1.95147 -0.00058 0.00000 -0.00258 -0.00260 1.94887 D43 -3.05796 -0.00011 0.00000 -0.00272 -0.00268 -3.06064 D44 -2.01796 -0.00041 0.00000 -0.00642 -0.00661 -2.02457 D45 -2.57686 -0.00056 0.00000 0.00035 0.00022 -2.57665 D46 2.76095 -0.00037 0.00000 -0.00285 -0.00278 2.75817 D47 -2.48224 -0.00067 0.00000 -0.00655 -0.00671 -2.48894 D48 -3.04114 -0.00081 0.00000 0.00023 0.00012 -3.04102 D49 -2.44034 -0.00010 0.00000 0.00132 0.00141 -2.43893 D50 2.43650 -0.00009 0.00000 -0.00196 -0.00205 2.43444 D51 3.12261 0.00015 0.00000 0.00067 0.00067 3.12327 D52 -3.10516 -0.00048 0.00000 -0.00562 -0.00560 -3.11076 D53 1.77168 -0.00047 0.00000 -0.00890 -0.00906 1.76262 D54 2.45779 -0.00022 0.00000 -0.00627 -0.00634 2.45145 D55 -1.74373 -0.00016 0.00000 0.00780 0.00794 -1.73579 D56 3.13311 -0.00014 0.00000 0.00451 0.00448 3.13758 D57 -2.46397 0.00010 0.00000 0.00715 0.00720 -2.45677 D58 2.60574 0.00154 0.00000 0.02414 0.02411 2.62985 D59 1.57652 0.00148 0.00000 0.02448 0.02468 1.60120 D60 2.08168 0.00187 0.00000 0.02420 0.02437 2.10605 D61 -1.46951 0.00036 0.00000 0.00693 0.00681 -1.46270 D62 -2.49872 0.00031 0.00000 0.00728 0.00737 -2.49135 D63 -1.99356 0.00069 0.00000 0.00699 0.00707 -1.98649 D64 3.08017 0.00063 0.00000 0.00513 0.00515 3.08532 D65 2.05095 0.00058 0.00000 0.00547 0.00572 2.05667 D66 2.55611 0.00097 0.00000 0.00519 0.00541 2.56153 D67 -2.73167 0.00074 0.00000 0.00278 0.00283 -2.72884 D68 2.52230 0.00069 0.00000 0.00313 0.00339 2.52570 D69 3.02747 0.00108 0.00000 0.00284 0.00309 3.03055 D70 0.93331 0.00048 0.00000 -0.01147 -0.01124 0.92207 D71 -0.96962 -0.00006 0.00000 0.02264 0.02221 -0.94741 D72 -2.57492 -0.00071 0.00000 -0.00433 -0.00448 -2.57940 D73 -3.04167 -0.00091 0.00000 -0.00448 -0.00447 -3.04614 D74 -2.10762 -0.00169 0.00000 -0.02722 -0.02725 -2.13487 D75 1.98329 -0.00080 0.00000 -0.01101 -0.01097 1.97232 D76 -3.05515 -0.00018 0.00000 -0.00385 -0.00384 -3.05899 D77 2.76129 -0.00038 0.00000 -0.00400 -0.00384 2.75745 D78 -2.58785 -0.00115 0.00000 -0.02674 -0.02662 -2.61446 D79 1.50306 -0.00027 0.00000 -0.01053 -0.01034 1.49272 D80 -2.02215 -0.00040 0.00000 -0.00603 -0.00633 -2.02848 D81 -2.48890 -0.00060 0.00000 -0.00619 -0.00632 -2.49522 D82 -1.55485 -0.00138 0.00000 -0.02892 -0.02910 -1.58395 D83 2.53606 -0.00049 0.00000 -0.01271 -0.01282 2.52324 D84 2.07358 -0.00061 0.00000 -0.00315 -0.00311 2.07047 D85 -2.06649 0.00057 0.00000 -0.00039 -0.00012 -2.06661 D86 0.49269 -0.00102 0.00000 -0.01161 -0.01202 0.48066 D87 0.13989 -0.00088 0.00000 -0.01226 -0.01253 0.12736 D88 1.48160 -0.00324 0.00000 -0.07595 -0.07638 1.40522 D89 -1.53165 -0.00009 0.00000 -0.00570 -0.00612 -1.53778 D90 2.11656 0.00243 0.00000 0.07067 0.07049 2.18705 D91 1.76376 0.00258 0.00000 0.07003 0.06998 1.83374 D92 3.10547 0.00021 0.00000 0.00634 0.00613 3.11160 D93 0.09222 0.00336 0.00000 0.07659 0.07639 0.16860 D94 -1.17278 -0.00261 0.00000 -0.05577 -0.05563 -1.22841 D95 -1.52558 -0.00247 0.00000 -0.05641 -0.05614 -1.58172 D96 -0.18387 -0.00484 0.00000 -0.12010 -0.11999 -0.30386 D97 3.08606 -0.00168 0.00000 -0.04985 -0.04973 3.03633 D98 -0.44629 0.00087 0.00000 0.00910 0.00917 -0.43712 D99 -2.17149 -0.00173 0.00000 -0.05136 -0.05143 -2.22292 D100 1.20740 0.00267 0.00000 0.05965 0.05940 1.26680 D101 -0.08383 0.00064 0.00000 0.00771 0.00779 -0.07604 D102 -1.80903 -0.00196 0.00000 -0.05274 -0.05281 -1.86184 D103 1.56987 0.00244 0.00000 0.05827 0.05801 1.62788 D104 -1.43629 0.00313 0.00000 0.06782 0.06816 -1.36813 D105 3.12169 0.00054 0.00000 0.00737 0.00756 3.12926 D106 0.21741 0.00494 0.00000 0.11838 0.11838 0.33579 D107 1.57717 -0.00004 0.00000 -0.00243 -0.00218 1.57499 D108 -0.14803 -0.00263 0.00000 -0.06289 -0.06278 -0.21081 D109 -3.05232 0.00177 0.00000 0.04813 0.04804 -3.00428 Item Value Threshold Converged? Maximum Force 0.004935 0.000450 NO RMS Force 0.001513 0.000300 NO Maximum Displacement 0.070161 0.001800 NO RMS Displacement 0.011878 0.001200 NO Predicted change in Energy=-9.065030D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.855526 0.268031 1.392312 2 6 0 -0.357813 -0.396166 1.363606 3 1 0 1.689810 -0.143660 1.927109 4 1 0 0.892860 1.315763 1.170859 5 6 0 -1.437157 0.136791 0.692855 6 1 0 -0.409192 -1.408534 1.719584 7 1 0 -2.374001 -0.383928 0.647372 8 1 0 -1.444122 1.174444 0.427997 9 6 0 -0.792650 -0.367274 -1.307663 10 6 0 0.394924 0.327694 -1.258851 11 1 0 -1.662670 0.051845 -1.774043 12 1 0 -0.804683 -1.420449 -1.110564 13 6 0 1.502131 -0.204961 -0.624868 14 1 0 0.408785 1.361084 -1.553417 15 1 0 2.428700 0.335671 -0.599279 16 1 0 1.553256 -1.259902 -0.439612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383536 0.000000 3 H 1.073092 2.138703 0.000000 4 H 1.071530 2.128857 1.826734 0.000000 5 C 2.400595 1.378018 3.373419 2.654701 0.000000 6 H 2.125438 1.074359 2.459427 3.068913 2.121064 7 H 3.377844 2.139663 4.267319 3.719592 1.072797 8 H 2.653275 2.126558 3.715678 2.456278 1.070944 9 C 3.226447 2.706584 4.083669 3.437532 2.161375 10 C 2.691538 2.822741 3.471202 2.669777 2.683676 11 H 4.051402 3.427566 4.997587 4.098862 2.478641 12 H 3.445525 2.714841 4.132812 3.946314 2.465226 13 C 2.170446 2.729464 2.559602 2.430730 3.239228 14 H 3.173588 3.490648 4.002416 2.767320 3.154700 15 H 2.538875 3.486137 2.675509 2.540231 4.080933 16 H 2.485428 2.765830 2.620307 3.108664 3.489384 6 7 8 9 10 6 H 0.000000 7 H 2.461692 0.000000 8 H 3.067744 1.827928 0.000000 9 C 3.224202 2.514579 2.411188 0.000000 10 C 3.540079 3.436136 2.635248 1.376842 0.000000 11 H 3.988652 2.561082 2.481325 1.072431 2.138974 12 H 2.857672 2.574388 3.083751 1.071526 2.125335 13 C 3.255486 4.083506 3.419311 2.399703 1.382593 14 H 4.364906 3.953788 2.719210 2.119213 1.074642 15 H 4.058695 5.013771 4.093603 3.372393 2.138070 16 H 2.921544 4.167998 3.957659 2.655856 2.129166 11 12 13 14 15 11 H 0.000000 12 H 1.828660 0.000000 13 C 3.376762 2.652300 0.000000 14 H 2.460429 3.066846 2.123701 0.000000 15 H 4.266139 3.714853 1.073065 2.458029 0.000000 16 H 3.720695 2.456791 1.072303 3.069192 1.826951 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 -0.993825 1.243576 -0.259355 2 6 0 -1.383129 0.051321 0.324719 3 1 0 -1.235108 2.181420 0.202984 4 1 0 -0.745052 1.268246 -1.301315 5 6 0 -1.090914 -1.155011 -0.273869 6 1 0 -1.762588 0.059903 1.329799 7 1 0 -1.369697 -2.083738 0.185085 8 1 0 -0.815997 -1.186997 -1.308432 9 6 0 0.996358 -1.237763 0.281102 10 6 0 1.359015 -0.061313 -0.335453 11 1 0 1.161498 -2.186265 -0.191317 12 1 0 0.778754 -1.246953 1.330260 13 6 0 1.110680 1.159160 0.264830 14 1 0 1.668713 -0.083730 -1.364258 15 1 0 1.405387 2.072833 -0.214563 16 1 0 0.924979 1.205461 1.319915 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5766164 3.8785670 2.4418973 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5544149934 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) = -231.610058376 A.U. after 13 cycles Convg = 0.1678D-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 0.002544948 -0.011503592 -0.017210901 2 6 -0.004889252 0.012362668 0.018329759 3 1 0.000113647 0.001878556 0.001706020 4 1 -0.000183140 0.001371978 0.007746111 5 6 0.008427164 -0.011754558 -0.015373396 6 1 0.000086559 -0.000334127 -0.000172218 7 1 -0.001788610 0.002318890 0.003720423 8 1 -0.004922203 0.001820092 0.007734611 9 6 -0.003837189 0.011306554 0.017412214 10 6 0.008325960 -0.012589951 -0.021287279 11 1 0.001158845 -0.002466391 -0.005417493 12 1 -0.000156838 -0.001150608 -0.006715566 13 6 -0.009429044 0.010561583 0.016075820 14 1 0.000183765 0.000116358 -0.000418316 15 1 0.001304365 -0.001762780 -0.001826582 16 1 0.003061024 -0.000174672 -0.004303205 ------------------------------------------------------------------- Cartesian Forces: Max 0.021287279 RMS 0.008262230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003519372 RMS 0.001001091 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 --- -0.02336 0.00287 0.00507 0.00625 0.00717 Eigenvalues --- 0.00857 0.00895 0.00963 0.01038 0.01107 Eigenvalues --- 0.01129 0.01164 0.01220 0.01256 0.01326 Eigenvalues --- 0.01474 0.01619 0.01805 0.01948 0.02143 Eigenvalues --- 0.03179 0.03364 0.03700 0.04434 0.05842 Eigenvalues --- 0.06028 0.06565 0.08061 0.17229 0.22776 Eigenvalues --- 0.24420 0.26528 0.27480 0.28018 0.28603 Eigenvalues --- 0.29670 0.32042 0.32222 0.32359 0.33651 Eigenvalues --- 0.40419 0.40463 Eigenvectors required to have negative eigenvalues: R20 R5 R15 R6 R24 1 -0.30964 0.29524 0.19681 0.19373 -0.19271 R22 R23 R7 D92 R25 1 -0.17774 -0.14584 0.14493 0.13860 -0.13365 RFO step: Lambda0=4.049146723D-06 Lambda=-9.93185002D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.733 Iteration 1 RMS(Cart)= 0.01166069 RMS(Int)= 0.00064035 Iteration 2 RMS(Cart)= 0.00032275 RMS(Int)= 0.00054346 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00054346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61450 -0.00127 0.00000 0.00063 0.00102 2.61553 R2 2.02785 0.00016 0.00000 0.00209 0.00209 2.02994 R3 2.02490 -0.00005 0.00000 0.00170 0.00210 2.02700 R4 5.08627 0.00015 0.00000 0.00470 0.00416 5.09043 R5 4.10155 -0.00215 0.00000 -0.09567 -0.09552 4.00603 R6 4.79778 -0.00052 0.00000 -0.04280 -0.04285 4.75492 R7 4.69678 -0.00127 0.00000 -0.05365 -0.05355 4.64323 R8 2.60408 -0.00087 0.00000 0.00599 0.00647 2.61055 R9 2.03025 0.00025 0.00000 0.00102 0.00102 2.03126 R10 5.11470 0.00019 0.00000 -0.00811 -0.00837 5.10633 R11 5.33421 0.00208 0.00000 0.06157 0.06132 5.39552 R12 5.13031 0.00194 0.00000 0.05370 0.05368 5.18398 R13 5.15794 -0.00057 0.00000 -0.02231 -0.02261 5.13533 R14 5.22666 0.00108 0.00000 0.02454 0.02466 5.25133 R15 4.83695 -0.00057 0.00000 -0.05176 -0.05165 4.78530 R16 5.04515 0.00248 0.00000 0.08294 0.08303 5.12818 R17 4.59341 -0.00064 0.00000 -0.02070 -0.02081 4.57260 R18 2.02729 -0.00002 0.00000 0.00195 0.00228 2.02958 R19 2.02379 -0.00008 0.00000 0.00215 0.00283 2.02663 R20 4.08441 -0.00166 0.00000 -0.09169 -0.09161 3.99280 R21 5.07141 0.00036 0.00000 0.00292 0.00241 5.07382 R22 4.68395 0.00094 0.00000 0.00835 0.00802 4.69197 R23 4.65860 -0.00070 0.00000 -0.03724 -0.03724 4.62136 R24 4.75187 0.00037 0.00000 -0.01678 -0.01690 4.73496 R25 4.55648 0.00003 0.00000 -0.00324 -0.00353 4.55295 R26 4.97990 0.00289 0.00000 0.09605 0.09613 5.07603 R27 2.60185 -0.00091 0.00000 0.00641 0.00692 2.60877 R28 2.02660 -0.00013 0.00000 0.00222 0.00276 2.02937 R29 2.02489 0.00006 0.00000 0.00175 0.00208 2.02697 R30 2.61272 -0.00149 0.00000 0.00091 0.00157 2.61429 R31 2.03078 0.00023 0.00000 0.00097 0.00097 2.03175 R32 2.02780 0.00012 0.00000 0.00208 0.00216 2.02996 R33 2.02636 0.00007 0.00000 0.00124 0.00139 2.02775 A1 2.10363 0.00005 0.00000 -0.00441 -0.00533 2.09830 A2 2.08941 0.00014 0.00000 -0.00506 -0.00685 2.08256 A3 2.14114 0.00104 0.00000 0.03226 0.03216 2.17330 A4 2.03872 -0.00105 0.00000 -0.01959 -0.02091 2.01781 A5 2.25550 0.00032 0.00000 0.01717 0.01695 2.27245 A6 1.49013 0.00048 0.00000 0.01506 0.01506 1.50519 A7 1.48391 0.00053 0.00000 0.01365 0.01359 1.49751 A8 1.35947 0.00056 0.00000 0.02935 0.02946 1.38892 A9 2.02527 0.00082 0.00000 0.04014 0.04008 2.06535 A10 0.84032 -0.00024 0.00000 0.00197 0.00176 0.84208 A11 0.84418 -0.00018 0.00000 0.00264 0.00241 0.84660 A12 0.74402 -0.00007 0.00000 0.00407 0.00383 0.74785 A13 2.10753 -0.00003 0.00000 -0.00187 -0.00350 2.10404 A14 2.07995 -0.00011 0.00000 -0.00355 -0.00366 2.07629 A15 1.72769 -0.00089 0.00000 -0.02145 -0.02162 1.70607 A16 1.92238 -0.00101 0.00000 -0.02763 -0.02788 1.89451 A17 2.08089 -0.00019 0.00000 -0.00509 -0.00525 2.07565 A18 1.72342 -0.00092 0.00000 -0.02296 -0.02312 1.70030 A19 1.92265 -0.00102 0.00000 -0.02877 -0.02887 1.89377 A20 1.90646 0.00009 0.00000 0.00270 0.00259 1.90904 A21 2.16787 -0.00038 0.00000 -0.00752 -0.00774 2.16013 A22 1.50933 0.00016 0.00000 0.00436 0.00435 1.51368 A23 1.91770 0.00012 0.00000 0.00243 0.00231 1.92001 A24 1.52558 0.00013 0.00000 0.00264 0.00259 1.52816 A25 0.91438 -0.00040 0.00000 0.00374 0.00343 0.91781 A26 1.01324 -0.00031 0.00000 0.00296 0.00273 1.01597 A27 0.78691 -0.00048 0.00000 -0.00908 -0.00929 0.77761 A28 0.78147 -0.00049 0.00000 -0.00762 -0.00776 0.77371 A29 1.01768 -0.00033 0.00000 0.00155 0.00118 1.01885 A30 0.92947 -0.00023 0.00000 0.00186 0.00160 0.93108 A31 2.11403 0.00010 0.00000 -0.00728 -0.00920 2.10483 A32 2.09463 0.00005 0.00000 -0.00677 -0.00939 2.08525 A33 2.14415 0.00087 0.00000 0.03069 0.03023 2.17438 A34 2.04219 -0.00098 0.00000 -0.01674 -0.01946 2.02274 A35 2.21412 0.00077 0.00000 0.03651 0.03644 2.25055 A36 1.43207 0.00091 0.00000 0.03683 0.03709 1.46916 A37 1.45697 0.00088 0.00000 0.02909 0.02936 1.48633 A38 1.35561 0.00076 0.00000 0.03621 0.03675 1.39236 A39 2.01839 0.00091 0.00000 0.04620 0.04609 2.06448 A40 0.85097 -0.00028 0.00000 -0.00134 -0.00176 0.84921 A41 0.84701 -0.00016 0.00000 0.00256 0.00221 0.84922 A42 0.75775 -0.00027 0.00000 -0.00080 -0.00131 0.75644 A43 0.84146 -0.00020 0.00000 0.00187 0.00158 0.84304 A44 0.84970 -0.00021 0.00000 0.00108 0.00066 0.85036 A45 2.16967 0.00113 0.00000 0.05094 0.05104 2.22071 A46 0.75927 -0.00030 0.00000 -0.00143 -0.00191 0.75736 A47 2.11555 0.00103 0.00000 0.03768 0.03742 2.15297 A48 1.40049 0.00119 0.00000 0.04816 0.04841 1.44890 A49 1.41357 0.00035 0.00000 0.01928 0.01953 1.43309 A50 1.41412 0.00121 0.00000 0.04209 0.04272 1.45684 A51 2.08634 0.00039 0.00000 0.02564 0.02528 2.11162 A52 2.11518 0.00016 0.00000 -0.00837 -0.01111 2.10408 A53 2.09356 0.00001 0.00000 -0.00574 -0.00783 2.08573 A54 2.04317 -0.00097 0.00000 -0.01630 -0.01881 2.02436 A55 0.92593 -0.00047 0.00000 -0.00001 -0.00021 0.92572 A56 1.04262 -0.00052 0.00000 -0.00652 -0.00683 1.03579 A57 1.74298 -0.00097 0.00000 -0.02870 -0.02863 1.71435 A58 1.86409 0.00030 0.00000 0.01545 0.01512 1.87921 A59 0.79419 -0.00058 0.00000 -0.01221 -0.01231 0.78188 A60 0.79765 -0.00056 0.00000 -0.01246 -0.01268 0.78496 A61 2.09982 -0.00009 0.00000 0.00868 0.00841 2.10824 A62 1.03770 -0.00048 0.00000 -0.00474 -0.00494 1.03276 A63 0.96269 -0.00049 0.00000 -0.00944 -0.00958 0.95312 A64 1.96053 -0.00123 0.00000 -0.03982 -0.03983 1.92070 A65 1.46175 0.00040 0.00000 0.01826 0.01818 1.47992 A66 1.75770 -0.00115 0.00000 -0.03287 -0.03284 1.72486 A67 1.85100 0.00031 0.00000 0.01671 0.01639 1.86739 A68 1.97049 -0.00142 0.00000 -0.04438 -0.04451 1.92597 A69 1.44595 0.00044 0.00000 0.01955 0.01955 1.46550 A70 2.10892 0.00006 0.00000 -0.00207 -0.00417 2.10475 A71 2.07920 -0.00025 0.00000 -0.00543 -0.00540 2.07381 A72 2.07811 -0.00018 0.00000 -0.00388 -0.00376 2.07435 A73 0.83023 -0.00011 0.00000 0.00552 0.00541 0.83564 A74 0.84306 -0.00012 0.00000 0.00315 0.00288 0.84595 A75 2.22222 0.00050 0.00000 0.02524 0.02513 2.24735 A76 0.74783 -0.00013 0.00000 0.00245 0.00215 0.74998 A77 2.10212 0.00141 0.00000 0.04519 0.04523 2.14734 A78 1.47148 0.00051 0.00000 0.01925 0.01917 1.49065 A79 1.41802 0.00021 0.00000 0.01271 0.01263 1.43065 A80 1.45415 0.00061 0.00000 0.01951 0.01965 1.47380 A81 2.09418 0.00037 0.00000 0.01997 0.01965 2.11383 A82 2.10403 0.00006 0.00000 -0.00563 -0.00711 2.09692 A83 2.09027 0.00012 0.00000 -0.00471 -0.00616 2.08411 A84 2.03798 -0.00105 0.00000 -0.01846 -0.01958 2.01840 D1 3.12675 0.00035 0.00000 0.01493 0.01500 -3.14143 D2 -0.20034 -0.00169 0.00000 -0.05075 -0.05063 -0.25097 D3 -2.26070 -0.00110 0.00000 -0.03703 -0.03691 -2.29761 D4 -1.90135 -0.00121 0.00000 -0.03765 -0.03756 -1.93891 D5 0.33483 0.00339 0.00000 0.11425 0.11402 0.44885 D6 -2.99225 0.00135 0.00000 0.04856 0.04839 -2.94387 D7 1.23057 0.00193 0.00000 0.06228 0.06211 1.29268 D8 1.58992 0.00182 0.00000 0.06166 0.06146 1.65138 D9 -1.31521 0.00189 0.00000 0.05824 0.05831 -1.25690 D10 1.64089 -0.00015 0.00000 -0.00745 -0.00732 1.63357 D11 -0.41947 0.00043 0.00000 0.00628 0.00640 -0.41307 D12 -0.06012 0.00032 0.00000 0.00566 0.00575 -0.05437 D13 2.57159 0.00045 0.00000 0.00202 0.00210 2.57370 D14 3.03926 0.00046 0.00000 0.00183 0.00169 3.04096 D15 2.10147 0.00117 0.00000 0.02571 0.02582 2.12729 D16 -2.00605 0.00054 0.00000 0.01211 0.01202 -1.99403 D17 3.08509 0.00031 0.00000 0.00520 0.00537 3.09046 D18 -2.73043 0.00032 0.00000 0.00501 0.00496 -2.72547 D19 2.61497 0.00103 0.00000 0.02890 0.02908 2.64405 D20 -1.49255 0.00040 0.00000 0.01529 0.01528 -1.47727 D21 2.06745 0.00021 0.00000 0.00169 0.00197 2.06942 D22 2.53512 0.00022 0.00000 0.00150 0.00156 2.53667 D23 1.59732 0.00093 0.00000 0.02539 0.02569 1.62301 D24 -2.51020 0.00030 0.00000 0.01178 0.01188 -2.49831 D25 3.11636 0.00011 0.00000 0.00820 0.00791 3.12427 D26 -0.30372 -0.00352 0.00000 -0.12421 -0.12384 -0.42755 D27 1.34664 -0.00191 0.00000 -0.06076 -0.06087 1.28576 D28 0.16036 0.00214 0.00000 0.07376 0.07335 0.23371 D29 3.02347 -0.00149 0.00000 -0.05865 -0.05839 2.96508 D30 -1.60936 0.00013 0.00000 0.00480 0.00457 -1.60479 D31 2.23207 0.00154 0.00000 0.05776 0.05743 2.28950 D32 -1.18801 -0.00209 0.00000 -0.07466 -0.07431 -1.26232 D33 0.46235 -0.00048 0.00000 -0.01120 -0.01135 0.45100 D34 1.88195 0.00158 0.00000 0.05681 0.05656 1.93851 D35 -1.53812 -0.00204 0.00000 -0.07561 -0.07518 -1.61330 D36 0.11223 -0.00043 0.00000 -0.01215 -0.01222 0.10001 D37 -2.63141 -0.00070 0.00000 -0.02124 -0.02111 -2.65253 D38 -1.59535 -0.00092 0.00000 -0.02475 -0.02495 -1.62030 D39 -2.14742 -0.00089 0.00000 -0.01365 -0.01372 -2.16114 D40 1.46488 -0.00013 0.00000 -0.00678 -0.00658 1.45830 D41 2.50094 -0.00035 0.00000 -0.01029 -0.01042 2.49052 D42 1.94887 -0.00032 0.00000 0.00081 0.00081 1.94968 D43 -3.06064 -0.00012 0.00000 -0.00482 -0.00475 -3.06539 D44 -2.02457 -0.00034 0.00000 -0.00833 -0.00859 -2.03316 D45 -2.57665 -0.00031 0.00000 0.00277 0.00265 -2.57400 D46 2.75817 -0.00019 0.00000 -0.00378 -0.00369 2.75449 D47 -2.48894 -0.00041 0.00000 -0.00729 -0.00753 -2.49647 D48 -3.04102 -0.00038 0.00000 0.00382 0.00371 -3.03731 D49 -2.43893 0.00006 0.00000 0.00260 0.00272 -2.43621 D50 2.43444 -0.00010 0.00000 -0.00257 -0.00269 2.43175 D51 3.12327 0.00004 0.00000 0.00112 0.00110 3.12437 D52 -3.11076 -0.00019 0.00000 -0.00651 -0.00645 -3.11721 D53 1.76262 -0.00034 0.00000 -0.01168 -0.01186 1.75076 D54 2.45145 -0.00021 0.00000 -0.00800 -0.00806 2.44338 D55 -1.73579 0.00022 0.00000 0.01028 0.01049 -1.72531 D56 3.13758 0.00007 0.00000 0.00511 0.00508 -3.14052 D57 -2.45677 0.00020 0.00000 0.00879 0.00887 -2.44790 D58 2.62985 0.00087 0.00000 0.02497 0.02491 2.65475 D59 1.60120 0.00094 0.00000 0.02580 0.02598 1.62718 D60 2.10605 0.00106 0.00000 0.02200 0.02211 2.12816 D61 -1.46270 0.00020 0.00000 0.00746 0.00734 -1.45536 D62 -2.49135 0.00027 0.00000 0.00830 0.00841 -2.48294 D63 -1.98649 0.00039 0.00000 0.00449 0.00454 -1.98195 D64 3.08532 0.00027 0.00000 0.00486 0.00486 3.09018 D65 2.05667 0.00035 0.00000 0.00570 0.00593 2.06260 D66 2.56153 0.00046 0.00000 0.00189 0.00206 2.56359 D67 -2.72884 0.00028 0.00000 0.00273 0.00273 -2.72610 D68 2.52570 0.00035 0.00000 0.00357 0.00381 2.52951 D69 3.03055 0.00046 0.00000 -0.00024 -0.00006 3.03049 D70 0.92207 0.00011 0.00000 -0.00873 -0.00860 0.91346 D71 -0.94741 0.00016 0.00000 0.01958 0.01922 -0.92819 D72 -2.57940 -0.00041 0.00000 -0.00111 -0.00120 -2.58060 D73 -3.04614 -0.00044 0.00000 0.00016 0.00024 -3.04590 D74 -2.13487 -0.00110 0.00000 -0.02165 -0.02172 -2.15659 D75 1.97232 -0.00048 0.00000 -0.00866 -0.00859 1.96373 D76 -3.05899 -0.00017 0.00000 -0.00610 -0.00605 -3.06504 D77 2.75745 -0.00019 0.00000 -0.00483 -0.00461 2.75284 D78 -2.61446 -0.00086 0.00000 -0.02664 -0.02657 -2.64103 D79 1.49272 -0.00024 0.00000 -0.01365 -0.01344 1.47929 D80 -2.02848 -0.00034 0.00000 -0.00782 -0.00813 -2.03660 D81 -2.49522 -0.00036 0.00000 -0.00655 -0.00668 -2.50190 D82 -1.58395 -0.00103 0.00000 -0.02837 -0.02865 -1.61259 D83 2.52324 -0.00041 0.00000 -0.01537 -0.01551 2.50773 D84 2.07047 -0.00035 0.00000 -0.00440 -0.00430 2.06617 D85 -2.06661 0.00034 0.00000 0.00106 0.00129 -2.06532 D86 0.48066 -0.00060 0.00000 -0.01341 -0.01385 0.46681 D87 0.12736 -0.00053 0.00000 -0.01364 -0.01394 0.11342 D88 1.40522 -0.00232 0.00000 -0.07615 -0.07647 1.32875 D89 -1.53778 -0.00017 0.00000 -0.00983 -0.01025 -1.54803 D90 2.18705 0.00183 0.00000 0.07240 0.07192 2.25896 D91 1.83374 0.00190 0.00000 0.07217 0.07183 1.90557 D92 3.11160 0.00011 0.00000 0.00966 0.00930 3.12090 D93 0.16860 0.00226 0.00000 0.07597 0.07552 0.24412 D94 -1.22841 -0.00177 0.00000 -0.06049 -0.06028 -1.28869 D95 -1.58172 -0.00169 0.00000 -0.06071 -0.06037 -1.64209 D96 -0.30386 -0.00349 0.00000 -0.12323 -0.12290 -0.42676 D97 3.03633 -0.00134 0.00000 -0.05691 -0.05668 2.97965 D98 -0.43712 0.00048 0.00000 0.00825 0.00847 -0.42866 D99 -2.22292 -0.00129 0.00000 -0.04714 -0.04700 -2.26992 D100 1.26680 0.00178 0.00000 0.05167 0.05152 1.31833 D101 -0.07604 0.00036 0.00000 0.00787 0.00797 -0.06807 D102 -1.86184 -0.00141 0.00000 -0.04753 -0.04749 -1.90933 D103 1.62788 0.00165 0.00000 0.05128 0.05103 1.67891 D104 -1.36813 0.00214 0.00000 0.07042 0.07059 -1.29754 D105 3.12926 0.00036 0.00000 0.01502 0.01513 -3.13880 D106 0.33579 0.00343 0.00000 0.11383 0.11365 0.44944 D107 1.57499 -0.00002 0.00000 0.00397 0.00417 1.57916 D108 -0.21081 -0.00180 0.00000 -0.05143 -0.05129 -0.26210 D109 -3.00428 0.00127 0.00000 0.04738 0.04723 -2.95704 Item Value Threshold Converged? Maximum Force 0.003519 0.000450 NO RMS Force 0.001001 0.000300 NO Maximum Displacement 0.070873 0.001800 NO RMS Displacement 0.011681 0.001200 NO Predicted change in Energy=-5.892774D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863294 0.257187 1.372715 2 6 0 -0.359689 -0.390850 1.377940 3 1 0 1.692205 -0.147815 1.922968 4 1 0 0.896743 1.314538 1.195380 5 6 0 -1.430156 0.123854 0.672559 6 1 0 -0.410551 -1.403691 1.734273 7 1 0 -2.374982 -0.386738 0.663190 8 1 0 -1.462778 1.173370 0.454409 9 6 0 -0.802626 -0.354715 -1.287420 10 6 0 0.401853 0.319797 -1.280469 11 1 0 -1.653939 0.053427 -1.799216 12 1 0 -0.815222 -1.415027 -1.125848 13 6 0 1.492231 -0.193270 -0.600987 14 1 0 0.421345 1.348971 -1.590921 15 1 0 2.425347 0.338902 -0.598215 16 1 0 1.560629 -1.251489 -0.436961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384076 0.000000 3 H 1.074196 2.136911 0.000000 4 H 1.072641 2.126099 1.816760 0.000000 5 C 2.401648 1.381442 3.374383 2.665620 0.000000 6 H 2.124129 1.074899 2.456504 3.064016 2.121374 7 H 3.377055 2.138291 4.264520 3.725822 1.074006 8 H 2.663324 2.125206 3.722380 2.477158 1.072444 9 C 3.197818 2.702155 4.071066 3.440721 2.112898 10 C 2.693740 2.855188 3.485064 2.713716 2.684952 11 H 4.054520 3.459304 5.009174 4.130858 2.482883 12 H 3.443332 2.743247 4.145876 3.971077 2.445519 13 C 2.119899 2.717498 2.532272 2.419716 3.203565 14 H 3.189115 3.528616 4.025279 2.826777 3.170538 15 H 2.516198 3.492012 2.670347 2.550584 4.065220 16 H 2.457093 2.778882 2.608576 3.112840 3.473816 6 7 8 9 10 6 H 0.000000 7 H 2.457722 0.000000 8 H 3.063736 1.819241 0.000000 9 C 3.222530 2.505635 2.409318 0.000000 10 C 3.566382 3.462342 2.686119 1.380502 0.000000 11 H 4.019297 2.603285 2.523814 1.073894 2.136898 12 H 2.888629 2.586674 3.101022 1.072626 2.124805 13 C 3.246404 4.073194 3.422520 2.400755 1.383422 14 H 4.396148 3.989129 2.786419 2.119615 1.075156 15 H 4.064413 5.016059 4.113620 3.372821 2.135500 16 H 2.936490 4.176979 3.976867 2.666919 2.126783 11 12 13 14 15 11 H 0.000000 12 H 1.820227 0.000000 13 C 3.375648 2.663177 0.000000 14 H 2.455326 3.063508 2.122563 0.000000 15 H 4.261980 3.722358 1.074207 2.453921 0.000000 16 H 3.727196 2.479109 1.073038 3.064635 1.817439 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 -0.999450 1.221466 -0.255836 2 6 0 -1.400827 0.022784 0.307836 3 1 0 -1.281857 2.153520 0.197393 4 1 0 -0.785847 1.262549 -1.306190 5 6 0 -1.041362 -1.179779 -0.269235 6 1 0 -1.788580 0.023039 1.310360 7 1 0 -1.339024 -2.110564 0.176325 8 1 0 -0.809460 -1.214478 -1.315731 9 6 0 0.999828 -1.217151 0.275270 10 6 0 1.384814 -0.030681 -0.316220 11 1 0 1.238886 -2.158429 -0.183091 12 1 0 0.807519 -1.243475 1.330186 13 6 0 1.056147 1.182900 0.260889 14 1 0 1.719837 -0.045587 -1.337738 15 1 0 1.357199 2.101841 -0.206909 16 1 0 0.886418 1.234353 1.319169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912545 3.9131744 2.4478914 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8535923653 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) = -231.615891641 A.U. after 12 cycles Convg = 0.9364D-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 0.002200884 -0.005867448 -0.010450556 2 6 -0.002685488 0.006735733 0.010008884 3 1 0.000020499 0.000750740 0.000613817 4 1 0.000057914 0.000549333 0.004667004 5 6 0.004619684 -0.006266904 -0.010130471 6 1 0.000096456 -0.000156042 -0.000071663 7 1 -0.000710566 0.001188759 0.001890163 8 1 -0.003254100 0.000569448 0.004642515 9 6 -0.003299940 0.006633747 0.010783476 10 6 0.004722254 -0.007349837 -0.011549053 11 1 0.000790589 -0.001495065 -0.002700890 12 1 -0.000389996 -0.000397810 -0.003992779 13 6 -0.004835382 0.006057062 0.009940585 14 1 0.000262625 -0.000105020 -0.000542170 15 1 0.000565121 -0.000927686 -0.000809816 16 1 0.001839446 0.000080990 -0.002299045 ------------------------------------------------------------------- Cartesian Forces: Max 0.011549053 RMS 0.004792717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002087934 RMS 0.000580830 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02325 0.00286 0.00517 0.00639 0.00717 Eigenvalues --- 0.00854 0.00893 0.00937 0.01033 0.01104 Eigenvalues --- 0.01125 0.01160 0.01217 0.01248 0.01396 Eigenvalues --- 0.01464 0.01611 0.01795 0.01941 0.02129 Eigenvalues --- 0.03157 0.03342 0.03677 0.04412 0.05766 Eigenvalues --- 0.05957 0.06451 0.07903 0.17108 0.22707 Eigenvalues --- 0.24323 0.26463 0.27390 0.27872 0.28413 Eigenvalues --- 0.29520 0.31954 0.32127 0.32207 0.33580 Eigenvalues --- 0.40418 0.40460 Eigenvectors required to have negative eigenvalues: R20 R5 R15 R24 R6 1 -0.31319 0.29634 0.19635 -0.19386 0.19361 R22 R23 R7 D92 R25 1 -0.17880 -0.14704 0.14471 0.13612 -0.13518 RFO step: Lambda0=5.189610689D-08 Lambda=-4.77096251D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.846 Iteration 1 RMS(Cart)= 0.01158695 RMS(Int)= 0.00054830 Iteration 2 RMS(Cart)= 0.00028243 RMS(Int)= 0.00044549 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00044549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61553 -0.00021 0.00000 0.00484 0.00520 2.62073 R2 2.02994 0.00017 0.00000 0.00163 0.00155 2.03148 R3 2.02700 -0.00010 0.00000 0.00213 0.00261 2.02961 R4 5.09043 0.00006 0.00000 -0.01028 -0.01080 5.07963 R5 4.00603 -0.00146 0.00000 -0.10666 -0.10663 3.89940 R6 4.75492 -0.00055 0.00000 -0.05941 -0.05939 4.69553 R7 4.64323 -0.00084 0.00000 -0.06790 -0.06781 4.57542 R8 2.61055 0.00002 0.00000 0.00771 0.00809 2.61864 R9 2.03126 0.00012 0.00000 0.00085 0.00085 2.03212 R10 5.10633 0.00005 0.00000 -0.02171 -0.02198 5.08436 R11 5.39552 0.00105 0.00000 0.04020 0.04007 5.43559 R12 5.18398 0.00112 0.00000 0.03763 0.03766 5.22165 R13 5.13533 -0.00031 0.00000 -0.03691 -0.03716 5.09816 R14 5.25133 0.00060 0.00000 0.00591 0.00604 5.25737 R15 4.78530 -0.00062 0.00000 -0.07391 -0.07369 4.71161 R16 5.12818 0.00152 0.00000 0.07323 0.07329 5.20147 R17 4.57260 -0.00041 0.00000 -0.02822 -0.02842 4.54418 R18 2.02958 0.00006 0.00000 0.00196 0.00216 2.03173 R19 2.02663 -0.00020 0.00000 0.00226 0.00297 2.02959 R20 3.99280 -0.00128 0.00000 -0.09616 -0.09617 3.89663 R21 5.07382 0.00019 0.00000 -0.00548 -0.00597 5.06785 R22 4.69197 0.00018 0.00000 -0.01261 -0.01283 4.67914 R23 4.62136 -0.00054 0.00000 -0.04773 -0.04773 4.57363 R24 4.73496 -0.00014 0.00000 -0.03643 -0.03637 4.69859 R25 4.55295 -0.00010 0.00000 -0.01080 -0.01114 4.54181 R26 5.07603 0.00182 0.00000 0.09172 0.09172 5.16775 R27 2.60877 0.00003 0.00000 0.00859 0.00902 2.61779 R28 2.02937 -0.00008 0.00000 0.00221 0.00263 2.03200 R29 2.02697 -0.00001 0.00000 0.00188 0.00216 2.02913 R30 2.61429 -0.00037 0.00000 0.00536 0.00595 2.62024 R31 2.03175 0.00006 0.00000 0.00072 0.00072 2.03247 R32 2.02996 0.00011 0.00000 0.00174 0.00178 2.03174 R33 2.02775 0.00003 0.00000 0.00124 0.00133 2.02907 A1 2.09830 -0.00002 0.00000 -0.00828 -0.00883 2.08948 A2 2.08256 -0.00006 0.00000 -0.00567 -0.00721 2.07534 A3 2.17330 0.00059 0.00000 0.03060 0.03051 2.20381 A4 2.01781 -0.00056 0.00000 -0.01925 -0.02039 1.99743 A5 2.27245 0.00021 0.00000 0.01219 0.01204 2.28449 A6 1.50519 0.00021 0.00000 0.01004 0.01007 1.51526 A7 1.49751 0.00024 0.00000 0.00400 0.00395 1.50146 A8 1.38892 0.00042 0.00000 0.02856 0.02862 1.41755 A9 2.06535 0.00059 0.00000 0.04309 0.04303 2.10839 A10 0.84208 -0.00001 0.00000 0.00465 0.00449 0.84656 A11 0.84660 -0.00004 0.00000 0.00596 0.00583 0.85243 A12 0.74785 0.00001 0.00000 0.00661 0.00644 0.75429 A13 2.10404 -0.00002 0.00000 -0.00275 -0.00415 2.09988 A14 2.07629 -0.00010 0.00000 -0.00515 -0.00527 2.07102 A15 1.70607 -0.00039 0.00000 -0.01821 -0.01837 1.68769 A16 1.89451 -0.00049 0.00000 -0.02186 -0.02208 1.87243 A17 2.07565 -0.00013 0.00000 -0.00539 -0.00553 2.07012 A18 1.70030 -0.00042 0.00000 -0.01665 -0.01683 1.68347 A19 1.89377 -0.00050 0.00000 -0.02052 -0.02065 1.87312 A20 1.90904 0.00002 0.00000 0.00072 0.00062 1.90967 A21 2.16013 -0.00022 0.00000 -0.00983 -0.01008 2.15005 A22 1.51368 0.00007 0.00000 0.00135 0.00136 1.51504 A23 1.92001 0.00003 0.00000 -0.00155 -0.00165 1.91836 A24 1.52816 0.00004 0.00000 -0.00251 -0.00256 1.52561 A25 0.91781 -0.00002 0.00000 0.00737 0.00709 0.92489 A26 1.01597 -0.00001 0.00000 0.00831 0.00809 1.02406 A27 0.77761 -0.00020 0.00000 -0.00574 -0.00595 0.77167 A28 0.77371 -0.00022 0.00000 -0.00382 -0.00396 0.76975 A29 1.01885 -0.00002 0.00000 0.00672 0.00640 1.02526 A30 0.93108 0.00003 0.00000 0.00852 0.00830 0.93937 A31 2.10483 -0.00002 0.00000 -0.01132 -0.01244 2.09239 A32 2.08525 -0.00012 0.00000 -0.00721 -0.00928 2.07597 A33 2.17438 0.00048 0.00000 0.02734 0.02696 2.20135 A34 2.02274 -0.00058 0.00000 -0.02076 -0.02296 1.99978 A35 2.25055 0.00051 0.00000 0.02897 0.02890 2.27946 A36 1.46916 0.00050 0.00000 0.03051 0.03067 1.49983 A37 1.48633 0.00046 0.00000 0.01770 0.01795 1.50428 A38 1.39236 0.00058 0.00000 0.03233 0.03280 1.42517 A39 2.06448 0.00067 0.00000 0.04560 0.04542 2.10990 A40 0.84921 -0.00004 0.00000 0.00067 0.00037 0.84958 A41 0.84922 -0.00002 0.00000 0.00442 0.00417 0.85339 A42 0.75644 -0.00013 0.00000 0.00067 0.00026 0.75670 A43 0.84304 0.00002 0.00000 0.00411 0.00397 0.84701 A44 0.85036 -0.00007 0.00000 0.00347 0.00318 0.85354 A45 2.22071 0.00075 0.00000 0.04422 0.04435 2.26506 A46 0.75736 -0.00015 0.00000 -0.00004 -0.00047 0.75690 A47 2.15297 0.00062 0.00000 0.03755 0.03735 2.19032 A48 1.44890 0.00067 0.00000 0.04150 0.04160 1.49050 A49 1.43309 0.00028 0.00000 0.01220 0.01239 1.44548 A50 1.45684 0.00071 0.00000 0.03202 0.03262 1.48946 A51 2.11162 0.00029 0.00000 0.02167 0.02123 2.13285 A52 2.10408 0.00003 0.00000 -0.01194 -0.01395 2.09013 A53 2.08573 -0.00016 0.00000 -0.00676 -0.00836 2.07737 A54 2.02436 -0.00057 0.00000 -0.02066 -0.02260 2.00176 A55 0.92572 -0.00007 0.00000 0.00316 0.00301 0.92873 A56 1.03579 -0.00016 0.00000 -0.00215 -0.00245 1.03334 A57 1.71435 -0.00046 0.00000 -0.02404 -0.02402 1.69034 A58 1.87921 0.00018 0.00000 0.01711 0.01675 1.89596 A59 0.78188 -0.00027 0.00000 -0.00859 -0.00873 0.77315 A60 0.78496 -0.00028 0.00000 -0.00960 -0.00983 0.77514 A61 2.10824 0.00002 0.00000 0.01347 0.01318 2.12142 A62 1.03276 -0.00013 0.00000 -0.00069 -0.00089 1.03186 A63 0.95312 -0.00013 0.00000 -0.00371 -0.00384 0.94928 A64 1.92070 -0.00066 0.00000 -0.03456 -0.03461 1.88609 A65 1.47992 0.00026 0.00000 0.01955 0.01948 1.49941 A66 1.72486 -0.00053 0.00000 -0.02948 -0.02941 1.69545 A67 1.86739 0.00020 0.00000 0.01992 0.01956 1.88695 A68 1.92597 -0.00075 0.00000 -0.03939 -0.03950 1.88647 A69 1.46550 0.00032 0.00000 0.02315 0.02311 1.48861 A70 2.10475 0.00007 0.00000 -0.00335 -0.00534 2.09942 A71 2.07381 -0.00018 0.00000 -0.00522 -0.00501 2.06880 A72 2.07435 -0.00016 0.00000 -0.00470 -0.00442 2.06993 A73 0.83564 0.00006 0.00000 0.00852 0.00851 0.84415 A74 0.84595 -0.00001 0.00000 0.00619 0.00603 0.85198 A75 2.24735 0.00036 0.00000 0.02411 0.02412 2.27148 A76 0.74998 -0.00004 0.00000 0.00511 0.00484 0.75482 A77 2.14734 0.00083 0.00000 0.04481 0.04488 2.19223 A78 1.49065 0.00026 0.00000 0.01691 0.01684 1.50748 A79 1.43065 0.00016 0.00000 0.00689 0.00676 1.43741 A80 1.47380 0.00034 0.00000 0.01442 0.01460 1.48840 A81 2.11383 0.00024 0.00000 0.01745 0.01709 2.13092 A82 2.09692 0.00002 0.00000 -0.00920 -0.01041 2.08652 A83 2.08411 -0.00011 0.00000 -0.00541 -0.00651 2.07760 A84 2.01840 -0.00054 0.00000 -0.01838 -0.01933 1.99907 D1 -3.14143 0.00026 0.00000 0.01810 0.01817 -3.12327 D2 -0.25097 -0.00091 0.00000 -0.04292 -0.04272 -0.29368 D3 -2.29761 -0.00062 0.00000 -0.02893 -0.02875 -2.32636 D4 -1.93891 -0.00067 0.00000 -0.02944 -0.02930 -1.96821 D5 0.44885 0.00198 0.00000 0.10619 0.10595 0.55481 D6 -2.94387 0.00081 0.00000 0.04518 0.04507 -2.89879 D7 1.29268 0.00111 0.00000 0.05917 0.05904 1.35171 D8 1.65138 0.00106 0.00000 0.05866 0.05849 1.70986 D9 -1.25690 0.00105 0.00000 0.05090 0.05087 -1.20603 D10 1.63357 -0.00012 0.00000 -0.01011 -0.01002 1.62355 D11 -0.41307 0.00018 0.00000 0.00388 0.00395 -0.40913 D12 -0.05437 0.00013 0.00000 0.00337 0.00340 -0.05098 D13 2.57370 0.00015 0.00000 -0.00475 -0.00466 2.56904 D14 3.04096 0.00007 0.00000 -0.00696 -0.00711 3.03384 D15 2.12729 0.00062 0.00000 0.01975 0.01979 2.14708 D16 -1.99403 0.00026 0.00000 0.00899 0.00894 -1.98509 D17 3.09046 0.00018 0.00000 0.00595 0.00610 3.09655 D18 -2.72547 0.00009 0.00000 0.00375 0.00364 -2.72183 D19 2.64405 0.00065 0.00000 0.03046 0.03055 2.67460 D20 -1.47727 0.00029 0.00000 0.01970 0.01969 -1.45758 D21 2.06942 0.00014 0.00000 0.00180 0.00205 2.07147 D22 2.53667 0.00005 0.00000 -0.00040 -0.00040 2.53627 D23 1.62301 0.00061 0.00000 0.02631 0.02651 1.64952 D24 -2.49831 0.00025 0.00000 0.01555 0.01565 -2.48266 D25 3.12427 0.00004 0.00000 -0.00080 -0.00106 3.12321 D26 -0.42755 -0.00209 0.00000 -0.11478 -0.11442 -0.54197 D27 1.28576 -0.00106 0.00000 -0.05722 -0.05723 1.22854 D28 0.23371 0.00121 0.00000 0.06016 0.05976 0.29347 D29 2.96508 -0.00092 0.00000 -0.05382 -0.05360 2.91147 D30 -1.60479 0.00011 0.00000 0.00374 0.00359 -1.60121 D31 2.28950 0.00090 0.00000 0.04436 0.04396 2.33347 D32 -1.26232 -0.00123 0.00000 -0.06962 -0.06940 -1.33171 D33 0.45100 -0.00020 0.00000 -0.01207 -0.01221 0.43879 D34 1.93851 0.00090 0.00000 0.04252 0.04222 1.98074 D35 -1.61330 -0.00123 0.00000 -0.07147 -0.07114 -1.68444 D36 0.10001 -0.00019 0.00000 -0.01391 -0.01395 0.08606 D37 -2.65253 -0.00039 0.00000 -0.02277 -0.02260 -2.67513 D38 -1.62030 -0.00058 0.00000 -0.02662 -0.02682 -1.64712 D39 -2.16114 -0.00045 0.00000 -0.00873 -0.00876 -2.16990 D40 1.45830 -0.00008 0.00000 -0.00775 -0.00751 1.45078 D41 2.49052 -0.00027 0.00000 -0.01160 -0.01174 2.47879 D42 1.94968 -0.00013 0.00000 0.00630 0.00633 1.95601 D43 -3.06539 -0.00005 0.00000 -0.00867 -0.00854 -3.07393 D44 -2.03316 -0.00024 0.00000 -0.01252 -0.01276 -2.04593 D45 -2.57400 -0.00011 0.00000 0.00537 0.00530 -2.56870 D46 2.75449 -0.00003 0.00000 -0.00705 -0.00691 2.74757 D47 -2.49647 -0.00022 0.00000 -0.01090 -0.01114 -2.50761 D48 -3.03731 -0.00009 0.00000 0.00699 0.00693 -3.03038 D49 -2.43621 0.00011 0.00000 0.00564 0.00576 -2.43045 D50 2.43175 -0.00013 0.00000 -0.00384 -0.00399 2.42776 D51 3.12437 0.00005 0.00000 0.00418 0.00416 3.12854 D52 -3.11721 -0.00014 0.00000 -0.00870 -0.00863 -3.12584 D53 1.75076 -0.00039 0.00000 -0.01818 -0.01838 1.73238 D54 2.44338 -0.00021 0.00000 -0.01016 -0.01023 2.43315 D55 -1.72531 0.00026 0.00000 0.01362 0.01385 -1.71146 D56 -3.14052 0.00002 0.00000 0.00414 0.00409 -3.13643 D57 -2.44790 0.00020 0.00000 0.01216 0.01225 -2.43566 D58 2.65475 0.00050 0.00000 0.02516 0.02505 2.67980 D59 1.62718 0.00058 0.00000 0.02523 0.02538 1.65256 D60 2.12816 0.00055 0.00000 0.01700 0.01705 2.14522 D61 -1.45536 0.00014 0.00000 0.00953 0.00937 -1.44599 D62 -2.48294 0.00022 0.00000 0.00960 0.00971 -2.47323 D63 -1.98195 0.00019 0.00000 0.00137 0.00138 -1.98057 D64 3.09018 0.00015 0.00000 0.00572 0.00571 3.09589 D65 2.06260 0.00022 0.00000 0.00580 0.00604 2.06865 D66 2.56359 0.00020 0.00000 -0.00244 -0.00228 2.56130 D67 -2.72610 0.00008 0.00000 0.00275 0.00274 -2.72336 D68 2.52951 0.00016 0.00000 0.00282 0.00308 2.53258 D69 3.03049 0.00013 0.00000 -0.00541 -0.00525 3.02524 D70 0.91346 -0.00001 0.00000 -0.00727 -0.00732 0.90614 D71 -0.92819 0.00012 0.00000 0.01769 0.01748 -0.91071 D72 -2.58060 -0.00014 0.00000 0.00524 0.00521 -2.57539 D73 -3.04590 -0.00008 0.00000 0.00735 0.00753 -3.03837 D74 -2.15659 -0.00057 0.00000 -0.01416 -0.01416 -2.17075 D75 1.96373 -0.00022 0.00000 -0.00280 -0.00272 1.96101 D76 -3.06504 -0.00009 0.00000 -0.00945 -0.00941 -3.07445 D77 2.75284 -0.00003 0.00000 -0.00734 -0.00709 2.74576 D78 -2.64103 -0.00052 0.00000 -0.02885 -0.02878 -2.66982 D79 1.47929 -0.00016 0.00000 -0.01749 -0.01734 1.46194 D80 -2.03660 -0.00025 0.00000 -0.01102 -0.01130 -2.04791 D81 -2.50190 -0.00019 0.00000 -0.00891 -0.00898 -2.51089 D82 -1.61259 -0.00068 0.00000 -0.03042 -0.03068 -1.64327 D83 2.50773 -0.00032 0.00000 -0.01906 -0.01924 2.48849 D84 2.06617 -0.00020 0.00000 -0.01027 -0.01019 2.05598 D85 -2.06532 0.00023 0.00000 0.00821 0.00839 -2.05693 D86 0.46681 -0.00035 0.00000 -0.01735 -0.01787 0.44894 D87 0.11342 -0.00032 0.00000 -0.01831 -0.01861 0.09480 D88 1.32875 -0.00140 0.00000 -0.07720 -0.07746 1.25128 D89 -1.54803 -0.00018 0.00000 -0.01966 -0.02003 -1.56807 D90 2.25896 0.00109 0.00000 0.05999 0.05942 2.31839 D91 1.90557 0.00112 0.00000 0.05903 0.05868 1.96425 D92 3.12090 0.00004 0.00000 0.00014 -0.00017 3.12073 D93 0.24412 0.00126 0.00000 0.05768 0.05726 0.30138 D94 -1.28869 -0.00104 0.00000 -0.05525 -0.05514 -1.34383 D95 -1.64209 -0.00101 0.00000 -0.05621 -0.05588 -1.69797 D96 -0.42676 -0.00208 0.00000 -0.11510 -0.11473 -0.54149 D97 2.97965 -0.00086 0.00000 -0.05756 -0.05730 2.92235 D98 -0.42866 0.00027 0.00000 0.00885 0.00915 -0.41950 D99 -2.26992 -0.00076 0.00000 -0.04266 -0.04241 -2.31232 D100 1.31833 0.00097 0.00000 0.04508 0.04500 1.36333 D101 -0.06807 0.00019 0.00000 0.00779 0.00796 -0.06011 D102 -1.90933 -0.00083 0.00000 -0.04373 -0.04359 -1.95292 D103 1.67891 0.00090 0.00000 0.04402 0.04381 1.72273 D104 -1.29754 0.00130 0.00000 0.06871 0.06886 -1.22867 D105 -3.13880 0.00027 0.00000 0.01719 0.01731 -3.12149 D106 0.44944 0.00200 0.00000 0.10493 0.10472 0.55416 D107 1.57916 0.00008 0.00000 0.01107 0.01131 1.59047 D108 -0.26210 -0.00095 0.00000 -0.04044 -0.04025 -0.30235 D109 -2.95704 0.00078 0.00000 0.04730 0.04716 -2.90988 Item Value Threshold Converged? Maximum Force 0.002088 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.068478 0.001800 NO RMS Displacement 0.011592 0.001200 NO Predicted change in Energy=-2.883541D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.872553 0.249352 1.349878 2 6 0 -0.360303 -0.384712 1.386313 3 1 0 1.696153 -0.154199 1.910667 4 1 0 0.904778 1.314658 1.217190 5 6 0 -1.424500 0.112414 0.651068 6 1 0 -0.408449 -1.398816 1.740791 7 1 0 -2.372552 -0.394280 0.671035 8 1 0 -1.487007 1.170428 0.477278 9 6 0 -0.813804 -0.341662 -1.265369 10 6 0 0.407946 0.310503 -1.296986 11 1 0 -1.646998 0.059034 -1.814432 12 1 0 -0.832216 -1.407551 -1.136830 13 6 0 1.482902 -0.182794 -0.573309 14 1 0 0.435723 1.333729 -1.627158 15 1 0 2.420469 0.343120 -0.591574 16 1 0 1.569009 -1.242773 -0.425163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386830 0.000000 3 H 1.075014 2.134735 0.000000 4 H 1.074021 2.125297 1.806855 0.000000 5 C 2.404899 1.385725 3.375818 2.681682 0.000000 6 H 2.123731 1.075351 2.450975 3.059683 2.122186 7 H 3.377246 2.135617 4.260127 3.736261 1.075147 8 H 2.679055 2.124680 3.733865 2.507769 1.074013 9 C 3.167430 2.690527 4.052435 3.443838 2.062005 10 C 2.688026 2.876390 3.487759 2.752499 2.681792 11 H 4.049347 3.478112 5.009839 4.156788 2.476095 12 H 3.440244 2.763178 4.153406 3.996121 2.420263 13 C 2.063474 2.697832 2.493277 2.404678 3.168475 14 H 3.198349 3.559172 4.039656 2.882828 3.184706 15 H 2.484768 3.489193 2.652013 2.552025 4.047366 16 H 2.421210 2.782079 2.580167 3.111106 3.457731 6 7 8 9 10 6 H 0.000000 7 H 2.451769 0.000000 8 H 3.059537 1.808326 0.000000 9 C 3.212302 2.486387 2.403423 0.000000 10 C 3.579994 3.478648 2.734654 1.385277 0.000000 11 H 4.037194 2.628587 2.552006 1.075286 2.133959 12 H 2.908669 2.582194 3.111282 1.073769 2.124938 13 C 3.226604 4.056802 3.428601 2.403965 1.386572 14 H 4.418428 4.019218 2.855207 2.121119 1.075536 15 H 4.059192 5.011086 4.134640 3.373936 2.132819 16 H 2.937013 4.178216 3.997146 2.682489 2.126219 11 12 13 14 15 11 H 0.000000 12 H 1.809388 0.000000 13 C 3.375669 2.679060 0.000000 14 H 2.449009 3.059854 2.122975 0.000000 15 H 4.256802 3.733914 1.075151 2.448052 0.000000 16 H 3.737308 2.509882 1.073740 3.060636 1.807687 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 -0.992755 1.207430 -0.253661 2 6 0 -1.411370 0.003037 0.291772 3 1 0 -1.304509 2.132930 0.195687 4 1 0 -0.815171 1.264548 -1.311358 5 6 0 -0.999325 -1.197436 -0.264391 6 1 0 -1.803598 -0.001086 1.293031 7 1 0 -1.314281 -2.127132 0.174252 8 1 0 -0.810335 -1.243199 -1.320655 9 6 0 0.992752 -1.204673 0.268003 10 6 0 1.404229 -0.008354 -0.296354 11 1 0 1.290392 -2.136062 -0.179396 12 1 0 0.823135 -1.249866 1.327327 13 6 0 1.006524 1.199227 0.256964 14 1 0 1.767646 -0.015976 -1.308603 15 1 0 1.317546 2.120596 -0.201613 16 1 0 0.848845 1.259864 1.317331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5991080 3.9693164 2.4601967 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 231.3093903107 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) = -231.618721160 A.U. after 12 cycles Convg = 0.9381D-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 0.001097284 -0.001383033 -0.004408344 2 6 -0.000880109 0.002594399 0.003232196 3 1 0.000079053 -0.000145340 0.000100959 4 1 0.000120547 -0.000146781 0.001852108 5 6 0.001472706 -0.001669935 -0.004148679 6 1 0.000065344 -0.000072960 -0.000004410 7 1 -0.000006875 0.000028741 0.000417142 8 1 -0.001386033 -0.000265099 0.001729383 9 6 -0.001799484 0.002585573 0.003980038 10 6 0.001599606 -0.003391651 -0.003506620 11 1 0.000293372 -0.000416116 -0.000571941 12 1 -0.000343246 0.000082199 -0.001444607 13 6 -0.001495763 0.002494083 0.004149342 14 1 0.000243037 -0.000175886 -0.000434570 15 1 0.000220370 -0.000206873 -0.000112218 16 1 0.000720191 0.000088679 -0.000829781 ------------------------------------------------------------------- Cartesian Forces: Max 0.004408344 RMS 0.001788479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000784605 RMS 0.000232065 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 --- -0.02313 0.00286 0.00531 0.00654 0.00718 Eigenvalues --- 0.00849 0.00885 0.00899 0.01027 0.01100 Eigenvalues --- 0.01118 0.01155 0.01212 0.01238 0.01451 Eigenvalues --- 0.01471 0.01602 0.01784 0.01931 0.02121 Eigenvalues --- 0.03135 0.03318 0.03652 0.04378 0.05675 Eigenvalues --- 0.05872 0.06324 0.07728 0.16967 0.22619 Eigenvalues --- 0.24205 0.26379 0.27270 0.27662 0.28216 Eigenvalues --- 0.29341 0.31862 0.32017 0.32041 0.33507 Eigenvalues --- 0.40417 0.40458 Eigenvectors required to have negative eigenvalues: R20 R5 R15 R24 R6 1 -0.31515 0.29909 0.19672 -0.19424 0.19415 R22 R23 R7 R25 D92 1 -0.17952 -0.14743 0.14544 -0.13681 0.13323 RFO step: Lambda0=8.669994110D-08 Lambda=-1.06294574D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00938832 RMS(Int)= 0.00024250 Iteration 2 RMS(Cart)= 0.00012838 RMS(Int)= 0.00017782 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62073 0.00017 0.00000 0.00388 0.00406 2.62479 R2 2.03148 0.00025 0.00000 0.00119 0.00111 2.03259 R3 2.02961 -0.00025 0.00000 0.00106 0.00130 2.03091 R4 5.07963 -0.00007 0.00000 -0.01847 -0.01866 5.06097 R5 3.89940 -0.00069 0.00000 -0.07630 -0.07626 3.82314 R6 4.69553 -0.00032 0.00000 -0.04973 -0.04967 4.64586 R7 4.57542 -0.00036 0.00000 -0.05261 -0.05253 4.52289 R8 2.61864 0.00022 0.00000 0.00685 0.00709 2.62573 R9 2.03212 0.00006 0.00000 0.00072 0.00072 2.03284 R10 5.08436 -0.00001 0.00000 -0.02680 -0.02699 5.05737 R11 5.43559 0.00021 0.00000 0.00733 0.00725 5.44284 R12 5.22165 0.00039 0.00000 0.01382 0.01382 5.23547 R13 5.09816 -0.00013 0.00000 -0.03642 -0.03648 5.06168 R14 5.25737 0.00023 0.00000 -0.01007 -0.01001 5.24735 R15 4.71161 -0.00036 0.00000 -0.06375 -0.06358 4.64804 R16 5.20147 0.00059 0.00000 0.04197 0.04190 5.24337 R17 4.54418 -0.00025 0.00000 -0.02284 -0.02294 4.52125 R18 2.03173 0.00009 0.00000 0.00105 0.00106 2.03280 R19 2.02959 -0.00030 0.00000 0.00136 0.00172 2.03131 R20 3.89663 -0.00060 0.00000 -0.07456 -0.07460 3.82202 R21 5.06785 0.00004 0.00000 -0.01194 -0.01223 5.05562 R22 4.67914 -0.00015 0.00000 -0.02966 -0.02969 4.64945 R23 4.57363 -0.00029 0.00000 -0.04829 -0.04825 4.52538 R24 4.69859 -0.00025 0.00000 -0.04719 -0.04703 4.65156 R25 4.54181 -0.00015 0.00000 -0.01865 -0.01881 4.52300 R26 5.16775 0.00073 0.00000 0.06197 0.06184 5.22958 R27 2.61779 0.00023 0.00000 0.00750 0.00774 2.62553 R28 2.03200 -0.00006 0.00000 0.00115 0.00131 2.03331 R29 2.02913 -0.00008 0.00000 0.00121 0.00128 2.03041 R30 2.62024 0.00007 0.00000 0.00415 0.00438 2.62462 R31 2.03247 -0.00003 0.00000 0.00051 0.00051 2.03298 R32 2.03174 0.00016 0.00000 0.00124 0.00125 2.03299 R33 2.02907 -0.00001 0.00000 0.00083 0.00080 2.02988 A1 2.08948 -0.00002 0.00000 -0.00868 -0.00873 2.08075 A2 2.07534 -0.00008 0.00000 -0.00157 -0.00211 2.07324 A3 2.20381 0.00024 0.00000 0.01796 0.01791 2.22172 A4 1.99743 -0.00018 0.00000 -0.01138 -0.01176 1.98567 A5 2.28449 0.00007 0.00000 0.00327 0.00321 2.28770 A6 1.51526 0.00002 0.00000 0.00296 0.00298 1.51824 A7 1.50146 0.00004 0.00000 -0.00603 -0.00605 1.49541 A8 1.41755 0.00022 0.00000 0.01731 0.01730 1.43485 A9 2.10839 0.00031 0.00000 0.03007 0.02999 2.13837 A10 0.84656 0.00009 0.00000 0.00490 0.00487 0.85144 A11 0.85243 0.00000 0.00000 0.00611 0.00611 0.85854 A12 0.75429 0.00004 0.00000 0.00612 0.00607 0.76037 A13 2.09988 0.00002 0.00000 0.00038 -0.00018 2.09971 A14 2.07102 -0.00006 0.00000 -0.00576 -0.00584 2.06518 A15 1.68769 -0.00007 0.00000 -0.00808 -0.00812 1.67957 A16 1.87243 -0.00012 0.00000 -0.00743 -0.00751 1.86492 A17 2.07012 -0.00008 0.00000 -0.00525 -0.00529 2.06484 A18 1.68347 -0.00006 0.00000 -0.00618 -0.00626 1.67721 A19 1.87312 -0.00012 0.00000 -0.00796 -0.00800 1.86512 A20 1.90967 -0.00003 0.00000 -0.00138 -0.00144 1.90823 A21 2.15005 -0.00012 0.00000 -0.01027 -0.01040 2.13965 A22 1.51504 0.00001 0.00000 -0.00188 -0.00186 1.51318 A23 1.91836 -0.00003 0.00000 -0.00605 -0.00612 1.91224 A24 1.52561 -0.00002 0.00000 -0.00767 -0.00771 1.51790 A25 0.92489 0.00011 0.00000 0.00847 0.00837 0.93326 A26 1.02406 0.00009 0.00000 0.01084 0.01077 1.03483 A27 0.77167 -0.00005 0.00000 -0.00082 -0.00088 0.77079 A28 0.76975 -0.00006 0.00000 0.00027 0.00023 0.76998 A29 1.02526 0.00009 0.00000 0.00991 0.00979 1.03504 A30 0.93937 0.00010 0.00000 0.01280 0.01273 0.95210 A31 2.09239 -0.00001 0.00000 -0.01070 -0.01085 2.08155 A32 2.07597 -0.00011 0.00000 -0.00312 -0.00384 2.07212 A33 2.20135 0.00016 0.00000 0.01821 0.01797 2.21932 A34 1.99978 -0.00020 0.00000 -0.01413 -0.01493 1.98485 A35 2.27946 0.00016 0.00000 0.01239 0.01228 2.29174 A36 1.49983 0.00013 0.00000 0.01658 0.01662 1.51645 A37 1.50428 0.00009 0.00000 -0.00166 -0.00153 1.50275 A38 1.42517 0.00027 0.00000 0.01577 0.01598 1.44115 A39 2.10990 0.00030 0.00000 0.03080 0.03055 2.14045 A40 0.84958 0.00006 0.00000 0.00273 0.00268 0.85226 A41 0.85339 0.00001 0.00000 0.00567 0.00564 0.85903 A42 0.75670 -0.00004 0.00000 0.00320 0.00306 0.75975 A43 0.84701 0.00008 0.00000 0.00529 0.00533 0.85234 A44 0.85354 -0.00003 0.00000 0.00536 0.00534 0.85888 A45 2.26506 0.00028 0.00000 0.02487 0.02490 2.28996 A46 0.75690 -0.00005 0.00000 0.00279 0.00263 0.75952 A47 2.19032 0.00024 0.00000 0.02791 0.02774 2.21806 A48 1.49050 0.00020 0.00000 0.02487 0.02484 1.51534 A49 1.44548 0.00010 0.00000 -0.00210 -0.00205 1.44344 A50 1.48946 0.00024 0.00000 0.01084 0.01112 1.50058 A51 2.13285 0.00009 0.00000 0.01022 0.00985 2.14270 A52 2.09013 0.00006 0.00000 -0.00987 -0.01045 2.07968 A53 2.07737 -0.00016 0.00000 -0.00358 -0.00405 2.07332 A54 2.00176 -0.00021 0.00000 -0.01509 -0.01578 1.98598 A55 0.92873 0.00009 0.00000 0.00517 0.00515 0.93388 A56 1.03334 0.00001 0.00000 0.00277 0.00266 1.03601 A57 1.69034 -0.00006 0.00000 -0.01239 -0.01240 1.67794 A58 1.89596 0.00005 0.00000 0.01320 0.01299 1.90895 A59 0.77315 -0.00009 0.00000 -0.00291 -0.00296 0.77019 A60 0.77514 -0.00010 0.00000 -0.00395 -0.00405 0.77109 A61 2.12142 0.00003 0.00000 0.01399 0.01383 2.13524 A62 1.03186 0.00002 0.00000 0.00399 0.00392 1.03578 A63 0.94928 0.00003 0.00000 0.00382 0.00377 0.95305 A64 1.88609 -0.00020 0.00000 -0.01949 -0.01951 1.86658 A65 1.49941 0.00012 0.00000 0.01477 0.01472 1.51412 A66 1.69545 -0.00010 0.00000 -0.01560 -0.01552 1.67993 A67 1.88695 0.00007 0.00000 0.01807 0.01785 1.90480 A68 1.88647 -0.00023 0.00000 -0.02040 -0.02043 1.86605 A69 1.48861 0.00017 0.00000 0.02060 0.02055 1.50916 A70 2.09942 0.00014 0.00000 0.00019 -0.00075 2.09867 A71 2.06880 -0.00012 0.00000 -0.00428 -0.00402 2.06478 A72 2.06993 -0.00014 0.00000 -0.00460 -0.00438 2.06555 A73 0.84415 0.00012 0.00000 0.00746 0.00752 0.85168 A74 0.85198 0.00000 0.00000 0.00654 0.00653 0.85851 A75 2.27148 0.00016 0.00000 0.01457 0.01461 2.28609 A76 0.75482 0.00001 0.00000 0.00535 0.00526 0.76009 A77 2.19223 0.00033 0.00000 0.02878 0.02879 2.22102 A78 1.50748 0.00006 0.00000 0.00968 0.00963 1.51712 A79 1.43741 0.00008 0.00000 -0.00054 -0.00064 1.43677 A80 1.48840 0.00013 0.00000 0.00481 0.00488 1.49328 A81 2.13092 0.00010 0.00000 0.00945 0.00924 2.14016 A82 2.08652 0.00006 0.00000 -0.00738 -0.00775 2.07877 A83 2.07760 -0.00018 0.00000 -0.00296 -0.00328 2.07433 A84 1.99907 -0.00016 0.00000 -0.01183 -0.01215 1.98692 D1 -3.12327 0.00013 0.00000 0.01755 0.01760 -3.10567 D2 -0.29368 -0.00030 0.00000 -0.02163 -0.02152 -0.31521 D3 -2.32636 -0.00019 0.00000 -0.01223 -0.01212 -2.33849 D4 -1.96821 -0.00021 0.00000 -0.01293 -0.01286 -1.98107 D5 0.55481 0.00076 0.00000 0.06513 0.06509 0.61990 D6 -2.89879 0.00033 0.00000 0.02594 0.02597 -2.87282 D7 1.35171 0.00044 0.00000 0.03534 0.03537 1.38708 D8 1.70986 0.00042 0.00000 0.03465 0.03463 1.74449 D9 -1.20603 0.00034 0.00000 0.02914 0.02909 -1.17694 D10 1.62355 -0.00008 0.00000 -0.01005 -0.01003 1.61352 D11 -0.40913 0.00002 0.00000 -0.00064 -0.00063 -0.40976 D12 -0.05098 0.00000 0.00000 -0.00134 -0.00137 -0.05235 D13 2.56904 -0.00003 0.00000 -0.01193 -0.01183 2.55721 D14 3.03384 -0.00014 0.00000 -0.01544 -0.01549 3.01835 D15 2.14708 0.00020 0.00000 0.00879 0.00871 2.15580 D16 -1.98509 0.00005 0.00000 0.00286 0.00288 -1.98221 D17 3.09655 0.00010 0.00000 0.00370 0.00376 3.10031 D18 -2.72183 -0.00001 0.00000 0.00019 0.00010 -2.72173 D19 2.67460 0.00033 0.00000 0.02442 0.02430 2.69890 D20 -1.45758 0.00018 0.00000 0.01849 0.01847 -1.43911 D21 2.07147 0.00008 0.00000 0.00048 0.00058 2.07205 D22 2.53627 -0.00003 0.00000 -0.00304 -0.00308 2.53319 D23 1.64952 0.00031 0.00000 0.02119 0.02113 1.67064 D24 -2.48266 0.00016 0.00000 0.01526 0.01529 -2.46737 D25 3.12321 -0.00005 0.00000 -0.01016 -0.01030 3.11291 D26 -0.54197 -0.00078 0.00000 -0.07309 -0.07304 -0.61501 D27 1.22854 -0.00037 0.00000 -0.04027 -0.04031 1.18823 D28 0.29347 0.00037 0.00000 0.02910 0.02892 0.32239 D29 2.91147 -0.00035 0.00000 -0.03383 -0.03383 2.87765 D30 -1.60121 0.00006 0.00000 -0.00102 -0.00109 -1.60230 D31 2.33347 0.00026 0.00000 0.01553 0.01534 2.34880 D32 -1.33171 -0.00046 0.00000 -0.04740 -0.04741 -1.37912 D33 0.43879 -0.00005 0.00000 -0.01458 -0.01467 0.42412 D34 1.98074 0.00025 0.00000 0.01325 0.01313 1.99386 D35 -1.68444 -0.00047 0.00000 -0.04968 -0.04962 -1.73406 D36 0.08606 -0.00006 0.00000 -0.01686 -0.01688 0.06918 D37 -2.67513 -0.00017 0.00000 -0.02026 -0.02015 -2.69528 D38 -1.64712 -0.00027 0.00000 -0.02158 -0.02169 -1.66881 D39 -2.16990 -0.00013 0.00000 0.00339 0.00339 -2.16651 D40 1.45078 -0.00005 0.00000 -0.00921 -0.00905 1.44174 D41 2.47879 -0.00016 0.00000 -0.01053 -0.01059 2.46820 D42 1.95601 -0.00001 0.00000 0.01444 0.01450 1.97051 D43 -3.07393 -0.00005 0.00000 -0.01411 -0.01398 -3.08791 D44 -2.04593 -0.00015 0.00000 -0.01543 -0.01552 -2.06145 D45 -2.56870 0.00000 0.00000 0.00954 0.00956 -2.55914 D46 2.74757 -0.00001 0.00000 -0.01225 -0.01213 2.73544 D47 -2.50761 -0.00011 0.00000 -0.01357 -0.01367 -2.52128 D48 -3.03038 0.00004 0.00000 0.01140 0.01141 -3.01897 D49 -2.43045 0.00011 0.00000 0.00733 0.00738 -2.42308 D50 2.42776 -0.00011 0.00000 -0.00516 -0.00525 2.42251 D51 3.12854 0.00004 0.00000 0.00737 0.00735 3.13588 D52 -3.12584 -0.00007 0.00000 -0.01032 -0.01024 -3.13608 D53 1.73238 -0.00029 0.00000 -0.02281 -0.02287 1.70951 D54 2.43315 -0.00014 0.00000 -0.01029 -0.01027 2.42288 D55 -1.71146 0.00020 0.00000 0.01172 0.01183 -1.69963 D56 -3.13643 -0.00001 0.00000 -0.00077 -0.00080 -3.13723 D57 -2.43566 0.00013 0.00000 0.01176 0.01180 -2.42385 D58 2.67980 0.00022 0.00000 0.02001 0.01987 2.69967 D59 1.65256 0.00027 0.00000 0.01935 0.01933 1.67189 D60 2.14522 0.00018 0.00000 0.00944 0.00937 2.15459 D61 -1.44599 0.00009 0.00000 0.00866 0.00854 -1.43746 D62 -2.47323 0.00014 0.00000 0.00799 0.00800 -2.46523 D63 -1.98057 0.00005 0.00000 -0.00191 -0.00196 -1.98253 D64 3.09589 0.00008 0.00000 0.00415 0.00415 3.10003 D65 2.06865 0.00013 0.00000 0.00349 0.00361 2.07226 D66 2.56130 0.00004 0.00000 -0.00642 -0.00635 2.55495 D67 -2.72336 0.00001 0.00000 0.00103 0.00103 -2.72234 D68 2.53258 0.00006 0.00000 0.00036 0.00049 2.53307 D69 3.02524 -0.00003 0.00000 -0.00954 -0.00947 3.01577 D70 0.90614 -0.00007 0.00000 -0.00334 -0.00344 0.90270 D71 -0.91071 0.00002 0.00000 0.00864 0.00864 -0.90207 D72 -2.57539 0.00002 0.00000 0.01368 0.01368 -2.56171 D73 -3.03837 0.00012 0.00000 0.01652 0.01662 -3.02174 D74 -2.17075 -0.00017 0.00000 0.00271 0.00271 -2.16805 D75 1.96101 0.00000 0.00000 0.00863 0.00860 1.96961 D76 -3.07445 -0.00007 0.00000 -0.01400 -0.01391 -3.08836 D77 2.74576 0.00002 0.00000 -0.01115 -0.01096 2.73479 D78 -2.66982 -0.00027 0.00000 -0.02496 -0.02488 -2.69470 D79 1.46194 -0.00010 0.00000 -0.01904 -0.01899 1.44295 D80 -2.04791 -0.00016 0.00000 -0.01362 -0.01369 -2.06160 D81 -2.51089 -0.00007 0.00000 -0.01078 -0.01075 -2.52164 D82 -1.64327 -0.00036 0.00000 -0.02459 -0.02467 -1.66794 D83 2.48849 -0.00019 0.00000 -0.01867 -0.01878 2.46971 D84 2.05598 -0.00010 0.00000 -0.01596 -0.01586 2.04012 D85 -2.05693 0.00016 0.00000 0.01576 0.01575 -2.04118 D86 0.44894 -0.00021 0.00000 -0.02173 -0.02213 0.42681 D87 0.09480 -0.00018 0.00000 -0.02290 -0.02313 0.07168 D88 1.25128 -0.00060 0.00000 -0.05877 -0.05909 1.19219 D89 -1.56807 -0.00017 0.00000 -0.02777 -0.02805 -1.59611 D90 2.31839 0.00034 0.00000 0.02868 0.02841 2.34680 D91 1.96425 0.00036 0.00000 0.02752 0.02741 1.99167 D92 3.12073 -0.00006 0.00000 -0.00836 -0.00855 3.11218 D93 0.30138 0.00037 0.00000 0.02264 0.02250 0.32388 D94 -1.34383 -0.00039 0.00000 -0.03604 -0.03607 -1.37991 D95 -1.69797 -0.00036 0.00000 -0.03720 -0.03707 -1.73504 D96 -0.54149 -0.00078 0.00000 -0.07308 -0.07303 -0.61452 D97 2.92235 -0.00035 0.00000 -0.04208 -0.04199 2.88036 D98 -0.41950 0.00016 0.00000 0.00675 0.00696 -0.41254 D99 -2.31232 -0.00026 0.00000 -0.02475 -0.02459 -2.33691 D100 1.36333 0.00037 0.00000 0.02424 0.02425 1.38758 D101 -0.06011 0.00011 0.00000 0.00512 0.00525 -0.05486 D102 -1.95292 -0.00031 0.00000 -0.02638 -0.02631 -1.97923 D103 1.72273 0.00032 0.00000 0.02261 0.02253 1.74526 D104 -1.22867 0.00056 0.00000 0.04737 0.04752 -1.18115 D105 -3.12149 0.00014 0.00000 0.01587 0.01596 -3.10553 D106 0.55416 0.00077 0.00000 0.06485 0.06481 0.61896 D107 1.59047 0.00013 0.00000 0.01641 0.01653 1.60700 D108 -0.30235 -0.00029 0.00000 -0.01509 -0.01503 -0.31737 D109 -2.90988 0.00033 0.00000 0.03389 0.03382 -2.87607 Item Value Threshold Converged? Maximum Force 0.000785 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.046935 0.001800 NO RMS Displacement 0.009368 0.001200 NO Predicted change in Energy=-5.902775D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.879830 0.247949 1.333188 2 6 0 -0.358786 -0.378282 1.387277 3 1 0 1.699611 -0.160231 1.897339 4 1 0 0.915142 1.317062 1.229506 5 6 0 -1.422051 0.104628 0.634343 6 1 0 -0.402215 -1.394175 1.738383 7 1 0 -2.366601 -0.409005 0.668378 8 1 0 -1.511844 1.165807 0.488421 9 6 0 -0.823591 -0.330953 -1.247872 10 6 0 0.412122 0.301740 -1.303258 11 1 0 -1.644313 0.071121 -1.815750 12 1 0 -0.853464 -1.399570 -1.140148 13 6 0 1.477666 -0.177371 -0.552202 14 1 0 0.449216 1.318908 -1.651623 15 1 0 2.416920 0.346291 -0.583010 16 1 0 1.576061 -1.237469 -0.409574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388979 0.000000 3 H 1.075601 2.131832 0.000000 4 H 1.074709 2.126494 1.801052 0.000000 5 C 2.409893 1.389476 3.377882 2.699386 0.000000 6 H 2.122356 1.075732 2.442450 3.056990 2.122587 7 H 3.378295 2.132857 4.255152 3.750201 1.075710 8 H 2.697443 2.126428 3.749249 2.542114 1.074922 9 C 3.146211 2.676246 4.035845 3.446237 2.022528 10 C 2.678151 2.880227 3.480641 2.774671 2.675321 11 H 4.039601 3.480505 5.002237 4.168544 2.460382 12 H 3.440352 2.770489 4.156980 4.015385 2.394728 13 C 2.023117 2.678525 2.459635 2.392540 3.145755 14 H 3.200230 3.573266 4.043076 2.918560 3.194019 15 H 2.458482 3.480170 2.631203 2.546165 4.034607 16 H 2.393413 2.776780 2.549030 3.106289 3.446689 6 7 8 9 10 6 H 0.000000 7 H 2.444234 0.000000 8 H 3.057317 1.800841 0.000000 9 C 3.197767 2.461501 2.393470 0.000000 10 C 3.576430 3.480490 2.767376 1.389373 0.000000 11 H 4.040019 2.631180 2.554425 1.075980 2.131844 12 H 2.913690 2.557649 3.109158 1.074448 2.126681 13 C 3.203333 4.040032 3.438632 2.409010 1.388890 14 H 4.424690 4.036943 2.906713 2.122520 1.075808 15 H 4.045443 5.001852 4.153885 3.376628 2.130717 16 H 2.924354 4.170482 4.014634 2.698674 2.126638 11 12 13 14 15 11 H 0.000000 12 H 1.801336 0.000000 13 C 3.377137 2.696965 0.000000 14 H 2.442698 3.057565 2.122566 0.000000 15 H 4.253114 3.748846 1.075811 2.441265 0.000000 16 H 3.749739 2.542166 1.074166 3.057373 1.801505 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 -0.981509 1.203091 -0.254643 2 6 0 -1.412779 -0.004015 0.280298 3 1 0 -1.305491 2.123520 0.197867 4 1 0 -0.826804 1.273054 -1.315855 5 6 0 -0.974220 -1.206785 -0.259752 6 1 0 -1.804476 -0.007407 1.282177 7 1 0 -1.297724 -2.131604 0.184328 8 1 0 -0.815046 -1.269028 -1.321000 9 6 0 0.980246 -1.202067 0.260499 10 6 0 1.412206 0.002291 -0.281062 11 1 0 1.307270 -2.124841 -0.185903 12 1 0 0.823241 -1.265640 1.321512 13 6 0 0.976254 1.206934 0.255405 14 1 0 1.799526 0.000492 -1.284727 15 1 0 1.295585 2.128236 -0.199128 16 1 0 0.822732 1.276520 1.316263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5962671 4.0284520 2.4733141 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 231.7688609089 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) = -231.619302656 A.U. after 11 cycles Convg = 0.9408D-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 -0.000042854 0.000568482 -0.000213551 2 6 -0.000133979 0.000434474 0.000087131 3 1 0.000064230 -0.000354226 0.000107140 4 1 -0.000000941 -0.000345190 0.000128503 5 6 0.000138917 0.000665458 -0.000408959 6 1 -0.000014603 -0.000004275 0.000039141 7 1 0.000087344 -0.000496978 -0.000066138 8 1 -0.000088209 -0.000469962 0.000184520 9 6 -0.000410034 0.000130989 0.000191375 10 6 -0.000059461 -0.000826425 0.000066318 11 1 0.000006176 0.000236616 0.000183866 12 1 -0.000005556 0.000157742 -0.000178304 13 6 0.000258793 0.000325729 0.000094053 14 1 0.000078621 -0.000120281 -0.000129019 15 1 0.000069361 0.000107436 0.000019803 16 1 0.000052194 -0.000009589 -0.000105878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826425 RMS 0.000263148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000323987 RMS 0.000056016 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 --- -0.02304 0.00281 0.00544 0.00671 0.00731 Eigenvalues --- 0.00819 0.00854 0.00891 0.01022 0.01098 Eigenvalues --- 0.01113 0.01151 0.01208 0.01231 0.01446 Eigenvalues --- 0.01517 0.01596 0.01777 0.01924 0.02115 Eigenvalues --- 0.03123 0.03302 0.03636 0.04354 0.05608 Eigenvalues --- 0.05811 0.06237 0.07609 0.16867 0.22545 Eigenvalues --- 0.24118 0.26301 0.27169 0.27483 0.28089 Eigenvalues --- 0.29213 0.31805 0.31914 0.31963 0.33451 Eigenvalues --- 0.40416 0.40456 Eigenvectors required to have negative eigenvalues: R20 R5 R24 R15 R6 1 -0.31812 0.29887 -0.19528 0.19504 0.19307 R22 R23 R7 R25 R17 1 -0.18049 -0.14883 0.14450 -0.13869 0.13376 RFO step: Lambda0=1.835977491D-07 Lambda=-3.19302954D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00272182 RMS(Int)= 0.00001525 Iteration 2 RMS(Cart)= 0.00000697 RMS(Int)= 0.00001003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62479 0.00004 0.00000 0.00094 0.00095 2.62574 R2 2.03259 0.00018 0.00000 0.00069 0.00069 2.03328 R3 2.03091 -0.00026 0.00000 -0.00068 -0.00068 2.03022 R4 5.06097 -0.00001 0.00000 -0.00232 -0.00232 5.05866 R5 3.82314 0.00000 0.00000 -0.00492 -0.00491 3.81822 R6 4.64586 0.00004 0.00000 -0.00150 -0.00150 4.64436 R7 4.52289 0.00003 0.00000 -0.00151 -0.00150 4.52139 R8 2.62573 -0.00002 0.00000 -0.00002 0.00001 2.62574 R9 2.03284 0.00002 0.00000 0.00021 0.00021 2.03305 R10 5.05737 -0.00002 0.00000 -0.00053 -0.00055 5.05682 R11 5.44284 -0.00007 0.00000 -0.00223 -0.00223 5.44061 R12 5.23547 0.00003 0.00000 0.00969 0.00968 5.24515 R13 5.06168 0.00005 0.00000 -0.00279 -0.00278 5.05890 R14 5.24735 0.00006 0.00000 0.00153 0.00153 5.24888 R15 4.64804 0.00005 0.00000 -0.00274 -0.00274 4.64530 R16 5.24337 0.00003 0.00000 0.00438 0.00438 5.24774 R17 4.52125 -0.00006 0.00000 -0.00077 -0.00078 4.52047 R18 2.03280 0.00015 0.00000 0.00023 0.00024 2.03303 R19 2.03131 -0.00032 0.00000 -0.00088 -0.00087 2.03044 R20 3.82202 -0.00005 0.00000 -0.00550 -0.00551 3.81652 R21 5.05562 -0.00005 0.00000 0.00068 0.00066 5.05628 R22 4.64945 -0.00008 0.00000 -0.00718 -0.00718 4.64226 R23 4.52538 -0.00002 0.00000 -0.00359 -0.00358 4.52180 R24 4.65156 -0.00005 0.00000 -0.00838 -0.00838 4.64319 R25 4.52300 -0.00010 0.00000 -0.00225 -0.00224 4.52076 R26 5.22958 0.00002 0.00000 0.01388 0.01386 5.24345 R27 2.62553 0.00002 0.00000 0.00003 0.00005 2.62559 R28 2.03331 0.00000 0.00000 -0.00018 -0.00017 2.03314 R29 2.03041 -0.00012 0.00000 -0.00011 -0.00011 2.03031 R30 2.62462 0.00008 0.00000 0.00088 0.00089 2.62551 R31 2.03298 -0.00007 0.00000 0.00008 0.00008 2.03307 R32 2.03299 0.00006 0.00000 0.00038 0.00038 2.03337 R33 2.02988 -0.00003 0.00000 0.00026 0.00026 2.03013 A1 2.08075 -0.00001 0.00000 -0.00349 -0.00348 2.07726 A2 2.07324 -0.00004 0.00000 0.00144 0.00144 2.07468 A3 2.22172 0.00002 0.00000 0.00049 0.00048 2.22221 A4 1.98567 0.00003 0.00000 0.00019 0.00019 1.98585 A5 2.28770 -0.00001 0.00000 0.00108 0.00107 2.28877 A6 1.51824 -0.00003 0.00000 0.00248 0.00248 1.52072 A7 1.49541 -0.00002 0.00000 -0.00124 -0.00124 1.49417 A8 1.43485 0.00004 0.00000 0.00069 0.00069 1.43554 A9 2.13837 0.00003 0.00000 0.00219 0.00218 2.14055 A10 0.85144 0.00004 0.00000 0.00025 0.00025 0.85169 A11 0.85854 -0.00002 0.00000 0.00067 0.00067 0.85921 A12 0.76037 0.00001 0.00000 0.00015 0.00015 0.76052 A13 2.09971 0.00002 0.00000 0.00263 0.00262 2.10232 A14 2.06518 -0.00001 0.00000 -0.00216 -0.00216 2.06302 A15 1.67957 0.00003 0.00000 0.00002 0.00002 1.67959 A16 1.86492 0.00000 0.00000 0.00091 0.00091 1.86583 A17 2.06484 -0.00001 0.00000 -0.00151 -0.00150 2.06333 A18 1.67721 0.00003 0.00000 0.00142 0.00141 1.67862 A19 1.86512 0.00001 0.00000 0.00067 0.00066 1.86578 A20 1.90823 -0.00002 0.00000 0.00066 0.00066 1.90889 A21 2.13965 -0.00004 0.00000 -0.00197 -0.00197 2.13767 A22 1.51318 0.00001 0.00000 0.00110 0.00110 1.51429 A23 1.91224 -0.00002 0.00000 -0.00235 -0.00235 1.90989 A24 1.51790 -0.00001 0.00000 -0.00237 -0.00237 1.51553 A25 0.93326 0.00005 0.00000 0.00152 0.00152 0.93478 A26 1.03483 0.00002 0.00000 0.00233 0.00233 1.03716 A27 0.77079 -0.00003 0.00000 -0.00037 -0.00037 0.77042 A28 0.76998 -0.00001 0.00000 0.00033 0.00033 0.77030 A29 1.03504 0.00002 0.00000 0.00198 0.00199 1.03703 A30 0.95210 0.00001 0.00000 0.00334 0.00334 0.95544 A31 2.08155 -0.00004 0.00000 -0.00325 -0.00326 2.07829 A32 2.07212 -0.00003 0.00000 0.00168 0.00168 2.07381 A33 2.21932 0.00003 0.00000 0.00287 0.00284 2.22216 A34 1.98485 0.00005 0.00000 0.00060 0.00060 1.98545 A35 2.29174 -0.00005 0.00000 -0.00274 -0.00277 2.28897 A36 1.51645 -0.00003 0.00000 0.00200 0.00203 1.51848 A37 1.50275 -0.00005 0.00000 -0.00704 -0.00703 1.49572 A38 1.44115 0.00005 0.00000 -0.00298 -0.00297 1.43818 A39 2.14045 0.00004 0.00000 0.00139 0.00135 2.14180 A40 0.85226 0.00002 0.00000 0.00013 0.00014 0.85240 A41 0.85903 -0.00003 0.00000 0.00027 0.00028 0.85931 A42 0.75975 0.00000 0.00000 0.00075 0.00075 0.76050 A43 0.85234 0.00002 0.00000 -0.00013 -0.00013 0.85221 A44 0.85888 -0.00007 0.00000 0.00050 0.00052 0.85939 A45 2.28996 -0.00003 0.00000 -0.00163 -0.00165 2.28831 A46 0.75952 -0.00001 0.00000 0.00100 0.00100 0.76053 A47 2.21806 0.00003 0.00000 0.00375 0.00370 2.22176 A48 1.51534 -0.00001 0.00000 0.00265 0.00268 1.51802 A49 1.44344 0.00001 0.00000 -0.00459 -0.00458 1.43885 A50 1.50058 0.00001 0.00000 -0.00551 -0.00550 1.49508 A51 2.14270 -0.00002 0.00000 -0.00003 -0.00006 2.14263 A52 2.07968 0.00003 0.00000 -0.00113 -0.00114 2.07854 A53 2.07332 -0.00008 0.00000 0.00042 0.00043 2.07375 A54 1.98598 0.00004 0.00000 -0.00062 -0.00063 1.98535 A55 0.93388 0.00001 0.00000 0.00110 0.00111 0.93498 A56 1.03601 -0.00003 0.00000 0.00142 0.00143 1.03743 A57 1.67794 0.00003 0.00000 0.00096 0.00095 1.67889 A58 1.90895 -0.00002 0.00000 0.00074 0.00073 1.90968 A59 0.77019 -0.00004 0.00000 0.00029 0.00029 0.77048 A60 0.77109 -0.00006 0.00000 -0.00049 -0.00049 0.77060 A61 2.13524 -0.00001 0.00000 0.00206 0.00206 2.13730 A62 1.03578 -0.00002 0.00000 0.00181 0.00181 1.03759 A63 0.95305 -0.00001 0.00000 0.00297 0.00297 0.95602 A64 1.86658 -0.00002 0.00000 -0.00021 -0.00021 1.86636 A65 1.51412 0.00003 0.00000 0.00110 0.00110 1.51522 A66 1.67993 0.00004 0.00000 -0.00020 -0.00019 1.67974 A67 1.90480 -0.00001 0.00000 0.00386 0.00385 1.90865 A68 1.86605 -0.00002 0.00000 0.00022 0.00022 1.86627 A69 1.50916 0.00005 0.00000 0.00474 0.00474 1.51390 A70 2.09867 0.00010 0.00000 0.00350 0.00348 2.10215 A71 2.06478 -0.00004 0.00000 -0.00139 -0.00137 2.06340 A72 2.06555 -0.00006 0.00000 -0.00234 -0.00234 2.06320 A73 0.85168 0.00003 0.00000 -0.00008 -0.00008 0.85160 A74 0.85851 -0.00005 0.00000 0.00085 0.00085 0.85935 A75 2.28609 0.00000 0.00000 0.00209 0.00209 2.28818 A76 0.76009 -0.00001 0.00000 0.00037 0.00037 0.76046 A77 2.22102 0.00001 0.00000 0.00098 0.00097 2.22199 A78 1.51712 -0.00001 0.00000 0.00313 0.00313 1.52025 A79 1.43677 0.00001 0.00000 -0.00055 -0.00055 1.43623 A80 1.49328 0.00004 0.00000 0.00018 0.00018 1.49346 A81 2.14016 -0.00003 0.00000 0.00112 0.00111 2.14127 A82 2.07877 0.00007 0.00000 -0.00143 -0.00143 2.07734 A83 2.07433 -0.00009 0.00000 0.00017 0.00017 2.07450 A84 1.98692 0.00003 0.00000 -0.00090 -0.00091 1.98601 D1 -3.10567 0.00003 0.00000 0.00192 0.00192 -3.10374 D2 -0.31521 0.00001 0.00000 -0.00170 -0.00170 -0.31691 D3 -2.33849 0.00002 0.00000 -0.00168 -0.00168 -2.34016 D4 -1.98107 0.00001 0.00000 -0.00276 -0.00276 -1.98383 D5 0.61990 0.00004 0.00000 0.00527 0.00527 0.62517 D6 -2.87282 0.00002 0.00000 0.00164 0.00164 -2.87118 D7 1.38708 0.00003 0.00000 0.00166 0.00167 1.38875 D8 1.74449 0.00002 0.00000 0.00058 0.00058 1.74508 D9 -1.17694 0.00000 0.00000 0.00259 0.00259 -1.17435 D10 1.61352 -0.00002 0.00000 -0.00103 -0.00103 1.61248 D11 -0.40976 -0.00001 0.00000 -0.00101 -0.00101 -0.41077 D12 -0.05235 -0.00002 0.00000 -0.00209 -0.00209 -0.05444 D13 2.55721 -0.00005 0.00000 -0.00641 -0.00641 2.55080 D14 3.01835 -0.00011 0.00000 -0.00811 -0.00811 3.01024 D15 2.15580 -0.00001 0.00000 -0.00097 -0.00098 2.15482 D16 -1.98221 -0.00005 0.00000 -0.00179 -0.00179 -1.98400 D17 3.10031 0.00004 0.00000 -0.00057 -0.00056 3.09975 D18 -2.72173 -0.00003 0.00000 -0.00226 -0.00227 -2.72400 D19 2.69890 0.00008 0.00000 0.00488 0.00486 2.70376 D20 -1.43911 0.00004 0.00000 0.00405 0.00405 -1.43505 D21 2.07205 0.00004 0.00000 -0.00033 -0.00032 2.07173 D22 2.53319 -0.00003 0.00000 -0.00203 -0.00203 2.53117 D23 1.67064 0.00008 0.00000 0.00511 0.00510 1.67574 D24 -2.46737 0.00004 0.00000 0.00429 0.00429 -2.46308 D25 3.11291 -0.00006 0.00000 -0.00760 -0.00761 3.10531 D26 -0.61501 -0.00008 0.00000 -0.00918 -0.00919 -0.62420 D27 1.18823 -0.00001 0.00000 -0.00987 -0.00989 1.17834 D28 0.32239 -0.00004 0.00000 -0.00384 -0.00385 0.31854 D29 2.87765 -0.00006 0.00000 -0.00543 -0.00543 2.87222 D30 -1.60230 0.00001 0.00000 -0.00612 -0.00613 -1.60843 D31 2.34880 -0.00005 0.00000 -0.00631 -0.00632 2.34248 D32 -1.37912 -0.00007 0.00000 -0.00790 -0.00791 -1.38702 D33 0.42412 0.00000 0.00000 -0.00859 -0.00860 0.41552 D34 1.99386 -0.00005 0.00000 -0.00683 -0.00683 1.98703 D35 -1.73406 -0.00007 0.00000 -0.00841 -0.00842 -1.74248 D36 0.06918 0.00000 0.00000 -0.00910 -0.00911 0.06007 D37 -2.69528 -0.00006 0.00000 -0.00740 -0.00740 -2.70268 D38 -1.66881 -0.00005 0.00000 -0.00618 -0.00618 -1.67499 D39 -2.16651 0.00004 0.00000 0.00672 0.00671 -2.15980 D40 1.44174 -0.00006 0.00000 -0.00523 -0.00523 1.43651 D41 2.46820 -0.00005 0.00000 -0.00401 -0.00401 2.46419 D42 1.97051 0.00005 0.00000 0.00889 0.00888 1.97938 D43 -3.08791 -0.00006 0.00000 -0.00832 -0.00831 -3.09623 D44 -2.06145 -0.00005 0.00000 -0.00710 -0.00709 -2.06854 D45 -2.55914 0.00005 0.00000 0.00580 0.00579 -2.55335 D46 2.73544 -0.00004 0.00000 -0.00749 -0.00749 2.72795 D47 -2.52128 -0.00003 0.00000 -0.00627 -0.00627 -2.52755 D48 -3.01897 0.00006 0.00000 0.00662 0.00662 -3.01236 D49 -2.42308 0.00003 0.00000 0.00316 0.00316 -2.41991 D50 2.42251 -0.00004 0.00000 -0.00206 -0.00206 2.42045 D51 3.13588 0.00000 0.00000 0.00441 0.00441 3.14030 D52 -3.13608 0.00000 0.00000 -0.00344 -0.00344 -3.13952 D53 1.70951 -0.00007 0.00000 -0.00866 -0.00866 1.70085 D54 2.42288 -0.00003 0.00000 -0.00219 -0.00219 2.42069 D55 -1.69963 0.00007 0.00000 0.00226 0.00226 -1.69737 D56 -3.13723 0.00000 0.00000 -0.00296 -0.00296 -3.14019 D57 -2.42385 0.00003 0.00000 0.00351 0.00351 -2.42034 D58 2.69967 0.00004 0.00000 0.00447 0.00445 2.70412 D59 1.67189 0.00004 0.00000 0.00433 0.00432 1.67621 D60 2.15459 -0.00001 0.00000 0.00062 0.00061 2.15520 D61 -1.43746 0.00004 0.00000 0.00263 0.00262 -1.43483 D62 -2.46523 0.00004 0.00000 0.00249 0.00249 -2.46274 D63 -1.98253 -0.00002 0.00000 -0.00122 -0.00122 -1.98375 D64 3.10003 0.00004 0.00000 -0.00018 -0.00017 3.09986 D65 2.07226 0.00004 0.00000 -0.00032 -0.00031 2.07195 D66 2.55495 -0.00001 0.00000 -0.00402 -0.00402 2.55094 D67 -2.72234 0.00001 0.00000 -0.00156 -0.00156 -2.72390 D68 2.53307 0.00000 0.00000 -0.00170 -0.00169 2.53138 D69 3.01577 -0.00005 0.00000 -0.00541 -0.00540 3.01037 D70 0.90270 -0.00003 0.00000 0.00025 0.00025 0.90295 D71 -0.90207 -0.00005 0.00000 -0.00110 -0.00109 -0.90317 D72 -2.56171 0.00007 0.00000 0.00860 0.00858 -2.55312 D73 -3.02174 0.00013 0.00000 0.00969 0.00968 -3.01207 D74 -2.16805 0.00003 0.00000 0.00874 0.00873 -2.15932 D75 1.96961 0.00009 0.00000 0.01008 0.01007 1.97967 D76 -3.08836 -0.00006 0.00000 -0.00776 -0.00774 -3.09610 D77 2.73479 0.00000 0.00000 -0.00666 -0.00665 2.72814 D78 -2.69470 -0.00010 0.00000 -0.00761 -0.00760 -2.70230 D79 1.44295 -0.00004 0.00000 -0.00627 -0.00626 1.43669 D80 -2.06160 -0.00006 0.00000 -0.00690 -0.00690 -2.06850 D81 -2.52164 0.00000 0.00000 -0.00581 -0.00581 -2.52745 D82 -1.66794 -0.00010 0.00000 -0.00676 -0.00676 -1.67470 D83 2.46971 -0.00004 0.00000 -0.00542 -0.00542 2.46429 D84 2.04012 0.00003 0.00000 -0.00768 -0.00768 2.03244 D85 -2.04118 0.00005 0.00000 0.00876 0.00875 -2.03242 D86 0.42681 -0.00010 0.00000 -0.01097 -0.01100 0.41581 D87 0.07168 -0.00007 0.00000 -0.01126 -0.01128 0.06040 D88 1.19219 -0.00011 0.00000 -0.01318 -0.01321 1.17899 D89 -1.59611 -0.00008 0.00000 -0.01195 -0.01197 -1.60808 D90 2.34680 -0.00006 0.00000 -0.00481 -0.00482 2.34198 D91 1.99167 -0.00003 0.00000 -0.00510 -0.00510 1.98656 D92 3.11218 -0.00007 0.00000 -0.00702 -0.00703 3.10515 D93 0.32388 -0.00004 0.00000 -0.00579 -0.00579 0.31809 D94 -1.37991 -0.00007 0.00000 -0.00746 -0.00747 -1.38737 D95 -1.73504 -0.00004 0.00000 -0.00774 -0.00775 -1.74279 D96 -0.61452 -0.00008 0.00000 -0.00966 -0.00968 -0.62420 D97 2.88036 -0.00005 0.00000 -0.00844 -0.00844 2.87192 D98 -0.41254 0.00009 0.00000 0.00135 0.00136 -0.41119 D99 -2.33691 0.00004 0.00000 -0.00284 -0.00284 -2.33975 D100 1.38758 0.00002 0.00000 0.00144 0.00144 1.38902 D101 -0.05486 0.00005 0.00000 0.00002 0.00001 -0.05484 D102 -1.97923 0.00000 0.00000 -0.00418 -0.00418 -1.98341 D103 1.74526 -0.00002 0.00000 0.00010 0.00010 1.74536 D104 -1.18115 0.00011 0.00000 0.00599 0.00600 -1.17516 D105 -3.10553 0.00005 0.00000 0.00179 0.00180 -3.10372 D106 0.61896 0.00004 0.00000 0.00607 0.00608 0.62504 D107 1.60700 0.00008 0.00000 0.00495 0.00495 1.61195 D108 -0.31737 0.00002 0.00000 0.00075 0.00075 -0.31662 D109 -2.87607 0.00001 0.00000 0.00504 0.00503 -2.87104 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.017410 0.001800 NO RMS Displacement 0.002722 0.001200 NO Predicted change in Energy=-1.595178D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.881097 0.250132 1.332009 2 6 0 -0.358413 -0.375331 1.387384 3 1 0 1.698696 -0.160506 1.898236 4 1 0 0.918689 1.318929 1.229612 5 6 0 -1.422941 0.103008 0.633310 6 1 0 -0.400029 -1.391200 1.739122 7 1 0 -2.363478 -0.418217 0.667032 8 1 0 -1.520548 1.163286 0.489269 9 6 0 -0.825515 -0.328383 -1.247068 10 6 0 0.413008 0.298789 -1.303224 11 1 0 -1.644530 0.079439 -1.813142 12 1 0 -0.860545 -1.397239 -1.143938 13 6 0 1.478522 -0.178348 -0.550004 14 1 0 0.453384 1.314722 -1.654943 15 1 0 2.417705 0.345684 -0.583698 16 1 0 1.578600 -1.238315 -0.406561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389480 0.000000 3 H 1.075967 2.130450 0.000000 4 H 1.074349 2.127534 1.801166 0.000000 5 C 2.412139 1.389480 3.378475 2.705045 0.000000 6 H 2.121555 1.075845 2.438149 3.056701 2.121751 7 H 3.378779 2.130969 4.252473 3.755901 1.075836 8 H 2.704064 2.127090 3.755149 2.553862 1.074460 9 C 3.146243 2.675954 4.036429 3.448163 2.019614 10 C 2.676925 2.879045 3.480415 2.776987 2.675669 11 H 4.037313 3.479120 5.000905 4.167106 2.456580 12 H 3.446370 2.775612 4.163417 4.022062 2.392831 13 C 2.020517 2.677052 2.458185 2.392130 3.146090 14 H 3.199714 3.573660 4.043783 2.921845 3.197647 15 H 2.457688 3.480210 2.633097 2.546046 4.036157 16 H 2.392617 2.777590 2.547192 3.106774 3.448149 6 7 8 9 10 6 H 0.000000 7 H 2.439509 0.000000 8 H 3.056648 1.800912 0.000000 9 C 3.198117 2.457068 2.392283 0.000000 10 C 3.573928 3.479207 2.774712 1.389401 0.000000 11 H 4.041057 2.629793 2.547782 1.075892 2.131101 12 H 2.919614 2.548902 3.107935 1.074392 2.126928 13 C 3.200010 4.037286 3.445939 2.411845 1.389359 14 H 4.423800 4.040960 2.918388 2.121730 1.075852 15 H 4.043746 5.000758 4.162880 3.378298 2.130428 16 H 2.922722 4.167151 4.021806 2.704478 2.127275 11 12 13 14 15 11 H 0.000000 12 H 1.800845 0.000000 13 C 3.378672 2.703644 0.000000 14 H 2.439712 3.056513 2.121569 0.000000 15 H 4.252548 3.754807 1.076015 2.438269 0.000000 16 H 3.755464 2.553118 1.074301 3.056562 1.801257 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 -0.978087 1.205522 -0.256061 2 6 0 -1.412467 -0.001341 0.278215 3 1 0 -1.303154 2.124821 0.198830 4 1 0 -0.824316 1.277766 -1.316891 5 6 0 -0.975478 -1.206615 -0.257519 6 1 0 -1.803824 -0.002198 1.280353 7 1 0 -1.299106 -2.127649 0.194571 8 1 0 -0.820933 -1.276093 -1.318534 9 6 0 0.977337 -1.205144 0.257602 10 6 0 1.412253 0.000656 -0.278429 11 1 0 1.301734 -2.125925 -0.194584 12 1 0 0.823596 -1.274733 1.318658 13 6 0 0.976416 1.206700 0.256195 14 1 0 1.803240 0.000338 -1.280720 15 1 0 1.299747 2.126621 -0.198790 16 1 0 0.823164 1.278385 1.317090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910625 4.0342263 2.4723525 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 231.7656959884 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) = -231.619320957 A.U. after 11 cycles Convg = 0.2040D-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 -0.000226814 0.000029399 0.000124160 2 6 0.000161335 0.000169335 -0.000046486 3 1 0.000031045 -0.000095188 -0.000063239 4 1 -0.000046275 -0.000076736 -0.000012257 5 6 0.000099902 0.000241800 -0.000034931 6 1 -0.000028656 0.000021900 0.000024173 7 1 -0.000020011 -0.000207970 0.000005902 8 1 0.000022667 -0.000133052 0.000000240 9 6 -0.000033965 -0.000188872 0.000074553 10 6 0.000105191 -0.000103426 0.000033483 11 1 0.000018641 0.000193844 -0.000031686 12 1 -0.000008674 0.000082428 0.000053693 13 6 0.000014709 -0.000006431 -0.000179902 14 1 -0.000006373 -0.000024491 -0.000015399 15 1 -0.000044025 0.000058053 0.000041737 16 1 -0.000038699 0.000039408 0.000025959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241800 RMS 0.000095576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000134745 RMS 0.000022833 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 --- -0.02304 0.00239 0.00526 0.00659 0.00712 Eigenvalues --- 0.00774 0.00852 0.00891 0.01047 0.01098 Eigenvalues --- 0.01114 0.01158 0.01211 0.01232 0.01447 Eigenvalues --- 0.01527 0.01595 0.01779 0.01923 0.02111 Eigenvalues --- 0.03120 0.03301 0.03634 0.04349 0.05600 Eigenvalues --- 0.05803 0.06232 0.07596 0.16856 0.22533 Eigenvalues --- 0.24105 0.26289 0.27153 0.27457 0.28079 Eigenvalues --- 0.29162 0.31800 0.31910 0.31950 0.33446 Eigenvalues --- 0.40415 0.40456 Eigenvectors required to have negative eigenvalues: R20 R5 R24 R15 R6 1 0.32231 -0.29550 0.19994 -0.19205 -0.19128 R22 R23 R7 R25 R17 1 0.18408 0.15219 -0.14278 0.14065 -0.13359 RFO step: Lambda0=2.623919551D-07 Lambda=-3.75852021D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121967 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62574 -0.00013 0.00000 -0.00040 -0.00040 2.62534 R2 2.03328 0.00001 0.00000 -0.00005 -0.00005 2.03323 R3 2.03022 -0.00005 0.00000 -0.00016 -0.00016 2.03007 R4 5.05866 -0.00002 0.00000 -0.00088 -0.00088 5.05777 R5 3.81822 0.00005 0.00000 -0.00105 -0.00105 3.81717 R6 4.64436 0.00002 0.00000 -0.00228 -0.00228 4.64208 R7 4.52139 0.00000 0.00000 -0.00177 -0.00177 4.51962 R8 2.62574 -0.00004 0.00000 -0.00028 -0.00027 2.62547 R9 2.03305 -0.00001 0.00000 0.00002 0.00002 2.03307 R10 5.05682 -0.00002 0.00000 0.00128 0.00128 5.05810 R11 5.44061 0.00000 0.00000 -0.00004 -0.00004 5.44056 R12 5.24515 -0.00002 0.00000 0.00165 0.00165 5.24679 R13 5.05890 -0.00002 0.00000 -0.00120 -0.00120 5.05770 R14 5.24888 -0.00003 0.00000 -0.00268 -0.00268 5.24620 R15 4.64530 0.00001 0.00000 -0.00471 -0.00471 4.64059 R16 5.24774 -0.00003 0.00000 -0.00001 -0.00001 5.24773 R17 4.52047 0.00000 0.00000 0.00078 0.00079 4.52126 R18 2.03303 0.00009 0.00000 0.00026 0.00026 2.03330 R19 2.03044 -0.00009 0.00000 -0.00043 -0.00043 2.03001 R20 3.81652 -0.00001 0.00000 0.00115 0.00115 3.81767 R21 5.05628 -0.00002 0.00000 0.00243 0.00243 5.05871 R22 4.64226 0.00002 0.00000 0.00157 0.00157 4.64383 R23 4.52180 -0.00003 0.00000 -0.00257 -0.00257 4.51923 R24 4.64319 0.00002 0.00000 -0.00033 -0.00033 4.64285 R25 4.52076 -0.00004 0.00000 -0.00064 -0.00064 4.52012 R26 5.24345 -0.00002 0.00000 0.00484 0.00484 5.24829 R27 2.62559 -0.00001 0.00000 -0.00017 -0.00017 2.62542 R28 2.03314 0.00005 0.00000 0.00023 0.00023 2.03337 R29 2.03031 -0.00005 0.00000 -0.00025 -0.00025 2.03006 R30 2.62551 -0.00007 0.00000 -0.00010 -0.00010 2.62541 R31 2.03307 -0.00002 0.00000 0.00000 0.00000 2.03306 R32 2.03337 -0.00003 0.00000 -0.00015 -0.00015 2.03323 R33 2.03013 -0.00003 0.00000 -0.00019 -0.00019 2.02995 A1 2.07726 0.00000 0.00000 0.00026 0.00025 2.07752 A2 2.07468 0.00000 0.00000 -0.00030 -0.00030 2.07437 A3 2.22221 0.00001 0.00000 0.00026 0.00026 2.22247 A4 1.98585 0.00001 0.00000 0.00074 0.00074 1.98660 A5 2.28877 -0.00004 0.00000 -0.00218 -0.00218 2.28659 A6 1.52072 -0.00002 0.00000 -0.00225 -0.00225 1.51847 A7 1.49417 -0.00002 0.00000 -0.00211 -0.00211 1.49206 A8 1.43554 -0.00001 0.00000 0.00105 0.00105 1.43659 A9 2.14055 -0.00001 0.00000 0.00129 0.00129 2.14184 A10 0.85169 -0.00002 0.00000 0.00017 0.00017 0.85186 A11 0.85921 -0.00002 0.00000 0.00026 0.00026 0.85947 A12 0.76052 -0.00001 0.00000 0.00042 0.00042 0.76094 A13 2.10232 -0.00001 0.00000 0.00072 0.00072 2.10304 A14 2.06302 0.00001 0.00000 -0.00014 -0.00014 2.06287 A15 1.67959 0.00000 0.00000 -0.00037 -0.00037 1.67923 A16 1.86583 0.00000 0.00000 0.00071 0.00071 1.86654 A17 2.06333 0.00000 0.00000 -0.00059 -0.00059 2.06274 A18 1.67862 -0.00002 0.00000 0.00097 0.00097 1.67959 A19 1.86578 -0.00002 0.00000 0.00077 0.00077 1.86655 A20 1.90889 -0.00001 0.00000 0.00060 0.00060 1.90949 A21 2.13767 0.00000 0.00000 -0.00036 -0.00036 2.13731 A22 1.51429 0.00000 0.00000 0.00071 0.00071 1.51499 A23 1.90989 0.00000 0.00000 -0.00069 -0.00069 1.90920 A24 1.51553 0.00001 0.00000 -0.00082 -0.00082 1.51471 A25 0.93478 -0.00001 0.00000 0.00020 0.00020 0.93498 A26 1.03716 -0.00002 0.00000 0.00063 0.00063 1.03780 A27 0.77042 -0.00001 0.00000 0.00014 0.00015 0.77057 A28 0.77030 -0.00001 0.00000 0.00021 0.00021 0.77051 A29 1.03703 -0.00001 0.00000 0.00088 0.00088 1.03791 A30 0.95544 -0.00001 0.00000 0.00144 0.00144 0.95688 A31 2.07829 -0.00002 0.00000 -0.00127 -0.00127 2.07702 A32 2.07381 0.00001 0.00000 0.00116 0.00116 2.07497 A33 2.22216 0.00002 0.00000 0.00003 0.00002 2.22218 A34 1.98545 0.00002 0.00000 0.00099 0.00099 1.98644 A35 2.28897 -0.00002 0.00000 -0.00146 -0.00146 2.28750 A36 1.51848 0.00000 0.00000 0.00155 0.00156 1.52004 A37 1.49572 -0.00002 0.00000 -0.00322 -0.00322 1.49251 A38 1.43818 -0.00001 0.00000 -0.00283 -0.00283 1.43535 A39 2.14180 0.00000 0.00000 -0.00087 -0.00088 2.14093 A40 0.85240 0.00000 0.00000 -0.00087 -0.00087 0.85153 A41 0.85931 0.00000 0.00000 0.00017 0.00018 0.85949 A42 0.76050 0.00001 0.00000 0.00032 0.00032 0.76082 A43 0.85221 0.00000 0.00000 -0.00046 -0.00046 0.85175 A44 0.85939 -0.00002 0.00000 0.00006 0.00006 0.85946 A45 2.28831 -0.00001 0.00000 -0.00010 -0.00011 2.28820 A46 0.76053 0.00001 0.00000 0.00031 0.00031 0.76084 A47 2.22176 0.00002 0.00000 0.00090 0.00089 2.22265 A48 1.51802 0.00001 0.00000 0.00247 0.00248 1.52050 A49 1.43885 -0.00002 0.00000 -0.00412 -0.00411 1.43474 A50 1.49508 0.00000 0.00000 -0.00194 -0.00194 1.49315 A51 2.14263 -0.00002 0.00000 -0.00238 -0.00238 2.14025 A52 2.07854 -0.00003 0.00000 -0.00183 -0.00183 2.07671 A53 2.07375 0.00001 0.00000 0.00138 0.00138 2.07513 A54 1.98535 0.00003 0.00000 0.00102 0.00102 1.98637 A55 0.93498 -0.00003 0.00000 -0.00008 -0.00008 0.93491 A56 1.03743 -0.00003 0.00000 0.00024 0.00024 1.03767 A57 1.67889 -0.00003 0.00000 0.00046 0.00045 1.67934 A58 1.90968 0.00000 0.00000 0.00019 0.00019 1.90987 A59 0.77048 -0.00003 0.00000 -0.00016 -0.00016 0.77031 A60 0.77060 -0.00002 0.00000 -0.00017 -0.00017 0.77043 A61 2.13730 -0.00001 0.00000 0.00080 0.00080 2.13810 A62 1.03759 -0.00004 0.00000 -0.00015 -0.00015 1.03744 A63 0.95602 -0.00003 0.00000 0.00038 0.00038 0.95640 A64 1.86636 -0.00004 0.00000 -0.00036 -0.00037 1.86600 A65 1.51522 0.00001 0.00000 0.00024 0.00024 1.51545 A66 1.67974 -0.00001 0.00000 -0.00055 -0.00054 1.67919 A67 1.90865 -0.00001 0.00000 0.00146 0.00146 1.91011 A68 1.86627 -0.00001 0.00000 0.00002 0.00002 1.86629 A69 1.51390 0.00001 0.00000 0.00184 0.00184 1.51574 A70 2.10215 -0.00001 0.00000 0.00089 0.00089 2.10303 A71 2.06340 0.00000 0.00000 -0.00058 -0.00058 2.06282 A72 2.06320 0.00000 0.00000 -0.00026 -0.00026 2.06294 A73 0.85160 -0.00002 0.00000 0.00046 0.00046 0.85206 A74 0.85935 -0.00004 0.00000 -0.00010 -0.00010 0.85925 A75 2.28818 -0.00004 0.00000 -0.00069 -0.00069 2.28749 A76 0.76046 0.00000 0.00000 0.00054 0.00054 0.76100 A77 2.22199 0.00000 0.00000 0.00073 0.00073 2.22272 A78 1.52025 0.00000 0.00000 -0.00106 -0.00106 1.51919 A79 1.43623 -0.00002 0.00000 -0.00068 -0.00068 1.43555 A80 1.49346 0.00000 0.00000 -0.00039 -0.00039 1.49307 A81 2.14127 -0.00003 0.00000 -0.00055 -0.00055 2.14072 A82 2.07734 0.00000 0.00000 -0.00018 -0.00018 2.07716 A83 2.07450 0.00000 0.00000 0.00031 0.00031 2.07481 A84 1.98601 0.00001 0.00000 0.00050 0.00050 1.98651 D1 -3.10374 0.00003 0.00000 0.00195 0.00195 -3.10179 D2 -0.31691 0.00003 0.00000 0.00178 0.00178 -0.31513 D3 -2.34016 0.00003 0.00000 0.00135 0.00135 -2.33881 D4 -1.98383 0.00002 0.00000 0.00058 0.00058 -1.98325 D5 0.62517 0.00001 0.00000 0.00044 0.00044 0.62561 D6 -2.87118 0.00001 0.00000 0.00027 0.00027 -2.87091 D7 1.38875 0.00001 0.00000 -0.00016 -0.00016 1.38859 D8 1.74508 0.00000 0.00000 -0.00093 -0.00093 1.74415 D9 -1.17435 0.00001 0.00000 -0.00101 -0.00101 -1.17536 D10 1.61248 0.00001 0.00000 -0.00118 -0.00118 1.61130 D11 -0.41077 0.00001 0.00000 -0.00161 -0.00161 -0.41238 D12 -0.05444 0.00000 0.00000 -0.00238 -0.00238 -0.05682 D13 2.55080 0.00001 0.00000 -0.00051 -0.00051 2.55029 D14 3.01024 0.00000 0.00000 -0.00115 -0.00115 3.00909 D15 2.15482 0.00000 0.00000 0.00155 0.00155 2.15636 D16 -1.98400 -0.00001 0.00000 0.00119 0.00119 -1.98282 D17 3.09975 0.00002 0.00000 -0.00080 -0.00080 3.09895 D18 -2.72400 0.00001 0.00000 -0.00144 -0.00144 -2.72543 D19 2.70376 0.00001 0.00000 0.00126 0.00126 2.70503 D20 -1.43505 0.00000 0.00000 0.00090 0.00090 -1.43415 D21 2.07173 0.00001 0.00000 -0.00118 -0.00118 2.07055 D22 2.53117 0.00000 0.00000 -0.00182 -0.00182 2.52935 D23 1.67574 0.00001 0.00000 0.00088 0.00088 1.67662 D24 -2.46308 0.00000 0.00000 0.00052 0.00052 -2.46256 D25 3.10531 -0.00002 0.00000 -0.00299 -0.00299 3.10232 D26 -0.62420 -0.00001 0.00000 -0.00104 -0.00104 -0.62524 D27 1.17834 -0.00001 0.00000 -0.00410 -0.00410 1.17424 D28 0.31854 -0.00002 0.00000 -0.00290 -0.00290 0.31563 D29 2.87222 -0.00001 0.00000 -0.00096 -0.00096 2.87126 D30 -1.60843 0.00000 0.00000 -0.00402 -0.00401 -1.61244 D31 2.34248 -0.00002 0.00000 -0.00332 -0.00332 2.33916 D32 -1.38702 -0.00002 0.00000 -0.00138 -0.00138 -1.38840 D33 0.41552 -0.00001 0.00000 -0.00443 -0.00443 0.41108 D34 1.98703 -0.00002 0.00000 -0.00365 -0.00366 1.98337 D35 -1.74248 -0.00001 0.00000 -0.00171 -0.00171 -1.74419 D36 0.06007 -0.00001 0.00000 -0.00477 -0.00477 0.05530 D37 -2.70268 -0.00002 0.00000 -0.00243 -0.00244 -2.70511 D38 -1.67499 -0.00001 0.00000 -0.00181 -0.00181 -1.67680 D39 -2.15980 0.00005 0.00000 0.00487 0.00487 -2.15493 D40 1.43651 -0.00003 0.00000 -0.00231 -0.00231 1.43420 D41 2.46419 -0.00001 0.00000 -0.00168 -0.00168 2.46251 D42 1.97938 0.00004 0.00000 0.00500 0.00500 1.98438 D43 -3.09623 -0.00002 0.00000 -0.00355 -0.00355 -3.09977 D44 -2.06854 0.00000 0.00000 -0.00292 -0.00292 -2.07146 D45 -2.55335 0.00005 0.00000 0.00376 0.00376 -2.54959 D46 2.72795 -0.00002 0.00000 -0.00345 -0.00345 2.72450 D47 -2.52755 -0.00001 0.00000 -0.00283 -0.00283 -2.53037 D48 -3.01236 0.00004 0.00000 0.00385 0.00385 -3.00850 D49 -2.41991 -0.00002 0.00000 0.00004 0.00004 -2.41988 D50 2.42045 -0.00001 0.00000 -0.00091 -0.00091 2.41954 D51 3.14030 0.00000 0.00000 0.00161 0.00161 -3.14128 D52 -3.13952 -0.00002 0.00000 -0.00293 -0.00293 3.14074 D53 1.70085 -0.00001 0.00000 -0.00388 -0.00388 1.69697 D54 2.42069 -0.00001 0.00000 -0.00136 -0.00136 2.41934 D55 -1.69737 -0.00002 0.00000 -0.00080 -0.00080 -1.69817 D56 -3.14019 -0.00002 0.00000 -0.00175 -0.00175 3.14125 D57 -2.42034 -0.00001 0.00000 0.00077 0.00077 -2.41957 D58 2.70412 0.00002 0.00000 0.00080 0.00080 2.70492 D59 1.67621 0.00000 0.00000 0.00022 0.00022 1.67643 D60 2.15520 0.00000 0.00000 0.00082 0.00082 2.15602 D61 -1.43483 0.00001 0.00000 0.00037 0.00037 -1.43446 D62 -2.46274 -0.00001 0.00000 -0.00021 -0.00021 -2.46295 D63 -1.98375 -0.00001 0.00000 0.00039 0.00039 -1.98336 D64 3.09986 0.00003 0.00000 -0.00090 -0.00090 3.09896 D65 2.07195 0.00000 0.00000 -0.00149 -0.00149 2.07046 D66 2.55094 0.00000 0.00000 -0.00089 -0.00089 2.55005 D67 -2.72390 0.00002 0.00000 -0.00150 -0.00150 -2.72539 D68 2.53138 0.00000 0.00000 -0.00209 -0.00208 2.52930 D69 3.01037 0.00000 0.00000 -0.00148 -0.00148 3.00889 D70 0.90295 0.00001 0.00000 -0.00049 -0.00049 0.90246 D71 -0.90317 -0.00001 0.00000 0.00114 0.00114 -0.90202 D72 -2.55312 0.00004 0.00000 0.00348 0.00348 -2.54964 D73 -3.01207 0.00003 0.00000 0.00344 0.00344 -3.00863 D74 -2.15932 0.00003 0.00000 0.00423 0.00422 -2.15510 D75 1.97967 0.00003 0.00000 0.00426 0.00426 1.98393 D76 -3.09610 -0.00001 0.00000 -0.00365 -0.00365 -3.09975 D77 2.72814 -0.00002 0.00000 -0.00369 -0.00369 2.72445 D78 -2.70230 -0.00002 0.00000 -0.00290 -0.00290 -2.70520 D79 1.43669 -0.00002 0.00000 -0.00287 -0.00287 1.43382 D80 -2.06850 0.00000 0.00000 -0.00287 -0.00287 -2.07137 D81 -2.52745 0.00000 0.00000 -0.00291 -0.00291 -2.53036 D82 -1.67470 -0.00001 0.00000 -0.00212 -0.00212 -1.67683 D83 2.46429 0.00000 0.00000 -0.00209 -0.00209 2.46220 D84 2.03244 0.00000 0.00000 -0.00370 -0.00370 2.02874 D85 -2.03242 0.00000 0.00000 0.00347 0.00346 -2.02896 D86 0.41581 -0.00002 0.00000 -0.00479 -0.00479 0.41102 D87 0.06040 -0.00001 0.00000 -0.00523 -0.00523 0.05517 D88 1.17899 -0.00001 0.00000 -0.00501 -0.00501 1.17397 D89 -1.60808 0.00000 0.00000 -0.00509 -0.00509 -1.61317 D90 2.34198 -0.00002 0.00000 -0.00208 -0.00208 2.33989 D91 1.98656 -0.00001 0.00000 -0.00252 -0.00252 1.98404 D92 3.10515 -0.00002 0.00000 -0.00230 -0.00231 3.10285 D93 0.31809 -0.00001 0.00000 -0.00239 -0.00239 0.31570 D94 -1.38737 -0.00001 0.00000 -0.00071 -0.00071 -1.38808 D95 -1.74279 0.00000 0.00000 -0.00114 -0.00114 -1.74393 D96 -0.62420 0.00000 0.00000 -0.00093 -0.00093 -0.62513 D97 2.87192 0.00001 0.00000 -0.00101 -0.00101 2.87091 D98 -0.41119 0.00003 0.00000 -0.00106 -0.00106 -0.41224 D99 -2.33975 0.00003 0.00000 0.00012 0.00012 -2.33964 D100 1.38902 0.00000 0.00000 -0.00122 -0.00122 1.38780 D101 -0.05484 0.00001 0.00000 -0.00186 -0.00186 -0.05670 D102 -1.98341 0.00002 0.00000 -0.00069 -0.00069 -1.98410 D103 1.74536 -0.00001 0.00000 -0.00202 -0.00202 1.74334 D104 -1.17516 0.00003 0.00000 0.00022 0.00022 -1.17493 D105 -3.10372 0.00003 0.00000 0.00140 0.00140 -3.10233 D106 0.62504 0.00000 0.00000 0.00006 0.00006 0.62511 D107 1.61195 0.00001 0.00000 0.00024 0.00024 1.61219 D108 -0.31662 0.00002 0.00000 0.00141 0.00141 -0.31521 D109 -2.87104 -0.00001 0.00000 0.00008 0.00008 -2.87096 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.008460 0.001800 NO RMS Displacement 0.001220 0.001200 NO Predicted change in Energy=-1.748199D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.881144 0.251105 1.331557 2 6 0 -0.357947 -0.374667 1.387550 3 1 0 1.699640 -0.159809 1.896238 4 1 0 0.918008 1.319831 1.229040 5 6 0 -1.423306 0.102155 0.633954 6 1 0 -0.398947 -1.390440 1.739674 7 1 0 -2.362127 -0.422457 0.667393 8 1 0 -1.523510 1.161893 0.489412 9 6 0 -0.825707 -0.327309 -1.247464 10 6 0 0.413708 0.297922 -1.303350 11 1 0 -1.643183 0.083916 -1.813532 12 1 0 -0.863881 -1.395917 -1.144237 13 6 0 1.478666 -0.179176 -0.549418 14 1 0 0.455232 1.313431 -1.656156 15 1 0 2.417759 0.344881 -0.582685 16 1 0 1.578153 -1.238909 -0.404580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389271 0.000000 3 H 1.075941 2.130397 0.000000 4 H 1.074265 2.127090 1.801510 0.000000 5 C 2.412328 1.389336 3.378576 2.705294 0.000000 6 H 2.121288 1.075856 2.437833 3.056254 2.121265 7 H 3.378403 2.130175 4.251705 3.756369 1.075974 8 H 2.705754 2.127488 3.756960 2.555974 1.074233 9 C 3.146308 2.676629 4.035876 3.447708 2.020223 10 C 2.676457 2.879023 3.478577 2.776979 2.676956 11 H 4.036306 3.479807 4.999626 4.164665 2.457411 12 H 3.447803 2.776484 4.164623 4.022792 2.391472 13 C 2.019960 2.676417 2.455694 2.392545 3.146579 14 H 3.199432 3.574225 4.042089 2.922081 3.200109 15 H 2.456482 3.479098 2.629727 2.546003 4.036448 16 H 2.391680 2.776171 2.544204 3.106711 3.447573 6 7 8 9 10 6 H 0.000000 7 H 2.437386 0.000000 8 H 3.056501 1.801422 0.000000 9 C 3.199275 2.456892 2.391943 0.000000 10 C 3.573649 3.479660 2.777274 1.389312 0.000000 11 H 4.043157 2.632164 2.545566 1.076014 2.129997 12 H 2.921153 2.544478 3.105850 1.074260 2.127590 13 C 3.198833 4.036274 3.448288 2.412332 1.389306 14 H 4.424048 4.043476 2.922643 2.121288 1.075851 15 H 4.042094 4.999882 4.165394 3.378438 2.130207 16 H 2.920567 4.164316 4.022857 2.705551 2.127338 11 12 13 14 15 11 H 0.000000 12 H 1.801436 0.000000 13 C 3.378335 2.705881 0.000000 14 H 2.437175 3.056581 2.121359 0.000000 15 H 4.251393 3.756977 1.075937 2.437610 0.000000 16 H 3.756596 2.556417 1.074201 3.056441 1.801403 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 -0.975367 1.207183 -0.257046 2 6 0 -1.412440 0.001706 0.277621 3 1 0 -1.297010 2.127490 0.198180 4 1 0 -0.821582 1.278357 -1.317861 5 6 0 -0.978439 -1.205144 -0.256619 6 1 0 -1.803967 0.002324 1.279705 7 1 0 -1.303129 -2.124210 0.199027 8 1 0 -0.824333 -1.277615 -1.317268 9 6 0 0.975511 -1.207256 0.256581 10 6 0 1.412551 -0.001473 -0.277526 11 1 0 1.298787 -2.126974 -0.198851 12 1 0 0.820674 -1.279468 1.317168 13 6 0 0.978101 1.205074 0.256953 14 1 0 1.804870 -0.001805 -1.279295 15 1 0 1.302683 2.124417 -0.198124 16 1 0 0.823506 1.276948 1.317539 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907321 4.0344770 2.4719305 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 231.7676180932 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) = -231.619322204 A.U. after 10 cycles Convg = 0.6117D-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 -0.000000386 0.000038182 -0.000038690 2 6 -0.000055620 -0.000014409 -0.000028234 3 1 -0.000025744 -0.000003048 0.000095507 4 1 0.000041100 -0.000014982 -0.000027998 5 6 0.000041407 0.000014133 0.000043006 6 1 0.000000394 0.000001633 -0.000001109 7 1 -0.000013436 -0.000005033 0.000005393 8 1 0.000013729 0.000011134 0.000028725 9 6 0.000004560 -0.000005699 -0.000068416 10 6 -0.000030597 -0.000074047 0.000024176 11 1 -0.000019731 -0.000006430 0.000035550 12 1 0.000050424 0.000015153 -0.000040754 13 6 -0.000053597 0.000060953 0.000016888 14 1 0.000004165 -0.000004889 0.000007557 15 1 0.000040210 0.000015867 -0.000031941 16 1 0.000003122 -0.000028518 -0.000019659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095507 RMS 0.000033423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036052 RMS 0.000008692 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 --- -0.02318 0.00197 0.00560 0.00629 0.00692 Eigenvalues --- 0.00807 0.00852 0.00892 0.01064 0.01113 Eigenvalues --- 0.01125 0.01174 0.01220 0.01248 0.01453 Eigenvalues --- 0.01494 0.01595 0.01789 0.01925 0.02131 Eigenvalues --- 0.03120 0.03300 0.03632 0.04334 0.05610 Eigenvalues --- 0.05806 0.06236 0.07595 0.16857 0.22531 Eigenvalues --- 0.24101 0.26286 0.27151 0.27453 0.28081 Eigenvalues --- 0.29130 0.31800 0.31909 0.31952 0.33447 Eigenvalues --- 0.40415 0.40456 Eigenvectors required to have negative eigenvalues: R20 R5 R15 R24 R6 1 0.31790 -0.30008 -0.19684 0.19612 -0.19489 R22 R23 R7 R25 R17 1 0.18216 0.14778 -0.14653 0.13960 -0.13492 RFO step: Lambda0=2.677734276D-08 Lambda=-7.47063278D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037201 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62534 0.00001 0.00000 0.00000 0.00000 2.62534 R2 2.03323 0.00001 0.00000 0.00014 0.00014 2.03338 R3 2.03007 0.00000 0.00000 -0.00014 -0.00014 2.02993 R4 5.05777 -0.00001 0.00000 0.00063 0.00063 5.05840 R5 3.81717 0.00000 0.00000 0.00101 0.00101 3.81818 R6 4.64208 0.00002 0.00000 0.00141 0.00141 4.64349 R7 4.51962 0.00001 0.00000 0.00136 0.00136 4.52098 R8 2.62547 -0.00003 0.00000 -0.00010 -0.00010 2.62536 R9 2.03307 0.00000 0.00000 0.00000 0.00000 2.03307 R10 5.05810 0.00000 0.00000 0.00050 0.00050 5.05859 R11 5.44056 -0.00001 0.00000 -0.00010 -0.00010 5.44046 R12 5.24679 0.00000 0.00000 0.00186 0.00186 5.24865 R13 5.05770 0.00000 0.00000 0.00032 0.00032 5.05802 R14 5.24620 0.00000 0.00000 0.00081 0.00081 5.24701 R15 4.64059 0.00004 0.00000 0.00377 0.00377 4.64436 R16 5.24773 0.00000 0.00000 -0.00075 -0.00075 5.24698 R17 4.52126 -0.00002 0.00000 -0.00095 -0.00095 4.52030 R18 2.03330 0.00001 0.00000 0.00005 0.00005 2.03334 R19 2.03001 -0.00001 0.00000 0.00002 0.00002 2.03003 R20 3.81767 0.00001 0.00000 0.00015 0.00015 3.81782 R21 5.05871 -0.00001 0.00000 -0.00028 -0.00028 5.05843 R22 4.64383 0.00000 0.00000 -0.00079 -0.00079 4.64304 R23 4.51923 0.00002 0.00000 0.00150 0.00150 4.52072 R24 4.64285 0.00001 0.00000 0.00027 0.00027 4.64312 R25 4.52012 0.00002 0.00000 0.00066 0.00066 4.52078 R26 5.24829 -0.00001 0.00000 0.00033 0.00033 5.24862 R27 2.62542 -0.00001 0.00000 -0.00008 -0.00008 2.62534 R28 2.03337 -0.00001 0.00000 -0.00006 -0.00006 2.03331 R29 2.03006 -0.00002 0.00000 -0.00005 -0.00005 2.03001 R30 2.62541 -0.00001 0.00000 -0.00005 -0.00005 2.62536 R31 2.03306 -0.00001 0.00000 0.00000 0.00000 2.03306 R32 2.03323 0.00003 0.00000 0.00013 0.00013 2.03336 R33 2.02995 0.00002 0.00000 0.00012 0.00012 2.03007 A1 2.07752 -0.00001 0.00000 -0.00083 -0.00083 2.07669 A2 2.07437 0.00002 0.00000 0.00073 0.00073 2.07510 A3 2.22247 0.00000 0.00000 -0.00042 -0.00042 2.22205 A4 1.98660 -0.00001 0.00000 -0.00008 -0.00008 1.98652 A5 2.28659 0.00002 0.00000 0.00160 0.00160 2.28819 A6 1.51847 0.00002 0.00000 0.00185 0.00185 1.52032 A7 1.49206 0.00001 0.00000 0.00147 0.00147 1.49353 A8 1.43659 -0.00001 0.00000 -0.00111 -0.00111 1.43548 A9 2.14184 -0.00001 0.00000 -0.00121 -0.00121 2.14064 A10 0.85186 0.00000 0.00000 -0.00019 -0.00019 0.85167 A11 0.85947 0.00000 0.00000 -0.00018 -0.00018 0.85928 A12 0.76094 0.00001 0.00000 -0.00019 -0.00019 0.76075 A13 2.10304 0.00000 0.00000 0.00028 0.00028 2.10332 A14 2.06287 0.00000 0.00000 -0.00017 -0.00017 2.06270 A15 1.67923 0.00000 0.00000 0.00026 0.00026 1.67948 A16 1.86654 -0.00001 0.00000 -0.00004 -0.00004 1.86649 A17 2.06274 0.00000 0.00000 0.00007 0.00007 2.06281 A18 1.67959 0.00000 0.00000 -0.00008 -0.00008 1.67951 A19 1.86655 0.00000 0.00000 -0.00021 -0.00021 1.86634 A20 1.90949 0.00000 0.00000 0.00045 0.00045 1.90993 A21 2.13731 0.00000 0.00000 0.00044 0.00044 2.13775 A22 1.51499 0.00000 0.00000 0.00058 0.00058 1.51558 A23 1.90920 0.00000 0.00000 0.00030 0.00030 1.90950 A24 1.51471 0.00000 0.00000 0.00033 0.00033 1.51504 A25 0.93498 0.00000 0.00000 -0.00005 -0.00005 0.93493 A26 1.03780 0.00000 0.00000 -0.00011 -0.00011 1.03769 A27 0.77057 -0.00001 0.00000 -0.00026 -0.00026 0.77031 A28 0.77051 0.00000 0.00000 -0.00006 -0.00006 0.77046 A29 1.03791 -0.00001 0.00000 -0.00034 -0.00034 1.03757 A30 0.95688 -0.00001 0.00000 -0.00036 -0.00036 0.95652 A31 2.07702 0.00000 0.00000 -0.00017 -0.00017 2.07685 A32 2.07497 -0.00001 0.00000 -0.00030 -0.00030 2.07467 A33 2.22218 0.00000 0.00000 0.00034 0.00034 2.22252 A34 1.98644 0.00001 0.00000 0.00014 0.00014 1.98658 A35 2.28750 0.00000 0.00000 0.00010 0.00010 2.28760 A36 1.52004 0.00000 0.00000 0.00008 0.00008 1.52012 A37 1.49251 0.00001 0.00000 0.00019 0.00019 1.49270 A38 1.43535 0.00001 0.00000 0.00023 0.00023 1.43557 A39 2.14093 0.00000 0.00000 0.00010 0.00010 2.14103 A40 0.85153 0.00000 0.00000 0.00016 0.00016 0.85169 A41 0.85949 -0.00001 0.00000 -0.00024 -0.00024 0.85925 A42 0.76082 0.00000 0.00000 -0.00003 -0.00003 0.76079 A43 0.85175 -0.00001 0.00000 -0.00013 -0.00013 0.85162 A44 0.85946 -0.00001 0.00000 -0.00021 -0.00021 0.85925 A45 2.28820 -0.00001 0.00000 -0.00065 -0.00065 2.28754 A46 0.76084 0.00000 0.00000 -0.00003 -0.00003 0.76081 A47 2.22265 -0.00001 0.00000 -0.00021 -0.00021 2.22244 A48 1.52050 -0.00001 0.00000 -0.00041 -0.00041 1.52009 A49 1.43474 0.00002 0.00000 0.00078 0.00078 1.43552 A50 1.49315 0.00000 0.00000 -0.00045 -0.00045 1.49270 A51 2.14025 0.00001 0.00000 0.00075 0.00075 2.14100 A52 2.07671 0.00001 0.00000 0.00036 0.00036 2.07707 A53 2.07513 -0.00002 0.00000 -0.00053 -0.00053 2.07461 A54 1.98637 0.00001 0.00000 0.00013 0.00013 1.98650 A55 0.93491 0.00000 0.00000 0.00002 0.00002 0.93493 A56 1.03767 -0.00001 0.00000 -0.00008 -0.00008 1.03759 A57 1.67934 0.00001 0.00000 0.00022 0.00022 1.67956 A58 1.90987 -0.00001 0.00000 -0.00040 -0.00040 1.90947 A59 0.77031 0.00001 0.00000 0.00021 0.00021 0.77052 A60 0.77043 -0.00001 0.00000 -0.00010 -0.00010 0.77033 A61 2.13810 0.00000 0.00000 -0.00038 -0.00038 2.13773 A62 1.03744 0.00000 0.00000 0.00039 0.00039 1.03783 A63 0.95640 0.00000 0.00000 0.00032 0.00032 0.95672 A64 1.86600 0.00001 0.00000 0.00054 0.00054 1.86653 A65 1.51545 -0.00001 0.00000 -0.00042 -0.00042 1.51504 A66 1.67919 0.00000 0.00000 0.00015 0.00015 1.67935 A67 1.91011 0.00000 0.00000 -0.00018 -0.00018 1.90993 A68 1.86629 -0.00001 0.00000 0.00010 0.00010 1.86639 A69 1.51574 0.00000 0.00000 -0.00018 -0.00018 1.51556 A70 2.10303 0.00001 0.00000 0.00021 0.00021 2.10325 A71 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A72 2.06294 -0.00001 0.00000 -0.00021 -0.00021 2.06273 A73 0.85206 0.00000 0.00000 -0.00051 -0.00051 0.85155 A74 0.85925 0.00001 0.00000 0.00020 0.00020 0.85945 A75 2.28749 0.00001 0.00000 0.00025 0.00025 2.28774 A76 0.76100 0.00000 0.00000 -0.00030 -0.00030 0.76070 A77 2.22272 0.00000 0.00000 -0.00062 -0.00062 2.22210 A78 1.51919 0.00001 0.00000 0.00072 0.00072 1.51990 A79 1.43555 0.00000 0.00000 0.00032 0.00032 1.43587 A80 1.49307 0.00000 0.00000 -0.00005 -0.00005 1.49302 A81 2.14072 0.00000 0.00000 0.00032 0.00032 2.14105 A82 2.07716 0.00000 0.00000 -0.00012 -0.00012 2.07705 A83 2.07481 0.00000 0.00000 -0.00009 -0.00009 2.07472 A84 1.98651 0.00000 0.00000 0.00000 0.00000 1.98652 D1 -3.10179 -0.00002 0.00000 -0.00134 -0.00134 -3.10313 D2 -0.31513 -0.00002 0.00000 -0.00079 -0.00079 -0.31592 D3 -2.33881 -0.00001 0.00000 -0.00142 -0.00142 -2.34023 D4 -1.98325 -0.00002 0.00000 -0.00140 -0.00140 -1.98465 D5 0.62561 -0.00001 0.00000 -0.00099 -0.00099 0.62463 D6 -2.87091 0.00000 0.00000 -0.00044 -0.00044 -2.87135 D7 1.38859 0.00000 0.00000 -0.00107 -0.00107 1.38752 D8 1.74415 0.00000 0.00000 -0.00104 -0.00104 1.74311 D9 -1.17536 0.00000 0.00000 0.00028 0.00028 -1.17507 D10 1.61130 0.00000 0.00000 0.00083 0.00083 1.61214 D11 -0.41238 0.00000 0.00000 0.00020 0.00020 -0.41218 D12 -0.05682 0.00000 0.00000 0.00023 0.00023 -0.05659 D13 2.55029 -0.00001 0.00000 -0.00081 -0.00081 2.54948 D14 3.00909 -0.00001 0.00000 -0.00078 -0.00078 3.00831 D15 2.15636 -0.00001 0.00000 -0.00073 -0.00073 2.15563 D16 -1.98282 -0.00001 0.00000 -0.00077 -0.00077 -1.98358 D17 3.09895 0.00000 0.00000 -0.00014 -0.00014 3.09881 D18 -2.72543 0.00000 0.00000 -0.00011 -0.00011 -2.72555 D19 2.70503 0.00000 0.00000 -0.00006 -0.00006 2.70497 D20 -1.43415 0.00000 0.00000 -0.00009 -0.00009 -1.43425 D21 2.07055 0.00000 0.00000 -0.00006 -0.00006 2.07049 D22 2.52935 0.00000 0.00000 -0.00003 -0.00003 2.52932 D23 1.67662 0.00000 0.00000 0.00003 0.00003 1.67665 D24 -2.46256 0.00000 0.00000 -0.00001 -0.00001 -2.46256 D25 3.10232 0.00000 0.00000 0.00014 0.00014 3.10246 D26 -0.62524 0.00000 0.00000 -0.00042 -0.00042 -0.62566 D27 1.17424 0.00001 0.00000 -0.00011 -0.00011 1.17413 D28 0.31563 0.00000 0.00000 -0.00036 -0.00036 0.31527 D29 2.87126 -0.00001 0.00000 -0.00092 -0.00092 2.87034 D30 -1.61244 0.00000 0.00000 -0.00061 -0.00061 -1.61305 D31 2.33916 0.00000 0.00000 -0.00003 -0.00003 2.33913 D32 -1.38840 0.00000 0.00000 -0.00059 -0.00059 -1.38899 D33 0.41108 0.00000 0.00000 -0.00028 -0.00028 0.41080 D34 1.98337 0.00000 0.00000 -0.00006 -0.00006 1.98331 D35 -1.74419 -0.00001 0.00000 -0.00062 -0.00062 -1.74480 D36 0.05530 0.00000 0.00000 -0.00031 -0.00031 0.05499 D37 -2.70511 0.00000 0.00000 -0.00026 -0.00026 -2.70537 D38 -1.67680 0.00001 0.00000 -0.00013 -0.00013 -1.67693 D39 -2.15493 -0.00001 0.00000 -0.00003 -0.00003 -2.15496 D40 1.43420 0.00000 0.00000 -0.00035 -0.00035 1.43385 D41 2.46251 0.00000 0.00000 -0.00022 -0.00022 2.46229 D42 1.98438 -0.00001 0.00000 -0.00012 -0.00012 1.98426 D43 -3.09977 0.00000 0.00000 -0.00029 -0.00029 -3.10006 D44 -2.07146 0.00001 0.00000 -0.00017 -0.00017 -2.07163 D45 -2.54959 -0.00001 0.00000 -0.00006 -0.00006 -2.54965 D46 2.72450 -0.00001 0.00000 -0.00030 -0.00030 2.72420 D47 -2.53037 0.00000 0.00000 -0.00017 -0.00017 -2.53055 D48 -3.00850 -0.00001 0.00000 -0.00007 -0.00007 -3.00857 D49 -2.41988 0.00001 0.00000 0.00056 0.00056 -2.41932 D50 2.41954 0.00001 0.00000 0.00012 0.00012 2.41966 D51 -3.14128 0.00000 0.00000 0.00032 0.00032 -3.14096 D52 3.14074 0.00001 0.00000 0.00061 0.00061 3.14135 D53 1.69697 0.00002 0.00000 0.00018 0.00018 1.69715 D54 2.41934 0.00001 0.00000 0.00038 0.00038 2.41972 D55 -1.69817 0.00001 0.00000 0.00030 0.00030 -1.69787 D56 3.14125 0.00001 0.00000 -0.00014 -0.00014 3.14111 D57 -2.41957 0.00000 0.00000 0.00006 0.00006 -2.41951 D58 2.70492 0.00000 0.00000 0.00013 0.00013 2.70505 D59 1.67643 0.00001 0.00000 0.00041 0.00041 1.67684 D60 2.15602 0.00000 0.00000 0.00005 0.00005 2.15607 D61 -1.43446 0.00000 0.00000 0.00027 0.00027 -1.43419 D62 -2.46295 0.00001 0.00000 0.00055 0.00055 -2.46240 D63 -1.98336 0.00000 0.00000 0.00020 0.00020 -1.98317 D64 3.09896 0.00000 0.00000 -0.00008 -0.00008 3.09888 D65 2.07046 0.00001 0.00000 0.00020 0.00020 2.07066 D66 2.55005 0.00000 0.00000 -0.00015 -0.00015 2.54990 D67 -2.72539 0.00000 0.00000 -0.00008 -0.00008 -2.72548 D68 2.52930 0.00001 0.00000 0.00020 0.00020 2.52949 D69 3.00889 0.00000 0.00000 -0.00016 -0.00016 3.00873 D70 0.90246 0.00000 0.00000 0.00013 0.00013 0.90259 D71 -0.90202 -0.00001 0.00000 -0.00081 -0.00081 -0.90283 D72 -2.54964 -0.00001 0.00000 0.00023 0.00023 -2.54941 D73 -3.00863 0.00000 0.00000 0.00040 0.00040 -3.00822 D74 -2.15510 -0.00001 0.00000 0.00037 0.00037 -2.15472 D75 1.98393 0.00000 0.00000 0.00060 0.00060 1.98453 D76 -3.09975 0.00000 0.00000 -0.00023 -0.00023 -3.09998 D77 2.72445 0.00000 0.00000 -0.00006 -0.00006 2.72439 D78 -2.70520 0.00000 0.00000 -0.00009 -0.00009 -2.70529 D79 1.43382 0.00000 0.00000 0.00014 0.00014 1.43396 D80 -2.07137 0.00000 0.00000 -0.00023 -0.00023 -2.07160 D81 -2.53036 0.00000 0.00000 -0.00006 -0.00006 -2.53041 D82 -1.67683 0.00000 0.00000 -0.00009 -0.00009 -1.67691 D83 2.46220 0.00000 0.00000 0.00014 0.00014 2.46234 D84 2.02874 0.00002 0.00000 0.00017 0.00017 2.02891 D85 -2.02896 0.00000 0.00000 0.00017 0.00017 -2.02879 D86 0.41102 -0.00001 0.00000 -0.00033 -0.00033 0.41069 D87 0.05517 -0.00001 0.00000 -0.00019 -0.00019 0.05498 D88 1.17397 -0.00001 0.00000 -0.00004 -0.00004 1.17394 D89 -1.61317 -0.00001 0.00000 0.00001 0.00001 -1.61317 D90 2.33989 -0.00001 0.00000 -0.00078 -0.00078 2.33911 D91 1.98404 -0.00001 0.00000 -0.00064 -0.00064 1.98341 D92 3.10285 -0.00001 0.00000 -0.00049 -0.00049 3.10236 D93 0.31570 -0.00001 0.00000 -0.00044 -0.00044 0.31526 D94 -1.38808 -0.00001 0.00000 -0.00082 -0.00082 -1.38890 D95 -1.74393 -0.00001 0.00000 -0.00068 -0.00068 -1.74461 D96 -0.62513 -0.00001 0.00000 -0.00053 -0.00053 -0.62566 D97 2.87091 -0.00001 0.00000 -0.00049 -0.00049 2.87043 D98 -0.41224 0.00001 0.00000 0.00015 0.00015 -0.41209 D99 -2.33964 0.00000 0.00000 -0.00028 -0.00028 -2.33992 D100 1.38780 0.00000 0.00000 0.00008 0.00008 1.38788 D101 -0.05670 0.00001 0.00000 0.00018 0.00018 -0.05652 D102 -1.98410 0.00000 0.00000 -0.00025 -0.00025 -1.98435 D103 1.74334 0.00001 0.00000 0.00011 0.00011 1.74345 D104 -1.17493 0.00000 0.00000 -0.00005 -0.00005 -1.17498 D105 -3.10233 -0.00001 0.00000 -0.00048 -0.00048 -3.10281 D106 0.62511 0.00000 0.00000 -0.00012 -0.00012 0.62499 D107 1.61219 0.00000 0.00000 -0.00005 -0.00005 1.61214 D108 -0.31521 -0.00001 0.00000 -0.00048 -0.00048 -0.31569 D109 -2.87096 0.00000 0.00000 -0.00012 -0.00012 -2.87108 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003426 0.001800 NO RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-3.601356D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.881189 0.251223 1.331831 2 6 0 -0.357941 -0.374497 1.387541 3 1 0 1.698736 -0.159661 1.898051 4 1 0 0.918904 1.319757 1.228376 5 6 0 -1.423277 0.102046 0.633836 6 1 0 -0.398949 -1.390083 1.740202 7 1 0 -2.362002 -0.422776 0.667472 8 1 0 -1.523601 1.161834 0.489670 9 6 0 -0.825797 -0.327320 -1.247727 10 6 0 0.413598 0.297876 -1.303389 11 1 0 -1.643566 0.084063 -1.813195 12 1 0 -0.863432 -1.396000 -1.145310 13 6 0 1.478672 -0.179247 -0.549688 14 1 0 0.455149 1.313500 -1.655858 15 1 0 2.417833 0.344807 -0.583354 16 1 0 1.578186 -1.239071 -0.405062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389270 0.000000 3 H 1.076017 2.129952 0.000000 4 H 1.074193 2.127478 1.801466 0.000000 5 C 2.412471 1.389282 3.378416 2.705939 0.000000 6 H 2.121180 1.075857 2.437035 3.056458 2.121260 7 H 3.378452 2.130045 4.251253 3.757044 1.075999 8 H 2.705820 2.127263 3.756773 2.556649 1.074244 9 C 3.146845 2.676892 4.036991 3.447887 2.020301 10 C 2.676790 2.878968 3.479962 2.776582 2.676807 11 H 4.036523 3.479630 5.000373 4.164654 2.456993 12 H 3.448662 2.777467 4.165967 4.023237 2.392264 13 C 2.020496 2.676589 2.457689 2.392042 3.146612 14 H 3.199411 3.573895 4.043139 2.921286 3.199813 15 H 2.457228 3.479475 2.632291 2.545522 4.036658 16 H 2.392400 2.776599 2.546367 3.106504 3.447707 6 7 8 9 10 6 H 0.000000 7 H 2.437214 0.000000 8 H 3.056298 1.801533 0.000000 9 C 3.199904 2.457036 2.392291 0.000000 10 C 3.573917 3.479595 2.777448 1.389268 0.000000 11 H 4.043366 2.631871 2.545421 1.075982 2.130150 12 H 2.922663 2.545399 3.106686 1.074235 2.127206 13 C 3.199247 4.036281 3.448537 2.412418 1.389278 14 H 4.424033 4.043372 2.922626 2.121246 1.075850 15 H 4.042650 5.000057 4.165791 3.378502 2.130167 16 H 2.921305 4.164342 4.023179 2.705644 2.127313 11 12 13 14 15 11 H 0.000000 12 H 1.801462 0.000000 13 C 3.378484 2.705680 0.000000 14 H 2.437391 3.056256 2.121203 0.000000 15 H 4.251524 3.756714 1.076005 2.437367 0.000000 16 H 3.756755 2.556187 1.074266 3.056357 1.801517 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 -0.978544 1.205027 -0.257009 2 6 0 -1.412439 -0.001630 0.277579 3 1 0 -1.304077 2.124081 0.198163 4 1 0 -0.823887 1.277157 -1.317560 5 6 0 -0.975516 -1.207441 -0.256483 6 1 0 -1.804389 -0.001840 1.279499 7 1 0 -1.298150 -2.127167 0.199352 8 1 0 -0.821722 -1.279490 -1.317217 9 6 0 0.978586 -1.205085 0.256445 10 6 0 1.412489 0.001807 -0.277603 11 1 0 1.303359 -2.124103 -0.199258 12 1 0 0.824940 -1.277447 1.317170 13 6 0 0.975471 1.207332 0.257018 14 1 0 1.804412 0.002594 -1.279526 15 1 0 1.298227 2.127418 -0.198018 16 1 0 0.821004 1.278737 1.317720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905239 4.0338021 2.4715832 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 231.7582953184 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) = -231.619322384 A.U. after 10 cycles Convg = 0.3006D-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 -0.000026950 -0.000068953 0.000039336 2 6 0.000019828 0.000015470 0.000005577 3 1 0.000022465 0.000010181 -0.000048691 4 1 -0.000028927 0.000030713 0.000014638 5 6 -0.000000534 -0.000002944 -0.000005241 6 1 0.000000025 0.000003950 -0.000001741 7 1 -0.000007318 0.000017570 -0.000004565 8 1 -0.000001243 -0.000004438 -0.000021567 9 6 -0.000001610 -0.000027082 0.000029181 10 6 0.000048899 0.000042897 0.000013615 11 1 -0.000001240 0.000000271 -0.000012187 12 1 -0.000014367 -0.000007416 0.000019412 13 6 0.000003957 -0.000031554 -0.000044175 14 1 -0.000004223 0.000005612 0.000004944 15 1 -0.000009279 -0.000003955 0.000005859 16 1 0.000000518 0.000019678 0.000005603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068953 RMS 0.000022348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017263 RMS 0.000005197 Search for a saddle point. Step number 10 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 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02398 0.00217 0.00539 0.00657 0.00681 Eigenvalues --- 0.00801 0.00854 0.00897 0.01052 0.01113 Eigenvalues --- 0.01149 0.01193 0.01229 0.01305 0.01467 Eigenvalues --- 0.01574 0.01670 0.01839 0.01977 0.02186 Eigenvalues --- 0.03126 0.03301 0.03645 0.04341 0.05663 Eigenvalues --- 0.05822 0.06290 0.07597 0.16875 0.22531 Eigenvalues --- 0.24103 0.26286 0.27154 0.27452 0.28089 Eigenvalues --- 0.29134 0.31798 0.31914 0.31953 0.33449 Eigenvalues --- 0.40415 0.40456 Eigenvectors required to have negative eigenvalues: R20 R5 R15 R6 R24 1 0.31482 -0.30407 -0.22133 -0.20447 0.19388 R22 R7 R25 R23 R17 1 0.18934 -0.15584 0.13620 0.13529 -0.12870 RFO step: Lambda0=1.504693535D-08 Lambda=-1.97695327D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022187 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62534 -0.00002 0.00000 0.00001 0.00001 2.62535 R2 2.03338 -0.00001 0.00000 -0.00005 -0.00005 2.03333 R3 2.02993 0.00002 0.00000 0.00010 0.00010 2.03003 R4 5.05840 -0.00001 0.00000 -0.00015 -0.00015 5.05824 R5 3.81818 0.00001 0.00000 -0.00009 -0.00009 3.81809 R6 4.64349 0.00000 0.00000 -0.00005 -0.00005 4.64344 R7 4.52098 0.00000 0.00000 -0.00021 -0.00021 4.52077 R8 2.62536 0.00001 0.00000 -0.00003 -0.00003 2.62533 R9 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R10 5.05859 0.00000 0.00000 -0.00019 -0.00019 5.05840 R11 5.44046 0.00000 0.00000 0.00009 0.00009 5.44055 R12 5.24865 0.00000 0.00000 -0.00097 -0.00097 5.24768 R13 5.05802 0.00000 0.00000 0.00030 0.00030 5.05832 R14 5.24701 0.00000 0.00000 0.00035 0.00035 5.24736 R15 4.64436 -0.00001 0.00000 -0.00107 -0.00107 4.64329 R16 5.24698 -0.00001 0.00000 0.00039 0.00039 5.24737 R17 4.52030 0.00002 0.00000 0.00056 0.00056 4.52087 R18 2.03334 0.00000 0.00000 -0.00002 -0.00002 2.03333 R19 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R20 3.81782 -0.00001 0.00000 0.00029 0.00029 3.81811 R21 5.05843 0.00001 0.00000 0.00001 0.00001 5.05844 R22 4.64304 0.00000 0.00000 0.00025 0.00025 4.64329 R23 4.52072 0.00000 0.00000 0.00002 0.00002 4.52074 R24 4.64312 0.00000 0.00000 0.00021 0.00021 4.64333 R25 4.52078 -0.00001 0.00000 -0.00003 -0.00003 4.52074 R26 5.24862 0.00000 0.00000 -0.00086 -0.00086 5.24776 R27 2.62534 0.00002 0.00000 0.00000 0.00000 2.62534 R28 2.03331 0.00001 0.00000 0.00001 0.00001 2.03332 R29 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 R30 2.62536 -0.00002 0.00000 -0.00003 -0.00003 2.62532 R31 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R32 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R33 2.03007 -0.00001 0.00000 -0.00005 -0.00005 2.03002 A1 2.07669 0.00001 0.00000 0.00042 0.00042 2.07711 A2 2.07510 -0.00001 0.00000 -0.00041 -0.00041 2.07469 A3 2.22205 0.00000 0.00000 0.00019 0.00019 2.22223 A4 1.98652 0.00000 0.00000 0.00000 0.00000 1.98652 A5 2.28819 -0.00001 0.00000 -0.00057 -0.00057 2.28762 A6 1.52032 -0.00001 0.00000 -0.00060 -0.00060 1.51972 A7 1.49353 -0.00001 0.00000 -0.00050 -0.00050 1.49304 A8 1.43548 0.00001 0.00000 0.00037 0.00037 1.43585 A9 2.14064 0.00000 0.00000 0.00037 0.00037 2.14100 A10 0.85167 -0.00001 0.00000 0.00002 0.00002 0.85169 A11 0.85928 0.00000 0.00000 0.00002 0.00002 0.85930 A12 0.76075 0.00000 0.00000 0.00000 0.00000 0.76075 A13 2.10332 0.00000 0.00000 -0.00020 -0.00020 2.10312 A14 2.06270 0.00000 0.00000 0.00014 0.00014 2.06284 A15 1.67948 0.00000 0.00000 -0.00009 -0.00009 1.67939 A16 1.86649 0.00000 0.00000 -0.00011 -0.00011 1.86638 A17 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A18 1.67951 0.00000 0.00000 -0.00004 -0.00004 1.67947 A19 1.86634 0.00000 0.00000 0.00006 0.00006 1.86640 A20 1.90993 0.00000 0.00000 -0.00030 -0.00030 1.90964 A21 2.13775 0.00000 0.00000 -0.00012 -0.00012 2.13763 A22 1.51558 0.00000 0.00000 -0.00036 -0.00036 1.51522 A23 1.90950 0.00000 0.00000 0.00003 0.00003 1.90953 A24 1.51504 0.00000 0.00000 0.00006 0.00006 1.51510 A25 0.93493 0.00000 0.00000 -0.00005 -0.00005 0.93488 A26 1.03769 0.00000 0.00000 -0.00009 -0.00009 1.03760 A27 0.77031 0.00001 0.00000 0.00009 0.00009 0.77039 A28 0.77046 0.00000 0.00000 -0.00005 -0.00005 0.77041 A29 1.03757 0.00000 0.00000 0.00001 0.00001 1.03758 A30 0.95652 0.00000 0.00000 -0.00005 -0.00005 0.95648 A31 2.07685 0.00000 0.00000 0.00022 0.00022 2.07707 A32 2.07467 0.00000 0.00000 0.00008 0.00008 2.07474 A33 2.22252 0.00000 0.00000 -0.00023 -0.00023 2.22229 A34 1.98658 -0.00001 0.00000 -0.00007 -0.00007 1.98651 A35 2.28760 0.00000 0.00000 0.00000 0.00000 2.28760 A36 1.52012 0.00000 0.00000 -0.00029 -0.00029 1.51983 A37 1.49270 0.00000 0.00000 0.00023 0.00023 1.49293 A38 1.43557 0.00000 0.00000 0.00009 0.00009 1.43566 A39 2.14103 0.00000 0.00000 -0.00012 -0.00012 2.14091 A40 0.85169 0.00000 0.00000 0.00000 0.00000 0.85169 A41 0.85925 0.00001 0.00000 0.00003 0.00003 0.85928 A42 0.76079 0.00000 0.00000 -0.00002 -0.00002 0.76076 A43 0.85162 0.00000 0.00000 0.00006 0.00006 0.85168 A44 0.85925 0.00000 0.00000 0.00004 0.00004 0.85929 A45 2.28754 0.00000 0.00000 0.00005 0.00005 2.28759 A46 0.76081 0.00000 0.00000 -0.00004 -0.00004 0.76077 A47 2.22244 0.00000 0.00000 -0.00013 -0.00013 2.22230 A48 1.52009 0.00000 0.00000 -0.00027 -0.00027 1.51981 A49 1.43552 0.00000 0.00000 0.00013 0.00013 1.43565 A50 1.49270 0.00000 0.00000 0.00022 0.00022 1.49292 A51 2.14100 0.00000 0.00000 -0.00009 -0.00009 2.14091 A52 2.07707 0.00000 0.00000 0.00006 0.00006 2.07712 A53 2.07461 0.00001 0.00000 0.00010 0.00010 2.07471 A54 1.98650 0.00000 0.00000 0.00000 0.00000 1.98650 A55 0.93493 0.00000 0.00000 -0.00005 -0.00005 0.93489 A56 1.03759 0.00000 0.00000 0.00000 0.00000 1.03759 A57 1.67956 -0.00001 0.00000 -0.00011 -0.00011 1.67946 A58 1.90947 0.00000 0.00000 0.00009 0.00009 1.90956 A59 0.77052 0.00000 0.00000 -0.00011 -0.00011 0.77041 A60 0.77033 0.00000 0.00000 0.00006 0.00006 0.77039 A61 2.13773 0.00000 0.00000 -0.00006 -0.00006 2.13767 A62 1.03783 0.00000 0.00000 -0.00025 -0.00025 1.03759 A63 0.95672 0.00000 0.00000 -0.00025 -0.00025 0.95647 A64 1.86653 -0.00001 0.00000 -0.00016 -0.00016 1.86637 A65 1.51504 0.00000 0.00000 0.00009 0.00009 1.51513 A66 1.67935 0.00000 0.00000 0.00008 0.00008 1.67942 A67 1.90993 0.00000 0.00000 -0.00025 -0.00025 1.90967 A68 1.86639 0.00001 0.00000 0.00003 0.00003 1.86642 A69 1.51556 0.00000 0.00000 -0.00029 -0.00029 1.51527 A70 2.10325 0.00000 0.00000 -0.00011 -0.00011 2.10314 A71 2.06282 0.00000 0.00000 0.00003 0.00003 2.06284 A72 2.06273 0.00000 0.00000 0.00009 0.00009 2.06283 A73 0.85155 0.00000 0.00000 0.00015 0.00015 0.85170 A74 0.85945 -0.00001 0.00000 -0.00017 -0.00017 0.85928 A75 2.28774 0.00000 0.00000 -0.00003 -0.00003 2.28771 A76 0.76070 0.00000 0.00000 0.00007 0.00007 0.76076 A77 2.22210 0.00000 0.00000 0.00012 0.00012 2.22223 A78 1.51990 0.00000 0.00000 -0.00011 -0.00011 1.51979 A79 1.43587 0.00000 0.00000 -0.00009 -0.00009 1.43579 A80 1.49302 0.00000 0.00000 0.00011 0.00011 1.49313 A81 2.14105 0.00000 0.00000 -0.00011 -0.00011 2.14094 A82 2.07705 0.00000 0.00000 0.00005 0.00005 2.07709 A83 2.07472 0.00000 0.00000 0.00000 0.00000 2.07472 A84 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98650 D1 -3.10313 0.00001 0.00000 0.00038 0.00038 -3.10274 D2 -0.31592 0.00001 0.00000 0.00026 0.00026 -0.31566 D3 -2.34023 0.00001 0.00000 0.00062 0.00062 -2.33961 D4 -1.98465 0.00001 0.00000 0.00070 0.00070 -1.98395 D5 0.62463 0.00000 0.00000 0.00036 0.00036 0.62499 D6 -2.87135 0.00000 0.00000 0.00024 0.00024 -2.87111 D7 1.38752 0.00000 0.00000 0.00060 0.00060 1.38813 D8 1.74311 0.00001 0.00000 0.00068 0.00068 1.74379 D9 -1.17507 0.00001 0.00000 0.00005 0.00005 -1.17502 D10 1.61214 0.00000 0.00000 -0.00007 -0.00007 1.61207 D11 -0.41218 0.00001 0.00000 0.00029 0.00029 -0.41189 D12 -0.05659 0.00001 0.00000 0.00037 0.00037 -0.05623 D13 2.54948 0.00001 0.00000 0.00051 0.00051 2.54999 D14 3.00831 0.00001 0.00000 0.00056 0.00056 3.00887 D15 2.15563 0.00001 0.00000 0.00011 0.00011 2.15575 D16 -1.98358 0.00001 0.00000 0.00012 0.00012 -1.98346 D17 3.09881 0.00000 0.00000 0.00031 0.00031 3.09912 D18 -2.72555 0.00000 0.00000 0.00036 0.00036 -2.72519 D19 2.70497 0.00000 0.00000 -0.00009 -0.00009 2.70488 D20 -1.43425 0.00000 0.00000 -0.00008 -0.00008 -1.43433 D21 2.07049 0.00000 0.00000 0.00032 0.00032 2.07081 D22 2.52932 0.00000 0.00000 0.00037 0.00037 2.52970 D23 1.67665 0.00000 0.00000 -0.00008 -0.00008 1.67657 D24 -2.46256 0.00000 0.00000 -0.00007 -0.00007 -2.46263 D25 3.10246 0.00000 0.00000 0.00017 0.00017 3.10263 D26 -0.62566 0.00000 0.00000 0.00057 0.00057 -0.62509 D27 1.17413 0.00000 0.00000 0.00059 0.00059 1.17472 D28 0.31527 0.00000 0.00000 0.00027 0.00027 0.31554 D29 2.87034 0.00000 0.00000 0.00066 0.00066 2.87100 D30 -1.61305 0.00000 0.00000 0.00069 0.00069 -1.61236 D31 2.33913 0.00000 0.00000 0.00028 0.00028 2.33941 D32 -1.38899 0.00000 0.00000 0.00068 0.00068 -1.38831 D33 0.41080 0.00000 0.00000 0.00070 0.00070 0.41151 D34 1.98331 0.00000 0.00000 0.00038 0.00038 1.98369 D35 -1.74480 0.00001 0.00000 0.00078 0.00078 -1.74403 D36 0.05499 0.00000 0.00000 0.00080 0.00080 0.05579 D37 -2.70537 0.00000 0.00000 0.00039 0.00039 -2.70499 D38 -1.67693 0.00000 0.00000 0.00028 0.00028 -1.67665 D39 -2.15496 0.00000 0.00000 -0.00051 -0.00051 -2.15547 D40 1.43385 0.00000 0.00000 0.00038 0.00038 1.43423 D41 2.46229 0.00000 0.00000 0.00028 0.00028 2.46257 D42 1.98426 0.00000 0.00000 -0.00051 -0.00051 1.98375 D43 -3.10006 0.00000 0.00000 0.00062 0.00062 -3.09945 D44 -2.07163 0.00000 0.00000 0.00051 0.00051 -2.07111 D45 -2.54965 0.00000 0.00000 -0.00028 -0.00028 -2.54993 D46 2.72420 0.00001 0.00000 0.00063 0.00063 2.72483 D47 -2.53055 0.00000 0.00000 0.00052 0.00052 -2.53002 D48 -3.00857 0.00001 0.00000 -0.00027 -0.00027 -3.00884 D49 -2.41932 -0.00001 0.00000 -0.00036 -0.00036 -2.41968 D50 2.41966 0.00000 0.00000 0.00001 0.00001 2.41967 D51 -3.14096 0.00000 0.00000 -0.00049 -0.00049 -3.14144 D52 3.14135 -0.00001 0.00000 0.00010 0.00010 3.14145 D53 1.69715 -0.00001 0.00000 0.00047 0.00047 1.69761 D54 2.41972 0.00000 0.00000 -0.00003 -0.00003 2.41969 D55 -1.69787 -0.00001 0.00000 -0.00002 -0.00002 -1.69789 D56 3.14111 -0.00001 0.00000 0.00035 0.00035 3.14145 D57 -2.41951 0.00000 0.00000 -0.00015 -0.00015 -2.41966 D58 2.70505 0.00000 0.00000 -0.00017 -0.00017 2.70488 D59 1.67684 0.00000 0.00000 -0.00028 -0.00028 1.67656 D60 2.15607 0.00000 0.00000 -0.00034 -0.00034 2.15573 D61 -1.43419 0.00000 0.00000 -0.00016 -0.00016 -1.43435 D62 -2.46240 0.00000 0.00000 -0.00027 -0.00027 -2.46267 D63 -1.98317 0.00000 0.00000 -0.00033 -0.00033 -1.98350 D64 3.09888 0.00000 0.00000 0.00025 0.00025 3.09913 D65 2.07066 0.00000 0.00000 0.00014 0.00014 2.07080 D66 2.54990 0.00000 0.00000 0.00008 0.00008 2.54998 D67 -2.72548 0.00000 0.00000 0.00031 0.00031 -2.72516 D68 2.52949 0.00000 0.00000 0.00020 0.00020 2.52970 D69 3.00873 0.00000 0.00000 0.00014 0.00014 3.00887 D70 0.90259 0.00000 0.00000 0.00008 0.00008 0.90267 D71 -0.90283 0.00001 0.00000 0.00018 0.00018 -0.90265 D72 -2.54941 0.00000 0.00000 -0.00045 -0.00045 -2.54986 D73 -3.00822 0.00000 0.00000 -0.00056 -0.00056 -3.00878 D74 -2.15472 0.00000 0.00000 -0.00067 -0.00067 -2.15540 D75 1.98453 0.00000 0.00000 -0.00072 -0.00072 1.98380 D76 -3.09998 0.00001 0.00000 0.00056 0.00056 -3.09942 D77 2.72439 0.00000 0.00000 0.00045 0.00045 2.72484 D78 -2.70529 0.00001 0.00000 0.00033 0.00033 -2.70496 D79 1.43396 0.00000 0.00000 0.00028 0.00028 1.43424 D80 -2.07160 0.00000 0.00000 0.00051 0.00051 -2.07109 D81 -2.53041 0.00000 0.00000 0.00040 0.00040 -2.53001 D82 -1.67691 0.00000 0.00000 0.00029 0.00029 -1.67663 D83 2.46234 0.00000 0.00000 0.00024 0.00024 2.46257 D84 2.02891 -0.00001 0.00000 0.00041 0.00041 2.02932 D85 -2.02879 0.00000 0.00000 -0.00051 -0.00051 -2.02930 D86 0.41069 0.00001 0.00000 0.00079 0.00079 0.41148 D87 0.05498 0.00000 0.00000 0.00077 0.00077 0.05575 D88 1.17394 0.00001 0.00000 0.00078 0.00078 1.17471 D89 -1.61317 0.00001 0.00000 0.00074 0.00074 -1.61243 D90 2.33911 0.00000 0.00000 0.00031 0.00031 2.33942 D91 1.98341 0.00000 0.00000 0.00029 0.00029 1.98370 D92 3.10236 0.00001 0.00000 0.00030 0.00030 3.10266 D93 0.31526 0.00000 0.00000 0.00026 0.00026 0.31552 D94 -1.38890 0.00000 0.00000 0.00059 0.00059 -1.38830 D95 -1.74461 0.00000 0.00000 0.00057 0.00057 -1.74403 D96 -0.62566 0.00001 0.00000 0.00059 0.00059 -0.62507 D97 2.87043 0.00001 0.00000 0.00054 0.00054 2.87097 D98 -0.41209 0.00000 0.00000 0.00022 0.00022 -0.41188 D99 -2.33992 0.00000 0.00000 0.00023 0.00023 -2.33969 D100 1.38788 0.00000 0.00000 0.00018 0.00018 1.38806 D101 -0.05652 0.00000 0.00000 0.00030 0.00030 -0.05623 D102 -1.98435 0.00000 0.00000 0.00031 0.00031 -1.98404 D103 1.74345 0.00000 0.00000 0.00026 0.00026 1.74371 D104 -1.17498 0.00000 0.00000 -0.00003 -0.00003 -1.17501 D105 -3.10281 0.00000 0.00000 -0.00001 -0.00001 -3.10282 D106 0.62499 0.00000 0.00000 -0.00006 -0.00006 0.62493 D107 1.61214 0.00000 0.00000 0.00000 0.00000 1.61214 D108 -0.31569 0.00000 0.00000 0.00002 0.00002 -0.31567 D109 -2.87108 0.00000 0.00000 -0.00004 -0.00004 -2.87111 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001311 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-9.132544D-08 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) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6768 -DE/DX = 0.0 ! ! R5 R(1,13) 2.0205 -DE/DX = 0.0 ! ! R6 R(1,15) 2.4572 -DE/DX = 0.0 ! ! R7 R(1,16) 2.3924 -DE/DX = 0.0 ! ! R8 R(2,5) 1.3893 -DE/DX = 0.0 ! ! R9 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6769 -DE/DX = 0.0 ! ! R11 R(2,10) 2.879 -DE/DX = 0.0 ! ! R12 R(2,12) 2.7775 -DE/DX = 0.0 ! ! R13 R(2,13) 2.6766 -DE/DX = 0.0 ! ! R14 R(2,16) 2.7766 -DE/DX = 0.0 ! ! R15 R(3,13) 2.4577 -DE/DX = 0.0 ! ! R16 R(4,10) 2.7766 -DE/DX = 0.0 ! ! R17 R(4,13) 2.392 -DE/DX = 0.0 ! ! R18 R(5,7) 1.076 -DE/DX = 0.0 ! ! R19 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R20 R(5,9) 2.0203 -DE/DX = 0.0 ! ! R21 R(5,10) 2.6768 -DE/DX = 0.0 ! ! R22 R(5,11) 2.457 -DE/DX = 0.0 ! ! R23 R(5,12) 2.3923 -DE/DX = 0.0 ! ! R24 R(7,9) 2.457 -DE/DX = 0.0 ! ! R25 R(8,9) 2.3923 -DE/DX = 0.0 ! ! R26 R(8,10) 2.7774 -DE/DX = 0.0 ! ! R27 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R28 R(9,11) 1.076 -DE/DX = 0.0 ! ! R29 R(9,12) 1.0742 -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) 118.9857 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8945 -DE/DX = 0.0 ! ! A3 A(2,1,15) 127.3139 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.819 -DE/DX = 0.0 ! ! A5 A(3,1,10) 131.1037 -DE/DX = 0.0 ! ! A6 A(3,1,15) 87.1077 -DE/DX = 0.0 ! ! A7 A(3,1,16) 85.5731 -DE/DX = 0.0 ! ! A8 A(4,1,15) 82.2468 -DE/DX = 0.0 ! ! A9 A(4,1,16) 122.6494 -DE/DX = 0.0 ! ! A10 A(10,1,15) 48.797 -DE/DX = 0.0 ! ! A11 A(10,1,16) 49.2333 -DE/DX = 0.0 ! ! A12 A(15,1,16) 43.5877 -DE/DX = 0.0 ! ! A13 A(1,2,5) 120.5112 -DE/DX = 0.0 ! ! A14 A(1,2,6) 118.184 -DE/DX = 0.0 ! ! A15 A(1,2,9) 96.2273 -DE/DX = 0.0 ! ! A16 A(1,2,12) 106.9422 -DE/DX = 0.0 ! ! A17 A(5,2,6) 118.1904 -DE/DX = 0.0 ! ! A18 A(5,2,13) 96.2289 -DE/DX = 0.0 ! ! A19 A(5,2,16) 106.9335 -DE/DX = 0.0 ! ! A20 A(6,2,9) 109.4311 -DE/DX = 0.0 ! ! A21 A(6,2,10) 122.484 -DE/DX = 0.0 ! ! A22 A(6,2,12) 86.8362 -DE/DX = 0.0 ! ! A23 A(6,2,13) 109.4062 -DE/DX = 0.0 ! ! A24 A(6,2,16) 86.8054 -DE/DX = 0.0 ! ! A25 A(9,2,13) 53.5677 -DE/DX = 0.0 ! ! A26 A(9,2,16) 59.4551 -DE/DX = 0.0 ! ! A27 A(10,2,12) 44.1352 -DE/DX = 0.0 ! ! A28 A(10,2,16) 44.1439 -DE/DX = 0.0 ! ! A29 A(12,2,13) 59.4484 -DE/DX = 0.0 ! ! A30 A(12,2,16) 54.8048 -DE/DX = 0.0 ! ! A31 A(2,5,7) 118.9948 -DE/DX = 0.0 ! ! A32 A(2,5,8) 118.8696 -DE/DX = 0.0 ! ! A33 A(2,5,11) 127.3409 -DE/DX = 0.0 ! ! A34 A(7,5,8) 113.8228 -DE/DX = 0.0 ! ! A35 A(7,5,10) 131.0698 -DE/DX = 0.0 ! ! A36 A(7,5,11) 87.0964 -DE/DX = 0.0 ! ! A37 A(7,5,12) 85.5254 -DE/DX = 0.0 ! ! A38 A(8,5,11) 82.2523 -DE/DX = 0.0 ! ! A39 A(8,5,12) 122.6717 -DE/DX = 0.0 ! ! A40 A(10,5,11) 48.7982 -DE/DX = 0.0 ! ! A41 A(10,5,12) 49.2314 -DE/DX = 0.0 ! ! A42 A(11,5,12) 43.5898 -DE/DX = 0.0 ! ! A43 A(2,9,7) 48.7942 -DE/DX = 0.0 ! ! A44 A(2,9,8) 49.2315 -DE/DX = 0.0 ! ! A45 A(2,9,11) 131.0667 -DE/DX = 0.0 ! ! A46 A(7,9,8) 43.591 -DE/DX = 0.0 ! ! A47 A(7,9,10) 127.3362 -DE/DX = 0.0 ! ! A48 A(7,9,11) 87.0945 -DE/DX = 0.0 ! ! A49 A(7,9,12) 82.249 -DE/DX = 0.0 ! ! A50 A(8,9,11) 85.5256 -DE/DX = 0.0 ! ! A51 A(8,9,12) 122.6701 -DE/DX = 0.0 ! ! A52 A(10,9,11) 119.0071 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.8662 -DE/DX = 0.0 ! ! A54 A(11,9,12) 113.818 -DE/DX = 0.0 ! ! A55 A(1,10,5) 53.5677 -DE/DX = 0.0 ! ! A56 A(1,10,8) 59.4498 -DE/DX = 0.0 ! ! A57 A(1,10,9) 96.2319 -DE/DX = 0.0 ! ! A58 A(1,10,14) 109.4047 -DE/DX = 0.0 ! ! A59 A(2,10,4) 44.1476 -DE/DX = 0.0 ! ! A60 A(2,10,8) 44.1366 -DE/DX = 0.0 ! ! A61 A(2,10,14) 122.4826 -DE/DX = 0.0 ! ! A62 A(4,10,5) 59.4635 -DE/DX = 0.0 ! ! A63 A(4,10,8) 54.8159 -DE/DX = 0.0 ! ! A64 A(4,10,9) 106.9445 -DE/DX = 0.0 ! ! A65 A(4,10,14) 86.8053 -DE/DX = 0.0 ! ! A66 A(5,10,13) 96.2194 -DE/DX = 0.0 ! ! A67 A(5,10,14) 109.4307 -DE/DX = 0.0 ! ! A68 A(8,10,13) 106.9361 -DE/DX = 0.0 ! ! A69 A(8,10,14) 86.8353 -DE/DX = 0.0 ! ! A70 A(9,10,13) 120.5073 -DE/DX = 0.0 ! ! A71 A(9,10,14) 118.1907 -DE/DX = 0.0 ! ! A72 A(13,10,14) 118.186 -DE/DX = 0.0 ! ! A73 A(2,13,3) 48.7904 -DE/DX = 0.0 ! ! A74 A(2,13,4) 49.2428 -DE/DX = 0.0 ! ! A75 A(2,13,15) 131.0778 -DE/DX = 0.0 ! ! A76 A(3,13,4) 43.5847 -DE/DX = 0.0 ! ! A77 A(3,13,10) 127.317 -DE/DX = 0.0 ! ! A78 A(3,13,15) 87.0839 -DE/DX = 0.0 ! ! A79 A(3,13,16) 82.2694 -DE/DX = 0.0 ! ! A80 A(4,13,15) 85.5437 -DE/DX = 0.0 ! ! A81 A(4,13,16) 122.673 -DE/DX = 0.0 ! ! A82 A(10,13,15) 119.006 -DE/DX = 0.0 ! ! A83 A(10,13,16) 118.873 -DE/DX = 0.0 ! ! A84 A(15,13,16) 113.8189 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -177.7961 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -18.1008 -DE/DX = 0.0 ! ! D3 D(3,1,2,9) -134.0855 -DE/DX = 0.0 ! ! D4 D(3,1,2,12) -113.7119 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) 35.7885 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) -164.5162 -DE/DX = 0.0 ! ! D7 D(4,1,2,9) 79.4991 -DE/DX = 0.0 ! ! D8 D(4,1,2,12) 99.8727 -DE/DX = 0.0 ! ! D9 D(15,1,2,5) -67.3267 -DE/DX = 0.0 ! ! D10 D(15,1,2,6) 92.3686 -DE/DX = 0.0 ! ! D11 D(15,1,2,9) -23.6161 -DE/DX = 0.0 ! ! D12 D(15,1,2,12) -3.2425 -DE/DX = 0.0 ! ! D13 D(3,1,10,5) 146.0742 -DE/DX = 0.0 ! ! D14 D(3,1,10,8) 172.3632 -DE/DX = 0.0 ! ! D15 D(3,1,10,9) 123.5088 -DE/DX = 0.0 ! ! D16 D(3,1,10,14) -113.6508 -DE/DX = 0.0 ! ! D17 D(15,1,10,5) 177.5487 -DE/DX = 0.0 ! ! D18 D(15,1,10,8) -156.1623 -DE/DX = 0.0 ! ! D19 D(15,1,10,9) 154.9833 -DE/DX = 0.0 ! ! D20 D(15,1,10,14) -82.1763 -DE/DX = 0.0 ! ! D21 D(16,1,10,5) 118.6305 -DE/DX = 0.0 ! ! D22 D(16,1,10,8) 144.9195 -DE/DX = 0.0 ! ! D23 D(16,1,10,9) 96.0651 -DE/DX = 0.0 ! ! D24 D(16,1,10,14) -141.0945 -DE/DX = 0.0 ! ! D25 D(1,2,5,7) 177.7578 -DE/DX = 0.0 ! ! D26 D(1,2,5,8) -35.8476 -DE/DX = 0.0 ! ! D27 D(1,2,5,11) 67.2729 -DE/DX = 0.0 ! ! D28 D(6,2,5,7) 18.0637 -DE/DX = 0.0 ! ! D29 D(6,2,5,8) 164.4584 -DE/DX = 0.0 ! ! D30 D(6,2,5,11) -92.4211 -DE/DX = 0.0 ! ! D31 D(13,2,5,7) 134.0221 -DE/DX = 0.0 ! ! D32 D(13,2,5,8) -79.5832 -DE/DX = 0.0 ! ! D33 D(13,2,5,11) 23.5373 -DE/DX = 0.0 ! ! D34 D(16,2,5,7) 113.6355 -DE/DX = 0.0 ! ! D35 D(16,2,5,8) -99.9699 -DE/DX = 0.0 ! ! D36 D(16,2,5,11) 3.1507 -DE/DX = 0.0 ! ! D37 D(1,2,9,7) -155.0064 -DE/DX = 0.0 ! ! D38 D(1,2,9,8) -96.0813 -DE/DX = 0.0 ! ! D39 D(1,2,9,11) -123.4702 -DE/DX = 0.0 ! ! D40 D(6,2,9,7) 82.1535 -DE/DX = 0.0 ! ! D41 D(6,2,9,8) 141.0786 -DE/DX = 0.0 ! ! D42 D(6,2,9,11) 113.6897 -DE/DX = 0.0 ! ! D43 D(13,2,9,7) -177.6206 -DE/DX = 0.0 ! ! D44 D(13,2,9,8) -118.6955 -DE/DX = 0.0 ! ! D45 D(13,2,9,11) -146.0844 -DE/DX = 0.0 ! ! D46 D(16,2,9,7) 156.0852 -DE/DX = 0.0 ! ! D47 D(16,2,9,8) -144.9897 -DE/DX = 0.0 ! ! D48 D(16,2,9,11) -172.3786 -DE/DX = 0.0 ! ! D49 D(6,2,10,4) -138.6168 -DE/DX = 0.0 ! ! D50 D(6,2,10,8) 138.6361 -DE/DX = 0.0 ! ! D51 D(6,2,10,14) -179.9636 -DE/DX = 0.0 ! ! D52 D(12,2,10,4) 179.9864 -DE/DX = 0.0 ! ! D53 D(12,2,10,8) 97.2393 -DE/DX = 0.0 ! ! D54 D(12,2,10,14) 138.6396 -DE/DX = 0.0 ! ! D55 D(16,2,10,4) -97.2808 -DE/DX = 0.0 ! ! D56 D(16,2,10,8) 179.9721 -DE/DX = 0.0 ! ! D57 D(16,2,10,14) -138.6276 -DE/DX = 0.0 ! ! D58 D(5,2,13,3) 154.9881 -DE/DX = 0.0 ! ! D59 D(5,2,13,4) 96.0756 -DE/DX = 0.0 ! ! D60 D(5,2,13,15) 123.5338 -DE/DX = 0.0 ! ! D61 D(6,2,13,3) -82.1728 -DE/DX = 0.0 ! ! D62 D(6,2,13,4) -141.0853 -DE/DX = 0.0 ! ! D63 D(6,2,13,15) -113.6271 -DE/DX = 0.0 ! ! D64 D(9,2,13,3) 177.5527 -DE/DX = 0.0 ! ! D65 D(9,2,13,4) 118.6403 -DE/DX = 0.0 ! ! D66 D(9,2,13,15) 146.0985 -DE/DX = 0.0 ! ! D67 D(12,2,13,3) -156.1583 -DE/DX = 0.0 ! ! D68 D(12,2,13,4) 144.9293 -DE/DX = 0.0 ! ! D69 D(12,2,13,15) 172.3875 -DE/DX = 0.0 ! ! D70 D(13,2,16,1) 51.7145 -DE/DX = 0.0 ! ! D71 D(1,4,10,13) -51.7285 -DE/DX = 0.0 ! ! D72 D(7,5,10,1) -146.0707 -DE/DX = 0.0 ! ! D73 D(7,5,10,4) -172.3586 -DE/DX = 0.0 ! ! D74 D(7,5,10,13) -123.4566 -DE/DX = 0.0 ! ! D75 D(7,5,10,14) 113.7051 -DE/DX = 0.0 ! ! D76 D(11,5,10,1) -177.6158 -DE/DX = 0.0 ! ! D77 D(11,5,10,4) 156.0963 -DE/DX = 0.0 ! ! D78 D(11,5,10,13) -155.0018 -DE/DX = 0.0 ! ! D79 D(11,5,10,14) 82.1599 -DE/DX = 0.0 ! ! D80 D(12,5,10,1) -118.6941 -DE/DX = 0.0 ! ! D81 D(12,5,10,4) -144.982 -DE/DX = 0.0 ! ! D82 D(12,5,10,13) -96.0801 -DE/DX = 0.0 ! ! D83 D(12,5,10,14) 141.0816 -DE/DX = 0.0 ! ! D84 D(9,5,12,2) 116.2477 -DE/DX = 0.0 ! ! D85 D(5,8,9,10) -116.2414 -DE/DX = 0.0 ! ! D86 D(7,9,10,1) 23.5309 -DE/DX = 0.0 ! ! D87 D(7,9,10,4) 3.1504 -DE/DX = 0.0 ! ! D88 D(7,9,10,13) 67.2616 -DE/DX = 0.0 ! ! D89 D(7,9,10,14) -92.4276 -DE/DX = 0.0 ! ! D90 D(11,9,10,1) 134.0214 -DE/DX = 0.0 ! ! D91 D(11,9,10,4) 113.6408 -DE/DX = 0.0 ! ! D92 D(11,9,10,13) 177.752 -DE/DX = 0.0 ! ! D93 D(11,9,10,14) 18.0628 -DE/DX = 0.0 ! ! D94 D(12,9,10,1) -79.5781 -DE/DX = 0.0 ! ! D95 D(12,9,10,4) -99.9586 -DE/DX = 0.0 ! ! D96 D(12,9,10,13) -35.8474 -DE/DX = 0.0 ! ! D97 D(12,9,10,14) 164.4633 -DE/DX = 0.0 ! ! D98 D(5,10,13,3) -23.6112 -DE/DX = 0.0 ! ! D99 D(5,10,13,15) -134.0675 -DE/DX = 0.0 ! ! D100 D(5,10,13,16) 79.5196 -DE/DX = 0.0 ! ! D101 D(8,10,13,3) -3.2386 -DE/DX = 0.0 ! ! D102 D(8,10,13,15) -113.6949 -DE/DX = 0.0 ! ! D103 D(8,10,13,16) 99.8922 -DE/DX = 0.0 ! ! D104 D(9,10,13,3) -67.3215 -DE/DX = 0.0 ! ! D105 D(9,10,13,15) -177.7778 -DE/DX = 0.0 ! ! D106 D(9,10,13,16) 35.8093 -DE/DX = 0.0 ! ! D107 D(14,10,13,3) 92.3686 -DE/DX = 0.0 ! ! D108 D(14,10,13,15) -18.0877 -DE/DX = 0.0 ! ! D109 D(14,10,13,16) -164.5006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.881189 0.251223 1.331831 2 6 0 -0.357941 -0.374497 1.387541 3 1 0 1.698736 -0.159661 1.898051 4 1 0 0.918904 1.319757 1.228376 5 6 0 -1.423277 0.102046 0.633836 6 1 0 -0.398949 -1.390083 1.740202 7 1 0 -2.362002 -0.422776 0.667472 8 1 0 -1.523601 1.161834 0.489670 9 6 0 -0.825797 -0.327320 -1.247727 10 6 0 0.413598 0.297876 -1.303389 11 1 0 -1.643566 0.084063 -1.813195 12 1 0 -0.863432 -1.396000 -1.145310 13 6 0 1.478672 -0.179247 -0.549688 14 1 0 0.455149 1.313500 -1.655858 15 1 0 2.417833 0.344807 -0.583354 16 1 0 1.578186 -1.239071 -0.405062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389270 0.000000 3 H 1.076017 2.129952 0.000000 4 H 1.074193 2.127478 1.801466 0.000000 5 C 2.412471 1.389282 3.378416 2.705939 0.000000 6 H 2.121180 1.075857 2.437035 3.056458 2.121260 7 H 3.378452 2.130045 4.251253 3.757044 1.075999 8 H 2.705820 2.127263 3.756773 2.556649 1.074244 9 C 3.146845 2.676892 4.036991 3.447887 2.020301 10 C 2.676790 2.878968 3.479962 2.776582 2.676807 11 H 4.036523 3.479630 5.000373 4.164654 2.456993 12 H 3.448662 2.777467 4.165967 4.023237 2.392264 13 C 2.020496 2.676589 2.457689 2.392042 3.146612 14 H 3.199411 3.573895 4.043139 2.921286 3.199813 15 H 2.457228 3.479475 2.632291 2.545522 4.036658 16 H 2.392400 2.776599 2.546367 3.106504 3.447707 6 7 8 9 10 6 H 0.000000 7 H 2.437214 0.000000 8 H 3.056298 1.801533 0.000000 9 C 3.199904 2.457036 2.392291 0.000000 10 C 3.573917 3.479595 2.777448 1.389268 0.000000 11 H 4.043366 2.631871 2.545421 1.075982 2.130150 12 H 2.922663 2.545399 3.106686 1.074235 2.127206 13 C 3.199247 4.036281 3.448537 2.412418 1.389278 14 H 4.424033 4.043372 2.922626 2.121246 1.075850 15 H 4.042650 5.000057 4.165791 3.378502 2.130167 16 H 2.921305 4.164342 4.023179 2.705644 2.127313 11 12 13 14 15 11 H 0.000000 12 H 1.801462 0.000000 13 C 3.378484 2.705680 0.000000 14 H 2.437391 3.056256 2.121203 0.000000 15 H 4.251524 3.756714 1.076005 2.437367 0.000000 16 H 3.756755 2.556187 1.074266 3.056357 1.801517 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 -0.978544 1.205027 -0.257009 2 6 0 -1.412439 -0.001630 0.277579 3 1 0 -1.304077 2.124081 0.198163 4 1 0 -0.823887 1.277157 -1.317560 5 6 0 -0.975516 -1.207441 -0.256483 6 1 0 -1.804389 -0.001840 1.279499 7 1 0 -1.298150 -2.127167 0.199352 8 1 0 -0.821722 -1.279490 -1.317217 9 6 0 0.978586 -1.205085 0.256445 10 6 0 1.412489 0.001807 -0.277603 11 1 0 1.303359 -2.124103 -0.199258 12 1 0 0.824940 -1.277447 1.317170 13 6 0 0.975471 1.207332 0.257018 14 1 0 1.804412 0.002594 -1.279526 15 1 0 1.298227 2.127418 -0.198018 16 1 0 0.821004 1.278737 1.317720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905239 4.0338021 2.4715832 ********************************************************************** 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 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10053 -1.03224 -0.95523 -0.87204 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65469 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57223 -0.52886 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47899 -0.33714 -0.28104 Alpha virt. eigenvalues -- 0.14412 0.20679 0.28001 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32786 0.33097 0.34113 0.37753 0.38026 Alpha virt. eigenvalues -- 0.38457 0.38822 0.41868 0.53025 0.53983 Alpha virt. eigenvalues -- 0.57307 0.57357 0.88000 0.88841 0.89372 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09167 1.12135 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28952 1.29578 1.31543 1.33175 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40629 1.41953 1.43380 Alpha virt. eigenvalues -- 1.45965 1.48844 1.61270 1.62729 1.67691 Alpha virt. eigenvalues -- 1.77727 1.95845 2.00059 2.28244 2.30805 Alpha virt. eigenvalues -- 2.75394 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373107 0.438487 0.387645 0.397079 -0.112810 -0.042394 2 C 0.438487 5.303754 -0.044516 -0.049689 0.438371 0.407701 3 H 0.387645 -0.044516 0.471789 -0.024078 0.003386 -0.002381 4 H 0.397079 -0.049689 -0.024078 0.474347 0.000558 0.002273 5 C -0.112810 0.438371 0.003386 0.000558 5.373174 -0.042379 6 H -0.042394 0.407701 -0.002381 0.002273 -0.042379 0.468739 7 H 0.003386 -0.044501 -0.000062 -0.000042 0.387639 -0.002381 8 H 0.000551 -0.049731 -0.000042 0.001852 0.397086 0.002274 9 C -0.018435 -0.055789 0.000187 0.000461 0.093377 0.000221 10 C -0.055805 -0.052675 0.001083 -0.006392 -0.055816 0.000010 11 H 0.000187 0.001084 0.000000 -0.000011 -0.010557 -0.000016 12 H 0.000460 -0.006382 -0.000011 -0.000005 -0.021004 0.000396 13 C 0.093281 -0.055831 -0.010523 -0.021018 -0.018450 0.000214 14 H 0.000215 0.000010 -0.000016 0.000398 0.000220 0.000004 15 H -0.010546 0.001083 -0.000291 -0.000563 0.000187 -0.000016 16 H -0.020997 -0.006394 -0.000561 0.000959 0.000461 0.000398 7 8 9 10 11 12 1 C 0.003386 0.000551 -0.018435 -0.055805 0.000187 0.000460 2 C -0.044501 -0.049731 -0.055789 -0.052675 0.001084 -0.006382 3 H -0.000062 -0.000042 0.000187 0.001083 0.000000 -0.000011 4 H -0.000042 0.001852 0.000461 -0.006392 -0.000011 -0.000005 5 C 0.387639 0.397086 0.093377 -0.055816 -0.010557 -0.021004 6 H -0.002381 0.002274 0.000221 0.000010 -0.000016 0.000396 7 H 0.471795 -0.024074 -0.010552 0.001085 -0.000292 -0.000563 8 H -0.024074 0.474388 -0.021000 -0.006382 -0.000564 0.000958 9 C -0.010552 -0.021000 5.373091 0.438383 0.387642 0.397080 10 C 0.001085 -0.006382 0.438383 5.303796 -0.044480 -0.049741 11 H -0.000292 -0.000564 0.387642 -0.044480 0.471764 -0.024078 12 H -0.000563 0.000958 0.397080 -0.049741 -0.024078 0.474409 13 C 0.000187 0.000460 -0.112830 0.438501 0.003385 0.000553 14 H -0.000016 0.000396 -0.042381 0.407691 -0.002380 0.002275 15 H 0.000000 -0.000011 0.003385 -0.044482 -0.000062 -0.000042 16 H -0.000011 -0.000005 0.000557 -0.049732 -0.000042 0.001855 13 14 15 16 1 C 0.093281 0.000215 -0.010546 -0.020997 2 C -0.055831 0.000010 0.001083 -0.006394 3 H -0.010523 -0.000016 -0.000291 -0.000561 4 H -0.021018 0.000398 -0.000563 0.000959 5 C -0.018450 0.000220 0.000187 0.000461 6 H 0.000214 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000460 0.000396 -0.000011 -0.000005 9 C -0.112830 -0.042381 0.003385 0.000557 10 C 0.438501 0.407691 -0.044482 -0.049732 11 H 0.003385 -0.002380 -0.000062 -0.000042 12 H 0.000553 0.002275 -0.000042 0.001855 13 C 5.373133 -0.042388 0.387641 0.397078 14 H -0.042388 0.468756 -0.002379 0.002275 15 H 0.387641 -0.002379 0.471753 -0.024075 16 H 0.397078 0.002275 -0.024075 0.474407 Mulliken atomic charges: 1 1 C -0.433409 2 C -0.224983 3 H 0.218392 4 H 0.223868 5 C -0.433441 6 H 0.207336 7 H 0.218403 8 H 0.223842 9 C -0.433398 10 C -0.225043 11 H 0.218421 12 H 0.223840 13 C -0.433393 14 H 0.207320 15 H 0.218418 16 H 0.223826 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008851 2 C -0.017647 5 C 0.008804 9 C 0.008863 10 C -0.017723 13 C 0.008851 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0002 Z= 0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3730 YY= -35.6427 ZZ= -36.8767 XY= -0.0118 XZ= -2.0255 YZ= -0.0033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4088 YY= 3.3214 ZZ= 2.0874 XY= -0.0118 XZ= -2.0255 YZ= -0.0033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0041 YYY= 0.0013 ZZZ= 0.0000 XYY= -0.0004 XXY= 0.0036 XXZ= 0.0018 XZZ= 0.0001 YZZ= -0.0015 YYZ= -0.0015 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6369 YYYY= -308.2531 ZZZZ= -86.4913 XXXY= -0.0820 XXXZ= -13.2392 YYYX= -0.0269 YYYZ= -0.0188 ZZZX= -2.6522 ZZZY= -0.0045 XXYY= -111.4795 XXZZ= -73.4616 YYZZ= -68.8241 XXYZ= -0.0056 YYXZ= -4.0262 ZZXY= -0.0022 N-N= 2.317582953184D+02 E-N=-1.001857432856D+03 KE= 2.312266872552D+02 1|1|UNPC-CHWS-265|FTS|RHF|3-21G|C6H10|SMW110|28-Oct-2012|0||# opt=(cal cfc,ts,noeigen) freq hf/3-21g geom=connectivity||Chair OptFreq 3-21G|| 0,1|C,0.8811890505,0.2512227114,1.3318313805|C,-0.357940856,-0.3744966 711,1.3875413252|H,1.6987363172,-0.159660527,1.8980505888|H,0.91890362 12,1.3197568628,1.2283757358|C,-1.4232770514,0.1020457699,0.6338363914 |H,-0.3989489228,-1.3900832893,1.7402023499|H,-2.3620020155,-0.4227762 84,0.6674721997|H,-1.5236006152,1.1618342936,0.489669877|C,-0.82579692 99,-0.327320183,-1.2477268202|C,0.4135975447,0.2978756009,-1.303388520 3|H,-1.6435658342,0.0840626995,-1.813195087|H,-0.8634320395,-1.3959997 766,-1.1453096473|C,1.4786722059,-0.1792467121,-0.5496878975|H,0.45514 90905,1.3134996571,-1.6558579535|H,2.4178326745,0.3448066221,-0.583354 1905|H,1.57818594,-1.2390706741,-0.405061782||Version=EM64W-G09RevC.01 |State=1-A|HF=-231.6193224|RMSD=3.006e-009|RMSF=2.235e-005|Dipole=0.00 00442,-0.000021,0.000173|Quadrupole=1.8677081,1.6718759,-3.5395841,0.4 138928,1.8977025,-1.1949275|PG=C01 [X(C6H10)]||@ THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 28 21:42:28 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\smw110\Desktop\Module_3\22b_chair_optfreq_321G.chk ------------------- Chair OptFreq 3-21G ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8811890505,0.2512227114,1.3318313805 C,0,-0.357940856,-0.3744966711,1.3875413252 H,0,1.6987363172,-0.159660527,1.8980505888 H,0,0.9189036212,1.3197568628,1.2283757358 C,0,-1.4232770514,0.1020457699,0.6338363914 H,0,-0.3989489228,-1.3900832893,1.7402023499 H,0,-2.3620020155,-0.422776284,0.6674721997 H,0,-1.5236006152,1.1618342936,0.489669877 C,0,-0.8257969299,-0.327320183,-1.2477268202 C,0,0.4135975447,0.2978756009,-1.3033885203 H,0,-1.6435658342,0.0840626995,-1.813195087 H,0,-0.8634320395,-1.3959997766,-1.1453096473 C,0,1.4786722059,-0.1792467121,-0.5496878975 H,0,0.4551490905,1.3134996571,-1.6558579535 H,0,2.4178326745,0.3448066221,-0.5833541905 H,0,1.57818594,-1.2390706741,-0.405061782 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) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.6768 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.0205 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.4572 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.3924 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.3893 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.0759 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.6769 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.879 calculate D2E/DX2 analytically ! ! R12 R(2,12) 2.7775 calculate D2E/DX2 analytically ! ! R13 R(2,13) 2.6766 calculate D2E/DX2 analytically ! ! R14 R(2,16) 2.7766 calculate D2E/DX2 analytically ! ! R15 R(3,13) 2.4577 calculate D2E/DX2 analytically ! ! R16 R(4,10) 2.7766 calculate D2E/DX2 analytically ! ! R17 R(4,13) 2.392 calculate D2E/DX2 analytically ! ! R18 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R19 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(5,9) 2.0203 calculate D2E/DX2 analytically ! ! R21 R(5,10) 2.6768 calculate D2E/DX2 analytically ! ! R22 R(5,11) 2.457 calculate D2E/DX2 analytically ! ! R23 R(5,12) 2.3923 calculate D2E/DX2 analytically ! ! R24 R(7,9) 2.457 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.3923 calculate D2E/DX2 analytically ! ! R26 R(8,10) 2.7774 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.0742 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) 118.9857 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8945 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 127.3139 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.819 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 131.1037 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 87.1077 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 85.5731 calculate D2E/DX2 analytically ! ! A8 A(4,1,15) 82.2468 calculate D2E/DX2 analytically ! ! A9 A(4,1,16) 122.6494 calculate D2E/DX2 analytically ! ! A10 A(10,1,15) 48.797 calculate D2E/DX2 analytically ! ! A11 A(10,1,16) 49.2333 calculate D2E/DX2 analytically ! ! A12 A(15,1,16) 43.5877 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 120.5112 calculate D2E/DX2 analytically ! ! A14 A(1,2,6) 118.184 calculate D2E/DX2 analytically ! ! A15 A(1,2,9) 96.2273 calculate D2E/DX2 analytically ! ! A16 A(1,2,12) 106.9422 calculate D2E/DX2 analytically ! ! A17 A(5,2,6) 118.1904 calculate D2E/DX2 analytically ! ! A18 A(5,2,13) 96.2289 calculate D2E/DX2 analytically ! ! A19 A(5,2,16) 106.9335 calculate D2E/DX2 analytically ! ! A20 A(6,2,9) 109.4311 calculate D2E/DX2 analytically ! ! A21 A(6,2,10) 122.484 calculate D2E/DX2 analytically ! ! A22 A(6,2,12) 86.8362 calculate D2E/DX2 analytically ! ! A23 A(6,2,13) 109.4062 calculate D2E/DX2 analytically ! ! A24 A(6,2,16) 86.8054 calculate D2E/DX2 analytically ! ! A25 A(9,2,13) 53.5677 calculate D2E/DX2 analytically ! ! A26 A(9,2,16) 59.4551 calculate D2E/DX2 analytically ! ! A27 A(10,2,12) 44.1352 calculate D2E/DX2 analytically ! ! A28 A(10,2,16) 44.1439 calculate D2E/DX2 analytically ! ! A29 A(12,2,13) 59.4484 calculate D2E/DX2 analytically ! ! A30 A(12,2,16) 54.8048 calculate D2E/DX2 analytically ! ! A31 A(2,5,7) 118.9948 calculate D2E/DX2 analytically ! ! A32 A(2,5,8) 118.8696 calculate D2E/DX2 analytically ! ! A33 A(2,5,11) 127.3409 calculate D2E/DX2 analytically ! ! A34 A(7,5,8) 113.8228 calculate D2E/DX2 analytically ! ! A35 A(7,5,10) 131.0698 calculate D2E/DX2 analytically ! ! A36 A(7,5,11) 87.0964 calculate D2E/DX2 analytically ! ! A37 A(7,5,12) 85.5254 calculate D2E/DX2 analytically ! ! A38 A(8,5,11) 82.2523 calculate D2E/DX2 analytically ! ! A39 A(8,5,12) 122.6717 calculate D2E/DX2 analytically ! ! A40 A(10,5,11) 48.7982 calculate D2E/DX2 analytically ! ! A41 A(10,5,12) 49.2314 calculate D2E/DX2 analytically ! ! A42 A(11,5,12) 43.5898 calculate D2E/DX2 analytically ! ! A43 A(2,9,7) 48.7942 calculate D2E/DX2 analytically ! ! A44 A(2,9,8) 49.2315 calculate D2E/DX2 analytically ! ! A45 A(2,9,11) 131.0667 calculate D2E/DX2 analytically ! ! A46 A(7,9,8) 43.591 calculate D2E/DX2 analytically ! ! A47 A(7,9,10) 127.3362 calculate D2E/DX2 analytically ! ! A48 A(7,9,11) 87.0945 calculate D2E/DX2 analytically ! ! A49 A(7,9,12) 82.249 calculate D2E/DX2 analytically ! ! A50 A(8,9,11) 85.5256 calculate D2E/DX2 analytically ! ! A51 A(8,9,12) 122.6701 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 119.0071 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 118.8662 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 113.818 calculate D2E/DX2 analytically ! ! A55 A(1,10,5) 53.5677 calculate D2E/DX2 analytically ! ! A56 A(1,10,8) 59.4498 calculate D2E/DX2 analytically ! ! A57 A(1,10,9) 96.2319 calculate D2E/DX2 analytically ! ! A58 A(1,10,14) 109.4047 calculate D2E/DX2 analytically ! ! A59 A(2,10,4) 44.1476 calculate D2E/DX2 analytically ! ! A60 A(2,10,8) 44.1366 calculate D2E/DX2 analytically ! ! A61 A(2,10,14) 122.4826 calculate D2E/DX2 analytically ! ! A62 A(4,10,5) 59.4635 calculate D2E/DX2 analytically ! ! A63 A(4,10,8) 54.8159 calculate D2E/DX2 analytically ! ! A64 A(4,10,9) 106.9445 calculate D2E/DX2 analytically ! ! A65 A(4,10,14) 86.8053 calculate D2E/DX2 analytically ! ! A66 A(5,10,13) 96.2194 calculate D2E/DX2 analytically ! ! A67 A(5,10,14) 109.4307 calculate D2E/DX2 analytically ! ! A68 A(8,10,13) 106.9361 calculate D2E/DX2 analytically ! ! A69 A(8,10,14) 86.8353 calculate D2E/DX2 analytically ! ! A70 A(9,10,13) 120.5073 calculate D2E/DX2 analytically ! ! A71 A(9,10,14) 118.1907 calculate D2E/DX2 analytically ! ! A72 A(13,10,14) 118.186 calculate D2E/DX2 analytically ! ! A73 A(2,13,3) 48.7904 calculate D2E/DX2 analytically ! ! A74 A(2,13,4) 49.2428 calculate D2E/DX2 analytically ! ! A75 A(2,13,15) 131.0778 calculate D2E/DX2 analytically ! ! A76 A(3,13,4) 43.5847 calculate D2E/DX2 analytically ! ! A77 A(3,13,10) 127.317 calculate D2E/DX2 analytically ! ! A78 A(3,13,15) 87.0839 calculate D2E/DX2 analytically ! ! A79 A(3,13,16) 82.2694 calculate D2E/DX2 analytically ! ! A80 A(4,13,15) 85.5437 calculate D2E/DX2 analytically ! ! A81 A(4,13,16) 122.673 calculate D2E/DX2 analytically ! ! A82 A(10,13,15) 119.006 calculate D2E/DX2 analytically ! ! A83 A(10,13,16) 118.873 calculate D2E/DX2 analytically ! ! A84 A(15,13,16) 113.8189 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -177.7961 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -18.1008 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,9) -134.0855 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,12) -113.7119 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) 35.7885 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) -164.5162 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,9) 79.4991 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,12) 99.8727 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,5) -67.3267 calculate D2E/DX2 analytically ! ! D10 D(15,1,2,6) 92.3686 calculate D2E/DX2 analytically ! ! D11 D(15,1,2,9) -23.6161 calculate D2E/DX2 analytically ! ! D12 D(15,1,2,12) -3.2425 calculate D2E/DX2 analytically ! ! D13 D(3,1,10,5) 146.0742 calculate D2E/DX2 analytically ! ! D14 D(3,1,10,8) 172.3632 calculate D2E/DX2 analytically ! ! D15 D(3,1,10,9) 123.5088 calculate D2E/DX2 analytically ! ! D16 D(3,1,10,14) -113.6508 calculate D2E/DX2 analytically ! ! D17 D(15,1,10,5) 177.5487 calculate D2E/DX2 analytically ! ! D18 D(15,1,10,8) -156.1623 calculate D2E/DX2 analytically ! ! D19 D(15,1,10,9) 154.9833 calculate D2E/DX2 analytically ! ! D20 D(15,1,10,14) -82.1763 calculate D2E/DX2 analytically ! ! D21 D(16,1,10,5) 118.6305 calculate D2E/DX2 analytically ! ! D22 D(16,1,10,8) 144.9195 calculate D2E/DX2 analytically ! ! D23 D(16,1,10,9) 96.0651 calculate D2E/DX2 analytically ! ! D24 D(16,1,10,14) -141.0945 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,7) 177.7578 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,8) -35.8476 calculate D2E/DX2 analytically ! ! D27 D(1,2,5,11) 67.2729 calculate D2E/DX2 analytically ! ! D28 D(6,2,5,7) 18.0637 calculate D2E/DX2 analytically ! ! D29 D(6,2,5,8) 164.4584 calculate D2E/DX2 analytically ! ! D30 D(6,2,5,11) -92.4211 calculate D2E/DX2 analytically ! ! D31 D(13,2,5,7) 134.0221 calculate D2E/DX2 analytically ! ! D32 D(13,2,5,8) -79.5832 calculate D2E/DX2 analytically ! ! D33 D(13,2,5,11) 23.5373 calculate D2E/DX2 analytically ! ! D34 D(16,2,5,7) 113.6355 calculate D2E/DX2 analytically ! ! D35 D(16,2,5,8) -99.9699 calculate D2E/DX2 analytically ! ! D36 D(16,2,5,11) 3.1507 calculate D2E/DX2 analytically ! ! D37 D(1,2,9,7) -155.0064 calculate D2E/DX2 analytically ! ! D38 D(1,2,9,8) -96.0813 calculate D2E/DX2 analytically ! ! D39 D(1,2,9,11) -123.4702 calculate D2E/DX2 analytically ! ! D40 D(6,2,9,7) 82.1535 calculate D2E/DX2 analytically ! ! D41 D(6,2,9,8) 141.0786 calculate D2E/DX2 analytically ! ! D42 D(6,2,9,11) 113.6897 calculate D2E/DX2 analytically ! ! D43 D(13,2,9,7) -177.6206 calculate D2E/DX2 analytically ! ! D44 D(13,2,9,8) -118.6955 calculate D2E/DX2 analytically ! ! D45 D(13,2,9,11) -146.0844 calculate D2E/DX2 analytically ! ! D46 D(16,2,9,7) 156.0852 calculate D2E/DX2 analytically ! ! D47 D(16,2,9,8) -144.9897 calculate D2E/DX2 analytically ! ! D48 D(16,2,9,11) -172.3786 calculate D2E/DX2 analytically ! ! D49 D(6,2,10,4) -138.6168 calculate D2E/DX2 analytically ! ! D50 D(6,2,10,8) 138.6361 calculate D2E/DX2 analytically ! ! D51 D(6,2,10,14) -179.9636 calculate D2E/DX2 analytically ! ! D52 D(12,2,10,4) 179.9864 calculate D2E/DX2 analytically ! ! D53 D(12,2,10,8) 97.2393 calculate D2E/DX2 analytically ! ! D54 D(12,2,10,14) 138.6396 calculate D2E/DX2 analytically ! ! D55 D(16,2,10,4) -97.2808 calculate D2E/DX2 analytically ! ! D56 D(16,2,10,8) 179.9721 calculate D2E/DX2 analytically ! ! D57 D(16,2,10,14) -138.6276 calculate D2E/DX2 analytically ! ! D58 D(5,2,13,3) 154.9881 calculate D2E/DX2 analytically ! ! D59 D(5,2,13,4) 96.0756 calculate D2E/DX2 analytically ! ! D60 D(5,2,13,15) 123.5338 calculate D2E/DX2 analytically ! ! D61 D(6,2,13,3) -82.1728 calculate D2E/DX2 analytically ! ! D62 D(6,2,13,4) -141.0853 calculate D2E/DX2 analytically ! ! D63 D(6,2,13,15) -113.6271 calculate D2E/DX2 analytically ! ! D64 D(9,2,13,3) 177.5527 calculate D2E/DX2 analytically ! ! D65 D(9,2,13,4) 118.6403 calculate D2E/DX2 analytically ! ! D66 D(9,2,13,15) 146.0985 calculate D2E/DX2 analytically ! ! D67 D(12,2,13,3) -156.1583 calculate D2E/DX2 analytically ! ! D68 D(12,2,13,4) 144.9293 calculate D2E/DX2 analytically ! ! D69 D(12,2,13,15) 172.3875 calculate D2E/DX2 analytically ! ! D70 D(13,2,16,1) 51.7145 calculate D2E/DX2 analytically ! ! D71 D(1,4,10,13) -51.7285 calculate D2E/DX2 analytically ! ! D72 D(7,5,10,1) -146.0707 calculate D2E/DX2 analytically ! ! D73 D(7,5,10,4) -172.3586 calculate D2E/DX2 analytically ! ! D74 D(7,5,10,13) -123.4566 calculate D2E/DX2 analytically ! ! D75 D(7,5,10,14) 113.7051 calculate D2E/DX2 analytically ! ! D76 D(11,5,10,1) -177.6158 calculate D2E/DX2 analytically ! ! D77 D(11,5,10,4) 156.0963 calculate D2E/DX2 analytically ! ! D78 D(11,5,10,13) -155.0018 calculate D2E/DX2 analytically ! ! D79 D(11,5,10,14) 82.1599 calculate D2E/DX2 analytically ! ! D80 D(12,5,10,1) -118.6941 calculate D2E/DX2 analytically ! ! D81 D(12,5,10,4) -144.982 calculate D2E/DX2 analytically ! ! D82 D(12,5,10,13) -96.0801 calculate D2E/DX2 analytically ! ! D83 D(12,5,10,14) 141.0816 calculate D2E/DX2 analytically ! ! D84 D(9,5,12,2) 116.2477 calculate D2E/DX2 analytically ! ! D85 D(5,8,9,10) -116.2414 calculate D2E/DX2 analytically ! ! D86 D(7,9,10,1) 23.5309 calculate D2E/DX2 analytically ! ! D87 D(7,9,10,4) 3.1504 calculate D2E/DX2 analytically ! ! D88 D(7,9,10,13) 67.2616 calculate D2E/DX2 analytically ! ! D89 D(7,9,10,14) -92.4276 calculate D2E/DX2 analytically ! ! D90 D(11,9,10,1) 134.0214 calculate D2E/DX2 analytically ! ! D91 D(11,9,10,4) 113.6408 calculate D2E/DX2 analytically ! ! D92 D(11,9,10,13) 177.752 calculate D2E/DX2 analytically ! ! D93 D(11,9,10,14) 18.0628 calculate D2E/DX2 analytically ! ! D94 D(12,9,10,1) -79.5781 calculate D2E/DX2 analytically ! ! D95 D(12,9,10,4) -99.9586 calculate D2E/DX2 analytically ! ! D96 D(12,9,10,13) -35.8474 calculate D2E/DX2 analytically ! ! D97 D(12,9,10,14) 164.4633 calculate D2E/DX2 analytically ! ! D98 D(5,10,13,3) -23.6112 calculate D2E/DX2 analytically ! ! D99 D(5,10,13,15) -134.0675 calculate D2E/DX2 analytically ! ! D100 D(5,10,13,16) 79.5196 calculate D2E/DX2 analytically ! ! D101 D(8,10,13,3) -3.2386 calculate D2E/DX2 analytically ! ! D102 D(8,10,13,15) -113.6949 calculate D2E/DX2 analytically ! ! D103 D(8,10,13,16) 99.8922 calculate D2E/DX2 analytically ! ! D104 D(9,10,13,3) -67.3215 calculate D2E/DX2 analytically ! ! D105 D(9,10,13,15) -177.7778 calculate D2E/DX2 analytically ! ! D106 D(9,10,13,16) 35.8093 calculate D2E/DX2 analytically ! ! D107 D(14,10,13,3) 92.3686 calculate D2E/DX2 analytically ! ! D108 D(14,10,13,15) -18.0877 calculate D2E/DX2 analytically ! ! D109 D(14,10,13,16) -164.5006 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.881189 0.251223 1.331831 2 6 0 -0.357941 -0.374497 1.387541 3 1 0 1.698736 -0.159661 1.898051 4 1 0 0.918904 1.319757 1.228376 5 6 0 -1.423277 0.102046 0.633836 6 1 0 -0.398949 -1.390083 1.740202 7 1 0 -2.362002 -0.422776 0.667472 8 1 0 -1.523601 1.161834 0.489670 9 6 0 -0.825797 -0.327320 -1.247727 10 6 0 0.413598 0.297876 -1.303389 11 1 0 -1.643566 0.084063 -1.813195 12 1 0 -0.863432 -1.396000 -1.145310 13 6 0 1.478672 -0.179247 -0.549688 14 1 0 0.455149 1.313500 -1.655858 15 1 0 2.417833 0.344807 -0.583354 16 1 0 1.578186 -1.239071 -0.405062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389270 0.000000 3 H 1.076017 2.129952 0.000000 4 H 1.074193 2.127478 1.801466 0.000000 5 C 2.412471 1.389282 3.378416 2.705939 0.000000 6 H 2.121180 1.075857 2.437035 3.056458 2.121260 7 H 3.378452 2.130045 4.251253 3.757044 1.075999 8 H 2.705820 2.127263 3.756773 2.556649 1.074244 9 C 3.146845 2.676892 4.036991 3.447887 2.020301 10 C 2.676790 2.878968 3.479962 2.776582 2.676807 11 H 4.036523 3.479630 5.000373 4.164654 2.456993 12 H 3.448662 2.777467 4.165967 4.023237 2.392264 13 C 2.020496 2.676589 2.457689 2.392042 3.146612 14 H 3.199411 3.573895 4.043139 2.921286 3.199813 15 H 2.457228 3.479475 2.632291 2.545522 4.036658 16 H 2.392400 2.776599 2.546367 3.106504 3.447707 6 7 8 9 10 6 H 0.000000 7 H 2.437214 0.000000 8 H 3.056298 1.801533 0.000000 9 C 3.199904 2.457036 2.392291 0.000000 10 C 3.573917 3.479595 2.777448 1.389268 0.000000 11 H 4.043366 2.631871 2.545421 1.075982 2.130150 12 H 2.922663 2.545399 3.106686 1.074235 2.127206 13 C 3.199247 4.036281 3.448537 2.412418 1.389278 14 H 4.424033 4.043372 2.922626 2.121246 1.075850 15 H 4.042650 5.000057 4.165791 3.378502 2.130167 16 H 2.921305 4.164342 4.023179 2.705644 2.127313 11 12 13 14 15 11 H 0.000000 12 H 1.801462 0.000000 13 C 3.378484 2.705680 0.000000 14 H 2.437391 3.056256 2.121203 0.000000 15 H 4.251524 3.756714 1.076005 2.437367 0.000000 16 H 3.756755 2.556187 1.074266 3.056357 1.801517 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 -0.978544 1.205027 -0.257009 2 6 0 -1.412439 -0.001630 0.277579 3 1 0 -1.304077 2.124081 0.198163 4 1 0 -0.823887 1.277157 -1.317560 5 6 0 -0.975516 -1.207441 -0.256483 6 1 0 -1.804389 -0.001840 1.279499 7 1 0 -1.298150 -2.127167 0.199352 8 1 0 -0.821722 -1.279490 -1.317217 9 6 0 0.978586 -1.205085 0.256445 10 6 0 1.412489 0.001807 -0.277603 11 1 0 1.303359 -2.124103 -0.199258 12 1 0 0.824940 -1.277447 1.317170 13 6 0 0.975471 1.207332 0.257018 14 1 0 1.804412 0.002594 -1.279526 15 1 0 1.298227 2.127418 -0.198018 16 1 0 0.821004 1.278737 1.317720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905239 4.0338021 2.4715832 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 231.7582953184 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\smw110\Desktop\Module_3\22b_chair_optfreq_321G.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) = -231.619322384 A.U. after 1 cycles Convg = 0.6346D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+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= 7.11D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.68D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.67D-10 5.70D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 7.11D-11 2.70D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.41D-12 5.10D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.59D-14 7.78D-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 5.56D-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 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10053 -1.03224 -0.95523 -0.87204 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65469 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57223 -0.52886 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47899 -0.33714 -0.28104 Alpha virt. eigenvalues -- 0.14412 0.20679 0.28001 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32786 0.33097 0.34113 0.37753 0.38026 Alpha virt. eigenvalues -- 0.38457 0.38822 0.41868 0.53025 0.53983 Alpha virt. eigenvalues -- 0.57307 0.57357 0.88000 0.88841 0.89372 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09167 1.12135 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28952 1.29578 1.31543 1.33175 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40629 1.41953 1.43380 Alpha virt. eigenvalues -- 1.45965 1.48844 1.61270 1.62729 1.67691 Alpha virt. eigenvalues -- 1.77727 1.95845 2.00059 2.28244 2.30805 Alpha virt. eigenvalues -- 2.75394 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373107 0.438487 0.387645 0.397079 -0.112810 -0.042394 2 C 0.438487 5.303754 -0.044516 -0.049689 0.438370 0.407701 3 H 0.387645 -0.044516 0.471789 -0.024078 0.003386 -0.002381 4 H 0.397079 -0.049689 -0.024078 0.474347 0.000558 0.002273 5 C -0.112810 0.438370 0.003386 0.000558 5.373174 -0.042379 6 H -0.042394 0.407701 -0.002381 0.002273 -0.042379 0.468739 7 H 0.003386 -0.044501 -0.000062 -0.000042 0.387639 -0.002381 8 H 0.000551 -0.049731 -0.000042 0.001852 0.397086 0.002274 9 C -0.018435 -0.055789 0.000187 0.000461 0.093377 0.000221 10 C -0.055805 -0.052675 0.001083 -0.006392 -0.055816 0.000010 11 H 0.000187 0.001084 0.000000 -0.000011 -0.010557 -0.000016 12 H 0.000460 -0.006382 -0.000011 -0.000005 -0.021004 0.000396 13 C 0.093281 -0.055831 -0.010523 -0.021018 -0.018450 0.000214 14 H 0.000215 0.000010 -0.000016 0.000398 0.000220 0.000004 15 H -0.010546 0.001083 -0.000291 -0.000563 0.000187 -0.000016 16 H -0.020997 -0.006394 -0.000561 0.000959 0.000461 0.000398 7 8 9 10 11 12 1 C 0.003386 0.000551 -0.018435 -0.055805 0.000187 0.000460 2 C -0.044501 -0.049731 -0.055789 -0.052675 0.001084 -0.006382 3 H -0.000062 -0.000042 0.000187 0.001083 0.000000 -0.000011 4 H -0.000042 0.001852 0.000461 -0.006392 -0.000011 -0.000005 5 C 0.387639 0.397086 0.093377 -0.055816 -0.010557 -0.021004 6 H -0.002381 0.002274 0.000221 0.000010 -0.000016 0.000396 7 H 0.471795 -0.024074 -0.010552 0.001085 -0.000292 -0.000563 8 H -0.024074 0.474388 -0.021000 -0.006382 -0.000564 0.000958 9 C -0.010552 -0.021000 5.373091 0.438383 0.387642 0.397080 10 C 0.001085 -0.006382 0.438383 5.303796 -0.044480 -0.049741 11 H -0.000292 -0.000564 0.387642 -0.044480 0.471764 -0.024078 12 H -0.000563 0.000958 0.397080 -0.049741 -0.024078 0.474409 13 C 0.000187 0.000460 -0.112830 0.438501 0.003385 0.000553 14 H -0.000016 0.000396 -0.042381 0.407691 -0.002380 0.002275 15 H 0.000000 -0.000011 0.003385 -0.044482 -0.000062 -0.000042 16 H -0.000011 -0.000005 0.000557 -0.049732 -0.000042 0.001855 13 14 15 16 1 C 0.093281 0.000215 -0.010546 -0.020997 2 C -0.055831 0.000010 0.001083 -0.006394 3 H -0.010523 -0.000016 -0.000291 -0.000561 4 H -0.021018 0.000398 -0.000563 0.000959 5 C -0.018450 0.000220 0.000187 0.000461 6 H 0.000214 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000460 0.000396 -0.000011 -0.000005 9 C -0.112830 -0.042381 0.003385 0.000557 10 C 0.438501 0.407691 -0.044482 -0.049732 11 H 0.003385 -0.002380 -0.000062 -0.000042 12 H 0.000553 0.002275 -0.000042 0.001855 13 C 5.373133 -0.042388 0.387641 0.397078 14 H -0.042388 0.468756 -0.002379 0.002275 15 H 0.387641 -0.002379 0.471753 -0.024075 16 H 0.397078 0.002275 -0.024075 0.474407 Mulliken atomic charges: 1 1 C -0.433409 2 C -0.224983 3 H 0.218392 4 H 0.223868 5 C -0.433441 6 H 0.207336 7 H 0.218403 8 H 0.223842 9 C -0.433398 10 C -0.225043 11 H 0.218421 12 H 0.223840 13 C -0.433393 14 H 0.207320 15 H 0.218418 16 H 0.223826 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008851 2 C -0.017647 5 C 0.008804 9 C 0.008863 10 C -0.017723 13 C 0.008851 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084241 2 C -0.212464 3 H 0.018012 4 H -0.009700 5 C 0.084159 6 H 0.027434 7 H 0.018000 8 H -0.009727 9 C 0.084369 10 C -0.212559 11 H 0.018003 12 H -0.009741 13 C 0.084241 14 H 0.027430 15 H 0.018043 16 H -0.009742 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092554 2 C -0.185031 3 H 0.000000 4 H 0.000000 5 C 0.092432 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092632 10 C -0.185129 11 H 0.000000 12 H 0.000000 13 C 0.092542 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0002 Z= 0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3730 YY= -35.6427 ZZ= -36.8767 XY= -0.0118 XZ= -2.0255 YZ= -0.0033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4088 YY= 3.3214 ZZ= 2.0874 XY= -0.0118 XZ= -2.0255 YZ= -0.0033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0041 YYY= 0.0013 ZZZ= 0.0000 XYY= -0.0004 XXY= 0.0036 XXZ= 0.0018 XZZ= 0.0001 YZZ= -0.0015 YYZ= -0.0015 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6369 YYYY= -308.2531 ZZZZ= -86.4913 XXXY= -0.0820 XXXZ= -13.2392 YYYX= -0.0269 YYYZ= -0.0188 ZZZX= -2.6522 ZZZY= -0.0045 XXYY= -111.4795 XXZZ= -73.4616 YYZZ= -68.8241 XXYZ= -0.0056 YYXZ= -4.0262 ZZXY= -0.0022 N-N= 2.317582953184D+02 E-N=-1.001857432844D+03 KE= 2.312266872522D+02 Exact polarizability: 64.164 -0.012 70.940 -5.805 -0.008 49.762 Approx polarizability: 63.870 -0.010 69.190 -7.400 -0.010 45.875 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 --- -817.9694 -2.5286 0.0003 0.0006 0.0008 1.9022 Low frequencies --- 3.0705 209.5461 395.9801 ****** 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 -- -817.9694 209.5461 395.9801 Red. masses -- 9.8839 2.2190 6.7656 Frc consts -- 3.8963 0.0574 0.6250 IR Inten -- 5.8630 1.5749 0.0000 Raman Activ -- 0.0001 0.0000 16.9015 Depolar (P) -- 0.2573 0.4417 0.3842 Depolar (U) -- 0.4093 0.6127 0.5551 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 2 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 0.24 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 -0.03 15 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.24 -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 -- 419.2079 421.9640 497.0094 Red. masses -- 4.3755 1.9982 1.8039 Frc consts -- 0.4530 0.2096 0.2625 IR Inten -- 0.0013 6.3574 0.0000 Raman Activ -- 17.2123 0.0039 3.8826 Depolar (P) -- 0.7500 0.7484 0.5422 Depolar (U) -- 0.8571 0.8561 0.7032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 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 -0.04 0.05 -0.06 0.00 0.09 -0.06 6 1 -0.01 0.11 -0.01 0.37 0.00 0.25 0.10 0.00 0.15 7 1 0.16 0.14 -0.04 0.02 -0.02 -0.16 0.05 -0.04 -0.28 8 1 0.26 0.22 0.05 -0.18 0.24 -0.09 0.02 0.36 -0.08 9 6 0.20 -0.17 0.04 -0.04 -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 -0.04 0.02 0.02 -0.16 -0.05 -0.04 0.28 12 1 0.26 -0.22 0.05 -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 -0.01 -0.11 -0.01 0.37 0.00 0.25 -0.10 0.00 -0.15 15 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 16 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.0791 574.8134 876.1673 Red. masses -- 1.5774 2.6371 1.6020 Frc consts -- 0.2592 0.5134 0.7246 IR Inten -- 1.2933 0.0000 170.9792 Raman Activ -- 0.0000 36.2078 0.0478 Depolar (P) -- 0.7483 0.7495 0.7228 Depolar (U) -- 0.8560 0.8568 0.8391 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 0.03 0.01 2 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.16 0.00 0.02 3 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.38 -0.03 -0.13 4 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.15 -0.04 0.03 5 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.03 0.01 6 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.36 0.00 -0.19 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.38 0.03 -0.12 8 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.15 0.04 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 0.14 0.00 0.01 11 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.34 -0.03 -0.10 12 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.13 -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 -0.30 0.00 -0.16 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.34 0.03 -0.10 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.13 0.03 0.03 10 11 12 A A A Frequencies -- 876.6097 905.2721 909.6558 Red. masses -- 1.3922 1.1816 1.1447 Frc consts -- 0.6303 0.5705 0.5581 IR Inten -- 0.8377 30.2336 0.0002 Raman Activ -- 9.7071 0.0001 0.7398 Depolar (P) -- 0.7222 0.4265 0.7500 Depolar (U) -- 0.8387 0.5980 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 2 6 -0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 3 1 0.28 -0.02 0.15 -0.42 -0.02 -0.17 0.21 -0.11 0.25 4 1 -0.13 0.05 -0.03 -0.18 -0.03 -0.05 -0.29 0.19 -0.07 5 6 0.00 0.03 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 6 1 0.39 0.00 0.15 0.00 -0.11 0.00 0.00 0.06 0.00 7 1 0.28 0.02 0.15 0.42 -0.02 0.17 -0.21 -0.11 -0.25 8 1 -0.13 -0.05 -0.03 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 0.12 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 11 1 -0.33 0.02 -0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.26 12 1 0.15 -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 -0.44 0.00 -0.17 0.00 -0.11 0.00 0.00 -0.06 0.00 15 1 -0.33 -0.02 -0.16 0.42 -0.02 0.17 0.21 0.11 0.26 16 1 0.14 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1699 1087.1602 1097.1204 Red. masses -- 1.2973 1.9473 1.2732 Frc consts -- 0.7939 1.3560 0.9030 IR Inten -- 3.4830 0.0001 38.3985 Raman Activ -- 0.0000 36.4390 0.0001 Depolar (P) -- 0.7485 0.1281 0.1973 Depolar (U) -- 0.8562 0.2272 0.3296 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 -0.02 0.15 -0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 4 1 0.24 -0.29 0.10 0.03 0.09 0.01 0.25 -0.08 0.05 5 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 6 1 0.00 -0.20 0.00 -0.33 0.00 -0.18 0.42 0.00 0.16 7 1 0.02 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 -0.02 0.15 -0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 12 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.25 -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 -- 1107.4653 1135.3502 1137.3157 Red. masses -- 1.0524 1.7031 1.0261 Frc consts -- 0.7605 1.2934 0.7820 IR Inten -- 0.0000 4.3035 2.7775 Raman Activ -- 3.5579 0.0000 0.0000 Depolar (P) -- 0.7500 0.7124 0.2528 Depolar (U) -- 0.8571 0.8321 0.4036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 3 1 0.26 0.16 -0.10 0.31 0.27 -0.09 -0.24 -0.12 0.06 4 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 5 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 6 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 7 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 8 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 9 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 10 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 11 1 -0.26 -0.16 0.10 0.31 0.27 -0.09 -0.24 -0.12 0.06 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 -- 1164.9495 1221.9487 1247.3770 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0301 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9931 12.6261 7.7141 Depolar (P) -- 0.6649 0.0865 0.7500 Depolar (U) -- 0.7987 0.1592 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 0.07 0.09 12 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 13 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 14 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 15 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -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 -- 1267.1563 1367.8868 1391.5190 Red. masses -- 1.3423 1.4595 1.8717 Frc consts -- 1.2698 1.6090 2.1353 IR Inten -- 6.1909 2.9473 0.0000 Raman Activ -- 0.0001 0.0001 23.8817 Depolar (P) -- 0.5633 0.0856 0.2109 Depolar (U) -- 0.7206 0.1577 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 0.19 -0.19 -0.02 0.19 -0.39 -0.03 9 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 10 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 11 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 12 1 -0.40 -0.08 -0.06 -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 -- 1411.9283 1414.3947 1575.2641 Red. masses -- 1.3656 1.9614 1.4006 Frc consts -- 1.6039 2.3119 2.0476 IR Inten -- 0.0003 1.1720 4.9115 Raman Activ -- 26.1012 0.0068 0.0000 Depolar (P) -- 0.7500 0.7439 0.7487 Depolar (U) -- 0.8571 0.8531 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.05 0.04 0.02 -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 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 4 1 -0.07 -0.20 0.04 0.12 0.38 -0.04 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 0.01 0.17 0.00 -0.50 0.00 7 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 0.07 -0.19 -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 -0.02 -0.08 -0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 -0.03 -0.01 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 -0.08 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9893 1677.7076 1679.4344 Red. masses -- 1.2440 1.4323 1.2231 Frc consts -- 1.8903 2.3752 2.0325 IR Inten -- 0.0000 0.1980 11.5201 Raman Activ -- 18.3067 0.0001 0.0006 Depolar (P) -- 0.7500 0.7277 0.7465 Depolar (U) -- 0.8571 0.8424 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 2 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 3 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 4 1 -0.08 0.26 0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 5 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 7 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 8 1 0.08 0.26 -0.02 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 -0.02 -0.11 0.34 0.03 -0.07 0.32 0.05 13 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 15 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 16 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.07 -0.32 0.05 31 32 33 A A A Frequencies -- 1680.6890 1731.9806 3299.1470 Red. masses -- 1.2185 2.5172 1.0605 Frc consts -- 2.0279 4.4489 6.8006 IR Inten -- 0.0004 0.0000 18.8937 Raman Activ -- 18.7633 3.3224 0.2045 Depolar (P) -- 0.7470 0.7500 0.7493 Depolar (U) -- 0.8552 0.8571 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 0.02 0.12 -0.03 -0.01 0.03 -0.01 2 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 3 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.12 -0.34 -0.17 4 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.05 -0.01 0.27 5 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.00 -0.03 -0.01 6 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 0.26 7 1 -0.06 0.15 0.32 0.03 -0.02 -0.22 0.10 0.30 -0.16 8 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.04 0.01 0.24 9 6 -0.01 -0.06 0.03 -0.02 -0.12 0.03 0.00 0.03 -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 0.10 -0.30 -0.15 12 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.04 -0.01 0.23 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 0.26 15 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.12 0.34 -0.18 16 1 -0.07 -0.33 0.05 0.04 0.32 -0.06 -0.05 0.01 0.28 34 35 36 A A A Frequencies -- 3299.6534 3303.9485 3306.0241 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7925 6.8395 6.8073 IR Inten -- 0.0792 0.0099 42.1928 Raman Activ -- 48.6378 148.8690 0.0335 Depolar (P) -- 0.7490 0.2696 0.2757 Depolar (U) -- 0.8565 0.4247 0.4323 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 3 1 0.10 -0.29 -0.15 -0.11 0.30 0.16 -0.11 0.31 0.16 4 1 -0.05 -0.01 0.30 0.04 0.01 -0.24 0.05 0.02 -0.33 5 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 6 1 0.01 0.00 -0.02 0.14 0.00 -0.36 0.00 0.00 0.00 7 1 -0.12 -0.34 0.18 -0.10 -0.28 0.15 0.11 0.31 -0.16 8 1 0.06 -0.01 -0.34 0.04 -0.01 -0.22 -0.06 0.02 0.34 9 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 10 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 11 1 -0.11 0.34 0.18 0.10 -0.29 -0.15 -0.11 0.32 0.17 12 1 0.06 0.01 -0.33 -0.04 -0.01 0.23 0.06 0.02 -0.34 13 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 14 1 0.01 0.00 -0.01 -0.14 0.00 0.36 0.00 0.00 -0.01 15 1 0.10 0.31 -0.16 0.10 0.29 -0.15 0.10 0.30 -0.16 16 1 -0.05 0.01 0.31 -0.04 0.01 0.23 -0.05 0.01 0.33 37 38 39 A A A Frequencies -- 3316.8609 3319.4486 3372.4860 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0505 7.0347 7.4692 IR Inten -- 26.6008 0.0011 6.2104 Raman Activ -- 0.0082 320.3360 0.0127 Depolar (P) -- 0.3761 0.1411 0.7430 Depolar (U) -- 0.5466 0.2473 0.8526 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 0.08 0.04 -0.04 0.12 0.06 -0.10 0.28 0.14 4 1 0.04 0.01 -0.21 0.04 0.02 -0.26 -0.06 -0.03 0.35 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 0.52 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 -0.26 0.06 -0.03 -0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 10 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 11 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 12 1 0.04 0.01 -0.22 -0.04 -0.02 0.26 -0.06 -0.03 0.36 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 14 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 15 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.30 -0.14 16 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 0.06 -0.03 -0.37 40 41 42 A A A Frequencies -- 3378.0815 3378.5204 3383.0053 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4932 7.4894 7.4994 IR Inten -- 0.0062 0.0002 43.3057 Raman Activ -- 122.4158 95.4131 0.0158 Depolar (P) -- 0.6497 0.7399 0.7438 Depolar (U) -- 0.7877 0.8505 0.8531 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.03 0.02 -0.03 -0.05 -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 -0.06 0.19 0.09 -0.12 0.35 0.17 0.09 -0.27 -0.13 4 1 -0.04 -0.02 0.23 -0.07 -0.03 0.46 0.06 0.03 -0.37 5 6 0.02 0.03 -0.05 -0.01 -0.01 0.03 -0.01 -0.02 0.04 6 1 -0.06 0.00 0.15 -0.02 0.00 0.04 0.06 0.00 -0.16 7 1 -0.12 -0.35 0.17 0.07 0.19 -0.09 0.09 0.27 -0.13 8 1 -0.07 0.03 0.43 0.04 -0.02 -0.27 0.06 -0.03 -0.36 9 6 -0.01 0.02 0.03 -0.02 0.03 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 0.07 -0.20 -0.10 0.12 -0.34 -0.16 0.09 -0.27 -0.13 12 1 0.04 0.02 -0.24 0.07 0.03 -0.45 0.06 0.03 -0.36 13 6 -0.02 -0.03 0.05 0.01 0.01 -0.03 -0.01 -0.02 0.04 14 1 0.06 0.00 -0.15 0.02 0.00 -0.04 0.06 0.00 -0.16 15 1 0.12 0.35 -0.17 -0.06 -0.19 0.09 0.09 0.26 -0.13 16 1 0.07 -0.03 -0.44 -0.04 0.02 0.26 0.05 -0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.14493 447.40450 730.19642 X 0.99990 -0.00078 -0.01383 Y 0.00078 1.00000 -0.00002 Z 0.01383 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19359 0.11862 Rotational constants (GHZ): 4.59052 4.03380 2.47158 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.8 (Joules/Mol) 95.77171 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.49 569.73 603.15 607.11 715.08 (Kelvin) 759.79 827.03 1260.61 1261.24 1302.48 1308.79 1466.36 1564.18 1578.51 1593.39 1633.51 1636.34 1676.10 1758.11 1794.70 1823.15 1968.08 2002.08 2031.45 2035.00 2266.45 2310.66 2413.84 2416.33 2418.13 2491.93 4746.73 4747.46 4753.64 4756.63 4772.22 4775.94 4852.25 4860.30 4860.93 4867.38 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.887 7.779 Vibration 1 0.642 1.826 2.048 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 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814236D-57 -57.089249 -131.452855 Total V=0 0.129366D+14 13.111819 30.191080 Vib (Bot) 0.217150D-69 -69.663240 -160.405537 Vib (Bot) 1 0.948013D+00 -0.023186 -0.053387 Vib (Bot) 2 0.451435D+00 -0.345405 -0.795324 Vib (Bot) 3 0.419113D+00 -0.377668 -0.869614 Vib (Bot) 4 0.415499D+00 -0.381430 -0.878276 Vib (Bot) 5 0.331561D+00 -0.479437 -1.103944 Vib (Bot) 6 0.303392D+00 -0.517996 -1.192730 Vib (Bot) 7 0.266474D+00 -0.574345 -1.322478 Vib (V=0) 0.345008D+01 0.537829 1.238397 Vib (V=0) 1 0.157179D+01 0.196394 0.452214 Vib (V=0) 2 0.117364D+01 0.069536 0.160112 Vib (V=0) 3 0.115242D+01 0.061612 0.141867 Vib (V=0) 4 0.115011D+01 0.060738 0.139855 Vib (V=0) 5 0.109994D+01 0.041371 0.095259 Vib (V=0) 6 0.108485D+01 0.035369 0.081440 Vib (V=0) 7 0.106658D+01 0.027992 0.064454 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128290D+06 5.108193 11.762049 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026951 -0.000068953 0.000039337 2 6 0.000019831 0.000015473 0.000005579 3 1 0.000022464 0.000010181 -0.000048689 4 1 -0.000028927 0.000030713 0.000014637 5 6 -0.000000534 -0.000002944 -0.000005246 6 1 0.000000025 0.000003948 -0.000001740 7 1 -0.000007319 0.000017568 -0.000004564 8 1 -0.000001243 -0.000004437 -0.000021565 9 6 -0.000001610 -0.000027080 0.000029180 10 6 0.000048900 0.000042900 0.000013618 11 1 -0.000001241 0.000000270 -0.000012186 12 1 -0.000014368 -0.000007416 0.000019413 13 6 0.000003957 -0.000031553 -0.000044181 14 1 -0.000004224 0.000005610 0.000004945 15 1 -0.000009279 -0.000003956 0.000005860 16 1 0.000000518 0.000019677 0.000005603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068953 RMS 0.000022349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017263 RMS 0.000005197 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 --- -0.02906 0.00162 0.00600 0.00600 0.00630 Eigenvalues --- 0.00774 0.00813 0.00881 0.01221 0.01372 Eigenvalues --- 0.01512 0.01623 0.01637 0.01645 0.01731 Eigenvalues --- 0.01981 0.02028 0.02181 0.02330 0.02520 Eigenvalues --- 0.02942 0.03316 0.03756 0.04686 0.06354 Eigenvalues --- 0.06540 0.06802 0.08432 0.20349 0.23354 Eigenvalues --- 0.24014 0.25620 0.26218 0.26926 0.27648 Eigenvalues --- 0.28060 0.29712 0.31524 0.32550 0.32813 Eigenvalues --- 0.38941 0.39027 Eigenvectors required to have negative eigenvalues: R20 R5 R22 R24 R15 1 0.30988 -0.30681 0.20280 0.20279 -0.20040 R6 R7 R17 R25 R23 1 -0.20025 -0.12432 -0.12427 0.12294 0.12294 Angle between quadratic step and forces= 66.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026334 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62534 -0.00002 0.00000 0.00000 0.00000 2.62534 R2 2.03338 -0.00001 0.00000 -0.00005 -0.00005 2.03333 R3 2.02993 0.00002 0.00000 0.00009 0.00009 2.03002 R4 5.05840 -0.00001 0.00000 -0.00006 -0.00006 5.05834 R5 3.81818 0.00001 0.00000 -0.00012 -0.00012 3.81806 R6 4.64349 0.00000 0.00000 -0.00018 -0.00018 4.64331 R7 4.52098 0.00000 0.00000 -0.00028 -0.00028 4.52070 R8 2.62536 0.00001 0.00000 -0.00003 -0.00003 2.62534 R9 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R10 5.05859 0.00000 0.00000 -0.00025 -0.00025 5.05834 R11 5.44046 0.00000 0.00000 0.00008 0.00008 5.44054 R12 5.24865 0.00000 0.00000 -0.00112 -0.00112 5.24753 R13 5.05802 0.00000 0.00000 0.00032 0.00032 5.05834 R14 5.24701 0.00000 0.00000 0.00052 0.00052 5.24753 R15 4.64436 -0.00001 0.00000 -0.00105 -0.00105 4.64331 R16 5.24698 -0.00001 0.00000 0.00055 0.00055 5.24753 R17 4.52030 0.00002 0.00000 0.00040 0.00040 4.52070 R18 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R19 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R20 3.81782 -0.00001 0.00000 0.00025 0.00025 3.81806 R21 5.05843 0.00001 0.00000 -0.00009 -0.00009 5.05834 R22 4.64304 0.00000 0.00000 0.00027 0.00027 4.64331 R23 4.52072 0.00000 0.00000 -0.00002 -0.00002 4.52070 R24 4.64312 0.00000 0.00000 0.00018 0.00018 4.64331 R25 4.52078 -0.00001 0.00000 -0.00008 -0.00008 4.52070 R26 5.24862 0.00000 0.00000 -0.00109 -0.00109 5.24753 R27 2.62534 0.00002 0.00000 0.00000 0.00000 2.62534 R28 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R29 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R30 2.62536 -0.00002 0.00000 -0.00002 -0.00002 2.62534 R31 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R32 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R33 2.03007 -0.00001 0.00000 -0.00005 -0.00005 2.03002 A1 2.07669 0.00001 0.00000 0.00038 0.00038 2.07708 A2 2.07510 -0.00001 0.00000 -0.00036 -0.00036 2.07474 A3 2.22205 0.00000 0.00000 0.00023 0.00023 2.22228 A4 1.98652 0.00000 0.00000 0.00000 0.00000 1.98651 A5 2.28819 -0.00001 0.00000 -0.00056 -0.00056 2.28763 A6 1.52032 -0.00001 0.00000 -0.00051 -0.00051 1.51981 A7 1.49353 -0.00001 0.00000 -0.00056 -0.00056 1.49297 A8 1.43548 0.00001 0.00000 0.00021 0.00021 1.43568 A9 2.14064 0.00000 0.00000 0.00028 0.00028 2.14092 A10 0.85167 -0.00001 0.00000 0.00002 0.00002 0.85169 A11 0.85928 0.00000 0.00000 0.00002 0.00002 0.85930 A12 0.76075 0.00000 0.00000 0.00002 0.00002 0.76077 A13 2.10332 0.00000 0.00000 -0.00018 -0.00018 2.10314 A14 2.06270 0.00000 0.00000 0.00013 0.00013 2.06283 A15 1.67948 0.00000 0.00000 -0.00005 -0.00005 1.67943 A16 1.86649 0.00000 0.00000 -0.00009 -0.00009 1.86640 A17 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A18 1.67951 0.00000 0.00000 -0.00008 -0.00008 1.67943 A19 1.86634 0.00000 0.00000 0.00006 0.00006 1.86640 A20 1.90993 0.00000 0.00000 -0.00031 -0.00031 1.90962 A21 2.13775 0.00000 0.00000 -0.00008 -0.00008 2.13767 A22 1.51558 0.00000 0.00000 -0.00038 -0.00038 1.51520 A23 1.90950 0.00000 0.00000 0.00012 0.00012 1.90962 A24 1.51504 0.00000 0.00000 0.00016 0.00016 1.51520 A25 0.93493 0.00000 0.00000 -0.00004 -0.00004 0.93489 A26 1.03769 0.00000 0.00000 -0.00008 -0.00008 1.03761 A27 0.77031 0.00001 0.00000 0.00010 0.00010 0.77041 A28 0.77046 0.00000 0.00000 -0.00005 -0.00005 0.77041 A29 1.03757 0.00000 0.00000 0.00004 0.00004 1.03761 A30 0.95652 0.00000 0.00000 -0.00001 -0.00001 0.95651 A31 2.07685 0.00000 0.00000 0.00022 0.00022 2.07707 A32 2.07467 0.00000 0.00000 0.00008 0.00008 2.07474 A33 2.22252 0.00000 0.00000 -0.00024 -0.00024 2.22228 A34 1.98658 -0.00001 0.00000 -0.00007 -0.00007 1.98651 A35 2.28760 0.00000 0.00000 0.00003 0.00003 2.28763 A36 1.52012 0.00000 0.00000 -0.00031 -0.00031 1.51981 A37 1.49270 0.00000 0.00000 0.00028 0.00028 1.49297 A38 1.43557 0.00000 0.00000 0.00011 0.00011 1.43569 A39 2.14103 0.00000 0.00000 -0.00011 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0.00015 0.00015 1.90962 A59 0.77052 0.00000 0.00000 -0.00011 -0.00011 0.77041 A60 0.77033 0.00000 0.00000 0.00008 0.00008 0.77041 A61 2.13773 0.00000 0.00000 -0.00006 -0.00006 2.13767 A62 1.03783 0.00000 0.00000 -0.00022 -0.00022 1.03761 A63 0.95672 0.00000 0.00000 -0.00021 -0.00021 0.95651 A64 1.86653 -0.00001 0.00000 -0.00013 -0.00013 1.86640 A65 1.51504 0.00000 0.00000 0.00016 0.00016 1.51520 A66 1.67935 0.00000 0.00000 0.00009 0.00009 1.67943 A67 1.90993 0.00000 0.00000 -0.00030 -0.00030 1.90962 A68 1.86639 0.00001 0.00000 0.00002 0.00002 1.86640 A69 1.51556 0.00000 0.00000 -0.00036 -0.00036 1.51520 A70 2.10325 0.00000 0.00000 -0.00011 -0.00011 2.10314 A71 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A72 2.06273 0.00000 0.00000 0.00009 0.00009 2.06283 A73 0.85155 0.00000 0.00000 0.00013 0.00013 0.85169 A74 0.85945 -0.00001 0.00000 -0.00015 -0.00015 0.85930 A75 2.28774 0.00000 0.00000 -0.00011 -0.00011 2.28763 A76 0.76070 0.00000 0.00000 0.00008 0.00008 0.76077 A77 2.22210 0.00000 0.00000 0.00018 0.00018 2.22228 A78 1.51990 0.00000 0.00000 -0.00009 -0.00009 1.51981 A79 1.43587 0.00000 0.00000 -0.00019 -0.00019 1.43568 A80 1.49302 0.00000 0.00000 -0.00004 -0.00004 1.49297 A81 2.14105 0.00000 0.00000 -0.00013 -0.00013 2.14092 A82 2.07705 0.00000 0.00000 0.00003 0.00003 2.07708 A83 2.07472 0.00000 0.00000 0.00002 0.00002 2.07474 A84 1.98652 0.00000 0.00000 0.00000 0.00000 1.98651 D1 -3.10313 0.00001 0.00000 0.00044 0.00044 -3.10268 D2 -0.31592 0.00001 0.00000 0.00035 0.00035 -0.31556 D3 -2.34023 0.00001 0.00000 0.00071 0.00071 -2.33952 D4 -1.98465 0.00001 0.00000 0.00081 0.00081 -1.98384 D5 0.62463 0.00000 0.00000 0.00040 0.00040 0.62503 D6 -2.87135 0.00000 0.00000 0.00031 0.00031 -2.87103 D7 1.38752 0.00000 0.00000 0.00067 0.00067 1.38819 D8 1.74311 0.00001 0.00000 0.00077 0.00077 1.74388 D9 -1.17507 0.00001 0.00000 0.00026 0.00026 -1.17482 D10 1.61214 0.00000 0.00000 0.00017 0.00017 1.61230 D11 -0.41218 0.00001 0.00000 0.00052 0.00052 -0.41166 D12 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-1.61230 D31 2.33913 0.00000 0.00000 0.00040 0.00040 2.33952 D32 -1.38899 0.00000 0.00000 0.00080 0.00080 -1.38819 D33 0.41080 0.00000 0.00000 0.00085 0.00085 0.41166 D34 1.98331 0.00000 0.00000 0.00053 0.00053 1.98384 D35 -1.74480 0.00001 0.00000 0.00093 0.00093 -1.74388 D36 0.05499 0.00000 0.00000 0.00098 0.00098 0.05597 D37 -2.70537 0.00000 0.00000 0.00041 0.00041 -2.70496 D38 -1.67693 0.00000 0.00000 0.00030 0.00030 -1.67663 D39 -2.15496 0.00000 0.00000 -0.00059 -0.00059 -2.15555 D40 1.43385 0.00000 0.00000 0.00040 0.00040 1.43425 D41 2.46229 0.00000 0.00000 0.00030 0.00030 2.46258 D42 1.98426 0.00000 0.00000 -0.00060 -0.00060 1.98366 D43 -3.10006 0.00000 0.00000 0.00076 0.00076 -3.09930 D44 -2.07163 0.00000 0.00000 0.00066 0.00066 -2.07097 D45 -2.54965 0.00000 0.00000 -0.00024 -0.00024 -2.54989 D46 2.72420 0.00001 0.00000 0.00079 0.00079 2.72499 D47 -2.53055 0.00000 0.00000 0.00068 0.00068 -2.52986 D48 -3.00857 0.00001 0.00000 -0.00021 -0.00021 -3.00879 D49 -2.41932 -0.00001 0.00000 -0.00033 -0.00033 -2.41965 D50 2.41966 0.00000 0.00000 -0.00001 -0.00001 2.41965 D51 -3.14096 0.00000 0.00000 -0.00064 -0.00064 3.14159 D52 3.14135 -0.00001 0.00000 0.00024 0.00024 -3.14159 D53 1.69715 -0.00001 0.00000 0.00056 0.00056 1.69770 D54 2.41972 0.00000 0.00000 -0.00007 -0.00007 2.41965 D55 -1.69787 -0.00001 0.00000 0.00017 0.00017 -1.69770 D56 3.14111 -0.00001 0.00000 0.00049 0.00049 -3.14159 D57 -2.41951 0.00000 0.00000 -0.00014 -0.00014 -2.41965 D58 2.70505 0.00000 0.00000 -0.00009 -0.00009 2.70496 D59 1.67684 0.00000 0.00000 -0.00020 -0.00020 1.67663 D60 2.15607 0.00000 0.00000 -0.00052 -0.00052 2.15555 D61 -1.43419 0.00000 0.00000 -0.00006 -0.00006 -1.43425 D62 -2.46240 0.00000 0.00000 -0.00018 -0.00018 -2.46258 D63 -1.98317 0.00000 0.00000 -0.00049 -0.00049 -1.98366 D64 3.09888 0.00000 0.00000 0.00042 0.00042 3.09930 D65 2.07066 0.00000 0.00000 0.00031 0.00031 2.07097 D66 2.54990 0.00000 0.00000 -0.00001 -0.00001 2.54989 D67 -2.72548 0.00000 0.00000 0.00049 0.00049 -2.72499 D68 2.52949 0.00000 0.00000 0.00037 0.00037 2.52987 D69 3.00873 0.00000 0.00000 0.00006 0.00006 3.00879 D70 0.90259 0.00000 0.00000 0.00023 0.00023 0.90281 D71 -0.90283 0.00001 0.00000 0.00002 0.00002 -0.90281 D72 -2.54941 0.00000 0.00000 -0.00048 -0.00048 -2.54989 D73 -3.00822 0.00000 0.00000 -0.00056 -0.00056 -3.00879 D74 -2.15472 0.00000 0.00000 -0.00083 -0.00083 -2.15555 D75 1.98453 0.00000 0.00000 -0.00087 -0.00087 1.98366 D76 -3.09998 0.00001 0.00000 0.00068 0.00068 -3.09930 D77 2.72439 0.00000 0.00000 0.00059 0.00059 2.72499 D78 -2.70529 0.00001 0.00000 0.00033 0.00033 -2.70496 D79 1.43396 0.00000 0.00000 0.00029 0.00029 1.43425 D80 -2.07160 0.00000 0.00000 0.00063 0.00063 -2.07097 D81 -2.53041 0.00000 0.00000 0.00055 0.00055 -2.52986 D82 -1.67691 0.00000 0.00000 0.00028 0.00028 -1.67663 D83 2.46234 0.00000 0.00000 0.00024 0.00024 2.46258 D84 2.02891 -0.00001 0.00000 0.00050 0.00050 2.02941 D85 -2.02879 0.00000 0.00000 -0.00061 -0.00061 -2.02941 D86 0.41069 0.00001 0.00000 0.00096 0.00096 0.41166 D87 0.05498 0.00000 0.00000 0.00099 0.00099 0.05597 D88 1.17394 0.00001 0.00000 0.00088 0.00088 1.17482 D89 -1.61317 0.00001 0.00000 0.00086 0.00086 -1.61230 D90 2.33911 0.00000 0.00000 0.00041 0.00041 2.33952 D91 1.98341 0.00000 0.00000 0.00043 0.00043 1.98384 D92 3.10236 0.00001 0.00000 0.00033 0.00033 3.10268 D93 0.31526 0.00000 0.00000 0.00031 0.00031 0.31556 D94 -1.38890 0.00000 0.00000 0.00071 0.00071 -1.38819 D95 -1.74461 0.00000 0.00000 0.00073 0.00073 -1.74388 D96 -0.62566 0.00001 0.00000 0.00062 0.00062 -0.62503 D97 2.87043 0.00001 0.00000 0.00061 0.00061 2.87103 D98 -0.41209 0.00000 0.00000 0.00044 0.00044 -0.41166 D99 -2.33992 0.00000 0.00000 0.00040 0.00040 -2.33952 D100 1.38788 0.00000 0.00000 0.00031 0.00031 1.38819 D101 -0.05652 0.00000 0.00000 0.00055 0.00055 -0.05597 D102 -1.98435 0.00000 0.00000 0.00051 0.00051 -1.98384 D103 1.74345 0.00000 0.00000 0.00043 0.00043 1.74388 D104 -1.17498 0.00000 0.00000 0.00017 0.00017 -1.17482 D105 -3.10281 0.00000 0.00000 0.00012 0.00012 -3.10268 D106 0.62499 0.00000 0.00000 0.00004 0.00004 0.62503 D107 1.61214 0.00000 0.00000 0.00017 0.00017 1.61230 D108 -0.31569 0.00000 0.00000 0.00012 0.00012 -0.31556 D109 -2.87108 0.00000 0.00000 0.00004 0.00004 -2.87103 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001564 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-9.355219D-08 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) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6768 -DE/DX = 0.0 ! ! R5 R(1,13) 2.0205 -DE/DX = 0.0 ! ! R6 R(1,15) 2.4572 -DE/DX = 0.0 ! ! R7 R(1,16) 2.3924 -DE/DX = 0.0 ! ! R8 R(2,5) 1.3893 -DE/DX = 0.0 ! ! R9 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6769 -DE/DX = 0.0 ! ! R11 R(2,10) 2.879 -DE/DX = 0.0 ! ! R12 R(2,12) 2.7775 -DE/DX = 0.0 ! ! R13 R(2,13) 2.6766 -DE/DX = 0.0 ! ! R14 R(2,16) 2.7766 -DE/DX = 0.0 ! ! R15 R(3,13) 2.4577 -DE/DX = 0.0 ! ! R16 R(4,10) 2.7766 -DE/DX = 0.0 ! ! R17 R(4,13) 2.392 -DE/DX = 0.0 ! ! R18 R(5,7) 1.076 -DE/DX = 0.0 ! ! R19 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R20 R(5,9) 2.0203 -DE/DX = 0.0 ! ! R21 R(5,10) 2.6768 -DE/DX = 0.0 ! ! R22 R(5,11) 2.457 -DE/DX = 0.0 ! ! R23 R(5,12) 2.3923 -DE/DX = 0.0 ! ! R24 R(7,9) 2.457 -DE/DX = 0.0 ! ! R25 R(8,9) 2.3923 -DE/DX = 0.0 ! ! R26 R(8,10) 2.7774 -DE/DX = 0.0 ! ! R27 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R28 R(9,11) 1.076 -DE/DX = 0.0 ! ! R29 R(9,12) 1.0742 -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) 118.9857 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8945 -DE/DX = 0.0 ! ! A3 A(2,1,15) 127.3139 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.819 -DE/DX = 0.0 ! ! A5 A(3,1,10) 131.1037 -DE/DX = 0.0 ! ! A6 A(3,1,15) 87.1077 -DE/DX = 0.0 ! ! A7 A(3,1,16) 85.5731 -DE/DX = 0.0 ! ! A8 A(4,1,15) 82.2468 -DE/DX = 0.0 ! ! A9 A(4,1,16) 122.6494 -DE/DX = 0.0 ! ! A10 A(10,1,15) 48.797 -DE/DX = 0.0 ! ! A11 A(10,1,16) 49.2333 -DE/DX = 0.0 ! ! A12 A(15,1,16) 43.5877 -DE/DX = 0.0 ! ! A13 A(1,2,5) 120.5112 -DE/DX = 0.0 ! ! A14 A(1,2,6) 118.184 -DE/DX = 0.0 ! ! A15 A(1,2,9) 96.2273 -DE/DX = 0.0 ! ! A16 A(1,2,12) 106.9422 -DE/DX = 0.0 ! ! A17 A(5,2,6) 118.1904 -DE/DX = 0.0 ! ! A18 A(5,2,13) 96.2289 -DE/DX = 0.0 ! ! A19 A(5,2,16) 106.9335 -DE/DX = 0.0 ! ! A20 A(6,2,9) 109.4311 -DE/DX = 0.0 ! ! A21 A(6,2,10) 122.484 -DE/DX = 0.0 ! ! A22 A(6,2,12) 86.8362 -DE/DX = 0.0 ! ! A23 A(6,2,13) 109.4062 -DE/DX = 0.0 ! ! A24 A(6,2,16) 86.8054 -DE/DX = 0.0 ! ! A25 A(9,2,13) 53.5677 -DE/DX = 0.0 ! ! A26 A(9,2,16) 59.4551 -DE/DX = 0.0 ! ! A27 A(10,2,12) 44.1352 -DE/DX = 0.0 ! ! A28 A(10,2,16) 44.1439 -DE/DX = 0.0 ! ! A29 A(12,2,13) 59.4484 -DE/DX = 0.0 ! ! A30 A(12,2,16) 54.8048 -DE/DX = 0.0 ! ! A31 A(2,5,7) 118.9948 -DE/DX = 0.0 ! ! A32 A(2,5,8) 118.8696 -DE/DX = 0.0 ! ! A33 A(2,5,11) 127.3409 -DE/DX = 0.0 ! ! A34 A(7,5,8) 113.8228 -DE/DX = 0.0 ! ! A35 A(7,5,10) 131.0698 -DE/DX = 0.0 ! ! A36 A(7,5,11) 87.0964 -DE/DX = 0.0 ! ! A37 A(7,5,12) 85.5254 -DE/DX = 0.0 ! ! A38 A(8,5,11) 82.2523 -DE/DX = 0.0 ! ! A39 A(8,5,12) 122.6717 -DE/DX = 0.0 ! ! A40 A(10,5,11) 48.7982 -DE/DX = 0.0 ! ! A41 A(10,5,12) 49.2314 -DE/DX = 0.0 ! ! A42 A(11,5,12) 43.5898 -DE/DX = 0.0 ! ! A43 A(2,9,7) 48.7942 -DE/DX = 0.0 ! ! A44 A(2,9,8) 49.2315 -DE/DX = 0.0 ! ! A45 A(2,9,11) 131.0667 -DE/DX = 0.0 ! ! A46 A(7,9,8) 43.591 -DE/DX = 0.0 ! ! A47 A(7,9,10) 127.3362 -DE/DX = 0.0 ! ! A48 A(7,9,11) 87.0945 -DE/DX = 0.0 ! ! A49 A(7,9,12) 82.249 -DE/DX = 0.0 ! ! A50 A(8,9,11) 85.5256 -DE/DX = 0.0 ! ! A51 A(8,9,12) 122.6701 -DE/DX = 0.0 ! ! A52 A(10,9,11) 119.0071 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.8662 -DE/DX = 0.0 ! ! A54 A(11,9,12) 113.818 -DE/DX = 0.0 ! ! A55 A(1,10,5) 53.5677 -DE/DX = 0.0 ! ! A56 A(1,10,8) 59.4498 -DE/DX = 0.0 ! ! A57 A(1,10,9) 96.2319 -DE/DX = 0.0 ! ! A58 A(1,10,14) 109.4047 -DE/DX = 0.0 ! ! A59 A(2,10,4) 44.1476 -DE/DX = 0.0 ! ! A60 A(2,10,8) 44.1366 -DE/DX = 0.0 ! ! A61 A(2,10,14) 122.4826 -DE/DX = 0.0 ! ! A62 A(4,10,5) 59.4635 -DE/DX = 0.0 ! ! A63 A(4,10,8) 54.8159 -DE/DX = 0.0 ! ! A64 A(4,10,9) 106.9445 -DE/DX = 0.0 ! ! A65 A(4,10,14) 86.8053 -DE/DX = 0.0 ! ! A66 A(5,10,13) 96.2194 -DE/DX = 0.0 ! ! A67 A(5,10,14) 109.4307 -DE/DX = 0.0 ! ! A68 A(8,10,13) 106.9361 -DE/DX = 0.0 ! ! A69 A(8,10,14) 86.8353 -DE/DX = 0.0 ! ! A70 A(9,10,13) 120.5073 -DE/DX = 0.0 ! ! A71 A(9,10,14) 118.1907 -DE/DX = 0.0 ! ! A72 A(13,10,14) 118.186 -DE/DX = 0.0 ! ! A73 A(2,13,3) 48.7904 -DE/DX = 0.0 ! ! A74 A(2,13,4) 49.2428 -DE/DX = 0.0 ! ! A75 A(2,13,15) 131.0778 -DE/DX = 0.0 ! ! A76 A(3,13,4) 43.5847 -DE/DX = 0.0 ! ! A77 A(3,13,10) 127.317 -DE/DX = 0.0 ! ! A78 A(3,13,15) 87.0839 -DE/DX = 0.0 ! ! A79 A(3,13,16) 82.2694 -DE/DX = 0.0 ! ! A80 A(4,13,15) 85.5437 -DE/DX = 0.0 ! ! A81 A(4,13,16) 122.673 -DE/DX = 0.0 ! ! A82 A(10,13,15) 119.006 -DE/DX = 0.0 ! ! A83 A(10,13,16) 118.873 -DE/DX = 0.0 ! ! A84 A(15,13,16) 113.8189 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -177.7961 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -18.1008 -DE/DX = 0.0 ! ! D3 D(3,1,2,9) -134.0855 -DE/DX = 0.0 ! ! D4 D(3,1,2,12) -113.7119 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) 35.7885 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) -164.5162 -DE/DX = 0.0 ! ! D7 D(4,1,2,9) 79.4991 -DE/DX = 0.0 ! ! D8 D(4,1,2,12) 99.8727 -DE/DX = 0.0 ! ! D9 D(15,1,2,5) -67.3267 -DE/DX = 0.0 ! ! D10 D(15,1,2,6) 92.3686 -DE/DX = 0.0 ! ! D11 D(15,1,2,9) -23.6161 -DE/DX = 0.0 ! ! D12 D(15,1,2,12) -3.2425 -DE/DX = 0.0 ! ! D13 D(3,1,10,5) 146.0742 -DE/DX = 0.0 ! ! D14 D(3,1,10,8) 172.3632 -DE/DX = 0.0 ! ! D15 D(3,1,10,9) 123.5088 -DE/DX = 0.0 ! ! D16 D(3,1,10,14) -113.6508 -DE/DX = 0.0 ! ! D17 D(15,1,10,5) 177.5487 -DE/DX = 0.0 ! ! D18 D(15,1,10,8) -156.1623 -DE/DX = 0.0 ! ! D19 D(15,1,10,9) 154.9833 -DE/DX = 0.0 ! ! D20 D(15,1,10,14) -82.1763 -DE/DX = 0.0 ! ! D21 D(16,1,10,5) 118.6305 -DE/DX = 0.0 ! ! D22 D(16,1,10,8) 144.9195 -DE/DX = 0.0 ! ! D23 D(16,1,10,9) 96.0651 -DE/DX = 0.0 ! ! D24 D(16,1,10,14) -141.0945 -DE/DX = 0.0 ! ! D25 D(1,2,5,7) 177.7578 -DE/DX = 0.0 ! ! D26 D(1,2,5,8) -35.8476 -DE/DX = 0.0 ! ! D27 D(1,2,5,11) 67.2729 -DE/DX = 0.0 ! ! D28 D(6,2,5,7) 18.0637 -DE/DX = 0.0 ! ! D29 D(6,2,5,8) 164.4584 -DE/DX = 0.0 ! ! D30 D(6,2,5,11) -92.4211 -DE/DX = 0.0 ! ! D31 D(13,2,5,7) 134.0221 -DE/DX = 0.0 ! ! D32 D(13,2,5,8) -79.5832 -DE/DX = 0.0 ! ! D33 D(13,2,5,11) 23.5373 -DE/DX = 0.0 ! ! D34 D(16,2,5,7) 113.6355 -DE/DX = 0.0 ! ! D35 D(16,2,5,8) -99.9699 -DE/DX = 0.0 ! ! D36 D(16,2,5,11) 3.1507 -DE/DX = 0.0 ! ! D37 D(1,2,9,7) -155.0064 -DE/DX = 0.0 ! ! D38 D(1,2,9,8) -96.0813 -DE/DX = 0.0 ! ! D39 D(1,2,9,11) -123.4702 -DE/DX = 0.0 ! ! D40 D(6,2,9,7) 82.1535 -DE/DX = 0.0 ! ! D41 D(6,2,9,8) 141.0786 -DE/DX = 0.0 ! ! D42 D(6,2,9,11) 113.6897 -DE/DX = 0.0 ! ! D43 D(13,2,9,7) -177.6206 -DE/DX = 0.0 ! ! D44 D(13,2,9,8) -118.6955 -DE/DX = 0.0 ! ! D45 D(13,2,9,11) -146.0844 -DE/DX = 0.0 ! ! D46 D(16,2,9,7) 156.0852 -DE/DX = 0.0 ! ! D47 D(16,2,9,8) -144.9897 -DE/DX = 0.0 ! ! D48 D(16,2,9,11) -172.3786 -DE/DX = 0.0 ! ! D49 D(6,2,10,4) -138.6168 -DE/DX = 0.0 ! ! D50 D(6,2,10,8) 138.6361 -DE/DX = 0.0 ! ! D51 D(6,2,10,14) 180.0364 -DE/DX = 0.0 ! ! D52 D(12,2,10,4) -180.0136 -DE/DX = 0.0 ! ! D53 D(12,2,10,8) 97.2393 -DE/DX = 0.0 ! ! D54 D(12,2,10,14) 138.6396 -DE/DX = 0.0 ! ! D55 D(16,2,10,4) -97.2808 -DE/DX = 0.0 ! ! D56 D(16,2,10,8) -180.0279 -DE/DX = 0.0 ! ! D57 D(16,2,10,14) -138.6276 -DE/DX = 0.0 ! ! D58 D(5,2,13,3) 154.9881 -DE/DX = 0.0 ! ! D59 D(5,2,13,4) 96.0756 -DE/DX = 0.0 ! ! D60 D(5,2,13,15) 123.5338 -DE/DX = 0.0 ! ! D61 D(6,2,13,3) -82.1728 -DE/DX = 0.0 ! ! D62 D(6,2,13,4) -141.0853 -DE/DX = 0.0 ! ! D63 D(6,2,13,15) -113.6271 -DE/DX = 0.0 ! ! D64 D(9,2,13,3) 177.5527 -DE/DX = 0.0 ! ! D65 D(9,2,13,4) 118.6403 -DE/DX = 0.0 ! ! D66 D(9,2,13,15) 146.0985 -DE/DX = 0.0 ! ! D67 D(12,2,13,3) -156.1583 -DE/DX = 0.0 ! ! D68 D(12,2,13,4) 144.9293 -DE/DX = 0.0 ! ! D69 D(12,2,13,15) 172.3875 -DE/DX = 0.0 ! ! D70 D(13,2,16,1) 51.7145 -DE/DX = 0.0 ! ! D71 D(1,4,10,13) -51.7285 -DE/DX = 0.0 ! ! D72 D(7,5,10,1) -146.0707 -DE/DX = 0.0 ! ! D73 D(7,5,10,4) -172.3586 -DE/DX = 0.0 ! ! D74 D(7,5,10,13) -123.4566 -DE/DX = 0.0 ! ! D75 D(7,5,10,14) 113.7051 -DE/DX = 0.0 ! ! D76 D(11,5,10,1) -177.6158 -DE/DX = 0.0 ! ! D77 D(11,5,10,4) 156.0963 -DE/DX = 0.0 ! ! D78 D(11,5,10,13) -155.0018 -DE/DX = 0.0 ! ! D79 D(11,5,10,14) 82.1599 -DE/DX = 0.0 ! ! D80 D(12,5,10,1) -118.6941 -DE/DX = 0.0 ! ! D81 D(12,5,10,4) -144.982 -DE/DX = 0.0 ! ! D82 D(12,5,10,13) -96.0801 -DE/DX = 0.0 ! ! D83 D(12,5,10,14) 141.0816 -DE/DX = 0.0 ! ! D84 D(9,5,12,2) 116.2477 -DE/DX = 0.0 ! ! D85 D(5,8,9,10) -116.2414 -DE/DX = 0.0 ! ! D86 D(7,9,10,1) 23.5309 -DE/DX = 0.0 ! ! D87 D(7,9,10,4) 3.1504 -DE/DX = 0.0 ! ! D88 D(7,9,10,13) 67.2616 -DE/DX = 0.0 ! ! D89 D(7,9,10,14) -92.4276 -DE/DX = 0.0 ! ! D90 D(11,9,10,1) 134.0214 -DE/DX = 0.0 ! ! D91 D(11,9,10,4) 113.6408 -DE/DX = 0.0 ! ! D92 D(11,9,10,13) 177.752 -DE/DX = 0.0 ! ! D93 D(11,9,10,14) 18.0628 -DE/DX = 0.0 ! ! D94 D(12,9,10,1) -79.5781 -DE/DX = 0.0 ! ! D95 D(12,9,10,4) -99.9586 -DE/DX = 0.0 ! ! D96 D(12,9,10,13) -35.8474 -DE/DX = 0.0 ! ! D97 D(12,9,10,14) 164.4633 -DE/DX = 0.0 ! ! D98 D(5,10,13,3) -23.6112 -DE/DX = 0.0 ! ! D99 D(5,10,13,15) -134.0675 -DE/DX = 0.0 ! ! D100 D(5,10,13,16) 79.5196 -DE/DX = 0.0 ! ! D101 D(8,10,13,3) -3.2386 -DE/DX = 0.0 ! ! D102 D(8,10,13,15) -113.6949 -DE/DX = 0.0 ! ! D103 D(8,10,13,16) 99.8922 -DE/DX = 0.0 ! ! D104 D(9,10,13,3) -67.3215 -DE/DX = 0.0 ! ! D105 D(9,10,13,15) -177.7778 -DE/DX = 0.0 ! ! D106 D(9,10,13,16) 35.8093 -DE/DX = 0.0 ! ! D107 D(14,10,13,3) 92.3686 -DE/DX = 0.0 ! ! D108 D(14,10,13,15) -18.0877 -DE/DX = 0.0 ! ! D109 D(14,10,13,16) -164.5006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-265|Freq|RHF|3-21G|C6H10|SMW110|28-Oct-2012|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Chair OptFreq 3 -21G||0,1|C,0.8811890505,0.2512227114,1.3318313805|C,-0.357940856,-0.3 744966711,1.3875413252|H,1.6987363172,-0.159660527,1.8980505888|H,0.91 89036212,1.3197568628,1.2283757358|C,-1.4232770514,0.1020457699,0.6338 363914|H,-0.3989489228,-1.3900832893,1.7402023499|H,-2.3620020155,-0.4 22776284,0.6674721997|H,-1.5236006152,1.1618342936,0.489669877|C,-0.82 57969299,-0.327320183,-1.2477268202|C,0.4135975447,0.2978756009,-1.303 3885203|H,-1.6435658342,0.0840626995,-1.813195087|H,-0.8634320395,-1.3 959997766,-1.1453096473|C,1.4786722059,-0.1792467121,-0.5496878975|H,0 .4551490905,1.3134996571,-1.6558579535|H,2.4178326745,0.3448066221,-0. 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WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 28 21:42:38 2012.