Entering Link 1 = C:\G09W\l1.exe PID= 2624. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 13-Feb-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\nfs08\Y3 Computational\Module3\Part1\Cope\chair_ts_ber ny.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_ts_berny -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.88876 2.20812 -0.77778 C -4.23781 2.92524 0.21732 H -5.89884 2.43295 -1.05892 H -4.39781 1.40504 -1.29496 C -2.93354 2.68519 0.629 H -4.77968 3.71827 0.7015 H -2.47587 3.26811 1.40398 H -2.34481 1.90597 0.18218 C -3.03033 1.21 2.2267 C -3.73359 0.55593 1.22378 H -2.00447 0.97623 2.43359 H -3.49562 1.97017 2.82593 C -5.06125 0.8098 0.90581 H -3.21616 -0.19727 0.65642 H -5.56 0.27556 0.12116 H -5.6281 1.54996 1.43898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3886 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0723 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.074 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.1953 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.2346 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.4277 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.3886 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.0756 calculate D2E/DX2 analytically ! ! R9 R(2,10) 2.6231 calculate D2E/DX2 analytically ! ! R10 R(2,13) 2.3722 calculate D2E/DX2 analytically ! ! R11 R(2,16) 2.3058 calculate D2E/DX2 analytically ! ! R12 R(3,13) 2.6826 calculate D2E/DX2 analytically ! ! R13 R(4,10) 2.7397 calculate D2E/DX2 analytically ! ! R14 R(4,13) 2.3744 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0723 calculate D2E/DX2 analytically ! ! R16 R(5,8) 1.074 calculate D2E/DX2 analytically ! ! R17 R(5,9) 2.1767 calculate D2E/DX2 analytically ! ! R18 R(5,10) 2.3511 calculate D2E/DX2 analytically ! ! R19 R(5,11) 2.6533 calculate D2E/DX2 analytically ! ! R20 R(5,12) 2.3777 calculate D2E/DX2 analytically ! ! R21 R(7,9) 2.2848 calculate D2E/DX2 analytically ! ! R22 R(8,9) 2.2659 calculate D2E/DX2 analytically ! ! R23 R(8,10) 2.1991 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.3886 calculate D2E/DX2 analytically ! ! R25 R(9,11) 1.0723 calculate D2E/DX2 analytically ! ! R26 R(9,12) 1.074 calculate D2E/DX2 analytically ! ! R27 R(10,13) 1.3886 calculate D2E/DX2 analytically ! ! R28 R(10,14) 1.0756 calculate D2E/DX2 analytically ! ! R29 R(13,15) 1.0723 calculate D2E/DX2 analytically ! ! R30 R(13,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4112 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1287 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 107.4067 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 117.4601 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 90.2202 calculate D2E/DX2 analytically ! ! A6 A(3,1,16) 90.5368 calculate D2E/DX2 analytically ! ! A7 A(4,1,15) 71.6 calculate D2E/DX2 analytically ! ! A8 A(4,1,16) 112.0986 calculate D2E/DX2 analytically ! ! A9 A(15,1,16) 46.1109 calculate D2E/DX2 analytically ! ! A10 A(1,2,5) 124.2972 calculate D2E/DX2 analytically ! ! A11 A(1,2,6) 117.8514 calculate D2E/DX2 analytically ! ! A12 A(1,2,10) 84.1806 calculate D2E/DX2 analytically ! ! A13 A(5,2,6) 117.8514 calculate D2E/DX2 analytically ! ! A14 A(5,2,13) 94.9241 calculate D2E/DX2 analytically ! ! A15 A(5,2,16) 107.8275 calculate D2E/DX2 analytically ! ! A16 A(6,2,10) 126.162 calculate D2E/DX2 analytically ! ! A17 A(6,2,13) 110.6083 calculate D2E/DX2 analytically ! ! A18 A(6,2,16) 84.1174 calculate D2E/DX2 analytically ! ! A19 A(10,2,16) 51.2363 calculate D2E/DX2 analytically ! ! A20 A(1,4,10) 84.2534 calculate D2E/DX2 analytically ! ! A21 A(2,5,7) 121.4112 calculate D2E/DX2 analytically ! ! A22 A(2,5,8) 121.1287 calculate D2E/DX2 analytically ! ! A23 A(2,5,9) 107.0372 calculate D2E/DX2 analytically ! ! A24 A(2,5,11) 129.9306 calculate D2E/DX2 analytically ! ! A25 A(2,5,12) 95.9621 calculate D2E/DX2 analytically ! ! A26 A(7,5,8) 117.4601 calculate D2E/DX2 analytically ! ! A27 A(7,5,10) 117.0475 calculate D2E/DX2 analytically ! ! A28 A(7,5,11) 73.0909 calculate D2E/DX2 analytically ! ! A29 A(7,5,12) 66.2096 calculate D2E/DX2 analytically ! ! A30 A(8,5,11) 67.8958 calculate D2E/DX2 analytically ! ! A31 A(8,5,12) 107.2059 calculate D2E/DX2 analytically ! ! A32 A(10,5,11) 50.4901 calculate D2E/DX2 analytically ! ! A33 A(10,5,12) 54.0893 calculate D2E/DX2 analytically ! ! A34 A(11,5,12) 42.3276 calculate D2E/DX2 analytically ! ! A35 A(7,9,8) 47.5453 calculate D2E/DX2 analytically ! ! A36 A(7,9,10) 106.6859 calculate D2E/DX2 analytically ! ! A37 A(7,9,11) 91.9304 calculate D2E/DX2 analytically ! ! A38 A(7,9,12) 70.6373 calculate D2E/DX2 analytically ! ! A39 A(8,9,11) 87.2267 calculate D2E/DX2 analytically ! ! A40 A(8,9,12) 114.6515 calculate D2E/DX2 analytically ! ! A41 A(10,9,11) 121.4112 calculate D2E/DX2 analytically ! ! A42 A(10,9,12) 121.1287 calculate D2E/DX2 analytically ! ! A43 A(11,9,12) 117.4601 calculate D2E/DX2 analytically ! ! A44 A(2,10,4) 47.2134 calculate D2E/DX2 analytically ! ! A45 A(2,10,8) 52.0605 calculate D2E/DX2 analytically ! ! A46 A(2,10,9) 87.0778 calculate D2E/DX2 analytically ! ! A47 A(2,10,14) 121.5054 calculate D2E/DX2 analytically ! ! A48 A(4,10,5) 64.4845 calculate D2E/DX2 analytically ! ! A49 A(4,10,8) 61.7976 calculate D2E/DX2 analytically ! ! A50 A(4,10,9) 129.8507 calculate D2E/DX2 analytically ! ! A51 A(4,10,14) 81.2992 calculate D2E/DX2 analytically ! ! A52 A(5,10,13) 95.8458 calculate D2E/DX2 analytically ! ! A53 A(5,10,14) 109.697 calculate D2E/DX2 analytically ! ! A54 A(8,10,13) 112.5259 calculate D2E/DX2 analytically ! ! A55 A(8,10,14) 82.892 calculate D2E/DX2 analytically ! ! A56 A(9,10,13) 124.2972 calculate D2E/DX2 analytically ! ! A57 A(9,10,14) 117.8514 calculate D2E/DX2 analytically ! ! A58 A(13,10,14) 117.8514 calculate D2E/DX2 analytically ! ! A59 A(1,13,10) 102.5289 calculate D2E/DX2 analytically ! ! A60 A(2,13,3) 49.9266 calculate D2E/DX2 analytically ! ! A61 A(2,13,4) 53.8741 calculate D2E/DX2 analytically ! ! A62 A(2,13,15) 113.1645 calculate D2E/DX2 analytically ! ! A63 A(3,13,4) 41.9884 calculate D2E/DX2 analytically ! ! A64 A(3,13,10) 125.2295 calculate D2E/DX2 analytically ! ! A65 A(3,13,15) 67.6848 calculate D2E/DX2 analytically ! ! A66 A(3,13,16) 77.3968 calculate D2E/DX2 analytically ! ! A67 A(4,13,15) 64.9524 calculate D2E/DX2 analytically ! ! A68 A(4,13,16) 115.7754 calculate D2E/DX2 analytically ! ! A69 A(10,13,15) 121.4112 calculate D2E/DX2 analytically ! ! A70 A(10,13,16) 121.1287 calculate D2E/DX2 analytically ! ! A71 A(15,13,16) 117.4601 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 179.9589 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0028 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,10) 128.099 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) 0.0137 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) -179.9424 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,10) -51.8462 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,5) 78.6459 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,6) -101.3103 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,10) 26.7859 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,10) 48.8324 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,10) -131.1149 calculate D2E/DX2 analytically ! ! D12 D(15,1,4,10) -50.8046 calculate D2E/DX2 analytically ! ! D13 D(16,1,4,10) -28.2647 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,7) -179.9548 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,8) -0.014 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,9) -89.2791 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,11) -86.1289 calculate D2E/DX2 analytically ! ! D18 D(1,2,5,12) -114.2512 calculate D2E/DX2 analytically ! ! D19 D(6,2,5,7) 0.0013 calculate D2E/DX2 analytically ! ! D20 D(6,2,5,8) 179.9421 calculate D2E/DX2 analytically ! ! D21 D(6,2,5,9) 90.677 calculate D2E/DX2 analytically ! ! D22 D(6,2,5,11) 93.8272 calculate D2E/DX2 analytically ! ! D23 D(6,2,5,12) 65.705 calculate D2E/DX2 analytically ! ! D24 D(13,2,5,7) -116.4277 calculate D2E/DX2 analytically ! ! D25 D(13,2,5,8) 63.5131 calculate D2E/DX2 analytically ! ! D26 D(13,2,5,9) -25.7521 calculate D2E/DX2 analytically ! ! D27 D(13,2,5,11) -22.6018 calculate D2E/DX2 analytically ! ! D28 D(13,2,5,12) -50.7241 calculate D2E/DX2 analytically ! ! D29 D(16,2,5,7) -92.7591 calculate D2E/DX2 analytically ! ! D30 D(16,2,5,8) 87.1817 calculate D2E/DX2 analytically ! ! D31 D(16,2,5,9) -2.0835 calculate D2E/DX2 analytically ! ! D32 D(16,2,5,11) 1.0668 calculate D2E/DX2 analytically ! ! D33 D(16,2,5,12) -27.0555 calculate D2E/DX2 analytically ! ! D34 D(1,2,10,4) 21.0721 calculate D2E/DX2 analytically ! ! D35 D(1,2,10,8) 105.6241 calculate D2E/DX2 analytically ! ! D36 D(1,2,10,9) 178.2224 calculate D2E/DX2 analytically ! ! D37 D(1,2,10,14) 57.0658 calculate D2E/DX2 analytically ! ! D38 D(6,2,10,4) 141.5474 calculate D2E/DX2 analytically ! ! D39 D(6,2,10,8) -133.9007 calculate D2E/DX2 analytically ! ! D40 D(6,2,10,9) -61.3023 calculate D2E/DX2 analytically ! ! D41 D(6,2,10,14) 177.5411 calculate D2E/DX2 analytically ! ! D42 D(16,2,10,4) 100.1103 calculate D2E/DX2 analytically ! ! D43 D(16,2,10,8) -175.3378 calculate D2E/DX2 analytically ! ! D44 D(16,2,10,9) -102.7394 calculate D2E/DX2 analytically ! ! D45 D(16,2,10,14) 136.104 calculate D2E/DX2 analytically ! ! D46 D(5,2,13,3) -151.5395 calculate D2E/DX2 analytically ! ! D47 D(5,2,13,4) -97.5896 calculate D2E/DX2 analytically ! ! D48 D(5,2,13,15) -125.6541 calculate D2E/DX2 analytically ! ! D49 D(6,2,13,3) 86.2274 calculate D2E/DX2 analytically ! ! D50 D(6,2,13,4) 140.1773 calculate D2E/DX2 analytically ! ! D51 D(6,2,13,15) 112.1128 calculate D2E/DX2 analytically ! ! D52 D(13,2,16,1) -58.7173 calculate D2E/DX2 analytically ! ! D53 D(1,4,10,2) -27.6983 calculate D2E/DX2 analytically ! ! D54 D(1,4,10,5) -60.4417 calculate D2E/DX2 analytically ! ! D55 D(1,4,10,8) -90.6794 calculate D2E/DX2 analytically ! ! D56 D(1,4,10,9) -58.0394 calculate D2E/DX2 analytically ! ! D57 D(1,4,10,14) -177.2408 calculate D2E/DX2 analytically ! ! D58 D(7,5,10,4) 171.6722 calculate D2E/DX2 analytically ! ! D59 D(7,5,10,13) 118.8761 calculate D2E/DX2 analytically ! ! D60 D(7,5,10,14) -118.7487 calculate D2E/DX2 analytically ! ! D61 D(11,5,10,4) -155.9263 calculate D2E/DX2 analytically ! ! D62 D(11,5,10,13) 151.2776 calculate D2E/DX2 analytically ! ! D63 D(11,5,10,14) -86.3472 calculate D2E/DX2 analytically ! ! D64 D(12,5,10,4) 149.9447 calculate D2E/DX2 analytically ! ! D65 D(12,5,10,13) 97.1487 calculate D2E/DX2 analytically ! ! D66 D(12,5,10,14) -140.4762 calculate D2E/DX2 analytically ! ! D67 D(5,8,9,10) 106.5102 calculate D2E/DX2 analytically ! ! D68 D(7,9,10,2) -21.4297 calculate D2E/DX2 analytically ! ! D69 D(7,9,10,4) 0.3603 calculate D2E/DX2 analytically ! ! D70 D(7,9,10,13) -77.0822 calculate D2E/DX2 analytically ! ! D71 D(7,9,10,14) 102.9617 calculate D2E/DX2 analytically ! ! D72 D(11,9,10,2) -124.3885 calculate D2E/DX2 analytically ! ! D73 D(11,9,10,4) -102.5986 calculate D2E/DX2 analytically ! ! D74 D(11,9,10,13) 179.9589 calculate D2E/DX2 analytically ! ! D75 D(11,9,10,14) 0.0028 calculate D2E/DX2 analytically ! ! D76 D(12,9,10,2) 55.6663 calculate D2E/DX2 analytically ! ! D77 D(12,9,10,4) 77.4562 calculate D2E/DX2 analytically ! ! D78 D(12,9,10,13) 0.0137 calculate D2E/DX2 analytically ! ! D79 D(12,9,10,14) -179.9424 calculate D2E/DX2 analytically ! ! D80 D(5,10,13,1) 32.4269 calculate D2E/DX2 analytically ! ! D81 D(5,10,13,3) 32.4444 calculate D2E/DX2 analytically ! ! D82 D(5,10,13,15) 115.9327 calculate D2E/DX2 analytically ! ! D83 D(5,10,13,16) -64.1265 calculate D2E/DX2 analytically ! ! D84 D(8,10,13,1) 10.3736 calculate D2E/DX2 analytically ! ! D85 D(8,10,13,3) 10.3911 calculate D2E/DX2 analytically ! ! D86 D(8,10,13,15) 93.8793 calculate D2E/DX2 analytically ! ! D87 D(8,10,13,16) -86.1798 calculate D2E/DX2 analytically ! ! D88 D(9,10,13,1) 96.5394 calculate D2E/DX2 analytically ! ! D89 D(9,10,13,3) 96.5569 calculate D2E/DX2 analytically ! ! D90 D(9,10,13,15) -179.9548 calculate D2E/DX2 analytically ! ! D91 D(9,10,13,16) -0.014 calculate D2E/DX2 analytically ! ! D92 D(14,10,13,1) -83.5045 calculate D2E/DX2 analytically ! ! D93 D(14,10,13,3) -83.487 calculate D2E/DX2 analytically ! ! D94 D(14,10,13,15) 0.0013 calculate D2E/DX2 analytically ! ! D95 D(14,10,13,16) 179.9421 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 -4.888761 2.208118 -0.777785 2 6 0 -4.237814 2.925238 0.217325 3 1 0 -5.898842 2.432945 -1.058920 4 1 0 -4.397814 1.405043 -1.294957 5 6 0 -2.933538 2.685189 0.629002 6 1 0 -4.779675 3.718272 0.701496 7 1 0 -2.475866 3.268108 1.403977 8 1 0 -2.344815 1.905969 0.182183 9 6 0 -3.030330 1.209999 2.226703 10 6 0 -3.733588 0.555930 1.223779 11 1 0 -2.004466 0.976231 2.433592 12 1 0 -3.495617 1.970173 2.825926 13 6 0 -5.061250 0.809802 0.905814 14 1 0 -3.216163 -0.197271 0.656418 15 1 0 -5.560004 0.275564 0.121162 16 1 0 -5.628102 1.549960 1.438984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388609 0.000000 3 H 1.072309 2.151782 0.000000 4 H 1.073976 2.150253 1.834497 0.000000 5 C 2.455513 1.388610 3.421364 2.735780 0.000000 6 H 2.116776 1.075611 2.450238 3.079395 2.116776 7 H 3.421364 2.151782 4.298851 3.801203 1.072309 8 H 2.735781 2.150254 3.801203 2.578309 1.073976 9 C 3.671098 2.904766 4.529821 3.782876 2.176742 10 C 2.840846 2.623131 3.663635 2.739748 2.351081 11 H 4.488836 3.701123 5.430084 4.451300 2.653348 12 H 3.870943 2.875379 4.591478 4.256173 2.377742 13 C 2.195346 2.372158 2.682598 2.374416 2.849712 14 H 3.261965 3.314609 4.130034 2.787754 2.896412 15 H 2.234600 2.962804 2.482277 2.152162 3.600350 16 H 2.427727 2.305805 2.663172 3.001506 3.034055 6 7 8 9 10 6 H 0.000000 7 H 2.450238 0.000000 8 H 3.079395 1.834497 0.000000 9 C 3.417295 2.284759 2.265914 0.000000 10 C 3.371570 2.995037 2.199140 1.388609 0.000000 11 H 4.268575 2.556370 2.459490 1.072309 2.151782 12 H 3.036092 2.178638 2.884067 1.073976 2.150253 13 C 2.929203 3.602172 3.017324 2.455513 1.388610 14 H 4.216406 3.621566 2.325459 2.116776 1.075611 15 H 3.577422 4.484735 3.605467 3.421364 2.151782 16 H 2.442394 3.590243 3.533591 2.735781 2.150254 11 12 13 14 15 11 H 0.000000 12 H 1.834497 0.000000 13 C 3.421364 2.735780 0.000000 14 H 2.450238 3.079395 2.116776 0.000000 15 H 4.298851 3.801203 1.072309 2.450238 0.000000 16 H 3.801203 2.578309 1.073976 3.079395 1.834497 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.806395 -0.077516 -0.283736 2 6 0 -0.967429 0.851020 0.318089 3 1 0 -2.672341 -0.458205 0.221299 4 1 0 -1.610653 -0.442404 -1.274678 5 6 0 0.167992 1.382386 -0.279160 6 1 0 -1.212794 1.179738 1.312413 7 1 0 0.784243 2.097589 0.229335 8 1 0 0.462473 1.090503 -1.269872 9 6 0 1.827188 0.064782 0.220034 10 6 0 0.929448 -0.841420 -0.328688 11 1 0 2.650934 0.449414 -0.348602 12 1 0 1.722085 0.406431 1.232780 13 6 0 -0.155621 -1.377646 0.351993 14 1 0 1.085161 -1.148688 -1.347647 15 1 0 -0.820321 -2.075885 -0.117563 16 1 0 -0.359879 -1.108134 1.371340 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3703497 3.5299477 2.4841434 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6159130379 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.536652999 A.U. after 14 cycles Convg = 0.3866D-08 -V/T = 2.0011 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.62D-02 1.02D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.58D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.87D-05 1.12D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.89D-07 6.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.18D-09 4.44D-06. 5 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 6.34D-12 3.53D-07. Inverted reduced A of dimension 230 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 -- -11.18890 -11.18752 -11.15429 -11.15416 -11.15320 Alpha occ. eigenvalues -- -11.15133 -1.10596 -1.02941 -0.95101 -0.87564 Alpha occ. eigenvalues -- -0.76143 -0.76015 -0.65415 -0.64630 -0.61695 Alpha occ. eigenvalues -- -0.58266 -0.53432 -0.52810 -0.50122 -0.50009 Alpha occ. eigenvalues -- -0.47901 -0.30250 -0.25407 Alpha virt. eigenvalues -- 0.11400 0.21698 0.26869 0.27480 0.27972 Alpha virt. eigenvalues -- 0.29523 0.33180 0.33730 0.36209 0.37504 Alpha virt. eigenvalues -- 0.38304 0.39531 0.42881 0.52600 0.55234 Alpha virt. eigenvalues -- 0.59065 0.60231 0.86934 0.87349 0.94734 Alpha virt. eigenvalues -- 0.96245 0.96729 1.00289 1.03643 1.04902 Alpha virt. eigenvalues -- 1.06084 1.09298 1.13330 1.16302 1.19231 Alpha virt. eigenvalues -- 1.21867 1.30030 1.30889 1.31470 1.35291 Alpha virt. eigenvalues -- 1.36455 1.37016 1.41797 1.42416 1.42957 Alpha virt. eigenvalues -- 1.48704 1.59563 1.61331 1.64468 1.74285 Alpha virt. eigenvalues -- 1.77339 1.87813 2.12788 2.16132 2.25137 Alpha virt. eigenvalues -- 2.78033 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.317678 0.447177 0.387795 0.395870 -0.095648 -0.040174 2 C 0.447177 5.386291 -0.046192 -0.048113 0.471712 0.406268 3 H 0.387795 -0.046192 0.449904 -0.020548 0.002267 -0.001170 4 H 0.395870 -0.048113 -0.020548 0.449306 0.002055 0.001780 5 C -0.095648 0.471712 0.002267 0.002055 5.458718 -0.036580 6 H -0.040174 0.406268 -0.001170 0.001780 -0.036580 0.451950 7 H 0.002361 -0.046696 -0.000041 -0.000001 0.394122 -0.001340 8 H 0.002105 -0.052597 0.000013 0.001387 0.411817 0.001848 9 C -0.003775 -0.026761 -0.000012 0.000088 0.042266 0.000152 10 C -0.030663 -0.082705 0.000688 -0.002127 -0.127051 0.001010 11 H -0.000011 0.000616 0.000000 0.000001 -0.002711 -0.000002 12 H 0.000081 -0.001039 0.000001 0.000007 -0.014001 0.000327 13 C 0.045664 -0.119860 -0.001330 -0.015508 -0.058729 0.000098 14 H 0.000189 0.001329 -0.000003 0.000612 -0.000274 -0.000002 15 H -0.012388 -0.001669 -0.000573 -0.002452 0.001137 -0.000032 16 H -0.017669 -0.011202 0.000062 0.001066 0.001363 0.000190 7 8 9 10 11 12 1 C 0.002361 0.002105 -0.003775 -0.030663 -0.000011 0.000081 2 C -0.046696 -0.052597 -0.026761 -0.082705 0.000616 -0.001039 3 H -0.000041 0.000013 -0.000012 0.000688 0.000000 0.000001 4 H -0.000001 0.001387 0.000088 -0.002127 0.000001 0.000007 5 C 0.394122 0.411817 0.042266 -0.127051 -0.002711 -0.014001 6 H -0.001340 0.001848 0.000152 0.001010 -0.000002 0.000327 7 H 0.463668 -0.019597 -0.009924 -0.000620 -0.000400 -0.002242 8 H -0.019597 0.475595 -0.027511 -0.019490 -0.000032 0.001308 9 C -0.009924 -0.027511 5.329168 0.444238 0.388880 0.395488 10 C -0.000620 -0.019490 0.444238 5.410540 -0.046887 -0.048201 11 H -0.000400 -0.000032 0.388880 -0.046887 0.450884 -0.020105 12 H -0.002242 0.001308 0.395488 -0.048201 -0.020105 0.444630 13 C 0.001168 0.001250 -0.095646 0.476965 0.002273 0.001951 14 H -0.000018 0.000211 -0.040716 0.405708 -0.001097 0.001794 15 H -0.000007 -0.000061 0.002375 -0.047561 -0.000043 -0.000004 16 H -0.000037 0.000078 0.001808 -0.052334 0.000012 0.001391 13 14 15 16 1 C 0.045664 0.000189 -0.012388 -0.017669 2 C -0.119860 0.001329 -0.001669 -0.011202 3 H -0.001330 -0.000003 -0.000573 0.000062 4 H -0.015508 0.000612 -0.002452 0.001066 5 C -0.058729 -0.000274 0.001137 0.001363 6 H 0.000098 -0.000002 -0.000032 0.000190 7 H 0.001168 -0.000018 -0.000007 -0.000037 8 H 0.001250 0.000211 -0.000061 0.000078 9 C -0.095646 -0.040716 0.002375 0.001808 10 C 0.476965 0.405708 -0.047561 -0.052334 11 H 0.002273 -0.001097 -0.000043 0.000012 12 H 0.001951 0.001794 -0.000004 0.001391 13 C 5.439726 -0.036796 0.395080 0.406284 14 H -0.036796 0.452834 -0.001322 0.001843 15 H 0.395080 -0.001322 0.464841 -0.019224 16 H 0.406284 0.001843 -0.019224 0.466064 Mulliken atomic charges: 1 1 C -0.398591 2 C -0.276560 3 H 0.229139 4 H 0.236578 5 C -0.450462 6 H 0.215677 7 H 0.219603 8 H 0.223677 9 C -0.400117 10 C -0.281513 11 H 0.228623 12 H 0.238614 13 C -0.442589 14 H 0.215709 15 H 0.221905 16 H 0.220306 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.067126 2 C -0.060882 5 C -0.007183 9 C 0.067121 10 C -0.065804 13 C -0.000378 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.805384 2 C -0.527106 3 H 0.572334 4 H 0.343008 5 C -0.845376 6 H 0.476298 7 H 0.462460 8 H 0.315251 9 C -0.815071 10 C -0.505069 11 H 0.564120 12 H 0.357847 13 C -0.845452 14 H 0.461292 15 H 0.454145 16 H 0.336702 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.109958 2 C -0.050807 3 H 0.000000 4 H 0.000000 5 C -0.067665 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.106896 10 C -0.043777 11 H 0.000000 12 H 0.000000 13 C -0.054605 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 568.0548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0226 Y= -0.0610 Z= 0.0161 Tot= 0.0670 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9176 YY= -44.1682 ZZ= -36.9205 XY= 5.6813 XZ= -1.4717 YZ= 3.0324 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4178 YY= -4.8328 ZZ= 2.4149 XY= 5.6813 XZ= -1.4717 YZ= 3.0324 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5176 YYY= -0.0081 ZZZ= 0.2266 XYY= -0.3376 XXY= 0.1983 XXZ= 0.0311 XZZ= 0.3310 YZZ= -0.2365 YYZ= 0.4781 XYZ= -0.2429 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -392.0041 YYYY= -300.8727 ZZZZ= -91.3454 XXXY= 25.6447 XXXZ= -11.6248 YYYX= 20.4489 YYYZ= 13.3712 ZZZX= -2.7589 ZZZY= 6.5248 XXYY= -119.5056 XXZZ= -82.0471 YYZZ= -62.8901 XXYZ= 3.9047 YYXZ= -1.5945 ZZXY= 2.6963 N-N= 2.326159130379D+02 E-N=-1.003450448349D+03 KE= 2.312900258255D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 88.315 4.811 60.128 1.636 1.672 47.618 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 0.015551015 -0.012477275 0.044434411 2 6 0.033167370 0.047146435 -0.037450094 3 1 0.000437160 0.000693418 -0.000769368 4 1 0.003862046 0.013478890 -0.011221391 5 6 -0.001724039 0.005566875 0.009203866 6 1 -0.000946717 -0.000888101 0.000183751 7 1 0.006637085 0.012651645 -0.013943482 8 1 0.007518885 0.023688090 -0.015370210 9 6 -0.021837359 0.017537472 -0.039351305 10 6 -0.038498038 -0.055512220 0.043270557 11 1 -0.000300944 -0.000315723 0.000409390 12 1 -0.003680127 -0.014203923 0.010513977 13 6 0.009407459 -0.008294810 -0.012166937 14 1 0.000990619 0.000746836 -0.000502024 15 1 -0.006534109 -0.014358378 0.014609603 16 1 -0.004050306 -0.015459231 0.008149256 ------------------------------------------------------------------- Cartesian Forces: Max 0.055512220 RMS 0.019885268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019614868 RMS 0.004733931 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 --- -0.03366 0.00368 0.00402 0.00630 0.00779 Eigenvalues --- 0.00960 0.01099 0.01160 0.01232 0.01254 Eigenvalues --- 0.01277 0.01380 0.01540 0.01640 0.01714 Eigenvalues --- 0.01941 0.02209 0.02463 0.02911 0.03251 Eigenvalues --- 0.04277 0.05307 0.05667 0.06090 0.06630 Eigenvalues --- 0.07564 0.08951 0.10020 0.21502 0.24599 Eigenvalues --- 0.25312 0.28071 0.28607 0.29523 0.31097 Eigenvalues --- 0.32031 0.33542 0.34630 0.35992 0.38856 Eigenvalues --- 0.39155 0.40378 Eigenvectors required to have negative eigenvalues: R17 R4 R19 R12 D90 1 0.29290 -0.28006 0.24359 -0.23853 0.19095 D14 D94 R6 D19 R20 1 0.18720 0.13782 -0.13090 0.13056 0.12406 RFO step: Lambda0=3.215065724D-05 Lambda=-4.51891632D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.01907380 RMS(Int)= 0.00036584 Iteration 2 RMS(Cart)= 0.00017510 RMS(Int)= 0.00024293 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00024293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62409 -0.01098 0.00000 -0.01277 -0.01195 2.61214 R2 2.02637 0.00233 0.00000 0.00332 0.00351 2.02988 R3 2.02952 -0.00290 0.00000 -0.00245 -0.00235 2.02717 R4 4.14860 0.00006 0.00000 -0.02255 -0.02223 4.12638 R5 4.22278 0.01179 0.00000 0.06994 0.06993 4.29271 R6 4.58774 -0.00179 0.00000 -0.00630 -0.00633 4.58141 R7 2.62409 -0.01542 0.00000 -0.01599 -0.01605 2.60804 R8 2.03261 -0.00010 0.00000 -0.00008 -0.00008 2.03253 R9 4.95700 0.00431 0.00000 0.05638 0.05664 5.01364 R10 4.48273 0.01388 0.00000 0.09080 0.09054 4.57327 R11 4.35734 0.01325 0.00000 0.10219 0.10199 4.45934 R12 5.06938 -0.00156 0.00000 -0.03627 -0.03652 5.03285 R13 5.17737 -0.00728 0.00000 -0.01885 -0.01880 5.15857 R14 4.48700 0.00367 0.00000 0.01156 0.01140 4.49840 R15 2.02637 -0.00485 0.00000 -0.00344 -0.00350 2.02287 R16 2.02952 -0.00532 0.00000 -0.00638 -0.00664 2.02288 R17 4.11345 -0.00055 0.00000 -0.01072 -0.01040 4.10304 R18 4.44290 0.01509 0.00000 0.10123 0.10089 4.54379 R19 5.01410 -0.00390 0.00000 -0.03163 -0.03202 4.98208 R20 4.49328 0.00190 0.00000 0.01630 0.01636 4.50964 R21 4.31757 0.01085 0.00000 0.06386 0.06406 4.38163 R22 4.28196 0.00234 0.00000 0.02781 0.02775 4.30971 R23 4.15577 0.01961 0.00000 0.13045 0.13028 4.28605 R24 2.62409 -0.01625 0.00000 -0.01789 -0.01734 2.60675 R25 2.02637 0.00352 0.00000 0.00328 0.00354 2.02991 R26 2.02952 -0.00148 0.00000 -0.00244 -0.00241 2.02711 R27 2.62409 -0.01753 0.00000 -0.01351 -0.01359 2.61050 R28 2.03261 0.00022 0.00000 0.00006 0.00006 2.03267 R29 2.02637 -0.00394 0.00000 -0.00392 -0.00378 2.02259 R30 2.02952 -0.00400 0.00000 -0.00403 -0.00432 2.02520 A1 2.11902 -0.00004 0.00000 0.00062 0.00054 2.11957 A2 2.11410 0.00636 0.00000 0.01370 0.01249 2.12659 A3 1.87460 0.00593 0.00000 0.04341 0.04323 1.91783 A4 2.05007 -0.00631 0.00000 -0.01427 -0.01465 2.03542 A5 1.57464 -0.00247 0.00000 -0.01476 -0.01473 1.55991 A6 1.58017 -0.00016 0.00000 -0.00533 -0.00546 1.57470 A7 1.24966 0.00246 0.00000 0.02119 0.02095 1.27060 A8 1.95649 0.00166 0.00000 0.01727 0.01700 1.97349 A9 0.80479 -0.00243 0.00000 -0.00548 -0.00577 0.79902 A10 2.16940 -0.00315 0.00000 -0.00884 -0.00895 2.16044 A11 2.05690 0.00284 0.00000 0.00732 0.00692 2.06381 A12 1.46923 -0.00688 0.00000 -0.04049 -0.04053 1.42870 A13 2.05689 0.00031 0.00000 0.00151 0.00161 2.05851 A14 1.65674 0.00028 0.00000 0.01051 0.01044 1.66717 A15 1.88194 -0.00063 0.00000 0.00380 0.00383 1.88577 A16 2.20194 -0.00207 0.00000 -0.00488 -0.00497 2.19697 A17 1.93048 -0.00013 0.00000 -0.00236 -0.00240 1.92808 A18 1.46812 0.00226 0.00000 0.00877 0.00855 1.47668 A19 0.89424 -0.00627 0.00000 -0.02026 -0.02004 0.87420 A20 1.47050 -0.00493 0.00000 -0.01809 -0.01807 1.45243 A21 2.11902 -0.00131 0.00000 -0.00161 -0.00173 2.11729 A22 2.11410 0.00147 0.00000 -0.00116 -0.00113 2.11296 A23 1.86815 -0.00588 0.00000 -0.02350 -0.02361 1.84454 A24 2.26772 -0.00426 0.00000 -0.01779 -0.01781 2.24991 A25 1.67485 -0.00453 0.00000 -0.02380 -0.02370 1.65116 A26 2.05006 -0.00016 0.00000 0.00281 0.00216 2.05222 A27 2.04286 0.00142 0.00000 0.02548 0.02544 2.06830 A28 1.27568 0.00439 0.00000 0.02610 0.02639 1.30206 A29 1.15558 0.00615 0.00000 0.04357 0.04345 1.19903 A30 1.18500 0.00189 0.00000 0.01999 0.02011 1.20511 A31 1.87110 0.00157 0.00000 0.01862 0.01855 1.88965 A32 0.88122 -0.00358 0.00000 -0.00669 -0.00681 0.87441 A33 0.94404 -0.00434 0.00000 -0.01536 -0.01537 0.92866 A34 0.73876 -0.00043 0.00000 0.00089 0.00079 0.73954 A35 0.82982 -0.00362 0.00000 -0.01085 -0.01102 0.81880 A36 1.86202 0.00741 0.00000 0.04411 0.04409 1.90612 A37 1.60449 -0.00373 0.00000 -0.02005 -0.02007 1.58441 A38 1.23285 0.00224 0.00000 0.02309 0.02276 1.25561 A39 1.52239 -0.00181 0.00000 -0.00798 -0.00813 1.51426 A40 2.00105 -0.00012 0.00000 0.01145 0.01122 2.01226 A41 2.11902 -0.00074 0.00000 -0.00057 -0.00064 2.11839 A42 2.11410 0.00557 0.00000 0.00864 0.00786 2.12195 A43 2.05007 -0.00483 0.00000 -0.00812 -0.00866 2.04140 A44 0.82403 -0.00075 0.00000 -0.00211 -0.00239 0.82163 A45 0.90863 -0.00616 0.00000 -0.02250 -0.02216 0.88647 A46 1.51980 -0.00806 0.00000 -0.04508 -0.04514 1.47465 A47 2.12067 -0.00066 0.00000 0.00017 0.00012 2.12079 A48 1.12547 -0.00465 0.00000 -0.01206 -0.01222 1.11324 A49 1.07857 -0.00521 0.00000 -0.01609 -0.01612 1.06246 A50 2.26632 -0.00848 0.00000 -0.04711 -0.04740 2.21893 A51 1.41894 0.00048 0.00000 0.00590 0.00604 1.42498 A52 1.67282 0.00044 0.00000 0.00581 0.00573 1.67855 A53 1.91457 -0.00052 0.00000 -0.00262 -0.00251 1.91206 A54 1.96395 -0.00149 0.00000 -0.00560 -0.00548 1.95847 A55 1.44674 0.00249 0.00000 0.01001 0.00988 1.45662 A56 2.16940 -0.00335 0.00000 -0.01211 -0.01227 2.15713 A57 2.05690 0.00301 0.00000 0.00910 0.00886 2.06575 A58 2.05689 0.00035 0.00000 0.00303 0.00294 2.05983 A59 1.78947 -0.00288 0.00000 -0.01247 -0.01257 1.77689 A60 0.87138 -0.00266 0.00000 -0.00371 -0.00382 0.86757 A61 0.94028 -0.00329 0.00000 -0.01113 -0.01126 0.92902 A62 1.97509 0.00248 0.00000 0.03533 0.03527 2.01036 A63 0.73284 -0.00162 0.00000 0.00033 0.00025 0.73309 A64 2.18567 -0.00206 0.00000 -0.00756 -0.00756 2.17811 A65 1.18132 0.00427 0.00000 0.03502 0.03521 1.21653 A66 1.35083 0.00060 0.00000 0.00994 0.01000 1.36083 A67 1.13363 0.00575 0.00000 0.04610 0.04610 1.17973 A68 2.02066 -0.00122 0.00000 0.00732 0.00720 2.02786 A69 2.11902 0.00064 0.00000 0.00268 0.00236 2.12138 A70 2.11410 -0.00033 0.00000 -0.00532 -0.00548 2.10862 A71 2.05006 -0.00031 0.00000 0.00260 0.00208 2.05215 D1 3.14088 0.00172 0.00000 0.00592 0.00614 -3.13616 D2 0.00005 0.00507 0.00000 0.03704 0.03731 0.03735 D3 2.23575 -0.00061 0.00000 0.00948 0.00991 2.24566 D4 0.00024 -0.00668 0.00000 -0.05747 -0.05784 -0.05760 D5 -3.14059 -0.00333 0.00000 -0.02635 -0.02668 3.11592 D6 -0.90489 -0.00901 0.00000 -0.05391 -0.05408 -0.95896 D7 1.37263 0.00077 0.00000 -0.00563 -0.00548 1.36715 D8 -1.76820 0.00412 0.00000 0.02549 0.02568 -1.74252 D9 0.46750 -0.00156 0.00000 -0.00207 -0.00172 0.46578 D10 0.85229 0.01046 0.00000 0.06297 0.06364 0.91593 D11 -2.28839 0.00238 0.00000 0.00199 0.00258 -2.28581 D12 -0.88671 0.00352 0.00000 0.00267 0.00299 -0.88371 D13 -0.49331 -0.00017 0.00000 -0.00148 -0.00168 -0.49499 D14 -3.14080 0.00149 0.00000 0.00794 0.00796 -3.13285 D15 -0.00024 0.00544 0.00000 0.05049 0.05047 0.05023 D16 -1.55822 0.00569 0.00000 0.04029 0.04041 -1.51780 D17 -1.50323 0.00392 0.00000 0.03289 0.03294 -1.47030 D18 -1.99406 0.00615 0.00000 0.04491 0.04483 -1.94923 D19 0.00002 -0.00186 0.00000 -0.02317 -0.02311 -0.02309 D20 3.14058 0.00209 0.00000 0.01937 0.01940 -3.12320 D21 1.58261 0.00234 0.00000 0.00918 0.00934 1.59195 D22 1.63759 0.00057 0.00000 0.00177 0.00186 1.63946 D23 1.14677 0.00281 0.00000 0.01379 0.01376 1.16053 D24 -2.03205 -0.00199 0.00000 -0.02756 -0.02750 -2.05955 D25 1.10851 0.00196 0.00000 0.01498 0.01501 1.12353 D26 -0.44946 0.00221 0.00000 0.00479 0.00495 -0.44451 D27 -0.39448 0.00044 0.00000 -0.00262 -0.00252 -0.39700 D28 -0.88530 0.00268 0.00000 0.00940 0.00937 -0.87593 D29 -1.61895 -0.00429 0.00000 -0.03614 -0.03592 -1.65487 D30 1.52161 -0.00034 0.00000 0.00640 0.00660 1.52820 D31 -0.03636 -0.00009 0.00000 -0.00379 -0.00347 -0.03983 D32 0.01862 -0.00186 0.00000 -0.01120 -0.01094 0.00768 D33 -0.47221 0.00038 0.00000 0.00082 0.00095 -0.47125 D34 0.36778 0.00151 0.00000 0.01482 0.01466 0.38243 D35 1.84349 -0.00067 0.00000 0.01093 0.01050 1.85399 D36 3.11057 0.00057 0.00000 0.00559 0.00554 3.11611 D37 0.99599 0.00265 0.00000 0.02539 0.02501 1.02100 D38 2.47047 -0.00094 0.00000 -0.00927 -0.00907 2.46140 D39 -2.33701 -0.00311 0.00000 -0.01316 -0.01322 -2.35023 D40 -1.06993 -0.00188 0.00000 -0.01850 -0.01819 -1.08811 D41 3.09868 0.00020 0.00000 0.00130 0.00129 3.09996 D42 1.74725 0.00209 0.00000 0.00063 0.00087 1.74812 D43 -3.06022 -0.00008 0.00000 -0.00326 -0.00328 -3.06351 D44 -1.79314 0.00116 0.00000 -0.00860 -0.00825 -1.80139 D45 2.37546 0.00324 0.00000 0.01120 0.01122 2.38669 D46 -2.64486 0.00129 0.00000 0.00295 0.00298 -2.64188 D47 -1.70326 0.00157 0.00000 0.01014 0.01019 -1.69307 D48 -2.19308 -0.00001 0.00000 -0.00087 -0.00067 -2.19375 D49 1.50495 0.00085 0.00000 -0.00318 -0.00324 1.50172 D50 2.44656 0.00112 0.00000 0.00401 0.00398 2.45053 D51 1.95674 -0.00045 0.00000 -0.00700 -0.00689 1.94985 D52 -1.02481 0.00317 0.00000 0.02160 0.02157 -1.00324 D53 -0.48343 -0.00050 0.00000 -0.01706 -0.01652 -0.49994 D54 -1.05491 0.00163 0.00000 -0.01084 -0.01041 -1.06532 D55 -1.58265 0.00384 0.00000 0.00115 0.00127 -1.58139 D56 -1.01298 0.00259 0.00000 -0.00553 -0.00516 -1.01814 D57 -3.09344 0.00062 0.00000 -0.00910 -0.00873 -3.10217 D58 2.99625 0.00164 0.00000 0.00624 0.00603 3.00228 D59 2.07478 -0.00045 0.00000 0.00319 0.00313 2.07791 D60 -2.07256 -0.00004 0.00000 0.00850 0.00834 -2.06422 D61 -2.72143 0.00165 0.00000 -0.00071 -0.00071 -2.72214 D62 2.64029 -0.00044 0.00000 -0.00375 -0.00361 2.63668 D63 -1.50704 -0.00002 0.00000 0.00156 0.00160 -1.50545 D64 2.61703 -0.00099 0.00000 -0.01147 -0.01148 2.60555 D65 1.69556 -0.00308 0.00000 -0.01452 -0.01439 1.68118 D66 -2.45177 -0.00266 0.00000 -0.00920 -0.00918 -2.46095 D67 1.85895 0.00512 0.00000 0.02549 0.02571 1.88467 D68 -0.37402 -0.00006 0.00000 -0.00424 -0.00455 -0.37857 D69 0.00629 -0.00228 0.00000 -0.01198 -0.01189 -0.00560 D70 -1.34534 -0.00097 0.00000 0.00580 0.00561 -1.33972 D71 1.79702 -0.00481 0.00000 -0.02861 -0.02880 1.76822 D72 -2.17099 -0.00021 0.00000 -0.00951 -0.00983 -2.18082 D73 -1.79068 -0.00243 0.00000 -0.01725 -0.01717 -1.80785 D74 3.14088 -0.00112 0.00000 0.00052 0.00034 3.14121 D75 0.00005 -0.00497 0.00000 -0.03388 -0.03408 -0.03403 D76 0.97156 0.00761 0.00000 0.04877 0.04869 1.02025 D77 1.35187 0.00539 0.00000 0.04103 0.04135 1.39322 D78 0.00024 0.00670 0.00000 0.05881 0.05886 0.05910 D79 -3.14059 0.00286 0.00000 0.02441 0.02444 -3.11614 D80 0.56596 -0.00413 0.00000 -0.01377 -0.01391 0.55205 D81 0.56626 -0.00296 0.00000 -0.00997 -0.01001 0.55625 D82 2.02341 0.00206 0.00000 0.03448 0.03451 2.05792 D83 -1.11922 -0.00211 0.00000 -0.01458 -0.01459 -1.13380 D84 0.18105 -0.00155 0.00000 -0.00504 -0.00540 0.17566 D85 0.18136 -0.00038 0.00000 -0.00124 -0.00150 0.17986 D86 1.63850 0.00463 0.00000 0.04321 0.04303 1.68153 D87 -1.50412 0.00046 0.00000 -0.00585 -0.00607 -1.51019 D88 1.68493 -0.00776 0.00000 -0.04988 -0.05000 1.63493 D89 1.68524 -0.00659 0.00000 -0.04608 -0.04610 1.63913 D90 -3.14080 -0.00157 0.00000 -0.00163 -0.00158 3.14080 D91 -0.00024 -0.00574 0.00000 -0.05069 -0.05068 -0.05092 D92 -1.45743 -0.00391 0.00000 -0.01547 -0.01569 -1.47312 D93 -1.45712 -0.00274 0.00000 -0.01167 -0.01179 -1.46891 D94 0.00002 0.00227 0.00000 0.03278 0.03273 0.03276 D95 3.14058 -0.00190 0.00000 -0.01628 -0.01637 3.12422 Item Value Threshold Converged? Maximum Force 0.019615 0.000450 NO RMS Force 0.004734 0.000300 NO Maximum Displacement 0.073194 0.001800 NO RMS Displacement 0.019111 0.001200 NO Predicted change in Energy=-1.935957D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.868682 2.203048 -0.745345 2 6 0 -4.215308 2.945145 0.220630 3 1 0 -5.879064 2.425254 -1.034454 4 1 0 -4.376922 1.415812 -1.283102 5 6 0 -2.917322 2.706388 0.624292 6 1 0 -4.756921 3.736811 0.707222 7 1 0 -2.452138 3.301718 1.382620 8 1 0 -2.327020 1.942036 0.162553 9 6 0 -3.056595 1.217037 2.198048 10 6 0 -3.752786 0.532781 1.223392 11 1 0 -2.029999 0.988607 2.416639 12 1 0 -3.529460 1.962407 2.807563 13 6 0 -5.072595 0.788012 0.905150 14 1 0 -3.233377 -0.220835 0.658345 15 1 0 -5.581167 0.236831 0.141531 16 1 0 -5.637289 1.518218 1.449615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382285 0.000000 3 H 1.074166 2.147931 0.000000 4 H 1.072730 2.150857 1.826809 0.000000 5 C 2.436609 1.380115 3.406229 2.726567 0.000000 6 H 2.115389 1.075570 2.452106 3.081042 2.110159 7 H 3.402205 2.141526 4.284187 3.790449 1.070455 8 H 2.711540 2.138979 3.779331 2.562991 1.070464 9 C 3.594361 2.870393 4.458160 3.728428 2.171236 10 C 2.812639 2.653103 3.633233 2.729798 2.404472 11 H 4.419404 3.664161 5.365567 4.402117 2.636403 12 H 3.804547 2.851033 4.527247 4.213134 2.386397 13 C 2.183584 2.420068 2.663272 2.380450 2.899008 14 H 3.243420 3.343534 4.106948 2.784874 2.944433 15 H 2.271605 3.034270 2.502175 2.206759 3.664402 16 H 2.424375 2.359779 2.655517 3.011105 3.080767 6 7 8 9 10 6 H 0.000000 7 H 2.440797 0.000000 8 H 3.069576 1.831107 0.000000 9 C 3.385694 2.318659 2.280601 0.000000 10 C 3.397134 3.063339 2.268079 1.379435 0.000000 11 H 4.232120 2.568634 2.465391 1.074180 2.144670 12 H 3.011080 2.232675 2.905573 1.072701 2.145531 13 C 2.972244 3.662443 3.069430 2.433085 1.381419 14 H 4.241054 3.680121 2.396936 2.114099 1.075640 15 H 3.639951 4.552434 3.673913 3.400519 2.144991 16 H 2.499670 3.651102 3.576874 2.703857 2.138601 11 12 13 14 15 11 H 0.000000 12 H 1.830162 0.000000 13 C 3.403268 2.716550 0.000000 14 H 2.449993 3.077881 2.112205 0.000000 15 H 4.283933 3.780852 1.070308 2.447177 0.000000 16 H 3.772025 2.546423 1.071691 3.070702 1.831990 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.766374 -0.117002 -0.280436 2 6 0 -0.983544 0.852995 0.317057 3 1 0 -2.628106 -0.524863 0.214437 4 1 0 -1.579449 -0.458747 -1.279945 5 6 0 0.128913 1.414316 -0.276302 6 1 0 -1.237486 1.169863 1.313028 7 1 0 0.711882 2.158157 0.226413 8 1 0 0.417558 1.147747 -1.272051 9 6 0 1.785597 0.103088 0.224043 10 6 0 0.949982 -0.845013 -0.328855 11 1 0 2.607106 0.516438 -0.331049 12 1 0 1.678127 0.420940 1.242918 13 6 0 -0.118451 -1.407025 0.342643 14 1 0 1.119205 -1.142920 -1.348471 15 1 0 -0.746698 -2.140448 -0.118829 16 1 0 -0.318872 -1.154321 1.364648 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2026469 3.6261200 2.4914723 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.7686753989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.556038841 A.U. after 12 cycles Convg = 0.8962D-08 -V/T = 2.0009 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 0.007508912 -0.014159861 0.036851289 2 6 0.027128636 0.043566089 -0.032965667 3 1 0.001215083 0.000489279 0.000263874 4 1 0.004739376 0.012082809 -0.009777649 5 6 0.000208289 0.000946604 0.013779373 6 1 -0.001330791 -0.000934024 -0.000086390 7 1 0.006715331 0.011606798 -0.011454960 8 1 0.008091171 0.019307820 -0.014473445 9 6 -0.012307534 0.017652702 -0.031573165 10 6 -0.031273424 -0.050446459 0.036545990 11 1 -0.001334734 0.000042325 0.000087142 12 1 -0.003924920 -0.012368539 0.009409552 13 6 0.004937762 -0.002000993 -0.016879648 14 1 0.001197136 0.000782768 -0.000171468 15 1 -0.006564261 -0.013430465 0.012339493 16 1 -0.005006034 -0.013136853 0.008105678 ------------------------------------------------------------------- Cartesian Forces: Max 0.050446459 RMS 0.017251382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016414616 RMS 0.003613282 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 --- -0.03364 0.00370 0.00453 0.00630 0.00780 Eigenvalues --- 0.00959 0.01099 0.01161 0.01228 0.01253 Eigenvalues --- 0.01276 0.01380 0.01541 0.01634 0.01713 Eigenvalues --- 0.01941 0.02208 0.02459 0.02871 0.03200 Eigenvalues --- 0.04266 0.05298 0.05653 0.06087 0.06617 Eigenvalues --- 0.07551 0.08922 0.10008 0.21489 0.24587 Eigenvalues --- 0.25299 0.28061 0.28599 0.29516 0.31093 Eigenvalues --- 0.32016 0.33519 0.34610 0.35969 0.38856 Eigenvalues --- 0.39155 0.40379 Eigenvectors required to have negative eigenvalues: R17 R4 R19 R12 D90 1 0.29434 -0.28038 0.24563 -0.23922 0.19007 D14 D94 R6 D19 R20 1 0.18627 0.13776 -0.13160 0.13082 0.12423 RFO step: Lambda0=1.265406206D-05 Lambda=-3.70543969D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.01865005 RMS(Int)= 0.00037273 Iteration 2 RMS(Cart)= 0.00017573 RMS(Int)= 0.00024781 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00024781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61214 -0.00636 0.00000 -0.00655 -0.00576 2.60638 R2 2.02988 0.00138 0.00000 0.00208 0.00230 2.03218 R3 2.02717 -0.00162 0.00000 -0.00132 -0.00124 2.02592 R4 4.12638 -0.00060 0.00000 -0.02856 -0.02836 4.09801 R5 4.29271 0.00957 0.00000 0.06840 0.06831 4.36102 R6 4.58141 -0.00109 0.00000 -0.00667 -0.00676 4.57465 R7 2.60804 -0.00853 0.00000 -0.00778 -0.00788 2.60016 R8 2.03253 -0.00006 0.00000 -0.00014 -0.00014 2.03240 R9 5.01364 0.00502 0.00000 0.05895 0.05921 5.07285 R10 4.57327 0.01155 0.00000 0.08623 0.08606 4.65932 R11 4.45934 0.01167 0.00000 0.10462 0.10446 4.56379 R12 5.03285 -0.00237 0.00000 -0.04274 -0.04303 4.98982 R13 5.15857 -0.00469 0.00000 -0.01570 -0.01559 5.14298 R14 4.49840 0.00251 0.00000 0.00824 0.00819 4.50659 R15 2.02287 -0.00270 0.00000 -0.00137 -0.00139 2.02148 R16 2.02288 -0.00312 0.00000 -0.00352 -0.00370 2.01919 R17 4.10304 -0.00071 0.00000 -0.01921 -0.01903 4.08401 R18 4.54379 0.01259 0.00000 0.09558 0.09535 4.63914 R19 4.98208 -0.00375 0.00000 -0.03879 -0.03925 4.94283 R20 4.50964 0.00167 0.00000 0.01345 0.01366 4.52330 R21 4.38163 0.00872 0.00000 0.06057 0.06068 4.44231 R22 4.30971 0.00256 0.00000 0.02729 0.02714 4.33685 R23 4.28605 0.01641 0.00000 0.13152 0.13140 4.41745 R24 2.60675 -0.00907 0.00000 -0.00852 -0.00792 2.59884 R25 2.02991 0.00201 0.00000 0.00191 0.00220 2.03211 R26 2.02711 -0.00087 0.00000 -0.00139 -0.00134 2.02577 R27 2.61050 -0.00986 0.00000 -0.00626 -0.00639 2.60412 R28 2.03267 0.00012 0.00000 -0.00020 -0.00020 2.03247 R29 2.02259 -0.00224 0.00000 -0.00161 -0.00143 2.02115 R30 2.02520 -0.00233 0.00000 -0.00221 -0.00247 2.02274 A1 2.11957 -0.00002 0.00000 -0.00054 -0.00064 2.11893 A2 2.12659 0.00376 0.00000 0.00698 0.00564 2.13223 A3 1.91783 0.00511 0.00000 0.04368 0.04351 1.96134 A4 2.03542 -0.00412 0.00000 -0.00989 -0.01031 2.02511 A5 1.55991 -0.00201 0.00000 -0.01331 -0.01328 1.54663 A6 1.57470 -0.00040 0.00000 -0.00681 -0.00690 1.56780 A7 1.27060 0.00211 0.00000 0.02259 0.02248 1.29308 A8 1.97349 0.00149 0.00000 0.01879 0.01865 1.99214 A9 0.79902 -0.00162 0.00000 -0.00505 -0.00535 0.79366 A10 2.16044 -0.00209 0.00000 -0.00786 -0.00809 2.15235 A11 2.06381 0.00177 0.00000 0.00479 0.00440 2.06821 A12 1.42870 -0.00551 0.00000 -0.04011 -0.04015 1.38855 A13 2.05851 0.00024 0.00000 0.00215 0.00225 2.06076 A14 1.66717 0.00064 0.00000 0.00896 0.00885 1.67602 A15 1.88577 -0.00011 0.00000 0.00262 0.00257 1.88834 A16 2.19697 -0.00132 0.00000 -0.00430 -0.00440 2.19257 A17 1.92808 -0.00018 0.00000 -0.00232 -0.00236 1.92572 A18 1.47668 0.00153 0.00000 0.00778 0.00760 1.48428 A19 0.87420 -0.00415 0.00000 -0.01796 -0.01782 0.85639 A20 1.45243 -0.00336 0.00000 -0.01729 -0.01739 1.43505 A21 2.11729 -0.00076 0.00000 -0.00201 -0.00225 2.11504 A22 2.11296 0.00070 0.00000 -0.00179 -0.00187 2.11109 A23 1.84454 -0.00425 0.00000 -0.01983 -0.01995 1.82459 A24 2.24991 -0.00311 0.00000 -0.01404 -0.01405 2.23586 A25 1.65116 -0.00348 0.00000 -0.02180 -0.02163 1.62953 A26 2.05222 -0.00009 0.00000 0.00196 0.00110 2.05332 A27 2.06830 0.00201 0.00000 0.03017 0.03011 2.09841 A28 1.30206 0.00362 0.00000 0.02869 0.02901 1.33107 A29 1.19903 0.00524 0.00000 0.04638 0.04629 1.24532 A30 1.20511 0.00199 0.00000 0.02305 0.02318 1.22829 A31 1.88965 0.00172 0.00000 0.02276 0.02267 1.91231 A32 0.87441 -0.00217 0.00000 -0.00437 -0.00454 0.86987 A33 0.92866 -0.00293 0.00000 -0.01362 -0.01370 0.91496 A34 0.73954 -0.00021 0.00000 0.00229 0.00216 0.74171 A35 0.81880 -0.00243 0.00000 -0.00945 -0.00965 0.80915 A36 1.90612 0.00605 0.00000 0.04466 0.04461 1.95073 A37 1.58441 -0.00293 0.00000 -0.01863 -0.01863 1.56578 A38 1.25561 0.00209 0.00000 0.02582 0.02563 1.28124 A39 1.51426 -0.00141 0.00000 -0.00767 -0.00779 1.50648 A40 2.01226 0.00037 0.00000 0.01499 0.01489 2.02715 A41 2.11839 -0.00044 0.00000 -0.00057 -0.00068 2.11771 A42 2.12195 0.00320 0.00000 0.00283 0.00189 2.12384 A43 2.04140 -0.00309 0.00000 -0.00538 -0.00602 2.03538 A44 0.82163 -0.00060 0.00000 -0.00308 -0.00337 0.81826 A45 0.88647 -0.00411 0.00000 -0.01988 -0.01964 0.86683 A46 1.47465 -0.00642 0.00000 -0.04522 -0.04524 1.42941 A47 2.12079 -0.00034 0.00000 0.00070 0.00063 2.12142 A48 1.11324 -0.00301 0.00000 -0.01105 -0.01127 1.10198 A49 1.06246 -0.00344 0.00000 -0.01524 -0.01535 1.04711 A50 2.21893 -0.00684 0.00000 -0.04871 -0.04898 2.16995 A51 1.42498 0.00059 0.00000 0.00720 0.00732 1.43231 A52 1.67855 0.00061 0.00000 0.00483 0.00472 1.68328 A53 1.91206 -0.00036 0.00000 -0.00225 -0.00218 1.90988 A54 1.95847 -0.00086 0.00000 -0.00622 -0.00619 1.95228 A55 1.45662 0.00173 0.00000 0.00863 0.00856 1.46518 A56 2.15713 -0.00235 0.00000 -0.01136 -0.01159 2.14554 A57 2.06575 0.00195 0.00000 0.00673 0.00644 2.07220 A58 2.05983 0.00029 0.00000 0.00356 0.00346 2.06330 A59 1.77689 -0.00222 0.00000 -0.00985 -0.00997 1.76693 A60 0.86757 -0.00165 0.00000 -0.00253 -0.00268 0.86489 A61 0.92902 -0.00232 0.00000 -0.01055 -0.01073 0.91829 A62 2.01036 0.00282 0.00000 0.03896 0.03889 2.04925 A63 0.73309 -0.00091 0.00000 0.00210 0.00202 0.73511 A64 2.17811 -0.00156 0.00000 -0.00464 -0.00463 2.17348 A65 1.21653 0.00387 0.00000 0.03832 0.03852 1.25505 A66 1.36083 0.00073 0.00000 0.01099 0.01107 1.37191 A67 1.17973 0.00511 0.00000 0.04865 0.04869 1.22842 A68 2.02786 -0.00043 0.00000 0.01028 0.01017 2.03803 A69 2.12138 0.00041 0.00000 0.00091 0.00045 2.12184 A70 2.10862 -0.00044 0.00000 -0.00460 -0.00485 2.10377 A71 2.05215 -0.00015 0.00000 0.00128 0.00058 2.05273 D1 -3.13616 0.00129 0.00000 0.00317 0.00336 -3.13281 D2 0.03735 0.00445 0.00000 0.03810 0.03828 0.07563 D3 2.24566 0.00021 0.00000 0.01161 0.01203 2.25768 D4 -0.05760 -0.00623 0.00000 -0.06457 -0.06474 -0.12233 D5 3.11592 -0.00307 0.00000 -0.02964 -0.02982 3.08610 D6 -0.95896 -0.00731 0.00000 -0.05613 -0.05606 -1.01503 D7 1.36715 0.00028 0.00000 -0.01026 -0.01013 1.35702 D8 -1.74252 0.00344 0.00000 0.02468 0.02479 -1.71773 D9 0.46578 -0.00080 0.00000 -0.00182 -0.00146 0.46432 D10 0.91593 0.00866 0.00000 0.06577 0.06621 0.98214 D11 -2.28581 0.00160 0.00000 0.00141 0.00185 -2.28396 D12 -0.88371 0.00205 0.00000 0.00223 0.00256 -0.88115 D13 -0.49499 -0.00025 0.00000 -0.00106 -0.00125 -0.49624 D14 -3.13285 0.00109 0.00000 0.00508 0.00506 -3.12778 D15 0.05023 0.00516 0.00000 0.05854 0.05853 0.10876 D16 -1.51780 0.00485 0.00000 0.04234 0.04247 -1.47534 D17 -1.47030 0.00357 0.00000 0.03549 0.03555 -1.43475 D18 -1.94923 0.00523 0.00000 0.04660 0.04658 -1.90265 D19 -0.02309 -0.00204 0.00000 -0.02971 -0.02968 -0.05277 D20 -3.12320 0.00203 0.00000 0.02376 0.02379 -3.09941 D21 1.59195 0.00173 0.00000 0.00755 0.00773 1.59968 D22 1.63946 0.00044 0.00000 0.00071 0.00081 1.64027 D23 1.16053 0.00210 0.00000 0.01181 0.01184 1.17236 D24 -2.05955 -0.00233 0.00000 -0.03351 -0.03344 -2.09299 D25 1.12353 0.00174 0.00000 0.01996 0.02002 1.14355 D26 -0.44451 0.00144 0.00000 0.00375 0.00396 -0.44054 D27 -0.39700 0.00015 0.00000 -0.00309 -0.00295 -0.39995 D28 -0.87593 0.00182 0.00000 0.00802 0.00807 -0.86786 D29 -1.65487 -0.00389 0.00000 -0.04116 -0.04096 -1.69583 D30 1.52820 0.00018 0.00000 0.01231 0.01251 1.54071 D31 -0.03983 -0.00012 0.00000 -0.00390 -0.00356 -0.04338 D32 0.00768 -0.00141 0.00000 -0.01074 -0.01047 -0.00279 D33 -0.47125 0.00025 0.00000 0.00036 0.00056 -0.47070 D34 0.38243 0.00139 0.00000 0.01621 0.01609 0.39852 D35 1.85399 0.00001 0.00000 0.01184 0.01147 1.86546 D36 3.11611 0.00046 0.00000 0.00539 0.00532 3.12143 D37 1.02100 0.00239 0.00000 0.02667 0.02634 1.04733 D38 2.46140 -0.00083 0.00000 -0.00881 -0.00862 2.45278 D39 -2.35023 -0.00220 0.00000 -0.01318 -0.01324 -2.36347 D40 -1.08811 -0.00176 0.00000 -0.01963 -0.01939 -1.10750 D41 3.09996 0.00017 0.00000 0.00164 0.00163 3.10159 D42 1.74812 0.00122 0.00000 0.00027 0.00050 1.74863 D43 -3.06351 -0.00016 0.00000 -0.00410 -0.00412 -3.06762 D44 -1.80139 0.00028 0.00000 -0.01055 -0.01026 -1.81165 D45 2.38669 0.00222 0.00000 0.01073 0.01075 2.39744 D46 -2.64188 0.00084 0.00000 0.00069 0.00069 -2.64119 D47 -1.69307 0.00131 0.00000 0.00966 0.00971 -1.68335 D48 -2.19375 -0.00001 0.00000 -0.00070 -0.00049 -2.19424 D49 1.50172 0.00031 0.00000 -0.00544 -0.00548 1.49623 D50 2.45053 0.00077 0.00000 0.00354 0.00354 2.45407 D51 1.94985 -0.00055 0.00000 -0.00683 -0.00667 1.94318 D52 -1.00324 0.00264 0.00000 0.02082 0.02089 -0.98235 D53 -0.49994 -0.00079 0.00000 -0.01899 -0.01850 -0.51845 D54 -1.06532 0.00053 0.00000 -0.01407 -0.01371 -1.07903 D55 -1.58139 0.00217 0.00000 -0.00366 -0.00354 -1.58493 D56 -1.01814 0.00129 0.00000 -0.00975 -0.00942 -1.02756 D57 -3.10217 0.00009 0.00000 -0.01145 -0.01112 -3.11329 D58 3.00228 0.00107 0.00000 0.00560 0.00535 3.00763 D59 2.07791 -0.00014 0.00000 0.00430 0.00422 2.08212 D60 -2.06422 0.00035 0.00000 0.00986 0.00964 -2.05458 D61 -2.72214 0.00081 0.00000 -0.00114 -0.00111 -2.72324 D62 2.63668 -0.00040 0.00000 -0.00243 -0.00225 2.63443 D63 -1.50545 0.00009 0.00000 0.00313 0.00318 -1.50227 D64 2.60555 -0.00107 0.00000 -0.01238 -0.01235 2.59320 D65 1.68118 -0.00228 0.00000 -0.01367 -0.01348 1.66769 D66 -2.46095 -0.00178 0.00000 -0.00811 -0.00806 -2.46901 D67 1.88467 0.00395 0.00000 0.02422 0.02457 1.90924 D68 -0.37857 -0.00035 0.00000 -0.00490 -0.00523 -0.38380 D69 -0.00560 -0.00175 0.00000 -0.01066 -0.01061 -0.01621 D70 -1.33972 -0.00036 0.00000 0.00943 0.00924 -1.33048 D71 1.76822 -0.00401 0.00000 -0.02878 -0.02890 1.73931 D72 -2.18082 -0.00068 0.00000 -0.01252 -0.01287 -2.19369 D73 -1.80785 -0.00208 0.00000 -0.01827 -0.01824 -1.82609 D74 3.14121 -0.00069 0.00000 0.00181 0.00161 -3.14037 D75 -0.03403 -0.00435 0.00000 -0.03640 -0.03654 -0.07057 D76 1.02025 0.00636 0.00000 0.05193 0.05168 1.07194 D77 1.39322 0.00496 0.00000 0.04617 0.04631 1.43953 D78 0.05910 0.00635 0.00000 0.06626 0.06616 0.12526 D79 -3.11614 0.00269 0.00000 0.02805 0.02801 -3.08813 D80 0.55205 -0.00285 0.00000 -0.01262 -0.01285 0.53920 D81 0.55625 -0.00202 0.00000 -0.00963 -0.00976 0.54649 D82 2.05792 0.00257 0.00000 0.03981 0.03979 2.09771 D83 -1.13380 -0.00164 0.00000 -0.01825 -0.01831 -1.15211 D84 0.17566 -0.00117 0.00000 -0.00579 -0.00616 0.16950 D85 0.17986 -0.00034 0.00000 -0.00280 -0.00307 0.17679 D86 1.68153 0.00425 0.00000 0.04664 0.04648 1.72801 D87 -1.51019 0.00004 0.00000 -0.01142 -0.01162 -1.52181 D88 1.63493 -0.00653 0.00000 -0.05244 -0.05254 1.58238 D89 1.63913 -0.00570 0.00000 -0.04945 -0.04946 1.58967 D90 3.14080 -0.00111 0.00000 0.00000 0.00009 3.14090 D91 -0.05092 -0.00532 0.00000 -0.05807 -0.05800 -0.10893 D92 -1.47312 -0.00291 0.00000 -0.01441 -0.01464 -1.48776 D93 -1.46891 -0.00209 0.00000 -0.01142 -0.01155 -1.48047 D94 0.03276 0.00250 0.00000 0.03802 0.03800 0.07076 D95 3.12422 -0.00171 0.00000 -0.02004 -0.02010 3.10412 Item Value Threshold Converged? Maximum Force 0.016415 0.000450 NO RMS Force 0.003613 0.000300 NO Maximum Displacement 0.074201 0.001800 NO RMS Displacement 0.018663 0.001200 NO Predicted change in Energy=-1.623165D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.852282 2.196852 -0.713876 2 6 0 -4.193812 2.964927 0.223553 3 1 0 -5.862382 2.417490 -1.009622 4 1 0 -4.356198 1.427311 -1.271592 5 6 0 -2.899341 2.724564 0.623295 6 1 0 -4.735783 3.755275 0.711724 7 1 0 -2.425637 3.335170 1.362936 8 1 0 -2.305938 1.976487 0.143753 9 6 0 -3.078534 1.226140 2.170306 10 6 0 -3.771481 0.509502 1.222912 11 1 0 -2.052192 1.002557 2.400528 12 1 0 -3.562241 1.954488 2.790552 13 6 0 -5.086126 0.768573 0.901070 14 1 0 -3.249481 -0.244599 0.661106 15 1 0 -5.604162 0.197565 0.159771 16 1 0 -5.651057 1.486968 1.458286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379237 0.000000 3 H 1.075383 2.145817 0.000000 4 H 1.072073 2.150835 1.821448 0.000000 5 C 2.424972 1.375944 3.397105 2.719539 0.000000 6 H 2.115323 1.075498 2.453961 3.081728 2.107773 7 H 3.390800 2.135817 4.275790 3.782556 1.069721 8 H 2.695915 2.132475 3.764711 2.551149 1.068507 9 C 3.522353 2.838498 4.391021 3.676895 2.161164 10 C 2.786831 2.684435 3.605065 2.721547 2.454928 11 H 4.355039 3.629966 5.305536 4.355838 2.615632 12 H 3.742187 2.830080 4.466133 4.172445 2.393629 13 C 2.168574 2.465608 2.640501 2.384783 2.947048 14 H 3.228038 3.374058 4.087212 2.784857 2.989977 15 H 2.307754 3.106677 2.522345 2.262408 3.730501 16 H 2.420798 2.415055 2.645959 3.021995 3.130622 6 7 8 9 10 6 H 0.000000 7 H 2.436666 0.000000 8 H 3.064446 1.829413 0.000000 9 C 3.357151 2.350772 2.294960 0.000000 10 C 3.424359 3.132938 2.337615 1.375246 0.000000 11 H 4.198951 2.580144 2.471024 1.075347 2.141457 12 H 2.990245 2.288283 2.929902 1.071992 2.142256 13 C 3.013135 3.725445 3.124425 2.418833 1.378039 14 H 4.267394 3.739790 2.468026 2.114233 1.075536 15 H 3.703516 4.625493 3.747412 3.388069 2.141563 16 H 2.557401 3.718639 3.627319 2.681954 2.131583 11 12 13 14 15 11 H 0.000000 12 H 1.827167 0.000000 13 C 3.392327 2.701622 0.000000 14 H 2.452446 3.077067 2.111247 0.000000 15 H 4.276155 3.765266 1.069549 2.447727 0.000000 16 H 3.751574 2.521242 1.070387 3.066168 1.830546 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.727272 -0.159629 -0.277962 2 6 0 -1.002535 0.853002 0.315023 3 1 0 -2.583159 -0.594222 0.206841 4 1 0 -1.547012 -0.475478 -1.286469 5 6 0 0.091919 1.443808 -0.273483 6 1 0 -1.267139 1.157538 1.311987 7 1 0 0.636957 2.218777 0.223165 8 1 0 0.373265 1.204042 -1.276012 9 6 0 1.745040 0.145556 0.228874 10 6 0 0.973018 -0.846900 -0.328184 11 1 0 2.563087 0.587408 -0.311438 12 1 0 1.634237 0.436218 1.254742 13 6 0 -0.083210 -1.434731 0.333502 14 1 0 1.157973 -1.134810 -1.347830 15 1 0 -0.669916 -2.204889 -0.120996 16 1 0 -0.280056 -1.201215 1.359392 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0471088 3.7149713 2.4937877 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.7162931433 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.572301957 A.U. after 12 cycles Convg = 0.9335D-08 -V/T = 2.0009 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 0.002692935 -0.014463526 0.031084392 2 6 0.022153886 0.038661657 -0.029161246 3 1 0.001641270 0.000329933 0.000981053 4 1 0.004892344 0.010788862 -0.008420741 5 6 0.000642561 -0.002307042 0.016235945 6 1 -0.001422614 -0.000892038 -0.000216003 7 1 0.006354635 0.010193160 -0.009544456 8 1 0.008027812 0.015933344 -0.013229243 9 6 -0.006535030 0.016600783 -0.026173544 10 6 -0.025385417 -0.043917851 0.031469990 11 1 -0.001922050 0.000249815 -0.000171543 12 1 -0.003635515 -0.010682652 0.008255519 13 6 0.002743255 0.002007575 -0.019364275 14 1 0.001208554 0.000689916 0.000074826 15 1 -0.006091730 -0.011946445 0.010521583 16 1 -0.005364896 -0.011245493 0.007657742 ------------------------------------------------------------------- Cartesian Forces: Max 0.043917851 RMS 0.015064842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013637567 RMS 0.002868496 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 --- -0.03362 0.00370 0.00563 0.00633 0.00780 Eigenvalues --- 0.00958 0.01098 0.01160 0.01211 0.01255 Eigenvalues --- 0.01276 0.01378 0.01539 0.01619 0.01709 Eigenvalues --- 0.01939 0.02205 0.02450 0.02791 0.03152 Eigenvalues --- 0.04250 0.05282 0.05629 0.06080 0.06597 Eigenvalues --- 0.07511 0.08839 0.09968 0.21452 0.24550 Eigenvalues --- 0.25257 0.28030 0.28573 0.29495 0.31072 Eigenvalues --- 0.31970 0.33443 0.34541 0.35897 0.38851 Eigenvalues --- 0.39153 0.40349 Eigenvectors required to have negative eigenvalues: R17 R4 R19 R12 D90 1 0.29602 -0.28128 0.24745 -0.24032 0.18893 D14 D94 R6 D19 R20 1 0.18532 0.13772 -0.13258 0.13070 0.12429 RFO step: Lambda0=2.305904014D-06 Lambda=-3.06370786D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.01832925 RMS(Int)= 0.00038684 Iteration 2 RMS(Cart)= 0.00018210 RMS(Int)= 0.00026144 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00026144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60638 -0.00365 0.00000 -0.00307 -0.00232 2.60406 R2 2.03218 0.00073 0.00000 0.00104 0.00127 2.03345 R3 2.02592 -0.00085 0.00000 -0.00058 -0.00052 2.02541 R4 4.09801 -0.00108 0.00000 -0.03251 -0.03239 4.06562 R5 4.36102 0.00767 0.00000 0.06569 0.06555 4.42657 R6 4.57465 -0.00070 0.00000 -0.00663 -0.00675 4.56790 R7 2.60016 -0.00440 0.00000 -0.00204 -0.00217 2.59799 R8 2.03240 -0.00004 0.00000 -0.00018 -0.00018 2.03222 R9 5.07285 0.00503 0.00000 0.05994 0.06017 5.13302 R10 4.65932 0.00940 0.00000 0.08233 0.08220 4.74152 R11 4.56379 0.01006 0.00000 0.10636 0.10622 4.67001 R12 4.98982 -0.00280 0.00000 -0.04702 -0.04733 4.94249 R13 5.14298 -0.00298 0.00000 -0.01245 -0.01230 5.13068 R14 4.50659 0.00170 0.00000 0.00670 0.00674 4.51333 R15 2.02148 -0.00139 0.00000 0.00011 0.00013 2.02161 R16 2.01919 -0.00171 0.00000 -0.00131 -0.00142 2.01777 R17 4.08401 -0.00092 0.00000 -0.02630 -0.02620 4.05780 R18 4.63914 0.01026 0.00000 0.09017 0.08998 4.72912 R19 4.94283 -0.00356 0.00000 -0.04438 -0.04486 4.89797 R20 4.52330 0.00142 0.00000 0.01106 0.01138 4.53468 R21 4.44231 0.00696 0.00000 0.05660 0.05665 4.49897 R22 4.33685 0.00244 0.00000 0.02703 0.02682 4.36367 R23 4.41745 0.01364 0.00000 0.13271 0.13262 4.55008 R24 2.59884 -0.00494 0.00000 -0.00260 -0.00198 2.59686 R25 2.03211 0.00100 0.00000 0.00078 0.00108 2.03319 R26 2.02577 -0.00047 0.00000 -0.00054 -0.00047 2.02530 R27 2.60412 -0.00524 0.00000 -0.00192 -0.00211 2.60201 R28 2.03247 0.00006 0.00000 -0.00029 -0.00029 2.03218 R29 2.02115 -0.00122 0.00000 -0.00004 0.00016 2.02131 R30 2.02274 -0.00125 0.00000 -0.00078 -0.00100 2.02173 A1 2.11893 -0.00007 0.00000 -0.00198 -0.00211 2.11682 A2 2.13223 0.00205 0.00000 0.00152 0.00009 2.13232 A3 1.96134 0.00433 0.00000 0.04362 0.04348 2.00482 A4 2.02511 -0.00266 0.00000 -0.00696 -0.00741 2.01770 A5 1.54663 -0.00158 0.00000 -0.01176 -0.01173 1.53489 A6 1.56780 -0.00052 0.00000 -0.00803 -0.00809 1.55971 A7 1.29308 0.00184 0.00000 0.02364 0.02363 1.31671 A8 1.99214 0.00139 0.00000 0.02016 0.02012 2.01225 A9 0.79366 -0.00110 0.00000 -0.00498 -0.00529 0.78837 A10 2.15235 -0.00144 0.00000 -0.00751 -0.00784 2.14451 A11 2.06821 0.00107 0.00000 0.00312 0.00276 2.07097 A12 1.38855 -0.00440 0.00000 -0.03937 -0.03943 1.34912 A13 2.06076 0.00021 0.00000 0.00230 0.00240 2.06316 A14 1.67602 0.00069 0.00000 0.00745 0.00731 1.68333 A15 1.88834 0.00010 0.00000 0.00149 0.00138 1.88972 A16 2.19257 -0.00086 0.00000 -0.00425 -0.00435 2.18822 A17 1.92572 -0.00019 0.00000 -0.00225 -0.00229 1.92343 A18 1.48428 0.00104 0.00000 0.00701 0.00687 1.49114 A19 0.85639 -0.00275 0.00000 -0.01632 -0.01623 0.84016 A20 1.43505 -0.00238 0.00000 -0.01743 -0.01762 1.41743 A21 2.11504 -0.00045 0.00000 -0.00246 -0.00281 2.11223 A22 2.11109 0.00028 0.00000 -0.00259 -0.00279 2.10830 A23 1.82459 -0.00306 0.00000 -0.01702 -0.01716 1.80743 A24 2.23586 -0.00226 0.00000 -0.01122 -0.01122 2.22464 A25 1.62953 -0.00264 0.00000 -0.01946 -0.01925 1.61029 A26 2.05332 -0.00015 0.00000 0.00017 -0.00089 2.05243 A27 2.09841 0.00215 0.00000 0.03292 0.03285 2.13126 A28 1.33107 0.00304 0.00000 0.03078 0.03112 1.36219 A29 1.24532 0.00443 0.00000 0.04759 0.04750 1.29282 A30 1.22829 0.00194 0.00000 0.02557 0.02571 1.25400 A31 1.91231 0.00173 0.00000 0.02620 0.02609 1.93840 A32 0.86987 -0.00136 0.00000 -0.00323 -0.00343 0.86644 A33 0.91496 -0.00204 0.00000 -0.01243 -0.01257 0.90239 A34 0.74171 -0.00009 0.00000 0.00312 0.00296 0.74467 A35 0.80915 -0.00164 0.00000 -0.00856 -0.00877 0.80038 A36 1.95073 0.00492 0.00000 0.04498 0.04493 1.99565 A37 1.56578 -0.00226 0.00000 -0.01680 -0.01678 1.54900 A38 1.28124 0.00192 0.00000 0.02747 0.02736 1.30860 A39 1.50648 -0.00109 0.00000 -0.00732 -0.00740 1.49908 A40 2.02715 0.00067 0.00000 0.01764 0.01764 2.04479 A41 2.11771 -0.00028 0.00000 -0.00122 -0.00140 2.11630 A42 2.12384 0.00166 0.00000 -0.00159 -0.00262 2.12122 A43 2.03538 -0.00199 0.00000 -0.00415 -0.00488 2.03051 A44 0.81826 -0.00053 0.00000 -0.00415 -0.00445 0.81381 A45 0.86683 -0.00276 0.00000 -0.01795 -0.01778 0.84904 A46 1.42941 -0.00507 0.00000 -0.04476 -0.04475 1.38467 A47 2.12142 -0.00015 0.00000 0.00099 0.00091 2.12233 A48 1.10198 -0.00202 0.00000 -0.01068 -0.01093 1.09104 A49 1.04711 -0.00236 0.00000 -0.01511 -0.01527 1.03184 A50 2.16995 -0.00552 0.00000 -0.04985 -0.05011 2.11984 A51 1.43231 0.00062 0.00000 0.00814 0.00826 1.44056 A52 1.68328 0.00057 0.00000 0.00423 0.00413 1.68740 A53 1.90988 -0.00026 0.00000 -0.00191 -0.00187 1.90801 A54 1.95228 -0.00057 0.00000 -0.00677 -0.00679 1.94549 A55 1.46518 0.00119 0.00000 0.00770 0.00766 1.47285 A56 2.14554 -0.00165 0.00000 -0.01035 -0.01063 2.13491 A57 2.07220 0.00121 0.00000 0.00453 0.00423 2.07643 A58 2.06330 0.00024 0.00000 0.00338 0.00327 2.06656 A59 1.76693 -0.00166 0.00000 -0.00813 -0.00827 1.75866 A60 0.86489 -0.00108 0.00000 -0.00233 -0.00250 0.86239 A61 0.91829 -0.00169 0.00000 -0.01055 -0.01077 0.90752 A62 2.04925 0.00281 0.00000 0.04031 0.04025 2.08951 A63 0.73511 -0.00046 0.00000 0.00316 0.00306 0.73817 A64 2.17348 -0.00113 0.00000 -0.00272 -0.00272 2.17076 A65 1.25505 0.00347 0.00000 0.04028 0.04049 1.29554 A66 1.37191 0.00076 0.00000 0.01150 0.01160 1.38351 A67 1.22842 0.00446 0.00000 0.04950 0.04958 1.27800 A68 2.03803 0.00006 0.00000 0.01219 0.01208 2.05012 A69 2.12184 0.00021 0.00000 -0.00075 -0.00130 2.12053 A70 2.10377 -0.00043 0.00000 -0.00420 -0.00451 2.09926 A71 2.05273 -0.00015 0.00000 -0.00074 -0.00157 2.05116 D1 -3.13281 0.00093 0.00000 0.00128 0.00143 -3.13138 D2 0.07563 0.00384 0.00000 0.03869 0.03880 0.11443 D3 2.25768 0.00067 0.00000 0.01328 0.01366 2.27134 D4 -0.12233 -0.00567 0.00000 -0.06931 -0.06929 -0.19163 D5 3.08610 -0.00276 0.00000 -0.03189 -0.03192 3.05418 D6 -1.01503 -0.00593 0.00000 -0.05731 -0.05706 -1.07209 D7 1.35702 -0.00009 0.00000 -0.01370 -0.01359 1.34343 D8 -1.71773 0.00282 0.00000 0.02371 0.02378 -1.69395 D9 0.46432 -0.00035 0.00000 -0.00171 -0.00135 0.46297 D10 0.98214 0.00714 0.00000 0.06734 0.06757 1.04971 D11 -2.28396 0.00103 0.00000 0.00062 0.00094 -2.28302 D12 -0.88115 0.00117 0.00000 0.00226 0.00258 -0.87858 D13 -0.49624 -0.00029 0.00000 -0.00128 -0.00147 -0.49771 D14 -3.12778 0.00078 0.00000 0.00301 0.00300 -3.12478 D15 0.10876 0.00482 0.00000 0.06494 0.06493 0.17368 D16 -1.47534 0.00415 0.00000 0.04370 0.04385 -1.43149 D17 -1.43475 0.00321 0.00000 0.03771 0.03779 -1.39696 D18 -1.90265 0.00444 0.00000 0.04740 0.04743 -1.85522 D19 -0.05277 -0.00208 0.00000 -0.03422 -0.03420 -0.08697 D20 -3.09941 0.00195 0.00000 0.02770 0.02773 -3.07169 D21 1.59968 0.00128 0.00000 0.00647 0.00665 1.60633 D22 1.64027 0.00035 0.00000 0.00048 0.00059 1.64085 D23 1.17236 0.00157 0.00000 0.01017 0.01023 1.18259 D24 -2.09299 -0.00239 0.00000 -0.03727 -0.03719 -2.13018 D25 1.14355 0.00165 0.00000 0.02465 0.02473 1.16828 D26 -0.44054 0.00098 0.00000 0.00342 0.00366 -0.43689 D27 -0.39995 0.00004 0.00000 -0.00257 -0.00241 -0.40236 D28 -0.86786 0.00127 0.00000 0.00712 0.00723 -0.86062 D29 -1.69583 -0.00345 0.00000 -0.04425 -0.04406 -1.73989 D30 1.54071 0.00059 0.00000 0.01768 0.01786 1.55857 D31 -0.04338 -0.00009 0.00000 -0.00356 -0.00321 -0.04659 D32 -0.00279 -0.00102 0.00000 -0.00955 -0.00928 -0.01207 D33 -0.47070 0.00020 0.00000 0.00014 0.00037 -0.47033 D34 0.39852 0.00128 0.00000 0.01712 0.01703 0.41555 D35 1.86546 0.00035 0.00000 0.01193 0.01161 1.87706 D36 3.12143 0.00035 0.00000 0.00458 0.00449 3.12592 D37 1.04733 0.00210 0.00000 0.02689 0.02660 1.07394 D38 2.45278 -0.00067 0.00000 -0.00778 -0.00760 2.44518 D39 -2.36347 -0.00161 0.00000 -0.01297 -0.01302 -2.37650 D40 -1.10750 -0.00160 0.00000 -0.02032 -0.02014 -1.12764 D41 3.10159 0.00015 0.00000 0.00200 0.00197 3.10356 D42 1.74863 0.00071 0.00000 0.00010 0.00032 1.74895 D43 -3.06762 -0.00023 0.00000 -0.00509 -0.00510 -3.07273 D44 -1.81165 -0.00022 0.00000 -0.01244 -0.01222 -1.82387 D45 2.39744 0.00153 0.00000 0.00987 0.00990 2.40733 D46 -2.64119 0.00051 0.00000 -0.00128 -0.00130 -2.64249 D47 -1.68335 0.00109 0.00000 0.00911 0.00915 -1.67420 D48 -2.19424 0.00000 0.00000 -0.00021 0.00002 -2.19423 D49 1.49623 -0.00002 0.00000 -0.00685 -0.00690 1.48933 D50 2.45407 0.00057 0.00000 0.00354 0.00355 2.45762 D51 1.94318 -0.00052 0.00000 -0.00578 -0.00558 1.93760 D52 -0.98235 0.00217 0.00000 0.01999 0.02015 -0.96220 D53 -0.51845 -0.00090 0.00000 -0.01990 -0.01946 -0.53791 D54 -1.07903 -0.00012 0.00000 -0.01621 -0.01591 -1.09493 D55 -1.58493 0.00105 0.00000 -0.00711 -0.00699 -1.59192 D56 -1.02756 0.00044 0.00000 -0.01307 -0.01276 -1.04032 D57 -3.11329 -0.00024 0.00000 -0.01312 -0.01282 -3.12611 D58 3.00763 0.00071 0.00000 0.00503 0.00475 3.01238 D59 2.08212 0.00007 0.00000 0.00535 0.00524 2.08737 D60 -2.05458 0.00053 0.00000 0.01053 0.01026 -2.04432 D61 -2.72324 0.00035 0.00000 -0.00074 -0.00069 -2.72393 D62 2.63443 -0.00029 0.00000 -0.00043 -0.00020 2.63424 D63 -1.50227 0.00017 0.00000 0.00476 0.00482 -1.49745 D64 2.59320 -0.00103 0.00000 -0.01225 -0.01217 2.58103 D65 1.66769 -0.00166 0.00000 -0.01194 -0.01168 1.65601 D66 -2.46901 -0.00120 0.00000 -0.00675 -0.00666 -2.47567 D67 1.90924 0.00305 0.00000 0.02318 0.02365 1.93289 D68 -0.38380 -0.00048 0.00000 -0.00528 -0.00564 -0.38944 D69 -0.01621 -0.00132 0.00000 -0.00904 -0.00905 -0.02526 D70 -1.33048 0.00006 0.00000 0.01218 0.01200 -1.31848 D71 1.73931 -0.00327 0.00000 -0.02825 -0.02833 1.71099 D72 -2.19369 -0.00095 0.00000 -0.01537 -0.01573 -2.20941 D73 -1.82609 -0.00179 0.00000 -0.01913 -0.01913 -1.84523 D74 -3.14037 -0.00042 0.00000 0.00209 0.00191 -3.13845 D75 -0.07057 -0.00374 0.00000 -0.03834 -0.03841 -0.10899 D76 1.07194 0.00525 0.00000 0.05361 0.05323 1.12517 D77 1.43953 0.00441 0.00000 0.04985 0.04983 1.48935 D78 0.12526 0.00579 0.00000 0.07107 0.07087 0.19613 D79 -3.08813 0.00246 0.00000 0.03064 0.03054 -3.05759 D80 0.53920 -0.00204 0.00000 -0.01247 -0.01274 0.52646 D81 0.54649 -0.00148 0.00000 -0.01043 -0.01061 0.53588 D82 2.09771 0.00269 0.00000 0.04200 0.04193 2.13964 D83 -1.15211 -0.00144 0.00000 -0.02135 -0.02143 -1.17355 D84 0.16950 -0.00096 0.00000 -0.00723 -0.00758 0.16191 D85 0.17679 -0.00040 0.00000 -0.00519 -0.00546 0.17133 D86 1.72801 0.00377 0.00000 0.04724 0.04708 1.77509 D87 -1.52181 -0.00036 0.00000 -0.01612 -0.01628 -1.53809 D88 1.58238 -0.00547 0.00000 -0.05445 -0.05455 1.52783 D89 1.58967 -0.00490 0.00000 -0.05241 -0.05242 1.53725 D90 3.14090 -0.00073 0.00000 0.00002 0.00012 3.14101 D91 -0.10893 -0.00486 0.00000 -0.06334 -0.06325 -0.17217 D92 -1.48776 -0.00220 0.00000 -0.01426 -0.01448 -1.50224 D93 -1.48047 -0.00163 0.00000 -0.01222 -0.01236 -1.49282 D94 0.07076 0.00254 0.00000 0.04020 0.04019 0.11094 D95 3.10412 -0.00159 0.00000 -0.02315 -0.02318 3.08094 Item Value Threshold Converged? Maximum Force 0.013638 0.000450 NO RMS Force 0.002868 0.000300 NO Maximum Displacement 0.073758 0.001800 NO RMS Displacement 0.018332 0.001200 NO Predicted change in Energy=-1.373260D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.838153 2.189794 -0.682877 2 6 0 -4.173396 2.984183 0.225939 3 1 0 -5.847410 2.409885 -0.984303 4 1 0 -4.335461 1.439615 -1.260186 5 6 0 -2.880604 2.740213 0.624985 6 1 0 -4.716059 3.773318 0.715099 7 1 0 -2.397913 3.367850 1.344385 8 1 0 -2.282770 2.010149 0.125282 9 6 0 -3.097500 1.236875 2.142818 10 6 0 -3.790040 0.486758 1.222961 11 1 0 -2.072342 1.016991 2.384285 12 1 0 -3.593138 1.946672 2.774614 13 6 0 -5.100947 0.750816 0.894762 14 1 0 -3.265159 -0.268187 0.665279 15 1 0 -5.627362 0.158534 0.176290 16 1 0 -5.668393 1.455803 1.465365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378007 0.000000 3 H 1.076057 2.144022 0.000000 4 H 1.071799 2.149541 1.817561 0.000000 5 C 2.417739 1.374798 3.391292 2.713307 0.000000 6 H 2.115844 1.075404 2.454969 3.081035 2.108156 7 H 3.384136 2.133181 4.270775 3.775709 1.069792 8 H 2.686145 2.129165 3.754681 2.541372 1.067756 9 C 3.452895 2.808036 4.326298 3.626857 2.147298 10 C 2.762443 2.716275 3.578157 2.715040 2.502541 11 H 4.293327 3.597600 5.247731 4.310740 2.591895 12 H 3.682855 2.812272 4.407468 4.133735 2.399650 13 C 2.151433 2.509104 2.615455 2.388350 2.993393 14 H 3.214577 3.405265 4.069547 2.787391 3.033146 15 H 2.342442 3.178171 2.542436 2.318111 3.796191 16 H 2.417227 2.471262 2.634994 3.034073 3.182407 6 7 8 9 10 6 H 0.000000 7 H 2.436023 0.000000 8 H 3.062278 1.828339 0.000000 9 C 3.330415 2.380750 2.309154 0.000000 10 C 3.452089 3.202102 2.407797 1.374200 0.000000 11 H 4.168064 2.591125 2.476638 1.075920 2.140165 12 H 2.973078 2.343900 2.956358 1.071743 2.139567 13 C 3.052202 3.789119 3.181217 2.409917 1.376924 14 H 4.294341 3.799219 2.539193 2.115761 1.075385 15 H 3.766623 4.700372 3.823268 3.380866 2.139860 16 H 2.615476 3.790330 3.683146 2.667651 2.127444 11 12 13 14 15 11 H 0.000000 12 H 1.824687 0.000000 13 C 3.385554 2.690242 0.000000 14 H 2.455499 3.076112 2.112143 0.000000 15 H 4.272043 3.753237 1.069632 2.449735 0.000000 16 H 3.737452 2.502353 1.069855 3.063954 1.829291 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.687091 -0.210754 -0.276137 2 6 0 -1.027510 0.846474 0.312188 3 1 0 -2.533824 -0.675023 0.198623 4 1 0 -1.511622 -0.497800 -1.293766 5 6 0 0.049752 1.471150 -0.270352 6 1 0 -1.305293 1.136926 1.309670 7 1 0 0.549519 2.279982 0.220036 8 1 0 0.322778 1.261001 -1.280994 9 6 0 1.703408 0.197599 0.234008 10 6 0 1.001652 -0.842606 -0.326294 11 1 0 2.514795 0.670490 -0.290996 12 1 0 1.589102 0.458795 1.267132 13 6 0 -0.042472 -1.461157 0.324182 14 1 0 1.205159 -1.119073 -1.345412 15 1 0 -0.580148 -2.269581 -0.124669 16 1 0 -0.236893 -1.249955 1.354805 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9070077 3.7981395 2.4931510 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5622298077 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.586035653 A.U. after 13 cycles Convg = 0.1970D-08 -V/T = 2.0010 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 -0.000079199 -0.013716899 0.026083159 2 6 0.018144631 0.032978091 -0.025452965 3 1 0.001755001 0.000195367 0.001381033 4 1 0.004537832 0.009468598 -0.007120393 5 6 0.000140956 -0.004528006 0.016957393 6 1 -0.001333089 -0.000795919 -0.000236397 7 1 0.005662735 0.008525972 -0.007961116 8 1 0.007454127 0.013254191 -0.011679667 9 6 -0.003225556 0.014837235 -0.022057765 10 6 -0.020361279 -0.036638922 0.027242096 11 1 -0.002117479 0.000316162 -0.000310996 12 1 -0.003015551 -0.009079373 0.007054068 13 6 0.001900037 0.004376842 -0.019913560 14 1 0.001102154 0.000533558 0.000233799 15 1 -0.005299530 -0.010092160 0.008894371 16 1 -0.005265790 -0.009634738 0.006886939 ------------------------------------------------------------------- Cartesian Forces: Max 0.036638922 RMS 0.012994807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011121772 RMS 0.002308795 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 --- -0.03357 0.00370 0.00622 0.00683 0.00781 Eigenvalues --- 0.00957 0.01096 0.01153 0.01190 0.01259 Eigenvalues --- 0.01277 0.01376 0.01535 0.01605 0.01705 Eigenvalues --- 0.01936 0.02200 0.02438 0.02734 0.03135 Eigenvalues --- 0.04238 0.05263 0.05598 0.06068 0.06578 Eigenvalues --- 0.07439 0.08704 0.09902 0.21394 0.24490 Eigenvalues --- 0.25186 0.27975 0.28527 0.29458 0.31040 Eigenvalues --- 0.31894 0.33318 0.34423 0.35778 0.38842 Eigenvalues --- 0.39151 0.40293 Eigenvectors required to have negative eigenvalues: R17 R4 R19 R12 D90 1 0.29747 -0.28290 0.24873 -0.24202 0.18768 D14 D94 R6 D19 R20 1 0.18422 0.13793 -0.13387 0.12997 0.12423 RFO step: Lambda0=1.104617012D-07 Lambda=-2.47596198D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.510 Iteration 1 RMS(Cart)= 0.01799436 RMS(Int)= 0.00041064 Iteration 2 RMS(Cart)= 0.00019456 RMS(Int)= 0.00028365 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00028365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60406 -0.00202 0.00000 -0.00082 -0.00013 2.60392 R2 2.03345 0.00030 0.00000 0.00030 0.00055 2.03400 R3 2.02541 -0.00041 0.00000 -0.00006 -0.00001 2.02539 R4 4.06562 -0.00135 0.00000 -0.03589 -0.03582 4.02980 R5 4.42657 0.00598 0.00000 0.06213 0.06195 4.48853 R6 4.56790 -0.00048 0.00000 -0.00633 -0.00646 4.56144 R7 2.59799 -0.00214 0.00000 0.00139 0.00126 2.59925 R8 2.03222 -0.00002 0.00000 -0.00016 -0.00016 2.03206 R9 5.13302 0.00458 0.00000 0.06032 0.06051 5.19353 R10 4.74152 0.00742 0.00000 0.07811 0.07801 4.81953 R11 4.67001 0.00845 0.00000 0.10788 0.10776 4.77777 R12 4.94249 -0.00288 0.00000 -0.05025 -0.05057 4.89193 R13 5.13068 -0.00181 0.00000 -0.00797 -0.00776 5.12292 R14 4.51333 0.00114 0.00000 0.00602 0.00614 4.51947 R15 2.02161 -0.00066 0.00000 0.00104 0.00110 2.02271 R16 2.01777 -0.00089 0.00000 0.00014 0.00011 2.01787 R17 4.05780 -0.00109 0.00000 -0.03364 -0.03359 4.02422 R18 4.72912 0.00805 0.00000 0.08392 0.08373 4.81285 R19 4.89797 -0.00324 0.00000 -0.04923 -0.04969 4.84829 R20 4.53468 0.00116 0.00000 0.00870 0.00907 4.54375 R21 4.49897 0.00541 0.00000 0.05151 0.05151 4.55047 R22 4.36367 0.00214 0.00000 0.02695 0.02671 4.39038 R23 4.55008 0.01112 0.00000 0.13403 0.13395 4.68402 R24 2.59686 -0.00271 0.00000 0.00094 0.00157 2.59844 R25 2.03319 0.00039 0.00000 0.00004 0.00034 2.03353 R26 2.02530 -0.00022 0.00000 0.00010 0.00021 2.02551 R27 2.60201 -0.00257 0.00000 0.00040 0.00014 2.60214 R28 2.03218 0.00004 0.00000 -0.00026 -0.00026 2.03192 R29 2.02131 -0.00063 0.00000 0.00096 0.00116 2.02248 R30 2.02173 -0.00060 0.00000 0.00015 -0.00005 2.02168 A1 2.11682 -0.00012 0.00000 -0.00321 -0.00337 2.11345 A2 2.13232 0.00092 0.00000 -0.00345 -0.00496 2.12736 A3 2.00482 0.00357 0.00000 0.04330 0.04322 2.04804 A4 2.01770 -0.00168 0.00000 -0.00514 -0.00563 2.01207 A5 1.53489 -0.00118 0.00000 -0.01017 -0.01015 1.52474 A6 1.55971 -0.00055 0.00000 -0.00891 -0.00894 1.55076 A7 1.31671 0.00161 0.00000 0.02472 0.02481 1.34152 A8 2.01225 0.00128 0.00000 0.02158 0.02162 2.03388 A9 0.78837 -0.00077 0.00000 -0.00521 -0.00552 0.78285 A10 2.14451 -0.00103 0.00000 -0.00754 -0.00799 2.13652 A11 2.07097 0.00060 0.00000 0.00180 0.00146 2.07243 A12 1.34912 -0.00345 0.00000 -0.03839 -0.03849 1.31063 A13 2.06316 0.00020 0.00000 0.00223 0.00233 2.06549 A14 1.68333 0.00058 0.00000 0.00544 0.00528 1.68861 A15 1.88972 0.00012 0.00000 -0.00021 -0.00036 1.88936 A16 2.18822 -0.00059 0.00000 -0.00468 -0.00477 2.18346 A17 1.92343 -0.00018 0.00000 -0.00221 -0.00224 1.92120 A18 1.49114 0.00069 0.00000 0.00638 0.00628 1.49743 A19 0.84016 -0.00184 0.00000 -0.01525 -0.01521 0.82495 A20 1.41743 -0.00174 0.00000 -0.01833 -0.01860 1.39883 A21 2.11223 -0.00031 0.00000 -0.00329 -0.00376 2.10846 A22 2.10830 0.00007 0.00000 -0.00353 -0.00387 2.10444 A23 1.80743 -0.00216 0.00000 -0.01413 -0.01429 1.79313 A24 2.22464 -0.00160 0.00000 -0.00827 -0.00827 2.21637 A25 1.61029 -0.00193 0.00000 -0.01647 -0.01621 1.59408 A26 2.05243 -0.00027 0.00000 -0.00242 -0.00370 2.04872 A27 2.13126 0.00202 0.00000 0.03479 0.03473 2.16599 A28 1.36219 0.00255 0.00000 0.03269 0.03306 1.39525 A29 1.29282 0.00367 0.00000 0.04807 0.04799 1.34081 A30 1.25400 0.00179 0.00000 0.02833 0.02850 1.28250 A31 1.93840 0.00164 0.00000 0.02985 0.02973 1.96813 A32 0.86644 -0.00091 0.00000 -0.00271 -0.00293 0.86351 A33 0.90239 -0.00147 0.00000 -0.01153 -0.01169 0.89070 A34 0.74467 -0.00003 0.00000 0.00361 0.00341 0.74808 A35 0.80038 -0.00114 0.00000 -0.00806 -0.00831 0.79207 A36 1.99565 0.00395 0.00000 0.04532 0.04526 2.04091 A37 1.54900 -0.00168 0.00000 -0.01446 -0.01442 1.53458 A38 1.30860 0.00172 0.00000 0.02891 0.02884 1.33744 A39 1.49908 -0.00082 0.00000 -0.00653 -0.00655 1.49253 A40 2.04479 0.00081 0.00000 0.02011 0.02015 2.06493 A41 2.11630 -0.00021 0.00000 -0.00244 -0.00271 2.11359 A42 2.12122 0.00071 0.00000 -0.00509 -0.00620 2.11503 A43 2.03051 -0.00132 0.00000 -0.00406 -0.00491 2.02560 A44 0.81381 -0.00048 0.00000 -0.00538 -0.00569 0.80811 A45 0.84904 -0.00189 0.00000 -0.01677 -0.01665 0.83239 A46 1.38467 -0.00394 0.00000 -0.04421 -0.04418 1.34049 A47 2.12233 -0.00006 0.00000 0.00099 0.00088 2.12321 A48 1.09104 -0.00142 0.00000 -0.01079 -0.01107 1.07997 A49 1.03184 -0.00169 0.00000 -0.01559 -0.01578 1.01607 A50 2.11984 -0.00441 0.00000 -0.05098 -0.05123 2.06861 A51 1.44056 0.00060 0.00000 0.00890 0.00899 1.44956 A52 1.68740 0.00043 0.00000 0.00332 0.00323 1.69063 A53 1.90801 -0.00019 0.00000 -0.00164 -0.00165 1.90636 A54 1.94549 -0.00046 0.00000 -0.00799 -0.00804 1.93745 A55 1.47285 0.00082 0.00000 0.00704 0.00704 1.47988 A56 2.13491 -0.00117 0.00000 -0.00946 -0.00981 2.12510 A57 2.07643 0.00071 0.00000 0.00260 0.00229 2.07872 A58 2.06656 0.00019 0.00000 0.00281 0.00268 2.06924 A59 1.75866 -0.00118 0.00000 -0.00623 -0.00639 1.75227 A60 0.86239 -0.00072 0.00000 -0.00238 -0.00257 0.85982 A61 0.90752 -0.00125 0.00000 -0.01077 -0.01102 0.89650 A62 2.08951 0.00258 0.00000 0.04079 0.04074 2.13024 A63 0.73817 -0.00020 0.00000 0.00380 0.00368 0.74185 A64 2.17076 -0.00076 0.00000 -0.00064 -0.00065 2.17012 A65 1.29554 0.00302 0.00000 0.04158 0.04179 1.33733 A66 1.38351 0.00073 0.00000 0.01206 0.01218 1.39569 A67 1.27800 0.00378 0.00000 0.04963 0.04976 1.32777 A68 2.05012 0.00033 0.00000 0.01389 0.01378 2.06390 A69 2.12053 0.00006 0.00000 -0.00234 -0.00297 2.11756 A70 2.09926 -0.00038 0.00000 -0.00403 -0.00442 2.09485 A71 2.05116 -0.00024 0.00000 -0.00336 -0.00430 2.04685 D1 -3.13138 0.00062 0.00000 -0.00090 -0.00078 -3.13216 D2 0.11443 0.00322 0.00000 0.03907 0.03913 0.15356 D3 2.27134 0.00086 0.00000 0.01444 0.01479 2.28613 D4 -0.19163 -0.00499 0.00000 -0.07355 -0.07337 -0.26500 D5 3.05418 -0.00239 0.00000 -0.03357 -0.03347 3.02072 D6 -1.07209 -0.00475 0.00000 -0.05820 -0.05780 -1.12989 D7 1.34343 -0.00037 0.00000 -0.01735 -0.01724 1.32619 D8 -1.69395 0.00224 0.00000 0.02262 0.02266 -1.67128 D9 0.46297 -0.00012 0.00000 -0.00201 -0.00167 0.46130 D10 1.04971 0.00579 0.00000 0.06827 0.06832 1.11803 D11 -2.28302 0.00062 0.00000 -0.00033 -0.00010 -2.28312 D12 -0.87858 0.00068 0.00000 0.00272 0.00301 -0.87557 D13 -0.49771 -0.00030 0.00000 -0.00172 -0.00194 -0.49966 D14 -3.12478 0.00056 0.00000 0.00122 0.00123 -3.12355 D15 0.17368 0.00442 0.00000 0.07178 0.07176 0.24544 D16 -1.43149 0.00351 0.00000 0.04500 0.04517 -1.38632 D17 -1.39696 0.00283 0.00000 0.03992 0.04002 -1.35694 D18 -1.85522 0.00373 0.00000 0.04806 0.04813 -1.80710 D19 -0.08697 -0.00202 0.00000 -0.03860 -0.03857 -0.12554 D20 -3.07169 0.00185 0.00000 0.03196 0.03196 -3.03972 D21 1.60633 0.00094 0.00000 0.00518 0.00537 1.61170 D22 1.64085 0.00026 0.00000 0.00010 0.00022 1.64107 D23 1.18259 0.00115 0.00000 0.00823 0.00833 1.19092 D24 -2.13018 -0.00226 0.00000 -0.04043 -0.04033 -2.17051 D25 1.16828 0.00161 0.00000 0.03013 0.03021 1.19849 D26 -0.43689 0.00069 0.00000 0.00335 0.00362 -0.43327 D27 -0.40236 0.00001 0.00000 -0.00173 -0.00154 -0.40390 D28 -0.86062 0.00091 0.00000 0.00641 0.00657 -0.85405 D29 -1.73989 -0.00299 0.00000 -0.04695 -0.04677 -1.78666 D30 1.55857 0.00088 0.00000 0.02361 0.02377 1.58234 D31 -0.04659 -0.00004 0.00000 -0.00317 -0.00283 -0.04942 D32 -0.01207 -0.00071 0.00000 -0.00825 -0.00798 -0.02005 D33 -0.47033 0.00018 0.00000 -0.00012 0.00013 -0.47020 D34 0.41555 0.00115 0.00000 0.01786 0.01779 0.43334 D35 1.87706 0.00047 0.00000 0.01172 0.01145 1.88851 D36 3.12592 0.00027 0.00000 0.00369 0.00359 3.12950 D37 1.07394 0.00180 0.00000 0.02686 0.02660 1.10054 D38 2.44518 -0.00051 0.00000 -0.00652 -0.00635 2.43882 D39 -2.37650 -0.00119 0.00000 -0.01266 -0.01270 -2.38919 D40 -1.12764 -0.00139 0.00000 -0.02069 -0.02056 -1.14820 D41 3.10356 0.00014 0.00000 0.00248 0.00245 3.10602 D42 1.74895 0.00040 0.00000 -0.00015 0.00005 1.74900 D43 -3.07273 -0.00028 0.00000 -0.00629 -0.00629 -3.07902 D44 -1.82387 -0.00048 0.00000 -0.01432 -0.01415 -1.83803 D45 2.40733 0.00105 0.00000 0.00885 0.00886 2.41619 D46 -2.64249 0.00026 0.00000 -0.00332 -0.00336 -2.64585 D47 -1.67420 0.00088 0.00000 0.00813 0.00817 -1.66603 D48 -2.19423 0.00002 0.00000 0.00024 0.00049 -2.19373 D49 1.48933 -0.00019 0.00000 -0.00780 -0.00787 1.48146 D50 2.45762 0.00043 0.00000 0.00365 0.00366 2.46128 D51 1.93760 -0.00043 0.00000 -0.00424 -0.00402 1.93358 D52 -0.96220 0.00173 0.00000 0.01906 0.01930 -0.94290 D53 -0.53791 -0.00091 0.00000 -0.02050 -0.02009 -0.55800 D54 -1.09493 -0.00047 0.00000 -0.01776 -0.01751 -1.11244 D55 -1.59192 0.00037 0.00000 -0.00975 -0.00963 -1.60155 D56 -1.04032 -0.00007 0.00000 -0.01571 -0.01539 -1.05571 D57 -3.12611 -0.00042 0.00000 -0.01441 -0.01412 -3.14024 D58 3.01238 0.00048 0.00000 0.00454 0.00421 3.01660 D59 2.08737 0.00022 0.00000 0.00662 0.00650 2.09387 D60 -2.04432 0.00057 0.00000 0.01081 0.01050 -2.03382 D61 -2.72393 0.00013 0.00000 0.00007 0.00014 -2.72379 D62 2.63424 -0.00012 0.00000 0.00216 0.00243 2.63666 D63 -1.49745 0.00023 0.00000 0.00635 0.00643 -1.49102 D64 2.58103 -0.00090 0.00000 -0.01156 -0.01144 2.56958 D65 1.65601 -0.00116 0.00000 -0.00948 -0.00916 1.64685 D66 -2.47567 -0.00081 0.00000 -0.00529 -0.00516 -2.48083 D67 1.93289 0.00235 0.00000 0.02246 0.02305 1.95594 D68 -0.38944 -0.00050 0.00000 -0.00545 -0.00583 -0.39527 D69 -0.02526 -0.00097 0.00000 -0.00754 -0.00761 -0.03286 D70 -1.31848 0.00034 0.00000 0.01515 0.01498 -1.30350 D71 1.71099 -0.00258 0.00000 -0.02753 -0.02756 1.68342 D72 -2.20941 -0.00107 0.00000 -0.01838 -0.01872 -2.22813 D73 -1.84523 -0.00154 0.00000 -0.02047 -0.02049 -1.86572 D74 -3.13845 -0.00024 0.00000 0.00222 0.00209 -3.13636 D75 -0.10899 -0.00315 0.00000 -0.04046 -0.04045 -0.14944 D76 1.12517 0.00427 0.00000 0.05514 0.05467 1.17984 D77 1.48935 0.00379 0.00000 0.05305 0.05290 1.54225 D78 0.19613 0.00510 0.00000 0.07573 0.07548 0.27161 D79 -3.05759 0.00218 0.00000 0.03306 0.03294 -3.02465 D80 0.52646 -0.00152 0.00000 -0.01286 -0.01317 0.51329 D81 0.53588 -0.00115 0.00000 -0.01176 -0.01200 0.52388 D82 2.13964 0.00255 0.00000 0.04307 0.04295 2.18259 D83 -1.17355 -0.00135 0.00000 -0.02499 -0.02509 -1.19863 D84 0.16191 -0.00083 0.00000 -0.00897 -0.00930 0.15261 D85 0.17133 -0.00046 0.00000 -0.00787 -0.00814 0.16319 D86 1.77509 0.00324 0.00000 0.04696 0.04681 1.82190 D87 -1.53809 -0.00066 0.00000 -0.02110 -0.02122 -1.55931 D88 1.52783 -0.00452 0.00000 -0.05664 -0.05673 1.47111 D89 1.53725 -0.00415 0.00000 -0.05554 -0.05556 1.48169 D90 3.14101 -0.00045 0.00000 -0.00071 -0.00062 3.14040 D91 -0.17217 -0.00435 0.00000 -0.06877 -0.06865 -0.24082 D92 -1.50224 -0.00165 0.00000 -0.01419 -0.01439 -1.51663 D93 -1.49282 -0.00128 0.00000 -0.01309 -0.01323 -1.50605 D94 0.11094 0.00242 0.00000 0.04174 0.04172 0.15266 D95 3.08094 -0.00148 0.00000 -0.02632 -0.02631 3.05463 Item Value Threshold Converged? Maximum Force 0.011122 0.000450 NO RMS Force 0.002309 0.000300 NO Maximum Displacement 0.072218 0.001800 NO RMS Displacement 0.018003 0.001200 NO Predicted change in Energy=-1.146365D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.825587 2.182113 -0.652134 2 6 0 -4.153796 3.002777 0.227591 3 1 0 -5.833588 2.402469 -0.958561 4 1 0 -4.314716 1.453088 -1.249019 5 6 0 -2.862069 2.753154 0.628876 6 1 0 -4.697290 3.790811 0.717411 7 1 0 -2.370228 3.399096 1.326407 8 1 0 -2.258578 2.043684 0.106695 9 6 0 -3.114426 1.249077 2.115126 10 6 0 -3.808606 0.464885 1.224130 11 1 0 -2.091303 1.031190 2.367575 12 1 0 -3.621840 1.938822 2.759835 13 6 0 -5.116074 0.734744 0.886759 14 1 0 -3.280695 -0.291370 0.671373 15 1 0 -5.649543 0.120318 0.191545 16 1 0 -5.688305 1.424413 1.471091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377936 0.000000 3 H 1.076346 2.142202 0.000000 4 H 1.071792 2.146581 1.814569 0.000000 5 C 2.412981 1.375463 3.387162 2.706815 0.000000 6 H 2.116607 1.075318 2.455108 3.078662 2.110120 7 H 3.380009 2.132036 4.267225 3.768395 1.070373 8 H 2.680395 2.127516 3.747559 2.532680 1.067812 9 C 3.384724 2.778226 4.262829 3.577679 2.129524 10 C 2.739250 2.748298 3.552313 2.710933 2.546848 11 H 4.233152 3.566590 5.191174 4.266300 2.565602 12 H 3.626256 2.797720 4.351238 4.097185 2.404449 13 C 2.132476 2.550384 2.588695 2.391598 3.036614 14 H 3.202574 3.436662 4.053482 2.792890 3.073464 15 H 2.375226 3.247634 2.562192 2.373449 3.859158 16 H 2.413809 2.528289 2.623149 3.047387 3.234577 6 7 8 9 10 6 H 0.000000 7 H 2.437116 0.000000 8 H 3.061494 1.826829 0.000000 9 C 3.304463 2.408006 2.323289 0.000000 10 C 3.479699 3.269402 2.478679 1.375033 0.000000 11 H 4.138806 2.601694 2.482881 1.076098 2.139462 12 H 2.959383 2.398677 2.984733 1.071852 2.136764 13 C 3.089273 3.851200 3.238380 2.404167 1.376996 14 H 4.321234 3.857144 2.610758 2.117792 1.075245 15 H 3.828295 4.774118 3.899382 3.376548 2.138693 16 H 2.673945 3.863929 3.742739 2.659018 2.124842 11 12 13 14 15 11 H 0.000000 12 H 1.822144 0.000000 13 C 3.380819 2.681595 0.000000 14 H 2.457828 3.074380 2.113745 0.000000 15 H 4.269177 3.743614 1.070248 2.451767 0.000000 16 H 3.727833 2.489128 1.069829 3.062686 1.827403 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.642762 -0.280614 -0.274631 2 6 0 -1.063882 0.825554 0.308462 3 1 0 -2.473257 -0.783387 0.190147 4 1 0 -1.470020 -0.535105 -1.301341 5 6 0 -0.009067 1.495183 -0.266743 6 1 0 -1.358465 1.097936 1.306128 7 1 0 0.431797 2.342178 0.216927 8 1 0 0.254578 1.319621 -1.286494 9 6 0 1.657229 0.269421 0.239062 10 6 0 1.041583 -0.824175 -0.322848 11 1 0 2.455116 0.780967 -0.270528 12 1 0 1.539533 0.498900 1.279425 13 6 0 0.015389 -1.485203 0.314400 14 1 0 1.267729 -1.085918 -1.340934 15 1 0 -0.459675 -2.335132 -0.129859 16 1 0 -0.178277 -1.301061 1.350315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7877038 3.8747916 2.4912129 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3889913569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.597473628 A.U. after 12 cycles Convg = 0.6432D-08 -V/T = 2.0011 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 -0.001502159 -0.012102040 0.021219421 2 6 0.014409334 0.026865016 -0.021622025 3 1 0.001647515 0.000095482 0.001515716 4 1 0.003807012 0.008003835 -0.005850204 5 6 -0.000540965 -0.005829344 0.016285619 6 1 -0.001128315 -0.000667901 -0.000174372 7 1 0.004769020 0.006711289 -0.006460409 8 1 0.006535167 0.010911909 -0.009884257 9 6 -0.001276739 0.012699433 -0.018272547 10 6 -0.015827257 -0.029154606 0.023116534 11 1 -0.002023369 0.000282514 -0.000321020 12 1 -0.002205491 -0.007456772 0.005788060 13 6 0.001584010 0.005405401 -0.018805353 14 1 0.000926256 0.000349469 0.000323524 15 1 -0.004328749 -0.008021347 0.007259793 16 1 -0.004845271 -0.008092338 0.005881521 ------------------------------------------------------------------- Cartesian Forces: Max 0.029154606 RMS 0.010858552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008781132 RMS 0.001825274 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 --- -0.03349 0.00370 0.00625 0.00760 0.00802 Eigenvalues --- 0.00955 0.01094 0.01136 0.01175 0.01262 Eigenvalues --- 0.01280 0.01373 0.01530 0.01594 0.01700 Eigenvalues --- 0.01932 0.02193 0.02423 0.02702 0.03129 Eigenvalues --- 0.04226 0.05241 0.05556 0.06053 0.06556 Eigenvalues --- 0.07330 0.08520 0.09810 0.21314 0.24410 Eigenvalues --- 0.25084 0.27892 0.28460 0.29405 0.30997 Eigenvalues --- 0.31792 0.33146 0.34258 0.35612 0.38829 Eigenvalues --- 0.39148 0.40224 Eigenvectors required to have negative eigenvalues: R17 R4 R19 R12 D90 1 0.29895 -0.28481 0.24983 -0.24385 0.18628 D14 D94 R6 D19 R20 1 0.18294 0.13790 -0.13540 0.12902 0.12409 RFO step: Lambda0=9.992799541D-07 Lambda=-1.90400859D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.01755263 RMS(Int)= 0.00044079 Iteration 2 RMS(Cart)= 0.00021174 RMS(Int)= 0.00031095 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00031095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60392 -0.00102 0.00000 0.00120 0.00184 2.60577 R2 2.03400 0.00005 0.00000 -0.00019 0.00007 2.03407 R3 2.02539 -0.00016 0.00000 0.00038 0.00042 2.02582 R4 4.02980 -0.00142 0.00000 -0.04011 -0.04009 3.98971 R5 4.48853 0.00446 0.00000 0.05744 0.05722 4.54575 R6 4.56144 -0.00032 0.00000 -0.00617 -0.00631 4.55513 R7 2.59925 -0.00078 0.00000 0.00376 0.00363 2.60288 R8 2.03206 0.00000 0.00000 -0.00012 -0.00012 2.03194 R9 5.19353 0.00391 0.00000 0.06075 0.06092 5.25445 R10 4.81953 0.00561 0.00000 0.07333 0.07325 4.89278 R11 4.77777 0.00683 0.00000 0.10976 0.10967 4.88744 R12 4.89193 -0.00268 0.00000 -0.05371 -0.05404 4.83788 R13 5.12292 -0.00092 0.00000 -0.00150 -0.00125 5.12168 R14 4.51947 0.00075 0.00000 0.00534 0.00551 4.52498 R15 2.02271 -0.00023 0.00000 0.00174 0.00182 2.02453 R16 2.01787 -0.00042 0.00000 0.00128 0.00134 2.01921 R17 4.02422 -0.00118 0.00000 -0.04021 -0.04017 3.98404 R18 4.81285 0.00602 0.00000 0.07696 0.07673 4.88958 R19 4.84829 -0.00280 0.00000 -0.05196 -0.05236 4.79592 R20 4.54375 0.00088 0.00000 0.00627 0.00664 4.55039 R21 4.55047 0.00399 0.00000 0.04508 0.04504 4.59552 R22 4.39038 0.00178 0.00000 0.02796 0.02770 4.41808 R23 4.68402 0.00878 0.00000 0.13555 0.13546 4.81949 R24 2.59844 -0.00138 0.00000 0.00336 0.00400 2.60243 R25 2.03353 0.00004 0.00000 -0.00044 -0.00016 2.03337 R26 2.02551 -0.00010 0.00000 0.00060 0.00073 2.02624 R27 2.60214 -0.00096 0.00000 0.00227 0.00194 2.60408 R28 2.03192 0.00004 0.00000 -0.00016 -0.00016 2.03176 R29 2.02248 -0.00029 0.00000 0.00165 0.00187 2.02434 R30 2.02168 -0.00020 0.00000 0.00086 0.00068 2.02237 A1 2.11345 -0.00016 0.00000 -0.00450 -0.00470 2.10875 A2 2.12736 0.00020 0.00000 -0.00791 -0.00950 2.11786 A3 2.04804 0.00282 0.00000 0.04313 0.04310 2.09114 A4 2.01207 -0.00104 0.00000 -0.00428 -0.00484 2.00723 A5 1.52474 -0.00084 0.00000 -0.00840 -0.00840 1.51634 A6 1.55076 -0.00051 0.00000 -0.00965 -0.00966 1.54110 A7 1.34152 0.00137 0.00000 0.02588 0.02605 1.36757 A8 2.03388 0.00113 0.00000 0.02337 0.02347 2.05735 A9 0.78285 -0.00054 0.00000 -0.00552 -0.00584 0.77701 A10 2.13652 -0.00075 0.00000 -0.00799 -0.00860 2.12793 A11 2.07243 0.00030 0.00000 0.00069 0.00036 2.07280 A12 1.31063 -0.00261 0.00000 -0.03739 -0.03753 1.27310 A13 2.06549 0.00017 0.00000 0.00201 0.00213 2.06762 A14 1.68861 0.00040 0.00000 0.00307 0.00288 1.69149 A15 1.88936 0.00007 0.00000 -0.00233 -0.00254 1.88682 A16 2.18346 -0.00041 0.00000 -0.00555 -0.00562 2.17784 A17 1.92120 -0.00015 0.00000 -0.00225 -0.00226 1.91893 A18 1.49743 0.00045 0.00000 0.00580 0.00574 1.50317 A19 0.82495 -0.00120 0.00000 -0.01449 -0.01450 0.81045 A20 1.39883 -0.00128 0.00000 -0.02011 -0.02046 1.37837 A21 2.10846 -0.00023 0.00000 -0.00429 -0.00488 2.10358 A22 2.10444 -0.00006 0.00000 -0.00478 -0.00530 2.09913 A23 1.79313 -0.00144 0.00000 -0.01087 -0.01105 1.78208 A24 2.21637 -0.00105 0.00000 -0.00510 -0.00510 2.21127 A25 1.59408 -0.00130 0.00000 -0.01253 -0.01224 1.58184 A26 2.04872 -0.00038 0.00000 -0.00595 -0.00747 2.04126 A27 2.16599 0.00175 0.00000 0.03543 0.03537 2.20136 A28 1.39525 0.00207 0.00000 0.03392 0.03429 1.42954 A29 1.34081 0.00291 0.00000 0.04721 0.04714 1.38794 A30 1.28250 0.00158 0.00000 0.03132 0.03152 1.31402 A31 1.96813 0.00149 0.00000 0.03369 0.03358 2.00171 A32 0.86351 -0.00062 0.00000 -0.00266 -0.00290 0.86062 A33 0.89070 -0.00105 0.00000 -0.01063 -0.01081 0.87989 A34 0.74808 -0.00001 0.00000 0.00366 0.00343 0.75152 A35 0.79207 -0.00079 0.00000 -0.00789 -0.00816 0.78390 A36 2.04091 0.00307 0.00000 0.04530 0.04524 2.08615 A37 1.53458 -0.00117 0.00000 -0.01135 -0.01129 1.52328 A38 1.33744 0.00147 0.00000 0.02957 0.02952 1.36696 A39 1.49253 -0.00056 0.00000 -0.00506 -0.00502 1.48751 A40 2.06493 0.00084 0.00000 0.02184 0.02186 2.08680 A41 2.11359 -0.00020 0.00000 -0.00430 -0.00468 2.10892 A42 2.11503 0.00015 0.00000 -0.00777 -0.00895 2.10608 A43 2.02560 -0.00090 0.00000 -0.00493 -0.00590 2.01970 A44 0.80811 -0.00044 0.00000 -0.00665 -0.00698 0.80114 A45 0.83239 -0.00127 0.00000 -0.01605 -0.01598 0.81641 A46 1.34049 -0.00296 0.00000 -0.04315 -0.04311 1.29738 A47 2.12321 -0.00001 0.00000 0.00094 0.00081 2.12403 A48 1.07997 -0.00099 0.00000 -0.01101 -0.01130 1.06867 A49 1.01607 -0.00121 0.00000 -0.01621 -0.01640 0.99966 A50 2.06861 -0.00342 0.00000 -0.05153 -0.05178 2.01683 A51 1.44956 0.00055 0.00000 0.00966 0.00974 1.45930 A52 1.69063 0.00028 0.00000 0.00196 0.00188 1.69250 A53 1.90636 -0.00014 0.00000 -0.00126 -0.00131 1.90506 A54 1.93745 -0.00042 0.00000 -0.01001 -0.01007 1.92737 A55 1.47988 0.00056 0.00000 0.00678 0.00680 1.48668 A56 2.12510 -0.00081 0.00000 -0.00844 -0.00889 2.11620 A57 2.07872 0.00036 0.00000 0.00072 0.00044 2.07916 A58 2.06924 0.00013 0.00000 0.00178 0.00165 2.07089 A59 1.75227 -0.00078 0.00000 -0.00382 -0.00402 1.74825 A60 0.85982 -0.00049 0.00000 -0.00236 -0.00256 0.85726 A61 0.89650 -0.00092 0.00000 -0.01083 -0.01113 0.88537 A62 2.13024 0.00220 0.00000 0.04118 0.04115 2.17139 A63 0.74185 -0.00005 0.00000 0.00425 0.00411 0.74596 A64 2.17012 -0.00045 0.00000 0.00204 0.00200 2.17212 A65 1.33733 0.00251 0.00000 0.04277 0.04299 1.38032 A66 1.39569 0.00065 0.00000 0.01284 0.01298 1.40867 A67 1.32777 0.00306 0.00000 0.04935 0.04953 1.37730 A68 2.06390 0.00046 0.00000 0.01592 0.01580 2.07970 A69 2.11756 -0.00004 0.00000 -0.00411 -0.00483 2.11273 A70 2.09485 -0.00032 0.00000 -0.00417 -0.00466 2.09019 A71 2.04685 -0.00034 0.00000 -0.00648 -0.00756 2.03930 D1 -3.13216 0.00035 0.00000 -0.00343 -0.00332 -3.13548 D2 0.15356 0.00259 0.00000 0.03973 0.03975 0.19330 D3 2.28613 0.00089 0.00000 0.01546 0.01577 2.30191 D4 -0.26500 -0.00421 0.00000 -0.07812 -0.07780 -0.34280 D5 3.02072 -0.00196 0.00000 -0.03496 -0.03474 2.98598 D6 -1.12989 -0.00367 0.00000 -0.05923 -0.05871 -1.18860 D7 1.32619 -0.00054 0.00000 -0.02159 -0.02147 1.30471 D8 -1.67128 0.00171 0.00000 0.02157 0.02159 -1.64969 D9 0.46130 0.00000 0.00000 -0.00270 -0.00238 0.45891 D10 1.11803 0.00450 0.00000 0.06882 0.06869 1.18672 D11 -2.28312 0.00031 0.00000 -0.00181 -0.00166 -2.28479 D12 -0.87557 0.00038 0.00000 0.00326 0.00349 -0.87208 D13 -0.49966 -0.00029 0.00000 -0.00282 -0.00310 -0.50275 D14 -3.12355 0.00038 0.00000 0.00065 0.00067 -3.12288 D15 0.24544 0.00392 0.00000 0.07949 0.07944 0.32489 D16 -1.38632 0.00287 0.00000 0.04658 0.04676 -1.33956 D17 -1.35694 0.00241 0.00000 0.04262 0.04272 -1.31422 D18 -1.80710 0.00302 0.00000 0.04887 0.04896 -1.75813 D19 -0.12554 -0.00185 0.00000 -0.04245 -0.04240 -0.16794 D20 -3.03972 0.00169 0.00000 0.03639 0.03637 -3.00336 D21 1.61170 0.00064 0.00000 0.00348 0.00368 1.61538 D22 1.64107 0.00018 0.00000 -0.00047 -0.00035 1.64072 D23 1.19092 0.00080 0.00000 0.00578 0.00589 1.19681 D24 -2.17051 -0.00200 0.00000 -0.04261 -0.04247 -2.21298 D25 1.19849 0.00154 0.00000 0.03623 0.03630 1.23479 D26 -0.43327 0.00049 0.00000 0.00332 0.00361 -0.42966 D27 -0.40390 0.00003 0.00000 -0.00063 -0.00042 -0.40432 D28 -0.85405 0.00064 0.00000 0.00562 0.00582 -0.84823 D29 -1.78666 -0.00249 0.00000 -0.04883 -0.04864 -1.83530 D30 1.58234 0.00105 0.00000 0.03001 0.03013 1.61247 D31 -0.04942 0.00000 0.00000 -0.00290 -0.00256 -0.05198 D32 -0.02005 -0.00046 0.00000 -0.00686 -0.00659 -0.02664 D33 -0.47020 0.00015 0.00000 -0.00061 -0.00035 -0.47055 D34 0.43334 0.00098 0.00000 0.01837 0.01831 0.45165 D35 1.88851 0.00049 0.00000 0.01152 0.01131 1.89982 D36 3.12950 0.00020 0.00000 0.00289 0.00277 3.13227 D37 1.10054 0.00146 0.00000 0.02667 0.02643 1.12696 D38 2.43882 -0.00036 0.00000 -0.00532 -0.00517 2.43365 D39 -2.38919 -0.00085 0.00000 -0.01217 -0.01217 -2.40136 D40 -1.14820 -0.00114 0.00000 -0.02080 -0.02071 -1.16892 D41 3.10602 0.00012 0.00000 0.00298 0.00295 3.10896 D42 1.74900 0.00019 0.00000 -0.00100 -0.00082 1.74818 D43 -3.07902 -0.00030 0.00000 -0.00784 -0.00782 -3.08684 D44 -1.83803 -0.00060 0.00000 -0.01648 -0.01636 -1.85439 D45 2.41619 0.00067 0.00000 0.00730 0.00730 2.42349 D46 -2.64585 0.00008 0.00000 -0.00556 -0.00562 -2.65147 D47 -1.66603 0.00067 0.00000 0.00662 0.00664 -1.65939 D48 -2.19373 0.00003 0.00000 0.00089 0.00116 -2.19257 D49 1.48146 -0.00026 0.00000 -0.00856 -0.00865 1.47282 D50 2.46128 0.00033 0.00000 0.00362 0.00361 2.46490 D51 1.93358 -0.00032 0.00000 -0.00211 -0.00186 1.93172 D52 -0.94290 0.00133 0.00000 0.01818 0.01848 -0.92442 D53 -0.55800 -0.00084 0.00000 -0.02092 -0.02054 -0.57854 D54 -1.11244 -0.00062 0.00000 -0.01888 -0.01867 -1.13111 D55 -1.60155 -0.00004 0.00000 -0.01172 -0.01158 -1.61313 D56 -1.05571 -0.00034 0.00000 -0.01782 -0.01750 -1.07321 D57 -3.14024 -0.00049 0.00000 -0.01543 -0.01513 3.12782 D58 3.01660 0.00031 0.00000 0.00404 0.00368 3.02027 D59 2.09387 0.00030 0.00000 0.00847 0.00833 2.10220 D60 -2.03382 0.00054 0.00000 0.01097 0.01063 -2.02319 D61 -2.72379 0.00004 0.00000 0.00112 0.00119 -2.72260 D62 2.63666 0.00004 0.00000 0.00556 0.00585 2.64251 D63 -1.49102 0.00027 0.00000 0.00806 0.00815 -1.48288 D64 2.56958 -0.00072 0.00000 -0.01022 -0.01008 2.55950 D65 1.64685 -0.00072 0.00000 -0.00579 -0.00542 1.64143 D66 -2.48083 -0.00049 0.00000 -0.00329 -0.00312 -2.48396 D67 1.95594 0.00175 0.00000 0.02167 0.02234 1.97828 D68 -0.39527 -0.00046 0.00000 -0.00535 -0.00575 -0.40102 D69 -0.03286 -0.00070 0.00000 -0.00608 -0.00621 -0.03908 D70 -1.30350 0.00050 0.00000 0.01872 0.01856 -1.28494 D71 1.68342 -0.00195 0.00000 -0.02610 -0.02611 1.65731 D72 -2.22813 -0.00107 0.00000 -0.02147 -0.02176 -2.24989 D73 -1.86572 -0.00131 0.00000 -0.02221 -0.02223 -1.88795 D74 -3.13636 -0.00011 0.00000 0.00259 0.00255 -3.13382 D75 -0.14944 -0.00257 0.00000 -0.04222 -0.04213 -0.19156 D76 1.17984 0.00336 0.00000 0.05591 0.05541 1.23525 D77 1.54225 0.00312 0.00000 0.05518 0.05494 1.59719 D78 0.27161 0.00432 0.00000 0.07998 0.07971 0.35132 D79 -3.02465 0.00186 0.00000 0.03516 0.03504 -2.98961 D80 0.51329 -0.00113 0.00000 -0.01364 -0.01398 0.49931 D81 0.52388 -0.00091 0.00000 -0.01366 -0.01396 0.50992 D82 2.18259 0.00222 0.00000 0.04389 0.04371 2.22630 D83 -1.19863 -0.00126 0.00000 -0.02970 -0.02980 -1.22844 D84 0.15261 -0.00071 0.00000 -0.01093 -0.01123 0.14139 D85 0.16319 -0.00049 0.00000 -0.01095 -0.01120 0.15199 D86 1.82190 0.00265 0.00000 0.04660 0.04646 1.86837 D87 -1.55931 -0.00084 0.00000 -0.02700 -0.02705 -1.58637 D88 1.47111 -0.00363 0.00000 -0.05880 -0.05889 1.41222 D89 1.48169 -0.00341 0.00000 -0.05882 -0.05887 1.42282 D90 3.14040 -0.00027 0.00000 -0.00128 -0.00120 3.13920 D91 -0.24082 -0.00376 0.00000 -0.07487 -0.07471 -0.31554 D92 -1.51663 -0.00120 0.00000 -0.01414 -0.01432 -1.53096 D93 -1.50605 -0.00099 0.00000 -0.01416 -0.01430 -1.52035 D94 0.15266 0.00215 0.00000 0.04339 0.04336 0.19602 D95 3.05463 -0.00134 0.00000 -0.03020 -0.03015 3.02448 Item Value Threshold Converged? Maximum Force 0.008781 0.000450 NO RMS Force 0.001825 0.000300 NO Maximum Displacement 0.070077 0.001800 NO RMS Displacement 0.017567 0.001200 NO Predicted change in Energy=-9.209458D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.814430 2.173774 -0.621677 2 6 0 -4.134945 3.020862 0.228110 3 1 0 -5.820878 2.395180 -0.932546 4 1 0 -4.294501 1.467918 -1.238653 5 6 0 -2.844351 2.763356 0.634620 6 1 0 -4.679349 3.807834 0.718488 7 1 0 -2.343403 3.428102 1.309102 8 1 0 -2.234001 2.077763 0.087656 9 6 0 -3.129556 1.262470 2.087472 10 6 0 -3.827105 0.444253 1.226958 11 1 0 -2.109340 1.044106 2.350673 12 1 0 -3.647298 1.931093 2.746705 13 6 0 -5.130945 0.720715 0.876944 14 1 0 -3.296168 -0.313985 0.680010 15 1 0 -5.669860 0.083235 0.205572 16 1 0 -5.710513 1.392594 1.475264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378911 0.000000 3 H 1.076382 2.140320 0.000000 4 H 1.072016 2.142075 1.812000 0.000000 5 C 2.409793 1.377386 3.383973 2.700046 0.000000 6 H 2.117651 1.075254 2.454505 3.074690 2.113098 7 H 3.377458 2.131668 4.264357 3.760341 1.071336 8 H 2.677870 2.126676 3.742626 2.525206 1.068520 9 C 3.317946 2.749541 4.200804 3.530214 2.108265 10 C 2.717260 2.780535 3.527705 2.710274 2.587452 11 H 4.174749 3.537784 5.136190 4.223483 2.537893 12 H 3.573106 2.787241 4.298455 4.064047 2.407963 13 C 2.111262 2.589146 2.560097 2.394515 3.075649 14 H 3.191935 3.468279 4.039068 2.802340 3.110663 15 H 2.405505 3.314532 2.581320 2.427909 3.917988 16 H 2.410471 2.586323 2.610538 3.062044 3.286420 6 7 8 9 10 6 H 0.000000 7 H 2.439193 0.000000 8 H 3.061180 1.824093 0.000000 9 C 3.279459 2.431843 2.337945 0.000000 10 C 3.506927 3.333388 2.550362 1.377148 0.000000 11 H 4.111833 2.612105 2.491031 1.076011 2.138522 12 H 2.949737 2.451097 3.014874 1.072241 2.133694 13 C 3.123996 3.909872 3.294973 2.400924 1.378020 14 H 4.347880 3.912382 2.683196 2.119886 1.075161 15 H 3.888037 4.844711 3.974566 3.374208 2.137594 16 H 2.733020 3.938062 3.805398 2.655762 2.123260 11 12 13 14 15 11 H 0.000000 12 H 1.819038 0.000000 13 C 3.377360 2.676234 0.000000 14 H 2.458472 3.071627 2.115607 0.000000 15 H 4.266384 3.736668 1.071237 2.453016 0.000000 16 H 3.722397 2.482620 1.070190 3.061683 1.824333 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.586621 -0.389176 -0.273164 2 6 0 -1.121537 0.773689 0.303758 3 1 0 -2.385024 -0.949598 0.181892 4 1 0 -1.414039 -0.605633 -1.308818 5 6 0 -0.106163 1.512202 -0.262641 6 1 0 -1.438762 1.019126 1.301405 7 1 0 0.249530 2.403438 0.213743 8 1 0 0.146796 1.379357 -1.292252 9 6 0 1.599108 0.380669 0.243782 10 6 0 1.102771 -0.774799 -0.317538 11 1 0 2.368164 0.947875 -0.250819 12 1 0 1.477486 0.576025 1.291037 13 6 0 0.111572 -1.502957 0.303951 14 1 0 1.358208 -1.014442 -1.334049 15 1 0 -0.273723 -2.400173 -0.136619 16 1 0 -0.083421 -1.353740 1.345594 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6942601 3.9404269 2.4884401 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2229640878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.606634079 A.U. after 14 cycles Convg = 0.3587D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002012350 -0.009753197 0.016221020 2 6 0.010711616 0.020422442 -0.017457755 3 1 0.001387228 0.000043088 0.001427313 4 1 0.002812640 0.006332030 -0.004571791 5 6 -0.001089506 -0.006180251 0.014273625 6 1 -0.000854717 -0.000522856 -0.000055018 7 1 0.003720874 0.004829901 -0.004911557 8 1 0.005335383 0.008656157 -0.007827132 9 6 -0.000129585 0.010195680 -0.014349958 10 6 -0.011628401 -0.021672537 0.018710210 11 1 -0.001685507 0.000188859 -0.000220418 12 1 -0.001338307 -0.005735436 0.004429221 13 6 0.001476797 0.005355946 -0.016235338 14 1 0.000714057 0.000162765 0.000362048 15 1 -0.003253817 -0.005844579 0.005519238 16 1 -0.004166403 -0.006478010 0.004686292 ------------------------------------------------------------------- Cartesian Forces: Max 0.021672537 RMS 0.008558085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006548789 RMS 0.001370631 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 --- -0.03337 0.00369 0.00625 0.00769 0.00873 Eigenvalues --- 0.00953 0.01090 0.01116 0.01165 0.01262 Eigenvalues --- 0.01291 0.01369 0.01527 0.01585 0.01696 Eigenvalues --- 0.01927 0.02185 0.02406 0.02682 0.03130 Eigenvalues --- 0.04211 0.05211 0.05504 0.06034 0.06529 Eigenvalues --- 0.07179 0.08300 0.09690 0.21213 0.24308 Eigenvalues --- 0.24950 0.27777 0.28371 0.29333 0.30935 Eigenvalues --- 0.31667 0.32931 0.34050 0.35401 0.38814 Eigenvalues --- 0.39143 0.40156 Eigenvectors required to have negative eigenvalues: R17 R4 R19 R12 D90 1 0.30090 -0.28650 0.25120 -0.24526 0.18458 D14 D94 R6 D19 R20 1 0.18147 0.13721 -0.13699 0.12816 0.12408 RFO step: Lambda0=3.557151848D-07 Lambda=-1.33402259D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.01695216 RMS(Int)= 0.00047553 Iteration 2 RMS(Cart)= 0.00023472 RMS(Int)= 0.00034130 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00034130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60577 -0.00043 0.00000 0.00332 0.00391 2.60968 R2 2.03407 -0.00010 0.00000 -0.00051 -0.00024 2.03382 R3 2.02582 -0.00003 0.00000 0.00083 0.00088 2.02670 R4 3.98971 -0.00131 0.00000 -0.04578 -0.04579 3.94391 R5 4.54575 0.00307 0.00000 0.05085 0.05060 4.59635 R6 4.55513 -0.00018 0.00000 -0.00624 -0.00637 4.54876 R7 2.60288 0.00008 0.00000 0.00553 0.00544 2.60832 R8 2.03194 0.00002 0.00000 -0.00003 -0.00003 2.03190 R9 5.25445 0.00312 0.00000 0.06143 0.06159 5.31604 R10 4.89278 0.00394 0.00000 0.06726 0.06719 4.95997 R11 4.88744 0.00520 0.00000 0.11217 0.11211 4.99955 R12 4.83788 -0.00225 0.00000 -0.05770 -0.05802 4.77986 R13 5.12168 -0.00023 0.00000 0.00830 0.00857 5.13024 R14 4.52498 0.00046 0.00000 0.00410 0.00429 4.52927 R15 2.02453 0.00002 0.00000 0.00229 0.00239 2.02692 R16 2.01921 -0.00016 0.00000 0.00233 0.00250 2.02172 R17 3.98404 -0.00116 0.00000 -0.04576 -0.04572 3.93833 R18 4.88958 0.00417 0.00000 0.06920 0.06892 4.95849 R19 4.79592 -0.00220 0.00000 -0.05192 -0.05221 4.74371 R20 4.55039 0.00060 0.00000 0.00286 0.00317 4.55356 R21 4.59552 0.00269 0.00000 0.03683 0.03678 4.63229 R22 4.41808 0.00139 0.00000 0.03042 0.03015 4.44822 R23 4.81949 0.00655 0.00000 0.13767 0.13759 4.95708 R24 2.60243 -0.00054 0.00000 0.00516 0.00576 2.60820 R25 2.03337 -0.00010 0.00000 -0.00067 -0.00044 2.03293 R26 2.02624 -0.00006 0.00000 0.00097 0.00113 2.02737 R27 2.60408 -0.00001 0.00000 0.00418 0.00378 2.60786 R28 2.03176 0.00005 0.00000 0.00002 0.00002 2.03178 R29 2.02434 -0.00010 0.00000 0.00219 0.00242 2.02676 R30 2.02237 0.00005 0.00000 0.00151 0.00137 2.02374 A1 2.10875 -0.00017 0.00000 -0.00613 -0.00636 2.10239 A2 2.11786 -0.00019 0.00000 -0.01174 -0.01344 2.10442 A3 2.09114 0.00209 0.00000 0.04307 0.04308 2.13422 A4 2.00723 -0.00061 0.00000 -0.00437 -0.00502 2.00221 A5 1.51634 -0.00054 0.00000 -0.00609 -0.00611 1.51023 A6 1.54110 -0.00042 0.00000 -0.01041 -0.01039 1.53071 A7 1.36757 0.00108 0.00000 0.02682 0.02709 1.39466 A8 2.05735 0.00094 0.00000 0.02551 0.02565 2.08299 A9 0.77701 -0.00037 0.00000 -0.00582 -0.00616 0.77085 A10 2.12793 -0.00053 0.00000 -0.00868 -0.00946 2.11847 A11 2.07280 0.00012 0.00000 -0.00044 -0.00078 2.07202 A12 1.27310 -0.00184 0.00000 -0.03614 -0.03633 1.23677 A13 2.06762 0.00012 0.00000 0.00152 0.00163 2.06925 A14 1.69149 0.00022 0.00000 0.00033 0.00010 1.69159 A15 1.88682 -0.00001 0.00000 -0.00482 -0.00509 1.88173 A16 2.17784 -0.00028 0.00000 -0.00710 -0.00716 2.17068 A17 1.91893 -0.00012 0.00000 -0.00251 -0.00252 1.91641 A18 1.50317 0.00027 0.00000 0.00504 0.00503 1.50820 A19 0.81045 -0.00072 0.00000 -0.01392 -0.01398 0.79646 A20 1.37837 -0.00092 0.00000 -0.02296 -0.02337 1.35499 A21 2.10358 -0.00018 0.00000 -0.00541 -0.00610 2.09748 A22 2.09913 -0.00015 0.00000 -0.00639 -0.00715 2.09199 A23 1.78208 -0.00085 0.00000 -0.00698 -0.00716 1.77493 A24 2.21127 -0.00060 0.00000 -0.00153 -0.00154 2.20973 A25 1.58184 -0.00074 0.00000 -0.00745 -0.00713 1.57470 A26 2.04126 -0.00045 0.00000 -0.01049 -0.01221 2.02905 A27 2.20136 0.00137 0.00000 0.03452 0.03447 2.23584 A28 1.42954 0.00156 0.00000 0.03411 0.03446 1.46400 A29 1.38794 0.00213 0.00000 0.04446 0.04441 1.43235 A30 1.31402 0.00132 0.00000 0.03456 0.03480 1.34882 A31 2.00171 0.00126 0.00000 0.03793 0.03786 2.03957 A32 0.86062 -0.00040 0.00000 -0.00296 -0.00320 0.85742 A33 0.87989 -0.00070 0.00000 -0.00952 -0.00971 0.87018 A34 0.75152 -0.00001 0.00000 0.00332 0.00306 0.75458 A35 0.78390 -0.00053 0.00000 -0.00796 -0.00826 0.77564 A36 2.08615 0.00224 0.00000 0.04484 0.04478 2.13093 A37 1.52328 -0.00073 0.00000 -0.00725 -0.00718 1.51611 A38 1.36696 0.00116 0.00000 0.02876 0.02872 1.39567 A39 1.48751 -0.00033 0.00000 -0.00279 -0.00264 1.48487 A40 2.08680 0.00075 0.00000 0.02213 0.02210 2.10889 A41 2.10892 -0.00020 0.00000 -0.00674 -0.00722 2.10169 A42 2.10608 -0.00014 0.00000 -0.00956 -0.01078 2.09530 A43 2.01970 -0.00063 0.00000 -0.00668 -0.00775 2.01195 A44 0.80114 -0.00039 0.00000 -0.00797 -0.00830 0.79284 A45 0.81641 -0.00081 0.00000 -0.01568 -0.01566 0.80075 A46 1.29738 -0.00206 0.00000 -0.04138 -0.04132 1.25606 A47 2.12403 0.00000 0.00000 0.00107 0.00091 2.12493 A48 1.06867 -0.00066 0.00000 -0.01111 -0.01140 1.05728 A49 0.99966 -0.00082 0.00000 -0.01661 -0.01679 0.98287 A50 2.01683 -0.00249 0.00000 -0.05126 -0.05148 1.96535 A51 1.45930 0.00046 0.00000 0.01077 0.01083 1.47013 A52 1.69250 0.00015 0.00000 -0.00013 -0.00019 1.69231 A53 1.90506 -0.00010 0.00000 -0.00058 -0.00068 1.90438 A54 1.92737 -0.00039 0.00000 -0.01309 -0.01316 1.91421 A55 1.48668 0.00038 0.00000 0.00707 0.00710 1.49378 A56 2.11620 -0.00052 0.00000 -0.00713 -0.00774 2.10846 A57 2.07916 0.00013 0.00000 -0.00126 -0.00151 2.07765 A58 2.07089 0.00006 0.00000 0.00029 0.00016 2.07106 A59 1.74825 -0.00045 0.00000 -0.00037 -0.00062 1.74763 A60 0.85726 -0.00033 0.00000 -0.00219 -0.00241 0.85485 A61 0.88537 -0.00065 0.00000 -0.01052 -0.01087 0.87451 A62 2.17139 0.00171 0.00000 0.04152 0.04149 2.21288 A63 0.74596 0.00002 0.00000 0.00458 0.00441 0.75037 A64 2.17212 -0.00021 0.00000 0.00584 0.00578 2.17790 A65 1.38032 0.00193 0.00000 0.04399 0.04422 1.42454 A66 1.40867 0.00054 0.00000 0.01377 0.01394 1.42261 A67 1.37730 0.00230 0.00000 0.04825 0.04850 1.42580 A68 2.07970 0.00048 0.00000 0.01854 0.01843 2.09813 A69 2.11273 -0.00010 0.00000 -0.00631 -0.00716 2.10557 A70 2.09019 -0.00025 0.00000 -0.00463 -0.00526 2.08493 A71 2.03930 -0.00041 0.00000 -0.01027 -0.01153 2.02776 D1 -3.13548 0.00013 0.00000 -0.00643 -0.00633 3.14138 D2 0.19330 0.00195 0.00000 0.04084 0.04080 0.23410 D3 2.30191 0.00079 0.00000 0.01627 0.01652 2.31843 D4 -0.34280 -0.00330 0.00000 -0.08332 -0.08289 -0.42569 D5 2.98598 -0.00148 0.00000 -0.03605 -0.03575 2.95023 D6 -1.18860 -0.00265 0.00000 -0.06062 -0.06003 -1.24863 D7 1.30471 -0.00061 0.00000 -0.02686 -0.02673 1.27798 D8 -1.64969 0.00121 0.00000 0.02041 0.02040 -1.62929 D9 0.45891 0.00004 0.00000 -0.00416 -0.00387 0.45504 D10 1.18672 0.00326 0.00000 0.06885 0.06854 1.25526 D11 -2.28479 0.00009 0.00000 -0.00408 -0.00400 -2.28879 D12 -0.87208 0.00019 0.00000 0.00377 0.00392 -0.86816 D13 -0.50275 -0.00029 0.00000 -0.00511 -0.00549 -0.50824 D14 -3.12288 0.00025 0.00000 0.00162 0.00167 -3.12121 D15 0.32489 0.00327 0.00000 0.08819 0.08808 0.41296 D16 -1.33956 0.00220 0.00000 0.04835 0.04851 -1.29105 D17 -1.31422 0.00192 0.00000 0.04581 0.04589 -1.26833 D18 -1.75813 0.00230 0.00000 0.04961 0.04969 -1.70844 D19 -0.16794 -0.00157 0.00000 -0.04571 -0.04564 -0.21358 D20 -3.00336 0.00145 0.00000 0.04085 0.04077 -2.96259 D21 1.61538 0.00039 0.00000 0.00101 0.00120 1.61658 D22 1.64072 0.00011 0.00000 -0.00153 -0.00141 1.63931 D23 1.19681 0.00048 0.00000 0.00228 0.00239 1.19919 D24 -2.21298 -0.00162 0.00000 -0.04352 -0.04332 -2.25630 D25 1.23479 0.00140 0.00000 0.04305 0.04308 1.27787 D26 -0.42966 0.00033 0.00000 0.00321 0.00352 -0.42614 D27 -0.40432 0.00005 0.00000 0.00067 0.00090 -0.40342 D28 -0.84823 0.00043 0.00000 0.00447 0.00470 -0.84353 D29 -1.83530 -0.00194 0.00000 -0.04956 -0.04935 -1.88465 D30 1.61247 0.00109 0.00000 0.03700 0.03706 1.64953 D31 -0.05198 0.00002 0.00000 -0.00284 -0.00251 -0.05449 D32 -0.02664 -0.00026 0.00000 -0.00538 -0.00512 -0.03176 D33 -0.47055 0.00012 0.00000 -0.00157 -0.00132 -0.47187 D34 0.45165 0.00077 0.00000 0.01845 0.01837 0.47002 D35 1.89982 0.00046 0.00000 0.01163 0.01148 1.91131 D36 3.13227 0.00012 0.00000 0.00217 0.00204 3.13431 D37 1.12696 0.00110 0.00000 0.02647 0.02624 1.15321 D38 2.43365 -0.00022 0.00000 -0.00441 -0.00429 2.42936 D39 -2.40136 -0.00054 0.00000 -0.01123 -0.01117 -2.41254 D40 -1.16892 -0.00088 0.00000 -0.02068 -0.02062 -1.18954 D41 3.10896 0.00011 0.00000 0.00362 0.00358 3.11255 D42 1.74818 0.00003 0.00000 -0.00301 -0.00288 1.74530 D43 -3.08684 -0.00028 0.00000 -0.00984 -0.00976 -3.09660 D44 -1.85439 -0.00063 0.00000 -0.01929 -0.01921 -1.87360 D45 2.42349 0.00036 0.00000 0.00501 0.00499 2.42848 D46 -2.65147 -0.00005 0.00000 -0.00841 -0.00851 -2.65999 D47 -1.65939 0.00044 0.00000 0.00409 0.00406 -1.65533 D48 -2.19257 0.00001 0.00000 0.00197 0.00227 -2.19030 D49 1.47282 -0.00026 0.00000 -0.00932 -0.00943 1.46338 D50 2.46490 0.00023 0.00000 0.00318 0.00314 2.46804 D51 1.93172 -0.00019 0.00000 0.00106 0.00135 1.93307 D52 -0.92442 0.00095 0.00000 0.01699 0.01737 -0.90705 D53 -0.57854 -0.00069 0.00000 -0.02108 -0.02073 -0.59926 D54 -1.13111 -0.00062 0.00000 -0.01943 -0.01926 -1.15037 D55 -1.61313 -0.00023 0.00000 -0.01283 -0.01267 -1.62580 D56 -1.07321 -0.00044 0.00000 -0.01927 -0.01895 -1.09216 D57 3.12782 -0.00046 0.00000 -0.01592 -0.01561 3.11221 D58 3.02027 0.00017 0.00000 0.00319 0.00281 3.02308 D59 2.10220 0.00035 0.00000 0.01105 0.01091 2.11311 D60 -2.02319 0.00045 0.00000 0.01109 0.01074 -2.01245 D61 -2.72260 -0.00001 0.00000 0.00224 0.00229 -2.72032 D62 2.64251 0.00017 0.00000 0.01010 0.01039 2.65290 D63 -1.48288 0.00027 0.00000 0.01014 0.01022 -1.47266 D64 2.55950 -0.00051 0.00000 -0.00832 -0.00817 2.55133 D65 1.64143 -0.00033 0.00000 -0.00046 -0.00007 1.64136 D66 -2.48396 -0.00023 0.00000 -0.00042 -0.00024 -2.48420 D67 1.97828 0.00123 0.00000 0.02026 0.02095 1.99922 D68 -0.40102 -0.00038 0.00000 -0.00471 -0.00510 -0.40612 D69 -0.03908 -0.00047 0.00000 -0.00451 -0.00469 -0.04376 D70 -1.28494 0.00058 0.00000 0.02369 0.02356 -1.26138 D71 1.65731 -0.00137 0.00000 -0.02340 -0.02339 1.63392 D72 -2.24989 -0.00097 0.00000 -0.02459 -0.02479 -2.27468 D73 -1.88795 -0.00106 0.00000 -0.02439 -0.02437 -1.91232 D74 -3.13382 -0.00001 0.00000 0.00381 0.00388 -3.12994 D75 -0.19156 -0.00196 0.00000 -0.04328 -0.04308 -0.23464 D76 1.23525 0.00248 0.00000 0.05551 0.05500 1.29025 D77 1.59719 0.00238 0.00000 0.05571 0.05542 1.65261 D78 0.35132 0.00343 0.00000 0.08392 0.08367 0.43499 D79 -2.98961 0.00149 0.00000 0.03682 0.03672 -2.95290 D80 0.49931 -0.00082 0.00000 -0.01488 -0.01525 0.48406 D81 0.50992 -0.00072 0.00000 -0.01652 -0.01689 0.49303 D82 2.22630 0.00177 0.00000 0.04449 0.04422 2.27052 D83 -1.22844 -0.00113 0.00000 -0.03617 -0.03627 -1.26470 D84 0.14139 -0.00058 0.00000 -0.01316 -0.01339 0.12800 D85 0.15199 -0.00048 0.00000 -0.01480 -0.01502 0.13697 D86 1.86837 0.00201 0.00000 0.04621 0.04609 1.91445 D87 -1.58637 -0.00089 0.00000 -0.03445 -0.03440 -1.62077 D88 1.41222 -0.00276 0.00000 -0.06125 -0.06132 1.35089 D89 1.42282 -0.00266 0.00000 -0.06289 -0.06296 1.35986 D90 3.13920 -0.00017 0.00000 -0.00188 -0.00185 3.13735 D91 -0.31554 -0.00307 0.00000 -0.08254 -0.08234 -0.39787 D92 -1.53096 -0.00083 0.00000 -0.01420 -0.01436 -1.54532 D93 -1.52035 -0.00073 0.00000 -0.01585 -0.01600 -1.53635 D94 0.19602 0.00176 0.00000 0.04516 0.04511 0.24113 D95 3.02448 -0.00114 0.00000 -0.03550 -0.03538 2.98910 Item Value Threshold Converged? Maximum Force 0.006549 0.000450 NO RMS Force 0.001371 0.000300 NO Maximum Displacement 0.067151 0.001800 NO RMS Displacement 0.016974 0.001200 NO Predicted change in Energy=-6.857450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.804895 2.164738 -0.591779 2 6 0 -4.116862 3.038502 0.226914 3 1 0 -5.809583 2.388321 -0.906313 4 1 0 -4.276071 1.484261 -1.230150 5 6 0 -2.827990 2.770684 0.641901 6 1 0 -4.662235 3.824250 0.718142 7 1 0 -2.318258 3.453882 1.292963 8 1 0 -2.209376 2.113066 0.067944 9 6 0 -3.142740 1.276718 2.060478 10 6 0 -3.845420 0.425183 1.232180 11 1 0 -2.126378 1.054549 2.334250 12 1 0 -3.667981 1.924127 2.735733 13 6 0 -5.144957 0.709317 0.864861 14 1 0 -3.311605 -0.336081 0.692263 15 1 0 -5.687220 0.047700 0.217942 16 1 0 -5.735075 1.360052 1.477370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380982 0.000000 3 H 1.076252 2.138281 0.000000 4 H 1.072484 2.136364 1.809379 0.000000 5 C 2.407756 1.380264 3.381281 2.693770 0.000000 6 H 2.119015 1.075238 2.452988 3.069286 2.116664 7 H 3.376020 2.131661 4.261641 3.752139 1.072599 8 H 2.678548 2.126077 3.739843 2.520253 1.069846 9 C 3.253583 2.723004 4.141202 3.486509 2.084073 10 C 2.696937 2.813126 3.504996 2.714807 2.623922 11 H 4.119298 3.512686 5.083915 4.184589 2.510264 12 H 3.524600 2.781636 4.250463 4.036272 2.409643 13 C 2.087030 2.624702 2.529395 2.396784 3.109225 14 H 3.183201 3.500400 4.027121 2.817714 3.144584 15 H 2.432281 3.378017 2.599505 2.480326 3.971092 16 H 2.407101 2.645647 2.597082 3.078114 3.337519 6 7 8 9 10 6 H 0.000000 7 H 2.441684 0.000000 8 H 3.060624 1.819426 0.000000 9 C 3.255864 2.451304 2.353898 0.000000 10 C 3.533423 3.392482 2.623172 1.380198 0.000000 11 H 4.088229 2.622574 2.502696 1.075780 2.136765 12 H 2.944433 2.498698 3.046362 1.072840 2.130490 13 C 3.155528 3.963097 3.350108 2.400065 1.380019 14 H 4.374154 3.963761 2.757355 2.121708 1.075170 15 H 3.945012 4.909954 4.047670 3.373396 2.136212 16 H 2.792792 4.011579 3.870925 2.658413 2.122474 11 12 13 14 15 11 H 0.000000 12 H 1.814908 0.000000 13 C 3.374923 2.675328 0.000000 14 H 2.456570 3.067786 2.117504 0.000000 15 H 4.262875 3.733306 1.072516 2.452715 0.000000 16 H 3.721595 2.484861 1.070917 3.060468 1.819538 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493253 -0.579799 0.271344 2 6 0 1.217516 0.647821 -0.297893 3 1 0 2.219019 -1.237413 -0.174893 4 1 0 1.317290 -0.748729 1.315719 5 6 0 0.290338 1.505892 0.258150 6 1 0 1.566784 0.844861 -1.295552 7 1 0 0.077562 2.446943 -0.210485 8 1 0 0.051043 1.430258 1.298144 9 6 0 -1.504041 0.574506 -0.247894 10 6 0 -1.202457 -0.651385 0.309948 11 1 0 -2.205027 1.233994 0.232725 12 1 0 -1.375466 0.731652 -1.301345 13 6 0 -0.294181 -1.497826 -0.292567 14 1 0 -1.498580 -0.850311 1.324211 15 1 0 -0.058896 -2.448203 0.145286 16 1 0 -0.096301 -1.398313 -1.340328 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6324145 3.9882522 2.4848201 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0703091957 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.613424128 A.U. after 14 cycles Convg = 0.5147D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001922572 -0.006849176 0.010950772 2 6 0.006996885 0.013718954 -0.012711252 3 1 0.001005374 0.000047017 0.001146738 4 1 0.001669279 0.004425576 -0.003238535 5 6 -0.001287249 -0.005500735 0.010877667 6 1 -0.000547919 -0.000365765 0.000091281 7 1 0.002540982 0.002980122 -0.003243216 8 1 0.003871953 0.006271633 -0.005466677 9 6 0.000533139 0.007262037 -0.010039319 10 6 -0.007642040 -0.014295608 0.013779475 11 1 -0.001138162 0.000084485 -0.000061706 12 1 -0.000551766 -0.003877267 0.002962950 13 6 0.001345007 0.004435436 -0.012349074 14 1 0.000490613 -0.000007077 0.000364857 15 1 -0.002121507 -0.003652654 0.003618279 16 1 -0.003242017 -0.004676981 0.003317760 ------------------------------------------------------------------- Cartesian Forces: Max 0.014295608 RMS 0.006030752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004375651 RMS 0.000922057 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 --- -0.03322 0.00369 0.00624 0.00768 0.00923 Eigenvalues --- 0.00953 0.01083 0.01100 0.01156 0.01259 Eigenvalues --- 0.01309 0.01363 0.01525 0.01580 0.01697 Eigenvalues --- 0.01922 0.02174 0.02387 0.02668 0.03138 Eigenvalues --- 0.04191 0.05169 0.05441 0.06011 0.06497 Eigenvalues --- 0.06982 0.08061 0.09544 0.21089 0.24183 Eigenvalues --- 0.24779 0.27626 0.28255 0.29242 0.30846 Eigenvalues --- 0.31521 0.32681 0.33806 0.35150 0.38799 Eigenvalues --- 0.39138 0.40096 Eigenvectors required to have negative eigenvalues: R17 R4 R19 R12 D90 1 0.30336 -0.28793 0.25284 -0.24613 0.18253 D14 R6 D94 D19 R20 1 0.17974 -0.13859 0.13581 0.12735 0.12434 RFO step: Lambda0=2.790110817D-08 Lambda=-7.72746779D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.724 Iteration 1 RMS(Cart)= 0.01619711 RMS(Int)= 0.00051301 Iteration 2 RMS(Cart)= 0.00026549 RMS(Int)= 0.00037175 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00037175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60968 -0.00009 0.00000 0.00556 0.00611 2.61579 R2 2.03382 -0.00016 0.00000 -0.00074 -0.00050 2.03332 R3 2.02670 0.00003 0.00000 0.00133 0.00144 2.02814 R4 3.94391 -0.00105 0.00000 -0.05286 -0.05291 3.89100 R5 4.59635 0.00180 0.00000 0.04059 0.04033 4.63668 R6 4.54876 -0.00006 0.00000 -0.00652 -0.00662 4.54214 R7 2.60832 0.00060 0.00000 0.00702 0.00699 2.61531 R8 2.03190 0.00005 0.00000 0.00015 0.00015 2.03206 R9 5.31604 0.00223 0.00000 0.06208 0.06222 5.37826 R10 4.95997 0.00241 0.00000 0.05848 0.05840 5.01836 R11 4.99955 0.00353 0.00000 0.11493 0.11489 5.11444 R12 4.77986 -0.00163 0.00000 -0.06165 -0.06191 4.71795 R13 5.13024 0.00029 0.00000 0.02445 0.02465 5.15489 R14 4.52927 0.00022 0.00000 0.00175 0.00189 4.53116 R15 2.02692 0.00016 0.00000 0.00269 0.00277 2.02969 R16 2.02172 -0.00006 0.00000 0.00340 0.00374 2.02545 R17 3.93833 -0.00097 0.00000 -0.05059 -0.05054 3.88779 R18 4.95849 0.00253 0.00000 0.06036 0.06002 5.01851 R19 4.74371 -0.00147 0.00000 -0.04898 -0.04913 4.69458 R20 4.55356 0.00031 0.00000 -0.00357 -0.00336 4.55021 R21 4.63229 0.00152 0.00000 0.02526 0.02522 4.65752 R22 4.44822 0.00097 0.00000 0.03428 0.03399 4.48221 R23 4.95708 0.00438 0.00000 0.14105 0.14100 5.09807 R24 2.60820 0.00000 0.00000 0.00665 0.00721 2.61541 R25 2.03293 -0.00009 0.00000 -0.00061 -0.00044 2.03249 R26 2.02737 -0.00006 0.00000 0.00118 0.00135 2.02872 R27 2.60786 0.00053 0.00000 0.00642 0.00598 2.61383 R28 2.03178 0.00007 0.00000 0.00027 0.00027 2.03205 R29 2.02676 0.00003 0.00000 0.00264 0.00286 2.02963 R30 2.02374 0.00020 0.00000 0.00226 0.00218 2.02591 A1 2.10239 -0.00016 0.00000 -0.00852 -0.00876 2.09362 A2 2.10442 -0.00033 0.00000 -0.01436 -0.01616 2.08826 A3 2.13422 0.00137 0.00000 0.04266 0.04268 2.17690 A4 2.00221 -0.00032 0.00000 -0.00546 -0.00624 1.99596 A5 1.51023 -0.00029 0.00000 -0.00248 -0.00253 1.50770 A6 1.53071 -0.00031 0.00000 -0.01164 -0.01154 1.51917 A7 1.39466 0.00074 0.00000 0.02655 0.02691 1.42157 A8 2.08299 0.00068 0.00000 0.02761 0.02770 2.11070 A9 0.77085 -0.00022 0.00000 -0.00598 -0.00637 0.76449 A10 2.11847 -0.00034 0.00000 -0.00894 -0.00993 2.10855 A11 2.07202 0.00001 0.00000 -0.00205 -0.00242 2.06961 A12 1.23677 -0.00111 0.00000 -0.03372 -0.03398 1.20279 A13 2.06925 0.00005 0.00000 0.00033 0.00043 2.06967 A14 1.69159 0.00008 0.00000 -0.00266 -0.00293 1.68866 A15 1.88173 -0.00006 0.00000 -0.00733 -0.00768 1.87405 A16 2.17068 -0.00019 0.00000 -0.01008 -0.01013 2.16055 A17 1.91641 -0.00008 0.00000 -0.00336 -0.00339 1.91302 A18 1.50820 0.00013 0.00000 0.00368 0.00371 1.51191 A19 0.79646 -0.00036 0.00000 -0.01337 -0.01350 0.78296 A20 1.35499 -0.00060 0.00000 -0.02721 -0.02766 1.32733 A21 2.09748 -0.00011 0.00000 -0.00681 -0.00753 2.08995 A22 2.09199 -0.00019 0.00000 -0.00811 -0.00913 2.08285 A23 1.77493 -0.00039 0.00000 -0.00232 -0.00248 1.77245 A24 2.20973 -0.00023 0.00000 0.00252 0.00249 2.21222 A25 1.57470 -0.00029 0.00000 -0.00118 -0.00089 1.57381 A26 2.02905 -0.00045 0.00000 -0.01590 -0.01778 2.01126 A27 2.23584 0.00093 0.00000 0.03143 0.03137 2.26720 A28 1.46400 0.00101 0.00000 0.03269 0.03297 1.49697 A29 1.43235 0.00134 0.00000 0.03875 0.03873 1.47108 A30 1.34882 0.00098 0.00000 0.03800 0.03830 1.38712 A31 2.03957 0.00096 0.00000 0.04299 0.04297 2.08254 A32 0.85742 -0.00020 0.00000 -0.00341 -0.00365 0.85376 A33 0.87018 -0.00040 0.00000 -0.00785 -0.00806 0.86212 A34 0.75458 -0.00002 0.00000 0.00277 0.00250 0.75707 A35 0.77564 -0.00032 0.00000 -0.00808 -0.00843 0.76722 A36 2.13093 0.00144 0.00000 0.04409 0.04405 2.17498 A37 1.51611 -0.00037 0.00000 -0.00195 -0.00187 1.51424 A38 1.39567 0.00080 0.00000 0.02522 0.02518 1.42085 A39 1.48487 -0.00013 0.00000 0.00031 0.00058 1.48545 A40 2.10889 0.00056 0.00000 0.01992 0.01976 2.12865 A41 2.10169 -0.00016 0.00000 -0.00968 -0.01026 2.09143 A42 2.09530 -0.00024 0.00000 -0.01011 -0.01130 2.08400 A43 2.01195 -0.00043 0.00000 -0.00923 -0.01035 2.00161 A44 0.79284 -0.00031 0.00000 -0.00934 -0.00964 0.78320 A45 0.80075 -0.00045 0.00000 -0.01551 -0.01553 0.78522 A46 1.25606 -0.00124 0.00000 -0.03881 -0.03873 1.21733 A47 2.12493 0.00001 0.00000 0.00194 0.00173 2.12666 A48 1.05728 -0.00037 0.00000 -0.01077 -0.01104 1.04623 A49 0.98287 -0.00047 0.00000 -0.01610 -0.01623 0.96664 A50 1.96535 -0.00159 0.00000 -0.04991 -0.05008 1.91526 A51 1.47013 0.00035 0.00000 0.01309 0.01310 1.48324 A52 1.69231 0.00005 0.00000 -0.00329 -0.00335 1.68896 A53 1.90438 -0.00006 0.00000 0.00074 0.00057 1.90495 A54 1.91421 -0.00034 0.00000 -0.01761 -0.01768 1.89653 A55 1.49378 0.00023 0.00000 0.00830 0.00834 1.50212 A56 2.10846 -0.00027 0.00000 -0.00536 -0.00622 2.10224 A57 2.07765 -0.00002 0.00000 -0.00360 -0.00376 2.07389 A58 2.07106 -0.00001 0.00000 -0.00169 -0.00178 2.06928 A59 1.74763 -0.00018 0.00000 0.00506 0.00477 1.75240 A60 0.85485 -0.00020 0.00000 -0.00189 -0.00211 0.85273 A61 0.87451 -0.00041 0.00000 -0.00947 -0.00986 0.86465 A62 2.21288 0.00115 0.00000 0.04094 0.04090 2.25378 A63 0.75037 0.00004 0.00000 0.00473 0.00453 0.75489 A64 2.17790 -0.00002 0.00000 0.01164 0.01150 2.18940 A65 1.42454 0.00129 0.00000 0.04488 0.04509 1.46963 A66 1.42261 0.00038 0.00000 0.01413 0.01434 1.43695 A67 1.42580 0.00149 0.00000 0.04472 0.04507 1.47087 A68 2.09813 0.00041 0.00000 0.02171 0.02160 2.11973 A69 2.10557 -0.00011 0.00000 -0.00921 -0.01018 2.09540 A70 2.08493 -0.00017 0.00000 -0.00530 -0.00614 2.07878 A71 2.02776 -0.00042 0.00000 -0.01504 -0.01655 2.01121 D1 3.14138 -0.00002 0.00000 -0.01028 -0.01023 3.13115 D2 0.23410 0.00130 0.00000 0.04210 0.04196 0.27606 D3 2.31843 0.00061 0.00000 0.01614 0.01628 2.33471 D4 -0.42569 -0.00229 0.00000 -0.08889 -0.08840 -0.51409 D5 2.95023 -0.00097 0.00000 -0.03652 -0.03621 2.91401 D6 -1.24863 -0.00167 0.00000 -0.06247 -0.06189 -1.31052 D7 1.27798 -0.00058 0.00000 -0.03392 -0.03379 1.24419 D8 -1.62929 0.00074 0.00000 0.01845 0.01839 -1.61089 D9 0.45504 0.00005 0.00000 -0.00751 -0.00728 0.44775 D10 1.25526 0.00204 0.00000 0.06747 0.06701 1.32226 D11 -2.28879 -0.00008 0.00000 -0.00744 -0.00742 -2.29621 D12 -0.86816 0.00004 0.00000 0.00420 0.00424 -0.86392 D13 -0.50824 -0.00029 0.00000 -0.00984 -0.01039 -0.51863 D14 -3.12121 0.00015 0.00000 0.00435 0.00441 -3.11680 D15 0.41296 0.00243 0.00000 0.09741 0.09720 0.51016 D16 -1.29105 0.00149 0.00000 0.04952 0.04964 -1.24141 D17 -1.26833 0.00136 0.00000 0.04876 0.04880 -1.21953 D18 -1.70844 0.00154 0.00000 0.04921 0.04926 -1.65918 D19 -0.21358 -0.00117 0.00000 -0.04825 -0.04815 -0.26173 D20 -2.96259 0.00111 0.00000 0.04481 0.04464 -2.91795 D21 1.61658 0.00017 0.00000 -0.00308 -0.00292 1.61366 D22 1.63931 0.00004 0.00000 -0.00384 -0.00376 1.63555 D23 1.19919 0.00022 0.00000 -0.00339 -0.00330 1.19589 D24 -2.25630 -0.00115 0.00000 -0.04252 -0.04226 -2.29856 D25 1.27787 0.00113 0.00000 0.05054 0.05053 1.32840 D26 -0.42614 0.00019 0.00000 0.00265 0.00297 -0.42317 D27 -0.40342 0.00006 0.00000 0.00189 0.00213 -0.40129 D28 -0.84353 0.00024 0.00000 0.00234 0.00259 -0.84094 D29 -1.88465 -0.00132 0.00000 -0.04855 -0.04830 -1.93295 D30 1.64953 0.00096 0.00000 0.04452 0.04449 1.69402 D31 -0.05449 0.00002 0.00000 -0.00337 -0.00307 -0.05756 D32 -0.03176 -0.00011 0.00000 -0.00413 -0.00391 -0.03568 D33 -0.47187 0.00007 0.00000 -0.00368 -0.00346 -0.47533 D34 0.47002 0.00051 0.00000 0.01749 0.01735 0.48737 D35 1.91131 0.00039 0.00000 0.01245 0.01238 1.92369 D36 3.13431 0.00004 0.00000 0.00149 0.00131 3.13562 D37 1.15321 0.00072 0.00000 0.02659 0.02636 1.17957 D38 2.42936 -0.00012 0.00000 -0.00418 -0.00411 2.42525 D39 -2.41254 -0.00024 0.00000 -0.00922 -0.00908 -2.42161 D40 -1.18954 -0.00059 0.00000 -0.02018 -0.02015 -1.20969 D41 3.11255 0.00009 0.00000 0.00492 0.00490 3.11745 D42 1.74530 -0.00010 0.00000 -0.00757 -0.00750 1.73780 D43 -3.09660 -0.00022 0.00000 -0.01261 -0.01247 -3.10907 D44 -1.87360 -0.00058 0.00000 -0.02357 -0.02354 -1.89715 D45 2.42848 0.00011 0.00000 0.00153 0.00151 2.42999 D46 -2.65999 -0.00014 0.00000 -0.01271 -0.01284 -2.67282 D47 -1.65533 0.00021 0.00000 -0.00055 -0.00062 -1.65595 D48 -2.19030 -0.00001 0.00000 0.00426 0.00457 -2.18574 D49 1.46338 -0.00021 0.00000 -0.01041 -0.01053 1.45286 D50 2.46804 0.00014 0.00000 0.00175 0.00169 2.46973 D51 1.93307 -0.00008 0.00000 0.00655 0.00688 1.93994 D52 -0.90705 0.00058 0.00000 0.01425 0.01467 -0.89238 D53 -0.59926 -0.00048 0.00000 -0.02060 -0.02030 -0.61957 D54 -1.15037 -0.00051 0.00000 -0.01885 -0.01873 -1.16911 D55 -1.62580 -0.00025 0.00000 -0.01240 -0.01221 -1.63801 D56 -1.09216 -0.00041 0.00000 -0.01927 -0.01900 -1.11116 D57 3.11221 -0.00034 0.00000 -0.01506 -0.01472 3.09749 D58 3.02308 0.00005 0.00000 0.00088 0.00050 3.02358 D59 2.11311 0.00034 0.00000 0.01432 0.01416 2.12727 D60 -2.01245 0.00033 0.00000 0.01107 0.01072 -2.00173 D61 -2.72032 -0.00004 0.00000 0.00296 0.00297 -2.71735 D62 2.65290 0.00025 0.00000 0.01640 0.01664 2.66953 D63 -1.47266 0.00024 0.00000 0.01315 0.01319 -1.45947 D64 2.55133 -0.00030 0.00000 -0.00633 -0.00621 2.54512 D65 1.64136 -0.00001 0.00000 0.00711 0.00745 1.64881 D66 -2.48420 -0.00002 0.00000 0.00386 0.00401 -2.48019 D67 1.99922 0.00072 0.00000 0.01734 0.01795 2.01718 D68 -0.40612 -0.00026 0.00000 -0.00306 -0.00341 -0.40953 D69 -0.04376 -0.00028 0.00000 -0.00269 -0.00287 -0.04663 D70 -1.26138 0.00057 0.00000 0.03147 0.03140 -1.22998 D71 1.63392 -0.00082 0.00000 -0.01828 -0.01823 1.61569 D72 -2.27468 -0.00076 0.00000 -0.02775 -0.02783 -2.30252 D73 -1.91232 -0.00078 0.00000 -0.02739 -0.02729 -1.93962 D74 -3.12994 0.00008 0.00000 0.00678 0.00698 -3.12296 D75 -0.23464 -0.00131 0.00000 -0.04298 -0.04266 -0.27730 D76 1.29025 0.00160 0.00000 0.05315 0.05269 1.34294 D77 1.65261 0.00159 0.00000 0.05351 0.05323 1.70584 D78 0.43499 0.00244 0.00000 0.08768 0.08750 0.52249 D79 -2.95290 0.00105 0.00000 0.03792 0.03787 -2.91503 D80 0.48406 -0.00054 0.00000 -0.01700 -0.01739 0.46668 D81 0.49303 -0.00054 0.00000 -0.02160 -0.02206 0.47097 D82 2.27052 0.00121 0.00000 0.04365 0.04327 2.31379 D83 -1.26470 -0.00091 0.00000 -0.04540 -0.04546 -1.31016 D84 0.12800 -0.00042 0.00000 -0.01597 -0.01608 0.11191 D85 0.13697 -0.00041 0.00000 -0.02058 -0.02076 0.11621 D86 1.91445 0.00133 0.00000 0.04468 0.04458 1.95903 D87 -1.62077 -0.00079 0.00000 -0.04437 -0.04416 -1.66493 D88 1.35089 -0.00188 0.00000 -0.06485 -0.06491 1.28598 D89 1.35986 -0.00188 0.00000 -0.06945 -0.06958 1.29028 D90 3.13735 -0.00013 0.00000 -0.00419 -0.00425 3.13310 D91 -0.39787 -0.00225 0.00000 -0.09325 -0.09298 -0.49086 D92 -1.54532 -0.00050 0.00000 -0.01501 -0.01513 -1.56045 D93 -1.53635 -0.00049 0.00000 -0.01962 -0.01980 -1.55615 D94 0.24113 0.00125 0.00000 0.04564 0.04553 0.28667 D95 2.98910 -0.00087 0.00000 -0.04341 -0.04320 2.94590 Item Value Threshold Converged? Maximum Force 0.004376 0.000450 NO RMS Force 0.000922 0.000300 NO Maximum Displacement 0.069953 0.001800 NO RMS Displacement 0.016224 0.001200 NO Predicted change in Energy=-4.332132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.797741 2.155215 -0.563208 2 6 0 -4.099588 3.055248 0.223288 3 1 0 -5.800601 2.383213 -0.879497 4 1 0 -4.262322 1.502214 -1.225604 5 6 0 -2.813415 2.774619 0.650320 6 1 0 -4.645944 3.839105 0.716616 7 1 0 -2.295895 3.475052 1.278960 8 1 0 -2.184493 2.150084 0.047646 9 6 0 -3.153378 1.291609 2.035136 10 6 0 -3.863374 0.407929 1.241087 11 1 0 -2.141926 1.061463 2.319386 12 1 0 -3.681658 1.919757 2.727141 13 6 0 -5.157203 0.701264 0.849739 14 1 0 -3.326970 -0.358228 0.710456 15 1 0 -5.699636 0.014569 0.227035 16 1 0 -5.762503 1.326156 1.476199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384215 0.000000 3 H 1.075989 2.135700 0.000000 4 H 1.073244 2.130184 1.806171 0.000000 5 C 2.407044 1.383962 3.378879 2.690248 0.000000 6 H 2.120489 1.075319 2.449578 3.062751 2.120304 7 H 3.375616 2.131663 4.258406 3.745899 1.074068 8 H 2.683698 2.125503 3.740346 2.521562 1.071822 9 C 3.193921 2.699727 4.085887 3.450584 2.057330 10 C 2.679837 2.846051 3.485896 2.727853 2.655680 11 H 4.069274 3.493028 5.036445 4.154190 2.484267 12 H 3.482452 2.780878 4.208628 4.016927 2.407866 13 C 2.059030 2.655604 2.496632 2.397787 3.135588 14 H 3.178488 3.533566 4.020236 2.843317 3.175230 15 H 2.453623 3.435971 2.616310 2.527671 4.015883 16 H 2.403599 2.706443 2.582272 3.095364 3.387808 6 7 8 9 10 6 H 0.000000 7 H 2.443665 0.000000 8 H 3.059258 1.812204 0.000000 9 C 3.233572 2.464651 2.371884 0.000000 10 C 3.558153 3.444658 2.697785 1.384015 0.000000 11 H 4.068695 2.632794 2.519466 1.075547 2.133827 12 H 2.942101 2.537028 3.078026 1.073555 2.127675 13 C 3.182005 4.008144 3.402857 2.401871 1.383182 14 H 4.399698 4.010031 2.834819 2.122940 1.075312 15 H 3.997128 4.966583 4.116897 3.373943 2.134220 16 H 2.852821 4.083385 3.939769 2.668546 2.122524 11 12 13 14 15 11 H 0.000000 12 H 1.809339 0.000000 13 C 3.373648 2.680782 0.000000 14 H 2.451226 3.063011 2.119357 0.000000 15 H 4.258077 3.735305 1.074032 2.449943 0.000000 16 H 3.726876 2.499426 1.072068 3.058649 1.812353 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283382 -0.908513 0.268502 2 6 0 1.350156 0.356034 -0.290526 3 1 0 1.835642 -1.720350 -0.171590 4 1 0 1.103575 -1.014780 1.321227 5 6 0 0.637482 1.410205 0.253688 6 1 0 1.736922 0.457412 -1.288747 7 1 0 0.683781 2.379156 -0.207409 8 1 0 0.425107 1.413731 1.304254 9 6 0 -1.292449 0.907045 -0.251093 10 6 0 -1.339936 -0.361904 0.299371 11 1 0 -1.827900 1.713755 0.217215 12 1 0 -1.151305 1.017472 -1.309585 13 6 0 -0.638491 -1.403908 -0.279762 14 1 0 -1.688165 -0.475778 1.310343 15 1 0 -0.673543 -2.384425 0.157162 16 1 0 -0.444968 -1.379949 -1.333947 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6043034 4.0135908 2.4799683 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9239545737 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.617680117 A.U. after 13 cycles Convg = 0.9655D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001425180 -0.003649266 0.005416955 2 6 0.003347480 0.006902056 -0.007144896 3 1 0.000480521 0.000098277 0.000699704 4 1 0.000534467 0.002311830 -0.001788269 5 6 -0.000949595 -0.003729556 0.006077860 6 1 -0.000230795 -0.000185658 0.000213728 7 1 0.001259132 0.001299678 -0.001445225 8 1 0.002128335 0.003564486 -0.002788833 9 6 0.000858980 0.003863425 -0.005293967 10 6 -0.003800396 -0.007068348 0.008117148 11 1 -0.000431671 0.000027484 0.000076524 12 1 -0.000011000 -0.001919719 0.001428102 13 6 0.000972427 0.002761697 -0.007241796 14 1 0.000274931 -0.000133147 0.000337440 15 1 -0.000972138 -0.001569609 0.001560970 16 1 -0.002035498 -0.002573631 0.001774554 ------------------------------------------------------------------- Cartesian Forces: Max 0.008117148 RMS 0.003250929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002225400 RMS 0.000475612 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03303 0.00367 0.00623 0.00765 0.00935 Eigenvalues --- 0.00957 0.01065 0.01091 0.01147 0.01255 Eigenvalues --- 0.01335 0.01357 0.01523 0.01578 0.01707 Eigenvalues --- 0.01918 0.02160 0.02366 0.02653 0.03152 Eigenvalues --- 0.04166 0.05113 0.05365 0.05982 0.06458 Eigenvalues --- 0.06745 0.07821 0.09371 0.20941 0.24034 Eigenvalues --- 0.24572 0.27438 0.28107 0.29135 0.30728 Eigenvalues --- 0.31359 0.32406 0.33538 0.34874 0.38781 Eigenvalues --- 0.39132 0.40037 Eigenvectors required to have negative eigenvalues: R17 R4 R19 R12 D90 1 0.30597 -0.28947 0.25426 -0.24679 0.18003 D14 R6 D94 D19 R22 1 0.17762 -0.14031 0.13391 0.12618 0.12519 RFO step: Lambda0=2.058204974D-07 Lambda=-2.71620955D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01460749 RMS(Int)= 0.00047092 Iteration 2 RMS(Cart)= 0.00026243 RMS(Int)= 0.00033632 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00033632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61579 0.00013 0.00000 0.00720 0.00765 2.62343 R2 2.03332 -0.00010 0.00000 -0.00091 -0.00076 2.03257 R3 2.02814 0.00002 0.00000 0.00169 0.00190 2.03003 R4 3.89100 -0.00065 0.00000 -0.05578 -0.05586 3.83514 R5 4.63668 0.00067 0.00000 0.02041 0.02025 4.65693 R6 4.54214 0.00003 0.00000 -0.00795 -0.00795 4.53420 R7 2.61531 0.00079 0.00000 0.00766 0.00772 2.62303 R8 2.03206 0.00008 0.00000 0.00052 0.00052 2.03258 R9 5.37826 0.00126 0.00000 0.05621 0.05630 5.43456 R10 5.01836 0.00104 0.00000 0.04093 0.04073 5.05909 R11 5.11444 0.00181 0.00000 0.10833 0.10826 5.22269 R12 4.71795 -0.00086 0.00000 -0.05931 -0.05937 4.65858 R13 5.15489 0.00059 0.00000 0.05131 0.05124 5.20614 R14 4.53116 0.00000 0.00000 -0.00240 -0.00238 4.52878 R15 2.02969 0.00023 0.00000 0.00262 0.00263 2.03232 R16 2.02545 -0.00007 0.00000 0.00413 0.00459 2.03005 R17 3.88779 -0.00061 0.00000 -0.05045 -0.05036 3.83744 R18 5.01851 0.00111 0.00000 0.04540 0.04506 5.06357 R19 4.69458 -0.00068 0.00000 -0.03952 -0.03949 4.65510 R20 4.55021 0.00006 0.00000 -0.01529 -0.01519 4.53502 R21 4.65752 0.00054 0.00000 0.00523 0.00530 4.66281 R22 4.48221 0.00049 0.00000 0.03608 0.03582 4.51803 R23 5.09807 0.00223 0.00000 0.13355 0.13351 5.23158 R24 2.61541 0.00029 0.00000 0.00742 0.00785 2.62326 R25 2.03249 0.00003 0.00000 -0.00015 -0.00006 2.03243 R26 2.02872 -0.00008 0.00000 0.00097 0.00108 2.02980 R27 2.61383 0.00078 0.00000 0.00872 0.00846 2.62230 R28 2.03205 0.00007 0.00000 0.00060 0.00060 2.03265 R29 2.02963 0.00012 0.00000 0.00271 0.00290 2.03253 R30 2.02591 0.00028 0.00000 0.00288 0.00292 2.02883 A1 2.09362 -0.00010 0.00000 -0.01144 -0.01156 2.08206 A2 2.08826 -0.00026 0.00000 -0.01277 -0.01430 2.07396 A3 2.17690 0.00067 0.00000 0.03772 0.03765 2.21455 A4 1.99596 -0.00011 0.00000 -0.00700 -0.00779 1.98817 A5 1.50770 -0.00009 0.00000 0.00389 0.00381 1.51151 A6 1.51917 -0.00019 0.00000 -0.01437 -0.01414 1.50503 A7 1.42157 0.00035 0.00000 0.02013 0.02057 1.44214 A8 2.11070 0.00037 0.00000 0.02633 0.02617 2.13687 A9 0.76449 -0.00007 0.00000 -0.00505 -0.00544 0.75905 A10 2.10855 -0.00013 0.00000 -0.00648 -0.00750 2.10104 A11 2.06961 -0.00003 0.00000 -0.00468 -0.00503 2.06458 A12 1.20279 -0.00043 0.00000 -0.02538 -0.02568 1.17711 A13 2.06967 -0.00002 0.00000 -0.00234 -0.00231 2.06736 A14 1.68866 0.00000 0.00000 -0.00507 -0.00532 1.68333 A15 1.87405 -0.00004 0.00000 -0.00756 -0.00792 1.86613 A16 2.16055 -0.00010 0.00000 -0.01534 -0.01542 2.14513 A17 1.91302 -0.00004 0.00000 -0.00504 -0.00512 1.90791 A18 1.51191 0.00002 0.00000 0.00081 0.00086 1.51277 A19 0.78296 -0.00007 0.00000 -0.01141 -0.01155 0.77141 A20 1.32733 -0.00027 0.00000 -0.03150 -0.03185 1.29549 A21 2.08995 -0.00004 0.00000 -0.00817 -0.00865 2.08130 A22 2.08285 -0.00016 0.00000 -0.00781 -0.00887 2.07398 A23 1.77245 -0.00005 0.00000 0.00245 0.00232 1.77477 A24 2.21222 0.00003 0.00000 0.00603 0.00596 2.21818 A25 1.57381 0.00001 0.00000 0.00479 0.00494 1.57876 A26 2.01126 -0.00033 0.00000 -0.01962 -0.02119 1.99008 A27 2.26720 0.00044 0.00000 0.02166 0.02157 2.28877 A28 1.49697 0.00042 0.00000 0.02502 0.02517 1.52215 A29 1.47108 0.00057 0.00000 0.02469 0.02470 1.49578 A30 1.38712 0.00055 0.00000 0.03809 0.03838 1.42550 A31 2.08254 0.00056 0.00000 0.04533 0.04534 2.12788 A32 0.85376 -0.00002 0.00000 -0.00340 -0.00360 0.85016 A33 0.86212 -0.00015 0.00000 -0.00459 -0.00477 0.85736 A34 0.75707 -0.00001 0.00000 0.00220 0.00199 0.75907 A35 0.76722 -0.00014 0.00000 -0.00702 -0.00735 0.75986 A36 2.17498 0.00068 0.00000 0.03978 0.03975 2.21474 A37 1.51424 -0.00013 0.00000 0.00413 0.00417 1.51841 A38 1.42085 0.00039 0.00000 0.01503 0.01499 1.43585 A39 1.48545 0.00000 0.00000 0.00383 0.00419 1.48964 A40 2.12865 0.00029 0.00000 0.01196 0.01164 2.14029 A41 2.09143 -0.00005 0.00000 -0.01175 -0.01232 2.07911 A42 2.08400 -0.00021 0.00000 -0.00776 -0.00862 2.07538 A43 2.00161 -0.00024 0.00000 -0.01128 -0.01212 1.98948 A44 0.78320 -0.00019 0.00000 -0.00987 -0.01003 0.77317 A45 0.78522 -0.00017 0.00000 -0.01379 -0.01383 0.77139 A46 1.21733 -0.00049 0.00000 -0.03252 -0.03243 1.18489 A47 2.12666 0.00001 0.00000 0.00520 0.00495 2.13161 A48 1.04623 -0.00011 0.00000 -0.00865 -0.00881 1.03742 A49 0.96664 -0.00014 0.00000 -0.01201 -0.01204 0.95460 A50 1.91526 -0.00070 0.00000 -0.04292 -0.04296 1.87230 A51 1.48324 0.00022 0.00000 0.01813 0.01804 1.50128 A52 1.68896 -0.00002 0.00000 -0.00716 -0.00727 1.68169 A53 1.90495 -0.00003 0.00000 0.00344 0.00320 1.90815 A54 1.89653 -0.00025 0.00000 -0.02215 -0.02221 1.87432 A55 1.50212 0.00012 0.00000 0.01060 0.01063 1.51275 A56 2.10224 -0.00005 0.00000 -0.00209 -0.00323 2.09901 A57 2.07389 -0.00010 0.00000 -0.00618 -0.00617 2.06771 A58 2.06928 -0.00005 0.00000 -0.00411 -0.00403 2.06525 A59 1.75240 0.00003 0.00000 0.01355 0.01323 1.76563 A60 0.85273 -0.00006 0.00000 -0.00135 -0.00149 0.85125 A61 0.86465 -0.00016 0.00000 -0.00631 -0.00661 0.85804 A62 2.25378 0.00054 0.00000 0.03379 0.03371 2.28749 A63 0.75489 0.00004 0.00000 0.00428 0.00407 0.75897 A64 2.18940 0.00010 0.00000 0.01975 0.01945 2.20885 A65 1.46963 0.00060 0.00000 0.04098 0.04109 1.51072 A66 1.43695 0.00018 0.00000 0.00953 0.00977 1.44671 A67 1.47087 0.00065 0.00000 0.03104 0.03149 1.50236 A68 2.11973 0.00025 0.00000 0.02194 0.02176 2.14150 A69 2.09540 -0.00005 0.00000 -0.01201 -0.01283 2.08256 A70 2.07878 -0.00009 0.00000 -0.00490 -0.00585 2.07294 A71 2.01121 -0.00032 0.00000 -0.01925 -0.02074 1.99048 D1 3.13115 -0.00009 0.00000 -0.01529 -0.01537 3.11578 D2 0.27606 0.00064 0.00000 0.03852 0.03827 0.31433 D3 2.33471 0.00034 0.00000 0.01113 0.01105 2.34576 D4 -0.51409 -0.00117 0.00000 -0.08674 -0.08644 -0.60053 D5 2.91401 -0.00044 0.00000 -0.03293 -0.03281 2.88121 D6 -1.31052 -0.00074 0.00000 -0.06032 -0.06003 -1.37055 D7 1.24419 -0.00042 0.00000 -0.04194 -0.04192 1.20227 D8 -1.61089 0.00031 0.00000 0.01186 0.01172 -1.59917 D9 0.44775 0.00002 0.00000 -0.01552 -0.01550 0.43225 D10 1.32226 0.00085 0.00000 0.05752 0.05708 1.37934 D11 -2.29621 -0.00016 0.00000 -0.01124 -0.01126 -2.30747 D12 -0.86392 -0.00007 0.00000 0.00424 0.00421 -0.85971 D13 -0.51863 -0.00026 0.00000 -0.01946 -0.02016 -0.53879 D14 -3.11680 0.00008 0.00000 0.00927 0.00936 -3.10745 D15 0.51016 0.00137 0.00000 0.09613 0.09589 0.60605 D16 -1.24141 0.00073 0.00000 0.04351 0.04357 -1.19784 D17 -1.21953 0.00070 0.00000 0.04428 0.04425 -1.17528 D18 -1.65918 0.00075 0.00000 0.04100 0.04100 -1.61818 D19 -0.26173 -0.00065 0.00000 -0.04491 -0.04480 -0.30653 D20 -2.91795 0.00064 0.00000 0.04194 0.04173 -2.87622 D21 1.61366 0.00000 0.00000 -0.01067 -0.01059 1.60307 D22 1.63555 -0.00003 0.00000 -0.00990 -0.00991 1.62563 D23 1.19589 0.00002 0.00000 -0.01318 -0.01316 1.18273 D24 -2.29856 -0.00059 0.00000 -0.03447 -0.03418 -2.33274 D25 1.32840 0.00070 0.00000 0.05239 0.05236 1.38076 D26 -0.42317 0.00006 0.00000 -0.00022 0.00004 -0.42313 D27 -0.40129 0.00003 0.00000 0.00054 0.00071 -0.40057 D28 -0.84094 0.00008 0.00000 -0.00273 -0.00253 -0.84348 D29 -1.93295 -0.00064 0.00000 -0.04064 -0.04043 -1.97338 D30 1.69402 0.00065 0.00000 0.04621 0.04610 1.74012 D31 -0.05756 0.00001 0.00000 -0.00640 -0.00621 -0.06377 D32 -0.03568 -0.00002 0.00000 -0.00564 -0.00554 -0.04122 D33 -0.47533 0.00003 0.00000 -0.00891 -0.00879 -0.48412 D34 0.48737 0.00022 0.00000 0.01279 0.01254 0.49991 D35 1.92369 0.00030 0.00000 0.01353 0.01349 1.93718 D36 3.13562 -0.00002 0.00000 0.00134 0.00109 3.13671 D37 1.17957 0.00036 0.00000 0.02636 0.02614 1.20571 D38 2.42525 -0.00005 0.00000 -0.00494 -0.00496 2.42029 D39 -2.42161 0.00003 0.00000 -0.00420 -0.00400 -2.42562 D40 -1.20969 -0.00029 0.00000 -0.01640 -0.01641 -1.22609 D41 3.11745 0.00009 0.00000 0.00863 0.00864 3.12609 D42 1.73780 -0.00021 0.00000 -0.01791 -0.01796 1.71984 D43 -3.10907 -0.00013 0.00000 -0.01717 -0.01700 -3.12608 D44 -1.89715 -0.00045 0.00000 -0.02937 -0.02941 -1.92655 D45 2.42999 -0.00007 0.00000 -0.00434 -0.00436 2.42564 D46 -2.67282 -0.00016 0.00000 -0.01882 -0.01888 -2.69171 D47 -1.65595 0.00000 0.00000 -0.00903 -0.00913 -1.66508 D48 -2.18574 -0.00002 0.00000 0.01075 0.01100 -2.17473 D49 1.45286 -0.00012 0.00000 -0.01170 -0.01172 1.44114 D50 2.46973 0.00004 0.00000 -0.00191 -0.00197 2.46777 D51 1.93994 0.00002 0.00000 0.01787 0.01817 1.95811 D52 -0.89238 0.00022 0.00000 0.00482 0.00517 -0.88721 D53 -0.61957 -0.00026 0.00000 -0.01718 -0.01703 -0.63660 D54 -1.16911 -0.00032 0.00000 -0.01466 -0.01465 -1.18375 D55 -1.63801 -0.00016 0.00000 -0.00841 -0.00823 -1.64624 D56 -1.11116 -0.00028 0.00000 -0.01391 -0.01386 -1.12501 D57 3.09749 -0.00018 0.00000 -0.00969 -0.00940 3.08810 D58 3.02358 -0.00005 0.00000 -0.00556 -0.00582 3.01775 D59 2.12727 0.00027 0.00000 0.01727 0.01708 2.14435 D60 -2.00173 0.00019 0.00000 0.01040 0.01015 -1.99158 D61 -2.71735 -0.00006 0.00000 0.00098 0.00096 -2.71639 D62 2.66953 0.00025 0.00000 0.02382 0.02386 2.69339 D63 -1.45947 0.00018 0.00000 0.01695 0.01693 -1.44254 D64 2.54512 -0.00013 0.00000 -0.00600 -0.00595 2.53916 D65 1.64881 0.00019 0.00000 0.01683 0.01695 1.66576 D66 -2.48019 0.00012 0.00000 0.00996 0.01002 -2.47017 D67 2.01718 0.00024 0.00000 0.01073 0.01107 2.02825 D68 -0.40953 -0.00011 0.00000 -0.00010 -0.00035 -0.40988 D69 -0.04663 -0.00011 0.00000 -0.00163 -0.00170 -0.04833 D70 -1.22998 0.00048 0.00000 0.04065 0.04068 -1.18930 D71 1.61569 -0.00030 0.00000 -0.00731 -0.00722 1.60846 D72 -2.30252 -0.00044 0.00000 -0.02861 -0.02858 -2.33110 D73 -1.93962 -0.00044 0.00000 -0.03013 -0.02993 -1.96955 D74 -3.12296 0.00015 0.00000 0.01215 0.01245 -3.11051 D75 -0.27730 -0.00062 0.00000 -0.03581 -0.03545 -0.31275 D76 1.34294 0.00074 0.00000 0.04256 0.04225 1.38519 D77 1.70584 0.00074 0.00000 0.04103 0.04090 1.74674 D78 0.52249 0.00133 0.00000 0.08331 0.08328 0.60578 D79 -2.91503 0.00056 0.00000 0.03536 0.03538 -2.87965 D80 0.46668 -0.00028 0.00000 -0.02044 -0.02073 0.44594 D81 0.47097 -0.00034 0.00000 -0.03127 -0.03180 0.43917 D82 2.31379 0.00057 0.00000 0.03373 0.03329 2.34708 D83 -1.31016 -0.00058 0.00000 -0.05493 -0.05496 -1.36512 D84 0.11191 -0.00022 0.00000 -0.01993 -0.01981 0.09210 D85 0.11621 -0.00028 0.00000 -0.03076 -0.03088 0.08533 D86 1.95903 0.00063 0.00000 0.03425 0.03421 1.99324 D87 -1.66493 -0.00052 0.00000 -0.05442 -0.05404 -1.71896 D88 1.28598 -0.00099 0.00000 -0.06637 -0.06640 1.21959 D89 1.29028 -0.00105 0.00000 -0.07720 -0.07747 1.21281 D90 3.13310 -0.00014 0.00000 -0.01219 -0.01237 3.12073 D91 -0.49086 -0.00129 0.00000 -0.10086 -0.10062 -0.59148 D92 -1.56045 -0.00020 0.00000 -0.01819 -0.01820 -1.57865 D93 -1.55615 -0.00026 0.00000 -0.02902 -0.02928 -1.58542 D94 0.28667 0.00064 0.00000 0.03598 0.03582 0.32249 D95 2.94590 -0.00051 0.00000 -0.05268 -0.05243 2.89347 Item Value Threshold Converged? Maximum Force 0.002225 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.065174 0.001800 NO RMS Displacement 0.014610 0.001200 NO Predicted change in Energy=-1.607212D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.795544 2.147136 -0.539716 2 6 0 -4.084286 3.068301 0.217144 3 1 0 -5.797287 2.383864 -0.851741 4 1 0 -4.261130 1.520689 -1.229625 5 6 0 -2.801443 2.773682 0.657807 6 1 0 -4.630998 3.848578 0.716317 7 1 0 -2.279068 3.487473 1.269556 8 1 0 -2.160150 2.184573 0.028749 9 6 0 -3.159621 1.306427 2.015211 10 6 0 -3.879013 0.394254 1.255328 11 1 0 -2.153794 1.064656 2.309466 12 1 0 -3.684731 1.923110 2.720694 13 6 0 -5.165134 0.697327 0.831489 14 1 0 -3.340505 -0.380312 0.738572 15 1 0 -5.701554 -0.012504 0.227140 16 1 0 -5.792386 1.292016 1.468309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388261 0.000000 3 H 1.075589 2.131981 0.000000 4 H 1.074247 2.125915 1.802122 0.000000 5 C 2.408953 1.388045 3.377244 2.695009 0.000000 6 H 2.121226 1.075593 2.442217 3.056560 2.122756 7 H 3.376776 2.131218 4.253907 3.747361 1.075458 8 H 2.696266 2.125739 3.747499 2.537393 1.074254 9 C 3.148123 2.681837 4.041976 3.433393 2.030683 10 C 2.671105 2.875846 3.475351 2.754970 2.679528 11 H 4.033416 3.481265 5.000859 4.144153 2.463372 12 H 3.451718 2.781882 4.175821 4.012380 2.399827 13 C 2.029469 2.677157 2.465216 2.396526 3.150944 14 H 3.184202 3.566234 4.025610 2.887066 3.200748 15 H 2.464339 3.479514 2.629778 2.558841 4.044620 16 H 2.399394 2.763731 2.564136 3.110609 3.434820 6 7 8 9 10 6 H 0.000000 7 H 2.442958 0.000000 8 H 3.057246 1.803134 0.000000 9 C 3.211636 2.467455 2.390839 0.000000 10 C 3.576083 3.482532 2.768434 1.388167 0.000000 11 H 4.052763 2.639535 2.540851 1.075513 2.130030 12 H 2.936047 2.555175 3.104718 1.074125 2.126604 13 C 3.198273 4.038093 3.447639 2.407131 1.387660 14 H 4.421467 4.045782 2.911309 2.123115 1.075630 15 H 4.036501 5.004986 4.172295 3.376122 2.131731 16 H 2.906945 4.147643 4.007759 2.689007 2.124226 11 12 13 14 15 11 H 0.000000 12 H 1.802725 0.000000 13 C 3.374540 2.695039 0.000000 14 H 2.442116 3.058276 2.121134 0.000000 15 H 4.252407 3.745930 1.075567 2.443644 0.000000 16 H 3.741469 2.531592 1.073611 3.056291 1.802921 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 0.965204 -1.213526 0.263327 2 6 0 1.411317 -0.017254 -0.281819 3 1 0 1.278923 -2.142614 -0.178565 4 1 0 0.798801 -1.269652 1.323123 5 6 0 0.996196 1.195198 0.251383 6 1 0 1.805985 -0.028765 -1.282321 7 1 0 1.327753 2.110932 -0.204808 8 1 0 0.836374 1.267435 1.311223 9 6 0 -0.970657 1.214671 -0.253375 10 6 0 -1.407881 0.012354 0.285398 11 1 0 -1.279562 2.137015 0.205524 12 1 0 -0.820086 1.283898 -1.314638 13 6 0 -0.994119 -1.192317 -0.265208 14 1 0 -1.789145 0.009671 1.291187 15 1 0 -1.326667 -2.115030 0.176218 16 1 0 -0.832734 -1.247640 -1.325177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5985891 4.0218490 2.4733211 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7675233170 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619242009 A.U. after 14 cycles Convg = 0.8933D-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 -0.000554221 -0.000864046 0.000491402 2 6 0.000365020 0.000845294 -0.001220142 3 1 -0.000201917 0.000145801 0.000157874 4 1 -0.000226354 0.000337620 -0.000274713 5 6 -0.000129202 -0.001115618 0.000587182 6 1 0.000073804 0.000033040 0.000197262 7 1 0.000085311 0.000124100 0.000170372 8 1 0.000215638 0.000690601 -0.000146097 9 6 0.000728554 0.000320150 -0.000785476 10 6 -0.000518427 -0.000614514 0.002002908 11 1 0.000253073 0.000068856 0.000101321 12 1 0.000060840 -0.000193910 0.000106774 13 6 0.000270813 0.000638975 -0.001623043 14 1 0.000104296 -0.000124485 0.000245886 15 1 0.000040316 -0.000015249 -0.000263246 16 1 -0.000567546 -0.000276615 0.000251735 ------------------------------------------------------------------- Cartesian Forces: Max 0.002002908 RMS 0.000577049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000580631 RMS 0.000117936 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03282 0.00362 0.00621 0.00761 0.00931 Eigenvalues --- 0.00955 0.01011 0.01086 0.01139 0.01251 Eigenvalues --- 0.01341 0.01371 0.01520 0.01573 0.01734 Eigenvalues --- 0.01917 0.02146 0.02345 0.02638 0.03166 Eigenvalues --- 0.04140 0.05049 0.05283 0.05947 0.06412 Eigenvalues --- 0.06509 0.07612 0.09192 0.20780 0.23875 Eigenvalues --- 0.24353 0.27231 0.27934 0.29028 0.30599 Eigenvalues --- 0.31210 0.32151 0.33288 0.34629 0.38761 Eigenvalues --- 0.39126 0.39963 Eigenvectors required to have negative eigenvalues: R17 R4 R19 R12 D90 1 -0.30759 0.29188 -0.25459 0.24795 -0.17709 D14 R6 D94 R22 R24 1 -0.17543 0.14204 -0.13221 -0.12767 0.12634 RFO step: Lambda0=1.830849058D-07 Lambda=-1.29735353D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00539199 RMS(Int)= 0.00004915 Iteration 2 RMS(Cart)= 0.00002602 RMS(Int)= 0.00003231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62343 0.00028 0.00000 0.00206 0.00213 2.62556 R2 2.03257 0.00015 0.00000 -0.00005 -0.00003 2.03254 R3 2.03003 -0.00007 0.00000 0.00026 0.00029 2.03032 R4 3.83514 -0.00022 0.00000 -0.01319 -0.01321 3.82193 R5 4.65693 -0.00015 0.00000 -0.00851 -0.00850 4.64842 R6 4.53420 0.00001 0.00000 -0.00752 -0.00751 4.52669 R7 2.62303 0.00044 0.00000 0.00184 0.00187 2.62489 R8 2.03258 0.00008 0.00000 0.00043 0.00043 2.03300 R9 5.43456 0.00023 0.00000 0.00874 0.00872 5.44328 R10 5.05909 0.00002 0.00000 0.00183 0.00177 5.06086 R11 5.22269 0.00024 0.00000 0.02286 0.02284 5.24554 R12 4.65858 -0.00008 0.00000 -0.01206 -0.01205 4.64653 R13 5.20614 0.00044 0.00000 0.03304 0.03297 5.23911 R14 4.52878 -0.00016 0.00000 -0.00354 -0.00353 4.52525 R15 2.03232 0.00023 0.00000 0.00063 0.00063 2.03295 R16 2.03005 -0.00020 0.00000 0.00055 0.00058 2.03062 R17 3.83744 -0.00011 0.00000 -0.01121 -0.01119 3.82625 R18 5.06357 0.00003 0.00000 0.00270 0.00268 5.06626 R19 4.65510 0.00001 0.00000 -0.00655 -0.00652 4.64857 R20 4.53502 -0.00003 0.00000 -0.00937 -0.00935 4.52566 R21 4.66281 -0.00004 0.00000 -0.01108 -0.01106 4.65175 R22 4.51803 -0.00002 0.00000 0.00772 0.00771 4.52574 R23 5.23158 0.00025 0.00000 0.02312 0.02309 5.25468 R24 2.62326 0.00018 0.00000 0.00183 0.00185 2.62510 R25 2.03243 0.00018 0.00000 0.00060 0.00060 2.03302 R26 2.02980 -0.00003 0.00000 0.00000 -0.00001 2.02979 R27 2.62230 0.00058 0.00000 0.00328 0.00335 2.62565 R28 2.03265 0.00002 0.00000 0.00035 0.00035 2.03300 R29 2.03253 0.00018 0.00000 0.00058 0.00061 2.03314 R30 2.02883 0.00026 0.00000 0.00080 0.00083 2.02966 A1 2.08206 -0.00001 0.00000 -0.00415 -0.00412 2.07794 A2 2.07396 -0.00006 0.00000 0.00009 0.00007 2.07403 A3 2.21455 0.00007 0.00000 0.00679 0.00671 2.22126 A4 1.98817 0.00004 0.00000 -0.00184 -0.00191 1.98626 A5 1.51151 0.00002 0.00000 0.00551 0.00554 1.51704 A6 1.50503 -0.00008 0.00000 -0.00833 -0.00828 1.49675 A7 1.44214 -0.00001 0.00000 -0.00244 -0.00240 1.43974 A8 2.13687 0.00009 0.00000 0.00446 0.00435 2.14122 A9 0.75905 0.00008 0.00000 0.00044 0.00043 0.75948 A10 2.10104 0.00005 0.00000 0.00139 0.00133 2.10237 A11 2.06458 -0.00001 0.00000 -0.00178 -0.00177 2.06281 A12 1.17711 0.00006 0.00000 0.00024 0.00020 1.17731 A13 2.06736 -0.00007 0.00000 -0.00319 -0.00321 2.06415 A14 1.68333 0.00001 0.00000 -0.00196 -0.00197 1.68136 A15 1.86613 0.00004 0.00000 0.00064 0.00061 1.86674 A16 2.14513 -0.00003 0.00000 -0.00706 -0.00708 2.13805 A17 1.90791 0.00000 0.00000 -0.00052 -0.00054 1.90737 A18 1.51277 -0.00004 0.00000 0.00027 0.00030 1.51307 A19 0.77141 0.00011 0.00000 -0.00130 -0.00129 0.77013 A20 1.29549 0.00000 0.00000 -0.01091 -0.01093 1.28455 A21 2.08130 0.00001 0.00000 -0.00280 -0.00279 2.07851 A22 2.07398 -0.00004 0.00000 0.00085 0.00081 2.07479 A23 1.77477 0.00009 0.00000 0.00146 0.00144 1.77621 A24 2.21818 0.00013 0.00000 0.00215 0.00213 2.22031 A25 1.57876 0.00008 0.00000 0.00081 0.00081 1.57956 A26 1.99008 -0.00006 0.00000 -0.00384 -0.00386 1.98621 A27 2.28877 -0.00001 0.00000 -0.00142 -0.00143 2.28735 A28 1.52215 -0.00009 0.00000 -0.00096 -0.00096 1.52119 A29 1.49578 -0.00002 0.00000 -0.00227 -0.00228 1.49350 A30 1.42550 0.00009 0.00000 0.00847 0.00846 1.43396 A31 2.12788 0.00010 0.00000 0.01086 0.01085 2.13873 A32 0.85016 0.00010 0.00000 0.00021 0.00021 0.85037 A33 0.85736 -0.00001 0.00000 0.00068 0.00068 0.85803 A34 0.75907 0.00002 0.00000 0.00078 0.00077 0.75984 A35 0.75986 0.00000 0.00000 -0.00031 -0.00033 0.75954 A36 2.21474 0.00006 0.00000 0.00704 0.00702 2.22176 A37 1.51841 -0.00005 0.00000 0.00123 0.00123 1.51964 A38 1.43585 0.00003 0.00000 -0.00131 -0.00131 1.43453 A39 1.48964 0.00004 0.00000 0.00183 0.00184 1.49148 A40 2.14029 0.00000 0.00000 -0.00111 -0.00113 2.13915 A41 2.07911 0.00014 0.00000 -0.00173 -0.00175 2.07736 A42 2.07538 -0.00015 0.00000 -0.00014 -0.00013 2.07525 A43 1.98948 -0.00003 0.00000 -0.00269 -0.00270 1.98679 A44 0.77317 -0.00002 0.00000 -0.00252 -0.00250 0.77067 A45 0.77139 0.00000 0.00000 -0.00167 -0.00167 0.76973 A46 1.18489 0.00006 0.00000 -0.00517 -0.00515 1.17974 A47 2.13161 0.00001 0.00000 0.00480 0.00478 2.13639 A48 1.03742 0.00007 0.00000 -0.00076 -0.00075 1.03668 A49 0.95460 0.00009 0.00000 0.00049 0.00050 0.95510 A50 1.87230 0.00003 0.00000 -0.00613 -0.00611 1.86618 A51 1.50128 0.00007 0.00000 0.01033 0.01030 1.51158 A52 1.68169 -0.00002 0.00000 -0.00266 -0.00269 1.67900 A53 1.90815 -0.00002 0.00000 0.00205 0.00202 1.91017 A54 1.87432 -0.00010 0.00000 -0.00705 -0.00707 1.86725 A55 1.51275 0.00004 0.00000 0.00338 0.00338 1.51613 A56 2.09901 0.00012 0.00000 0.00267 0.00255 2.10155 A57 2.06771 -0.00012 0.00000 -0.00319 -0.00318 2.06454 A58 2.06525 -0.00005 0.00000 -0.00224 -0.00218 2.06307 A59 1.76563 0.00010 0.00000 0.00904 0.00899 1.77462 A60 0.85125 0.00009 0.00000 0.00002 0.00004 0.85129 A61 0.85804 0.00004 0.00000 0.00053 0.00055 0.85859 A62 2.28749 0.00002 0.00000 0.00124 0.00120 2.28869 A63 0.75897 0.00005 0.00000 0.00098 0.00097 0.75994 A64 2.20885 0.00014 0.00000 0.01015 0.01004 2.21889 A65 1.51072 -0.00002 0.00000 0.00710 0.00712 1.51784 A66 1.44671 -0.00005 0.00000 -0.00616 -0.00612 1.44059 A67 1.50236 -0.00005 0.00000 -0.00495 -0.00490 1.49746 A68 2.14150 0.00003 0.00000 0.00127 0.00115 2.14265 A69 2.08256 0.00003 0.00000 -0.00363 -0.00363 2.07894 A70 2.07294 -0.00003 0.00000 0.00106 0.00103 2.07397 A71 1.99048 -0.00006 0.00000 -0.00476 -0.00482 1.98566 D1 3.11578 -0.00008 0.00000 -0.00806 -0.00808 3.10770 D2 0.31433 0.00004 0.00000 0.00432 0.00431 0.31864 D3 2.34576 0.00004 0.00000 -0.00338 -0.00342 2.34234 D4 -0.60053 -0.00013 0.00000 -0.01973 -0.01976 -0.62029 D5 2.88121 -0.00001 0.00000 -0.00736 -0.00736 2.87384 D6 -1.37055 -0.00001 0.00000 -0.01505 -0.01509 -1.38564 D7 1.20227 -0.00015 0.00000 -0.01816 -0.01820 1.18407 D8 -1.59917 -0.00003 0.00000 -0.00579 -0.00581 -1.60498 D9 0.43225 -0.00003 0.00000 -0.01348 -0.01353 0.41872 D10 1.37934 -0.00007 0.00000 0.00773 0.00775 1.38709 D11 -2.30747 -0.00013 0.00000 -0.00412 -0.00409 -2.31156 D12 -0.85971 -0.00013 0.00000 0.00120 0.00130 -0.85841 D13 -0.53879 -0.00015 0.00000 -0.01388 -0.01391 -0.55270 D14 -3.10745 0.00005 0.00000 0.00501 0.00502 -3.10242 D15 0.60605 0.00024 0.00000 0.01716 0.01717 0.62322 D16 -1.19784 0.00007 0.00000 0.00384 0.00384 -1.19400 D17 -1.17528 0.00005 0.00000 0.00258 0.00258 -1.17270 D18 -1.61818 0.00008 0.00000 0.00297 0.00297 -1.61521 D19 -0.30653 -0.00006 0.00000 -0.00711 -0.00710 -0.31363 D20 -2.87622 0.00013 0.00000 0.00504 0.00504 -2.87118 D21 1.60307 -0.00005 0.00000 -0.00828 -0.00828 1.59479 D22 1.62563 -0.00006 0.00000 -0.00954 -0.00954 1.61609 D23 1.18273 -0.00004 0.00000 -0.00915 -0.00915 1.17358 D24 -2.33274 -0.00005 0.00000 -0.00393 -0.00391 -2.33665 D25 1.38076 0.00014 0.00000 0.00821 0.00823 1.38899 D26 -0.42313 -0.00003 0.00000 -0.00511 -0.00509 -0.42822 D27 -0.40057 -0.00005 0.00000 -0.00636 -0.00636 -0.40693 D28 -0.84348 -0.00002 0.00000 -0.00598 -0.00596 -0.84944 D29 -1.97338 -0.00002 0.00000 -0.00665 -0.00665 -1.98003 D30 1.74012 0.00017 0.00000 0.00549 0.00549 1.74561 D31 -0.06377 0.00000 0.00000 -0.00783 -0.00783 -0.07161 D32 -0.04122 -0.00001 0.00000 -0.00909 -0.00910 -0.05031 D33 -0.48412 0.00001 0.00000 -0.00870 -0.00871 -0.49282 D34 0.49991 -0.00003 0.00000 -0.00035 -0.00038 0.49953 D35 1.93718 0.00014 0.00000 0.00424 0.00422 1.94141 D36 3.13671 -0.00004 0.00000 0.00247 0.00244 3.13915 D37 1.20571 0.00007 0.00000 0.00992 0.00990 1.21561 D38 2.42029 -0.00001 0.00000 -0.00091 -0.00094 2.41936 D39 -2.42562 0.00017 0.00000 0.00367 0.00367 -2.42195 D40 -1.22609 -0.00002 0.00000 0.00191 0.00189 -1.22421 D41 3.12609 0.00009 0.00000 0.00936 0.00935 3.13544 D42 1.71984 -0.00021 0.00000 -0.01543 -0.01542 1.70441 D43 -3.12608 -0.00003 0.00000 -0.01084 -0.01082 -3.13690 D44 -1.92655 -0.00022 0.00000 -0.01261 -0.01260 -1.93915 D45 2.42564 -0.00011 0.00000 -0.00516 -0.00514 2.42050 D46 -2.69171 -0.00010 0.00000 -0.00908 -0.00906 -2.70077 D47 -1.66508 -0.00009 0.00000 -0.00796 -0.00798 -1.67306 D48 -2.17473 0.00003 0.00000 0.01215 0.01212 -2.16261 D49 1.44114 -0.00003 0.00000 -0.00434 -0.00430 1.43684 D50 2.46777 -0.00002 0.00000 -0.00323 -0.00322 2.46455 D51 1.95811 0.00010 0.00000 0.01688 0.01688 1.97499 D52 -0.88721 -0.00005 0.00000 -0.00990 -0.00989 -0.89709 D53 -0.63660 -0.00008 0.00000 -0.00237 -0.00238 -0.63898 D54 -1.18375 -0.00010 0.00000 -0.00121 -0.00122 -1.18497 D55 -1.64624 -0.00002 0.00000 -0.00006 -0.00006 -1.64629 D56 -1.12501 -0.00011 0.00000 0.00247 0.00244 -1.12257 D57 3.08810 -0.00001 0.00000 0.00312 0.00310 3.09120 D58 3.01775 -0.00010 0.00000 -0.00674 -0.00672 3.01104 D59 2.14435 0.00011 0.00000 0.00770 0.00766 2.15201 D60 -1.99158 0.00004 0.00000 0.00463 0.00463 -1.98695 D61 -2.71639 -0.00005 0.00000 -0.00490 -0.00490 -2.72129 D62 2.69339 0.00016 0.00000 0.00953 0.00948 2.70287 D63 -1.44254 0.00009 0.00000 0.00646 0.00645 -1.43609 D64 2.53916 -0.00004 0.00000 -0.00557 -0.00556 2.53360 D65 1.66576 0.00018 0.00000 0.00886 0.00882 1.67458 D66 -2.47017 0.00010 0.00000 0.00579 0.00579 -2.46438 D67 2.02825 -0.00012 0.00000 -0.00009 -0.00010 2.02815 D68 -0.40988 0.00005 0.00000 -0.00013 -0.00015 -0.41003 D69 -0.04833 0.00005 0.00000 -0.00376 -0.00375 -0.05208 D70 -1.18930 0.00027 0.00000 0.01332 0.01333 -1.17597 D71 1.60846 0.00011 0.00000 0.00391 0.00390 1.61237 D72 -2.33110 -0.00006 0.00000 -0.00638 -0.00637 -2.33747 D73 -1.96955 -0.00006 0.00000 -0.01000 -0.00998 -1.97952 D74 -3.11051 0.00016 0.00000 0.00707 0.00710 -3.10341 D75 -0.31275 0.00000 0.00000 -0.00233 -0.00232 -0.31507 D76 1.38519 0.00001 0.00000 0.00303 0.00302 1.38821 D77 1.74674 0.00001 0.00000 -0.00059 -0.00058 1.74616 D78 0.60578 0.00023 0.00000 0.01649 0.01650 0.62227 D79 -2.87965 0.00007 0.00000 0.00708 0.00707 -2.87258 D80 0.44594 -0.00004 0.00000 -0.01022 -0.01023 0.43572 D81 0.43917 -0.00012 0.00000 -0.01927 -0.01935 0.41982 D82 2.34708 0.00000 0.00000 -0.00344 -0.00348 2.34360 D83 -1.36512 -0.00013 0.00000 -0.01882 -0.01884 -1.38396 D84 0.09210 -0.00001 0.00000 -0.01091 -0.01086 0.08124 D85 0.08533 -0.00010 0.00000 -0.01996 -0.01998 0.06534 D86 1.99324 0.00002 0.00000 -0.00412 -0.00411 1.98913 D87 -1.71896 -0.00011 0.00000 -0.01951 -0.01948 -1.73844 D88 1.21959 -0.00015 0.00000 -0.01965 -0.01967 1.19992 D89 1.21281 -0.00024 0.00000 -0.02871 -0.02879 1.18402 D90 3.12073 -0.00012 0.00000 -0.01287 -0.01292 3.10780 D91 -0.59148 -0.00025 0.00000 -0.02825 -0.02829 -0.61976 D92 -1.57865 0.00002 0.00000 -0.01007 -0.01006 -1.58871 D93 -1.58542 -0.00007 0.00000 -0.01913 -0.01918 -1.60460 D94 0.32249 0.00005 0.00000 -0.00329 -0.00331 0.31918 D95 2.89347 -0.00008 0.00000 -0.01867 -0.01867 2.87480 Item Value Threshold Converged? Maximum Force 0.000581 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.029278 0.001800 NO RMS Displacement 0.005389 0.001200 NO Predicted change in Energy=-6.574753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.799575 2.147450 -0.536448 2 6 0 -4.081025 3.068836 0.215301 3 1 0 -5.802516 2.389716 -0.840216 4 1 0 -4.272320 1.526547 -1.237030 5 6 0 -2.798570 2.769841 0.657258 6 1 0 -4.625076 3.847875 0.719776 7 1 0 -2.276074 3.484524 1.268443 8 1 0 -2.154405 2.187050 0.024736 9 6 0 -3.159052 1.311232 2.014525 10 6 0 -3.880977 0.392989 1.262611 11 1 0 -2.154301 1.067418 2.311911 12 1 0 -3.681983 1.930824 2.719070 13 6 0 -5.164136 0.696526 0.824554 14 1 0 -3.341138 -0.386328 0.754065 15 1 0 -5.692432 -0.017220 0.217091 16 1 0 -5.803064 1.281987 1.459052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389386 0.000000 3 H 1.075574 2.130458 0.000000 4 H 1.074399 2.127091 1.801117 0.000000 5 C 2.411706 1.389034 3.377960 2.702969 0.000000 6 H 2.121319 1.075820 2.438477 3.056483 2.121837 7 H 3.378381 2.130669 4.252157 3.754473 1.075789 8 H 2.704334 2.127375 3.754721 2.552231 1.074559 9 C 3.146115 2.678883 4.037397 3.443593 2.024762 10 C 2.675550 2.880458 3.478666 2.772419 2.680948 11 H 4.034488 3.480476 4.999385 4.158339 2.459919 12 H 3.448816 2.779058 4.168424 4.020281 2.394877 13 C 2.022476 2.678092 2.458837 2.394660 3.150004 14 H 3.195699 3.574333 4.038135 2.913871 3.203928 15 H 2.459839 3.481433 2.631228 2.552332 4.041768 16 H 2.395419 2.775818 2.552195 3.109959 3.447255 6 7 8 9 10 6 H 0.000000 7 H 2.439440 0.000000 8 H 3.057063 1.801402 0.000000 9 C 3.203148 2.461603 2.394918 0.000000 10 C 3.575554 3.483294 2.780655 1.389144 0.000000 11 H 4.046055 2.635537 2.546516 1.075830 2.130093 12 H 2.926035 2.548506 3.107826 1.074120 2.127395 13 C 3.198838 4.038672 3.452514 2.411277 1.389434 14 H 4.424720 4.047523 2.926180 2.122175 1.075816 15 H 4.041151 5.003903 4.172941 3.378397 2.131373 16 H 2.918555 4.162590 4.023569 2.701889 2.126811 11 12 13 14 15 11 H 0.000000 12 H 1.801406 0.000000 13 C 3.377706 2.703602 0.000000 14 H 2.439025 3.057223 2.121524 0.000000 15 H 4.252420 3.754554 1.075890 2.439910 0.000000 16 H 3.753249 2.551003 1.074049 3.056364 1.800735 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 0.954415 -1.222519 0.259070 2 6 0 1.412755 -0.026352 -0.278984 3 1 0 1.261662 -2.149640 -0.191381 4 1 0 0.797317 -1.286950 1.319967 5 6 0 1.002394 1.188705 0.254548 6 1 0 1.803762 -0.036671 -1.281179 7 1 0 1.341966 2.101746 -0.201927 8 1 0 0.850454 1.264724 1.315590 9 6 0 -0.956832 1.223012 -0.255274 10 6 0 -1.412556 0.024716 0.279630 11 1 0 -1.262122 2.148048 0.201361 12 1 0 -0.802617 1.292713 -1.315979 13 6 0 -1.000262 -1.187871 -0.259048 14 1 0 -1.801991 0.029422 1.282475 15 1 0 -1.341201 -2.103625 0.191170 16 1 0 -0.846721 -1.257907 -1.319755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918070 4.0263180 2.4701676 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6976419385 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619316674 A.U. after 11 cycles Convg = 0.6258D-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 0.000002328 -0.000422169 0.000153369 2 6 0.000253282 -0.000119179 -0.000013912 3 1 -0.000306542 0.000086525 0.000012564 4 1 -0.000086265 0.000063970 0.000058278 5 6 -0.000131694 -0.000225971 -0.000297117 6 1 0.000070070 0.000027464 0.000031307 7 1 -0.000046927 0.000068128 0.000168200 8 1 -0.000198938 0.000068958 0.000170409 9 6 0.000152646 -0.000385227 -0.000165847 10 6 -0.000074413 0.000410449 0.000334418 11 1 0.000116440 0.000009353 0.000012454 12 1 -0.000064531 0.000035967 -0.000018660 13 6 0.000181917 0.000299750 -0.000439006 14 1 0.000060403 0.000005322 0.000100881 15 1 0.000151568 -0.000053056 -0.000175550 16 1 -0.000079345 0.000129718 0.000068213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439006 RMS 0.000181845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000238872 RMS 0.000047875 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 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03288 0.00323 0.00627 0.00749 0.00893 Eigenvalues --- 0.00937 0.00983 0.01085 0.01138 0.01250 Eigenvalues --- 0.01338 0.01382 0.01520 0.01568 0.01759 Eigenvalues --- 0.01915 0.02142 0.02343 0.02646 0.03152 Eigenvalues --- 0.04135 0.05034 0.05266 0.05939 0.06399 Eigenvalues --- 0.06458 0.07580 0.09158 0.20729 0.23839 Eigenvalues --- 0.24313 0.27185 0.27878 0.29002 0.30575 Eigenvalues --- 0.31192 0.32111 0.33256 0.34607 0.38758 Eigenvalues --- 0.39125 0.39949 Eigenvectors required to have negative eigenvalues: R17 R4 R12 R19 D14 1 -0.30340 0.29759 0.25265 -0.25173 -0.17653 D90 R6 R22 D94 R1 1 -0.17187 0.14537 -0.13075 -0.13060 -0.12639 RFO step: Lambda0=1.494398652D-06 Lambda=-1.13361307D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00216205 RMS(Int)= 0.00000744 Iteration 2 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62556 0.00012 0.00000 -0.00009 -0.00008 2.62548 R2 2.03254 0.00024 0.00000 0.00069 0.00069 2.03323 R3 2.03032 -0.00007 0.00000 -0.00019 -0.00019 2.03013 R4 3.82193 -0.00013 0.00000 -0.00322 -0.00322 3.81870 R5 4.64842 -0.00009 0.00000 -0.00573 -0.00573 4.64269 R6 4.52669 -0.00003 0.00000 -0.00549 -0.00549 4.52120 R7 2.62489 -0.00013 0.00000 0.00034 0.00034 2.62523 R8 2.03300 0.00000 0.00000 0.00008 0.00008 2.03308 R9 5.44328 -0.00006 0.00000 -0.00146 -0.00146 5.44182 R10 5.06086 -0.00008 0.00000 -0.00196 -0.00196 5.05890 R11 5.24554 -0.00003 0.00000 0.00160 0.00160 5.24714 R12 4.64653 0.00002 0.00000 -0.00307 -0.00307 4.64346 R13 5.23911 0.00005 0.00000 0.00831 0.00830 5.24742 R14 4.52525 -0.00011 0.00000 -0.00313 -0.00313 4.52212 R15 2.03295 0.00009 0.00000 0.00037 0.00037 2.03332 R16 2.03062 -0.00016 0.00000 -0.00044 -0.00044 2.03018 R17 3.82625 0.00003 0.00000 -0.00610 -0.00610 3.82015 R18 5.06626 -0.00011 0.00000 -0.00493 -0.00493 5.06133 R19 4.64857 0.00005 0.00000 -0.00510 -0.00510 4.64347 R20 4.52566 0.00001 0.00000 -0.00391 -0.00390 4.52176 R21 4.65175 0.00004 0.00000 -0.00533 -0.00533 4.64643 R22 4.52574 -0.00007 0.00000 -0.00258 -0.00258 4.52316 R23 5.25468 -0.00011 0.00000 -0.00333 -0.00333 5.25134 R24 2.62510 -0.00018 0.00000 0.00040 0.00041 2.62551 R25 2.03302 0.00005 0.00000 0.00041 0.00041 2.03343 R26 2.02979 0.00004 0.00000 0.00024 0.00024 2.03004 R27 2.62565 0.00004 0.00000 -0.00039 -0.00038 2.62527 R28 2.03300 -0.00002 0.00000 0.00006 0.00006 2.03306 R29 2.03314 0.00010 0.00000 0.00016 0.00017 2.03331 R30 2.02966 0.00014 0.00000 0.00028 0.00028 2.02994 A1 2.07794 0.00000 0.00000 -0.00046 -0.00046 2.07748 A2 2.07403 -0.00002 0.00000 0.00022 0.00023 2.07425 A3 2.22126 0.00001 0.00000 0.00113 0.00111 2.22237 A4 1.98626 0.00002 0.00000 0.00023 0.00022 1.98648 A5 1.51704 0.00001 0.00000 0.00190 0.00191 1.51895 A6 1.49675 -0.00004 0.00000 -0.00347 -0.00347 1.49329 A7 1.43974 -0.00001 0.00000 -0.00310 -0.00310 1.43664 A8 2.14122 0.00006 0.00000 0.00019 0.00018 2.14140 A9 0.75948 0.00007 0.00000 0.00125 0.00125 0.76073 A10 2.10237 0.00000 0.00000 0.00050 0.00050 2.10287 A11 2.06281 0.00001 0.00000 0.00059 0.00059 2.06340 A12 1.17731 0.00002 0.00000 0.00149 0.00149 1.17880 A13 2.06415 -0.00001 0.00000 -0.00142 -0.00142 2.06272 A14 1.68136 0.00000 0.00000 -0.00133 -0.00133 1.68003 A15 1.86674 0.00002 0.00000 0.00030 0.00030 1.86704 A16 2.13805 -0.00002 0.00000 -0.00064 -0.00064 2.13741 A17 1.90737 0.00001 0.00000 0.00203 0.00203 1.90939 A18 1.51307 -0.00002 0.00000 0.00190 0.00191 1.51498 A19 0.77013 0.00003 0.00000 0.00019 0.00019 0.77032 A20 1.28455 -0.00002 0.00000 -0.00250 -0.00250 1.28205 A21 2.07851 -0.00002 0.00000 -0.00160 -0.00159 2.07692 A22 2.07479 0.00000 0.00000 0.00011 0.00011 2.07490 A23 1.77621 0.00003 0.00000 0.00065 0.00065 1.77686 A24 2.22031 0.00004 0.00000 0.00132 0.00131 2.22163 A25 1.57956 0.00000 0.00000 -0.00067 -0.00068 1.57888 A26 1.98621 0.00002 0.00000 0.00017 0.00017 1.98638 A27 2.28735 -0.00005 0.00000 0.00065 0.00065 2.28800 A28 1.52119 -0.00004 0.00000 -0.00077 -0.00077 1.52042 A29 1.49350 -0.00002 0.00000 0.00016 0.00016 1.49366 A30 1.43396 0.00001 0.00000 0.00202 0.00202 1.43598 A31 2.13873 0.00001 0.00000 0.00239 0.00239 2.14112 A32 0.85037 0.00000 0.00000 0.00118 0.00118 0.85155 A33 0.85803 -0.00003 0.00000 0.00083 0.00083 0.85886 A34 0.75984 0.00002 0.00000 0.00087 0.00087 0.76071 A35 0.75954 -0.00001 0.00000 0.00074 0.00074 0.76028 A36 2.22176 0.00001 0.00000 0.00068 0.00068 2.22243 A37 1.51964 -0.00002 0.00000 -0.00067 -0.00067 1.51897 A38 1.43453 -0.00002 0.00000 0.00086 0.00085 1.43539 A39 1.49148 0.00003 0.00000 0.00071 0.00071 1.49219 A40 2.13915 -0.00005 0.00000 0.00104 0.00104 2.14019 A41 2.07736 0.00007 0.00000 0.00032 0.00032 2.07768 A42 2.07525 -0.00007 0.00000 -0.00065 -0.00065 2.07460 A43 1.98679 0.00002 0.00000 -0.00021 -0.00021 1.98658 A44 0.77067 0.00001 0.00000 -0.00043 -0.00043 0.77024 A45 0.76973 -0.00004 0.00000 0.00036 0.00036 0.77009 A46 1.17974 0.00003 0.00000 -0.00097 -0.00097 1.17878 A47 2.13639 0.00000 0.00000 0.00119 0.00119 2.13758 A48 1.03668 0.00000 0.00000 0.00024 0.00024 1.03692 A49 0.95510 0.00000 0.00000 0.00057 0.00057 0.95567 A50 1.86618 0.00004 0.00000 -0.00061 -0.00061 1.86558 A51 1.51158 0.00001 0.00000 0.00327 0.00327 1.51484 A52 1.67900 -0.00003 0.00000 0.00005 0.00004 1.67904 A53 1.91017 -0.00001 0.00000 -0.00056 -0.00057 1.90961 A54 1.86725 -0.00006 0.00000 -0.00130 -0.00131 1.86594 A55 1.51613 0.00002 0.00000 -0.00071 -0.00071 1.51543 A56 2.10155 0.00005 0.00000 0.00124 0.00123 2.10279 A57 2.06454 -0.00004 0.00000 -0.00160 -0.00160 2.06294 A58 2.06307 -0.00001 0.00000 -0.00021 -0.00020 2.06287 A59 1.77462 0.00004 0.00000 0.00290 0.00290 1.77752 A60 0.85129 0.00008 0.00000 0.00044 0.00044 0.85173 A61 0.85859 0.00002 0.00000 0.00046 0.00047 0.85905 A62 2.28869 0.00002 0.00000 -0.00176 -0.00177 2.28692 A63 0.75994 0.00004 0.00000 0.00070 0.00070 0.76064 A64 2.21889 0.00010 0.00000 0.00331 0.00330 2.22218 A65 1.51784 -0.00002 0.00000 0.00072 0.00073 1.51857 A66 1.44059 -0.00004 0.00000 -0.00445 -0.00445 1.43615 A67 1.49746 -0.00003 0.00000 -0.00447 -0.00446 1.49300 A68 2.14265 0.00000 0.00000 -0.00180 -0.00181 2.14084 A69 2.07894 -0.00002 0.00000 -0.00135 -0.00135 2.07759 A70 2.07397 -0.00003 0.00000 0.00085 0.00085 2.07482 A71 1.98566 0.00004 0.00000 0.00072 0.00072 1.98638 D1 3.10770 -0.00003 0.00000 -0.00374 -0.00374 3.10396 D2 0.31864 -0.00001 0.00000 -0.00241 -0.00241 0.31624 D3 2.34234 -0.00003 0.00000 -0.00268 -0.00268 2.33966 D4 -0.62029 -0.00003 0.00000 -0.00368 -0.00368 -0.62397 D5 2.87384 -0.00001 0.00000 -0.00235 -0.00235 2.87150 D6 -1.38564 -0.00002 0.00000 -0.00262 -0.00262 -1.38826 D7 1.18407 -0.00006 0.00000 -0.00717 -0.00717 1.17690 D8 -1.60498 -0.00003 0.00000 -0.00583 -0.00584 -1.61082 D9 0.41872 -0.00005 0.00000 -0.00610 -0.00611 0.41261 D10 1.38709 -0.00003 0.00000 -0.00005 -0.00005 1.38704 D11 -2.31156 -0.00002 0.00000 -0.00022 -0.00021 -2.31177 D12 -0.85841 -0.00002 0.00000 0.00042 0.00044 -0.85797 D13 -0.55270 -0.00002 0.00000 -0.00451 -0.00451 -0.55721 D14 -3.10242 0.00004 0.00000 -0.00102 -0.00102 -3.10344 D15 0.62322 0.00003 0.00000 0.00135 0.00135 0.62457 D16 -1.19400 0.00002 0.00000 -0.00128 -0.00128 -1.19528 D17 -1.17270 -0.00001 0.00000 -0.00267 -0.00267 -1.17537 D18 -1.61521 0.00002 0.00000 -0.00115 -0.00115 -1.61636 D19 -0.31363 0.00002 0.00000 -0.00195 -0.00195 -0.31558 D20 -2.87118 0.00002 0.00000 0.00041 0.00041 -2.87077 D21 1.59479 0.00000 0.00000 -0.00222 -0.00222 1.59258 D22 1.61609 -0.00003 0.00000 -0.00360 -0.00361 1.61248 D23 1.17358 0.00001 0.00000 -0.00209 -0.00209 1.17149 D24 -2.33665 0.00002 0.00000 -0.00297 -0.00297 -2.33962 D25 1.38899 0.00002 0.00000 -0.00061 -0.00061 1.38838 D26 -0.42822 0.00000 0.00000 -0.00323 -0.00323 -0.43146 D27 -0.40693 -0.00003 0.00000 -0.00462 -0.00462 -0.41155 D28 -0.84944 0.00000 0.00000 -0.00311 -0.00310 -0.85254 D29 -1.98003 0.00005 0.00000 -0.00388 -0.00388 -1.98392 D30 1.74561 0.00004 0.00000 -0.00152 -0.00152 1.74409 D31 -0.07161 0.00002 0.00000 -0.00414 -0.00414 -0.07575 D32 -0.05031 0.00000 0.00000 -0.00553 -0.00554 -0.05585 D33 -0.49282 0.00003 0.00000 -0.00402 -0.00402 -0.49684 D34 0.49953 -0.00002 0.00000 -0.00047 -0.00048 0.49905 D35 1.94141 0.00001 0.00000 0.00055 0.00055 1.94196 D36 3.13915 0.00000 0.00000 0.00163 0.00162 3.14077 D37 1.21561 0.00004 0.00000 0.00430 0.00430 1.21992 D38 2.41936 0.00000 0.00000 0.00116 0.00116 2.42052 D39 -2.42195 0.00003 0.00000 0.00219 0.00219 -2.41976 D40 -1.22421 0.00002 0.00000 0.00326 0.00326 -1.22095 D41 3.13544 0.00005 0.00000 0.00594 0.00594 3.14138 D42 1.70441 -0.00004 0.00000 -0.00566 -0.00566 1.69875 D43 -3.13690 -0.00002 0.00000 -0.00463 -0.00463 -3.14152 D44 -1.93915 -0.00002 0.00000 -0.00356 -0.00356 -1.94271 D45 2.42050 0.00001 0.00000 -0.00088 -0.00088 2.41962 D46 -2.70077 -0.00004 0.00000 -0.00297 -0.00297 -2.70374 D47 -1.67306 -0.00002 0.00000 -0.00243 -0.00243 -1.67549 D48 -2.16261 0.00008 0.00000 0.00647 0.00645 -2.15616 D49 1.43684 -0.00003 0.00000 -0.00146 -0.00145 1.43538 D50 2.46455 -0.00001 0.00000 -0.00092 -0.00091 2.46363 D51 1.97499 0.00009 0.00000 0.00798 0.00797 1.98296 D52 -0.89709 0.00000 0.00000 -0.00511 -0.00510 -0.90219 D53 -0.63898 -0.00004 0.00000 -0.00041 -0.00041 -0.63938 D54 -1.18497 -0.00002 0.00000 -0.00036 -0.00036 -1.18533 D55 -1.64629 0.00001 0.00000 -0.00057 -0.00057 -1.64686 D56 -1.12257 -0.00003 0.00000 0.00191 0.00191 -1.12067 D57 3.09120 0.00000 0.00000 0.00263 0.00262 3.09382 D58 3.01104 -0.00002 0.00000 -0.00204 -0.00204 3.00900 D59 2.15201 0.00003 0.00000 0.00309 0.00309 2.15510 D60 -1.98695 0.00000 0.00000 0.00268 0.00268 -1.98426 D61 -2.72129 0.00001 0.00000 -0.00301 -0.00301 -2.72430 D62 2.70287 0.00006 0.00000 0.00212 0.00211 2.70498 D63 -1.43609 0.00004 0.00000 0.00171 0.00171 -1.43438 D64 2.53360 -0.00003 0.00000 -0.00326 -0.00326 2.53035 D65 1.67458 0.00002 0.00000 0.00187 0.00187 1.67645 D66 -2.46438 -0.00001 0.00000 0.00146 0.00146 -2.46292 D67 2.02815 -0.00003 0.00000 0.00128 0.00128 2.02942 D68 -0.41003 0.00005 0.00000 -0.00141 -0.00142 -0.41145 D69 -0.05208 0.00005 0.00000 -0.00308 -0.00308 -0.05516 D70 -1.17597 0.00009 0.00000 0.00172 0.00172 -1.17424 D71 1.61237 0.00007 0.00000 -0.00011 -0.00011 1.61226 D72 -2.33747 0.00001 0.00000 -0.00131 -0.00131 -2.33878 D73 -1.97952 0.00001 0.00000 -0.00298 -0.00297 -1.98250 D74 -3.10341 0.00005 0.00000 0.00183 0.00183 -3.10158 D75 -0.31507 0.00003 0.00000 -0.00001 0.00000 -0.31508 D76 1.38821 -0.00002 0.00000 -0.00025 -0.00026 1.38795 D77 1.74616 -0.00003 0.00000 -0.00192 -0.00192 1.74424 D78 0.62227 0.00002 0.00000 0.00288 0.00288 0.62516 D79 -2.87258 -0.00001 0.00000 0.00105 0.00105 -2.87153 D80 0.43572 -0.00001 0.00000 -0.00378 -0.00378 0.43194 D81 0.41982 -0.00005 0.00000 -0.00720 -0.00721 0.41261 D82 2.34360 -0.00002 0.00000 -0.00458 -0.00459 2.33902 D83 -1.38396 -0.00003 0.00000 -0.00394 -0.00394 -1.38791 D84 0.08124 0.00000 0.00000 -0.00471 -0.00471 0.07653 D85 0.06534 -0.00003 0.00000 -0.00814 -0.00814 0.05720 D86 1.98913 -0.00001 0.00000 -0.00551 -0.00552 1.98361 D87 -1.73844 -0.00002 0.00000 -0.00488 -0.00487 -1.74331 D88 1.19992 -0.00001 0.00000 -0.00516 -0.00517 1.19475 D89 1.18402 -0.00005 0.00000 -0.00859 -0.00860 1.17542 D90 3.10780 -0.00002 0.00000 -0.00597 -0.00597 3.10183 D91 -0.61976 -0.00003 0.00000 -0.00533 -0.00533 -0.62510 D92 -1.58871 0.00002 0.00000 -0.00306 -0.00305 -1.59176 D93 -1.60460 -0.00002 0.00000 -0.00648 -0.00649 -1.61109 D94 0.31918 0.00001 0.00000 -0.00386 -0.00386 0.31532 D95 2.87480 0.00000 0.00000 -0.00322 -0.00322 2.87158 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.010549 0.001800 NO RMS Displacement 0.002162 0.001200 NO Predicted change in Energy=-4.931834D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.801572 2.148274 -0.535490 2 6 0 -4.080414 3.068090 0.215604 3 1 0 -5.805708 2.391873 -0.835521 4 1 0 -4.276960 1.528397 -1.238805 5 6 0 -2.798138 2.766793 0.657084 6 1 0 -4.621914 3.847971 0.721606 7 1 0 -2.274883 3.482291 1.267012 8 1 0 -2.155005 2.183773 0.024117 9 6 0 -3.159038 1.313300 2.014918 10 6 0 -3.881039 0.393621 1.264437 11 1 0 -2.154337 1.069939 2.313628 12 1 0 -3.682634 1.933715 2.718442 13 6 0 -5.162896 0.696050 0.822453 14 1 0 -3.339750 -0.386416 0.758477 15 1 0 -5.686849 -0.018252 0.211734 16 1 0 -5.805507 1.279851 1.455006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389343 0.000000 3 H 1.075940 2.130440 0.000000 4 H 1.074299 2.127109 1.801472 0.000000 5 C 2.412167 1.389214 3.378448 2.704613 0.000000 6 H 2.121683 1.075860 2.438490 3.056572 2.121148 7 H 3.378280 2.130014 4.251633 3.755680 1.075986 8 H 2.705317 2.127412 3.756317 2.554835 1.074327 9 C 3.146377 2.676893 4.036482 3.447134 2.021535 10 C 2.676925 2.879685 3.479538 2.776813 2.678339 11 H 4.035856 3.479092 4.999716 4.163591 2.457220 12 H 3.447627 2.776551 4.165094 4.022103 2.392812 13 C 2.020772 2.677052 2.457214 2.393004 3.147603 14 H 3.199364 3.574479 4.042359 2.921302 3.200992 15 H 2.456806 3.479391 2.630509 2.546366 4.037260 16 H 2.392513 2.776665 2.546195 3.107226 3.448470 6 7 8 9 10 6 H 0.000000 7 H 2.437159 0.000000 8 H 3.056417 1.801473 0.000000 9 C 3.199565 2.458784 2.393553 0.000000 10 C 3.574366 3.481326 2.778891 1.389359 0.000000 11 H 4.042391 2.632372 2.546073 1.076046 2.130659 12 H 2.921297 2.546861 3.107340 1.074250 2.127295 13 C 3.199599 4.037498 3.449358 2.412140 1.389233 14 H 4.424402 4.044681 2.923829 2.121400 1.075847 15 H 4.042491 5.000893 4.166298 3.378511 2.130439 16 H 2.921303 4.165500 4.023765 2.705258 2.127274 11 12 13 14 15 11 H 0.000000 12 H 1.801575 0.000000 13 C 3.378583 2.705137 0.000000 14 H 2.438169 3.056475 2.121246 0.000000 15 H 4.252147 3.756413 1.075980 2.437898 0.000000 16 H 3.756638 2.555464 1.074196 3.056396 1.801354 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 0.968461 -1.212654 0.257093 2 6 0 1.412392 -0.009869 -0.278170 3 1 0 1.285528 -2.134987 -0.197238 4 1 0 0.814018 -1.282241 1.317953 5 6 0 0.986380 1.199446 0.256607 6 1 0 1.803780 -0.012582 -1.280310 7 1 0 1.317027 2.116528 -0.198781 8 1 0 0.833330 1.272521 1.317463 9 6 0 -0.968895 1.212735 -0.256546 10 6 0 -1.413055 0.009589 0.277757 11 1 0 -1.285063 2.134939 0.198924 12 1 0 -0.814050 1.283405 -1.317226 13 6 0 -0.985795 -1.199346 -0.256933 14 1 0 -1.804609 0.012109 1.279819 15 1 0 -1.315042 -2.117103 0.198094 16 1 0 -0.831841 -1.271998 -1.317554 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909064 4.0317421 2.4711624 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7406497655 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619321856 A.U. after 11 cycles Convg = 0.4140D-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 0.000021182 -0.000024824 0.000062481 2 6 0.000070820 -0.000055244 -0.000066017 3 1 -0.000032919 0.000029526 0.000014597 4 1 -0.000038983 -0.000002001 0.000032440 5 6 -0.000060242 0.000009141 -0.000074515 6 1 -0.000033903 -0.000026288 -0.000029461 7 1 -0.000005944 -0.000048568 0.000073533 8 1 -0.000069923 -0.000021196 0.000062596 9 6 0.000038035 -0.000051011 -0.000011985 10 6 0.000221740 0.000186880 0.000015541 11 1 -0.000075000 -0.000061702 0.000011810 12 1 0.000020175 0.000002788 -0.000007063 13 6 -0.000067093 0.000102037 -0.000158740 14 1 0.000002333 -0.000001375 0.000008332 15 1 0.000022980 -0.000056884 0.000038132 16 1 -0.000013258 0.000018722 0.000028319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221740 RMS 0.000063977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078960 RMS 0.000016615 Search for a saddle point. Step number 11 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03254 0.00259 0.00630 0.00729 0.00873 Eigenvalues --- 0.00969 0.00984 0.01089 0.01138 0.01253 Eigenvalues --- 0.01339 0.01371 0.01518 0.01566 0.01723 Eigenvalues --- 0.01930 0.02161 0.02343 0.02620 0.03103 Eigenvalues --- 0.04133 0.05023 0.05265 0.05938 0.06397 Eigenvalues --- 0.06451 0.07576 0.09154 0.20704 0.23834 Eigenvalues --- 0.24310 0.27174 0.27851 0.28993 0.30574 Eigenvalues --- 0.31187 0.32100 0.33256 0.34605 0.38757 Eigenvalues --- 0.39125 0.39947 Eigenvectors required to have negative eigenvalues: R4 R17 R12 R19 D14 1 0.30252 -0.29966 0.25778 -0.24744 -0.17631 D90 R6 R14 R22 R1 1 -0.16450 0.15346 0.13012 -0.12975 -0.12696 RFO step: Lambda0=2.396072556D-07 Lambda=-1.52272479D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076989 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62548 -0.00003 0.00000 -0.00039 -0.00039 2.62509 R2 2.03323 0.00003 0.00000 0.00000 0.00000 2.03323 R3 2.03013 -0.00001 0.00000 -0.00017 -0.00017 2.02996 R4 3.81870 -0.00002 0.00000 0.00042 0.00042 3.81913 R5 4.64269 0.00001 0.00000 0.00193 0.00193 4.64462 R6 4.52120 0.00000 0.00000 -0.00028 -0.00028 4.52092 R7 2.62523 0.00000 0.00000 0.00037 0.00037 2.62561 R8 2.03308 -0.00002 0.00000 -0.00002 -0.00002 2.03306 R9 5.44182 -0.00002 0.00000 -0.00122 -0.00122 5.44060 R10 5.05890 -0.00003 0.00000 0.00005 0.00005 5.05895 R11 5.24714 0.00000 0.00000 0.00135 0.00135 5.24848 R12 4.64346 -0.00001 0.00000 0.00118 0.00118 4.64464 R13 5.24742 0.00001 0.00000 0.00121 0.00121 5.24863 R14 4.52212 -0.00003 0.00000 -0.00199 -0.00199 4.52013 R15 2.03332 0.00002 0.00000 0.00002 0.00002 2.03334 R16 2.03018 -0.00004 0.00000 0.00003 0.00003 2.03022 R17 3.82015 0.00001 0.00000 -0.00261 -0.00261 3.81754 R18 5.06133 -0.00007 0.00000 -0.00328 -0.00328 5.05804 R19 4.64347 0.00003 0.00000 0.00006 0.00006 4.64353 R20 4.52176 0.00000 0.00000 -0.00128 -0.00128 4.52048 R21 4.64643 -0.00002 0.00000 -0.00389 -0.00389 4.64253 R22 4.52316 -0.00002 0.00000 -0.00138 -0.00138 4.52178 R23 5.25134 -0.00007 0.00000 -0.00318 -0.00318 5.24816 R24 2.62551 -0.00008 0.00000 -0.00007 -0.00007 2.62544 R25 2.03343 -0.00006 0.00000 -0.00024 -0.00024 2.03319 R26 2.03004 -0.00001 0.00000 0.00002 0.00002 2.03005 R27 2.62527 0.00007 0.00000 0.00022 0.00022 2.62549 R28 2.03306 0.00000 0.00000 0.00002 0.00002 2.03308 R29 2.03331 0.00000 0.00000 0.00009 0.00009 2.03340 R30 2.02994 0.00002 0.00000 0.00002 0.00002 2.02996 A1 2.07748 -0.00001 0.00000 -0.00061 -0.00061 2.07687 A2 2.07425 0.00000 0.00000 0.00115 0.00115 2.07540 A3 2.22237 0.00000 0.00000 -0.00033 -0.00033 2.22204 A4 1.98648 0.00001 0.00000 -0.00004 -0.00004 1.98644 A5 1.51895 0.00001 0.00000 0.00161 0.00161 1.52056 A6 1.49329 -0.00001 0.00000 -0.00053 -0.00053 1.49275 A7 1.43664 0.00000 0.00000 -0.00222 -0.00222 1.43442 A8 2.14140 0.00000 0.00000 -0.00148 -0.00148 2.13992 A9 0.76073 0.00000 0.00000 -0.00011 -0.00011 0.76063 A10 2.10287 0.00000 0.00000 0.00031 0.00031 2.10318 A11 2.06340 -0.00002 0.00000 -0.00057 -0.00057 2.06283 A12 1.17880 0.00001 0.00000 0.00081 0.00081 1.17961 A13 2.06272 0.00001 0.00000 0.00007 0.00007 2.06280 A14 1.68003 0.00000 0.00000 -0.00073 -0.00073 1.67930 A15 1.86704 0.00000 0.00000 -0.00041 -0.00041 1.86662 A16 2.13741 0.00000 0.00000 -0.00018 -0.00018 2.13723 A17 1.90939 -0.00001 0.00000 0.00024 0.00024 1.90964 A18 1.51498 -0.00002 0.00000 0.00030 0.00030 1.51527 A19 0.77032 0.00002 0.00000 0.00008 0.00008 0.77040 A20 1.28205 0.00000 0.00000 -0.00005 -0.00005 1.28200 A21 2.07692 0.00001 0.00000 0.00010 0.00010 2.07702 A22 2.07490 0.00000 0.00000 -0.00028 -0.00028 2.07462 A23 1.77686 0.00001 0.00000 0.00057 0.00057 1.77743 A24 2.22163 -0.00001 0.00000 0.00037 0.00037 2.22200 A25 1.57888 0.00002 0.00000 0.00030 0.00030 1.57918 A26 1.98638 0.00000 0.00000 0.00007 0.00007 1.98645 A27 2.28800 -0.00003 0.00000 -0.00049 -0.00049 2.28751 A28 1.52042 -0.00001 0.00000 -0.00075 -0.00075 1.51967 A29 1.49366 -0.00002 0.00000 -0.00079 -0.00079 1.49287 A30 1.43598 0.00000 0.00000 0.00061 0.00060 1.43659 A31 2.14112 -0.00001 0.00000 0.00069 0.00069 2.14181 A32 0.85155 -0.00003 0.00000 -0.00001 -0.00001 0.85154 A33 0.85886 -0.00001 0.00000 0.00058 0.00058 0.85944 A34 0.76071 -0.00001 0.00000 0.00004 0.00004 0.76076 A35 0.76028 0.00000 0.00000 0.00051 0.00051 0.76078 A36 2.22243 0.00000 0.00000 0.00000 0.00000 2.22243 A37 1.51897 0.00003 0.00000 0.00120 0.00120 1.52017 A38 1.43539 -0.00001 0.00000 0.00044 0.00044 1.43583 A39 1.49219 0.00002 0.00000 0.00135 0.00135 1.49354 A40 2.14019 -0.00001 0.00000 0.00077 0.00077 2.14096 A41 2.07768 -0.00003 0.00000 -0.00120 -0.00120 2.07648 A42 2.07460 0.00001 0.00000 0.00037 0.00037 2.07497 A43 1.98658 0.00001 0.00000 -0.00004 -0.00004 1.98654 A44 0.77024 -0.00001 0.00000 0.00019 0.00019 0.77043 A45 0.77009 0.00000 0.00000 0.00033 0.00033 0.77041 A46 1.17878 0.00002 0.00000 0.00007 0.00007 1.17885 A47 2.13758 0.00000 0.00000 0.00048 0.00048 2.13806 A48 1.03692 0.00000 0.00000 0.00076 0.00076 1.03768 A49 0.95567 0.00000 0.00000 0.00084 0.00084 0.95651 A50 1.86558 0.00002 0.00000 0.00076 0.00076 1.86634 A51 1.51484 0.00000 0.00000 0.00105 0.00105 1.51590 A52 1.67904 -0.00001 0.00000 0.00066 0.00066 1.67970 A53 1.90961 0.00000 0.00000 -0.00003 -0.00003 1.90957 A54 1.86594 -0.00001 0.00000 0.00032 0.00032 1.86626 A55 1.51543 0.00000 0.00000 -0.00027 -0.00027 1.51516 A56 2.10279 0.00001 0.00000 0.00064 0.00064 2.10343 A57 2.06294 0.00000 0.00000 -0.00028 -0.00029 2.06265 A58 2.06287 0.00000 0.00000 -0.00014 -0.00014 2.06274 A59 1.77752 -0.00001 0.00000 0.00025 0.00025 1.77777 A60 0.85173 0.00000 0.00000 -0.00034 -0.00034 0.85140 A61 0.85905 0.00000 0.00000 0.00033 0.00033 0.85938 A62 2.28692 0.00002 0.00000 0.00077 0.00076 2.28768 A63 0.76064 0.00001 0.00000 0.00000 0.00000 0.76064 A64 2.22218 0.00000 0.00000 0.00004 0.00004 2.22222 A65 1.51857 0.00002 0.00000 0.00195 0.00196 1.52052 A66 1.43615 0.00000 0.00000 -0.00121 -0.00121 1.43494 A67 1.49300 0.00001 0.00000 -0.00043 -0.00043 1.49257 A68 2.14084 0.00001 0.00000 -0.00034 -0.00034 2.14049 A69 2.07759 -0.00002 0.00000 -0.00064 -0.00064 2.07695 A70 2.07482 -0.00001 0.00000 0.00010 0.00010 2.07492 A71 1.98638 0.00001 0.00000 0.00012 0.00012 1.98649 D1 3.10396 -0.00001 0.00000 -0.00117 -0.00117 3.10279 D2 0.31624 0.00000 0.00000 -0.00060 -0.00060 0.31563 D3 2.33966 0.00001 0.00000 -0.00038 -0.00038 2.33929 D4 -0.62397 -0.00001 0.00000 -0.00028 -0.00028 -0.62425 D5 2.87150 0.00000 0.00000 0.00028 0.00028 2.87178 D6 -1.38826 0.00001 0.00000 0.00051 0.00051 -1.38775 D7 1.17690 -0.00001 0.00000 -0.00272 -0.00272 1.17418 D8 -1.61082 -0.00001 0.00000 -0.00216 -0.00216 -1.61298 D9 0.41261 0.00000 0.00000 -0.00193 -0.00193 0.41068 D10 1.38704 -0.00001 0.00000 -0.00108 -0.00108 1.38597 D11 -2.31177 -0.00001 0.00000 -0.00044 -0.00044 -2.31221 D12 -0.85797 -0.00001 0.00000 0.00033 0.00033 -0.85764 D13 -0.55721 -0.00002 0.00000 -0.00201 -0.00201 -0.55922 D14 -3.10344 0.00003 0.00000 0.00027 0.00027 -3.10317 D15 0.62457 0.00001 0.00000 0.00045 0.00045 0.62502 D16 -1.19528 0.00001 0.00000 -0.00046 -0.00046 -1.19574 D17 -1.17537 0.00002 0.00000 -0.00046 -0.00046 -1.17583 D18 -1.61636 0.00001 0.00000 -0.00048 -0.00048 -1.61684 D19 -0.31558 0.00001 0.00000 -0.00042 -0.00042 -0.31600 D20 -2.87077 0.00000 0.00000 -0.00024 -0.00024 -2.87100 D21 1.59258 -0.00001 0.00000 -0.00115 -0.00115 1.59143 D22 1.61248 0.00001 0.00000 -0.00114 -0.00114 1.61134 D23 1.17149 -0.00001 0.00000 -0.00117 -0.00117 1.17032 D24 -2.33962 0.00002 0.00000 -0.00027 -0.00027 -2.33989 D25 1.38838 0.00001 0.00000 -0.00008 -0.00008 1.38830 D26 -0.43146 0.00001 0.00000 -0.00100 -0.00100 -0.43246 D27 -0.41155 0.00002 0.00000 -0.00099 -0.00099 -0.41254 D28 -0.85254 0.00001 0.00000 -0.00101 -0.00101 -0.85356 D29 -1.98392 0.00003 0.00000 -0.00057 -0.00057 -1.98448 D30 1.74409 0.00001 0.00000 -0.00038 -0.00038 1.74371 D31 -0.07575 0.00001 0.00000 -0.00130 -0.00130 -0.07705 D32 -0.05585 0.00002 0.00000 -0.00129 -0.00129 -0.05714 D33 -0.49684 0.00001 0.00000 -0.00131 -0.00131 -0.49815 D34 0.49905 0.00000 0.00000 -0.00067 -0.00067 0.49838 D35 1.94196 0.00001 0.00000 0.00028 0.00028 1.94224 D36 3.14077 0.00001 0.00000 0.00095 0.00095 -3.14146 D37 1.21992 0.00000 0.00000 0.00135 0.00135 1.22127 D38 2.42052 -0.00001 0.00000 -0.00089 -0.00089 2.41962 D39 -2.41976 -0.00001 0.00000 0.00006 0.00006 -2.41970 D40 -1.22095 0.00000 0.00000 0.00073 0.00073 -1.22022 D41 3.14138 -0.00001 0.00000 0.00114 0.00114 -3.14067 D42 1.69875 -0.00001 0.00000 -0.00224 -0.00223 1.69652 D43 -3.14152 0.00000 0.00000 -0.00128 -0.00128 3.14038 D44 -1.94271 0.00000 0.00000 -0.00061 -0.00061 -1.94332 D45 2.41962 -0.00001 0.00000 -0.00021 -0.00021 2.41941 D46 -2.70374 -0.00001 0.00000 -0.00130 -0.00130 -2.70504 D47 -1.67549 0.00000 0.00000 -0.00130 -0.00130 -1.67679 D48 -2.15616 0.00002 0.00000 0.00188 0.00188 -2.15428 D49 1.43538 -0.00002 0.00000 -0.00111 -0.00111 1.43427 D50 2.46363 -0.00001 0.00000 -0.00111 -0.00111 2.46252 D51 1.98296 0.00001 0.00000 0.00207 0.00207 1.98503 D52 -0.90219 0.00001 0.00000 -0.00167 -0.00167 -0.90387 D53 -0.63938 0.00000 0.00000 0.00071 0.00071 -0.63867 D54 -1.18533 0.00000 0.00000 0.00101 0.00101 -1.18433 D55 -1.64686 0.00000 0.00000 0.00092 0.00092 -1.64595 D56 -1.12067 0.00000 0.00000 0.00213 0.00213 -1.11854 D57 3.09382 0.00000 0.00000 0.00202 0.00202 3.09584 D58 3.00900 0.00001 0.00000 -0.00031 -0.00031 3.00869 D59 2.15510 0.00002 0.00000 0.00131 0.00131 2.15642 D60 -1.98426 0.00001 0.00000 0.00147 0.00147 -1.98279 D61 -2.72430 0.00000 0.00000 -0.00133 -0.00133 -2.72563 D62 2.70498 0.00001 0.00000 0.00029 0.00029 2.70527 D63 -1.43438 0.00000 0.00000 0.00045 0.00045 -1.43393 D64 2.53035 0.00000 0.00000 -0.00111 -0.00111 2.52924 D65 1.67645 0.00001 0.00000 0.00052 0.00052 1.67696 D66 -2.46292 0.00001 0.00000 0.00067 0.00067 -2.46224 D67 2.02942 -0.00001 0.00000 0.00056 0.00056 2.02998 D68 -0.41145 0.00000 0.00000 -0.00082 -0.00082 -0.41227 D69 -0.05516 -0.00001 0.00000 -0.00177 -0.00177 -0.05693 D70 -1.17424 0.00000 0.00000 -0.00084 -0.00084 -1.17509 D71 1.61226 0.00001 0.00000 -0.00019 -0.00019 1.61207 D72 -2.33878 -0.00001 0.00000 -0.00144 -0.00144 -2.34022 D73 -1.98250 -0.00002 0.00000 -0.00239 -0.00239 -1.98488 D74 -3.10158 -0.00001 0.00000 -0.00146 -0.00146 -3.10304 D75 -0.31508 0.00000 0.00000 -0.00080 -0.00080 -0.31588 D76 1.38795 0.00000 0.00000 0.00016 0.00016 1.38811 D77 1.74424 -0.00001 0.00000 -0.00079 -0.00079 1.74345 D78 0.62516 -0.00001 0.00000 0.00014 0.00014 0.62530 D79 -2.87153 0.00001 0.00000 0.00079 0.00079 -2.87074 D80 0.43194 -0.00001 0.00000 -0.00111 -0.00111 0.43083 D81 0.41261 -0.00001 0.00000 -0.00248 -0.00248 0.41013 D82 2.33902 0.00001 0.00000 -0.00010 -0.00010 2.33892 D83 -1.38791 -0.00001 0.00000 -0.00084 -0.00084 -1.38874 D84 0.07653 0.00000 0.00000 -0.00163 -0.00163 0.07490 D85 0.05720 -0.00001 0.00000 -0.00300 -0.00300 0.05421 D86 1.98361 0.00001 0.00000 -0.00062 -0.00062 1.98299 D87 -1.74331 -0.00001 0.00000 -0.00135 -0.00135 -1.74467 D88 1.19475 0.00001 0.00000 -0.00082 -0.00082 1.19393 D89 1.17542 0.00000 0.00000 -0.00219 -0.00219 1.17323 D90 3.10183 0.00003 0.00000 0.00019 0.00019 3.10202 D91 -0.62510 0.00001 0.00000 -0.00054 -0.00054 -0.62564 D92 -1.59176 0.00000 0.00000 -0.00145 -0.00145 -1.59321 D93 -1.61109 -0.00001 0.00000 -0.00281 -0.00281 -1.61390 D94 0.31532 0.00001 0.00000 -0.00043 -0.00044 0.31488 D95 2.87158 0.00000 0.00000 -0.00117 -0.00117 2.87041 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.004354 0.001800 NO RMS Displacement 0.000770 0.001200 YES Predicted change in Energy=-6.415581D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.802153 2.149081 -0.535650 2 6 0 -4.080227 3.068074 0.215335 3 1 0 -5.806368 2.393792 -0.834501 4 1 0 -4.279264 1.528360 -1.239366 5 6 0 -2.798060 2.765872 0.657132 6 1 0 -4.621546 3.847964 0.721495 7 1 0 -2.274395 3.480920 1.267259 8 1 0 -2.155303 2.182624 0.023963 9 6 0 -3.158933 1.314387 2.015068 10 6 0 -3.880512 0.394471 1.264541 11 1 0 -2.154958 1.069613 2.314601 12 1 0 -3.682497 1.934873 2.718566 13 6 0 -5.162478 0.695784 0.821743 14 1 0 -3.338704 -0.385778 0.759439 15 1 0 -5.685128 -0.019679 0.211182 16 1 0 -5.806118 1.278912 1.453893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389138 0.000000 3 H 1.075938 2.129877 0.000000 4 H 1.074209 2.127555 1.801371 0.000000 5 C 2.412374 1.389411 3.378362 2.705939 0.000000 6 H 2.121139 1.075849 2.437117 3.056582 2.121359 7 H 3.378437 2.130262 4.251362 3.757014 1.075999 8 H 2.705570 2.127435 3.756572 2.556418 1.074346 9 C 3.146911 2.676423 4.036592 3.448516 2.020155 10 C 2.677456 2.879041 3.480256 2.777455 2.676601 11 H 4.036933 3.479572 5.000309 4.165789 2.457250 12 H 3.448107 2.776418 4.164820 4.023258 2.392132 13 C 2.020996 2.677080 2.457839 2.391949 3.146876 14 H 3.200696 3.574214 4.044258 2.922977 3.199322 15 H 2.457830 3.479935 2.633059 2.544989 4.036500 16 H 2.392367 2.777378 2.545526 3.105986 3.448810 6 7 8 9 10 6 H 0.000000 7 H 2.437560 0.000000 8 H 3.056511 1.801538 0.000000 9 C 3.198684 2.456723 2.392824 0.000000 10 C 3.573604 3.479338 2.777206 1.389322 0.000000 11 H 4.042434 2.631651 2.546726 1.075918 2.129784 12 H 2.920620 2.545448 3.107184 1.074259 2.127496 13 C 3.199827 4.036891 3.448224 2.412651 1.389350 14 H 4.423991 4.042522 2.921995 2.121199 1.075859 15 H 4.043549 5.000260 4.164716 3.378668 2.130193 16 H 2.922267 4.166142 4.023661 2.706245 2.127451 11 12 13 14 15 11 H 0.000000 12 H 1.801454 0.000000 13 C 3.378394 2.706218 0.000000 14 H 2.436790 3.056435 2.121276 0.000000 15 H 4.251239 3.757363 1.076028 2.437278 0.000000 16 H 3.757072 2.557234 1.074208 3.056402 1.801473 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 0.978340 1.205579 -0.256455 2 6 0 1.412386 -0.001025 0.277786 3 1 0 1.302912 2.124588 0.199306 4 1 0 0.823764 1.278308 -1.316993 5 6 0 0.976056 -1.206794 -0.257191 6 1 0 1.803802 -0.001665 1.279906 7 1 0 1.299172 -2.126772 0.197792 8 1 0 0.822250 -1.278109 -1.318076 9 6 0 -0.977546 -1.205614 0.257071 10 6 0 -1.412607 0.000713 -0.277449 11 1 0 -1.302530 -2.124744 -0.198104 12 1 0 -0.823088 -1.277614 1.317727 13 6 0 -0.976522 1.207037 0.256319 14 1 0 -1.804852 0.000516 -1.279255 15 1 0 -1.299735 2.126493 -0.199718 16 1 0 -0.822333 1.279620 1.316923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902455 4.0334074 2.4713878 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7509193426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322304 A.U. after 14 cycles Convg = 0.7582D-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 0.000013894 0.000046855 -0.000018847 2 6 0.000051962 -0.000041247 -0.000044107 3 1 -0.000056002 -0.000029349 0.000009196 4 1 0.000056181 0.000042747 -0.000011739 5 6 -0.000000724 -0.000089523 0.000063456 6 1 0.000003734 0.000008502 -0.000014157 7 1 -0.000000904 0.000006655 -0.000010675 8 1 -0.000049046 0.000021781 0.000057225 9 6 0.000009360 0.000084294 -0.000066961 10 6 -0.000228768 -0.000001504 -0.000139604 11 1 0.000069027 0.000031144 0.000030211 12 1 -0.000005717 -0.000021025 -0.000008392 13 6 0.000123199 -0.000121216 0.000146120 14 1 -0.000002161 0.000007645 -0.000004707 15 1 0.000012741 0.000028380 0.000002800 16 1 0.000003224 0.000025860 0.000010182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228768 RMS 0.000061356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000127389 RMS 0.000016181 Search for a saddle point. Step number 12 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 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03484 0.00201 0.00641 0.00748 0.00876 Eigenvalues --- 0.00962 0.01080 0.01138 0.01166 0.01253 Eigenvalues --- 0.01340 0.01358 0.01520 0.01613 0.01691 Eigenvalues --- 0.01937 0.02172 0.02338 0.02640 0.03091 Eigenvalues --- 0.04135 0.05020 0.05270 0.05943 0.06399 Eigenvalues --- 0.06469 0.07576 0.09163 0.20751 0.23845 Eigenvalues --- 0.24320 0.27175 0.27839 0.28993 0.30621 Eigenvalues --- 0.31183 0.32099 0.33247 0.34614 0.38762 Eigenvalues --- 0.39125 0.39966 Eigenvectors required to have negative eigenvalues: R17 R4 R19 R12 D14 1 -0.31987 0.28855 -0.25050 0.24431 -0.16608 D90 R21 R6 R22 R20 1 -0.16390 -0.14214 0.14043 -0.13944 -0.12950 RFO step: Lambda0=1.982534726D-07 Lambda=-6.45141092D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032398 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62509 -0.00002 0.00000 0.00026 0.00026 2.62535 R2 2.03323 0.00002 0.00000 0.00022 0.00022 2.03345 R3 2.02996 0.00000 0.00000 0.00010 0.00010 2.03006 R4 3.81913 0.00002 0.00000 -0.00107 -0.00107 3.81806 R5 4.64462 0.00000 0.00000 -0.00098 -0.00098 4.64365 R6 4.52092 0.00001 0.00000 -0.00107 -0.00107 4.51985 R7 2.62561 -0.00002 0.00000 -0.00032 -0.00032 2.62529 R8 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R9 5.44060 -0.00003 0.00000 -0.00007 -0.00007 5.44053 R10 5.05895 0.00000 0.00000 0.00009 0.00009 5.05904 R11 5.24848 0.00000 0.00000 0.00005 0.00005 5.24854 R12 4.64464 0.00002 0.00000 -0.00232 -0.00232 4.64232 R13 5.24863 -0.00003 0.00000 0.00044 0.00044 5.24907 R14 4.52013 0.00003 0.00000 0.00116 0.00116 4.52129 R15 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R16 2.03022 -0.00004 0.00000 -0.00027 -0.00027 2.02995 R17 3.81754 -0.00003 0.00000 0.00008 0.00008 3.81762 R18 5.05804 0.00001 0.00000 -0.00037 -0.00037 5.05768 R19 4.64353 -0.00001 0.00000 -0.00040 -0.00040 4.64313 R20 4.52048 -0.00001 0.00000 0.00002 0.00002 4.52050 R21 4.64253 -0.00001 0.00000 -0.00064 -0.00064 4.64189 R22 4.52178 -0.00004 0.00000 -0.00108 -0.00108 4.52070 R23 5.24816 0.00000 0.00000 -0.00163 -0.00163 5.24653 R24 2.62544 0.00005 0.00000 -0.00001 -0.00001 2.62543 R25 2.03319 0.00006 0.00000 0.00019 0.00019 2.03338 R26 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R27 2.62549 -0.00013 0.00000 -0.00042 -0.00042 2.62507 R28 2.03308 0.00000 0.00000 -0.00001 -0.00001 2.03307 R29 2.03340 -0.00002 0.00000 -0.00009 -0.00009 2.03331 R30 2.02996 0.00001 0.00000 -0.00002 -0.00002 2.02994 A1 2.07687 0.00002 0.00000 0.00050 0.00050 2.07737 A2 2.07540 -0.00001 0.00000 -0.00113 -0.00113 2.07427 A3 2.22204 -0.00001 0.00000 0.00050 0.00051 2.22255 A4 1.98644 0.00000 0.00000 0.00021 0.00021 1.98665 A5 1.52056 -0.00001 0.00000 -0.00094 -0.00094 1.51963 A6 1.49275 -0.00001 0.00000 -0.00080 -0.00080 1.49195 A7 1.43442 0.00001 0.00000 0.00126 0.00126 1.43569 A8 2.13992 0.00001 0.00000 0.00137 0.00137 2.14128 A9 0.76063 0.00000 0.00000 0.00019 0.00019 0.76082 A10 2.10318 0.00001 0.00000 -0.00027 -0.00027 2.10291 A11 2.06283 0.00000 0.00000 0.00013 0.00013 2.06296 A12 1.17961 -0.00001 0.00000 -0.00043 -0.00043 1.17918 A13 2.06280 -0.00001 0.00000 -0.00002 -0.00002 2.06277 A14 1.67930 -0.00001 0.00000 -0.00019 -0.00019 1.67912 A15 1.86662 -0.00001 0.00000 -0.00015 -0.00015 1.86647 A16 2.13723 0.00000 0.00000 0.00005 0.00005 2.13728 A17 1.90964 0.00001 0.00000 0.00014 0.00014 1.90978 A18 1.51527 0.00000 0.00000 0.00015 0.00015 1.51542 A19 0.77040 -0.00002 0.00000 -0.00007 -0.00007 0.77033 A20 1.28200 -0.00001 0.00000 -0.00078 -0.00078 1.28123 A21 2.07702 0.00000 0.00000 0.00015 0.00015 2.07716 A22 2.07462 -0.00001 0.00000 0.00020 0.00020 2.07482 A23 1.77743 0.00000 0.00000 0.00012 0.00012 1.77756 A24 2.22200 0.00001 0.00000 0.00026 0.00026 2.22225 A25 1.57918 -0.00001 0.00000 -0.00012 -0.00012 1.57906 A26 1.98645 0.00001 0.00000 0.00014 0.00014 1.98659 A27 2.28751 0.00002 0.00000 -0.00036 -0.00036 2.28715 A28 1.51967 -0.00001 0.00000 -0.00075 -0.00075 1.51891 A29 1.49287 0.00001 0.00000 -0.00016 -0.00016 1.49271 A30 1.43659 0.00001 0.00000 -0.00037 -0.00037 1.43622 A31 2.14181 0.00001 0.00000 -0.00056 -0.00056 2.14125 A32 0.85154 0.00003 0.00000 0.00029 0.00029 0.85183 A33 0.85944 0.00000 0.00000 -0.00005 -0.00005 0.85940 A34 0.76076 0.00001 0.00000 0.00005 0.00005 0.76081 A35 0.76078 0.00000 0.00000 0.00013 0.00013 0.76091 A36 2.22243 0.00000 0.00000 -0.00012 -0.00012 2.22231 A37 1.52017 -0.00002 0.00000 -0.00067 -0.00067 1.51950 A38 1.43583 0.00001 0.00000 0.00015 0.00015 1.43599 A39 1.49354 0.00000 0.00000 -0.00012 -0.00012 1.49342 A40 2.14096 0.00001 0.00000 0.00010 0.00010 2.14106 A41 2.07648 0.00003 0.00000 0.00070 0.00070 2.07718 A42 2.07497 -0.00002 0.00000 -0.00031 -0.00031 2.07466 A43 1.98654 -0.00001 0.00000 -0.00008 -0.00008 1.98647 A44 0.77043 0.00000 0.00000 -0.00023 -0.00023 0.77020 A45 0.77041 -0.00001 0.00000 0.00006 0.00006 0.77048 A46 1.17885 -0.00001 0.00000 0.00006 0.00006 1.17891 A47 2.13806 -0.00001 0.00000 -0.00005 -0.00005 2.13800 A48 1.03768 -0.00001 0.00000 -0.00037 -0.00037 1.03731 A49 0.95651 -0.00001 0.00000 -0.00029 -0.00029 0.95622 A50 1.86634 -0.00001 0.00000 -0.00022 -0.00022 1.86612 A51 1.51590 -0.00001 0.00000 0.00004 0.00004 1.51594 A52 1.67970 0.00001 0.00000 0.00002 0.00002 1.67972 A53 1.90957 0.00000 0.00000 -0.00008 -0.00008 1.90949 A54 1.86626 0.00001 0.00000 0.00013 0.00013 1.86639 A55 1.51516 0.00001 0.00000 -0.00013 -0.00013 1.51503 A56 2.10343 0.00000 0.00000 0.00001 0.00001 2.10344 A57 2.06265 0.00000 0.00000 -0.00001 -0.00001 2.06265 A58 2.06274 0.00000 0.00000 0.00004 0.00004 2.06278 A59 1.77777 0.00001 0.00000 0.00003 0.00003 1.77780 A60 0.85140 0.00000 0.00000 0.00039 0.00039 0.85178 A61 0.85938 -0.00001 0.00000 -0.00032 -0.00032 0.85906 A62 2.28768 -0.00001 0.00000 0.00001 0.00001 2.28769 A63 0.76064 0.00000 0.00000 0.00025 0.00024 0.76089 A64 2.22222 0.00001 0.00000 0.00041 0.00041 2.22263 A65 1.52052 -0.00001 0.00000 -0.00023 -0.00023 1.52029 A66 1.43494 -0.00001 0.00000 -0.00016 -0.00016 1.43478 A67 1.49257 0.00000 0.00000 0.00030 0.00030 1.49287 A68 2.14049 -0.00001 0.00000 -0.00018 -0.00018 2.14031 A69 2.07695 0.00000 0.00000 -0.00015 -0.00015 2.07680 A70 2.07492 0.00001 0.00000 0.00003 0.00003 2.07495 A71 1.98649 0.00000 0.00000 0.00013 0.00013 1.98662 D1 3.10279 -0.00002 0.00000 -0.00101 -0.00101 3.10178 D2 0.31563 -0.00002 0.00000 -0.00048 -0.00048 0.31515 D3 2.33929 -0.00002 0.00000 -0.00061 -0.00061 2.33867 D4 -0.62425 -0.00001 0.00000 -0.00172 -0.00172 -0.62596 D5 2.87178 -0.00001 0.00000 -0.00119 -0.00119 2.87059 D6 -1.38775 -0.00002 0.00000 -0.00132 -0.00132 -1.38907 D7 1.17418 -0.00002 0.00000 -0.00053 -0.00053 1.17366 D8 -1.61298 -0.00001 0.00000 0.00001 0.00001 -1.61297 D9 0.41068 -0.00002 0.00000 -0.00013 -0.00013 0.41055 D10 1.38597 0.00002 0.00000 0.00108 0.00108 1.38705 D11 -2.31221 0.00003 0.00000 0.00053 0.00053 -2.31168 D12 -0.85764 0.00002 0.00000 0.00003 0.00003 -0.85761 D13 -0.55922 0.00003 0.00000 0.00041 0.00041 -0.55882 D14 -3.10317 -0.00001 0.00000 0.00079 0.00079 -3.10238 D15 0.62502 0.00000 0.00000 -0.00015 -0.00015 0.62487 D16 -1.19574 0.00000 0.00000 0.00041 0.00041 -1.19533 D17 -1.17583 -0.00001 0.00000 0.00001 0.00001 -1.17582 D18 -1.61684 0.00000 0.00000 0.00053 0.00053 -1.61631 D19 -0.31600 -0.00001 0.00000 0.00029 0.00029 -0.31571 D20 -2.87100 0.00000 0.00000 -0.00065 -0.00065 -2.87166 D21 1.59143 0.00000 0.00000 -0.00009 -0.00009 1.59133 D22 1.61134 -0.00001 0.00000 -0.00049 -0.00049 1.61085 D23 1.17032 0.00000 0.00000 0.00003 0.00003 1.17036 D24 -2.33989 -0.00001 0.00000 0.00025 0.00025 -2.33964 D25 1.38830 0.00000 0.00000 -0.00070 -0.00070 1.38761 D26 -0.43246 0.00000 0.00000 -0.00013 -0.00013 -0.43259 D27 -0.41254 -0.00001 0.00000 -0.00053 -0.00053 -0.41308 D28 -0.85356 0.00000 0.00000 -0.00001 -0.00001 -0.85357 D29 -1.98448 -0.00001 0.00000 0.00021 0.00021 -1.98427 D30 1.74371 0.00000 0.00000 -0.00074 -0.00074 1.74297 D31 -0.07705 0.00000 0.00000 -0.00017 -0.00017 -0.07722 D32 -0.05714 -0.00001 0.00000 -0.00057 -0.00057 -0.05771 D33 -0.49815 0.00000 0.00000 -0.00005 -0.00005 -0.49820 D34 0.49838 0.00001 0.00000 0.00058 0.00058 0.49896 D35 1.94224 0.00001 0.00000 0.00024 0.00024 1.94248 D36 -3.14146 0.00000 0.00000 0.00036 0.00036 -3.14110 D37 1.22127 0.00000 0.00000 0.00032 0.00032 1.22159 D38 2.41962 0.00001 0.00000 0.00050 0.00050 2.42012 D39 -2.41970 0.00000 0.00000 0.00016 0.00016 -2.41955 D40 -1.22022 -0.00001 0.00000 0.00027 0.00027 -1.21994 D41 -3.14067 0.00000 0.00000 0.00024 0.00024 -3.14043 D42 1.69652 0.00002 0.00000 0.00038 0.00038 1.69690 D43 3.14038 0.00002 0.00000 0.00004 0.00004 3.14042 D44 -1.94332 0.00001 0.00000 0.00016 0.00016 -1.94317 D45 2.41941 0.00002 0.00000 0.00012 0.00012 2.41953 D46 -2.70504 -0.00001 0.00000 -0.00014 -0.00014 -2.70518 D47 -1.67679 -0.00001 0.00000 0.00019 0.00019 -1.67661 D48 -2.15428 -0.00001 0.00000 0.00024 0.00024 -2.15404 D49 1.43427 0.00000 0.00000 -0.00007 -0.00007 1.43420 D50 2.46252 0.00000 0.00000 0.00025 0.00025 2.46277 D51 1.98503 0.00000 0.00000 0.00031 0.00031 1.98534 D52 -0.90387 -0.00001 0.00000 0.00012 0.00012 -0.90375 D53 -0.63867 -0.00001 0.00000 -0.00087 -0.00087 -0.63954 D54 -1.18433 -0.00001 0.00000 -0.00104 -0.00104 -1.18537 D55 -1.64595 0.00000 0.00000 -0.00122 -0.00122 -1.64717 D56 -1.11854 -0.00002 0.00000 -0.00106 -0.00106 -1.11960 D57 3.09584 -0.00001 0.00000 -0.00105 -0.00104 3.09479 D58 3.00869 0.00000 0.00000 0.00036 0.00036 3.00905 D59 2.15642 -0.00001 0.00000 0.00024 0.00024 2.15665 D60 -1.98279 -0.00001 0.00000 0.00027 0.00027 -1.98252 D61 -2.72563 0.00000 0.00000 -0.00017 -0.00017 -2.72580 D62 2.70527 -0.00001 0.00000 -0.00029 -0.00029 2.70498 D63 -1.43393 0.00000 0.00000 -0.00026 -0.00026 -1.43419 D64 2.52924 0.00001 0.00000 -0.00012 -0.00012 2.52912 D65 1.67696 -0.00001 0.00000 -0.00025 -0.00025 1.67672 D66 -2.46224 0.00000 0.00000 -0.00021 -0.00021 -2.46245 D67 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 D68 -0.41227 0.00001 0.00000 -0.00012 -0.00012 -0.41239 D69 -0.05693 0.00001 0.00000 -0.00008 -0.00008 -0.05702 D70 -1.17509 0.00000 0.00000 -0.00031 -0.00031 -1.17540 D71 1.61207 0.00000 0.00000 -0.00016 -0.00016 1.61191 D72 -2.34022 0.00001 0.00000 0.00029 0.00029 -2.33992 D73 -1.98488 0.00001 0.00000 0.00034 0.00034 -1.98455 D74 -3.10304 -0.00001 0.00000 0.00010 0.00010 -3.10293 D75 -0.31588 0.00000 0.00000 0.00026 0.00026 -0.31562 D76 1.38811 0.00001 0.00000 -0.00027 -0.00027 1.38785 D77 1.74345 0.00001 0.00000 -0.00022 -0.00023 1.74322 D78 0.62530 0.00000 0.00000 -0.00046 -0.00046 0.62484 D79 -2.87074 0.00000 0.00000 -0.00030 -0.00030 -2.87104 D80 0.43083 0.00000 0.00000 -0.00004 -0.00005 0.43078 D81 0.41013 0.00001 0.00000 0.00010 0.00010 0.41022 D82 2.33892 0.00000 0.00000 -0.00006 -0.00006 2.33886 D83 -1.38874 0.00001 0.00000 0.00000 0.00000 -1.38875 D84 0.07490 0.00001 0.00000 -0.00005 -0.00005 0.07486 D85 0.05421 0.00002 0.00000 0.00009 0.00009 0.05430 D86 1.98299 0.00000 0.00000 -0.00006 -0.00006 1.98293 D87 -1.74467 0.00001 0.00000 -0.00001 -0.00001 -1.74467 D88 1.19393 0.00000 0.00000 0.00016 0.00016 1.19409 D89 1.17323 0.00000 0.00000 0.00030 0.00030 1.17354 D90 3.10202 -0.00001 0.00000 0.00015 0.00015 3.10217 D91 -0.62564 0.00000 0.00000 0.00020 0.00020 -0.62544 D92 -1.59321 0.00000 0.00000 0.00002 0.00002 -1.59319 D93 -1.61390 0.00000 0.00000 0.00016 0.00016 -1.61375 D94 0.31488 -0.00001 0.00000 0.00000 0.00000 0.31488 D95 2.87041 0.00000 0.00000 0.00006 0.00006 2.87046 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002029 0.001800 NO RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-2.234567D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.802243 2.148852 -0.535308 2 6 0 -4.080078 3.068223 0.215241 3 1 0 -5.806915 2.392718 -0.833732 4 1 0 -4.278624 1.529295 -1.239590 5 6 0 -2.798117 2.765755 0.656929 6 1 0 -4.621189 3.848214 0.721466 7 1 0 -2.274256 3.480446 1.267296 8 1 0 -2.155650 2.181963 0.024205 9 6 0 -3.159041 1.314369 2.015021 10 6 0 -3.880614 0.394591 1.264325 11 1 0 -2.154870 1.070240 2.314790 12 1 0 -3.682944 1.934853 2.718248 13 6 0 -5.162385 0.695910 0.821670 14 1 0 -3.338807 -0.385632 0.759187 15 1 0 -5.684927 -0.019578 0.211124 16 1 0 -5.805985 1.279052 1.453828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389276 0.000000 3 H 1.076054 2.130403 0.000000 4 H 1.074263 2.127029 1.801636 0.000000 5 C 2.412161 1.389244 3.378475 2.705091 0.000000 6 H 2.121342 1.075849 2.437838 3.056219 2.121196 7 H 3.378349 2.130197 4.251722 3.756189 1.075993 8 H 2.705292 2.127293 3.756621 2.555419 1.074205 9 C 3.146531 2.676475 4.036022 3.448500 2.020199 10 C 2.676848 2.879005 3.479224 2.777690 2.676407 11 H 4.036713 3.479435 4.999957 4.165895 2.457040 12 H 3.447355 2.776200 4.163827 4.022909 2.392145 13 C 2.020429 2.677128 2.456610 2.392563 3.146612 14 H 3.200152 3.574139 4.043288 2.923236 3.199069 15 H 2.457312 3.479953 2.631688 2.545834 4.036149 16 H 2.391801 2.777406 2.544246 3.106438 3.448566 6 7 8 9 10 6 H 0.000000 7 H 2.437473 0.000000 8 H 3.056378 1.801499 0.000000 9 C 3.198676 2.456384 2.392250 0.000000 10 C 3.573606 3.478921 2.776346 1.389318 0.000000 11 H 4.042098 2.630702 2.546117 1.076020 2.130298 12 H 2.920341 2.545294 3.106696 1.074245 2.127292 13 C 3.199993 4.036522 3.447428 2.412461 1.389128 14 H 4.423955 4.042029 2.921062 2.121188 1.075856 15 H 4.043736 4.999834 4.163834 3.378396 2.129863 16 H 2.922446 4.165817 4.022936 2.706011 2.127261 11 12 13 14 15 11 H 0.000000 12 H 1.801484 0.000000 13 C 3.378562 2.705686 0.000000 14 H 2.437451 3.056305 2.121102 0.000000 15 H 4.251401 3.756781 1.075983 2.436933 0.000000 16 H 3.757060 2.556586 1.074197 3.056250 1.801502 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 0.976349 1.206802 -0.256304 2 6 0 1.412549 0.000716 0.277715 3 1 0 1.298744 2.126642 0.199599 4 1 0 0.822994 1.278657 -1.317134 5 6 0 0.977635 -1.205359 -0.257291 6 1 0 1.804029 0.000405 1.279810 7 1 0 1.301547 -2.125079 0.197634 8 1 0 0.823216 -1.276762 -1.317938 9 6 0 -0.975963 -1.206804 0.257156 10 6 0 -1.412417 -0.001034 -0.277475 11 1 0 -1.299289 -2.126827 -0.197638 12 1 0 -0.821285 -1.278138 1.317811 13 6 0 -0.977988 1.205656 0.256236 14 1 0 -1.804621 -0.001779 -1.279294 15 1 0 -1.302444 2.124573 -0.199900 16 1 0 -0.823884 1.278446 1.316826 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908491 4.0340620 2.4717888 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7652835474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322257 A.U. after 10 cycles Convg = 0.3918D-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 0.000007780 0.000038371 -0.000068900 2 6 -0.000098502 -0.000028348 0.000010067 3 1 0.000067473 0.000025896 -0.000013720 4 1 -0.000045469 -0.000039518 0.000015638 5 6 0.000037607 0.000005319 0.000099566 6 1 -0.000004775 0.000000501 -0.000001703 7 1 0.000008557 0.000024193 -0.000036278 8 1 0.000018809 -0.000004701 -0.000020239 9 6 -0.000029107 0.000008691 -0.000021416 10 6 0.000132830 -0.000053765 0.000045196 11 1 -0.000021395 -0.000008287 -0.000015044 12 1 0.000005119 -0.000000770 0.000005308 13 6 -0.000038048 0.000007089 -0.000008311 14 1 0.000000108 0.000004456 -0.000010464 15 1 -0.000025832 0.000011508 -0.000006373 16 1 -0.000015154 0.000009364 0.000026674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132830 RMS 0.000037817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066472 RMS 0.000010433 Search for a saddle point. Step number 13 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 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03394 0.00124 0.00650 0.00749 0.00890 Eigenvalues --- 0.00954 0.01078 0.01099 0.01197 0.01256 Eigenvalues --- 0.01338 0.01384 0.01513 0.01616 0.01746 Eigenvalues --- 0.02170 0.02192 0.02338 0.02731 0.03087 Eigenvalues --- 0.04161 0.05103 0.05290 0.05970 0.06401 Eigenvalues --- 0.06532 0.07587 0.09200 0.20800 0.23894 Eigenvalues --- 0.24342 0.27172 0.27854 0.28996 0.30704 Eigenvalues --- 0.31202 0.32101 0.33260 0.34637 0.38772 Eigenvalues --- 0.39125 0.40015 Eigenvectors required to have negative eigenvalues: R17 R4 R19 R12 R21 1 -0.31825 0.29738 -0.24378 0.24034 -0.16344 R22 D14 D90 R6 R5 1 -0.15737 -0.15643 -0.15245 0.13461 0.13449 RFO step: Lambda0=1.211500897D-08 Lambda=-5.10280491D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072616 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62535 -0.00001 0.00000 -0.00014 -0.00014 2.62521 R2 2.03345 -0.00005 0.00000 -0.00002 -0.00002 2.03342 R3 2.03006 0.00000 0.00000 -0.00005 -0.00004 2.03002 R4 3.81806 0.00001 0.00000 0.00159 0.00159 3.81965 R5 4.64365 0.00000 0.00000 0.00116 0.00116 4.64481 R6 4.51985 0.00002 0.00000 0.00172 0.00172 4.52157 R7 2.62529 0.00004 0.00000 0.00001 0.00001 2.62530 R8 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03305 R9 5.44053 0.00002 0.00000 0.00013 0.00013 5.44066 R10 5.05904 -0.00001 0.00000 0.00001 0.00001 5.05904 R11 5.24854 -0.00001 0.00000 -0.00130 -0.00130 5.24724 R12 4.64232 0.00000 0.00000 0.00236 0.00236 4.64468 R13 5.24907 0.00002 0.00000 -0.00307 -0.00308 5.24600 R14 4.52129 -0.00001 0.00000 -0.00023 -0.00023 4.52106 R15 2.03333 -0.00001 0.00000 -0.00001 -0.00001 2.03332 R16 2.02995 0.00002 0.00000 0.00003 0.00003 2.02998 R17 3.81762 -0.00001 0.00000 0.00148 0.00148 3.81910 R18 5.05768 0.00000 0.00000 0.00152 0.00152 5.05919 R19 4.64313 -0.00001 0.00000 0.00126 0.00126 4.64440 R20 4.52050 0.00000 0.00000 0.00094 0.00094 4.52144 R21 4.64189 0.00001 0.00000 0.00177 0.00177 4.64366 R22 4.52070 0.00001 0.00000 0.00121 0.00121 4.52191 R23 5.24653 0.00000 0.00000 0.00260 0.00260 5.24913 R24 2.62543 -0.00001 0.00000 -0.00006 -0.00006 2.62538 R25 2.03338 -0.00001 0.00000 -0.00007 -0.00007 2.03331 R26 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R27 2.62507 0.00007 0.00000 -0.00005 -0.00005 2.62502 R28 2.03307 0.00000 0.00000 0.00000 0.00000 2.03308 R29 2.03331 0.00001 0.00000 0.00001 0.00001 2.03332 R30 2.02994 0.00001 0.00000 -0.00001 -0.00001 2.02993 A1 2.07737 -0.00002 0.00000 0.00011 0.00011 2.07748 A2 2.07427 0.00001 0.00000 0.00047 0.00047 2.07473 A3 2.22255 0.00000 0.00000 -0.00072 -0.00072 2.22183 A4 1.98665 0.00001 0.00000 0.00001 0.00001 1.98666 A5 1.51963 0.00001 0.00000 -0.00006 -0.00006 1.51956 A6 1.49195 0.00001 0.00000 0.00132 0.00132 1.49327 A7 1.43569 -0.00001 0.00000 -0.00024 -0.00024 1.43545 A8 2.14128 -0.00001 0.00000 -0.00103 -0.00103 2.14025 A9 0.76082 0.00000 0.00000 -0.00023 -0.00023 0.76058 A10 2.10291 0.00000 0.00000 0.00019 0.00019 2.10310 A11 2.06296 0.00000 0.00000 -0.00008 -0.00008 2.06288 A12 1.17918 0.00001 0.00000 0.00000 0.00000 1.17918 A13 2.06277 0.00000 0.00000 0.00016 0.00016 2.06293 A14 1.67912 0.00000 0.00000 0.00052 0.00052 1.67964 A15 1.86647 0.00000 0.00000 0.00017 0.00016 1.86664 A16 2.13728 0.00001 0.00000 0.00017 0.00017 2.13745 A17 1.90978 0.00000 0.00000 -0.00052 -0.00052 1.90926 A18 1.51542 -0.00001 0.00000 -0.00057 -0.00057 1.51486 A19 0.77033 0.00001 0.00000 0.00007 0.00007 0.77040 A20 1.28123 0.00001 0.00000 0.00145 0.00145 1.28268 A21 2.07716 0.00000 0.00000 0.00000 0.00000 2.07716 A22 2.07482 0.00000 0.00000 -0.00006 -0.00006 2.07476 A23 1.77756 0.00000 0.00000 -0.00006 -0.00006 1.77750 A24 2.22225 0.00000 0.00000 -0.00023 -0.00023 2.22202 A25 1.57906 0.00000 0.00000 0.00050 0.00050 1.57956 A26 1.98659 0.00000 0.00000 -0.00001 -0.00001 1.98659 A27 2.28715 0.00001 0.00000 0.00003 0.00003 2.28718 A28 1.51891 0.00002 0.00000 0.00080 0.00080 1.51972 A29 1.49271 0.00001 0.00000 -0.00015 -0.00015 1.49256 A30 1.43622 0.00000 0.00000 -0.00045 -0.00045 1.43577 A31 2.14125 0.00000 0.00000 -0.00025 -0.00025 2.14100 A32 0.85183 -0.00001 0.00000 -0.00030 -0.00030 0.85153 A33 0.85940 0.00000 0.00000 -0.00028 -0.00028 0.85912 A34 0.76081 0.00000 0.00000 -0.00017 -0.00017 0.76064 A35 0.76091 0.00000 0.00000 -0.00026 -0.00026 0.76065 A36 2.22231 0.00000 0.00000 -0.00009 -0.00009 2.22222 A37 1.51950 0.00000 0.00000 0.00057 0.00057 1.52007 A38 1.43599 0.00000 0.00000 -0.00054 -0.00053 1.43545 A39 1.49342 0.00000 0.00000 -0.00042 -0.00042 1.49300 A40 2.14106 0.00000 0.00000 -0.00043 -0.00043 2.14063 A41 2.07718 -0.00001 0.00000 -0.00004 -0.00004 2.07714 A42 2.07466 0.00001 0.00000 -0.00006 -0.00006 2.07460 A43 1.98647 0.00000 0.00000 0.00016 0.00016 1.98662 A44 0.77020 0.00000 0.00000 0.00027 0.00027 0.77048 A45 0.77048 0.00001 0.00000 -0.00020 -0.00020 0.77028 A46 1.17891 0.00000 0.00000 0.00041 0.00041 1.17932 A47 2.13800 0.00000 0.00000 -0.00039 -0.00039 2.13762 A48 1.03731 0.00001 0.00000 0.00016 0.00016 1.03747 A49 0.95622 0.00001 0.00000 0.00002 0.00002 0.95624 A50 1.86612 0.00000 0.00000 0.00031 0.00031 1.86643 A51 1.51594 0.00000 0.00000 -0.00110 -0.00110 1.51484 A52 1.67972 0.00000 0.00000 -0.00008 -0.00008 1.67964 A53 1.90949 0.00000 0.00000 0.00018 0.00018 1.90968 A54 1.86639 0.00000 0.00000 0.00022 0.00022 1.86661 A55 1.51503 0.00000 0.00000 0.00034 0.00034 1.51537 A56 2.10344 -0.00001 0.00000 0.00003 0.00002 2.10346 A57 2.06265 0.00000 0.00000 0.00008 0.00008 2.06272 A58 2.06278 0.00000 0.00000 -0.00006 -0.00006 2.06272 A59 1.77780 0.00000 0.00000 -0.00064 -0.00064 1.77716 A60 0.85178 -0.00001 0.00000 -0.00018 -0.00018 0.85160 A61 0.85906 0.00000 0.00000 0.00010 0.00010 0.85916 A62 2.28769 -0.00001 0.00000 -0.00008 -0.00008 2.28761 A63 0.76089 -0.00001 0.00000 -0.00022 -0.00022 0.76067 A64 2.22263 -0.00002 0.00000 -0.00091 -0.00091 2.22172 A65 1.52029 0.00000 0.00000 -0.00065 -0.00064 1.51965 A66 1.43478 0.00001 0.00000 0.00099 0.00099 1.43577 A67 1.49287 -0.00001 0.00000 0.00041 0.00041 1.49328 A68 2.14031 0.00000 0.00000 0.00037 0.00037 2.14068 A69 2.07680 0.00001 0.00000 0.00031 0.00031 2.07711 A70 2.07495 0.00000 0.00000 0.00001 0.00001 2.07496 A71 1.98662 0.00000 0.00000 0.00005 0.00005 1.98667 D1 3.10178 0.00001 0.00000 0.00155 0.00155 3.10333 D2 0.31515 0.00001 0.00000 0.00067 0.00067 0.31583 D3 2.33867 0.00002 0.00000 0.00088 0.00088 2.33955 D4 -0.62596 0.00002 0.00000 0.00262 0.00262 -0.62334 D5 2.87059 0.00001 0.00000 0.00175 0.00175 2.87234 D6 -1.38907 0.00002 0.00000 0.00195 0.00195 -1.38712 D7 1.17366 0.00002 0.00000 0.00216 0.00216 1.17582 D8 -1.61297 0.00001 0.00000 0.00128 0.00128 -1.61169 D9 0.41055 0.00002 0.00000 0.00149 0.00149 0.41204 D10 1.38705 -0.00002 0.00000 -0.00099 -0.00099 1.38606 D11 -2.31168 -0.00002 0.00000 0.00005 0.00005 -2.31163 D12 -0.85761 -0.00001 0.00000 -0.00012 -0.00012 -0.85773 D13 -0.55882 -0.00001 0.00000 0.00121 0.00121 -0.55761 D14 -3.10238 -0.00002 0.00000 -0.00016 -0.00016 -3.10253 D15 0.62487 0.00000 0.00000 -0.00002 -0.00002 0.62484 D16 -1.19533 0.00000 0.00000 0.00013 0.00013 -1.19520 D17 -1.17582 0.00000 0.00000 0.00087 0.00087 -1.17495 D18 -1.61631 -0.00001 0.00000 -0.00005 -0.00005 -1.61635 D19 -0.31571 -0.00001 0.00000 0.00067 0.00067 -0.31504 D20 -2.87166 0.00000 0.00000 0.00081 0.00081 -2.87085 D21 1.59133 0.00001 0.00000 0.00096 0.00096 1.59229 D22 1.61085 0.00001 0.00000 0.00170 0.00170 1.61255 D23 1.17036 0.00000 0.00000 0.00078 0.00078 1.17114 D24 -2.33964 -0.00001 0.00000 0.00089 0.00089 -2.33874 D25 1.38761 0.00000 0.00000 0.00103 0.00103 1.38864 D26 -0.43259 0.00001 0.00000 0.00118 0.00118 -0.43141 D27 -0.41308 0.00001 0.00000 0.00192 0.00192 -0.41115 D28 -0.85357 0.00000 0.00000 0.00101 0.00101 -0.85256 D29 -1.98427 0.00000 0.00000 0.00120 0.00120 -1.98308 D30 1.74297 0.00001 0.00000 0.00133 0.00133 1.74430 D31 -0.07722 0.00001 0.00000 0.00148 0.00148 -0.07574 D32 -0.05771 0.00002 0.00000 0.00222 0.00222 -0.05549 D33 -0.49820 0.00001 0.00000 0.00131 0.00131 -0.49690 D34 0.49896 -0.00001 0.00000 -0.00018 -0.00018 0.49878 D35 1.94248 0.00000 0.00000 -0.00022 -0.00022 1.94226 D36 -3.14110 0.00000 0.00000 -0.00116 -0.00116 3.14092 D37 1.22159 -0.00001 0.00000 -0.00155 -0.00155 1.22004 D38 2.42012 0.00000 0.00000 -0.00032 -0.00032 2.41980 D39 -2.41955 0.00000 0.00000 -0.00035 -0.00035 -2.41990 D40 -1.21994 0.00000 0.00000 -0.00130 -0.00130 -1.22124 D41 -3.14043 0.00000 0.00000 -0.00169 -0.00169 3.14107 D42 1.69690 0.00000 0.00000 0.00137 0.00137 1.69827 D43 3.14042 0.00000 0.00000 0.00134 0.00134 -3.14143 D44 -1.94317 0.00000 0.00000 0.00039 0.00039 -1.94277 D45 2.41953 -0.00001 0.00000 0.00001 0.00001 2.41954 D46 -2.70518 0.00000 0.00000 0.00088 0.00088 -2.70429 D47 -1.67661 0.00000 0.00000 0.00061 0.00061 -1.67600 D48 -2.15404 -0.00001 0.00000 -0.00159 -0.00159 -2.15563 D49 1.43420 0.00000 0.00000 0.00063 0.00063 1.43483 D50 2.46277 0.00000 0.00000 0.00036 0.00036 2.46313 D51 1.98534 -0.00001 0.00000 -0.00184 -0.00184 1.98349 D52 -0.90375 0.00001 0.00000 0.00101 0.00101 -0.90274 D53 -0.63954 0.00001 0.00000 0.00060 0.00059 -0.63895 D54 -1.18537 0.00001 0.00000 0.00067 0.00067 -1.18470 D55 -1.64717 0.00001 0.00000 0.00094 0.00094 -1.64622 D56 -1.11960 0.00002 0.00000 -0.00048 -0.00048 -1.12008 D57 3.09479 0.00001 0.00000 -0.00024 -0.00024 3.09455 D58 3.00905 -0.00001 0.00000 -0.00021 -0.00021 3.00885 D59 2.15665 0.00000 0.00000 -0.00162 -0.00162 2.15503 D60 -1.98252 0.00000 0.00000 -0.00166 -0.00166 -1.98418 D61 -2.72580 0.00000 0.00000 0.00148 0.00148 -2.72432 D62 2.70498 0.00000 0.00000 0.00007 0.00007 2.70505 D63 -1.43419 0.00000 0.00000 0.00003 0.00003 -1.43416 D64 2.52912 -0.00001 0.00000 0.00143 0.00143 2.53055 D65 1.67672 0.00000 0.00000 0.00002 0.00002 1.67674 D66 -2.46245 0.00000 0.00000 -0.00002 -0.00002 -2.46247 D67 2.03002 0.00001 0.00000 -0.00108 -0.00108 2.02894 D68 -0.41239 -0.00001 0.00000 0.00123 0.00123 -0.41116 D69 -0.05702 -0.00001 0.00000 0.00204 0.00204 -0.05498 D70 -1.17540 0.00000 0.00000 0.00080 0.00080 -1.17460 D71 1.61191 0.00000 0.00000 0.00093 0.00093 1.61284 D72 -2.33992 -0.00001 0.00000 0.00047 0.00048 -2.33945 D73 -1.98455 -0.00001 0.00000 0.00128 0.00128 -1.98326 D74 -3.10293 0.00000 0.00000 0.00005 0.00005 -3.10289 D75 -0.31562 0.00000 0.00000 0.00017 0.00017 -0.31545 D76 1.38785 0.00000 0.00000 0.00033 0.00033 1.38817 D77 1.74322 0.00000 0.00000 0.00113 0.00113 1.74436 D78 0.62484 0.00001 0.00000 -0.00010 -0.00010 0.62474 D79 -2.87104 0.00000 0.00000 0.00003 0.00003 -2.87101 D80 0.43078 0.00001 0.00000 0.00116 0.00116 0.43194 D81 0.41022 0.00000 0.00000 0.00212 0.00212 0.41235 D82 2.33886 0.00000 0.00000 0.00065 0.00065 2.33951 D83 -1.38875 0.00000 0.00000 0.00134 0.00134 -1.38741 D84 0.07486 0.00000 0.00000 0.00152 0.00152 0.07637 D85 0.05430 0.00000 0.00000 0.00248 0.00248 0.05678 D86 1.98293 0.00000 0.00000 0.00101 0.00101 1.98394 D87 -1.74467 0.00000 0.00000 0.00170 0.00170 -1.74297 D88 1.19409 0.00000 0.00000 0.00117 0.00117 1.19526 D89 1.17354 0.00000 0.00000 0.00213 0.00213 1.17567 D90 3.10217 0.00000 0.00000 0.00066 0.00066 3.10283 D91 -0.62544 0.00000 0.00000 0.00135 0.00135 -0.62409 D92 -1.59319 0.00001 0.00000 0.00101 0.00101 -1.59218 D93 -1.61375 0.00000 0.00000 0.00198 0.00198 -1.61177 D94 0.31488 0.00000 0.00000 0.00051 0.00051 0.31539 D95 2.87046 0.00000 0.00000 0.00120 0.00120 2.87166 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003768 0.001800 NO RMS Displacement 0.000726 0.001200 YES Predicted change in Energy=-2.490824D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.801714 2.148708 -0.535898 2 6 0 -4.080374 3.068155 0.215211 3 1 0 -5.805962 2.392542 -0.835726 4 1 0 -4.277618 1.527917 -1.238703 5 6 0 -2.798300 2.766567 0.657182 6 1 0 -4.622119 3.848003 0.720965 7 1 0 -2.275168 3.481508 1.267867 8 1 0 -2.155203 2.183523 0.024380 9 6 0 -3.158687 1.313621 2.014914 10 6 0 -3.880823 0.394395 1.264136 11 1 0 -2.154388 1.069172 2.313852 12 1 0 -3.682148 1.933796 2.718744 13 6 0 -5.162808 0.696101 0.822439 14 1 0 -3.339508 -0.385700 0.758272 15 1 0 -5.686295 -0.019042 0.212288 16 1 0 -5.805529 1.280005 1.454776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389201 0.000000 3 H 1.076042 2.130393 0.000000 4 H 1.074240 2.127229 1.801610 0.000000 5 C 2.412231 1.389247 3.378565 2.704998 0.000000 6 H 2.121218 1.075843 2.437855 3.056432 2.121294 7 H 3.378367 2.130191 4.251760 3.756224 1.075985 8 H 2.705392 2.127269 3.756530 2.555356 1.074222 9 C 3.146990 2.677092 4.037113 3.447311 2.020982 10 C 2.676897 2.879072 3.479680 2.776062 2.677210 11 H 4.036683 3.479892 5.000514 4.164037 2.457708 12 H 3.448523 2.777235 4.165969 4.022525 2.392642 13 C 2.021271 2.677131 2.457859 2.392443 3.147227 14 H 3.199398 3.573921 4.042630 2.920598 3.199987 15 H 2.457926 3.479910 2.632183 2.546139 4.037086 16 H 2.392712 2.776717 2.546397 3.106573 3.448108 6 7 8 9 10 6 H 0.000000 7 H 2.437540 0.000000 8 H 3.056370 1.801504 0.000000 9 C 3.199848 2.457319 2.392893 0.000000 10 C 3.573788 3.479714 2.777722 1.389289 0.000000 11 H 4.043375 2.632116 2.546264 1.075982 2.130213 12 H 2.922132 2.545594 3.107012 1.074246 2.127231 13 C 3.199551 4.036752 3.448915 2.412432 1.389103 14 H 4.423881 4.043242 2.922685 2.121211 1.075858 15 H 4.042927 5.000388 4.165959 3.378498 2.130033 16 H 2.921224 4.164733 4.023339 2.705671 2.127238 11 12 13 14 15 11 H 0.000000 12 H 1.801544 0.000000 13 C 3.378474 2.705590 0.000000 14 H 2.437415 3.056291 2.121046 0.000000 15 H 4.251488 3.756661 1.075988 2.437200 0.000000 16 H 3.756767 2.556131 1.074190 3.056297 1.801532 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 -0.975666 -1.207416 -0.257021 2 6 0 -1.412490 -0.002060 0.277938 3 1 0 -1.298020 -2.127860 0.197660 4 1 0 -0.820556 -1.278328 -1.317635 5 6 0 -0.979163 1.204813 -0.256565 6 1 0 -1.803973 -0.002858 1.280026 7 1 0 -1.303763 2.123895 0.199140 8 1 0 -0.825600 1.277023 -1.317298 9 6 0 0.975615 1.207617 0.256468 10 6 0 1.412450 0.001820 -0.277718 11 1 0 1.298043 2.127507 -0.199140 12 1 0 0.821531 1.279407 1.317180 13 6 0 0.979157 -1.204813 0.256980 14 1 0 1.804106 0.002144 -1.279753 15 1 0 1.304217 -2.123976 -0.198240 16 1 0 0.824603 -1.276722 1.317559 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906324 4.0325219 2.4712644 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7481387011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322325 A.U. after 13 cycles Convg = 0.4227D-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 -0.000009658 0.000005964 0.000000528 2 6 -0.000062015 -0.000015373 -0.000066378 3 1 0.000042256 -0.000005296 0.000034020 4 1 -0.000011508 0.000029901 -0.000023180 5 6 0.000004257 -0.000072680 0.000124811 6 1 0.000002031 0.000006565 -0.000002938 7 1 0.000003488 0.000012650 -0.000016467 8 1 0.000004420 -0.000020419 0.000003305 9 6 -0.000027214 0.000080203 -0.000063785 10 6 0.000071957 -0.000055163 0.000010611 11 1 0.000001586 0.000001887 -0.000003545 12 1 0.000015028 0.000006016 0.000001991 13 6 -0.000014318 0.000002658 -0.000012103 14 1 -0.000000111 -0.000004161 0.000004464 15 1 -0.000001722 0.000016909 -0.000011479 16 1 -0.000018478 0.000010338 0.000020146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124811 RMS 0.000034311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036912 RMS 0.000007980 Search for a saddle point. Step number 14 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 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03549 0.00266 0.00576 0.00740 0.00831 Eigenvalues --- 0.00909 0.01081 0.01160 0.01197 0.01274 Eigenvalues --- 0.01314 0.01383 0.01507 0.01617 0.01812 Eigenvalues --- 0.02154 0.02232 0.02346 0.02755 0.03085 Eigenvalues --- 0.04155 0.05082 0.05294 0.05970 0.06403 Eigenvalues --- 0.06576 0.07601 0.09214 0.20820 0.23916 Eigenvalues --- 0.24344 0.27180 0.27865 0.28996 0.30734 Eigenvalues --- 0.31207 0.32100 0.33264 0.34639 0.38776 Eigenvalues --- 0.39125 0.40034 Eigenvectors required to have negative eigenvalues: R17 R4 R12 R19 R21 1 -0.31723 0.30650 0.25013 -0.22654 -0.18013 R22 R5 R6 D14 R24 1 -0.16805 0.16461 0.14485 -0.14173 0.12829 RFO step: Lambda0=4.005945654D-08 Lambda=-3.47995278D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032844 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62521 -0.00003 0.00000 0.00013 0.00013 2.62533 R2 2.03342 -0.00004 0.00000 -0.00017 -0.00017 2.03326 R3 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R4 3.81965 0.00000 0.00000 -0.00148 -0.00148 3.81817 R5 4.64481 0.00000 0.00000 -0.00129 -0.00129 4.64352 R6 4.52157 0.00001 0.00000 -0.00092 -0.00092 4.52065 R7 2.62530 0.00004 0.00000 0.00001 0.00001 2.62530 R8 2.03305 0.00000 0.00000 0.00002 0.00002 2.03306 R9 5.44066 0.00001 0.00000 -0.00006 -0.00006 5.44060 R10 5.05904 -0.00001 0.00000 -0.00067 -0.00067 5.05837 R11 5.24724 0.00000 0.00000 0.00006 0.00006 5.24730 R12 4.64468 -0.00002 0.00000 -0.00160 -0.00160 4.64308 R13 5.24600 0.00002 0.00000 0.00160 0.00160 5.24760 R14 4.52106 0.00001 0.00000 -0.00024 -0.00024 4.52083 R15 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R16 2.02998 0.00002 0.00000 0.00000 0.00000 2.02998 R17 3.81910 -0.00002 0.00000 -0.00086 -0.00086 3.81825 R18 5.05919 -0.00001 0.00000 -0.00067 -0.00067 5.05853 R19 4.64440 -0.00002 0.00000 -0.00097 -0.00097 4.64342 R20 4.52144 -0.00002 0.00000 -0.00087 -0.00087 4.52056 R21 4.64366 -0.00001 0.00000 -0.00022 -0.00022 4.64344 R22 4.52191 -0.00001 0.00000 -0.00131 -0.00131 4.52060 R23 5.24913 -0.00001 0.00000 -0.00176 -0.00176 5.24737 R24 2.62538 0.00001 0.00000 -0.00006 -0.00006 2.62532 R25 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R26 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R27 2.62502 0.00003 0.00000 0.00039 0.00039 2.62541 R28 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03305 R29 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R30 2.02993 0.00002 0.00000 0.00011 0.00011 2.03004 A1 2.07748 -0.00001 0.00000 -0.00039 -0.00039 2.07709 A2 2.07473 0.00000 0.00000 0.00006 0.00006 2.07479 A3 2.22183 0.00000 0.00000 0.00039 0.00039 2.22222 A4 1.98666 0.00001 0.00000 -0.00010 -0.00010 1.98656 A5 1.51956 0.00000 0.00000 0.00009 0.00009 1.51965 A6 1.49327 0.00000 0.00000 -0.00044 -0.00044 1.49283 A7 1.43545 0.00000 0.00000 0.00028 0.00028 1.43573 A8 2.14025 0.00001 0.00000 0.00070 0.00070 2.14095 A9 0.76058 0.00000 0.00000 0.00019 0.00019 0.76077 A10 2.10310 0.00000 0.00000 0.00006 0.00006 2.10316 A11 2.06288 0.00000 0.00000 0.00005 0.00005 2.06293 A12 1.17918 0.00001 0.00000 -0.00005 -0.00005 1.17913 A13 2.06293 0.00000 0.00000 -0.00018 -0.00018 2.06275 A14 1.67964 0.00000 0.00000 -0.00014 -0.00014 1.67950 A15 1.86664 0.00000 0.00000 -0.00017 -0.00017 1.86647 A16 2.13745 0.00001 0.00000 0.00026 0.00026 2.13770 A17 1.90926 0.00000 0.00000 0.00041 0.00041 1.90967 A18 1.51486 0.00000 0.00000 0.00037 0.00037 1.51523 A19 0.77040 0.00001 0.00000 0.00004 0.00004 0.77043 A20 1.28268 0.00000 0.00000 -0.00082 -0.00082 1.28186 A21 2.07716 0.00000 0.00000 -0.00006 -0.00006 2.07710 A22 2.07476 0.00000 0.00000 0.00005 0.00005 2.07481 A23 1.77750 0.00000 0.00000 0.00002 0.00002 1.77752 A24 2.22202 0.00001 0.00000 0.00014 0.00014 2.22216 A25 1.57956 0.00001 0.00000 -0.00015 -0.00015 1.57941 A26 1.98659 0.00000 0.00000 -0.00002 -0.00002 1.98656 A27 2.28718 0.00001 0.00000 0.00041 0.00041 2.28759 A28 1.51972 0.00001 0.00000 0.00005 0.00005 1.51977 A29 1.49256 0.00000 0.00000 0.00040 0.00040 1.49296 A30 1.43577 0.00000 0.00000 -0.00017 -0.00017 1.43559 A31 2.14100 0.00000 0.00000 -0.00020 -0.00020 2.14080 A32 0.85153 0.00000 0.00000 0.00012 0.00012 0.85165 A33 0.85912 0.00001 0.00000 0.00019 0.00019 0.85931 A34 0.76064 0.00000 0.00000 0.00013 0.00013 0.76077 A35 0.76065 0.00001 0.00000 0.00012 0.00012 0.76077 A36 2.22222 0.00000 0.00000 0.00006 0.00006 2.22229 A37 1.52007 0.00000 0.00000 -0.00032 -0.00032 1.51976 A38 1.43545 0.00000 0.00000 0.00009 0.00009 1.43554 A39 1.49300 0.00000 0.00000 -0.00002 -0.00002 1.49298 A40 2.14063 0.00001 0.00000 0.00013 0.00013 2.14076 A41 2.07714 -0.00001 0.00000 -0.00006 -0.00006 2.07708 A42 2.07460 0.00001 0.00000 0.00024 0.00024 2.07484 A43 1.98662 -0.00001 0.00000 -0.00011 -0.00011 1.98651 A44 0.77048 -0.00001 0.00000 -0.00006 -0.00006 0.77041 A45 0.77028 0.00001 0.00000 0.00014 0.00014 0.77042 A46 1.17932 0.00000 0.00000 -0.00025 -0.00025 1.17907 A47 2.13762 0.00000 0.00000 0.00019 0.00019 2.13781 A48 1.03747 0.00000 0.00000 0.00012 0.00012 1.03759 A49 0.95624 0.00000 0.00000 0.00029 0.00029 0.95653 A50 1.86643 -0.00001 0.00000 -0.00004 -0.00004 1.86639 A51 1.51484 0.00001 0.00000 0.00050 0.00050 1.51533 A52 1.67964 0.00000 0.00000 -0.00023 -0.00023 1.67941 A53 1.90968 0.00000 0.00000 0.00005 0.00005 1.90973 A54 1.86661 0.00000 0.00000 -0.00018 -0.00018 1.86642 A55 1.51537 0.00000 0.00000 -0.00006 -0.00006 1.51531 A56 2.10346 -0.00001 0.00000 -0.00044 -0.00044 2.10302 A57 2.06272 0.00000 0.00000 0.00019 0.00019 2.06291 A58 2.06272 0.00001 0.00000 0.00020 0.00020 2.06292 A59 1.77716 0.00000 0.00000 0.00043 0.00043 1.77759 A60 0.85160 -0.00001 0.00000 0.00009 0.00009 0.85169 A61 0.85916 -0.00001 0.00000 0.00014 0.00014 0.85930 A62 2.28761 -0.00001 0.00000 0.00009 0.00009 2.28771 A63 0.76067 0.00000 0.00000 0.00011 0.00011 0.76078 A64 2.22172 -0.00001 0.00000 0.00055 0.00055 2.22227 A65 1.51965 0.00000 0.00000 0.00021 0.00021 1.51985 A66 1.43577 0.00000 0.00000 -0.00016 -0.00016 1.43561 A67 1.49328 0.00000 0.00000 -0.00021 -0.00021 1.49306 A68 2.14068 0.00000 0.00000 0.00014 0.00014 2.14082 A69 2.07711 0.00000 0.00000 -0.00003 -0.00003 2.07707 A70 2.07496 0.00001 0.00000 -0.00023 -0.00023 2.07473 A71 1.98667 0.00000 0.00000 -0.00012 -0.00012 1.98656 D1 3.10333 -0.00001 0.00000 -0.00076 -0.00076 3.10258 D2 0.31583 0.00000 0.00000 -0.00048 -0.00048 0.31535 D3 2.33955 0.00000 0.00000 -0.00022 -0.00022 2.33933 D4 -0.62334 -0.00001 0.00000 -0.00159 -0.00159 -0.62493 D5 2.87234 -0.00001 0.00000 -0.00131 -0.00131 2.87103 D6 -1.38712 0.00000 0.00000 -0.00105 -0.00105 -1.38817 D7 1.17582 0.00000 0.00000 -0.00083 -0.00083 1.17498 D8 -1.61169 0.00000 0.00000 -0.00056 -0.00056 -1.61225 D9 0.41204 0.00001 0.00000 -0.00030 -0.00030 0.41174 D10 1.38606 0.00000 0.00000 0.00054 0.00054 1.38659 D11 -2.31163 -0.00001 0.00000 -0.00035 -0.00035 -2.31198 D12 -0.85773 0.00000 0.00000 -0.00010 -0.00010 -0.85784 D13 -0.55761 -0.00001 0.00000 -0.00061 -0.00061 -0.55822 D14 -3.10253 -0.00001 0.00000 -0.00015 -0.00015 -3.10268 D15 0.62484 0.00000 0.00000 -0.00010 -0.00010 0.62474 D16 -1.19520 0.00000 0.00000 0.00025 0.00025 -1.19495 D17 -1.17495 0.00000 0.00000 0.00000 0.00000 -1.17495 D18 -1.61635 0.00000 0.00000 0.00022 0.00022 -1.61613 D19 -0.31504 -0.00001 0.00000 -0.00038 -0.00038 -0.31542 D20 -2.87085 0.00000 0.00000 -0.00033 -0.00033 -2.87118 D21 1.59229 0.00000 0.00000 0.00002 0.00002 1.59231 D22 1.61255 0.00000 0.00000 -0.00023 -0.00023 1.61231 D23 1.17114 0.00000 0.00000 0.00000 0.00000 1.17113 D24 -2.33874 -0.00001 0.00000 -0.00070 -0.00070 -2.33944 D25 1.38864 0.00000 0.00000 -0.00066 -0.00066 1.38798 D26 -0.43141 0.00000 0.00000 -0.00031 -0.00031 -0.43171 D27 -0.41115 0.00000 0.00000 -0.00056 -0.00056 -0.41171 D28 -0.85256 0.00000 0.00000 -0.00033 -0.00033 -0.85289 D29 -1.98308 -0.00001 0.00000 -0.00066 -0.00066 -1.98374 D30 1.74430 0.00001 0.00000 -0.00061 -0.00061 1.74369 D31 -0.07574 0.00001 0.00000 -0.00026 -0.00026 -0.07601 D32 -0.05549 0.00001 0.00000 -0.00052 -0.00052 -0.05600 D33 -0.49690 0.00000 0.00000 -0.00029 -0.00029 -0.49718 D34 0.49878 0.00000 0.00000 -0.00004 -0.00004 0.49874 D35 1.94226 0.00000 0.00000 0.00039 0.00039 1.94265 D36 3.14092 0.00000 0.00000 0.00073 0.00073 -3.14154 D37 1.22004 0.00000 0.00000 0.00067 0.00067 1.22071 D38 2.41980 0.00000 0.00000 -0.00006 -0.00006 2.41974 D39 -2.41990 0.00001 0.00000 0.00037 0.00037 -2.41953 D40 -1.22124 0.00000 0.00000 0.00071 0.00071 -1.22053 D41 3.14107 0.00000 0.00000 0.00065 0.00065 -3.14147 D42 1.69827 0.00000 0.00000 -0.00052 -0.00052 1.69775 D43 -3.14143 0.00001 0.00000 -0.00009 -0.00009 -3.14152 D44 -1.94277 0.00000 0.00000 0.00025 0.00025 -1.94252 D45 2.41954 0.00000 0.00000 0.00019 0.00019 2.41973 D46 -2.70429 -0.00001 0.00000 -0.00066 -0.00066 -2.70495 D47 -1.67600 0.00000 0.00000 -0.00061 -0.00061 -1.67661 D48 -2.15563 -0.00001 0.00000 0.00002 0.00002 -2.15561 D49 1.43483 0.00000 0.00000 -0.00053 -0.00053 1.43430 D50 2.46313 0.00000 0.00000 -0.00048 -0.00048 2.46265 D51 1.98349 -0.00001 0.00000 0.00015 0.00015 1.98364 D52 -0.90274 0.00000 0.00000 -0.00003 -0.00003 -0.90277 D53 -0.63895 0.00000 0.00000 -0.00014 -0.00014 -0.63909 D54 -1.18470 0.00000 0.00000 -0.00001 -0.00001 -1.18471 D55 -1.64622 -0.00001 0.00000 -0.00013 -0.00013 -1.64636 D56 -1.12008 0.00001 0.00000 0.00065 0.00065 -1.11943 D57 3.09455 0.00000 0.00000 0.00030 0.00030 3.09484 D58 3.00885 -0.00001 0.00000 -0.00005 -0.00005 3.00880 D59 2.15503 -0.00001 0.00000 0.00049 0.00049 2.15552 D60 -1.98418 0.00000 0.00000 0.00061 0.00061 -1.98357 D61 -2.72432 -0.00001 0.00000 -0.00077 -0.00077 -2.72509 D62 2.70505 0.00000 0.00000 -0.00023 -0.00023 2.70482 D63 -1.43416 0.00000 0.00000 -0.00011 -0.00011 -1.43427 D64 2.53055 0.00000 0.00000 -0.00080 -0.00080 2.52975 D65 1.67674 0.00000 0.00000 -0.00026 -0.00026 1.67647 D66 -2.46247 0.00000 0.00000 -0.00014 -0.00014 -2.46261 D67 2.02894 0.00001 0.00000 0.00057 0.00057 2.02950 D68 -0.41116 -0.00001 0.00000 -0.00058 -0.00058 -0.41174 D69 -0.05498 -0.00001 0.00000 -0.00113 -0.00113 -0.05611 D70 -1.17460 0.00000 0.00000 -0.00038 -0.00038 -1.17498 D71 1.61284 -0.00001 0.00000 -0.00050 -0.00050 1.61234 D72 -2.33945 0.00000 0.00000 -0.00009 -0.00009 -2.33954 D73 -1.98326 -0.00001 0.00000 -0.00065 -0.00065 -1.98391 D74 -3.10289 0.00000 0.00000 0.00011 0.00011 -3.10278 D75 -0.31545 0.00000 0.00000 -0.00001 -0.00001 -0.31546 D76 1.38817 0.00000 0.00000 -0.00018 -0.00018 1.38799 D77 1.74436 0.00000 0.00000 -0.00074 -0.00074 1.74362 D78 0.62474 0.00001 0.00000 0.00002 0.00002 0.62476 D79 -2.87101 0.00000 0.00000 -0.00010 -0.00010 -2.87111 D80 0.43194 0.00000 0.00000 -0.00019 -0.00019 0.43175 D81 0.41235 0.00000 0.00000 -0.00065 -0.00065 0.41170 D82 2.33951 0.00000 0.00000 0.00012 0.00012 2.33962 D83 -1.38741 0.00000 0.00000 -0.00061 -0.00061 -1.38802 D84 0.07637 0.00000 0.00000 -0.00028 -0.00028 0.07609 D85 0.05678 0.00000 0.00000 -0.00074 -0.00074 0.05604 D86 1.98394 -0.00001 0.00000 0.00003 0.00003 1.98397 D87 -1.74297 0.00000 0.00000 -0.00070 -0.00070 -1.74368 D88 1.19526 0.00000 0.00000 -0.00030 -0.00030 1.19496 D89 1.17567 -0.00001 0.00000 -0.00076 -0.00076 1.17491 D90 3.10283 -0.00001 0.00000 0.00000 0.00000 3.10283 D91 -0.62409 0.00000 0.00000 -0.00073 -0.00073 -0.62482 D92 -1.59218 0.00000 0.00000 -0.00018 -0.00018 -1.59236 D93 -1.61177 0.00000 0.00000 -0.00064 -0.00064 -1.61241 D94 0.31539 0.00000 0.00000 0.00013 0.00013 0.31552 D95 2.87166 0.00000 0.00000 -0.00060 -0.00060 2.87106 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001960 0.001800 NO RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-1.539719D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.801952 2.148534 -0.535615 2 6 0 -4.080258 3.068037 0.215209 3 1 0 -5.806259 2.392662 -0.834689 4 1 0 -4.278332 1.528333 -1.239303 5 6 0 -2.798269 2.766244 0.657295 6 1 0 -4.621718 3.848108 0.720943 7 1 0 -2.274929 3.481353 1.267612 8 1 0 -2.155325 2.182712 0.024788 9 6 0 -3.158917 1.313871 2.014896 10 6 0 -3.880523 0.394305 1.264084 11 1 0 -2.154645 1.069710 2.314197 12 1 0 -3.682574 1.934211 2.718423 13 6 0 -5.162548 0.696202 0.821985 14 1 0 -3.339000 -0.385802 0.758487 15 1 0 -5.685968 -0.018945 0.211782 16 1 0 -5.805428 1.279736 1.454605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389267 0.000000 3 H 1.075954 2.130140 0.000000 4 H 1.074246 2.127328 1.801483 0.000000 5 C 2.412332 1.389250 3.378400 2.705567 0.000000 6 H 2.121314 1.075852 2.437509 3.056441 2.121190 7 H 3.378444 2.130164 4.251496 3.756665 1.075990 8 H 2.705523 2.127305 3.756608 2.556031 1.074221 9 C 3.146638 2.676722 4.036378 3.448028 2.020528 10 C 2.676801 2.879040 3.479474 2.776908 2.676856 11 H 4.036524 3.479519 4.999998 4.165063 2.457195 12 H 3.447855 2.776652 4.164712 4.022843 2.392180 13 C 2.020488 2.676776 2.457012 2.392319 3.146746 14 H 3.199654 3.574020 4.042949 2.921887 3.199691 15 H 2.457244 3.479622 2.631619 2.545812 4.036652 16 H 2.392227 2.776749 2.545480 3.106600 3.447958 6 7 8 9 10 6 H 0.000000 7 H 2.437370 0.000000 8 H 3.056349 1.801495 0.000000 9 C 3.199447 2.457204 2.392198 0.000000 10 C 3.573950 3.479628 2.776790 1.389257 0.000000 11 H 4.042821 2.631698 2.545618 1.075992 2.130156 12 H 2.921458 2.545578 3.106431 1.074239 2.127345 13 C 3.199565 4.036582 3.447989 2.412279 1.389309 14 H 4.424112 4.043062 2.921758 2.121292 1.075846 15 H 4.043015 5.000205 4.165057 3.378402 2.130198 16 H 2.921637 4.164914 4.022810 2.705386 2.127332 11 12 13 14 15 11 H 0.000000 12 H 1.801480 0.000000 13 C 3.378415 2.705452 0.000000 14 H 2.437509 3.056445 2.121342 0.000000 15 H 4.251536 3.756548 1.075988 2.437566 0.000000 16 H 3.756492 2.555794 1.074251 3.056446 1.801513 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 0.976385 1.206700 -0.256795 2 6 0 1.412458 0.000778 0.277672 3 1 0 1.299454 2.126448 0.198583 4 1 0 0.822132 1.278480 -1.317482 5 6 0 0.977789 -1.205631 -0.256795 6 1 0 1.804288 0.000906 1.279633 7 1 0 1.302005 -2.125047 0.198519 8 1 0 0.823447 -1.277551 -1.317436 9 6 0 -0.976373 -1.206654 0.256805 10 6 0 -1.412502 -0.000794 -0.277730 11 1 0 -1.299587 -2.126476 -0.198408 12 1 0 -0.821920 -1.278359 1.317462 13 6 0 -0.977738 1.205624 0.256794 14 1 0 -1.804431 -0.001034 -1.279646 15 1 0 -1.302048 2.125059 -0.198412 16 1 0 -0.823450 1.277435 1.317479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907670 4.0336283 2.4716785 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7596542134 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322461 A.U. after 13 cycles Convg = 0.4045D-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 0.000002688 -0.000027852 0.000026459 2 6 0.000023634 0.000012296 -0.000007870 3 1 -0.000020513 0.000012895 -0.000018500 4 1 -0.000001037 0.000007535 0.000002704 5 6 -0.000009871 -0.000005281 0.000003394 6 1 -0.000010721 -0.000006417 -0.000005444 7 1 0.000001229 -0.000000130 -0.000001094 8 1 0.000008202 0.000003041 -0.000013847 9 6 0.000020558 -0.000010790 0.000002874 10 6 -0.000044164 0.000031083 0.000023621 11 1 0.000001581 0.000001735 0.000000351 12 1 -0.000006119 -0.000014089 0.000002592 13 6 0.000035117 0.000004329 -0.000007834 14 1 -0.000001068 0.000003248 -0.000002262 15 1 -0.000003451 0.000002010 -0.000003770 16 1 0.000003935 -0.000013612 -0.000001373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044164 RMS 0.000014198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017790 RMS 0.000003242 Search for a saddle point. Step number 15 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 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03523 0.00225 0.00544 0.00764 0.00869 Eigenvalues --- 0.00931 0.01088 0.01123 0.01226 0.01271 Eigenvalues --- 0.01334 0.01385 0.01459 0.01670 0.01723 Eigenvalues --- 0.02177 0.02263 0.02355 0.02761 0.03072 Eigenvalues --- 0.04154 0.05072 0.05295 0.05973 0.06401 Eigenvalues --- 0.06610 0.07628 0.09224 0.20800 0.23927 Eigenvalues --- 0.24354 0.27179 0.27864 0.28995 0.30742 Eigenvalues --- 0.31216 0.32096 0.33266 0.34639 0.38776 Eigenvalues --- 0.39125 0.40036 Eigenvectors required to have negative eigenvalues: R17 R4 R12 R19 R5 1 -0.31851 0.30930 0.24409 -0.22480 0.18431 R21 R22 R6 D14 R24 1 -0.18065 -0.15980 0.15087 -0.13703 0.12964 RFO step: Lambda0=9.074382773D-10 Lambda=-3.80161821D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006413 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62533 0.00000 0.00000 0.00002 0.00002 2.62536 R2 2.03326 0.00002 0.00000 0.00007 0.00007 2.03333 R3 2.03003 -0.00001 0.00000 0.00000 0.00000 2.03003 R4 3.81817 0.00000 0.00000 -0.00010 -0.00010 3.81807 R5 4.64352 0.00000 0.00000 -0.00027 -0.00027 4.64325 R6 4.52065 0.00000 0.00000 0.00002 0.00002 4.52067 R7 2.62530 0.00000 0.00000 0.00003 0.00003 2.62534 R8 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03306 R9 5.44060 -0.00001 0.00000 -0.00009 -0.00009 5.44051 R10 5.05837 0.00000 0.00000 0.00007 0.00007 5.05844 R11 5.24730 0.00000 0.00000 0.00034 0.00034 5.24763 R12 4.64308 0.00001 0.00000 0.00025 0.00025 4.64332 R13 5.24760 0.00000 0.00000 0.00003 0.00003 5.24763 R14 4.52083 0.00000 0.00000 -0.00005 -0.00005 4.52078 R15 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 R16 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R17 3.81825 0.00000 0.00000 -0.00017 -0.00017 3.81808 R18 5.05853 0.00000 0.00000 -0.00029 -0.00029 5.05823 R19 4.64342 0.00000 0.00000 -0.00016 -0.00016 4.64327 R20 4.52056 0.00001 0.00000 0.00024 0.00024 4.52081 R21 4.64344 0.00000 0.00000 -0.00014 -0.00014 4.64330 R22 4.52060 0.00001 0.00000 0.00010 0.00010 4.52070 R23 5.24737 0.00000 0.00000 -0.00007 -0.00007 5.24731 R24 2.62532 0.00000 0.00000 -0.00002 -0.00002 2.62530 R25 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R26 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R27 2.62541 -0.00002 0.00000 -0.00010 -0.00010 2.62532 R28 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R29 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R30 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 2.07709 0.00000 0.00000 -0.00005 -0.00005 2.07704 A2 2.07479 0.00000 0.00000 -0.00006 -0.00006 2.07474 A3 2.22222 0.00000 0.00000 0.00011 0.00011 2.22232 A4 1.98656 0.00000 0.00000 -0.00005 -0.00005 1.98651 A5 1.51965 0.00000 0.00000 0.00019 0.00019 1.51984 A6 1.49283 0.00000 0.00000 0.00013 0.00013 1.49296 A7 1.43573 0.00000 0.00000 -0.00004 -0.00004 1.43570 A8 2.14095 0.00000 0.00000 0.00000 0.00000 2.14096 A9 0.76077 0.00000 0.00000 0.00001 0.00001 0.76078 A10 2.10316 0.00000 0.00000 -0.00004 -0.00004 2.10312 A11 2.06293 0.00000 0.00000 -0.00009 -0.00009 2.06283 A12 1.17913 0.00000 0.00000 -0.00002 -0.00002 1.17910 A13 2.06275 0.00000 0.00000 0.00008 0.00008 2.06283 A14 1.67950 0.00000 0.00000 -0.00010 -0.00010 1.67940 A15 1.86647 0.00000 0.00000 -0.00009 -0.00009 1.86638 A16 2.13770 0.00000 0.00000 -0.00003 -0.00003 2.13768 A17 1.90967 0.00000 0.00000 -0.00001 -0.00001 1.90965 A18 1.51523 0.00000 0.00000 0.00001 0.00001 1.51524 A19 0.77043 0.00000 0.00000 -0.00004 -0.00004 0.77040 A20 1.28186 0.00000 0.00000 -0.00008 -0.00008 1.28178 A21 2.07710 0.00000 0.00000 -0.00001 -0.00001 2.07710 A22 2.07481 0.00000 0.00000 -0.00009 -0.00009 2.07472 A23 1.77752 0.00000 0.00000 0.00010 0.00010 1.77762 A24 2.22216 0.00000 0.00000 0.00012 0.00012 2.22228 A25 1.57941 0.00000 0.00000 0.00007 0.00007 1.57948 A26 1.98656 0.00000 0.00000 -0.00004 -0.00004 1.98652 A27 2.28759 0.00000 0.00000 0.00004 0.00004 2.28763 A28 1.51977 0.00000 0.00000 -0.00002 -0.00002 1.51974 A29 1.49296 0.00000 0.00000 0.00007 0.00007 1.49303 A30 1.43559 0.00000 0.00000 0.00013 0.00013 1.43572 A31 2.14080 0.00000 0.00000 0.00011 0.00011 2.14091 A32 0.85165 0.00000 0.00000 0.00005 0.00005 0.85171 A33 0.85931 0.00000 0.00000 -0.00003 -0.00003 0.85928 A34 0.76077 0.00000 0.00000 0.00000 0.00000 0.76077 A35 0.76077 0.00000 0.00000 0.00000 0.00000 0.76078 A36 2.22229 0.00000 0.00000 -0.00005 -0.00005 2.22223 A37 1.51976 0.00000 0.00000 -0.00003 -0.00003 1.51973 A38 1.43554 0.00001 0.00000 0.00025 0.00025 1.43579 A39 1.49298 0.00000 0.00000 0.00001 0.00001 1.49299 A40 2.14076 0.00000 0.00000 0.00023 0.00023 2.14098 A41 2.07708 0.00001 0.00000 0.00005 0.00005 2.07713 A42 2.07484 -0.00001 0.00000 -0.00016 -0.00016 2.07469 A43 1.98651 0.00000 0.00000 0.00003 0.00003 1.98654 A44 0.77041 0.00000 0.00000 0.00000 0.00000 0.77041 A45 0.77042 0.00000 0.00000 0.00000 0.00000 0.77042 A46 1.17907 0.00000 0.00000 0.00006 0.00006 1.17913 A47 2.13781 0.00000 0.00000 -0.00017 -0.00017 2.13763 A48 1.03759 0.00000 0.00000 0.00002 0.00002 1.03761 A49 0.95653 0.00000 0.00000 -0.00002 -0.00002 0.95651 A50 1.86639 0.00000 0.00000 0.00005 0.00005 1.86644 A51 1.51533 0.00000 0.00000 -0.00012 -0.00012 1.51521 A52 1.67941 0.00000 0.00000 0.00008 0.00008 1.67949 A53 1.90973 0.00000 0.00000 -0.00018 -0.00018 1.90955 A54 1.86642 0.00000 0.00000 0.00002 0.00002 1.86644 A55 1.51531 0.00000 0.00000 -0.00020 -0.00020 1.51511 A56 2.10302 0.00001 0.00000 0.00015 0.00015 2.10317 A57 2.06291 0.00000 0.00000 -0.00012 -0.00012 2.06279 A58 2.06292 0.00000 0.00000 -0.00007 -0.00007 2.06285 A59 1.77759 0.00000 0.00000 0.00001 0.00001 1.77760 A60 0.85169 0.00000 0.00000 -0.00002 -0.00002 0.85167 A61 0.85930 0.00000 0.00000 -0.00001 -0.00001 0.85929 A62 2.28771 0.00000 0.00000 -0.00012 -0.00012 2.28759 A63 0.76078 0.00000 0.00000 -0.00002 -0.00002 0.76076 A64 2.22227 0.00001 0.00000 -0.00002 -0.00002 2.22225 A65 1.51985 0.00000 0.00000 -0.00005 -0.00005 1.51981 A66 1.43561 0.00000 0.00000 0.00003 0.00003 1.43565 A67 1.49306 0.00000 0.00000 -0.00014 -0.00014 1.49292 A68 2.14082 0.00000 0.00000 0.00007 0.00007 2.14089 A69 2.07707 0.00000 0.00000 0.00004 0.00004 2.07712 A70 2.07473 0.00000 0.00000 -0.00001 -0.00001 2.07472 A71 1.98656 0.00000 0.00000 -0.00003 -0.00003 1.98653 D1 3.10258 0.00000 0.00000 0.00007 0.00007 3.10265 D2 0.31535 0.00000 0.00000 0.00022 0.00022 0.31556 D3 2.33933 0.00000 0.00000 0.00019 0.00019 2.33953 D4 -0.62493 0.00000 0.00000 -0.00023 -0.00023 -0.62516 D5 2.87103 0.00000 0.00000 -0.00009 -0.00009 2.87094 D6 -1.38817 0.00000 0.00000 -0.00011 -0.00011 -1.38828 D7 1.17498 0.00000 0.00000 -0.00025 -0.00025 1.17473 D8 -1.61225 0.00000 0.00000 -0.00011 -0.00011 -1.61236 D9 0.41174 0.00000 0.00000 -0.00013 -0.00013 0.41161 D10 1.38659 0.00000 0.00000 0.00007 0.00007 1.38666 D11 -2.31198 0.00000 0.00000 -0.00022 -0.00022 -2.31220 D12 -0.85784 0.00000 0.00000 -0.00002 -0.00002 -0.85786 D13 -0.55822 0.00000 0.00000 -0.00009 -0.00009 -0.55830 D14 -3.10268 0.00000 0.00000 0.00001 0.00001 -3.10268 D15 0.62474 0.00000 0.00000 0.00027 0.00027 0.62501 D16 -1.19495 0.00000 0.00000 0.00007 0.00007 -1.19488 D17 -1.17495 0.00000 0.00000 0.00007 0.00007 -1.17488 D18 -1.61613 0.00000 0.00000 0.00013 0.00013 -1.61600 D19 -0.31542 0.00000 0.00000 -0.00017 -0.00017 -0.31559 D20 -2.87118 0.00000 0.00000 0.00009 0.00009 -2.87109 D21 1.59231 0.00000 0.00000 -0.00010 -0.00010 1.59221 D22 1.61231 0.00000 0.00000 -0.00011 -0.00011 1.61221 D23 1.17113 0.00000 0.00000 -0.00005 -0.00005 1.17108 D24 -2.33944 0.00000 0.00000 -0.00012 -0.00012 -2.33957 D25 1.38798 0.00000 0.00000 0.00014 0.00014 1.38812 D26 -0.43171 0.00000 0.00000 -0.00006 -0.00006 -0.43177 D27 -0.41171 0.00000 0.00000 -0.00006 -0.00006 -0.41177 D28 -0.85289 0.00000 0.00000 0.00000 0.00000 -0.85289 D29 -1.98374 0.00000 0.00000 -0.00016 -0.00016 -1.98390 D30 1.74369 0.00000 0.00000 0.00010 0.00010 1.74378 D31 -0.07601 0.00000 0.00000 -0.00010 -0.00010 -0.07610 D32 -0.05600 0.00000 0.00000 -0.00010 -0.00010 -0.05610 D33 -0.49718 0.00000 0.00000 -0.00004 -0.00004 -0.49723 D34 0.49874 0.00000 0.00000 0.00003 0.00003 0.49877 D35 1.94265 0.00000 0.00000 0.00000 0.00000 1.94264 D36 -3.14154 0.00000 0.00000 0.00003 0.00003 -3.14151 D37 1.22071 0.00000 0.00000 0.00011 0.00011 1.22082 D38 2.41974 0.00000 0.00000 -0.00009 -0.00009 2.41965 D39 -2.41953 0.00000 0.00000 -0.00012 -0.00012 -2.41965 D40 -1.22053 0.00000 0.00000 -0.00009 -0.00009 -1.22062 D41 -3.14147 0.00000 0.00000 -0.00001 -0.00001 -3.14148 D42 1.69775 0.00000 0.00000 -0.00010 -0.00010 1.69765 D43 -3.14152 0.00000 0.00000 -0.00013 -0.00013 3.14153 D44 -1.94252 0.00000 0.00000 -0.00010 -0.00010 -1.94262 D45 2.41973 0.00000 0.00000 -0.00002 -0.00002 2.41970 D46 -2.70495 0.00000 0.00000 -0.00004 -0.00004 -2.70499 D47 -1.67661 0.00000 0.00000 -0.00005 -0.00005 -1.67666 D48 -2.15561 0.00000 0.00000 0.00010 0.00010 -2.15551 D49 1.43430 0.00000 0.00000 -0.00008 -0.00008 1.43422 D50 2.46265 0.00000 0.00000 -0.00009 -0.00009 2.46255 D51 1.98364 0.00000 0.00000 0.00006 0.00006 1.98370 D52 -0.90277 0.00000 0.00000 -0.00007 -0.00007 -0.90284 D53 -0.63909 0.00000 0.00000 -0.00005 -0.00005 -0.63914 D54 -1.18471 0.00000 0.00000 -0.00006 -0.00006 -1.18478 D55 -1.64636 0.00000 0.00000 -0.00007 -0.00007 -1.64643 D56 -1.11943 -0.00001 0.00000 -0.00008 -0.00008 -1.11951 D57 3.09484 0.00000 0.00000 0.00009 0.00009 3.09493 D58 3.00880 0.00000 0.00000 0.00004 0.00004 3.00884 D59 2.15552 0.00000 0.00000 0.00014 0.00014 2.15565 D60 -1.98357 0.00000 0.00000 0.00003 0.00003 -1.98354 D61 -2.72509 0.00000 0.00000 0.00001 0.00001 -2.72508 D62 2.70482 0.00000 0.00000 0.00010 0.00010 2.70492 D63 -1.43427 0.00000 0.00000 0.00000 0.00000 -1.43427 D64 2.52975 0.00000 0.00000 0.00001 0.00001 2.52977 D65 1.67647 0.00000 0.00000 0.00011 0.00011 1.67658 D66 -2.46261 0.00000 0.00000 0.00001 0.00001 -2.46261 D67 2.02950 0.00000 0.00000 -0.00002 -0.00002 2.02948 D68 -0.41174 0.00000 0.00000 0.00000 0.00000 -0.41174 D69 -0.05611 0.00000 0.00000 0.00001 0.00001 -0.05610 D70 -1.17498 0.00000 0.00000 0.00001 0.00001 -1.17497 D71 1.61234 0.00000 0.00000 -0.00014 -0.00014 1.61220 D72 -2.33954 0.00000 0.00000 0.00005 0.00005 -2.33950 D73 -1.98391 0.00000 0.00000 0.00005 0.00005 -1.98386 D74 -3.10278 0.00000 0.00000 0.00005 0.00005 -3.10272 D75 -0.31546 0.00000 0.00000 -0.00010 -0.00010 -0.31556 D76 1.38799 0.00000 0.00000 0.00019 0.00019 1.38818 D77 1.74362 0.00000 0.00000 0.00019 0.00019 1.74381 D78 0.62476 0.00000 0.00000 0.00019 0.00019 0.62495 D79 -2.87111 0.00000 0.00000 0.00004 0.00004 -2.87107 D80 0.43175 0.00000 0.00000 -0.00009 -0.00009 0.43166 D81 0.41170 0.00000 0.00000 -0.00015 -0.00015 0.41155 D82 2.33962 0.00000 0.00000 -0.00019 -0.00019 2.33943 D83 -1.38802 0.00000 0.00000 -0.00018 -0.00018 -1.38820 D84 0.07609 0.00000 0.00000 -0.00015 -0.00015 0.07595 D85 0.05604 0.00000 0.00000 -0.00020 -0.00020 0.05584 D86 1.98397 0.00000 0.00000 -0.00025 -0.00025 1.98372 D87 -1.74368 -0.00001 0.00000 -0.00024 -0.00024 -1.74392 D88 1.19496 0.00000 0.00000 -0.00006 -0.00006 1.19490 D89 1.17491 0.00000 0.00000 -0.00012 -0.00012 1.17479 D90 3.10283 0.00000 0.00000 -0.00016 -0.00016 3.10267 D91 -0.62482 0.00000 0.00000 -0.00015 -0.00015 -0.62496 D92 -1.59236 0.00000 0.00000 0.00010 0.00010 -1.59225 D93 -1.61241 0.00000 0.00000 0.00005 0.00005 -1.61236 D94 0.31552 0.00000 0.00000 0.00000 0.00000 0.31552 D95 2.87106 0.00000 0.00000 0.00001 0.00001 2.87107 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000365 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-1.855443D-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(1,13) 2.0205 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4572 -DE/DX = 0.0 ! ! R6 R(1,16) 2.3922 -DE/DX = 0.0 ! ! R7 R(2,5) 1.3892 -DE/DX = 0.0 ! ! R8 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R9 R(2,10) 2.879 -DE/DX = 0.0 ! ! R10 R(2,13) 2.6768 -DE/DX = 0.0 ! ! R11 R(2,16) 2.7767 -DE/DX = 0.0 ! ! R12 R(3,13) 2.457 -DE/DX = 0.0 ! ! R13 R(4,10) 2.7769 -DE/DX = 0.0 ! ! R14 R(4,13) 2.3923 -DE/DX = 0.0 ! ! R15 R(5,7) 1.076 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R17 R(5,9) 2.0205 -DE/DX = 0.0 ! ! R18 R(5,10) 2.6769 -DE/DX = 0.0 ! ! R19 R(5,11) 2.4572 -DE/DX = 0.0 ! ! R20 R(5,12) 2.3922 -DE/DX = 0.0 ! ! R21 R(7,9) 2.4572 -DE/DX = 0.0 ! ! R22 R(8,9) 2.3922 -DE/DX = 0.0 ! ! R23 R(8,10) 2.7768 -DE/DX = 0.0 ! ! R24 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R25 R(9,11) 1.076 -DE/DX = 0.0 ! ! R26 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R27 R(10,13) 1.3893 -DE/DX = 0.0 ! ! R28 R(10,14) 1.0758 -DE/DX = 0.0 ! ! R29 R(13,15) 1.076 -DE/DX = 0.0 ! ! R30 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0083 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8768 -DE/DX = 0.0 ! ! A3 A(2,1,15) 127.3237 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8214 -DE/DX = 0.0 ! ! A5 A(3,1,15) 87.0698 -DE/DX = 0.0 ! ! A6 A(3,1,16) 85.5328 -DE/DX = 0.0 ! ! A7 A(4,1,15) 82.2613 -DE/DX = 0.0 ! ! A8 A(4,1,16) 122.6676 -DE/DX = 0.0 ! ! A9 A(15,1,16) 43.5889 -DE/DX = 0.0 ! ! A10 A(1,2,5) 120.5022 -DE/DX = 0.0 ! ! A11 A(1,2,6) 118.197 -DE/DX = 0.0 ! ! A12 A(1,2,10) 67.559 -DE/DX = 0.0 ! ! A13 A(5,2,6) 118.187 -DE/DX = 0.0 ! ! A14 A(5,2,13) 96.2281 -DE/DX = 0.0 ! ! A15 A(5,2,16) 106.9407 -DE/DX = 0.0 ! ! A16 A(6,2,10) 122.4814 -DE/DX = 0.0 ! ! A17 A(6,2,13) 109.4159 -DE/DX = 0.0 ! ! A18 A(6,2,16) 86.8162 -DE/DX = 0.0 ! ! A19 A(10,2,16) 44.1426 -DE/DX = 0.0 ! ! A20 A(1,4,10) 73.4451 -DE/DX = 0.0 ! ! A21 A(2,5,7) 119.0093 -DE/DX = 0.0 ! ! A22 A(2,5,8) 118.878 -DE/DX = 0.0 ! ! A23 A(2,5,9) 101.8443 -DE/DX = 0.0 ! ! A24 A(2,5,11) 127.3206 -DE/DX = 0.0 ! ! A25 A(2,5,12) 90.4936 -DE/DX = 0.0 ! ! A26 A(7,5,8) 113.8218 -DE/DX = 0.0 ! ! A27 A(7,5,10) 131.0692 -DE/DX = 0.0 ! ! A28 A(7,5,11) 87.0761 -DE/DX = 0.0 ! ! A29 A(7,5,12) 85.5401 -DE/DX = 0.0 ! ! A30 A(8,5,11) 82.2534 -DE/DX = 0.0 ! ! A31 A(8,5,12) 122.6589 -DE/DX = 0.0 ! ! A32 A(10,5,11) 48.7962 -DE/DX = 0.0 ! ! A33 A(10,5,12) 49.2348 -DE/DX = 0.0 ! ! A34 A(11,5,12) 43.589 -DE/DX = 0.0 ! ! A35 A(7,9,8) 43.5891 -DE/DX = 0.0 ! ! A36 A(7,9,10) 127.3276 -DE/DX = 0.0 ! ! A37 A(7,9,11) 87.0756 -DE/DX = 0.0 ! ! A38 A(7,9,12) 82.2504 -DE/DX = 0.0 ! ! A39 A(8,9,11) 85.5414 -DE/DX = 0.0 ! ! A40 A(8,9,12) 122.6563 -DE/DX = 0.0 ! ! A41 A(10,9,11) 119.0079 -DE/DX = 0.0 ! ! A42 A(10,9,12) 118.8797 -DE/DX = 0.0 ! ! A43 A(11,9,12) 113.8186 -DE/DX = 0.0 ! ! A44 A(2,10,4) 44.1413 -DE/DX = 0.0 ! ! A45 A(2,10,8) 44.1417 -DE/DX = 0.0 ! ! A46 A(2,10,9) 67.5558 -DE/DX = 0.0 ! ! A47 A(2,10,14) 122.4872 -DE/DX = 0.0 ! ! A48 A(4,10,5) 59.4498 -DE/DX = 0.0 ! ! A49 A(4,10,8) 54.8051 -DE/DX = 0.0 ! ! A50 A(4,10,9) 106.9363 -DE/DX = 0.0 ! ! A51 A(4,10,14) 86.8221 -DE/DX = 0.0 ! ! A52 A(5,10,13) 96.2231 -DE/DX = 0.0 ! ! A53 A(5,10,14) 109.4195 -DE/DX = 0.0 ! ! A54 A(8,10,13) 106.9382 -DE/DX = 0.0 ! ! A55 A(8,10,14) 86.821 -DE/DX = 0.0 ! ! A56 A(9,10,13) 120.4943 -DE/DX = 0.0 ! ! A57 A(9,10,14) 118.1963 -DE/DX = 0.0 ! ! A58 A(13,10,14) 118.1965 -DE/DX = 0.0 ! ! A59 A(1,13,10) 101.8483 -DE/DX = 0.0 ! ! A60 A(2,13,3) 48.7982 -DE/DX = 0.0 ! ! A61 A(2,13,4) 49.2344 -DE/DX = 0.0 ! ! A62 A(2,13,15) 131.0759 -DE/DX = 0.0 ! ! A63 A(3,13,4) 43.5897 -DE/DX = 0.0 ! ! A64 A(3,13,10) 127.3264 -DE/DX = 0.0 ! ! A65 A(3,13,15) 87.0812 -DE/DX = 0.0 ! ! A66 A(3,13,16) 82.2545 -DE/DX = 0.0 ! ! A67 A(4,13,15) 85.5462 -DE/DX = 0.0 ! ! A68 A(4,13,16) 122.66 -DE/DX = 0.0 ! ! A69 A(10,13,15) 119.0076 -DE/DX = 0.0 ! ! A70 A(10,13,16) 118.8733 -DE/DX = 0.0 ! ! A71 A(15,13,16) 113.8212 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.7645 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 18.068 -DE/DX = 0.0 ! ! D3 D(3,1,2,10) 134.0339 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -35.8059 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 164.4977 -DE/DX = 0.0 ! ! D6 D(4,1,2,10) -79.5364 -DE/DX = 0.0 ! ! D7 D(15,1,2,5) 67.3216 -DE/DX = 0.0 ! ! D8 D(15,1,2,6) -92.3749 -DE/DX = 0.0 ! ! D9 D(15,1,2,10) 23.591 -DE/DX = 0.0 ! ! D10 D(2,1,4,10) 79.446 -DE/DX = 0.0 ! ! D11 D(3,1,4,10) -132.4666 -DE/DX = 0.0 ! ! D12 D(15,1,4,10) -49.1504 -DE/DX = 0.0 ! ! D13 D(16,1,4,10) -31.9835 -DE/DX = 0.0 ! ! D14 D(1,2,5,7) -177.7706 -DE/DX = 0.0 ! ! D15 D(1,2,5,8) 35.795 -DE/DX = 0.0 ! ! D16 D(1,2,5,9) -68.4657 -DE/DX = 0.0 ! ! D17 D(1,2,5,11) -67.3197 -DE/DX = 0.0 ! ! D18 D(1,2,5,12) -92.5974 -DE/DX = 0.0 ! ! D19 D(6,2,5,7) -18.0722 -DE/DX = 0.0 ! ! D20 D(6,2,5,8) -164.5065 -DE/DX = 0.0 ! ! D21 D(6,2,5,9) 91.2327 -DE/DX = 0.0 ! ! D22 D(6,2,5,11) 92.3788 -DE/DX = 0.0 ! ! D23 D(6,2,5,12) 67.1011 -DE/DX = 0.0 ! ! D24 D(13,2,5,7) -134.0403 -DE/DX = 0.0 ! ! D25 D(13,2,5,8) 79.5253 -DE/DX = 0.0 ! ! D26 D(13,2,5,9) -24.7354 -DE/DX = 0.0 ! ! D27 D(13,2,5,11) -23.5894 -DE/DX = 0.0 ! ! D28 D(13,2,5,12) -48.8671 -DE/DX = 0.0 ! ! D29 D(16,2,5,7) -113.6597 -DE/DX = 0.0 ! ! D30 D(16,2,5,8) 99.9059 -DE/DX = 0.0 ! ! D31 D(16,2,5,9) -4.3548 -DE/DX = 0.0 ! ! D32 D(16,2,5,11) -3.2088 -DE/DX = 0.0 ! ! D33 D(16,2,5,12) -28.4864 -DE/DX = 0.0 ! ! D34 D(1,2,10,4) 28.5756 -DE/DX = 0.0 ! ! D35 D(1,2,10,8) 111.3055 -DE/DX = 0.0 ! ! D36 D(1,2,10,9) -179.9967 -DE/DX = 0.0 ! ! D37 D(1,2,10,14) 69.9416 -DE/DX = 0.0 ! ! D38 D(6,2,10,4) 138.6411 -DE/DX = 0.0 ! ! D39 D(6,2,10,8) -138.6291 -DE/DX = 0.0 ! ! D40 D(6,2,10,9) -69.9313 -DE/DX = 0.0 ! ! D41 D(6,2,10,14) -179.993 -DE/DX = 0.0 ! ! D42 D(16,2,10,4) 97.2741 -DE/DX = 0.0 ! ! D43 D(16,2,10,8) 180.004 -DE/DX = 0.0 ! ! D44 D(16,2,10,9) -111.2982 -DE/DX = 0.0 ! ! D45 D(16,2,10,14) 138.6401 -DE/DX = 0.0 ! ! D46 D(5,2,13,3) -154.9823 -DE/DX = 0.0 ! ! D47 D(5,2,13,4) -96.0624 -DE/DX = 0.0 ! ! D48 D(5,2,13,15) -123.5073 -DE/DX = 0.0 ! ! D49 D(6,2,13,3) 82.1793 -DE/DX = 0.0 ! ! D50 D(6,2,13,4) 141.0992 -DE/DX = 0.0 ! ! D51 D(6,2,13,15) 113.6543 -DE/DX = 0.0 ! ! D52 D(13,2,16,1) -51.7247 -DE/DX = 0.0 ! ! D53 D(1,4,10,2) -36.6172 -DE/DX = 0.0 ! ! D54 D(1,4,10,5) -67.8791 -DE/DX = 0.0 ! ! D55 D(1,4,10,8) -94.3292 -DE/DX = 0.0 ! ! D56 D(1,4,10,9) -64.1387 -DE/DX = 0.0 ! ! D57 D(1,4,10,14) 177.3215 -DE/DX = 0.0 ! ! D58 D(7,5,10,4) 172.3913 -DE/DX = 0.0 ! ! D59 D(7,5,10,13) 123.5019 -DE/DX = 0.0 ! ! D60 D(7,5,10,14) -113.6502 -DE/DX = 0.0 ! ! D61 D(11,5,10,4) -156.1361 -DE/DX = 0.0 ! ! D62 D(11,5,10,13) 154.9745 -DE/DX = 0.0 ! ! D63 D(11,5,10,14) -82.1776 -DE/DX = 0.0 ! ! D64 D(12,5,10,4) 144.9443 -DE/DX = 0.0 ! ! D65 D(12,5,10,13) 96.0548 -DE/DX = 0.0 ! ! D66 D(12,5,10,14) -141.0973 -DE/DX = 0.0 ! ! D67 D(5,8,9,10) 116.282 -DE/DX = 0.0 ! ! D68 D(7,9,10,2) -23.5912 -DE/DX = 0.0 ! ! D69 D(7,9,10,4) -3.2151 -DE/DX = 0.0 ! ! D70 D(7,9,10,13) -67.3212 -DE/DX = 0.0 ! ! D71 D(7,9,10,14) 92.3802 -DE/DX = 0.0 ! ! D72 D(11,9,10,2) -134.046 -DE/DX = 0.0 ! ! D73 D(11,9,10,4) -113.6698 -DE/DX = 0.0 ! ! D74 D(11,9,10,13) -177.7759 -DE/DX = 0.0 ! ! D75 D(11,9,10,14) -18.0745 -DE/DX = 0.0 ! ! D76 D(12,9,10,2) 79.526 -DE/DX = 0.0 ! ! D77 D(12,9,10,4) 99.9021 -DE/DX = 0.0 ! ! D78 D(12,9,10,13) 35.796 -DE/DX = 0.0 ! ! D79 D(12,9,10,14) -164.5026 -DE/DX = 0.0 ! ! D80 D(5,10,13,1) 24.7375 -DE/DX = 0.0 ! ! D81 D(5,10,13,3) 23.5886 -DE/DX = 0.0 ! ! D82 D(5,10,13,15) 134.0506 -DE/DX = 0.0 ! ! D83 D(5,10,13,16) -79.5278 -DE/DX = 0.0 ! ! D84 D(8,10,13,1) 4.3598 -DE/DX = 0.0 ! ! D85 D(8,10,13,3) 3.2109 -DE/DX = 0.0 ! ! D86 D(8,10,13,15) 113.673 -DE/DX = 0.0 ! ! D87 D(8,10,13,16) -99.9055 -DE/DX = 0.0 ! ! D88 D(9,10,13,1) 68.466 -DE/DX = 0.0 ! ! D89 D(9,10,13,3) 67.3171 -DE/DX = 0.0 ! ! D90 D(9,10,13,15) 177.7791 -DE/DX = 0.0 ! ! D91 D(9,10,13,16) -35.7993 -DE/DX = 0.0 ! ! D92 D(14,10,13,1) -91.2353 -DE/DX = 0.0 ! ! D93 D(14,10,13,3) -92.3843 -DE/DX = 0.0 ! ! D94 D(14,10,13,15) 18.0778 -DE/DX = 0.0 ! ! D95 D(14,10,13,16) 164.4994 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.801952 2.148534 -0.535615 2 6 0 -4.080258 3.068037 0.215209 3 1 0 -5.806259 2.392662 -0.834689 4 1 0 -4.278332 1.528333 -1.239303 5 6 0 -2.798269 2.766244 0.657295 6 1 0 -4.621718 3.848108 0.720943 7 1 0 -2.274929 3.481353 1.267612 8 1 0 -2.155325 2.182712 0.024788 9 6 0 -3.158917 1.313871 2.014896 10 6 0 -3.880523 0.394305 1.264084 11 1 0 -2.154645 1.069710 2.314197 12 1 0 -3.682574 1.934211 2.718423 13 6 0 -5.162548 0.696202 0.821985 14 1 0 -3.339000 -0.385802 0.758487 15 1 0 -5.685968 -0.018945 0.211782 16 1 0 -5.805428 1.279736 1.454605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389267 0.000000 3 H 1.075954 2.130140 0.000000 4 H 1.074246 2.127328 1.801483 0.000000 5 C 2.412332 1.389250 3.378400 2.705567 0.000000 6 H 2.121314 1.075852 2.437509 3.056441 2.121190 7 H 3.378444 2.130164 4.251496 3.756665 1.075990 8 H 2.705523 2.127305 3.756608 2.556031 1.074221 9 C 3.146638 2.676722 4.036378 3.448028 2.020528 10 C 2.676801 2.879040 3.479474 2.776908 2.676856 11 H 4.036524 3.479519 4.999998 4.165063 2.457195 12 H 3.447855 2.776652 4.164712 4.022843 2.392180 13 C 2.020488 2.676776 2.457012 2.392319 3.146746 14 H 3.199654 3.574020 4.042949 2.921887 3.199691 15 H 2.457244 3.479622 2.631619 2.545812 4.036652 16 H 2.392227 2.776749 2.545480 3.106600 3.447958 6 7 8 9 10 6 H 0.000000 7 H 2.437370 0.000000 8 H 3.056349 1.801495 0.000000 9 C 3.199447 2.457204 2.392198 0.000000 10 C 3.573950 3.479628 2.776790 1.389257 0.000000 11 H 4.042821 2.631698 2.545618 1.075992 2.130156 12 H 2.921458 2.545578 3.106431 1.074239 2.127345 13 C 3.199565 4.036582 3.447989 2.412279 1.389309 14 H 4.424112 4.043062 2.921758 2.121292 1.075846 15 H 4.043015 5.000205 4.165057 3.378402 2.130198 16 H 2.921637 4.164914 4.022810 2.705386 2.127332 11 12 13 14 15 11 H 0.000000 12 H 1.801480 0.000000 13 C 3.378415 2.705452 0.000000 14 H 2.437509 3.056445 2.121342 0.000000 15 H 4.251536 3.756548 1.075988 2.437566 0.000000 16 H 3.756492 2.555794 1.074251 3.056446 1.801513 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 0.976385 1.206700 -0.256795 2 6 0 1.412458 0.000778 0.277672 3 1 0 1.299454 2.126448 0.198583 4 1 0 0.822132 1.278480 -1.317482 5 6 0 0.977789 -1.205631 -0.256795 6 1 0 1.804288 0.000906 1.279633 7 1 0 1.302005 -2.125047 0.198519 8 1 0 0.823447 -1.277551 -1.317436 9 6 0 -0.976373 -1.206654 0.256805 10 6 0 -1.412502 -0.000794 -0.277730 11 1 0 -1.299587 -2.126476 -0.198408 12 1 0 -0.821920 -1.278359 1.317462 13 6 0 -0.977738 1.205624 0.256794 14 1 0 -1.804431 -0.001034 -1.279646 15 1 0 -1.302048 2.125059 -0.198412 16 1 0 -0.823450 1.277435 1.317479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907670 4.0336283 2.4716785 ********************************************************************** 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 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03225 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50794 -0.50752 -0.50298 Alpha occ. eigenvalues -- -0.47903 -0.33708 -0.28106 Alpha virt. eigenvalues -- 0.14416 0.20675 0.28002 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33095 0.34108 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57355 0.88003 0.88843 0.89370 Alpha virt. eigenvalues -- 0.93601 0.97944 0.98264 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09162 1.12134 1.14692 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29577 1.31546 1.33179 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45976 1.48860 1.61265 1.62744 1.67685 Alpha virt. eigenvalues -- 1.77721 1.95837 2.00059 2.28239 2.30811 Alpha virt. eigenvalues -- 2.75420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373100 0.438443 0.387643 0.397088 -0.112854 -0.042362 2 C 0.438443 5.303761 -0.044486 -0.049725 0.438468 0.407691 3 H 0.387643 -0.044486 0.471750 -0.024073 0.003386 -0.002377 4 H 0.397088 -0.049725 -0.024073 0.474372 0.000554 0.002273 5 C -0.112854 0.438468 0.003386 0.000554 5.373143 -0.042384 6 H -0.042362 0.407691 -0.002377 0.002273 -0.042384 0.468717 7 H 0.003385 -0.044484 -0.000062 -0.000042 0.387647 -0.002378 8 H 0.000557 -0.049727 -0.000042 0.001854 0.397088 0.002274 9 C -0.018453 -0.055813 0.000187 0.000460 0.093271 0.000216 10 C -0.055802 -0.052652 0.001084 -0.006386 -0.055793 0.000010 11 H 0.000187 0.001083 0.000000 -0.000011 -0.010545 -0.000016 12 H 0.000461 -0.006392 -0.000011 -0.000005 -0.021006 0.000398 13 C 0.093345 -0.055806 -0.010555 -0.020997 -0.018447 0.000217 14 H 0.000216 0.000010 -0.000016 0.000397 0.000216 0.000004 15 H -0.010547 0.001083 -0.000292 -0.000562 0.000187 -0.000016 16 H -0.021007 -0.006388 -0.000563 0.000959 0.000461 0.000398 7 8 9 10 11 12 1 C 0.003385 0.000557 -0.018453 -0.055802 0.000187 0.000461 2 C -0.044484 -0.049727 -0.055813 -0.052652 0.001083 -0.006392 3 H -0.000062 -0.000042 0.000187 0.001084 0.000000 -0.000011 4 H -0.000042 0.001854 0.000460 -0.006386 -0.000011 -0.000005 5 C 0.387647 0.397088 0.093271 -0.055793 -0.010545 -0.021006 6 H -0.002378 0.002274 0.000216 0.000010 -0.000016 0.000398 7 H 0.471751 -0.024073 -0.010546 0.001083 -0.000292 -0.000563 8 H -0.024073 0.474370 -0.021002 -0.006388 -0.000563 0.000959 9 C -0.010546 -0.021002 5.373149 0.438482 0.387644 0.397092 10 C 0.001083 -0.006388 0.438482 5.303746 -0.044484 -0.049721 11 H -0.000292 -0.000563 0.387644 -0.044484 0.471763 -0.024077 12 H -0.000563 0.000959 0.397092 -0.049721 -0.024077 0.474377 13 C 0.000187 0.000461 -0.112875 0.438428 0.003386 0.000554 14 H -0.000016 0.000398 -0.042365 0.407690 -0.002377 0.002273 15 H 0.000000 -0.000011 0.003386 -0.044479 -0.000062 -0.000042 16 H -0.000011 -0.000005 0.000555 -0.049728 -0.000042 0.001855 13 14 15 16 1 C 0.093345 0.000216 -0.010547 -0.021007 2 C -0.055806 0.000010 0.001083 -0.006388 3 H -0.010555 -0.000016 -0.000292 -0.000563 4 H -0.020997 0.000397 -0.000562 0.000959 5 C -0.018447 0.000216 0.000187 0.000461 6 H 0.000217 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112875 -0.042365 0.003386 0.000555 10 C 0.438428 0.407690 -0.044479 -0.049728 11 H 0.003386 -0.002377 -0.000062 -0.000042 12 H 0.000554 0.002273 -0.000042 0.001855 13 C 5.373117 -0.042360 0.387641 0.397087 14 H -0.042360 0.468689 -0.002376 0.002273 15 H 0.387641 -0.002376 0.471757 -0.024073 16 H 0.397087 0.002273 -0.024073 0.474387 Mulliken atomic charges: 1 1 C -0.433401 2 C -0.225066 3 H 0.218427 4 H 0.223842 5 C -0.433392 6 H 0.207335 7 H 0.218414 8 H 0.223850 9 C -0.433388 10 C -0.225088 11 H 0.218407 12 H 0.223847 13 C -0.433383 14 H 0.207345 15 H 0.218408 16 H 0.223844 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008868 2 C -0.017731 5 C 0.008872 9 C 0.008865 10 C -0.017743 13 C 0.008869 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6421 ZZ= -36.8762 XY= -0.0055 XZ= 2.0263 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4107 YY= 3.3224 ZZ= 2.0883 XY= -0.0055 XZ= 2.0263 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0014 YYY= -0.0004 ZZZ= -0.0002 XYY= -0.0002 XXY= 0.0000 XXZ= -0.0011 XZZ= 0.0002 YZZ= 0.0000 YYZ= 0.0005 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6451 YYYY= -308.2084 ZZZZ= -86.4993 XXXY= -0.0375 XXXZ= 13.2414 YYYX= -0.0130 YYYZ= 0.0067 ZZZX= 2.6569 ZZZY= 0.0010 XXYY= -111.4817 XXZZ= -73.4641 YYZZ= -68.8246 XXYZ= 0.0022 YYXZ= 4.0261 ZZXY= -0.0010 N-N= 2.317596542134D+02 E-N=-1.001860164071D+03 KE= 2.312267224512D+02 1|1|UNPC-CHWS-LAP17|FTS|RHF|3-21G|C6H10|NFS08|13-Feb-2011|0||# opt=(ca lcfc,ts,noeigen) freq hf/3-21g geom=connectivity||chair_ts_berny||0,1| C,-4.8019518383,2.1485335895,-0.5356146562|C,-4.0802581073,3.068036701 ,0.2152087937|H,-5.8062593976,2.3926618771,-0.8346889395|H,-4.27833164 18,1.528333231,-1.2393031651|C,-2.7982690355,2.7662437854,0.6572950546 |H,-4.6217178529,3.8481076425,0.7209431551|H,-2.2749288002,3.481353284 8,1.2676122559|H,-2.1553248815,2.1827123298,0.0247880551|C,-3.15891678 69,1.3138705737,2.014896125|C,-3.8805234879,0.3943054599,1.2640842363| H,-2.1546445751,1.0697097035,2.3141973379|H,-3.6825741055,1.9342108045 ,2.7184234673|C,-5.1625480051,0.6962022028,0.8219847026|H,-3.339000190 3,-0.3858021098,0.758486855|H,-5.6859675993,-0.0189448358,0.2117820205 |H,-5.8054282548,1.2797357101,1.4546047119||Version=IA32W-G09RevB.01|S tate=1-A|HF=-231.6193225|RMSD=4.045e-009|RMSF=1.420e-005|Dipole=-0.000 0066,-0.0000094,0.0000304|Quadrupole=2.1128228,-1.3599387,-0.7528841,- 0.6827528,0.9535837,3.1306445|PG=C01 [X(C6H10)]||@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 2 minutes 34.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 13 16:54:01 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; -------------- chair_ts_berny -------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\nfs08\Y3 Computational\Module3\Part1\Cope\chair_ts_berny.chk Charge = 0 Multiplicity = 1 C,0,-4.8019518383,2.1485335895,-0.5356146562 C,0,-4.0802581073,3.068036701,0.2152087937 H,0,-5.8062593976,2.3926618771,-0.8346889395 H,0,-4.2783316418,1.528333231,-1.2393031651 C,0,-2.7982690355,2.7662437854,0.6572950546 H,0,-4.6217178529,3.8481076425,0.7209431551 H,0,-2.2749288002,3.4813532848,1.2676122559 H,0,-2.1553248815,2.1827123298,0.0247880551 C,0,-3.1589167869,1.3138705737,2.014896125 C,0,-3.8805234879,0.3943054599,1.2640842363 H,0,-2.1546445751,1.0697097035,2.3141973379 H,0,-3.6825741055,1.9342108045,2.7184234673 C,0,-5.1625480051,0.6962022028,0.8219847026 H,0,-3.3390001903,-0.3858021098,0.758486855 H,0,-5.6859675993,-0.0189448358,0.2117820205 H,0,-5.8054282548,1.2797357101,1.4546047119 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(1,13) 2.0205 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.4572 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.3922 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.3892 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.0759 calculate D2E/DX2 analytically ! ! R9 R(2,10) 2.879 calculate D2E/DX2 analytically ! ! R10 R(2,13) 2.6768 calculate D2E/DX2 analytically ! ! R11 R(2,16) 2.7767 calculate D2E/DX2 analytically ! ! R12 R(3,13) 2.457 calculate D2E/DX2 analytically ! ! R13 R(4,10) 2.7769 calculate D2E/DX2 analytically ! ! R14 R(4,13) 2.3923 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R16 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(5,9) 2.0205 calculate D2E/DX2 analytically ! ! R18 R(5,10) 2.6769 calculate D2E/DX2 analytically ! ! R19 R(5,11) 2.4572 calculate D2E/DX2 analytically ! ! R20 R(5,12) 2.3922 calculate D2E/DX2 analytically ! ! R21 R(7,9) 2.4572 calculate D2E/DX2 analytically ! ! R22 R(8,9) 2.3922 calculate D2E/DX2 analytically ! ! R23 R(8,10) 2.7768 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R25 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R26 R(9,12) 1.0742 calculate D2E/DX2 analytically ! ! R27 R(10,13) 1.3893 calculate D2E/DX2 analytically ! ! R28 R(10,14) 1.0758 calculate D2E/DX2 analytically ! ! R29 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R30 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0083 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8768 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 127.3237 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.8214 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 87.0698 calculate D2E/DX2 analytically ! ! A6 A(3,1,16) 85.5328 calculate D2E/DX2 analytically ! ! A7 A(4,1,15) 82.2613 calculate D2E/DX2 analytically ! ! A8 A(4,1,16) 122.6676 calculate D2E/DX2 analytically ! ! A9 A(15,1,16) 43.5889 calculate D2E/DX2 analytically ! ! A10 A(1,2,5) 120.5022 calculate D2E/DX2 analytically ! ! A11 A(1,2,6) 118.197 calculate D2E/DX2 analytically ! ! A12 A(1,2,10) 67.559 calculate D2E/DX2 analytically ! ! A13 A(5,2,6) 118.187 calculate D2E/DX2 analytically ! ! A14 A(5,2,13) 96.2281 calculate D2E/DX2 analytically ! ! A15 A(5,2,16) 106.9407 calculate D2E/DX2 analytically ! ! A16 A(6,2,10) 122.4814 calculate D2E/DX2 analytically ! ! A17 A(6,2,13) 109.4159 calculate D2E/DX2 analytically ! ! A18 A(6,2,16) 86.8162 calculate D2E/DX2 analytically ! ! A19 A(10,2,16) 44.1426 calculate D2E/DX2 analytically ! ! A20 A(1,4,10) 73.4451 calculate D2E/DX2 analytically ! ! A21 A(2,5,7) 119.0093 calculate D2E/DX2 analytically ! ! A22 A(2,5,8) 118.878 calculate D2E/DX2 analytically ! ! A23 A(2,5,9) 101.8443 calculate D2E/DX2 analytically ! ! A24 A(2,5,11) 127.3206 calculate D2E/DX2 analytically ! ! A25 A(2,5,12) 90.4936 calculate D2E/DX2 analytically ! ! A26 A(7,5,8) 113.8218 calculate D2E/DX2 analytically ! ! A27 A(7,5,10) 131.0692 calculate D2E/DX2 analytically ! ! A28 A(7,5,11) 87.0761 calculate D2E/DX2 analytically ! ! A29 A(7,5,12) 85.5401 calculate D2E/DX2 analytically ! ! A30 A(8,5,11) 82.2534 calculate D2E/DX2 analytically ! ! A31 A(8,5,12) 122.6589 calculate D2E/DX2 analytically ! ! A32 A(10,5,11) 48.7962 calculate D2E/DX2 analytically ! ! A33 A(10,5,12) 49.2348 calculate D2E/DX2 analytically ! ! A34 A(11,5,12) 43.589 calculate D2E/DX2 analytically ! ! A35 A(7,9,8) 43.5891 calculate D2E/DX2 analytically ! ! A36 A(7,9,10) 127.3276 calculate D2E/DX2 analytically ! ! A37 A(7,9,11) 87.0756 calculate D2E/DX2 analytically ! ! A38 A(7,9,12) 82.2504 calculate D2E/DX2 analytically ! ! A39 A(8,9,11) 85.5414 calculate D2E/DX2 analytically ! ! A40 A(8,9,12) 122.6563 calculate D2E/DX2 analytically ! ! A41 A(10,9,11) 119.0079 calculate D2E/DX2 analytically ! ! A42 A(10,9,12) 118.8797 calculate D2E/DX2 analytically ! ! A43 A(11,9,12) 113.8186 calculate D2E/DX2 analytically ! ! A44 A(2,10,4) 44.1413 calculate D2E/DX2 analytically ! ! A45 A(2,10,8) 44.1417 calculate D2E/DX2 analytically ! ! A46 A(2,10,9) 67.5558 calculate D2E/DX2 analytically ! ! A47 A(2,10,14) 122.4872 calculate D2E/DX2 analytically ! ! A48 A(4,10,5) 59.4498 calculate D2E/DX2 analytically ! ! A49 A(4,10,8) 54.8051 calculate D2E/DX2 analytically ! ! A50 A(4,10,9) 106.9363 calculate D2E/DX2 analytically ! ! A51 A(4,10,14) 86.8221 calculate D2E/DX2 analytically ! ! A52 A(5,10,13) 96.2231 calculate D2E/DX2 analytically ! ! A53 A(5,10,14) 109.4195 calculate D2E/DX2 analytically ! ! A54 A(8,10,13) 106.9382 calculate D2E/DX2 analytically ! ! A55 A(8,10,14) 86.821 calculate D2E/DX2 analytically ! ! A56 A(9,10,13) 120.4943 calculate D2E/DX2 analytically ! ! A57 A(9,10,14) 118.1963 calculate D2E/DX2 analytically ! ! A58 A(13,10,14) 118.1965 calculate D2E/DX2 analytically ! ! A59 A(1,13,10) 101.8483 calculate D2E/DX2 analytically ! ! A60 A(2,13,3) 48.7982 calculate D2E/DX2 analytically ! ! A61 A(2,13,4) 49.2344 calculate D2E/DX2 analytically ! ! A62 A(2,13,15) 131.0759 calculate D2E/DX2 analytically ! ! A63 A(3,13,4) 43.5897 calculate D2E/DX2 analytically ! ! A64 A(3,13,10) 127.3264 calculate D2E/DX2 analytically ! ! A65 A(3,13,15) 87.0812 calculate D2E/DX2 analytically ! ! A66 A(3,13,16) 82.2545 calculate D2E/DX2 analytically ! ! A67 A(4,13,15) 85.5462 calculate D2E/DX2 analytically ! ! A68 A(4,13,16) 122.66 calculate D2E/DX2 analytically ! ! A69 A(10,13,15) 119.0076 calculate D2E/DX2 analytically ! ! A70 A(10,13,16) 118.8733 calculate D2E/DX2 analytically ! ! A71 A(15,13,16) 113.8212 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 177.7645 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 18.068 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,10) 134.0339 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) -35.8059 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) 164.4977 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,10) -79.5364 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,5) 67.3216 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,6) -92.3749 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,10) 23.591 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,10) 79.446 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,10) -132.4666 calculate D2E/DX2 analytically ! ! D12 D(15,1,4,10) -49.1504 calculate D2E/DX2 analytically ! ! D13 D(16,1,4,10) -31.9835 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,7) -177.7706 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,8) 35.795 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,9) -68.4657 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,11) -67.3197 calculate D2E/DX2 analytically ! ! D18 D(1,2,5,12) -92.5974 calculate D2E/DX2 analytically ! ! D19 D(6,2,5,7) -18.0722 calculate D2E/DX2 analytically ! ! D20 D(6,2,5,8) -164.5065 calculate D2E/DX2 analytically ! ! D21 D(6,2,5,9) 91.2327 calculate D2E/DX2 analytically ! ! D22 D(6,2,5,11) 92.3788 calculate D2E/DX2 analytically ! ! D23 D(6,2,5,12) 67.1011 calculate D2E/DX2 analytically ! ! D24 D(13,2,5,7) -134.0403 calculate D2E/DX2 analytically ! ! D25 D(13,2,5,8) 79.5253 calculate D2E/DX2 analytically ! ! D26 D(13,2,5,9) -24.7354 calculate D2E/DX2 analytically ! ! D27 D(13,2,5,11) -23.5894 calculate D2E/DX2 analytically ! ! D28 D(13,2,5,12) -48.8671 calculate D2E/DX2 analytically ! ! D29 D(16,2,5,7) -113.6597 calculate D2E/DX2 analytically ! ! D30 D(16,2,5,8) 99.9059 calculate D2E/DX2 analytically ! ! D31 D(16,2,5,9) -4.3548 calculate D2E/DX2 analytically ! ! D32 D(16,2,5,11) -3.2088 calculate D2E/DX2 analytically ! ! D33 D(16,2,5,12) -28.4864 calculate D2E/DX2 analytically ! ! D34 D(1,2,10,4) 28.5756 calculate D2E/DX2 analytically ! ! D35 D(1,2,10,8) 111.3055 calculate D2E/DX2 analytically ! ! D36 D(1,2,10,9) -179.9967 calculate D2E/DX2 analytically ! ! D37 D(1,2,10,14) 69.9416 calculate D2E/DX2 analytically ! ! D38 D(6,2,10,4) 138.6411 calculate D2E/DX2 analytically ! ! D39 D(6,2,10,8) -138.6291 calculate D2E/DX2 analytically ! ! D40 D(6,2,10,9) -69.9313 calculate D2E/DX2 analytically ! ! D41 D(6,2,10,14) -179.993 calculate D2E/DX2 analytically ! ! D42 D(16,2,10,4) 97.2741 calculate D2E/DX2 analytically ! ! D43 D(16,2,10,8) -179.996 calculate D2E/DX2 analytically ! ! D44 D(16,2,10,9) -111.2982 calculate D2E/DX2 analytically ! ! D45 D(16,2,10,14) 138.6401 calculate D2E/DX2 analytically ! ! D46 D(5,2,13,3) -154.9823 calculate D2E/DX2 analytically ! ! D47 D(5,2,13,4) -96.0624 calculate D2E/DX2 analytically ! ! D48 D(5,2,13,15) -123.5073 calculate D2E/DX2 analytically ! ! D49 D(6,2,13,3) 82.1793 calculate D2E/DX2 analytically ! ! D50 D(6,2,13,4) 141.0992 calculate D2E/DX2 analytically ! ! D51 D(6,2,13,15) 113.6543 calculate D2E/DX2 analytically ! ! D52 D(13,2,16,1) -51.7247 calculate D2E/DX2 analytically ! ! D53 D(1,4,10,2) -36.6172 calculate D2E/DX2 analytically ! ! D54 D(1,4,10,5) -67.8791 calculate D2E/DX2 analytically ! ! D55 D(1,4,10,8) -94.3292 calculate D2E/DX2 analytically ! ! D56 D(1,4,10,9) -64.1387 calculate D2E/DX2 analytically ! ! D57 D(1,4,10,14) 177.3215 calculate D2E/DX2 analytically ! ! D58 D(7,5,10,4) 172.3913 calculate D2E/DX2 analytically ! ! D59 D(7,5,10,13) 123.5019 calculate D2E/DX2 analytically ! ! D60 D(7,5,10,14) -113.6502 calculate D2E/DX2 analytically ! ! D61 D(11,5,10,4) -156.1361 calculate D2E/DX2 analytically ! ! D62 D(11,5,10,13) 154.9745 calculate D2E/DX2 analytically ! ! D63 D(11,5,10,14) -82.1776 calculate D2E/DX2 analytically ! ! D64 D(12,5,10,4) 144.9443 calculate D2E/DX2 analytically ! ! D65 D(12,5,10,13) 96.0548 calculate D2E/DX2 analytically ! ! D66 D(12,5,10,14) -141.0973 calculate D2E/DX2 analytically ! ! D67 D(5,8,9,10) 116.282 calculate D2E/DX2 analytically ! ! D68 D(7,9,10,2) -23.5912 calculate D2E/DX2 analytically ! ! D69 D(7,9,10,4) -3.2151 calculate D2E/DX2 analytically ! ! D70 D(7,9,10,13) -67.3212 calculate D2E/DX2 analytically ! ! D71 D(7,9,10,14) 92.3802 calculate D2E/DX2 analytically ! ! D72 D(11,9,10,2) -134.046 calculate D2E/DX2 analytically ! ! D73 D(11,9,10,4) -113.6698 calculate D2E/DX2 analytically ! ! D74 D(11,9,10,13) -177.7759 calculate D2E/DX2 analytically ! ! D75 D(11,9,10,14) -18.0745 calculate D2E/DX2 analytically ! ! D76 D(12,9,10,2) 79.526 calculate D2E/DX2 analytically ! ! D77 D(12,9,10,4) 99.9021 calculate D2E/DX2 analytically ! ! D78 D(12,9,10,13) 35.796 calculate D2E/DX2 analytically ! ! D79 D(12,9,10,14) -164.5026 calculate D2E/DX2 analytically ! ! D80 D(5,10,13,1) 24.7375 calculate D2E/DX2 analytically ! ! D81 D(5,10,13,3) 23.5886 calculate D2E/DX2 analytically ! ! D82 D(5,10,13,15) 134.0506 calculate D2E/DX2 analytically ! ! D83 D(5,10,13,16) -79.5278 calculate D2E/DX2 analytically ! ! D84 D(8,10,13,1) 4.3598 calculate D2E/DX2 analytically ! ! D85 D(8,10,13,3) 3.2109 calculate D2E/DX2 analytically ! ! D86 D(8,10,13,15) 113.673 calculate D2E/DX2 analytically ! ! D87 D(8,10,13,16) -99.9055 calculate D2E/DX2 analytically ! ! D88 D(9,10,13,1) 68.466 calculate D2E/DX2 analytically ! ! D89 D(9,10,13,3) 67.3171 calculate D2E/DX2 analytically ! ! D90 D(9,10,13,15) 177.7791 calculate D2E/DX2 analytically ! ! D91 D(9,10,13,16) -35.7993 calculate D2E/DX2 analytically ! ! D92 D(14,10,13,1) -91.2353 calculate D2E/DX2 analytically ! ! D93 D(14,10,13,3) -92.3843 calculate D2E/DX2 analytically ! ! D94 D(14,10,13,15) 18.0778 calculate D2E/DX2 analytically ! ! D95 D(14,10,13,16) 164.4994 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 -4.801952 2.148534 -0.535615 2 6 0 -4.080258 3.068037 0.215209 3 1 0 -5.806259 2.392662 -0.834689 4 1 0 -4.278332 1.528333 -1.239303 5 6 0 -2.798269 2.766244 0.657295 6 1 0 -4.621718 3.848108 0.720943 7 1 0 -2.274929 3.481353 1.267612 8 1 0 -2.155325 2.182712 0.024788 9 6 0 -3.158917 1.313871 2.014896 10 6 0 -3.880523 0.394305 1.264084 11 1 0 -2.154645 1.069710 2.314197 12 1 0 -3.682574 1.934211 2.718423 13 6 0 -5.162548 0.696202 0.821985 14 1 0 -3.339000 -0.385802 0.758487 15 1 0 -5.685968 -0.018945 0.211782 16 1 0 -5.805428 1.279736 1.454605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389267 0.000000 3 H 1.075954 2.130140 0.000000 4 H 1.074246 2.127328 1.801483 0.000000 5 C 2.412332 1.389250 3.378400 2.705567 0.000000 6 H 2.121314 1.075852 2.437509 3.056441 2.121190 7 H 3.378444 2.130164 4.251496 3.756665 1.075990 8 H 2.705523 2.127305 3.756608 2.556031 1.074221 9 C 3.146638 2.676722 4.036378 3.448028 2.020528 10 C 2.676801 2.879040 3.479474 2.776908 2.676856 11 H 4.036524 3.479519 4.999998 4.165063 2.457195 12 H 3.447855 2.776652 4.164712 4.022843 2.392180 13 C 2.020488 2.676776 2.457012 2.392319 3.146746 14 H 3.199654 3.574020 4.042949 2.921887 3.199691 15 H 2.457244 3.479622 2.631619 2.545812 4.036652 16 H 2.392227 2.776749 2.545480 3.106600 3.447958 6 7 8 9 10 6 H 0.000000 7 H 2.437370 0.000000 8 H 3.056349 1.801495 0.000000 9 C 3.199447 2.457204 2.392198 0.000000 10 C 3.573950 3.479628 2.776790 1.389257 0.000000 11 H 4.042821 2.631698 2.545618 1.075992 2.130156 12 H 2.921458 2.545578 3.106431 1.074239 2.127345 13 C 3.199565 4.036582 3.447989 2.412279 1.389309 14 H 4.424112 4.043062 2.921758 2.121292 1.075846 15 H 4.043015 5.000205 4.165057 3.378402 2.130198 16 H 2.921637 4.164914 4.022810 2.705386 2.127332 11 12 13 14 15 11 H 0.000000 12 H 1.801480 0.000000 13 C 3.378415 2.705452 0.000000 14 H 2.437509 3.056445 2.121342 0.000000 15 H 4.251536 3.756548 1.075988 2.437566 0.000000 16 H 3.756492 2.555794 1.074251 3.056446 1.801513 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 0.976385 1.206700 -0.256795 2 6 0 1.412458 0.000778 0.277672 3 1 0 1.299454 2.126448 0.198583 4 1 0 0.822132 1.278480 -1.317482 5 6 0 0.977789 -1.205631 -0.256795 6 1 0 1.804288 0.000906 1.279633 7 1 0 1.302005 -2.125047 0.198519 8 1 0 0.823447 -1.277551 -1.317436 9 6 0 -0.976373 -1.206654 0.256805 10 6 0 -1.412502 -0.000794 -0.277730 11 1 0 -1.299587 -2.126476 -0.198408 12 1 0 -0.821920 -1.278359 1.317462 13 6 0 -0.977738 1.205624 0.256794 14 1 0 -1.804431 -0.001034 -1.279646 15 1 0 -1.302048 2.125059 -0.198412 16 1 0 -0.823450 1.277435 1.317479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907670 4.0336283 2.4716785 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7596542134 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\icfs16.cc.ic.ac.uk\nfs08\Y3 Computational\Module3\Part1\Cope\chair_ts_berny.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322461 A.U. after 1 cycles Convg = 0.8773D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.13D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.28D-10 5.51D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.82D-11 1.36D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.75D-12 3.99D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.81D-14 7.46D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-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 9.27D-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= 7.12D-12 5.57D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.88D-08. Inverted reduced A of dimension 298 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03225 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50794 -0.50752 -0.50298 Alpha occ. eigenvalues -- -0.47903 -0.33708 -0.28106 Alpha virt. eigenvalues -- 0.14416 0.20675 0.28002 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33095 0.34108 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57355 0.88003 0.88843 0.89370 Alpha virt. eigenvalues -- 0.93601 0.97944 0.98264 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09162 1.12134 1.14692 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29577 1.31546 1.33179 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45976 1.48860 1.61265 1.62744 1.67685 Alpha virt. eigenvalues -- 1.77721 1.95837 2.00059 2.28239 2.30811 Alpha virt. eigenvalues -- 2.75420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373100 0.438443 0.387643 0.397088 -0.112854 -0.042362 2 C 0.438443 5.303761 -0.044486 -0.049725 0.438468 0.407691 3 H 0.387643 -0.044486 0.471750 -0.024073 0.003386 -0.002377 4 H 0.397088 -0.049725 -0.024073 0.474372 0.000554 0.002273 5 C -0.112854 0.438468 0.003386 0.000554 5.373143 -0.042384 6 H -0.042362 0.407691 -0.002377 0.002273 -0.042384 0.468717 7 H 0.003385 -0.044484 -0.000062 -0.000042 0.387647 -0.002378 8 H 0.000557 -0.049727 -0.000042 0.001854 0.397088 0.002274 9 C -0.018453 -0.055813 0.000187 0.000460 0.093271 0.000216 10 C -0.055802 -0.052652 0.001084 -0.006386 -0.055793 0.000010 11 H 0.000187 0.001083 0.000000 -0.000011 -0.010545 -0.000016 12 H 0.000461 -0.006392 -0.000011 -0.000005 -0.021006 0.000398 13 C 0.093345 -0.055806 -0.010555 -0.020997 -0.018447 0.000217 14 H 0.000216 0.000010 -0.000016 0.000397 0.000216 0.000004 15 H -0.010547 0.001083 -0.000292 -0.000562 0.000187 -0.000016 16 H -0.021007 -0.006388 -0.000563 0.000959 0.000461 0.000398 7 8 9 10 11 12 1 C 0.003385 0.000557 -0.018453 -0.055802 0.000187 0.000461 2 C -0.044484 -0.049727 -0.055813 -0.052652 0.001083 -0.006392 3 H -0.000062 -0.000042 0.000187 0.001084 0.000000 -0.000011 4 H -0.000042 0.001854 0.000460 -0.006386 -0.000011 -0.000005 5 C 0.387647 0.397088 0.093271 -0.055793 -0.010545 -0.021006 6 H -0.002378 0.002274 0.000216 0.000010 -0.000016 0.000398 7 H 0.471751 -0.024073 -0.010546 0.001083 -0.000292 -0.000563 8 H -0.024073 0.474370 -0.021002 -0.006388 -0.000563 0.000959 9 C -0.010546 -0.021002 5.373149 0.438482 0.387644 0.397092 10 C 0.001083 -0.006388 0.438482 5.303746 -0.044484 -0.049721 11 H -0.000292 -0.000563 0.387644 -0.044484 0.471763 -0.024077 12 H -0.000563 0.000959 0.397092 -0.049721 -0.024077 0.474377 13 C 0.000187 0.000461 -0.112875 0.438428 0.003386 0.000554 14 H -0.000016 0.000398 -0.042365 0.407690 -0.002377 0.002273 15 H 0.000000 -0.000011 0.003386 -0.044479 -0.000062 -0.000042 16 H -0.000011 -0.000005 0.000555 -0.049728 -0.000042 0.001855 13 14 15 16 1 C 0.093345 0.000216 -0.010547 -0.021007 2 C -0.055806 0.000010 0.001083 -0.006388 3 H -0.010555 -0.000016 -0.000292 -0.000563 4 H -0.020997 0.000397 -0.000562 0.000959 5 C -0.018447 0.000216 0.000187 0.000461 6 H 0.000217 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112875 -0.042365 0.003386 0.000555 10 C 0.438428 0.407690 -0.044479 -0.049728 11 H 0.003386 -0.002377 -0.000062 -0.000042 12 H 0.000554 0.002273 -0.000042 0.001855 13 C 5.373117 -0.042360 0.387641 0.397087 14 H -0.042360 0.468689 -0.002376 0.002273 15 H 0.387641 -0.002376 0.471757 -0.024073 16 H 0.397087 0.002273 -0.024073 0.474387 Mulliken atomic charges: 1 1 C -0.433401 2 C -0.225066 3 H 0.218427 4 H 0.223842 5 C -0.433392 6 H 0.207335 7 H 0.218414 8 H 0.223850 9 C -0.433388 10 C -0.225088 11 H 0.218407 12 H 0.223847 13 C -0.433383 14 H 0.207345 15 H 0.218408 16 H 0.223844 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008868 2 C -0.017731 5 C 0.008872 9 C 0.008865 10 C -0.017743 13 C 0.008869 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084136 2 C -0.212406 3 H 0.018028 4 H -0.009708 5 C 0.084175 6 H 0.027448 7 H 0.018027 8 H -0.009704 9 C 0.084146 10 C -0.212424 11 H 0.018024 12 H -0.009711 13 C 0.084214 14 H 0.027469 15 H 0.018009 16 H -0.009721 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092455 2 C -0.184959 3 H 0.000000 4 H 0.000000 5 C 0.092497 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092459 10 C -0.184955 11 H 0.000000 12 H 0.000000 13 C 0.092502 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6421 ZZ= -36.8762 XY= -0.0055 XZ= 2.0263 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4107 YY= 3.3224 ZZ= 2.0883 XY= -0.0055 XZ= 2.0263 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0014 YYY= -0.0004 ZZZ= -0.0002 XYY= -0.0002 XXY= 0.0000 XXZ= -0.0011 XZZ= 0.0002 YZZ= 0.0000 YYZ= 0.0005 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6451 YYYY= -308.2084 ZZZZ= -86.4993 XXXY= -0.0375 XXXZ= 13.2414 YYYX= -0.0130 YYYZ= 0.0067 ZZZX= 2.6569 ZZZY= 0.0010 XXYY= -111.4817 XXZZ= -73.4641 YYZZ= -68.8246 XXYZ= 0.0022 YYXZ= 4.0261 ZZXY= -0.0010 N-N= 2.317596542134D+02 E-N=-1.001860164123D+03 KE= 2.312267224723D+02 Exact polarizability: 64.160 -0.006 70.940 5.802 0.003 49.764 Approx polarizability: 63.865 -0.005 69.192 7.399 0.004 45.876 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 --- -817.9664 -2.2982 -0.0005 -0.0004 0.0007 1.6953 Low frequencies --- 2.6438 209.5494 395.9823 ****** 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 -- -817.9664 209.5494 395.9823 Red. masses -- 9.8851 2.2190 6.7653 Frc consts -- 3.8967 0.0574 0.6250 IR Inten -- 5.8553 1.5756 0.0000 Raman Activ -- 0.0000 0.0000 16.9248 Depolar (P) -- 0.1998 0.7247 0.3836 Depolar (U) -- 0.3330 0.8403 0.5545 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 3 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 4 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -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 -0.03 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 10 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 11 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 12 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 13 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 14 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 15 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 16 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.1942 422.0701 497.1010 Red. masses -- 4.3763 1.9979 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3542 0.0000 Raman Activ -- 17.2233 0.0000 3.8795 Depolar (P) -- 0.7500 0.5003 0.5426 Depolar (U) -- 0.8571 0.6670 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 3 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 4 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 5 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 11 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 12 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 13 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.1024 574.8258 876.1775 Red. masses -- 1.5775 2.6374 1.6029 Frc consts -- 0.2592 0.5134 0.7250 IR Inten -- 1.2910 0.0000 171.6713 Raman Activ -- 0.0000 36.2056 0.0029 Depolar (P) -- 0.6864 0.7495 0.7188 Depolar (U) -- 0.8141 0.8568 0.8364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 2 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.01 3 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 4 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 5 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 6 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.32 0.00 0.17 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 9 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 10 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 11 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.37 0.03 0.12 12 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 13 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 14 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.34 0.00 0.18 15 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.37 -0.03 0.12 16 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.6332 905.1862 909.6447 Red. masses -- 1.3912 1.1815 1.1447 Frc consts -- 0.6299 0.5704 0.5581 IR Inten -- 0.0518 30.2019 0.0001 Raman Activ -- 9.7493 0.0000 0.7408 Depolar (P) -- 0.7223 0.7500 0.7500 Depolar (U) -- 0.8388 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 2 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 3 1 0.31 0.02 -0.16 -0.42 0.02 0.17 0.21 0.11 -0.26 4 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 5 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 6 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 7 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 -0.21 0.11 0.26 8 1 -0.14 0.06 0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 9 6 -0.01 -0.03 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 10 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 11 1 -0.30 -0.02 0.15 -0.42 0.02 0.17 -0.21 -0.11 0.25 12 1 0.13 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 -0.41 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 15 1 -0.30 0.02 0.15 0.42 0.02 -0.17 0.21 -0.11 -0.25 16 1 0.13 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.1514 1087.1547 1097.1253 Red. masses -- 1.2973 1.9465 1.2732 Frc consts -- 0.7939 1.3555 0.9029 IR Inten -- 3.4793 0.0001 38.4054 Raman Activ -- 0.0000 36.3862 0.0001 Depolar (P) -- 0.2217 0.1283 0.0829 Depolar (U) -- 0.3629 0.2274 0.1530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 2 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 3 1 0.01 0.15 -0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 4 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.25 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 -0.01 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 8 1 0.24 -0.29 -0.10 -0.03 -0.09 0.01 0.25 -0.08 -0.05 9 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 10 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 11 1 0.01 0.15 -0.23 0.14 0.22 -0.28 -0.12 -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 -0.02 0.15 0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 16 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.3960 1135.3353 1137.2805 Red. masses -- 1.0524 1.7029 1.0261 Frc consts -- 0.7604 1.2933 0.7820 IR Inten -- 0.0000 4.2855 2.7758 Raman Activ -- 3.5593 0.0000 0.0000 Depolar (P) -- 0.7500 0.7413 0.4663 Depolar (U) -- 0.8571 0.8514 0.6360 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 -0.10 -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 -0.10 -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 -- 1164.8901 1221.9638 1247.3149 Red. masses -- 1.2574 1.1709 1.2330 Frc consts -- 1.0053 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9743 12.5889 7.7110 Depolar (P) -- 0.6641 0.0862 0.7500 Depolar (U) -- 0.7982 0.1587 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 2 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 3 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 4 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 5 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 6 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 7 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 8 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 10 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 11 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 12 1 -0.16 0.00 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 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1267.1150 1367.7920 1391.5290 Red. masses -- 1.3422 1.4595 1.8722 Frc consts -- 1.2697 1.6088 2.1359 IR Inten -- 6.2106 2.9356 0.0000 Raman Activ -- 0.0000 0.0000 23.8845 Depolar (P) -- 0.2555 0.6734 0.2106 Depolar (U) -- 0.4070 0.8048 0.3480 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 0.07 0.19 -0.19 0.02 0.19 -0.39 0.03 13 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8261 1414.3875 1575.1964 Red. masses -- 1.3655 1.9621 1.4008 Frc consts -- 1.6037 2.3126 2.0478 IR Inten -- 0.0001 1.1719 4.9094 Raman Activ -- 26.1145 0.0021 0.0000 Depolar (P) -- 0.7500 0.7500 0.6629 Depolar (U) -- 0.8571 0.8571 0.7973 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 4 1 0.08 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 5 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 6 1 0.00 0.62 0.00 0.03 0.01 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 -0.03 -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 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9353 1677.6869 1679.4419 Red. masses -- 1.2441 1.4321 1.2231 Frc consts -- 1.8905 2.3749 2.0326 IR Inten -- 0.0000 0.1987 11.5263 Raman Activ -- 18.3189 0.0006 0.0010 Depolar (P) -- 0.7500 0.7500 0.7458 Depolar (U) -- 0.8571 0.8571 0.8544 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 0.33 0.05 13 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 15 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 16 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.32 0.05 31 32 33 A A A Frequencies -- 1680.6857 1731.9680 3299.2626 Red. masses -- 1.2186 2.5164 1.0604 Frc consts -- 2.0280 4.4474 6.8009 IR Inten -- 0.0006 0.0000 18.9815 Raman Activ -- 18.7483 3.3352 0.1321 Depolar (P) -- 0.7470 0.7500 0.6133 Depolar (U) -- 0.8552 0.8571 0.7603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 2 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 0.32 0.03 -0.02 0.22 0.10 0.30 0.16 4 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.24 5 6 -0.01 -0.06 -0.03 0.02 0.12 0.03 -0.01 0.03 0.01 6 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 7 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.11 -0.33 0.17 8 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.27 9 6 0.01 -0.06 0.03 0.02 -0.11 0.03 -0.01 -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 0.11 0.34 0.17 12 1 0.07 0.33 0.05 0.04 0.32 0.06 -0.05 0.01 -0.27 13 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 14 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 15 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.11 -0.31 0.16 16 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.24 34 35 36 A A A Frequencies -- 3299.7493 3304.0563 3306.1102 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7928 6.8398 6.8076 IR Inten -- 0.0497 0.0065 42.1119 Raman Activ -- 48.5070 148.7136 0.0203 Depolar (P) -- 0.7498 0.2695 0.3135 Depolar (U) -- 0.8570 0.4245 0.4773 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 0.11 0.33 0.17 -0.10 -0.30 -0.15 -0.11 -0.32 -0.17 4 1 -0.05 0.01 -0.33 0.04 -0.01 0.23 0.06 -0.02 0.34 5 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 6 1 0.00 0.00 -0.01 0.15 0.00 0.36 0.00 0.00 0.00 7 1 -0.10 0.30 -0.16 -0.10 0.30 -0.15 0.11 -0.31 0.16 8 1 0.05 0.01 0.31 0.04 0.01 0.23 -0.06 -0.02 -0.33 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 11 1 -0.10 -0.31 -0.16 0.10 0.30 0.15 -0.11 -0.30 -0.16 12 1 0.05 -0.01 0.31 -0.04 0.01 -0.23 0.05 -0.01 0.33 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 -0.35 0.00 0.00 0.00 15 1 0.12 -0.34 0.18 0.10 -0.28 0.15 0.11 -0.31 0.16 16 1 -0.06 -0.01 -0.34 -0.04 -0.01 -0.22 -0.05 -0.02 -0.33 37 38 39 A A A Frequencies -- 3316.9113 3319.4944 3372.5630 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0508 7.0350 7.4696 IR Inten -- 26.5630 0.0004 6.2666 Raman Activ -- 0.0079 320.2301 0.0152 Depolar (P) -- 0.0794 0.1413 0.7021 Depolar (U) -- 0.1471 0.2476 0.8250 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 3 1 0.02 0.08 0.04 0.04 0.12 0.06 0.10 0.29 0.14 4 1 -0.04 0.01 -0.22 -0.04 0.01 -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 0.58 0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.02 -0.08 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 8 1 -0.04 -0.01 -0.22 -0.04 -0.01 -0.26 -0.06 -0.03 -0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 11 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 12 1 -0.04 0.01 -0.21 0.04 -0.01 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 0.29 -0.14 16 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.1908 3378.5490 3383.0638 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4942 7.4892 7.4998 IR Inten -- 0.0090 0.0011 43.2456 Raman Activ -- 124.8423 93.2943 0.0254 Depolar (P) -- 0.6431 0.7498 0.6495 Depolar (U) -- 0.7828 0.8570 0.7875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.09 0.27 0.13 0.10 0.29 0.14 -0.09 -0.27 -0.13 4 1 0.05 -0.03 0.33 0.06 -0.03 0.39 -0.06 0.03 -0.37 5 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 6 1 0.06 0.00 0.16 0.00 0.00 0.01 -0.07 0.00 -0.16 7 1 0.10 -0.29 0.14 -0.09 0.27 -0.13 -0.09 0.27 -0.13 8 1 0.06 0.03 0.36 -0.05 -0.03 -0.37 -0.06 -0.03 -0.37 9 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 10 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 11 1 -0.09 -0.28 -0.13 -0.10 -0.28 -0.14 -0.09 -0.27 -0.13 12 1 -0.06 0.03 -0.34 -0.06 0.03 -0.38 -0.06 0.03 -0.36 13 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.16 0.00 0.00 -0.01 -0.06 0.00 -0.16 15 1 -0.10 0.30 -0.14 0.09 -0.26 0.13 -0.09 0.26 -0.13 16 1 -0.06 -0.03 -0.37 0.05 0.02 0.36 -0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 393.12411 447.42377 730.16827 X 0.99990 -0.00037 0.01382 Y 0.00037 1.00000 0.00001 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19358 0.11862 Rotational constants (GHZ): 4.59077 4.03363 2.47168 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.7 (Joules/Mol) 95.77215 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.49 569.73 603.13 607.26 715.22 (Kelvin) 759.82 827.05 1260.62 1261.28 1302.36 1308.77 1466.33 1564.17 1578.52 1593.29 1633.49 1636.29 1676.01 1758.13 1794.61 1823.09 1967.95 2002.10 2031.30 2034.99 2266.35 2310.58 2413.81 2416.34 2418.13 2491.91 4746.90 4747.60 4753.79 4756.75 4772.29 4776.01 4852.36 4860.46 4860.97 4867.47 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 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 97.358 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 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813515D-57 -57.089635 -131.453742 Total V=0 0.129346D+14 13.111754 30.190930 Vib (Bot) 0.216963D-69 -69.663614 -160.406399 Vib (Bot) 1 0.947997D+00 -0.023193 -0.053404 Vib (Bot) 2 0.451432D+00 -0.345408 -0.795331 Vib (Bot) 3 0.419131D+00 -0.377650 -0.869571 Vib (Bot) 4 0.415360D+00 -0.381575 -0.878609 Vib (Bot) 5 0.331473D+00 -0.479552 -1.104209 Vib (Bot) 6 0.303372D+00 -0.518024 -1.192795 Vib (Bot) 7 0.266465D+00 -0.574360 -1.322512 Vib (V=0) 0.344965D+01 0.537775 1.238272 Vib (V=0) 1 0.157177D+01 0.196390 0.452204 Vib (V=0) 2 0.117364D+01 0.069535 0.160110 Vib (V=0) 3 0.115243D+01 0.061616 0.141877 Vib (V=0) 4 0.115002D+01 0.060705 0.139778 Vib (V=0) 5 0.109990D+01 0.041351 0.095215 Vib (V=0) 6 0.108484D+01 0.035365 0.081430 Vib (V=0) 7 0.106657D+01 0.027990 0.064450 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128287D+06 5.108182 11.762024 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002683 -0.000027861 0.000026460 2 6 0.000023642 0.000012295 -0.000007867 3 1 -0.000020512 0.000012896 -0.000018501 4 1 -0.000001037 0.000007536 0.000002704 5 6 -0.000009873 -0.000005276 0.000003389 6 1 -0.000010722 -0.000006416 -0.000005444 7 1 0.000001229 -0.000000130 -0.000001093 8 1 0.000008201 0.000003041 -0.000013846 9 6 0.000020555 -0.000010798 0.000002877 10 6 -0.000044158 0.000031087 0.000023626 11 1 0.000001581 0.000001735 0.000000350 12 1 -0.000006118 -0.000014089 0.000002590 13 6 0.000035114 0.000004336 -0.000007841 14 1 -0.000001068 0.000003247 -0.000002262 15 1 -0.000003451 0.000002010 -0.000003769 16 1 0.000003935 -0.000013613 -0.000001372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044158 RMS 0.000014198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017791 RMS 0.000003242 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 --- -0.03034 0.00226 0.00594 0.00735 0.00805 Eigenvalues --- 0.00918 0.00983 0.01142 0.01247 0.01435 Eigenvalues --- 0.01588 0.01676 0.01780 0.01841 0.01975 Eigenvalues --- 0.02224 0.02355 0.02532 0.02841 0.03398 Eigenvalues --- 0.04159 0.05018 0.05325 0.06487 0.06865 Eigenvalues --- 0.07913 0.08736 0.10234 0.23247 0.23986 Eigenvalues --- 0.25535 0.27072 0.28622 0.28655 0.29727 Eigenvalues --- 0.30538 0.30622 0.34695 0.36475 0.38821 Eigenvalues --- 0.39124 0.40848 Eigenvectors required to have negative eigenvalues: R17 R4 R21 R12 R5 1 -0.31807 0.31332 -0.20777 0.20548 0.20420 R19 R14 R22 R6 R20 1 -0.20249 0.13135 -0.12831 0.12707 -0.12198 Angle between quadratic step and forces= 57.17 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005431 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62533 0.00000 0.00000 0.00000 0.00000 2.62534 R2 2.03326 0.00002 0.00000 0.00007 0.00007 2.03333 R3 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R4 3.81817 0.00000 0.00000 -0.00011 -0.00011 3.81806 R5 4.64352 0.00000 0.00000 -0.00021 -0.00021 4.64331 R6 4.52065 0.00000 0.00000 0.00005 0.00005 4.52070 R7 2.62530 0.00000 0.00000 0.00004 0.00004 2.62534 R8 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R9 5.44060 -0.00001 0.00000 -0.00005 -0.00005 5.44054 R10 5.05837 0.00000 0.00000 -0.00003 -0.00003 5.05834 R11 5.24730 0.00000 0.00000 0.00024 0.00024 5.24753 R12 4.64308 0.00001 0.00000 0.00023 0.00023 4.64331 R13 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R14 4.52083 0.00000 0.00000 -0.00013 -0.00013 4.52070 R15 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R16 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R17 3.81825 0.00000 0.00000 -0.00018 -0.00018 3.81806 R18 5.05853 0.00000 0.00000 -0.00018 -0.00018 5.05834 R19 4.64342 0.00000 0.00000 -0.00012 -0.00012 4.64331 R20 4.52056 0.00001 0.00000 0.00014 0.00014 4.52070 R21 4.64344 0.00000 0.00000 -0.00013 -0.00013 4.64331 R22 4.52060 0.00001 0.00000 0.00010 0.00010 4.52070 R23 5.24737 0.00000 0.00000 0.00016 0.00016 5.24753 R24 2.62532 0.00000 0.00000 0.00002 0.00002 2.62534 R25 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R26 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R27 2.62541 -0.00002 0.00000 -0.00008 -0.00008 2.62534 R28 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R29 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R30 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 2.07709 0.00000 0.00000 -0.00001 -0.00001 2.07707 A2 2.07479 0.00000 0.00000 -0.00005 -0.00005 2.07474 A3 2.22222 0.00000 0.00000 0.00006 0.00006 2.22228 A4 1.98656 0.00000 0.00000 -0.00005 -0.00005 1.98651 A5 1.51965 0.00000 0.00000 0.00015 0.00015 1.51981 A6 1.49283 0.00000 0.00000 0.00014 0.00014 1.49297 A7 1.43573 0.00000 0.00000 -0.00005 -0.00005 1.43568 A8 2.14095 0.00000 0.00000 -0.00004 -0.00004 2.14092 A9 0.76077 0.00000 0.00000 0.00000 0.00000 0.76077 A10 2.10316 0.00000 0.00000 -0.00002 -0.00002 2.10314 A11 2.06293 0.00000 0.00000 -0.00010 -0.00010 2.06283 A12 1.17913 0.00000 0.00000 -0.00001 -0.00001 1.17911 A13 2.06275 0.00000 0.00000 0.00008 0.00008 2.06283 A14 1.67950 0.00000 0.00000 -0.00006 -0.00006 1.67943 A15 1.86647 0.00000 0.00000 -0.00006 -0.00006 1.86640 A16 2.13770 0.00000 0.00000 -0.00004 -0.00004 2.13767 A17 1.90967 0.00000 0.00000 -0.00005 -0.00005 1.90962 A18 1.51523 0.00000 0.00000 -0.00003 -0.00003 1.51520 A19 0.77043 0.00000 0.00000 -0.00003 -0.00003 0.77041 A20 1.28186 0.00000 0.00000 -0.00001 -0.00001 1.28185 A21 2.07710 0.00000 0.00000 -0.00003 -0.00003 2.07707 A22 2.07481 0.00000 0.00000 -0.00007 -0.00007 2.07474 A23 1.77752 0.00000 0.00000 0.00011 0.00011 1.77762 A24 2.22216 0.00000 0.00000 0.00011 0.00011 2.22228 A25 1.57941 0.00000 0.00000 0.00013 0.00013 1.57954 A26 1.98656 0.00000 0.00000 -0.00005 -0.00005 1.98651 A27 2.28759 0.00000 0.00000 0.00004 0.00004 2.28763 A28 1.51977 0.00000 0.00000 0.00004 0.00004 1.51981 A29 1.49296 0.00000 0.00000 0.00002 0.00002 1.49297 A30 1.43559 0.00000 0.00000 0.00009 0.00009 1.43568 A31 2.14080 0.00000 0.00000 0.00012 0.00012 2.14092 A32 0.85165 0.00000 0.00000 0.00003 0.00003 0.85169 A33 0.85931 0.00000 0.00000 -0.00001 -0.00001 0.85930 A34 0.76077 0.00000 0.00000 0.00000 0.00000 0.76077 A35 0.76077 0.00000 0.00000 0.00000 0.00000 0.76077 A36 2.22229 0.00000 0.00000 -0.00001 -0.00001 2.22228 A37 1.51976 0.00000 0.00000 0.00005 0.00005 1.51981 A38 1.43554 0.00001 0.00000 0.00014 0.00014 1.43568 A39 1.49298 0.00000 0.00000 0.00000 0.00000 1.49297 A40 2.14076 0.00000 0.00000 0.00016 0.00016 2.14092 A41 2.07708 0.00001 0.00000 0.00000 0.00000 2.07707 A42 2.07484 -0.00001 0.00000 -0.00010 -0.00010 2.07474 A43 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A44 0.77041 0.00000 0.00000 0.00000 0.00000 0.77041 A45 0.77042 0.00000 0.00000 -0.00001 -0.00001 0.77041 A46 1.17907 0.00000 0.00000 0.00004 0.00004 1.17911 A47 2.13781 0.00000 0.00000 -0.00014 -0.00014 2.13767 A48 1.03759 0.00000 0.00000 0.00002 0.00002 1.03761 A49 0.95653 0.00000 0.00000 -0.00002 -0.00002 0.95651 A50 1.86639 0.00000 0.00000 0.00001 0.00001 1.86640 A51 1.51533 0.00000 0.00000 -0.00013 -0.00013 1.51520 A52 1.67941 0.00000 0.00000 0.00002 0.00002 1.67943 A53 1.90973 0.00000 0.00000 -0.00011 -0.00011 1.90962 A54 1.86642 0.00000 0.00000 -0.00002 -0.00002 1.86640 A55 1.51531 0.00000 0.00000 -0.00011 -0.00011 1.51520 A56 2.10302 0.00001 0.00000 0.00012 0.00012 2.10314 A57 2.06291 0.00000 0.00000 -0.00009 -0.00009 2.06283 A58 2.06292 0.00000 0.00000 -0.00009 -0.00009 2.06283 A59 1.77759 0.00000 0.00000 0.00003 0.00003 1.77762 A60 0.85169 0.00000 0.00000 0.00000 0.00000 0.85169 A61 0.85930 0.00000 0.00000 0.00000 0.00000 0.85930 A62 2.28771 0.00000 0.00000 -0.00007 -0.00007 2.28763 A63 0.76078 0.00000 0.00000 -0.00001 -0.00001 0.76077 A64 2.22227 0.00001 0.00000 0.00001 0.00001 2.22228 A65 1.51985 0.00000 0.00000 -0.00005 -0.00005 1.51981 A66 1.43561 0.00000 0.00000 0.00007 0.00007 1.43568 A67 1.49306 0.00000 0.00000 -0.00009 -0.00009 1.49297 A68 2.14082 0.00000 0.00000 0.00010 0.00010 2.14092 A69 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A70 2.07473 0.00000 0.00000 0.00001 0.00001 2.07474 A71 1.98656 0.00000 0.00000 -0.00004 -0.00004 1.98651 D1 3.10258 0.00000 0.00000 0.00011 0.00011 3.10268 D2 0.31535 0.00000 0.00000 0.00022 0.00022 0.31556 D3 2.33933 0.00000 0.00000 0.00019 0.00019 2.33952 D4 -0.62493 0.00000 0.00000 -0.00010 -0.00010 -0.62503 D5 2.87103 0.00000 0.00000 0.00001 0.00001 2.87103 D6 -1.38817 0.00000 0.00000 -0.00002 -0.00002 -1.38819 D7 1.17498 0.00000 0.00000 -0.00017 -0.00017 1.17482 D8 -1.61225 0.00000 0.00000 -0.00006 -0.00006 -1.61230 D9 0.41174 0.00000 0.00000 -0.00008 -0.00008 0.41166 D10 1.38659 0.00000 0.00000 0.00002 0.00002 1.38661 D11 -2.31198 0.00000 0.00000 -0.00017 -0.00017 -2.31215 D12 -0.85784 0.00000 0.00000 -0.00001 -0.00001 -0.85785 D13 -0.55822 0.00000 0.00000 -0.00003 -0.00003 -0.55825 D14 -3.10268 0.00000 0.00000 0.00000 0.00000 -3.10268 D15 0.62474 0.00000 0.00000 0.00029 0.00029 0.62503 D16 -1.19495 0.00000 0.00000 0.00008 0.00008 -1.19487 D17 -1.17495 0.00000 0.00000 0.00013 0.00013 -1.17482 D18 -1.61613 0.00000 0.00000 0.00009 0.00009 -1.61604 D19 -0.31542 0.00000 0.00000 -0.00015 -0.00015 -0.31556 D20 -2.87118 0.00000 0.00000 0.00015 0.00015 -2.87103 D21 1.59231 0.00000 0.00000 -0.00007 -0.00007 1.59224 D22 1.61231 0.00000 0.00000 -0.00001 -0.00001 1.61230 D23 1.17113 0.00000 0.00000 -0.00005 -0.00005 1.17108 D24 -2.33944 0.00000 0.00000 -0.00008 -0.00008 -2.33952 D25 1.38798 0.00000 0.00000 0.00021 0.00021 1.38819 D26 -0.43171 0.00000 0.00000 0.00000 0.00000 -0.43172 D27 -0.41171 0.00000 0.00000 0.00006 0.00006 -0.41166 D28 -0.85289 0.00000 0.00000 0.00001 0.00001 -0.85288 D29 -1.98374 0.00000 0.00000 -0.00010 -0.00010 -1.98384 D30 1.74369 0.00000 0.00000 0.00019 0.00019 1.74388 D31 -0.07601 0.00000 0.00000 -0.00002 -0.00002 -0.07603 D32 -0.05600 0.00000 0.00000 0.00003 0.00003 -0.05597 D33 -0.49718 0.00000 0.00000 -0.00001 -0.00001 -0.49719 D34 0.49874 0.00000 0.00000 0.00002 0.00002 0.49876 D35 1.94265 0.00000 0.00000 0.00000 0.00000 1.94265 D36 -3.14154 0.00000 0.00000 -0.00006 -0.00006 -3.14159 D37 1.22071 0.00000 0.00000 -0.00001 -0.00001 1.22071 D38 2.41974 0.00000 0.00000 -0.00010 -0.00010 2.41965 D39 -2.41953 0.00000 0.00000 -0.00011 -0.00011 -2.41965 D40 -1.22053 0.00000 0.00000 -0.00017 -0.00017 -1.22071 D41 -3.14147 0.00000 0.00000 -0.00012 -0.00012 3.14159 D42 1.69775 0.00000 0.00000 -0.00005 -0.00005 1.69770 D43 -3.14152 0.00000 0.00000 -0.00007 -0.00007 -3.14159 D44 -1.94252 0.00000 0.00000 -0.00013 -0.00013 -1.94265 D45 2.41973 0.00000 0.00000 -0.00008 -0.00008 2.41965 D46 -2.70495 0.00000 0.00000 -0.00001 -0.00001 -2.70496 D47 -1.67661 0.00000 0.00000 -0.00003 -0.00003 -1.67663 D48 -2.15561 0.00000 0.00000 0.00005 0.00005 -2.15555 D49 1.43430 0.00000 0.00000 -0.00005 -0.00005 1.43425 D50 2.46265 0.00000 0.00000 -0.00006 -0.00006 2.46258 D51 1.98364 0.00000 0.00000 0.00002 0.00002 1.98366 D52 -0.90277 0.00000 0.00000 -0.00005 -0.00005 -0.90281 D53 -0.63909 0.00000 0.00000 -0.00003 -0.00003 -0.63912 D54 -1.18471 0.00000 0.00000 -0.00004 -0.00004 -1.18475 D55 -1.64636 0.00000 0.00000 -0.00003 -0.00003 -1.64639 D56 -1.11943 -0.00001 0.00000 -0.00012 -0.00012 -1.11955 D57 3.09484 0.00000 0.00000 0.00001 0.00001 3.09486 D58 3.00880 0.00000 0.00000 -0.00001 -0.00001 3.00879 D59 2.15552 0.00000 0.00000 0.00004 0.00004 2.15555 D60 -1.98357 0.00000 0.00000 -0.00009 -0.00009 -1.98366 D61 -2.72509 0.00000 0.00000 0.00010 0.00010 -2.72499 D62 2.70482 0.00000 0.00000 0.00015 0.00015 2.70496 D63 -1.43427 0.00000 0.00000 0.00002 0.00002 -1.43425 D64 2.52975 0.00000 0.00000 0.00011 0.00011 2.52987 D65 1.67647 0.00000 0.00000 0.00016 0.00016 1.67663 D66 -2.46261 0.00000 0.00000 0.00003 0.00003 -2.46258 D67 2.02950 0.00000 0.00000 -0.00010 -0.00010 2.02941 D68 -0.41174 0.00000 0.00000 0.00009 0.00009 -0.41166 D69 -0.05611 0.00000 0.00000 0.00014 0.00014 -0.05597 D70 -1.17498 0.00000 0.00000 0.00016 0.00016 -1.17482 D71 1.61234 0.00000 0.00000 -0.00004 -0.00004 1.61230 D72 -2.33954 0.00000 0.00000 0.00002 0.00002 -2.33952 D73 -1.98391 0.00000 0.00000 0.00007 0.00007 -1.98384 D74 -3.10278 0.00000 0.00000 0.00009 0.00009 -3.10268 D75 -0.31546 0.00000 0.00000 -0.00010 -0.00010 -0.31556 D76 1.38799 0.00000 0.00000 0.00020 0.00020 1.38819 D77 1.74362 0.00000 0.00000 0.00026 0.00026 1.74388 D78 0.62476 0.00000 0.00000 0.00027 0.00027 0.62503 D79 -2.87111 0.00000 0.00000 0.00008 0.00008 -2.87103 D80 0.43175 0.00000 0.00000 -0.00004 -0.00004 0.43172 D81 0.41170 0.00000 0.00000 -0.00004 -0.00004 0.41166 D82 2.33962 0.00000 0.00000 -0.00010 -0.00010 2.33952 D83 -1.38802 0.00000 0.00000 -0.00017 -0.00017 -1.38819 D84 0.07609 0.00000 0.00000 -0.00006 -0.00006 0.07603 D85 0.05604 0.00000 0.00000 -0.00007 -0.00007 0.05597 D86 1.98397 0.00000 0.00000 -0.00013 -0.00013 1.98384 D87 -1.74368 -0.00001 0.00000 -0.00020 -0.00020 -1.74388 D88 1.19496 0.00000 0.00000 -0.00008 -0.00008 1.19487 D89 1.17491 0.00000 0.00000 -0.00009 -0.00009 1.17482 D90 3.10283 0.00000 0.00000 -0.00015 -0.00015 3.10268 D91 -0.62482 0.00000 0.00000 -0.00022 -0.00022 -0.62503 D92 -1.59236 0.00000 0.00000 0.00011 0.00011 -1.59224 D93 -1.61241 0.00000 0.00000 0.00011 0.00011 -1.61230 D94 0.31552 0.00000 0.00000 0.00005 0.00005 0.31556 D95 2.87106 0.00000 0.00000 -0.00002 -0.00002 2.87103 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000299 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-1.672489D-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(1,13) 2.0205 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4572 -DE/DX = 0.0 ! ! R6 R(1,16) 2.3922 -DE/DX = 0.0 ! ! R7 R(2,5) 1.3892 -DE/DX = 0.0 ! ! R8 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R9 R(2,10) 2.879 -DE/DX = 0.0 ! ! R10 R(2,13) 2.6768 -DE/DX = 0.0 ! ! R11 R(2,16) 2.7767 -DE/DX = 0.0 ! ! R12 R(3,13) 2.457 -DE/DX = 0.0 ! ! R13 R(4,10) 2.7769 -DE/DX = 0.0 ! ! R14 R(4,13) 2.3923 -DE/DX = 0.0 ! ! R15 R(5,7) 1.076 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R17 R(5,9) 2.0205 -DE/DX = 0.0 ! ! R18 R(5,10) 2.6769 -DE/DX = 0.0 ! ! R19 R(5,11) 2.4572 -DE/DX = 0.0 ! ! R20 R(5,12) 2.3922 -DE/DX = 0.0 ! ! R21 R(7,9) 2.4572 -DE/DX = 0.0 ! ! R22 R(8,9) 2.3922 -DE/DX = 0.0 ! ! R23 R(8,10) 2.7768 -DE/DX = 0.0 ! ! R24 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R25 R(9,11) 1.076 -DE/DX = 0.0 ! ! R26 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R27 R(10,13) 1.3893 -DE/DX = 0.0 ! ! R28 R(10,14) 1.0758 -DE/DX = 0.0 ! ! R29 R(13,15) 1.076 -DE/DX = 0.0 ! ! R30 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0083 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8768 -DE/DX = 0.0 ! ! A3 A(2,1,15) 127.3237 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8214 -DE/DX = 0.0 ! ! A5 A(3,1,15) 87.0698 -DE/DX = 0.0 ! ! A6 A(3,1,16) 85.5328 -DE/DX = 0.0 ! ! A7 A(4,1,15) 82.2613 -DE/DX = 0.0 ! ! A8 A(4,1,16) 122.6676 -DE/DX = 0.0 ! ! A9 A(15,1,16) 43.5889 -DE/DX = 0.0 ! ! A10 A(1,2,5) 120.5022 -DE/DX = 0.0 ! ! A11 A(1,2,6) 118.197 -DE/DX = 0.0 ! ! A12 A(1,2,10) 67.559 -DE/DX = 0.0 ! ! A13 A(5,2,6) 118.187 -DE/DX = 0.0 ! ! A14 A(5,2,13) 96.2281 -DE/DX = 0.0 ! ! A15 A(5,2,16) 106.9407 -DE/DX = 0.0 ! ! A16 A(6,2,10) 122.4814 -DE/DX = 0.0 ! ! A17 A(6,2,13) 109.4159 -DE/DX = 0.0 ! ! A18 A(6,2,16) 86.8162 -DE/DX = 0.0 ! ! A19 A(10,2,16) 44.1426 -DE/DX = 0.0 ! ! A20 A(1,4,10) 73.4451 -DE/DX = 0.0 ! ! A21 A(2,5,7) 119.0093 -DE/DX = 0.0 ! ! A22 A(2,5,8) 118.878 -DE/DX = 0.0 ! ! A23 A(2,5,9) 101.8443 -DE/DX = 0.0 ! ! A24 A(2,5,11) 127.3206 -DE/DX = 0.0 ! ! A25 A(2,5,12) 90.4936 -DE/DX = 0.0 ! ! A26 A(7,5,8) 113.8218 -DE/DX = 0.0 ! ! A27 A(7,5,10) 131.0692 -DE/DX = 0.0 ! ! A28 A(7,5,11) 87.0761 -DE/DX = 0.0 ! ! A29 A(7,5,12) 85.5401 -DE/DX = 0.0 ! ! A30 A(8,5,11) 82.2534 -DE/DX = 0.0 ! ! A31 A(8,5,12) 122.6589 -DE/DX = 0.0 ! ! A32 A(10,5,11) 48.7962 -DE/DX = 0.0 ! ! A33 A(10,5,12) 49.2348 -DE/DX = 0.0 ! ! A34 A(11,5,12) 43.589 -DE/DX = 0.0 ! ! A35 A(7,9,8) 43.5891 -DE/DX = 0.0 ! ! A36 A(7,9,10) 127.3276 -DE/DX = 0.0 ! ! A37 A(7,9,11) 87.0756 -DE/DX = 0.0 ! ! A38 A(7,9,12) 82.2504 -DE/DX = 0.0 ! ! A39 A(8,9,11) 85.5414 -DE/DX = 0.0 ! ! A40 A(8,9,12) 122.6563 -DE/DX = 0.0 ! ! A41 A(10,9,11) 119.0079 -DE/DX = 0.0 ! ! A42 A(10,9,12) 118.8797 -DE/DX = 0.0 ! ! A43 A(11,9,12) 113.8186 -DE/DX = 0.0 ! ! A44 A(2,10,4) 44.1413 -DE/DX = 0.0 ! ! A45 A(2,10,8) 44.1417 -DE/DX = 0.0 ! ! A46 A(2,10,9) 67.5558 -DE/DX = 0.0 ! ! A47 A(2,10,14) 122.4872 -DE/DX = 0.0 ! ! A48 A(4,10,5) 59.4498 -DE/DX = 0.0 ! ! A49 A(4,10,8) 54.8051 -DE/DX = 0.0 ! ! A50 A(4,10,9) 106.9363 -DE/DX = 0.0 ! ! A51 A(4,10,14) 86.8221 -DE/DX = 0.0 ! ! A52 A(5,10,13) 96.2231 -DE/DX = 0.0 ! ! A53 A(5,10,14) 109.4195 -DE/DX = 0.0 ! ! A54 A(8,10,13) 106.9382 -DE/DX = 0.0 ! ! A55 A(8,10,14) 86.821 -DE/DX = 0.0 ! ! A56 A(9,10,13) 120.4943 -DE/DX = 0.0 ! ! A57 A(9,10,14) 118.1963 -DE/DX = 0.0 ! ! A58 A(13,10,14) 118.1965 -DE/DX = 0.0 ! ! A59 A(1,13,10) 101.8483 -DE/DX = 0.0 ! ! A60 A(2,13,3) 48.7982 -DE/DX = 0.0 ! ! A61 A(2,13,4) 49.2344 -DE/DX = 0.0 ! ! A62 A(2,13,15) 131.0759 -DE/DX = 0.0 ! ! A63 A(3,13,4) 43.5897 -DE/DX = 0.0 ! ! A64 A(3,13,10) 127.3264 -DE/DX = 0.0 ! ! A65 A(3,13,15) 87.0812 -DE/DX = 0.0 ! ! A66 A(3,13,16) 82.2545 -DE/DX = 0.0 ! ! A67 A(4,13,15) 85.5462 -DE/DX = 0.0 ! ! A68 A(4,13,16) 122.66 -DE/DX = 0.0 ! ! A69 A(10,13,15) 119.0076 -DE/DX = 0.0 ! ! A70 A(10,13,16) 118.8733 -DE/DX = 0.0 ! ! A71 A(15,13,16) 113.8212 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.7645 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 18.068 -DE/DX = 0.0 ! ! D3 D(3,1,2,10) 134.0339 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -35.8059 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 164.4977 -DE/DX = 0.0 ! ! D6 D(4,1,2,10) -79.5364 -DE/DX = 0.0 ! ! D7 D(15,1,2,5) 67.3216 -DE/DX = 0.0 ! ! D8 D(15,1,2,6) -92.3749 -DE/DX = 0.0 ! ! D9 D(15,1,2,10) 23.591 -DE/DX = 0.0 ! ! D10 D(2,1,4,10) 79.446 -DE/DX = 0.0 ! ! D11 D(3,1,4,10) -132.4666 -DE/DX = 0.0 ! ! D12 D(15,1,4,10) -49.1504 -DE/DX = 0.0 ! ! D13 D(16,1,4,10) -31.9835 -DE/DX = 0.0 ! ! D14 D(1,2,5,7) -177.7706 -DE/DX = 0.0 ! ! D15 D(1,2,5,8) 35.795 -DE/DX = 0.0 ! ! D16 D(1,2,5,9) -68.4657 -DE/DX = 0.0 ! ! D17 D(1,2,5,11) -67.3197 -DE/DX = 0.0 ! ! D18 D(1,2,5,12) -92.5974 -DE/DX = 0.0 ! ! D19 D(6,2,5,7) -18.0722 -DE/DX = 0.0 ! ! D20 D(6,2,5,8) -164.5065 -DE/DX = 0.0 ! ! D21 D(6,2,5,9) 91.2327 -DE/DX = 0.0 ! ! D22 D(6,2,5,11) 92.3788 -DE/DX = 0.0 ! ! D23 D(6,2,5,12) 67.1011 -DE/DX = 0.0 ! ! D24 D(13,2,5,7) -134.0403 -DE/DX = 0.0 ! ! D25 D(13,2,5,8) 79.5253 -DE/DX = 0.0 ! ! D26 D(13,2,5,9) -24.7354 -DE/DX = 0.0 ! ! D27 D(13,2,5,11) -23.5894 -DE/DX = 0.0 ! ! D28 D(13,2,5,12) -48.8671 -DE/DX = 0.0 ! ! D29 D(16,2,5,7) -113.6597 -DE/DX = 0.0 ! ! D30 D(16,2,5,8) 99.9059 -DE/DX = 0.0 ! ! D31 D(16,2,5,9) -4.3548 -DE/DX = 0.0 ! ! D32 D(16,2,5,11) -3.2088 -DE/DX = 0.0 ! ! D33 D(16,2,5,12) -28.4864 -DE/DX = 0.0 ! ! D34 D(1,2,10,4) 28.5756 -DE/DX = 0.0 ! ! D35 D(1,2,10,8) 111.3055 -DE/DX = 0.0 ! ! D36 D(1,2,10,9) -179.9967 -DE/DX = 0.0 ! ! D37 D(1,2,10,14) 69.9416 -DE/DX = 0.0 ! ! D38 D(6,2,10,4) 138.6411 -DE/DX = 0.0 ! ! D39 D(6,2,10,8) -138.6291 -DE/DX = 0.0 ! ! D40 D(6,2,10,9) -69.9313 -DE/DX = 0.0 ! ! D41 D(6,2,10,14) 180.007 -DE/DX = 0.0 ! ! D42 D(16,2,10,4) 97.2741 -DE/DX = 0.0 ! ! D43 D(16,2,10,8) -179.996 -DE/DX = 0.0 ! ! D44 D(16,2,10,9) -111.2982 -DE/DX = 0.0 ! ! D45 D(16,2,10,14) 138.6401 -DE/DX = 0.0 ! ! D46 D(5,2,13,3) -154.9823 -DE/DX = 0.0 ! ! D47 D(5,2,13,4) -96.0624 -DE/DX = 0.0 ! ! D48 D(5,2,13,15) -123.5073 -DE/DX = 0.0 ! ! D49 D(6,2,13,3) 82.1793 -DE/DX = 0.0 ! ! D50 D(6,2,13,4) 141.0992 -DE/DX = 0.0 ! ! D51 D(6,2,13,15) 113.6543 -DE/DX = 0.0 ! ! D52 D(13,2,16,1) -51.7247 -DE/DX = 0.0 ! ! D53 D(1,4,10,2) -36.6172 -DE/DX = 0.0 ! ! D54 D(1,4,10,5) -67.8791 -DE/DX = 0.0 ! ! D55 D(1,4,10,8) -94.3292 -DE/DX = 0.0 ! ! D56 D(1,4,10,9) -64.1387 -DE/DX = 0.0 ! ! D57 D(1,4,10,14) 177.3215 -DE/DX = 0.0 ! ! D58 D(7,5,10,4) 172.3913 -DE/DX = 0.0 ! ! D59 D(7,5,10,13) 123.5019 -DE/DX = 0.0 ! ! D60 D(7,5,10,14) -113.6502 -DE/DX = 0.0 ! ! D61 D(11,5,10,4) -156.1361 -DE/DX = 0.0 ! ! D62 D(11,5,10,13) 154.9745 -DE/DX = 0.0 ! ! D63 D(11,5,10,14) -82.1776 -DE/DX = 0.0 ! ! D64 D(12,5,10,4) 144.9443 -DE/DX = 0.0 ! ! D65 D(12,5,10,13) 96.0548 -DE/DX = 0.0 ! ! D66 D(12,5,10,14) -141.0973 -DE/DX = 0.0 ! ! D67 D(5,8,9,10) 116.282 -DE/DX = 0.0 ! ! D68 D(7,9,10,2) -23.5912 -DE/DX = 0.0 ! ! D69 D(7,9,10,4) -3.2151 -DE/DX = 0.0 ! ! D70 D(7,9,10,13) -67.3212 -DE/DX = 0.0 ! ! D71 D(7,9,10,14) 92.3802 -DE/DX = 0.0 ! ! D72 D(11,9,10,2) -134.046 -DE/DX = 0.0 ! ! D73 D(11,9,10,4) -113.6698 -DE/DX = 0.0 ! ! D74 D(11,9,10,13) -177.7759 -DE/DX = 0.0 ! ! D75 D(11,9,10,14) -18.0745 -DE/DX = 0.0 ! ! D76 D(12,9,10,2) 79.526 -DE/DX = 0.0 ! ! D77 D(12,9,10,4) 99.9021 -DE/DX = 0.0 ! ! D78 D(12,9,10,13) 35.796 -DE/DX = 0.0 ! ! D79 D(12,9,10,14) -164.5026 -DE/DX = 0.0 ! ! D80 D(5,10,13,1) 24.7375 -DE/DX = 0.0 ! ! D81 D(5,10,13,3) 23.5886 -DE/DX = 0.0 ! ! D82 D(5,10,13,15) 134.0506 -DE/DX = 0.0 ! ! D83 D(5,10,13,16) -79.5278 -DE/DX = 0.0 ! ! D84 D(8,10,13,1) 4.3598 -DE/DX = 0.0 ! ! D85 D(8,10,13,3) 3.2109 -DE/DX = 0.0 ! ! D86 D(8,10,13,15) 113.673 -DE/DX = 0.0 ! ! D87 D(8,10,13,16) -99.9055 -DE/DX = 0.0 ! ! D88 D(9,10,13,1) 68.466 -DE/DX = 0.0 ! ! D89 D(9,10,13,3) 67.3171 -DE/DX = 0.0 ! ! D90 D(9,10,13,15) 177.7791 -DE/DX = 0.0 ! ! D91 D(9,10,13,16) -35.7993 -DE/DX = 0.0 ! ! D92 D(14,10,13,1) -91.2353 -DE/DX = 0.0 ! ! D93 D(14,10,13,3) -92.3843 -DE/DX = 0.0 ! ! D94 D(14,10,13,15) 18.0778 -DE/DX = 0.0 ! ! D95 D(14,10,13,16) 164.4994 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP17|Freq|RHF|3-21G|C6H10|NFS08|13-Feb-2011|0||#N Geom= AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||chair_ts_berny ||0,1|C,-4.8019518383,2.1485335895,-0.5356146562|C,-4.0802581073,3.068 036701,0.2152087937|H,-5.8062593976,2.3926618771,-0.8346889395|H,-4.27 83316418,1.528333231,-1.2393031651|C,-2.7982690355,2.7662437854,0.6572 950546|H,-4.6217178529,3.8481076425,0.7209431551|H,-2.2749288002,3.481 3532848,1.2676122559|H,-2.1553248815,2.1827123298,0.0247880551|C,-3.15 89167869,1.3138705737,2.014896125|C,-3.8805234879,0.3943054599,1.26408 42363|H,-2.1546445751,1.0697097035,2.3141973379|H,-3.6825741055,1.9342 108045,2.7184234673|C,-5.1625480051,0.6962022028,0.8219847026|H,-3.339 0001903,-0.3858021098,0.758486855|H,-5.6859675993,-0.0189448358,0.2117 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Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 13 16:54:39 2011.