Entering Link 1 = C:\G09W\l1.exe PID= 2484. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 31-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\cma209\Desktop\3rd Yr Lab\2nd Lab Report\Chair Boat\chair_ ts_guess1.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_guess1 --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -0.20021 0.2049 0.87253 C 1.55941 -0.97135 0.87641 H 2.12476 -0.28152 1.47165 H 2.05179 -1.87164 0.55975 C -0.54633 -1.56212 -0.23996 H -0.15973 -2.4921 -0.6127 H -1.56133 -1.31567 -0.48255 C 0.24071 -0.71321 0.52671 H 1.62809 -1.05848 -1.80331 C -0.18445 0.0319 -1.72841 H -0.72129 -0.64666 -2.36179 H -0.71599 0.88739 -1.35578 C 1.89942 0.65272 -0.58758 H 1.47256 1.5394 -0.15764 H 2.92653 0.44008 -0.36477 C 1.14733 -0.18457 -1.40072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,10) 2.6067 calculate D2E/DX2 analytically ! ! R3 R(1,13) 2.5963 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.6712 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0723 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0739 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.3885 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.682 calculate D2E/DX2 analytically ! ! R9 R(2,13) 2.2128 calculate D2E/DX2 analytically ! ! R10 R(2,14) 2.7167 calculate D2E/DX2 analytically ! ! R11 R(2,15) 2.3241 calculate D2E/DX2 analytically ! ! R12 R(2,16) 2.4442 calculate D2E/DX2 analytically ! ! R13 R(3,13) 2.2725 calculate D2E/DX2 analytically ! ! R14 R(4,16) 2.74 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(5,7) 1.0723 calculate D2E/DX2 analytically ! ! R17 R(5,8) 1.3885 calculate D2E/DX2 analytically ! ! R18 R(5,9) 2.725 calculate D2E/DX2 analytically ! ! R19 R(5,10) 2.2107 calculate D2E/DX2 analytically ! ! R20 R(5,11) 2.3175 calculate D2E/DX2 analytically ! ! R21 R(5,12) 2.697 calculate D2E/DX2 analytically ! ! R22 R(5,16) 2.4726 calculate D2E/DX2 analytically ! ! R23 R(6,10) 2.7597 calculate D2E/DX2 analytically ! ! R24 R(6,16) 2.7666 calculate D2E/DX2 analytically ! ! R25 R(7,10) 2.2943 calculate D2E/DX2 analytically ! ! R26 R(8,9) 2.7337 calculate D2E/DX2 analytically ! ! R27 R(8,10) 2.4128 calculate D2E/DX2 analytically ! ! R28 R(8,12) 2.6497 calculate D2E/DX2 analytically ! ! R29 R(8,13) 2.4205 calculate D2E/DX2 analytically ! ! R30 R(8,14) 2.6571 calculate D2E/DX2 analytically ! ! R31 R(8,16) 2.1946 calculate D2E/DX2 analytically ! ! R32 R(9,16) 1.0756 calculate D2E/DX2 analytically ! ! R33 R(10,11) 1.0723 calculate D2E/DX2 analytically ! ! R34 R(10,12) 1.0739 calculate D2E/DX2 analytically ! ! R35 R(10,16) 1.3885 calculate D2E/DX2 analytically ! ! R36 R(13,14) 1.0739 calculate D2E/DX2 analytically ! ! R37 R(13,15) 1.0723 calculate D2E/DX2 analytically ! ! R38 R(13,16) 1.3885 calculate D2E/DX2 analytically ! ! A1 A(10,1,13) 56.3189 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 117.4695 calculate D2E/DX2 analytically ! ! A3 A(3,2,8) 121.3958 calculate D2E/DX2 analytically ! ! A4 A(3,2,9) 124.1971 calculate D2E/DX2 analytically ! ! A5 A(3,2,14) 68.5063 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 66.1486 calculate D2E/DX2 analytically ! ! A7 A(3,2,16) 113.5143 calculate D2E/DX2 analytically ! ! A8 A(4,2,8) 121.1347 calculate D2E/DX2 analytically ! ! A9 A(4,2,9) 70.5128 calculate D2E/DX2 analytically ! ! A10 A(4,2,13) 110.4728 calculate D2E/DX2 analytically ! ! A11 A(4,2,14) 132.6257 calculate D2E/DX2 analytically ! ! A12 A(4,2,15) 94.7006 calculate D2E/DX2 analytically ! ! A13 A(8,2,15) 108.1352 calculate D2E/DX2 analytically ! ! A14 A(9,2,13) 50.1242 calculate D2E/DX2 analytically ! ! A15 A(9,2,14) 69.5461 calculate D2E/DX2 analytically ! ! A16 A(9,2,15) 58.0681 calculate D2E/DX2 analytically ! ! A17 A(14,2,15) 41.7803 calculate D2E/DX2 analytically ! ! A18 A(14,2,16) 48.8918 calculate D2E/DX2 analytically ! ! A19 A(15,2,16) 53.5698 calculate D2E/DX2 analytically ! ! A20 A(6,5,7) 117.4695 calculate D2E/DX2 analytically ! ! A21 A(6,5,8) 121.1347 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 70.9536 calculate D2E/DX2 analytically ! ! A23 A(6,5,11) 92.9506 calculate D2E/DX2 analytically ! ! A24 A(6,5,12) 131.7252 calculate D2E/DX2 analytically ! ! A25 A(7,5,8) 121.3958 calculate D2E/DX2 analytically ! ! A26 A(7,5,9) 125.6647 calculate D2E/DX2 analytically ! ! A27 A(7,5,11) 68.3227 calculate D2E/DX2 analytically ! ! A28 A(7,5,12) 68.7841 calculate D2E/DX2 analytically ! ! A29 A(7,5,16) 114.4646 calculate D2E/DX2 analytically ! ! A30 A(8,5,11) 107.868 calculate D2E/DX2 analytically ! ! A31 A(9,5,10) 49.4477 calculate D2E/DX2 analytically ! ! A32 A(9,5,11) 57.4505 calculate D2E/DX2 analytically ! ! A33 A(9,5,12) 69.2056 calculate D2E/DX2 analytically ! ! A34 A(11,5,12) 42.0718 calculate D2E/DX2 analytically ! ! A35 A(11,5,16) 53.2598 calculate D2E/DX2 analytically ! ! A36 A(12,5,16) 48.9175 calculate D2E/DX2 analytically ! ! A37 A(1,8,2) 117.8424 calculate D2E/DX2 analytically ! ! A38 A(1,8,5) 117.8424 calculate D2E/DX2 analytically ! ! A39 A(1,8,9) 126.149 calculate D2E/DX2 analytically ! ! A40 A(1,8,12) 64.2017 calculate D2E/DX2 analytically ! ! A41 A(1,8,14) 63.2059 calculate D2E/DX2 analytically ! ! A42 A(2,8,5) 124.3151 calculate D2E/DX2 analytically ! ! A43 A(2,8,10) 117.3976 calculate D2E/DX2 analytically ! ! A44 A(2,8,12) 129.3564 calculate D2E/DX2 analytically ! ! A45 A(5,8,13) 118.6376 calculate D2E/DX2 analytically ! ! A46 A(5,8,14) 129.7101 calculate D2E/DX2 analytically ! ! A47 A(9,8,10) 48.071 calculate D2E/DX2 analytically ! ! A48 A(9,8,12) 69.7565 calculate D2E/DX2 analytically ! ! A49 A(9,8,13) 48.0181 calculate D2E/DX2 analytically ! ! A50 A(9,8,14) 69.6508 calculate D2E/DX2 analytically ! ! A51 A(10,8,13) 61.0663 calculate D2E/DX2 analytically ! ! A52 A(10,8,14) 65.1121 calculate D2E/DX2 analytically ! ! A53 A(12,8,13) 65.1322 calculate D2E/DX2 analytically ! ! A54 A(12,8,14) 58.1494 calculate D2E/DX2 analytically ! ! A55 A(12,8,16) 51.6616 calculate D2E/DX2 analytically ! ! A56 A(14,8,16) 51.5424 calculate D2E/DX2 analytically ! ! A57 A(2,9,5) 54.0105 calculate D2E/DX2 analytically ! ! A58 A(1,10,5) 51.3235 calculate D2E/DX2 analytically ! ! A59 A(1,10,6) 69.9625 calculate D2E/DX2 analytically ! ! A60 A(1,10,7) 59.5717 calculate D2E/DX2 analytically ! ! A61 A(1,10,11) 128.9272 calculate D2E/DX2 analytically ! ! A62 A(1,10,12) 66.2914 calculate D2E/DX2 analytically ! ! A63 A(6,10,7) 41.2931 calculate D2E/DX2 analytically ! ! A64 A(6,10,8) 48.556 calculate D2E/DX2 analytically ! ! A65 A(6,10,11) 70.3982 calculate D2E/DX2 analytically ! ! A66 A(6,10,12) 126.351 calculate D2E/DX2 analytically ! ! A67 A(7,10,8) 54.326 calculate D2E/DX2 analytically ! ! A68 A(7,10,11) 69.4278 calculate D2E/DX2 analytically ! ! A69 A(7,10,12) 88.9935 calculate D2E/DX2 analytically ! ! A70 A(7,10,16) 110.848 calculate D2E/DX2 analytically ! ! A71 A(8,10,11) 116.4151 calculate D2E/DX2 analytically ! ! A72 A(11,10,12) 117.4695 calculate D2E/DX2 analytically ! ! A73 A(11,10,16) 121.3958 calculate D2E/DX2 analytically ! ! A74 A(12,10,16) 121.1347 calculate D2E/DX2 analytically ! ! A75 A(1,13,2) 51.4701 calculate D2E/DX2 analytically ! ! A76 A(1,13,3) 59.9782 calculate D2E/DX2 analytically ! ! A77 A(1,13,14) 66.1599 calculate D2E/DX2 analytically ! ! A78 A(1,13,15) 128.5759 calculate D2E/DX2 analytically ! ! A79 A(3,13,8) 54.464 calculate D2E/DX2 analytically ! ! A80 A(3,13,14) 90.9204 calculate D2E/DX2 analytically ! ! A81 A(3,13,15) 68.6043 calculate D2E/DX2 analytically ! ! A82 A(3,13,16) 109.6627 calculate D2E/DX2 analytically ! ! A83 A(8,13,15) 116.669 calculate D2E/DX2 analytically ! ! A84 A(14,13,15) 117.4695 calculate D2E/DX2 analytically ! ! A85 A(14,13,16) 121.1347 calculate D2E/DX2 analytically ! ! A86 A(15,13,16) 121.3958 calculate D2E/DX2 analytically ! ! A87 A(1,16,2) 48.6338 calculate D2E/DX2 analytically ! ! A88 A(1,16,4) 69.353 calculate D2E/DX2 analytically ! ! A89 A(1,16,5) 48.4063 calculate D2E/DX2 analytically ! ! A90 A(1,16,6) 68.9536 calculate D2E/DX2 analytically ! ! A91 A(1,16,9) 131.4891 calculate D2E/DX2 analytically ! ! A92 A(2,16,5) 59.919 calculate D2E/DX2 analytically ! ! A93 A(2,16,6) 62.9868 calculate D2E/DX2 analytically ! ! A94 A(2,16,10) 115.5798 calculate D2E/DX2 analytically ! ! A95 A(4,16,5) 63.0748 calculate D2E/DX2 analytically ! ! A96 A(4,16,6) 55.8475 calculate D2E/DX2 analytically ! ! A97 A(4,16,8) 50.1835 calculate D2E/DX2 analytically ! ! A98 A(4,16,9) 67.6667 calculate D2E/DX2 analytically ! ! A99 A(4,16,10) 125.5537 calculate D2E/DX2 analytically ! ! A100 A(4,16,13) 76.9077 calculate D2E/DX2 analytically ! ! A101 A(5,16,13) 115.5992 calculate D2E/DX2 analytically ! ! A102 A(6,16,8) 49.7418 calculate D2E/DX2 analytically ! ! A103 A(6,16,9) 68.9065 calculate D2E/DX2 analytically ! ! A104 A(6,16,13) 126.3034 calculate D2E/DX2 analytically ! ! A105 A(9,16,10) 117.8424 calculate D2E/DX2 analytically ! ! A106 A(9,16,13) 117.8424 calculate D2E/DX2 analytically ! ! A107 A(10,16,13) 124.3151 calculate D2E/DX2 analytically ! ! D1 D(13,1,10,5) 116.3966 calculate D2E/DX2 analytically ! ! D2 D(13,1,10,6) 103.9037 calculate D2E/DX2 analytically ! ! D3 D(13,1,10,7) 148.4006 calculate D2E/DX2 analytically ! ! D4 D(13,1,10,11) 145.0008 calculate D2E/DX2 analytically ! ! D5 D(13,1,10,12) -107.9672 calculate D2E/DX2 analytically ! ! D6 D(10,1,13,2) -114.2048 calculate D2E/DX2 analytically ! ! D7 D(10,1,13,3) -146.2127 calculate D2E/DX2 analytically ! ! D8 D(10,1,13,14) 107.7876 calculate D2E/DX2 analytically ! ! D9 D(10,1,13,15) -145.1975 calculate D2E/DX2 analytically ! ! D10 D(3,2,8,1) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,2,8,5) -180.0 calculate D2E/DX2 analytically ! ! D12 D(3,2,8,10) 103.2238 calculate D2E/DX2 analytically ! ! D13 D(3,2,8,12) 78.2669 calculate D2E/DX2 analytically ! ! D14 D(4,2,8,1) 180.0 calculate D2E/DX2 analytically ! ! D15 D(4,2,8,5) 0.0 calculate D2E/DX2 analytically ! ! D16 D(4,2,8,10) -76.7762 calculate D2E/DX2 analytically ! ! D17 D(4,2,8,12) -101.7331 calculate D2E/DX2 analytically ! ! D18 D(15,2,8,1) -72.6268 calculate D2E/DX2 analytically ! ! D19 D(15,2,8,5) 107.3732 calculate D2E/DX2 analytically ! ! D20 D(15,2,8,10) 30.5969 calculate D2E/DX2 analytically ! ! D21 D(15,2,8,12) 5.6401 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,5) -145.4816 calculate D2E/DX2 analytically ! ! D23 D(4,2,9,5) 103.9623 calculate D2E/DX2 analytically ! ! D24 D(13,2,9,5) -114.862 calculate D2E/DX2 analytically ! ! D25 D(14,2,9,5) -102.0534 calculate D2E/DX2 analytically ! ! D26 D(15,2,9,5) -147.1954 calculate D2E/DX2 analytically ! ! D27 D(4,2,13,1) 146.3242 calculate D2E/DX2 analytically ! ! D28 D(9,2,13,1) 107.21 calculate D2E/DX2 analytically ! ! D29 D(3,2,16,1) -86.954 calculate D2E/DX2 analytically ! ! D30 D(3,2,16,5) -146.1469 calculate D2E/DX2 analytically ! ! D31 D(3,2,16,6) -171.895 calculate D2E/DX2 analytically ! ! D32 D(3,2,16,10) -116.1226 calculate D2E/DX2 analytically ! ! D33 D(14,2,16,1) -62.4593 calculate D2E/DX2 analytically ! ! D34 D(14,2,16,5) -121.6522 calculate D2E/DX2 analytically ! ! D35 D(14,2,16,6) -147.4003 calculate D2E/DX2 analytically ! ! D36 D(14,2,16,10) -91.6279 calculate D2E/DX2 analytically ! ! D37 D(15,2,16,1) -116.584 calculate D2E/DX2 analytically ! ! D38 D(15,2,16,5) -175.7769 calculate D2E/DX2 analytically ! ! D39 D(15,2,16,6) 158.4751 calculate D2E/DX2 analytically ! ! D40 D(15,2,16,10) -145.7526 calculate D2E/DX2 analytically ! ! D41 D(6,5,8,1) 180.0 calculate D2E/DX2 analytically ! ! D42 D(6,5,8,2) 0.0 calculate D2E/DX2 analytically ! ! D43 D(6,5,8,13) 77.2653 calculate D2E/DX2 analytically ! ! D44 D(6,5,8,14) 102.9457 calculate D2E/DX2 analytically ! ! D45 D(7,5,8,1) 0.0 calculate D2E/DX2 analytically ! ! D46 D(7,5,8,2) 180.0 calculate D2E/DX2 analytically ! ! D47 D(7,5,8,13) -102.7347 calculate D2E/DX2 analytically ! ! D48 D(7,5,8,14) -77.0543 calculate D2E/DX2 analytically ! ! D49 D(11,5,8,1) 75.0533 calculate D2E/DX2 analytically ! ! D50 D(11,5,8,2) -104.9467 calculate D2E/DX2 analytically ! ! D51 D(11,5,8,13) -27.6814 calculate D2E/DX2 analytically ! ! D52 D(11,5,8,14) -2.001 calculate D2E/DX2 analytically ! ! D53 D(6,5,9,2) -104.5683 calculate D2E/DX2 analytically ! ! D54 D(7,5,9,2) 144.7672 calculate D2E/DX2 analytically ! ! D55 D(10,5,9,2) 116.1994 calculate D2E/DX2 analytically ! ! D56 D(11,5,9,2) 148.8752 calculate D2E/DX2 analytically ! ! D57 D(12,5,9,2) 103.27 calculate D2E/DX2 analytically ! ! D58 D(9,5,10,1) -105.5176 calculate D2E/DX2 analytically ! ! D59 D(7,5,16,1) 86.3292 calculate D2E/DX2 analytically ! ! D60 D(7,5,16,2) 145.8617 calculate D2E/DX2 analytically ! ! D61 D(7,5,16,4) 171.8563 calculate D2E/DX2 analytically ! ! D62 D(7,5,16,13) 113.5273 calculate D2E/DX2 analytically ! ! D63 D(11,5,16,1) 118.5458 calculate D2E/DX2 analytically ! ! D64 D(11,5,16,2) 178.0783 calculate D2E/DX2 analytically ! ! D65 D(11,5,16,4) -155.9271 calculate D2E/DX2 analytically ! ! D66 D(11,5,16,13) 145.7439 calculate D2E/DX2 analytically ! ! D67 D(12,5,16,1) 63.8649 calculate D2E/DX2 analytically ! ! D68 D(12,5,16,2) 123.3974 calculate D2E/DX2 analytically ! ! D69 D(12,5,16,4) 149.392 calculate D2E/DX2 analytically ! ! D70 D(12,5,16,13) 91.063 calculate D2E/DX2 analytically ! ! D71 D(5,6,10,16) 108.8726 calculate D2E/DX2 analytically ! ! D72 D(2,8,10,6) 92.085 calculate D2E/DX2 analytically ! ! D73 D(2,8,10,7) 145.2168 calculate D2E/DX2 analytically ! ! D74 D(2,8,10,11) 112.3127 calculate D2E/DX2 analytically ! ! D75 D(9,8,10,6) 67.017 calculate D2E/DX2 analytically ! ! D76 D(9,8,10,7) 120.1487 calculate D2E/DX2 analytically ! ! D77 D(9,8,10,11) 87.2446 calculate D2E/DX2 analytically ! ! D78 D(13,8,10,6) 124.9566 calculate D2E/DX2 analytically ! ! D79 D(13,8,10,7) 178.0884 calculate D2E/DX2 analytically ! ! D80 D(13,8,10,11) 145.1843 calculate D2E/DX2 analytically ! ! D81 D(14,8,10,6) 151.3597 calculate D2E/DX2 analytically ! ! D82 D(14,8,10,7) -155.5086 calculate D2E/DX2 analytically ! ! D83 D(14,8,10,11) 171.5874 calculate D2E/DX2 analytically ! ! D84 D(10,8,12,5) 56.2814 calculate D2E/DX2 analytically ! ! D85 D(5,8,13,3) -144.823 calculate D2E/DX2 analytically ! ! D86 D(5,8,13,15) -114.1864 calculate D2E/DX2 analytically ! ! D87 D(9,8,13,3) -117.7169 calculate D2E/DX2 analytically ! ! D88 D(9,8,13,15) -87.0803 calculate D2E/DX2 analytically ! ! D89 D(10,8,13,3) -175.7325 calculate D2E/DX2 analytically ! ! D90 D(10,8,13,15) -145.0959 calculate D2E/DX2 analytically ! ! D91 D(12,8,13,3) 157.79 calculate D2E/DX2 analytically ! ! D92 D(12,8,13,15) -171.5734 calculate D2E/DX2 analytically ! ! D93 D(13,8,14,2) -54.2001 calculate D2E/DX2 analytically ! ! D94 D(12,8,16,4) -178.4262 calculate D2E/DX2 analytically ! ! D95 D(12,8,16,6) -103.0099 calculate D2E/DX2 analytically ! ! D96 D(14,8,16,4) 104.9331 calculate D2E/DX2 analytically ! ! D97 D(14,8,16,6) -179.6507 calculate D2E/DX2 analytically ! ! D98 D(7,10,16,2) -27.5347 calculate D2E/DX2 analytically ! ! D99 D(7,10,16,4) -3.3415 calculate D2E/DX2 analytically ! ! D100 D(7,10,16,9) 77.99 calculate D2E/DX2 analytically ! ! D101 D(7,10,16,13) -102.01 calculate D2E/DX2 analytically ! ! D102 D(11,10,16,2) -105.5247 calculate D2E/DX2 analytically ! ! D103 D(11,10,16,4) -81.3315 calculate D2E/DX2 analytically ! ! D104 D(11,10,16,9) 0.0 calculate D2E/DX2 analytically ! ! D105 D(11,10,16,13) 180.0 calculate D2E/DX2 analytically ! ! D106 D(12,10,16,2) 74.4753 calculate D2E/DX2 analytically ! ! D107 D(12,10,16,4) 98.6685 calculate D2E/DX2 analytically ! ! D108 D(12,10,16,9) 180.0 calculate D2E/DX2 analytically ! ! D109 D(12,10,16,13) 0.0 calculate D2E/DX2 analytically ! ! D110 D(3,13,16,4) -20.6991 calculate D2E/DX2 analytically ! ! D111 D(3,13,16,5) 30.4763 calculate D2E/DX2 analytically ! ! D112 D(3,13,16,6) 6.9182 calculate D2E/DX2 analytically ! ! D113 D(3,13,16,9) -76.3629 calculate D2E/DX2 analytically ! ! D114 D(3,13,16,10) 103.6371 calculate D2E/DX2 analytically ! ! D115 D(14,13,16,4) -124.3363 calculate D2E/DX2 analytically ! ! D116 D(14,13,16,5) -73.1608 calculate D2E/DX2 analytically ! ! D117 D(14,13,16,6) -96.7189 calculate D2E/DX2 analytically ! ! D118 D(14,13,16,9) 180.0 calculate D2E/DX2 analytically ! ! D119 D(14,13,16,10) 0.0 calculate D2E/DX2 analytically ! ! D120 D(15,13,16,4) 55.6637 calculate D2E/DX2 analytically ! ! D121 D(15,13,16,5) 106.8392 calculate D2E/DX2 analytically ! ! D122 D(15,13,16,6) 83.2811 calculate D2E/DX2 analytically ! ! D123 D(15,13,16,9) 0.0 calculate D2E/DX2 analytically ! ! D124 D(15,13,16,10) -180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.200211 0.204903 0.872534 2 6 0 1.559407 -0.971345 0.876406 3 1 0 2.124761 -0.281518 1.471654 4 1 0 2.051787 -1.871642 0.559747 5 6 0 -0.546328 -1.562124 -0.239963 6 1 0 -0.159725 -2.492097 -0.612701 7 1 0 -1.561327 -1.315675 -0.482550 8 6 0 0.240710 -0.713209 0.526714 9 1 0 1.628089 -1.058478 -1.803312 10 6 0 -0.184448 0.031902 -1.728412 11 1 0 -0.721285 -0.646663 -2.361787 12 1 0 -0.715986 0.887388 -1.355777 13 6 0 1.899420 0.652723 -0.587583 14 1 0 1.472562 1.539396 -0.157640 15 1 0 2.926526 0.440084 -0.364766 16 6 0 1.147332 -0.184565 -1.400719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.116561 0.000000 3 H 2.449703 1.072291 0.000000 4 H 3.079184 1.073893 1.834502 0.000000 5 C 2.116561 2.455488 3.421155 2.735972 0.000000 6 H 3.079184 2.735972 3.801326 2.578834 1.073893 7 H 2.449703 3.421155 4.298329 3.801326 1.072291 8 C 1.075608 1.388481 2.151492 2.150130 1.388481 9 H 3.478357 2.682014 3.402316 2.534720 2.725034 10 C 2.606741 3.291293 3.958674 3.722889 2.210736 11 H 3.384895 3.974024 4.788380 4.210210 2.317502 12 H 2.386877 3.689844 4.174991 4.352247 2.697023 13 C 2.596332 2.212797 2.272452 2.777049 3.317841 14 H 2.374932 2.716728 2.528970 3.533458 3.701637 15 H 3.370862 2.324146 2.129783 2.638934 4.010627 16 C 2.671187 2.444202 3.035670 2.740017 2.472550 6 7 8 9 10 6 H 0.000000 7 H 1.834502 0.000000 8 C 2.150130 2.151492 0.000000 9 H 2.582459 3.461638 2.733689 0.000000 10 C 2.759709 2.294325 2.412788 2.116561 0.000000 11 H 2.603897 2.164435 3.045210 2.449703 1.072291 12 H 3.504642 2.516071 2.649708 3.079184 1.073893 13 C 3.759070 3.982762 2.420485 2.116561 2.455488 14 H 4.373143 4.178693 2.657071 3.079184 2.735972 15 H 4.264283 4.820517 3.055884 2.449703 3.421155 16 C 2.766599 3.075594 2.194636 1.075608 1.388481 11 12 13 14 15 11 H 0.000000 12 H 1.834502 0.000000 13 C 3.421155 2.735972 0.000000 14 H 3.801326 2.578834 1.073893 0.000000 15 H 4.298329 3.801326 1.072291 1.834502 0.000000 16 C 2.151492 2.150130 1.388481 2.150130 2.151492 16 16 C 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 1 0 -0.031865 0.724923 -1.543320 2 6 0 1.162020 1.161142 0.149069 3 1 0 2.092658 1.085214 -0.378145 4 1 0 1.203469 1.398792 1.195516 5 6 0 -1.290561 1.043538 0.128206 6 1 0 -1.372313 1.275280 1.173605 7 1 0 -2.200583 0.879347 -0.414665 8 6 0 -0.052082 0.960383 -0.493995 9 1 0 0.063929 -0.835128 1.564096 10 6 0 -1.166095 -1.148583 -0.129603 11 1 0 -2.085132 -1.113618 0.421719 12 1 0 -1.230074 -1.308871 -1.189538 13 6 0 1.286288 -1.027403 -0.153082 14 1 0 1.345500 -1.181603 -1.214196 15 1 0 2.207763 -0.901492 0.380620 16 6 0 0.061538 -0.992883 0.500122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5644030 4.3618670 2.6535271 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.7340533187 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.489128541 A.U. after 14 cycles Convg = 0.7123D-08 -V/T = 2.0003 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 9.53D-02 1.81D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.71D-03 1.72D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.63D-05 8.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.01D-07 6.71D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 5.66D-10 3.96D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 2.74D-12 2.76D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17151 -11.16888 -11.16790 -11.16694 -11.16106 Alpha occ. eigenvalues -- -11.15758 -1.12226 -1.01962 -0.96110 -0.86997 Alpha occ. eigenvalues -- -0.77065 -0.76580 -0.64921 -0.63606 -0.61216 Alpha occ. eigenvalues -- -0.59272 -0.55286 -0.52353 -0.51018 -0.50202 Alpha occ. eigenvalues -- -0.49370 -0.27293 -0.25062 Alpha virt. eigenvalues -- 0.11845 0.19762 0.25830 0.26136 0.27118 Alpha virt. eigenvalues -- 0.30721 0.31642 0.33464 0.35918 0.37472 Alpha virt. eigenvalues -- 0.37865 0.38501 0.44419 0.52573 0.54989 Alpha virt. eigenvalues -- 0.56709 0.62300 0.86798 0.88655 0.93093 Alpha virt. eigenvalues -- 0.93512 0.97778 1.02685 1.02968 1.06932 Alpha virt. eigenvalues -- 1.07742 1.08037 1.08575 1.16026 1.17748 Alpha virt. eigenvalues -- 1.25966 1.29014 1.29515 1.33027 1.35043 Alpha virt. eigenvalues -- 1.35317 1.39111 1.41030 1.42057 1.42878 Alpha virt. eigenvalues -- 1.46830 1.54371 1.58168 1.67672 1.79533 Alpha virt. eigenvalues -- 1.82696 1.84964 2.10883 2.19985 2.42844 Alpha virt. eigenvalues -- 2.44633 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.441133 -0.037953 -0.001184 0.001815 -0.037803 0.001815 2 C -0.037953 5.399459 0.397477 0.398061 -0.088939 0.001636 3 H -0.001184 0.397477 0.454316 -0.020045 0.002477 0.000010 4 H 0.001815 0.398061 -0.020045 0.459625 0.001586 0.001445 5 C -0.037803 -0.088939 0.002477 0.001586 5.387641 0.398068 6 H 0.001815 0.001636 0.000010 0.001445 0.398068 0.459877 7 H -0.001197 0.002487 -0.000044 0.000011 0.396956 -0.020092 8 C 0.408350 0.493056 -0.047398 -0.053017 0.489220 -0.053043 9 H 0.000172 0.000641 0.000134 0.000469 0.000905 0.000478 10 C -0.000326 -0.020097 0.000092 0.000407 0.006021 -0.003791 11 H 0.000175 0.000053 0.000000 0.000002 -0.010715 0.000066 12 H 0.000572 0.000489 -0.000002 -0.000003 -0.005734 0.000195 13 C -0.000408 0.002520 -0.012887 -0.003410 -0.017780 0.000355 14 H 0.000623 -0.005040 -0.000011 0.000172 0.000443 -0.000002 15 H 0.000183 -0.010820 -0.003545 0.000134 0.000033 0.000002 16 C -0.003959 -0.107355 -0.000310 0.000817 -0.100060 0.000818 7 8 9 10 11 12 1 H -0.001197 0.408350 0.000172 -0.000326 0.000175 0.000572 2 C 0.002487 0.493056 0.000641 -0.020097 0.000053 0.000489 3 H -0.000044 -0.047398 0.000134 0.000092 0.000000 -0.000002 4 H 0.000011 -0.053017 0.000469 0.000407 0.000002 -0.000003 5 C 0.396956 0.489220 0.000905 0.006021 -0.010715 -0.005734 6 H -0.020092 -0.053043 0.000478 -0.003791 0.000066 0.000195 7 H 0.453439 -0.047382 0.000103 -0.012317 -0.003291 -0.000047 8 C -0.047382 5.566227 -0.002075 -0.106342 -0.000079 -0.000398 9 H 0.000103 -0.002075 0.439652 -0.037268 -0.001317 0.001814 10 C -0.012317 -0.106342 -0.037268 5.409318 0.396103 0.398091 11 H -0.003291 -0.000079 -0.001317 0.396103 0.449978 -0.020069 12 H -0.000047 -0.000398 0.001814 0.398091 -0.020069 0.462616 13 C 0.000067 -0.105658 -0.037710 -0.092855 0.002492 0.001858 14 H -0.000001 -0.000197 0.001811 0.001859 0.000010 0.001389 15 H 0.000000 0.000172 -0.001296 0.002480 -0.000042 0.000010 16 C 0.000081 -0.275133 0.407501 0.491009 -0.046174 -0.053513 13 14 15 16 1 H -0.000408 0.000623 0.000183 -0.003959 2 C 0.002520 -0.005040 -0.010820 -0.107355 3 H -0.012887 -0.000011 -0.003545 -0.000310 4 H -0.003410 0.000172 0.000134 0.000817 5 C -0.017780 0.000443 0.000033 -0.100060 6 H 0.000355 -0.000002 0.000002 0.000818 7 H 0.000067 -0.000001 0.000000 0.000081 8 C -0.105658 -0.000197 0.000172 -0.275133 9 H -0.037710 0.001811 -0.001296 0.407501 10 C -0.092855 0.001859 0.002480 0.491009 11 H 0.002492 0.000010 -0.000042 -0.046174 12 H 0.001858 0.001389 0.000010 -0.053513 13 C 5.404577 0.397293 0.395873 0.492846 14 H 0.397293 0.460464 -0.020078 -0.053175 15 H 0.395873 -0.020078 0.449641 -0.046193 16 C 0.492846 -0.053175 -0.046193 5.552584 Mulliken atomic charges: 1 1 H 0.227992 2 C -0.425674 3 H 0.230919 4 H 0.211930 5 C -0.422320 6 H 0.212163 7 H 0.231229 8 C -0.266303 9 H 0.225986 10 C -0.432384 11 H 0.232809 12 H 0.212730 13 C -0.427174 14 H 0.214437 15 H 0.233444 16 C -0.259785 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C 0.017175 5 C 0.021072 8 C -0.038310 10 C 0.013155 13 C 0.020708 16 C -0.033800 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.413482 2 C -0.898191 3 H 0.475035 4 H 0.423170 5 C -0.897687 6 H 0.423420 7 H 0.478239 8 C -0.413957 9 H 0.425107 10 C -0.894853 11 H 0.485994 12 H 0.407562 13 C -0.890189 14 H 0.410173 15 H 0.488846 16 C -0.436151 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.000014 3 H 0.000000 4 H 0.000000 5 C 0.003972 6 H 0.000000 7 H 0.000000 8 C -0.000475 9 H 0.000000 10 C -0.001296 11 H 0.000000 12 H 0.000000 13 C 0.008830 14 H 0.000000 15 H 0.000000 16 C -0.011044 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 546.5050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0311 Y= -0.0258 Z= 0.0092 Tot= 0.0414 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2255 YY= -48.2728 ZZ= -35.9720 XY= 0.5308 XZ= -0.1520 YZ= 2.7391 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5979 YY= -8.4494 ZZ= 3.8515 XY= 0.5308 XZ= -0.1520 YZ= 2.7391 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1829 YYY= 0.4082 ZZZ= 0.0346 XYY= -0.0718 XXY= -0.2571 XXZ= 0.1062 XZZ= -0.0082 YZZ= -0.1386 YYZ= 0.7716 XYZ= -0.0155 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -309.5137 YYYY= -367.0493 ZZZZ= -91.6644 XXXY= 2.6481 XXXZ= -0.2276 YYYX= 1.7532 YYYZ= 11.8325 ZZZX= -0.3444 ZZZY= 6.2134 XXYY= -116.2573 XXZZ= -69.5960 YYZZ= -68.2054 XXYZ= 1.6977 YYXZ= -0.4845 ZZXY= 0.2340 N-N= 2.357340533187D+02 E-N=-1.009671469056D+03 KE= 2.314236142053D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 92.332 1.019 66.691 -0.684 11.858 49.384 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 1 0.001232152 -0.002099571 -0.001372059 2 6 -0.034958529 0.019605158 0.003636817 3 1 -0.006901674 -0.008873350 0.012991355 4 1 0.000511595 0.001585929 -0.000996466 5 6 0.007072475 0.032396540 0.020879681 6 1 -0.000083240 0.001241648 -0.000948501 7 1 -0.003207025 -0.007463245 0.014244596 8 6 -0.035799420 -0.084987695 0.113344473 9 1 -0.001489794 0.000654305 0.002265857 10 6 0.033890007 -0.020524958 -0.002813746 11 1 0.006242507 0.008677533 -0.011532168 12 1 0.000001985 -0.000745893 -0.001371560 13 6 -0.004372869 -0.032212012 -0.026844246 14 1 0.001200168 -0.000561645 -0.000174379 15 1 0.002415952 0.007646612 -0.013413559 16 6 0.034245711 0.085660645 -0.107896096 ------------------------------------------------------------------- Cartesian Forces: Max 0.113344473 RMS 0.031981569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024069833 RMS 0.005034009 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 --- -0.03445 -0.00149 0.00268 0.00366 0.00704 Eigenvalues --- 0.00759 0.00808 0.00846 0.00913 0.00934 Eigenvalues --- 0.01010 0.01076 0.01117 0.01267 0.01326 Eigenvalues --- 0.01482 0.01614 0.01885 0.02276 0.03111 Eigenvalues --- 0.03373 0.04299 0.04478 0.04835 0.05082 Eigenvalues --- 0.05924 0.06091 0.06143 0.14466 0.18866 Eigenvalues --- 0.19094 0.19552 0.20698 0.23753 0.24217 Eigenvalues --- 0.25065 0.25890 0.27825 0.30658 0.30789 Eigenvalues --- 0.31458 0.31981 Eigenvectors required to have negative eigenvalues: R9 R19 R10 R23 R21 1 -0.27748 0.25263 -0.20802 0.18651 0.17836 D10 D11 R11 D46 D105 1 0.14507 0.14246 -0.14181 0.14135 0.14047 RFO step: Lambda0=5.115033889D-07 Lambda=-5.55889115D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.304 Iteration 1 RMS(Cart)= 0.01045775 RMS(Int)= 0.00022129 Iteration 2 RMS(Cart)= 0.00010407 RMS(Int)= 0.00018755 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03260 -0.00453 0.00000 -0.00535 -0.00531 2.02730 R2 4.92603 0.00211 0.00000 0.05029 0.05027 4.97629 R3 4.90636 0.00239 0.00000 0.04998 0.04997 4.95632 R4 5.04781 0.01072 0.00000 0.10394 0.10385 5.15166 R5 2.02634 -0.00545 0.00000 -0.00255 -0.00257 2.02377 R6 2.02936 0.00033 0.00000 0.00095 0.00089 2.03026 R7 2.62385 -0.01844 0.00000 -0.01731 -0.01695 2.60690 R8 5.06827 0.00203 0.00000 0.04952 0.04951 5.11778 R9 4.18158 0.00449 0.00000 -0.03166 -0.03140 4.15018 R10 5.13387 -0.00342 0.00000 -0.06199 -0.06221 5.07166 R11 4.39200 0.00740 0.00000 0.01126 0.01138 4.40338 R12 4.61887 0.00706 0.00000 0.03094 0.03098 4.64986 R13 4.29431 0.00885 0.00000 0.01909 0.01920 4.31352 R14 5.17788 0.00221 0.00000 -0.01133 -0.01150 5.16639 R15 2.02936 0.00186 0.00000 0.00189 0.00199 2.03136 R16 2.02634 -0.00507 0.00000 -0.00236 -0.00236 2.02398 R17 2.62385 -0.01811 0.00000 -0.01591 -0.01554 2.60831 R18 5.14957 0.00122 0.00000 0.04466 0.04465 5.19422 R19 4.17768 0.00444 0.00000 -0.03330 -0.03305 4.14464 R20 4.37944 0.00837 0.00000 0.01506 0.01515 4.39459 R21 5.09663 -0.00330 0.00000 -0.06021 -0.06036 5.03627 R22 4.67244 0.00611 0.00000 0.02696 0.02699 4.69943 R23 5.21509 -0.00350 0.00000 -0.06431 -0.06449 5.15060 R24 5.22812 0.00307 0.00000 -0.00816 -0.00835 5.21977 R25 4.33565 0.00816 0.00000 0.01487 0.01500 4.35065 R26 5.16592 0.01103 0.00000 0.10456 0.10445 5.27037 R27 4.55951 0.00769 0.00000 0.03296 0.03297 4.59248 R28 5.00722 0.00405 0.00000 -0.00109 -0.00116 5.00606 R29 4.57405 0.00689 0.00000 0.03042 0.03048 4.60453 R30 5.02114 0.00349 0.00000 -0.00517 -0.00529 5.01585 R31 4.14726 0.02407 0.00000 0.10949 0.10908 4.25634 R32 2.03260 -0.00435 0.00000 -0.00575 -0.00568 2.02693 R33 2.02634 -0.00556 0.00000 -0.00240 -0.00240 2.02394 R34 2.02936 0.00214 0.00000 0.00186 0.00184 2.03121 R35 2.62385 -0.01758 0.00000 -0.01514 -0.01478 2.60907 R36 2.02936 0.00247 0.00000 0.00217 0.00220 2.03156 R37 2.02634 -0.00525 0.00000 -0.00218 -0.00223 2.02411 R38 2.62385 -0.01806 0.00000 -0.01636 -0.01608 2.60777 A1 0.98295 -0.00784 0.00000 -0.01718 -0.01710 0.96585 A2 2.05023 -0.00176 0.00000 -0.00354 -0.00344 2.04679 A3 2.11876 0.00038 0.00000 0.00420 0.00340 2.12215 A4 2.16765 -0.00221 0.00000 0.01376 0.01369 2.18134 A5 1.19566 0.00153 0.00000 0.01739 0.01740 1.21306 A6 1.15451 0.00433 0.00000 0.02603 0.02602 1.18053 A7 1.98120 -0.00192 0.00000 0.01852 0.01845 1.99965 A8 2.11420 0.00139 0.00000 -0.00067 -0.00041 2.11379 A9 1.23068 -0.00136 0.00000 -0.01671 -0.01671 1.21397 A10 1.92811 -0.00592 0.00000 -0.02601 -0.02617 1.90194 A11 2.31476 -0.00463 0.00000 -0.01817 -0.01828 2.29648 A12 1.65284 -0.00487 0.00000 -0.02497 -0.02503 1.62781 A13 1.88732 0.00271 0.00000 0.02668 0.02673 1.91404 A14 0.87483 -0.00539 0.00000 -0.01032 -0.01045 0.86438 A15 1.21381 -0.00320 0.00000 -0.00180 -0.00185 1.21196 A16 1.01348 -0.00657 0.00000 -0.01236 -0.01241 1.00107 A17 0.72920 -0.00096 0.00000 0.00633 0.00623 0.73543 A18 0.85332 -0.00274 0.00000 0.00254 0.00247 0.85579 A19 0.93497 -0.00679 0.00000 -0.00844 -0.00855 0.92642 A20 2.05023 -0.00268 0.00000 -0.00431 -0.00421 2.04602 A21 2.11420 0.00239 0.00000 0.00080 0.00096 2.11516 A22 1.23837 -0.00082 0.00000 -0.01356 -0.01363 1.22475 A23 1.62229 -0.00511 0.00000 -0.02214 -0.02219 1.60010 A24 2.29904 -0.00474 0.00000 -0.01530 -0.01544 2.28360 A25 2.11876 0.00028 0.00000 0.00351 0.00268 2.12144 A26 2.19326 -0.00209 0.00000 0.01344 0.01338 2.20665 A27 1.19246 0.00411 0.00000 0.02468 0.02468 1.21713 A28 1.20051 0.00137 0.00000 0.01679 0.01681 1.21732 A29 1.99778 -0.00200 0.00000 0.01777 0.01774 2.01552 A30 1.88265 0.00284 0.00000 0.02782 0.02784 1.91049 A31 0.86303 -0.00503 0.00000 -0.00946 -0.00957 0.85346 A32 1.00270 -0.00626 0.00000 -0.01146 -0.01151 0.99119 A33 1.20786 -0.00309 0.00000 -0.00168 -0.00173 1.20613 A34 0.73429 -0.00108 0.00000 0.00597 0.00585 0.74014 A35 0.92956 -0.00668 0.00000 -0.00800 -0.00811 0.92145 A36 0.85377 -0.00276 0.00000 0.00219 0.00214 0.85591 A37 2.05674 0.00042 0.00000 -0.00084 -0.00093 2.05580 A38 2.05674 -0.00032 0.00000 -0.00170 -0.00176 2.05498 A39 2.20172 -0.00636 0.00000 -0.00592 -0.00567 2.19605 A40 1.12053 -0.00164 0.00000 0.01141 0.01146 1.13199 A41 1.10315 -0.00127 0.00000 0.01198 0.01202 1.11518 A42 2.16971 -0.00010 0.00000 0.00255 0.00149 2.17120 A43 2.04897 -0.00790 0.00000 -0.03335 -0.03333 2.01564 A44 2.25770 -0.00674 0.00000 -0.03009 -0.03020 2.22750 A45 2.07062 -0.00830 0.00000 -0.03548 -0.03546 2.03516 A46 2.26387 -0.00695 0.00000 -0.03090 -0.03102 2.23285 A47 0.83900 -0.00613 0.00000 -0.01893 -0.01869 0.82031 A48 1.21748 -0.00550 0.00000 -0.01831 -0.01812 1.19936 A49 0.83807 -0.00624 0.00000 -0.01898 -0.01878 0.81930 A50 1.21564 -0.00542 0.00000 -0.01772 -0.01756 1.19808 A51 1.06581 -0.00999 0.00000 -0.01508 -0.01511 1.05070 A52 1.13642 -0.00748 0.00000 -0.00835 -0.00843 1.12799 A53 1.13677 -0.00762 0.00000 -0.00904 -0.00912 1.12765 A54 1.01490 -0.00618 0.00000 -0.00427 -0.00434 1.01056 A55 0.90167 -0.00510 0.00000 -0.00972 -0.00973 0.89194 A56 0.89958 -0.00493 0.00000 -0.00893 -0.00897 0.89061 A57 0.94266 -0.00745 0.00000 -0.01515 -0.01512 0.92754 A58 0.89576 -0.00565 0.00000 -0.01009 -0.01021 0.88555 A59 1.22108 -0.00344 0.00000 -0.00114 -0.00118 1.21990 A60 1.03972 -0.00690 0.00000 -0.01312 -0.01315 1.02657 A61 2.25020 -0.00255 0.00000 0.01204 0.01197 2.26217 A62 1.15700 -0.00070 0.00000 -0.01158 -0.01158 1.14542 A63 0.72070 -0.00106 0.00000 0.00688 0.00678 0.72748 A64 0.84746 -0.00281 0.00000 0.00316 0.00311 0.85058 A65 1.22868 0.00139 0.00000 0.01684 0.01682 1.24550 A66 2.20524 -0.00426 0.00000 -0.01089 -0.01098 2.19426 A67 0.94817 -0.00697 0.00000 -0.00887 -0.00899 0.93918 A68 1.21174 0.00431 0.00000 0.02487 0.02486 1.23660 A69 1.55323 -0.00471 0.00000 -0.01922 -0.01924 1.53399 A70 1.93466 0.00250 0.00000 0.02607 0.02606 1.96073 A71 2.03183 -0.00204 0.00000 0.01800 0.01792 2.04975 A72 2.05023 -0.00196 0.00000 -0.00310 -0.00304 2.04718 A73 2.11876 -0.00004 0.00000 0.00260 0.00182 2.12058 A74 2.11420 0.00200 0.00000 0.00050 0.00061 2.11481 A75 0.89832 -0.00556 0.00000 -0.01014 -0.01026 0.88806 A76 1.04682 -0.00683 0.00000 -0.01338 -0.01342 1.03340 A77 1.15471 -0.00067 0.00000 -0.01264 -0.01268 1.14203 A78 2.24407 -0.00296 0.00000 0.00947 0.00940 2.25348 A79 0.95058 -0.00710 0.00000 -0.00924 -0.00936 0.94122 A80 1.58686 -0.00510 0.00000 -0.02197 -0.02201 1.56485 A81 1.19737 0.00386 0.00000 0.02279 0.02277 1.22014 A82 1.91397 0.00268 0.00000 0.02683 0.02685 1.94083 A83 2.03626 -0.00262 0.00000 0.01496 0.01489 2.05115 A84 2.05023 -0.00231 0.00000 -0.00379 -0.00373 2.04650 A85 2.11420 0.00235 0.00000 0.00145 0.00159 2.11579 A86 2.11876 -0.00004 0.00000 0.00235 0.00167 2.12043 A87 0.84882 -0.00624 0.00000 -0.01888 -0.01866 0.83016 A88 1.21044 -0.00578 0.00000 -0.01663 -0.01649 1.19395 A89 0.84485 -0.00623 0.00000 -0.01816 -0.01796 0.82689 A90 1.20347 -0.00541 0.00000 -0.01617 -0.01599 1.18748 A91 2.29492 -0.00674 0.00000 -0.00593 -0.00569 2.28923 A92 1.04578 -0.00969 0.00000 -0.01370 -0.01376 1.03202 A93 1.09933 -0.00712 0.00000 -0.00667 -0.00676 1.09256 A94 2.01725 -0.00787 0.00000 -0.03238 -0.03239 1.98486 A95 1.10086 -0.00752 0.00000 -0.00679 -0.00688 1.09398 A96 0.97472 -0.00595 0.00000 -0.00251 -0.00257 0.97215 A97 0.87587 -0.00521 0.00000 -0.00763 -0.00769 0.86817 A98 1.18101 -0.00140 0.00000 0.01089 0.01099 1.19200 A99 2.19133 -0.00682 0.00000 -0.02753 -0.02766 2.16366 A100 1.34229 -0.00060 0.00000 -0.02136 -0.02152 1.32077 A101 2.01759 -0.00779 0.00000 -0.03198 -0.03201 1.98558 A102 0.86816 -0.00457 0.00000 -0.00675 -0.00680 0.86135 A103 1.20265 -0.00153 0.00000 0.01056 0.01059 1.21324 A104 2.20441 -0.00639 0.00000 -0.02778 -0.02789 2.17652 A105 2.05674 0.00029 0.00000 -0.00016 -0.00021 2.05652 A106 2.05674 0.00001 0.00000 -0.00043 -0.00048 2.05626 A107 2.16971 -0.00030 0.00000 0.00059 -0.00037 2.16934 D1 2.03150 0.00072 0.00000 -0.00025 -0.00019 2.03132 D2 1.81346 0.00123 0.00000 -0.00250 -0.00244 1.81102 D3 2.59008 0.00107 0.00000 0.00501 0.00494 2.59502 D4 2.53074 0.00205 0.00000 0.01080 0.01095 2.54169 D5 -1.88438 -0.00046 0.00000 -0.00401 -0.00404 -1.88842 D6 -1.99325 -0.00101 0.00000 -0.00070 -0.00079 -1.99404 D7 -2.55189 -0.00116 0.00000 -0.00587 -0.00581 -2.55770 D8 1.88125 0.00078 0.00000 0.00542 0.00545 1.88670 D9 -2.53417 -0.00204 0.00000 -0.01040 -0.01054 -2.54471 D10 0.00000 0.00860 0.00000 0.04507 0.04519 0.04519 D11 3.14159 -0.00268 0.00000 -0.00881 -0.00884 3.13276 D12 1.80159 0.00142 0.00000 0.03787 0.03806 1.83966 D13 1.36602 0.00421 0.00000 0.04869 0.04847 1.41448 D14 3.14159 0.00550 0.00000 0.01213 0.01208 -3.12951 D15 0.00000 -0.00579 0.00000 -0.04175 -0.04194 -0.04194 D16 -1.34000 -0.00168 0.00000 0.00493 0.00496 -1.33504 D17 -1.77558 0.00111 0.00000 0.01575 0.01537 -1.76021 D18 -1.26758 0.00197 0.00000 -0.00066 -0.00071 -1.26828 D19 1.87402 -0.00931 0.00000 -0.05453 -0.05473 1.81929 D20 0.53402 -0.00520 0.00000 -0.00786 -0.00783 0.52619 D21 0.09844 -0.00241 0.00000 0.00296 0.00258 0.10101 D22 -2.53913 -0.00209 0.00000 -0.00873 -0.00889 -2.54802 D23 1.81448 0.00059 0.00000 0.00717 0.00721 1.82169 D24 -2.00472 -0.00059 0.00000 -0.00039 -0.00046 -2.00518 D25 -1.78117 -0.00105 0.00000 0.00181 0.00174 -1.77943 D26 -2.56905 -0.00091 0.00000 -0.00542 -0.00539 -2.57443 D27 2.55384 0.00340 0.00000 0.00591 0.00593 2.55977 D28 1.87117 0.00440 0.00000 0.01097 0.01079 1.88195 D29 -1.51763 -0.00178 0.00000 -0.00867 -0.00875 -1.52639 D30 -2.55074 -0.00094 0.00000 0.00354 0.00328 -2.54747 D31 -3.00013 -0.00287 0.00000 0.00020 -0.00003 -3.00016 D32 -2.02672 -0.00310 0.00000 -0.00605 -0.00635 -2.03307 D33 -1.09012 0.00097 0.00000 -0.00131 -0.00135 -1.09147 D34 -2.12323 0.00180 0.00000 0.01090 0.01068 -2.11255 D35 -2.57262 -0.00012 0.00000 0.00756 0.00738 -2.56524 D36 -1.59921 -0.00035 0.00000 0.00130 0.00106 -1.59815 D37 -2.03477 -0.00218 0.00000 -0.01376 -0.01368 -2.04845 D38 -3.06789 -0.00134 0.00000 -0.00155 -0.00165 -3.06953 D39 2.76591 -0.00327 0.00000 -0.00489 -0.00495 2.76096 D40 -2.54386 -0.00350 0.00000 -0.01115 -0.01127 -2.55513 D41 3.14159 -0.00554 0.00000 -0.00883 -0.00877 3.13282 D42 0.00000 0.00575 0.00000 0.04504 0.04523 0.04523 D43 1.34853 0.00176 0.00000 -0.00098 -0.00106 1.34748 D44 1.79674 -0.00115 0.00000 -0.01287 -0.01247 1.78427 D45 0.00000 -0.00872 0.00000 -0.04592 -0.04600 -0.04600 D46 3.14159 0.00256 0.00000 0.00795 0.00800 -3.13359 D47 -1.79306 -0.00143 0.00000 -0.03807 -0.03828 -1.83134 D48 -1.34485 -0.00433 0.00000 -0.04996 -0.04970 -1.39455 D49 1.30993 -0.00226 0.00000 -0.00092 -0.00086 1.30907 D50 -1.83167 0.00902 0.00000 0.05296 0.05314 -1.77853 D51 -0.48313 0.00503 0.00000 0.00693 0.00686 -0.47628 D52 -0.03492 0.00213 0.00000 -0.00496 -0.00456 -0.03948 D53 -1.82506 -0.00161 0.00000 -0.00724 -0.00725 -1.83231 D54 2.52666 0.00201 0.00000 0.00804 0.00823 2.53489 D55 2.02806 0.00093 0.00000 0.00053 0.00061 2.02867 D56 2.59836 0.00099 0.00000 0.00499 0.00495 2.60331 D57 1.80240 0.00125 0.00000 -0.00192 -0.00183 1.80057 D58 -1.84163 -0.00422 0.00000 -0.01073 -0.01055 -1.85218 D59 1.50673 0.00159 0.00000 0.00848 0.00855 1.51528 D60 2.54577 0.00081 0.00000 -0.00477 -0.00448 2.54128 D61 2.99946 0.00260 0.00000 -0.00116 -0.00099 2.99847 D62 1.98143 0.00308 0.00000 0.00665 0.00691 1.98834 D63 2.06901 0.00202 0.00000 0.01344 0.01332 2.08233 D64 3.10805 0.00125 0.00000 0.00020 0.00028 3.10833 D65 -2.72144 0.00303 0.00000 0.00380 0.00377 -2.71767 D66 2.54371 0.00352 0.00000 0.01161 0.01168 2.55539 D67 1.11465 -0.00093 0.00000 0.00166 0.00168 1.11633 D68 2.15369 -0.00171 0.00000 -0.01159 -0.01136 2.14233 D69 2.60738 0.00008 0.00000 -0.00799 -0.00786 2.59952 D70 1.58935 0.00056 0.00000 -0.00017 0.00004 1.58939 D71 1.90019 0.00010 0.00000 0.01186 0.01177 1.91195 D72 1.60719 0.00033 0.00000 -0.00193 -0.00169 1.60549 D73 2.53451 0.00349 0.00000 0.01166 0.01174 2.54625 D74 1.96023 0.00313 0.00000 0.00830 0.00857 1.96880 D75 1.16967 -0.00124 0.00000 -0.00001 0.00004 1.16971 D76 2.09699 0.00192 0.00000 0.01357 0.01347 2.11046 D77 1.52271 0.00156 0.00000 0.01022 0.01031 1.53301 D78 2.18090 -0.00197 0.00000 -0.01313 -0.01289 2.16801 D79 3.10823 0.00120 0.00000 0.00046 0.00054 3.10877 D80 2.53394 0.00084 0.00000 -0.00290 -0.00263 2.53131 D81 2.64173 -0.00009 0.00000 -0.01046 -0.01028 2.63145 D82 -2.71414 0.00308 0.00000 0.00313 0.00315 -2.71098 D83 2.99476 0.00272 0.00000 -0.00023 -0.00001 2.99475 D84 0.98230 0.00281 0.00000 -0.00521 -0.00512 0.97718 D85 -2.52764 -0.00360 0.00000 -0.01197 -0.01202 -2.53966 D86 -1.99293 -0.00357 0.00000 -0.00861 -0.00886 -2.00179 D87 -2.05455 -0.00175 0.00000 -0.01438 -0.01424 -2.06879 D88 -1.51984 -0.00172 0.00000 -0.01102 -0.01108 -1.53092 D89 -3.06711 -0.00119 0.00000 -0.00136 -0.00145 -3.06856 D90 -2.53240 -0.00116 0.00000 0.00200 0.00171 -2.53069 D91 2.75395 -0.00298 0.00000 -0.00375 -0.00379 2.75016 D92 -2.99452 -0.00295 0.00000 -0.00039 -0.00063 -2.99515 D93 -0.94597 -0.00317 0.00000 0.00249 0.00240 -0.94357 D94 -3.11412 0.00013 0.00000 0.00001 -0.00003 -3.11416 D95 -1.79786 -0.00219 0.00000 0.00570 0.00573 -1.79214 D96 1.83143 0.00262 0.00000 -0.00560 -0.00570 1.82573 D97 -3.13550 0.00030 0.00000 0.00008 0.00006 -3.13544 D98 -0.48057 0.00499 0.00000 0.00724 0.00724 -0.47333 D99 -0.05832 0.00249 0.00000 -0.00073 -0.00051 -0.05883 D100 1.36118 -0.00204 0.00000 0.00163 0.00167 1.36285 D101 -1.78041 0.00907 0.00000 0.05212 0.05227 -1.72814 D102 -1.84175 -0.00152 0.00000 -0.03743 -0.03756 -1.87931 D103 -1.41950 -0.00402 0.00000 -0.04540 -0.04531 -1.46481 D104 0.00000 -0.00855 0.00000 -0.04305 -0.04312 -0.04312 D105 -3.14159 0.00255 0.00000 0.00744 0.00747 -3.13412 D106 1.29984 0.00177 0.00000 0.00115 0.00113 1.30096 D107 1.72209 -0.00074 0.00000 -0.00682 -0.00662 1.71547 D108 3.14159 -0.00527 0.00000 -0.00446 -0.00444 3.13715 D109 0.00000 0.00584 0.00000 0.04602 0.04616 0.04616 D110 -0.36127 -0.00028 0.00000 -0.00457 -0.00467 -0.36593 D111 0.53191 -0.00523 0.00000 -0.00867 -0.00862 0.52329 D112 0.12075 -0.00284 0.00000 -0.00069 -0.00094 0.11981 D113 -1.33278 0.00201 0.00000 -0.00196 -0.00198 -1.33477 D114 1.80881 -0.00909 0.00000 -0.05245 -0.05258 1.75623 D115 -2.17008 0.00312 0.00000 0.00373 0.00363 -2.16644 D116 -1.27690 -0.00183 0.00000 -0.00037 -0.00032 -1.27722 D117 -1.68806 0.00056 0.00000 0.00760 0.00736 -1.68070 D118 3.14159 0.00542 0.00000 0.00634 0.00632 -3.13528 D119 0.00000 -0.00569 0.00000 -0.04415 -0.04428 -0.04428 D120 0.97152 0.00575 0.00000 0.03763 0.03763 1.00915 D121 1.86470 0.00080 0.00000 0.03353 0.03368 1.89837 D122 1.45353 0.00320 0.00000 0.04151 0.04136 1.49489 D123 0.00000 0.00805 0.00000 0.04025 0.04031 0.04031 D124 -3.14159 -0.00305 0.00000 -0.01024 -0.01028 3.13131 Item Value Threshold Converged? Maximum Force 0.024070 0.000450 NO RMS Force 0.005034 0.000300 NO Maximum Displacement 0.052607 0.001800 NO RMS Displacement 0.010497 0.001200 NO Predicted change in Energy=-1.986306D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.212493 0.195825 0.900373 2 6 0 1.548372 -0.958573 0.875795 3 1 0 2.109016 -0.280631 1.486506 4 1 0 2.046464 -1.851873 0.546884 5 6 0 -0.544356 -1.546045 -0.235530 6 1 0 -0.155377 -2.471591 -0.619687 7 1 0 -1.564304 -1.311198 -0.462866 8 6 0 0.228651 -0.718548 0.553658 9 1 0 1.639301 -1.049578 -1.829363 10 6 0 -0.173733 0.018973 -1.726736 11 1 0 -0.706492 -0.647353 -2.374244 12 1 0 -0.708886 0.870451 -1.347344 13 6 0 1.897992 0.636046 -0.593278 14 1 0 1.469495 1.518641 -0.153778 15 1 0 2.928683 0.434231 -0.382981 16 6 0 1.158949 -0.179699 -1.425563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.105679 0.000000 3 H 2.441305 1.070932 0.000000 4 H 3.069350 1.074366 1.831831 0.000000 5 C 2.105830 2.441244 3.406914 2.723609 0.000000 6 H 3.070660 2.725518 3.789964 2.567691 1.074949 7 H 2.440683 3.406627 4.284320 3.788082 1.071042 8 C 1.072799 1.379510 2.144237 2.142176 1.380256 9 H 3.525851 2.708215 3.436117 2.540868 2.748661 10 C 2.633340 3.270230 3.952927 3.687639 2.193249 11 H 3.417324 3.967874 4.792386 4.190779 2.325518 12 H 2.398699 3.658263 4.158878 4.311740 2.665081 13 C 2.622773 2.196183 2.282615 2.740758 3.294627 14 H 2.385405 2.683808 2.517319 3.490585 3.668048 15 H 3.401591 2.330166 2.162837 2.620921 4.000654 16 C 2.726142 2.460597 3.064794 2.733934 2.486831 6 7 8 9 10 6 H 0.000000 7 H 1.831988 0.000000 8 C 2.144149 2.144584 0.000000 9 H 2.589653 3.492684 2.788961 0.000000 10 C 2.725583 2.302262 2.430236 2.106993 0.000000 11 H 2.590375 2.197703 3.074438 2.441603 1.071023 12 H 3.464838 2.504722 2.649094 3.071292 1.074869 13 C 3.724839 3.974451 2.436614 2.106218 2.440809 14 H 4.333500 4.160223 2.654274 3.071183 2.724592 15 H 4.243966 4.820771 3.081617 2.440536 3.406332 16 C 2.762183 3.102126 2.252361 1.072605 1.380658 11 12 13 14 15 11 H 0.000000 12 H 1.832555 0.000000 13 C 3.406214 2.723853 0.000000 14 H 3.789053 2.567118 1.075056 0.000000 15 H 4.283626 3.788428 1.071110 1.832405 0.000000 16 C 2.144427 2.144234 1.379972 2.144350 2.143792 16 16 C 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 1 0 -0.035515 0.795923 -1.534984 2 6 0 1.154825 1.151311 0.165214 3 1 0 2.084158 1.110756 -0.365439 4 1 0 1.198827 1.345501 1.220968 5 6 0 -1.283393 1.031511 0.144844 6 1 0 -1.365828 1.222521 1.199469 7 1 0 -2.194872 0.901120 -0.402270 8 6 0 -0.054028 0.999564 -0.481853 9 1 0 0.067423 -0.905427 1.551509 10 6 0 -1.158822 -1.138806 -0.145925 11 1 0 -2.076378 -1.138914 0.406507 12 1 0 -1.225117 -1.261764 -1.211677 13 6 0 1.278792 -1.015912 -0.167948 14 1 0 1.338550 -1.130789 -1.235177 15 1 0 2.201509 -0.920686 0.367592 16 6 0 0.063833 -1.030709 0.486252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5386798 4.3976997 2.6595808 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.0223904719 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.508961543 A.U. after 13 cycles Convg = 0.4280D-08 -V/T = 2.0001 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 1 -0.000400939 -0.000507224 0.000923102 2 6 -0.026133395 0.019579123 0.002263791 3 1 -0.005824914 -0.007968488 0.013055682 4 1 0.000412008 0.001606150 -0.000397556 5 6 0.004079738 0.028779243 0.013211570 6 1 -0.000507351 0.001620304 -0.000375351 7 1 -0.004068717 -0.007144984 0.013329823 8 6 -0.033929132 -0.073417598 0.103345306 9 1 0.000201826 -0.000714258 -0.000125606 10 6 0.025215269 -0.020836174 -0.001190164 11 1 0.005139103 0.007866596 -0.011662629 12 1 0.000367831 -0.001027571 -0.001974475 13 6 -0.001495845 -0.028752123 -0.018768445 14 1 0.001648675 -0.000958462 -0.000849207 15 1 0.003360123 0.007419832 -0.012468193 16 6 0.031935721 0.074455635 -0.098317648 ------------------------------------------------------------------- Cartesian Forces: Max 0.103345306 RMS 0.028420713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021077105 RMS 0.004201011 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 --- -0.03444 -0.00122 0.00268 0.00366 0.00706 Eigenvalues --- 0.00759 0.00808 0.00846 0.00913 0.00934 Eigenvalues --- 0.01010 0.01074 0.01114 0.01267 0.01325 Eigenvalues --- 0.01481 0.01614 0.01884 0.02274 0.03115 Eigenvalues --- 0.03371 0.04298 0.04476 0.04834 0.05079 Eigenvalues --- 0.05918 0.06082 0.06139 0.14459 0.18863 Eigenvalues --- 0.19089 0.19548 0.20690 0.23743 0.24210 Eigenvalues --- 0.25067 0.25901 0.27821 0.30651 0.30783 Eigenvalues --- 0.31458 0.31976 Eigenvectors required to have negative eigenvalues: R9 R19 R10 R23 R21 1 -0.27804 0.25356 -0.20760 0.18635 0.17821 D10 D11 R11 D46 D105 1 0.14446 0.14287 -0.14262 0.14181 0.14080 RFO step: Lambda0=4.465809328D-07 Lambda=-4.80774326D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.307 Iteration 1 RMS(Cart)= 0.01025785 RMS(Int)= 0.00021261 Iteration 2 RMS(Cart)= 0.00010009 RMS(Int)= 0.00018370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02730 -0.00345 0.00000 -0.00388 -0.00381 2.02349 R2 4.97629 0.00307 0.00000 0.05334 0.05329 5.02959 R3 4.95632 0.00325 0.00000 0.05304 0.05301 5.00933 R4 5.15166 0.01042 0.00000 0.10638 0.10633 5.25799 R5 2.02377 -0.00394 0.00000 -0.00151 -0.00152 2.02225 R6 2.03026 0.00021 0.00000 0.00078 0.00072 2.03097 R7 2.60690 -0.01358 0.00000 -0.01170 -0.01133 2.59557 R8 5.11778 0.00291 0.00000 0.05158 0.05156 5.16934 R9 4.15018 0.00360 0.00000 -0.03245 -0.03226 4.11792 R10 5.07166 -0.00335 0.00000 -0.06121 -0.06145 5.01022 R11 4.40338 0.00651 0.00000 0.01147 0.01155 4.41492 R12 4.64986 0.00702 0.00000 0.03147 0.03150 4.68136 R13 4.31352 0.00779 0.00000 0.01933 0.01940 4.33292 R14 5.16639 0.00229 0.00000 -0.01035 -0.01048 5.15591 R15 2.03136 0.00134 0.00000 0.00158 0.00167 2.03303 R16 2.02398 -0.00366 0.00000 -0.00137 -0.00136 2.02261 R17 2.60831 -0.01330 0.00000 -0.01047 -0.01009 2.59822 R18 5.19422 0.00219 0.00000 0.04676 0.04672 5.24094 R19 4.14464 0.00348 0.00000 -0.03424 -0.03407 4.11057 R20 4.39459 0.00729 0.00000 0.01489 0.01494 4.40953 R21 5.03627 -0.00321 0.00000 -0.05937 -0.05954 4.97673 R22 4.69943 0.00622 0.00000 0.02753 0.02755 4.72698 R23 5.15060 -0.00346 0.00000 -0.06396 -0.06415 5.08646 R24 5.21977 0.00293 0.00000 -0.00720 -0.00733 5.21244 R25 4.35065 0.00715 0.00000 0.01510 0.01519 4.36583 R26 5.27037 0.01061 0.00000 0.10634 0.10628 5.37665 R27 4.59248 0.00755 0.00000 0.03364 0.03365 4.62613 R28 5.00606 0.00389 0.00000 0.00069 0.00067 5.00673 R29 4.60453 0.00694 0.00000 0.03144 0.03150 4.63603 R30 5.01585 0.00335 0.00000 -0.00347 -0.00353 5.01232 R31 4.25634 0.02108 0.00000 0.10779 0.10750 4.36385 R32 2.02693 -0.00333 0.00000 -0.00417 -0.00407 2.02286 R33 2.02394 -0.00400 0.00000 -0.00135 -0.00134 2.02260 R34 2.03121 0.00152 0.00000 0.00141 0.00139 2.03260 R35 2.60907 -0.01289 0.00000 -0.00995 -0.00960 2.59947 R36 2.03156 0.00176 0.00000 0.00166 0.00168 2.03324 R37 2.02411 -0.00379 0.00000 -0.00124 -0.00127 2.02283 R38 2.60777 -0.01332 0.00000 -0.01110 -0.01081 2.59696 A1 0.96585 -0.00601 0.00000 -0.01574 -0.01566 0.95019 A2 2.04679 -0.00132 0.00000 -0.00307 -0.00297 2.04382 A3 2.12215 0.00029 0.00000 0.00283 0.00198 2.12413 A4 2.18134 -0.00131 0.00000 0.01510 0.01504 2.19638 A5 1.21306 0.00158 0.00000 0.01822 0.01825 1.23130 A6 1.18053 0.00378 0.00000 0.02623 0.02623 1.20676 A7 1.99965 -0.00107 0.00000 0.01995 0.01989 2.01954 A8 2.11379 0.00094 0.00000 -0.00070 -0.00047 2.11332 A9 1.21397 -0.00139 0.00000 -0.01634 -0.01633 1.19764 A10 1.90194 -0.00505 0.00000 -0.02499 -0.02514 1.87680 A11 2.29648 -0.00400 0.00000 -0.01741 -0.01750 2.27898 A12 1.62781 -0.00418 0.00000 -0.02385 -0.02390 1.60391 A13 1.91404 0.00276 0.00000 0.02697 0.02700 1.94104 A14 0.86438 -0.00427 0.00000 -0.00954 -0.00966 0.85472 A15 1.21196 -0.00255 0.00000 -0.00144 -0.00150 1.21046 A16 1.00107 -0.00511 0.00000 -0.01122 -0.01127 0.98980 A17 0.73543 -0.00070 0.00000 0.00617 0.00608 0.74151 A18 0.85579 -0.00212 0.00000 0.00288 0.00280 0.85860 A19 0.92642 -0.00527 0.00000 -0.00735 -0.00746 0.91895 A20 2.04602 -0.00200 0.00000 -0.00366 -0.00356 2.04245 A21 2.11516 0.00170 0.00000 0.00038 0.00051 2.11568 A22 1.22475 -0.00094 0.00000 -0.01324 -0.01328 1.21147 A23 1.60010 -0.00428 0.00000 -0.02075 -0.02078 1.57932 A24 2.28360 -0.00402 0.00000 -0.01434 -0.01446 2.26914 A25 2.12144 0.00020 0.00000 0.00207 0.00121 2.12264 A26 2.20665 -0.00122 0.00000 0.01475 0.01471 2.22135 A27 1.21713 0.00359 0.00000 0.02492 0.02494 1.24207 A28 1.21732 0.00144 0.00000 0.01762 0.01766 1.23498 A29 2.01552 -0.00114 0.00000 0.01924 0.01921 2.03473 A30 1.91049 0.00289 0.00000 0.02808 0.02809 1.93858 A31 0.85346 -0.00397 0.00000 -0.00872 -0.00883 0.84462 A32 0.99119 -0.00486 0.00000 -0.01041 -0.01046 0.98073 A33 1.20613 -0.00245 0.00000 -0.00131 -0.00135 1.20478 A34 0.74014 -0.00079 0.00000 0.00579 0.00568 0.74582 A35 0.92145 -0.00517 0.00000 -0.00694 -0.00706 0.91439 A36 0.85591 -0.00213 0.00000 0.00260 0.00254 0.85844 A37 2.05580 0.00008 0.00000 -0.00120 -0.00126 2.05454 A38 2.05498 -0.00046 0.00000 -0.00182 -0.00185 2.05313 A39 2.19605 -0.00516 0.00000 -0.00385 -0.00365 2.19240 A40 1.13199 -0.00118 0.00000 0.01276 0.01280 1.14479 A41 1.11518 -0.00091 0.00000 0.01323 0.01326 1.12844 A42 2.17120 -0.00008 0.00000 0.00064 -0.00044 2.17076 A43 2.01564 -0.00669 0.00000 -0.03266 -0.03264 1.98301 A44 2.22750 -0.00590 0.00000 -0.03013 -0.03024 2.19726 A45 2.03516 -0.00706 0.00000 -0.03472 -0.03470 2.00046 A46 2.23285 -0.00610 0.00000 -0.03094 -0.03106 2.20180 A47 0.82031 -0.00490 0.00000 -0.01763 -0.01742 0.80289 A48 1.19936 -0.00453 0.00000 -0.01755 -0.01738 1.18198 A49 0.81930 -0.00499 0.00000 -0.01769 -0.01751 0.80179 A50 1.19808 -0.00447 0.00000 -0.01701 -0.01687 1.18121 A51 1.05070 -0.00774 0.00000 -0.01318 -0.01322 1.03748 A52 1.12799 -0.00582 0.00000 -0.00726 -0.00735 1.12063 A53 1.12765 -0.00593 0.00000 -0.00789 -0.00797 1.11968 A54 1.01056 -0.00474 0.00000 -0.00337 -0.00345 1.00711 A55 0.89194 -0.00412 0.00000 -0.00921 -0.00924 0.88270 A56 0.89061 -0.00399 0.00000 -0.00852 -0.00858 0.88203 A57 0.92754 -0.00567 0.00000 -0.01361 -0.01359 0.91394 A58 0.88555 -0.00446 0.00000 -0.00938 -0.00949 0.87606 A59 1.21990 -0.00271 0.00000 -0.00077 -0.00081 1.21909 A60 1.02657 -0.00538 0.00000 -0.01209 -0.01213 1.01444 A61 2.26217 -0.00161 0.00000 0.01311 0.01306 2.27524 A62 1.14542 -0.00076 0.00000 -0.01089 -0.01088 1.13455 A63 0.72748 -0.00075 0.00000 0.00679 0.00670 0.73418 A64 0.85058 -0.00214 0.00000 0.00361 0.00355 0.85413 A65 1.24550 0.00144 0.00000 0.01753 0.01753 1.26303 A66 2.19426 -0.00354 0.00000 -0.00969 -0.00976 2.18450 A67 0.93918 -0.00541 0.00000 -0.00785 -0.00797 0.93121 A68 1.23660 0.00373 0.00000 0.02493 0.02493 1.26153 A69 1.53399 -0.00391 0.00000 -0.01772 -0.01773 1.51626 A70 1.96073 0.00256 0.00000 0.02617 0.02615 1.98688 A71 2.04975 -0.00118 0.00000 0.01926 0.01919 2.06894 A72 2.04718 -0.00145 0.00000 -0.00277 -0.00272 2.04447 A73 2.12058 -0.00005 0.00000 0.00137 0.00056 2.12114 A74 2.11481 0.00139 0.00000 0.00010 0.00018 2.11499 A75 0.88806 -0.00441 0.00000 -0.00943 -0.00955 0.87851 A76 1.03340 -0.00535 0.00000 -0.01236 -0.01241 1.02099 A77 1.14203 -0.00078 0.00000 -0.01210 -0.01213 1.12990 A78 2.25348 -0.00201 0.00000 0.01062 0.01056 2.26404 A79 0.94122 -0.00552 0.00000 -0.00817 -0.00829 0.93293 A80 1.56485 -0.00427 0.00000 -0.02040 -0.02042 1.54443 A81 1.22014 0.00333 0.00000 0.02293 0.02293 1.24307 A82 1.94083 0.00271 0.00000 0.02690 0.02691 1.96774 A83 2.05115 -0.00170 0.00000 0.01636 0.01630 2.06745 A84 2.04650 -0.00174 0.00000 -0.00329 -0.00323 2.04327 A85 2.11579 0.00167 0.00000 0.00092 0.00102 2.11681 A86 2.12043 -0.00001 0.00000 0.00137 0.00066 2.12109 A87 0.83016 -0.00499 0.00000 -0.01759 -0.01739 0.81277 A88 1.19395 -0.00471 0.00000 -0.01581 -0.01570 1.17825 A89 0.82689 -0.00497 0.00000 -0.01690 -0.01673 0.81016 A90 1.18748 -0.00442 0.00000 -0.01541 -0.01525 1.17222 A91 2.28923 -0.00551 0.00000 -0.00431 -0.00411 2.28512 A92 1.03202 -0.00748 0.00000 -0.01178 -0.01185 1.02017 A93 1.09256 -0.00548 0.00000 -0.00549 -0.00560 1.08697 A94 1.98486 -0.00663 0.00000 -0.03143 -0.03143 1.95343 A95 1.09398 -0.00579 0.00000 -0.00548 -0.00559 1.08839 A96 0.97215 -0.00450 0.00000 -0.00145 -0.00152 0.97063 A97 0.86817 -0.00414 0.00000 -0.00699 -0.00707 0.86111 A98 1.19200 -0.00106 0.00000 0.01180 0.01188 1.20387 A99 2.16366 -0.00587 0.00000 -0.02721 -0.02734 2.13633 A100 1.32077 -0.00114 0.00000 -0.02229 -0.02244 1.29833 A101 1.98558 -0.00657 0.00000 -0.03108 -0.03111 1.95447 A102 0.86135 -0.00366 0.00000 -0.00628 -0.00635 0.85500 A103 1.21324 -0.00118 0.00000 0.01140 0.01142 1.22466 A104 2.17652 -0.00555 0.00000 -0.02759 -0.02770 2.14881 A105 2.05652 0.00003 0.00000 -0.00046 -0.00050 2.05602 A106 2.05626 -0.00017 0.00000 -0.00063 -0.00067 2.05560 A107 2.16934 -0.00029 0.00000 -0.00099 -0.00195 2.16739 D1 2.03132 0.00063 0.00000 -0.00023 -0.00016 2.03115 D2 1.81102 0.00095 0.00000 -0.00259 -0.00254 1.80848 D3 2.59502 0.00093 0.00000 0.00468 0.00462 2.59964 D4 2.54169 0.00170 0.00000 0.01123 0.01139 2.55308 D5 -1.88842 -0.00040 0.00000 -0.00341 -0.00343 -1.89185 D6 -1.99404 -0.00088 0.00000 -0.00069 -0.00079 -1.99483 D7 -2.55770 -0.00101 0.00000 -0.00550 -0.00544 -2.56314 D8 1.88670 0.00066 0.00000 0.00470 0.00471 1.89141 D9 -2.54471 -0.00170 0.00000 -0.01082 -0.01098 -2.55569 D10 0.04519 0.00794 0.00000 0.04507 0.04516 0.09035 D11 3.13276 -0.00241 0.00000 -0.00822 -0.00818 3.12458 D12 1.83966 0.00194 0.00000 0.03970 0.03985 1.87950 D13 1.41448 0.00420 0.00000 0.04962 0.04938 1.46387 D14 -3.12951 0.00473 0.00000 0.00994 0.00990 -3.11961 D15 -0.04194 -0.00562 0.00000 -0.04334 -0.04344 -0.08538 D16 -1.33504 -0.00127 0.00000 0.00457 0.00459 -1.33045 D17 -1.76021 0.00099 0.00000 0.01449 0.01412 -1.74609 D18 -1.26828 0.00188 0.00000 -0.00140 -0.00145 -1.26974 D19 1.81929 -0.00847 0.00000 -0.05469 -0.05479 1.76449 D20 0.52619 -0.00412 0.00000 -0.00677 -0.00677 0.51942 D21 0.10101 -0.00187 0.00000 0.00314 0.00277 0.10378 D22 -2.54802 -0.00169 0.00000 -0.00904 -0.00922 -2.55724 D23 1.82169 0.00058 0.00000 0.00691 0.00695 1.82864 D24 -2.00518 -0.00053 0.00000 -0.00043 -0.00050 -2.00568 D25 -1.77943 -0.00082 0.00000 0.00188 0.00181 -1.77761 D26 -2.57443 -0.00080 0.00000 -0.00508 -0.00506 -2.57949 D27 2.55977 0.00249 0.00000 0.00518 0.00519 2.56495 D28 1.88195 0.00320 0.00000 0.00977 0.00958 1.89154 D29 -1.52639 -0.00151 0.00000 -0.00887 -0.00898 -1.53536 D30 -2.54747 -0.00071 0.00000 0.00336 0.00310 -2.54437 D31 -3.00016 -0.00213 0.00000 0.00068 0.00046 -2.99971 D32 -2.03307 -0.00258 0.00000 -0.00623 -0.00654 -2.03961 D33 -1.09147 0.00061 0.00000 -0.00212 -0.00216 -1.09363 D34 -2.11255 0.00140 0.00000 0.01011 0.00992 -2.10263 D35 -2.56524 -0.00002 0.00000 0.00743 0.00727 -2.55797 D36 -1.59815 -0.00047 0.00000 0.00052 0.00028 -1.59787 D37 -2.04845 -0.00190 0.00000 -0.01353 -0.01348 -2.06193 D38 -3.06953 -0.00111 0.00000 -0.00130 -0.00139 -3.07093 D39 2.76096 -0.00252 0.00000 -0.00399 -0.00404 2.75692 D40 -2.55513 -0.00297 0.00000 -0.01089 -0.01103 -2.56617 D41 3.13282 -0.00464 0.00000 -0.00633 -0.00629 3.12653 D42 0.04523 0.00569 0.00000 0.04691 0.04700 0.09222 D43 1.34748 0.00144 0.00000 -0.00043 -0.00048 1.34700 D44 1.78427 -0.00092 0.00000 -0.01131 -0.01093 1.77333 D45 -0.04600 -0.00804 0.00000 -0.04583 -0.04589 -0.09189 D46 -3.13359 0.00229 0.00000 0.00742 0.00740 -3.12620 D47 -1.83134 -0.00195 0.00000 -0.03992 -0.04008 -1.87142 D48 -1.39455 -0.00432 0.00000 -0.05081 -0.05053 -1.44508 D49 1.30907 -0.00212 0.00000 -0.00009 -0.00004 1.30903 D50 -1.77853 0.00822 0.00000 0.05315 0.05324 -1.72528 D51 -0.47628 0.00397 0.00000 0.00581 0.00577 -0.47051 D52 -0.03948 0.00161 0.00000 -0.00507 -0.00469 -0.04417 D53 -1.83231 -0.00134 0.00000 -0.00655 -0.00655 -1.83885 D54 2.53489 0.00163 0.00000 0.00842 0.00863 2.54352 D55 2.02867 0.00080 0.00000 0.00054 0.00063 2.02930 D56 2.60331 0.00086 0.00000 0.00465 0.00461 2.60792 D57 1.80057 0.00097 0.00000 -0.00194 -0.00186 1.79870 D58 -1.85218 -0.00306 0.00000 -0.00962 -0.00944 -1.86162 D59 1.51528 0.00137 0.00000 0.00869 0.00878 1.52407 D60 2.54128 0.00059 0.00000 -0.00454 -0.00427 2.53701 D61 2.99847 0.00190 0.00000 -0.00167 -0.00151 2.99696 D62 1.98834 0.00257 0.00000 0.00677 0.00705 1.99539 D63 2.08233 0.00179 0.00000 0.01321 0.01311 2.09545 D64 3.10833 0.00101 0.00000 -0.00002 0.00006 3.10839 D65 -2.71767 0.00232 0.00000 0.00284 0.00282 -2.71485 D66 2.55539 0.00299 0.00000 0.01129 0.01138 2.56677 D67 1.11633 -0.00056 0.00000 0.00248 0.00251 1.11884 D68 2.14233 -0.00135 0.00000 -0.01076 -0.01055 2.13178 D69 2.59952 -0.00003 0.00000 -0.00789 -0.00779 2.59173 D70 1.58939 0.00064 0.00000 0.00056 0.00077 1.59016 D71 1.91195 0.00036 0.00000 0.01212 0.01203 1.92398 D72 1.60549 0.00046 0.00000 -0.00127 -0.00103 1.60446 D73 2.54625 0.00300 0.00000 0.01133 0.01142 2.55767 D74 1.96880 0.00268 0.00000 0.00853 0.00881 1.97760 D75 1.16971 -0.00085 0.00000 0.00066 0.00072 1.17043 D76 2.11046 0.00169 0.00000 0.01326 0.01318 2.12364 D77 1.53301 0.00137 0.00000 0.01046 0.01057 1.54358 D78 2.16801 -0.00156 0.00000 -0.01239 -0.01218 2.15583 D79 3.10877 0.00098 0.00000 0.00020 0.00027 3.10904 D80 2.53131 0.00066 0.00000 -0.00259 -0.00234 2.52897 D81 2.63145 -0.00020 0.00000 -0.01041 -0.01025 2.62119 D82 -2.71098 0.00235 0.00000 0.00218 0.00220 -2.70878 D83 2.99475 0.00203 0.00000 -0.00061 -0.00041 2.99434 D84 0.97718 0.00195 0.00000 -0.00631 -0.00620 0.97097 D85 -2.53966 -0.00308 0.00000 -0.01153 -0.01160 -2.55126 D86 -2.00179 -0.00301 0.00000 -0.00873 -0.00899 -2.01078 D87 -2.06879 -0.00158 0.00000 -0.01404 -0.01394 -2.08273 D88 -1.53092 -0.00151 0.00000 -0.01124 -0.01133 -1.54225 D89 -3.06856 -0.00101 0.00000 -0.00109 -0.00117 -3.06973 D90 -2.53069 -0.00094 0.00000 0.00171 0.00144 -2.52925 D91 2.75016 -0.00230 0.00000 -0.00281 -0.00285 2.74732 D92 -2.99515 -0.00224 0.00000 -0.00001 -0.00024 -2.99539 D93 -0.94357 -0.00228 0.00000 0.00374 0.00364 -0.93993 D94 -3.11416 0.00008 0.00000 -0.00012 -0.00017 -3.11432 D95 -1.79214 -0.00136 0.00000 0.00655 0.00658 -1.78556 D96 1.82573 0.00168 0.00000 -0.00666 -0.00677 1.81896 D97 -3.13544 0.00024 0.00000 0.00000 -0.00002 -3.13546 D98 -0.47333 0.00395 0.00000 0.00636 0.00637 -0.46696 D99 -0.05883 0.00194 0.00000 -0.00095 -0.00074 -0.05957 D100 1.36285 -0.00194 0.00000 0.00212 0.00216 1.36501 D101 -1.72814 0.00819 0.00000 0.05193 0.05201 -1.67614 D102 -1.87931 -0.00198 0.00000 -0.03882 -0.03890 -1.91821 D103 -1.46481 -0.00399 0.00000 -0.04612 -0.04601 -1.51082 D104 -0.04312 -0.00788 0.00000 -0.04306 -0.04312 -0.08624 D105 -3.13412 0.00225 0.00000 0.00675 0.00673 -3.12739 D106 1.30096 0.00147 0.00000 0.00194 0.00193 1.30290 D107 1.71547 -0.00054 0.00000 -0.00536 -0.00518 1.71029 D108 3.13715 -0.00442 0.00000 -0.00230 -0.00228 3.13487 D109 0.04616 0.00571 0.00000 0.04751 0.04756 0.09372 D110 -0.36593 -0.00030 0.00000 -0.00464 -0.00475 -0.37069 D111 0.52329 -0.00414 0.00000 -0.00765 -0.00762 0.51567 D112 0.11981 -0.00222 0.00000 -0.00044 -0.00068 0.11913 D113 -1.33477 0.00191 0.00000 -0.00240 -0.00243 -1.33720 D114 1.75623 -0.00821 0.00000 -0.05221 -0.05226 1.70397 D115 -2.16644 0.00236 0.00000 0.00195 0.00185 -2.16459 D116 -1.27722 -0.00148 0.00000 -0.00105 -0.00102 -1.27823 D117 -1.68070 0.00044 0.00000 0.00615 0.00592 -1.67478 D118 -3.13528 0.00458 0.00000 0.00419 0.00417 -3.13111 D119 -0.04428 -0.00555 0.00000 -0.04561 -0.04566 -0.08994 D120 1.00915 0.00519 0.00000 0.03809 0.03806 1.04721 D121 1.89837 0.00135 0.00000 0.03508 0.03520 1.93357 D122 1.49489 0.00327 0.00000 0.04229 0.04214 1.53702 D123 0.04031 0.00741 0.00000 0.04032 0.04038 0.08070 D124 3.13131 -0.00271 0.00000 -0.00948 -0.00945 3.12187 Item Value Threshold Converged? Maximum Force 0.021077 0.000450 NO RMS Force 0.004201 0.000300 NO Maximum Displacement 0.054579 0.001800 NO RMS Displacement 0.010286 0.001200 NO Predicted change in Energy=-1.755547D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.225514 0.187480 0.929255 2 6 0 1.539351 -0.945460 0.875460 3 1 0 2.095209 -0.279683 1.502305 4 1 0 2.042578 -1.831930 0.534857 5 6 0 -0.543749 -1.530517 -0.232629 6 1 0 -0.152272 -2.451690 -0.627099 7 1 0 -1.569006 -1.307654 -0.444213 8 6 0 0.216456 -0.723270 0.580291 9 1 0 1.651033 -1.041585 -1.856066 10 6 0 -0.164969 0.005651 -1.725379 11 1 0 -0.693667 -0.648196 -2.387599 12 1 0 -0.702980 0.853588 -1.340058 13 6 0 1.897914 0.619914 -0.597483 14 1 0 1.467765 1.498591 -0.149647 15 1 0 2.932587 0.429318 -0.400104 16 6 0 1.170548 -0.175477 -1.450044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.097902 0.000000 3 H 2.435648 1.070127 0.000000 4 H 3.062321 1.074745 1.829808 0.000000 5 C 2.098275 2.430937 3.396863 2.714585 0.000000 6 H 3.064771 2.718088 3.781951 2.559612 1.075835 7 H 2.434504 3.396263 4.274591 3.778490 1.070321 8 C 1.070784 1.373515 2.139297 2.136800 1.374918 9 H 3.576316 2.735497 3.472238 2.548424 2.773386 10 C 2.661542 3.251720 3.950666 3.654947 2.175222 11 H 3.452397 3.965134 4.800520 4.174807 2.333423 12 H 2.412769 3.629482 4.146467 4.273804 2.633573 13 C 2.650825 2.179111 2.292882 2.704562 3.274017 14 H 2.397965 2.651293 2.506968 3.448380 3.637110 15 H 3.435008 2.336276 2.196143 2.603749 3.994235 16 C 2.782407 2.477268 3.095516 2.728389 2.501409 6 7 8 9 10 6 H 0.000000 7 H 1.830136 0.000000 8 C 2.140371 2.139857 0.000000 9 H 2.598204 3.526013 2.845201 0.000000 10 C 2.691636 2.310298 2.448045 2.100391 0.000000 11 H 2.577802 2.231110 3.105211 2.436165 1.070315 12 H 3.425851 2.494696 2.649450 3.065831 1.075605 13 C 3.693087 3.969703 2.453282 2.098942 2.430011 14 H 4.296185 4.145330 2.652404 3.065607 2.716178 15 H 4.227066 4.825283 3.109180 2.434288 3.395688 16 C 2.758303 3.130284 2.309248 1.070450 1.375580 11 12 13 14 15 11 H 0.000000 12 H 1.831061 0.000000 13 C 3.395425 2.714898 0.000000 14 H 3.780069 2.558367 1.075946 0.000000 15 H 4.273276 3.779003 1.070436 1.830786 0.000000 16 C 2.139573 2.140368 1.374252 2.140532 2.138441 16 16 C 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 1 0 -0.038777 0.866818 -1.525688 2 6 0 1.150337 1.140409 0.180874 3 1 0 2.078416 1.135186 -0.351868 4 1 0 1.196796 1.291949 1.243866 5 6 0 -1.277519 1.019666 0.161000 6 1 0 -1.359874 1.171058 1.222941 7 1 0 -2.190804 0.924192 -0.388894 8 6 0 -0.055470 1.038010 -0.468809 9 1 0 0.070409 -0.975043 1.537916 10 6 0 -1.154198 -1.127952 -0.161673 11 1 0 -2.070407 -1.162882 0.390517 12 1 0 -1.222532 -1.214930 -1.231575 13 6 0 1.272599 -1.004730 -0.182380 14 1 0 1.332265 -1.081673 -1.253911 15 1 0 2.196954 -0.941156 0.353678 16 6 0 0.065511 -1.067656 0.471491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5134574 4.4228818 2.6609975 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1349767678 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.526452000 A.U. after 13 cycles Convg = 0.3368D-08 -V/T = 2.0000 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 1 -0.001768591 0.000479557 0.003008321 2 6 -0.019206050 0.019623686 0.000934180 3 1 -0.004934708 -0.007288784 0.012768648 4 1 0.000255087 0.001562508 0.000163468 5 6 0.001891931 0.026054053 0.007064786 6 1 -0.000857214 0.001923974 0.000185718 7 1 -0.004499225 -0.006884202 0.012393315 8 6 -0.031432405 -0.063306255 0.092987803 9 1 0.001565231 -0.001505475 -0.002224035 10 6 0.018395721 -0.021145603 0.000273655 11 1 0.004235671 0.007259219 -0.011430837 12 1 0.000697418 -0.001183293 -0.002478114 13 6 0.000638744 -0.026072820 -0.012269320 14 1 0.001987386 -0.001216675 -0.001466708 15 1 0.003873138 0.007202686 -0.011522983 16 6 0.029157865 0.064497425 -0.088387895 ------------------------------------------------------------------- Cartesian Forces: Max 0.092987803 RMS 0.025197473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018376513 RMS 0.003535371 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 --- -0.03441 -0.00040 0.00268 0.00366 0.00712 Eigenvalues --- 0.00758 0.00809 0.00845 0.00912 0.00933 Eigenvalues --- 0.01010 0.01071 0.01110 0.01266 0.01324 Eigenvalues --- 0.01480 0.01613 0.01880 0.02268 0.03116 Eigenvalues --- 0.03364 0.04294 0.04471 0.04828 0.05070 Eigenvalues --- 0.05905 0.06064 0.06127 0.14438 0.18850 Eigenvalues --- 0.19074 0.19530 0.20663 0.23712 0.24190 Eigenvalues --- 0.25065 0.25904 0.27803 0.30626 0.30768 Eigenvalues --- 0.31452 0.31957 Eigenvectors required to have negative eigenvalues: R9 R19 R10 R23 R21 1 -0.27864 0.25481 -0.20705 0.18648 0.17835 D10 R11 D11 D46 D105 1 0.14348 -0.14334 0.14306 0.14201 0.14089 RFO step: Lambda0=7.879021011D-07 Lambda=-4.18319613D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.308 Iteration 1 RMS(Cart)= 0.01011532 RMS(Int)= 0.00020705 Iteration 2 RMS(Cart)= 0.00009725 RMS(Int)= 0.00018038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02349 -0.00257 0.00000 -0.00259 -0.00249 2.02100 R2 5.02959 0.00369 0.00000 0.05698 0.05693 5.08652 R3 5.00933 0.00381 0.00000 0.05672 0.05668 5.06601 R4 5.25799 0.01001 0.00000 0.10909 0.10907 5.36705 R5 2.02225 -0.00277 0.00000 -0.00063 -0.00062 2.02162 R6 2.03097 0.00010 0.00000 0.00052 0.00044 2.03142 R7 2.59557 -0.00978 0.00000 -0.00670 -0.00633 2.58924 R8 5.16934 0.00347 0.00000 0.05375 0.05370 5.22304 R9 4.11792 0.00274 0.00000 -0.03383 -0.03373 4.08419 R10 5.01022 -0.00327 0.00000 -0.06058 -0.06082 4.94940 R11 4.41492 0.00567 0.00000 0.01120 0.01122 4.42614 R12 4.68136 0.00670 0.00000 0.03067 0.03069 4.71205 R13 4.33292 0.00678 0.00000 0.01882 0.01883 4.35175 R14 5.15591 0.00223 0.00000 -0.01031 -0.01039 5.14552 R15 2.03303 0.00088 0.00000 0.00099 0.00107 2.03411 R16 2.02261 -0.00258 0.00000 -0.00053 -0.00051 2.02210 R17 2.59822 -0.00953 0.00000 -0.00587 -0.00549 2.59273 R18 5.24094 0.00282 0.00000 0.04909 0.04904 5.28998 R19 4.11057 0.00257 0.00000 -0.03538 -0.03528 4.07529 R20 4.40953 0.00628 0.00000 0.01401 0.01401 4.42354 R21 4.97673 -0.00311 0.00000 -0.05846 -0.05864 4.91809 R22 4.72698 0.00602 0.00000 0.02694 0.02695 4.75393 R23 5.08646 -0.00343 0.00000 -0.06368 -0.06388 5.02258 R24 5.21244 0.00272 0.00000 -0.00750 -0.00757 5.20487 R25 4.36583 0.00619 0.00000 0.01482 0.01484 4.38067 R26 5.37665 0.01011 0.00000 0.10814 0.10812 5.48477 R27 4.62613 0.00715 0.00000 0.03329 0.03331 4.65945 R28 5.00673 0.00366 0.00000 0.00150 0.00154 5.00828 R29 4.63603 0.00669 0.00000 0.03147 0.03152 4.66756 R30 5.01232 0.00315 0.00000 -0.00263 -0.00263 5.00969 R31 4.36385 0.01838 0.00000 0.10483 0.10464 4.46849 R32 2.02286 -0.00248 0.00000 -0.00277 -0.00265 2.02020 R33 2.02260 -0.00282 0.00000 -0.00050 -0.00047 2.02213 R34 2.03260 0.00101 0.00000 0.00086 0.00083 2.03343 R35 2.59947 -0.00922 0.00000 -0.00558 -0.00524 2.59423 R36 2.03324 0.00117 0.00000 0.00099 0.00101 2.03425 R37 2.02283 -0.00267 0.00000 -0.00045 -0.00047 2.02236 R38 2.59696 -0.00959 0.00000 -0.00640 -0.00611 2.59085 A1 0.95019 -0.00458 0.00000 -0.01473 -0.01466 0.93553 A2 2.04382 -0.00097 0.00000 -0.00264 -0.00254 2.04129 A3 2.12413 0.00019 0.00000 0.00173 0.00086 2.12499 A4 2.19638 -0.00060 0.00000 0.01598 0.01593 2.21231 A5 1.23130 0.00162 0.00000 0.01932 0.01936 1.25066 A6 1.20676 0.00333 0.00000 0.02598 0.02600 1.23276 A7 2.01954 -0.00040 0.00000 0.02130 0.02125 2.04079 A8 2.11332 0.00059 0.00000 -0.00117 -0.00097 2.11235 A9 1.19764 -0.00135 0.00000 -0.01576 -0.01573 1.18191 A10 1.87680 -0.00427 0.00000 -0.02359 -0.02373 1.85308 A11 2.27898 -0.00342 0.00000 -0.01624 -0.01631 2.26267 A12 1.60391 -0.00355 0.00000 -0.02207 -0.02210 1.58180 A13 1.94104 0.00271 0.00000 0.02706 0.02709 1.96813 A14 0.85472 -0.00335 0.00000 -0.00890 -0.00903 0.84569 A15 1.21046 -0.00202 0.00000 -0.00134 -0.00139 1.20907 A16 0.98980 -0.00394 0.00000 -0.01009 -0.01015 0.97965 A17 0.74151 -0.00050 0.00000 0.00600 0.00592 0.74743 A18 0.85860 -0.00164 0.00000 0.00307 0.00299 0.86159 A19 0.91895 -0.00405 0.00000 -0.00614 -0.00626 0.91269 A20 2.04245 -0.00146 0.00000 -0.00308 -0.00299 2.03946 A21 2.11568 0.00114 0.00000 -0.00046 -0.00036 2.11531 A22 1.21147 -0.00097 0.00000 -0.01292 -0.01294 1.19853 A23 1.57932 -0.00353 0.00000 -0.01891 -0.01893 1.56039 A24 2.26914 -0.00335 0.00000 -0.01323 -0.01331 2.25582 A25 2.12264 0.00010 0.00000 0.00096 0.00007 2.12271 A26 2.22135 -0.00055 0.00000 0.01544 0.01540 2.23675 A27 1.24207 0.00316 0.00000 0.02459 0.02462 1.26668 A28 1.23498 0.00150 0.00000 0.01866 0.01870 1.25368 A29 2.03473 -0.00045 0.00000 0.02049 0.02047 2.05520 A30 1.93858 0.00283 0.00000 0.02804 0.02804 1.96663 A31 0.84462 -0.00311 0.00000 -0.00823 -0.00833 0.83629 A32 0.98073 -0.00374 0.00000 -0.00942 -0.00948 0.97125 A33 1.20478 -0.00193 0.00000 -0.00123 -0.00128 1.20351 A34 0.74582 -0.00057 0.00000 0.00556 0.00546 0.75128 A35 0.91439 -0.00396 0.00000 -0.00582 -0.00594 0.90845 A36 0.85844 -0.00164 0.00000 0.00281 0.00274 0.86119 A37 2.05454 -0.00017 0.00000 -0.00136 -0.00137 2.05317 A38 2.05313 -0.00054 0.00000 -0.00166 -0.00164 2.05149 A39 2.19240 -0.00411 0.00000 -0.00097 -0.00081 2.19159 A40 1.14479 -0.00076 0.00000 0.01485 0.01488 1.15967 A41 1.12844 -0.00057 0.00000 0.01523 0.01525 1.14368 A42 2.17076 -0.00012 0.00000 -0.00148 -0.00255 2.16821 A43 1.98301 -0.00564 0.00000 -0.03185 -0.03183 1.95118 A44 2.19726 -0.00515 0.00000 -0.03014 -0.03024 2.16701 A45 2.00046 -0.00597 0.00000 -0.03368 -0.03365 1.96681 A46 2.20180 -0.00533 0.00000 -0.03081 -0.03092 2.17088 A47 0.80289 -0.00390 0.00000 -0.01650 -0.01631 0.78658 A48 1.18198 -0.00373 0.00000 -0.01695 -0.01681 1.16517 A49 0.80179 -0.00397 0.00000 -0.01652 -0.01636 0.78543 A50 1.18121 -0.00369 0.00000 -0.01646 -0.01634 1.16487 A51 1.03748 -0.00593 0.00000 -0.01140 -0.01145 1.02602 A52 1.12063 -0.00450 0.00000 -0.00643 -0.00654 1.11409 A53 1.11968 -0.00459 0.00000 -0.00696 -0.00706 1.11262 A54 1.00711 -0.00361 0.00000 -0.00293 -0.00303 1.00408 A55 0.88270 -0.00332 0.00000 -0.00877 -0.00882 0.87387 A56 0.88203 -0.00324 0.00000 -0.00818 -0.00825 0.87378 A57 0.91394 -0.00428 0.00000 -0.01247 -0.01245 0.90149 A58 0.87606 -0.00350 0.00000 -0.00894 -0.00906 0.86700 A59 1.21909 -0.00212 0.00000 -0.00078 -0.00081 1.21828 A60 1.01444 -0.00417 0.00000 -0.01115 -0.01119 1.00325 A61 2.27524 -0.00088 0.00000 0.01345 0.01340 2.28864 A62 1.13455 -0.00075 0.00000 -0.01017 -0.01014 1.12441 A63 0.73418 -0.00051 0.00000 0.00664 0.00655 0.74073 A64 0.85413 -0.00162 0.00000 0.00380 0.00373 0.85786 A65 1.26303 0.00150 0.00000 0.01833 0.01834 1.28137 A66 2.18450 -0.00289 0.00000 -0.00833 -0.00839 2.17611 A67 0.93121 -0.00417 0.00000 -0.00679 -0.00691 0.92429 A68 1.26153 0.00326 0.00000 0.02433 0.02435 1.28588 A69 1.51626 -0.00319 0.00000 -0.01574 -0.01573 1.50053 A70 1.98688 0.00251 0.00000 0.02590 0.02588 2.01276 A71 2.06894 -0.00050 0.00000 0.02019 0.02012 2.08906 A72 2.04447 -0.00106 0.00000 -0.00254 -0.00249 2.04198 A73 2.12114 -0.00008 0.00000 0.00047 -0.00035 2.12079 A74 2.11499 0.00091 0.00000 -0.00068 -0.00064 2.11435 A75 0.87851 -0.00348 0.00000 -0.00896 -0.00908 0.86943 A76 1.02099 -0.00417 0.00000 -0.01141 -0.01145 1.00954 A77 1.12990 -0.00081 0.00000 -0.01149 -0.01149 1.11841 A78 2.26404 -0.00126 0.00000 0.01138 0.01133 2.27537 A79 0.93293 -0.00426 0.00000 -0.00701 -0.00714 0.92579 A80 1.54443 -0.00351 0.00000 -0.01826 -0.01827 1.52616 A81 1.24307 0.00291 0.00000 0.02276 0.02277 1.26584 A82 1.96774 0.00264 0.00000 0.02664 0.02664 1.99438 A83 2.06745 -0.00096 0.00000 0.01778 0.01772 2.08517 A84 2.04327 -0.00128 0.00000 -0.00278 -0.00271 2.04056 A85 2.11681 0.00113 0.00000 -0.00010 -0.00003 2.11678 A86 2.12109 -0.00002 0.00000 0.00069 -0.00004 2.12105 A87 0.81277 -0.00398 0.00000 -0.01642 -0.01625 0.79652 A88 1.17825 -0.00384 0.00000 -0.01516 -0.01506 1.16319 A89 0.81016 -0.00395 0.00000 -0.01581 -0.01565 0.79451 A90 1.17222 -0.00362 0.00000 -0.01483 -0.01470 1.15752 A91 2.28512 -0.00444 0.00000 -0.00199 -0.00183 2.28330 A92 1.02017 -0.00571 0.00000 -0.00999 -0.01007 1.01010 A93 1.08697 -0.00419 0.00000 -0.00459 -0.00470 1.08227 A94 1.95343 -0.00557 0.00000 -0.03017 -0.03018 1.92325 A95 1.08839 -0.00441 0.00000 -0.00447 -0.00458 1.08381 A96 0.97063 -0.00336 0.00000 -0.00091 -0.00099 0.96964 A97 0.86111 -0.00329 0.00000 -0.00641 -0.00651 0.85460 A98 1.20387 -0.00075 0.00000 0.01338 0.01345 1.21732 A99 2.13633 -0.00504 0.00000 -0.02673 -0.02685 2.10948 A100 1.29833 -0.00148 0.00000 -0.02271 -0.02284 1.27549 A101 1.95447 -0.00551 0.00000 -0.02996 -0.02998 1.92449 A102 0.85500 -0.00294 0.00000 -0.00591 -0.00600 0.84900 A103 1.22466 -0.00085 0.00000 0.01292 0.01294 1.23760 A104 2.14881 -0.00481 0.00000 -0.02730 -0.02741 2.12140 A105 2.05602 -0.00016 0.00000 -0.00061 -0.00061 2.05541 A106 2.05560 -0.00029 0.00000 -0.00072 -0.00072 2.05488 A107 2.16739 -0.00030 0.00000 -0.00260 -0.00353 2.16386 D1 2.03115 0.00055 0.00000 -0.00023 -0.00015 2.03100 D2 1.80848 0.00073 0.00000 -0.00284 -0.00279 1.80569 D3 2.59964 0.00080 0.00000 0.00431 0.00425 2.60389 D4 2.55308 0.00145 0.00000 0.01223 0.01239 2.56547 D5 -1.89185 -0.00031 0.00000 -0.00219 -0.00220 -1.89405 D6 -1.99483 -0.00075 0.00000 -0.00066 -0.00077 -1.99559 D7 -2.56314 -0.00088 0.00000 -0.00511 -0.00506 -2.56820 D8 1.89141 0.00051 0.00000 0.00325 0.00325 1.89466 D9 -2.55569 -0.00145 0.00000 -0.01185 -0.01201 -2.56770 D10 0.09035 0.00722 0.00000 0.04343 0.04351 0.13385 D11 3.12458 -0.00210 0.00000 -0.00730 -0.00718 3.11739 D12 1.87950 0.00230 0.00000 0.04111 0.04122 1.92072 D13 1.46387 0.00411 0.00000 0.05001 0.04978 1.51364 D14 -3.11961 0.00395 0.00000 0.00625 0.00622 -3.11339 D15 -0.08538 -0.00537 0.00000 -0.04448 -0.04447 -0.12985 D16 -1.33045 -0.00097 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0.00950 0.00934 -2.09329 D35 -2.55797 0.00008 0.00000 0.00734 0.00721 -2.55076 D36 -1.59787 -0.00055 0.00000 0.00002 -0.00022 -1.59809 D37 -2.06193 -0.00167 0.00000 -0.01329 -0.01326 -2.07518 D38 -3.07093 -0.00090 0.00000 -0.00086 -0.00095 -3.07188 D39 2.75692 -0.00190 0.00000 -0.00303 -0.00308 2.75383 D40 -2.56617 -0.00253 0.00000 -0.01035 -0.01051 -2.57668 D41 3.12653 -0.00377 0.00000 -0.00266 -0.00263 3.12390 D42 0.09222 0.00552 0.00000 0.04802 0.04800 0.14022 D43 1.34700 0.00122 0.00000 0.00000 -0.00003 1.34696 D44 1.77333 -0.00070 0.00000 -0.00977 -0.00941 1.76392 D45 -0.09189 -0.00731 0.00000 -0.04386 -0.04392 -0.13580 D46 -3.12620 0.00199 0.00000 0.00681 0.00671 -3.11948 D47 -1.87142 -0.00232 0.00000 -0.04121 -0.04132 -1.91274 D48 -1.44508 -0.00423 0.00000 -0.05098 -0.05070 -1.49578 D49 1.30903 -0.00188 0.00000 0.00179 0.00183 1.31086 D50 -1.72528 0.00742 0.00000 0.05246 0.05246 -1.67282 D51 -0.47051 0.00311 0.00000 0.00444 0.00443 -0.46608 D52 -0.04417 0.00119 0.00000 -0.00533 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0.00000 0.01271 0.01262 1.93660 D72 1.60446 0.00055 0.00000 -0.00089 -0.00066 1.60380 D73 2.55767 0.00258 0.00000 0.01068 0.01080 2.56847 D74 1.97760 0.00230 0.00000 0.00929 0.00957 1.98718 D75 1.17043 -0.00053 0.00000 0.00122 0.00129 1.17172 D76 2.12364 0.00150 0.00000 0.01280 0.01275 2.13639 D77 1.54358 0.00123 0.00000 0.01141 0.01152 1.55510 D78 2.15583 -0.00123 0.00000 -0.01190 -0.01172 2.14411 D79 3.10904 0.00080 0.00000 -0.00033 -0.00026 3.10878 D80 2.52897 0.00052 0.00000 -0.00172 -0.00148 2.52749 D81 2.62119 -0.00028 0.00000 -0.01046 -0.01033 2.61086 D82 -2.70878 0.00175 0.00000 0.00111 0.00113 -2.70765 D83 2.99434 0.00147 0.00000 -0.00028 -0.00009 2.99425 D84 0.97097 0.00128 0.00000 -0.00756 -0.00744 0.96353 D85 -2.55126 -0.00264 0.00000 -0.01073 -0.01083 -2.56209 D86 -2.01078 -0.00256 0.00000 -0.00917 -0.00945 -2.02024 D87 -2.08273 -0.00143 0.00000 -0.01364 -0.01357 -2.09629 D88 -1.54225 -0.00136 0.00000 -0.01208 -0.01219 -1.55444 D89 -3.06973 -0.00084 0.00000 -0.00056 -0.00064 -3.07037 D90 -2.52925 -0.00076 0.00000 0.00100 0.00074 -2.52852 D91 2.74732 -0.00174 0.00000 -0.00178 -0.00181 2.74551 D92 -2.99539 -0.00166 0.00000 -0.00022 -0.00043 -2.99583 D93 -0.93993 -0.00157 0.00000 0.00528 0.00517 -0.93475 D94 -3.11432 0.00004 0.00000 -0.00024 -0.00029 -3.11462 D95 -1.78556 -0.00073 0.00000 0.00675 0.00678 -1.77878 D96 1.81896 0.00097 0.00000 -0.00714 -0.00725 1.81172 D97 -3.13546 0.00019 0.00000 -0.00015 -0.00017 -3.13563 D98 -0.46696 0.00312 0.00000 0.00522 0.00526 -0.46170 D99 -0.05957 0.00151 0.00000 -0.00126 -0.00105 -0.06062 D100 1.36501 -0.00174 0.00000 0.00355 0.00360 1.36861 D101 -1.67614 0.00733 0.00000 0.05077 0.05077 -1.62536 D102 -1.91821 -0.00229 0.00000 -0.03952 -0.03958 -1.95779 D103 -1.51082 -0.00390 0.00000 -0.04600 -0.04589 -1.55671 D104 -0.08624 -0.00715 0.00000 -0.04119 -0.04124 -0.12748 D105 -3.12739 0.00193 0.00000 0.00602 0.00594 -3.12145 D106 1.30290 0.00126 0.00000 0.00265 0.00264 1.30554 D107 1.71029 -0.00035 0.00000 -0.00383 -0.00367 1.70662 D108 3.13487 -0.00360 0.00000 0.00098 0.00098 3.13584 D109 0.09372 0.00548 0.00000 0.04819 0.04816 0.14187 D110 -0.37069 -0.00031 0.00000 -0.00442 -0.00454 -0.37523 D111 0.51567 -0.00327 0.00000 -0.00647 -0.00647 0.50920 D112 0.11913 -0.00173 0.00000 -0.00016 -0.00040 0.11873 D113 -1.33720 0.00172 0.00000 -0.00382 -0.00385 -1.34105 D114 1.70397 -0.00735 0.00000 -0.05101 -0.05101 1.65296 D115 -2.16459 0.00172 0.00000 0.00025 0.00016 -2.16443 D116 -1.27823 -0.00124 0.00000 -0.00180 -0.00177 -1.28000 D117 -1.67478 0.00031 0.00000 0.00451 0.00430 -1.67048 D118 -3.13111 0.00375 0.00000 0.00085 0.00085 -3.13026 D119 -0.08994 -0.00532 0.00000 -0.04634 -0.04631 -0.13624 D120 1.04721 0.00470 0.00000 0.03836 0.03833 1.08554 D121 1.93357 0.00174 0.00000 0.03631 0.03640 1.96997 D122 1.53702 0.00328 0.00000 0.04262 0.04247 1.57950 D123 0.08070 0.00672 0.00000 0.03896 0.03902 0.11972 D124 3.12187 -0.00234 0.00000 -0.00823 -0.00813 3.11373 Item Value Threshold Converged? Maximum Force 0.018377 0.000450 NO RMS Force 0.003535 0.000300 NO Maximum Displacement 0.057462 0.001800 NO RMS Displacement 0.010134 0.001200 NO Predicted change in Energy=-1.546143D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.239489 0.179505 0.959662 2 6 0 1.531999 -0.931935 0.875131 3 1 0 2.083380 -0.278869 1.518521 4 1 0 2.039228 -1.812108 0.523568 5 6 0 -0.544215 -1.515328 -0.231061 6 1 0 -0.149782 -2.432111 -0.634267 7 1 0 -1.574975 -1.305158 -0.426940 8 6 0 0.204153 -0.727188 0.606318 9 1 0 1.663349 -1.034168 -1.883766 10 6 0 -0.157780 -0.008061 -1.724219 11 1 0 -0.682844 -0.649086 -2.401295 12 1 0 -0.697476 0.837039 -1.333827 13 6 0 1.898968 0.604124 -0.600303 14 1 0 1.466861 1.479093 -0.145859 15 1 0 2.937906 0.425444 -0.415955 16 6 0 1.182000 -0.172113 -1.473861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.092991 0.000000 3 H 2.432724 1.069797 0.000000 4 H 3.057654 1.074980 1.828306 0.000000 5 C 2.093594 2.423772 3.390298 2.707714 0.000000 6 H 3.060914 2.712415 3.775971 2.552792 1.076403 7 H 2.431134 3.389391 4.268682 3.771329 1.070050 8 C 1.069468 1.370167 2.136492 2.133400 1.372014 9 H 3.630272 2.763914 3.510337 2.557681 2.799337 10 C 2.691668 3.235046 3.951139 3.624083 2.156550 11 H 3.489866 3.964909 4.811862 4.161384 2.340836 12 H 2.429444 3.602683 4.136944 4.237622 2.602540 13 C 2.680819 2.161262 2.302847 2.668508 3.255389 14 H 2.413035 2.619107 2.498138 3.407014 3.608080 15 H 3.471116 2.342212 2.229007 2.587849 3.990733 16 C 2.840123 2.493511 3.127017 2.722893 2.515670 6 7 8 9 10 6 H 0.000000 7 H 1.828711 0.000000 8 C 2.138009 2.137047 0.000000 9 H 2.608244 3.561253 2.902414 0.000000 10 C 2.657833 2.318153 2.465673 2.096392 0.000000 11 H 2.566266 2.263715 3.136655 2.433258 1.070064 12 H 3.387727 2.486253 2.650265 3.062245 1.076045 13 C 3.662957 3.967832 2.469965 2.094467 2.422431 14 H 4.260234 4.133259 2.651015 3.061929 2.709669 15 H 4.212730 4.833343 3.137994 2.430933 3.388622 16 C 2.754297 3.159232 2.364622 1.069045 1.372808 11 12 13 14 15 11 H 0.000000 12 H 1.829828 0.000000 13 C 3.388194 2.708104 0.000000 14 H 3.773244 2.551050 1.076479 0.000000 15 H 4.266852 3.771990 1.070189 1.829509 0.000000 16 C 2.136652 2.137855 1.371018 2.138040 2.135286 16 16 C 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 1 0 -0.041777 0.938196 -1.515551 2 6 0 1.147943 1.128483 0.195872 3 1 0 2.075033 1.158508 -0.337109 4 1 0 1.196159 1.238798 1.264089 5 6 0 -1.272743 1.007761 0.176496 6 1 0 -1.353836 1.121044 1.243845 7 1 0 -2.188285 0.947792 -0.374136 8 6 0 -0.056581 1.075332 -0.455015 9 1 0 0.072954 -1.044382 1.523380 10 6 0 -1.151628 -1.116227 -0.176650 11 1 0 -2.066820 -1.185442 0.373503 12 1 0 -1.221237 -1.168959 -1.249145 13 6 0 1.267615 -0.993545 -0.196211 14 1 0 1.326176 -1.034442 -1.270317 15 1 0 2.194049 -0.962268 0.338624 16 6 0 0.066657 -1.103279 0.455977 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4922470 4.4372299 2.6589825 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1136358141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.541862723 A.U. after 13 cycles Convg = 0.2325D-08 -V/T = 2.0000 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 1 -0.002838115 0.000983116 0.004761123 2 6 -0.014244428 0.019702311 -0.000308320 3 1 -0.004228313 -0.006792712 0.012203126 4 1 0.000109626 0.001445987 0.000670628 5 6 0.000470751 0.024168722 0.002572803 6 1 -0.001126867 0.002050291 0.000653961 7 1 -0.004570000 -0.006648618 0.011454175 8 6 -0.028435358 -0.054744903 0.082672556 9 1 0.002592102 -0.001845513 -0.003938060 10 6 0.013455798 -0.021327436 0.001522443 11 1 0.003522550 0.006797333 -0.010916224 12 1 0.000924418 -0.001195671 -0.002873782 13 6 0.001989302 -0.024182197 -0.007415974 14 1 0.002230312 -0.001281723 -0.001955843 15 1 0.004023870 0.006976328 -0.010606634 16 6 0.026124353 0.055894685 -0.078495978 ------------------------------------------------------------------- Cartesian Forces: Max 0.082672556 RMS 0.022325192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015982377 RMS 0.003018436 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 --- -0.03436 0.00061 0.00268 0.00365 0.00720 Eigenvalues --- 0.00758 0.00809 0.00842 0.00912 0.00933 Eigenvalues --- 0.01010 0.01066 0.01105 0.01265 0.01323 Eigenvalues --- 0.01478 0.01611 0.01874 0.02259 0.03107 Eigenvalues --- 0.03351 0.04287 0.04463 0.04819 0.05056 Eigenvalues --- 0.05886 0.06042 0.06107 0.14405 0.18827 Eigenvalues --- 0.19049 0.19502 0.20619 0.23654 0.24158 Eigenvalues --- 0.25027 0.25868 0.27770 0.30586 0.30740 Eigenvalues --- 0.31427 0.31919 Eigenvectors required to have negative eigenvalues: R9 R19 R10 R23 R21 1 -0.27919 0.25639 -0.20630 0.18689 0.17878 R11 D11 D10 D46 D105 1 -0.14398 0.14303 0.14221 0.14195 0.14074 RFO step: Lambda0=1.597530131D-06 Lambda=-3.67284398D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.00949386 RMS(Int)= 0.00019755 Iteration 2 RMS(Cart)= 0.00010429 RMS(Int)= 0.00016750 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02100 -0.00188 0.00000 -0.00215 -0.00213 2.01887 R2 5.08652 0.00401 0.00000 0.05539 0.05528 5.14179 R3 5.06601 0.00410 0.00000 0.05469 0.05459 5.12060 R4 5.36705 0.00951 0.00000 0.10049 0.10050 5.46756 R5 2.02162 -0.00195 0.00000 -0.00036 -0.00036 2.02126 R6 2.03142 0.00002 0.00000 0.00033 0.00019 2.03160 R7 2.58924 -0.00703 0.00000 -0.00678 -0.00648 2.58276 R8 5.22304 0.00374 0.00000 0.04990 0.04981 5.27285 R9 4.08419 0.00195 0.00000 -0.01178 -0.01161 4.07258 R10 4.94940 -0.00317 0.00000 -0.03589 -0.03609 4.91331 R11 4.42614 0.00490 0.00000 0.02842 0.02850 4.45464 R12 4.71205 0.00616 0.00000 0.04891 0.04892 4.76098 R13 4.35175 0.00588 0.00000 0.03695 0.03702 4.38877 R14 5.14552 0.00208 0.00000 0.01615 0.01611 5.16163 R15 2.03411 0.00055 0.00000 0.00071 0.00072 2.03483 R16 2.02210 -0.00180 0.00000 -0.00023 -0.00022 2.02188 R17 2.59273 -0.00680 0.00000 -0.00629 -0.00599 2.58674 R18 5.28998 0.00315 0.00000 0.04538 0.04530 5.33528 R19 4.07529 0.00175 0.00000 -0.01202 -0.01187 4.06342 R20 4.42354 0.00538 0.00000 0.03236 0.03242 4.45596 R21 4.91809 -0.00300 0.00000 -0.03283 -0.03299 4.88510 R22 4.75393 0.00558 0.00000 0.04517 0.04518 4.79910 R23 5.02258 -0.00337 0.00000 -0.03760 -0.03776 4.98481 R24 5.20487 0.00246 0.00000 0.01995 0.01991 5.22477 R25 4.38067 0.00533 0.00000 0.03302 0.03311 4.41379 R26 5.48477 0.00954 0.00000 0.09853 0.09851 5.58328 R27 4.65945 0.00656 0.00000 0.05258 0.05258 4.71202 R28 5.00828 0.00340 0.00000 0.02955 0.02963 5.03790 R29 4.66756 0.00621 0.00000 0.05027 0.05032 4.71788 R30 5.00969 0.00292 0.00000 0.02504 0.02510 5.03479 R31 4.46849 0.01598 0.00000 0.11888 0.11872 4.58721 R32 2.02020 -0.00182 0.00000 -0.00219 -0.00214 2.01806 R33 2.02213 -0.00197 0.00000 -0.00018 -0.00017 2.02196 R34 2.03343 0.00065 0.00000 0.00055 0.00045 2.03388 R35 2.59423 -0.00655 0.00000 -0.00603 -0.00578 2.58845 R36 2.03425 0.00074 0.00000 0.00064 0.00057 2.03482 R37 2.02236 -0.00188 0.00000 -0.00020 -0.00023 2.02214 R38 2.59085 -0.00689 0.00000 -0.00662 -0.00641 2.58444 A1 0.93553 -0.00352 0.00000 -0.01363 -0.01358 0.92195 A2 2.04129 -0.00073 0.00000 -0.00265 -0.00262 2.03867 A3 2.12499 0.00008 0.00000 0.00095 0.00014 2.12513 A4 2.21231 -0.00009 0.00000 0.01534 0.01530 2.22760 A5 1.25066 0.00164 0.00000 0.01924 0.01935 1.27001 A6 1.23276 0.00297 0.00000 0.02676 0.02674 1.25950 A7 2.04079 0.00010 0.00000 0.01772 0.01770 2.05849 A8 2.11235 0.00036 0.00000 -0.00176 -0.00165 2.11070 A9 1.18191 -0.00126 0.00000 -0.01097 -0.01097 1.17094 A10 1.85308 -0.00360 0.00000 -0.02102 -0.02112 1.83196 A11 2.26267 -0.00290 0.00000 -0.01628 -0.01639 2.24627 A12 1.58180 -0.00300 0.00000 -0.01899 -0.01901 1.56279 A13 1.96813 0.00259 0.00000 0.02551 0.02554 1.99367 A14 0.84569 -0.00266 0.00000 -0.01024 -0.01034 0.83535 A15 1.20907 -0.00161 0.00000 -0.00499 -0.00508 1.20400 A16 0.97965 -0.00306 0.00000 -0.01147 -0.01149 0.96815 A17 0.74743 -0.00036 0.00000 0.00191 0.00178 0.74921 A18 0.86159 -0.00127 0.00000 -0.00180 -0.00192 0.85967 A19 0.91269 -0.00313 0.00000 -0.00997 -0.01002 0.90267 A20 2.03946 -0.00108 0.00000 -0.00328 -0.00327 2.03619 A21 2.11531 0.00075 0.00000 -0.00093 -0.00094 2.11437 A22 1.19853 -0.00092 0.00000 -0.00762 -0.00766 1.19087 A23 1.56039 -0.00290 0.00000 -0.01533 -0.01534 1.54505 A24 2.25582 -0.00277 0.00000 -0.01284 -0.01297 2.24286 A25 2.12271 -0.00001 0.00000 -0.00001 -0.00080 2.12191 A26 2.23675 -0.00006 0.00000 0.01413 0.01410 2.25085 A27 1.26668 0.00282 0.00000 0.02498 0.02498 1.29166 A28 1.25368 0.00153 0.00000 0.01805 0.01816 1.27184 A29 2.05520 0.00005 0.00000 0.01623 0.01623 2.07144 A30 1.96663 0.00270 0.00000 0.02611 0.02612 1.99275 A31 0.83629 -0.00246 0.00000 -0.00954 -0.00962 0.82667 A32 0.97125 -0.00290 0.00000 -0.01104 -0.01106 0.96019 A33 1.20351 -0.00153 0.00000 -0.00487 -0.00495 1.19856 A34 0.75128 -0.00042 0.00000 0.00130 0.00116 0.75244 A35 0.90845 -0.00305 0.00000 -0.00988 -0.00993 0.89852 A36 0.86119 -0.00126 0.00000 -0.00206 -0.00216 0.85903 A37 2.05317 -0.00031 0.00000 -0.00409 -0.00436 2.04880 A38 2.05149 -0.00057 0.00000 -0.00421 -0.00445 2.04703 A39 2.19159 -0.00323 0.00000 -0.01161 -0.01148 2.18011 A40 1.15967 -0.00041 0.00000 0.00713 0.00707 1.16674 A41 1.14368 -0.00026 0.00000 0.00752 0.00745 1.15114 A42 2.16821 -0.00020 0.00000 0.00036 -0.00067 2.16754 A43 1.95118 -0.00477 0.00000 -0.03168 -0.03163 1.91954 A44 2.16701 -0.00450 0.00000 -0.03269 -0.03274 2.13428 A45 1.96681 -0.00507 0.00000 -0.03332 -0.03327 1.93353 A46 2.17088 -0.00467 0.00000 -0.03323 -0.03329 2.13759 A47 0.78658 -0.00312 0.00000 -0.01660 -0.01640 0.77018 A48 1.16517 -0.00310 0.00000 -0.01930 -0.01912 1.14605 A49 0.78543 -0.00318 0.00000 -0.01659 -0.01641 0.76902 A50 1.16487 -0.00307 0.00000 -0.01883 -0.01868 1.14620 A51 1.02602 -0.00457 0.00000 -0.01541 -0.01537 1.01065 A52 1.11409 -0.00350 0.00000 -0.01177 -0.01182 1.10227 A53 1.11262 -0.00357 0.00000 -0.01214 -0.01218 1.10044 A54 1.00408 -0.00277 0.00000 -0.00758 -0.00767 0.99641 A55 0.87387 -0.00271 0.00000 -0.01390 -0.01381 0.86006 A56 0.87378 -0.00265 0.00000 -0.01334 -0.01329 0.86049 A57 0.90149 -0.00327 0.00000 -0.01111 -0.01113 0.89036 A58 0.86700 -0.00278 0.00000 -0.01107 -0.01115 0.85585 A59 1.21828 -0.00168 0.00000 -0.00518 -0.00525 1.21304 A60 1.00325 -0.00326 0.00000 -0.01342 -0.01342 0.98983 A61 2.28864 -0.00035 0.00000 0.01154 0.01152 2.30016 A62 1.12441 -0.00068 0.00000 -0.00459 -0.00459 1.11983 A63 0.74073 -0.00035 0.00000 0.00232 0.00219 0.74292 A64 0.85786 -0.00124 0.00000 -0.00128 -0.00139 0.85647 A65 1.28137 0.00152 0.00000 0.01779 0.01785 1.29922 A66 2.17611 -0.00233 0.00000 -0.00832 -0.00842 2.16769 A67 0.92429 -0.00323 0.00000 -0.01117 -0.01122 0.91307 A68 1.28588 0.00289 0.00000 0.02481 0.02479 1.31067 A69 1.50053 -0.00258 0.00000 -0.01252 -0.01249 1.48804 A70 2.01276 0.00240 0.00000 0.02336 0.02334 2.03610 A71 2.08906 0.00000 0.00000 0.01563 0.01559 2.10466 A72 2.04198 -0.00079 0.00000 -0.00283 -0.00285 2.03912 A73 2.12079 -0.00013 0.00000 -0.00018 -0.00089 2.11991 A74 2.11435 0.00057 0.00000 -0.00135 -0.00141 2.11294 A75 0.86943 -0.00277 0.00000 -0.01095 -0.01104 0.85839 A76 1.00954 -0.00328 0.00000 -0.01351 -0.01351 0.99602 A77 1.11841 -0.00077 0.00000 -0.00587 -0.00589 1.11252 A78 2.27537 -0.00070 0.00000 0.00963 0.00959 2.28496 A79 0.92579 -0.00331 0.00000 -0.01121 -0.01126 0.91453 A80 1.52616 -0.00288 0.00000 -0.01479 -0.01477 1.51139 A81 1.26584 0.00258 0.00000 0.02314 0.02311 1.28895 A82 1.99438 0.00251 0.00000 0.02463 0.02461 2.01899 A83 2.08517 -0.00041 0.00000 0.01350 0.01346 2.09863 A84 2.04056 -0.00095 0.00000 -0.00311 -0.00312 2.03744 A85 2.11678 0.00074 0.00000 -0.00100 -0.00103 2.11575 A86 2.12105 -0.00005 0.00000 0.00053 -0.00010 2.12095 A87 0.79652 -0.00320 0.00000 -0.01687 -0.01668 0.77984 A88 1.16319 -0.00316 0.00000 -0.01783 -0.01771 1.14548 A89 0.79451 -0.00316 0.00000 -0.01638 -0.01621 0.77831 A90 1.15752 -0.00299 0.00000 -0.01765 -0.01748 1.14004 A91 2.28330 -0.00354 0.00000 -0.01457 -0.01442 2.26888 A92 1.01010 -0.00438 0.00000 -0.01367 -0.01368 0.99642 A93 1.08227 -0.00323 0.00000 -0.00927 -0.00934 1.07292 A94 1.92325 -0.00470 0.00000 -0.02941 -0.02941 1.89384 A95 1.08381 -0.00338 0.00000 -0.00909 -0.00917 1.07464 A96 0.96964 -0.00253 0.00000 -0.00473 -0.00482 0.96482 A97 0.85460 -0.00265 0.00000 -0.01135 -0.01133 0.84327 A98 1.21732 -0.00046 0.00000 0.00443 0.00443 1.22175 A99 2.10948 -0.00434 0.00000 -0.02818 -0.02827 2.08120 A100 1.27549 -0.00166 0.00000 -0.02234 -0.02246 1.25304 A101 1.92449 -0.00464 0.00000 -0.02959 -0.02960 1.89490 A102 0.84900 -0.00238 0.00000 -0.01100 -0.01097 0.83804 A103 1.23760 -0.00055 0.00000 0.00405 0.00400 1.24160 A104 2.12140 -0.00418 0.00000 -0.02925 -0.02933 2.09207 A105 2.05541 -0.00028 0.00000 -0.00313 -0.00339 2.05202 A106 2.05488 -0.00035 0.00000 -0.00322 -0.00349 2.05139 A107 2.16386 -0.00036 0.00000 -0.00078 -0.00166 2.16220 D1 2.03100 0.00047 0.00000 0.00214 0.00217 2.03318 D2 1.80569 0.00055 0.00000 0.00052 0.00054 1.80623 D3 2.60389 0.00068 0.00000 0.00459 0.00451 2.60839 D4 2.56547 0.00128 0.00000 0.01019 0.01031 2.57578 D5 -1.89405 -0.00023 0.00000 -0.00031 -0.00035 -1.89440 D6 -1.99559 -0.00064 0.00000 -0.00337 -0.00344 -1.99903 D7 -2.56820 -0.00075 0.00000 -0.00560 -0.00553 -2.57372 D8 1.89466 0.00038 0.00000 0.00095 0.00097 1.89563 D9 -2.56770 -0.00128 0.00000 -0.01039 -0.01052 -2.57822 D10 0.13385 0.00649 0.00000 0.05295 0.05293 0.18679 D11 3.11739 -0.00177 0.00000 -0.00779 -0.00782 3.10958 D12 1.92072 0.00251 0.00000 0.03643 0.03658 1.95730 D13 1.51364 0.00397 0.00000 0.04647 0.04623 1.55987 D14 -3.11339 0.00320 0.00000 0.01289 0.01281 -3.10057 D15 -0.12985 -0.00506 0.00000 -0.04785 -0.04794 -0.17779 D16 -1.32652 -0.00078 0.00000 -0.00364 -0.00354 -1.33006 D17 -1.73360 0.00068 0.00000 0.00641 0.00611 -1.72749 D18 -1.27297 0.00140 0.00000 0.00578 0.00565 -1.26732 D19 1.71057 -0.00686 0.00000 -0.05497 -0.05510 1.65547 D20 0.51390 -0.00258 0.00000 -0.01075 -0.01070 0.50320 D21 0.10682 -0.00112 0.00000 -0.00070 -0.00106 0.10577 D22 -2.56744 -0.00122 0.00000 -0.00845 -0.00863 -2.57606 D23 1.83457 0.00050 0.00000 0.00499 0.00503 1.83959 D24 -2.00631 -0.00043 0.00000 -0.00253 -0.00258 -2.00889 D25 -1.77563 -0.00048 0.00000 -0.00076 -0.00080 -1.77644 D26 -2.58426 -0.00060 0.00000 -0.00455 -0.00451 -2.58877 D27 2.56911 0.00130 0.00000 0.00354 0.00354 2.57265 D28 1.90018 0.00166 0.00000 0.00484 0.00470 1.90488 D29 -1.54526 -0.00115 0.00000 -0.00823 -0.00830 -1.55356 D30 -2.54196 -0.00040 0.00000 0.00244 0.00223 -2.53974 D31 -2.99943 -0.00110 0.00000 0.00190 0.00168 -2.99776 D32 -2.04676 -0.00184 0.00000 -0.00858 -0.00878 -2.05554 D33 -1.09659 0.00009 0.00000 -0.00505 -0.00507 -1.10166 D34 -2.09329 0.00083 0.00000 0.00562 0.00546 -2.08783 D35 -2.55076 0.00013 0.00000 0.00508 0.00491 -2.54586 D36 -1.59809 -0.00061 0.00000 -0.00540 -0.00555 -1.60364 D37 -2.07518 -0.00148 0.00000 -0.01341 -0.01334 -2.08852 D38 -3.07188 -0.00074 0.00000 -0.00274 -0.00282 -3.07470 D39 2.75383 -0.00144 0.00000 -0.00328 -0.00337 2.75047 D40 -2.57668 -0.00218 0.00000 -0.01376 -0.01382 -2.59050 D41 3.12390 -0.00296 0.00000 -0.00863 -0.00857 3.11533 D42 0.14022 0.00526 0.00000 0.05205 0.05212 0.19234 D43 1.34696 0.00107 0.00000 0.00797 0.00784 1.35480 D44 1.76392 -0.00049 0.00000 -0.00286 -0.00255 1.76137 D45 -0.13580 -0.00656 0.00000 -0.05248 -0.05243 -0.18824 D46 -3.11948 0.00167 0.00000 0.00820 0.00825 -3.11123 D47 -1.91274 -0.00253 0.00000 -0.03588 -0.03603 -1.94877 D48 -1.49578 -0.00409 0.00000 -0.04671 -0.04642 -1.54220 D49 1.31086 -0.00158 0.00000 -0.00706 -0.00695 1.30390 D50 -1.67282 0.00665 0.00000 0.05362 0.05373 -1.61909 D51 -0.46608 0.00245 0.00000 0.00954 0.00945 -0.45663 D52 -0.04912 0.00090 0.00000 -0.00129 -0.00093 -0.05006 D53 -1.84406 -0.00085 0.00000 -0.00406 -0.00407 -1.84813 D54 2.55326 0.00117 0.00000 0.00765 0.00784 2.56110 D55 2.02996 0.00058 0.00000 0.00255 0.00260 2.03255 D56 2.61219 0.00061 0.00000 0.00396 0.00390 2.61609 D57 1.79668 0.00057 0.00000 0.00084 0.00089 1.79757 D58 -1.87029 -0.00158 0.00000 -0.00507 -0.00493 -1.87522 D59 1.53386 0.00108 0.00000 0.00805 0.00810 1.54196 D60 2.53360 0.00029 0.00000 -0.00334 -0.00312 2.53048 D61 2.99574 0.00094 0.00000 -0.00265 -0.00249 2.99325 D62 2.00319 0.00183 0.00000 0.00945 0.00961 2.01280 D63 2.10829 0.00142 0.00000 0.01296 0.01286 2.12115 D64 3.10804 0.00063 0.00000 0.00157 0.00164 3.10967 D65 -2.71301 0.00129 0.00000 0.00226 0.00227 -2.71074 D66 2.57762 0.00218 0.00000 0.01436 0.01437 2.59199 D67 1.12212 -0.00004 0.00000 0.00536 0.00536 1.12748 D68 2.12186 -0.00083 0.00000 -0.00603 -0.00586 2.11601 D69 2.58400 -0.00017 0.00000 -0.00534 -0.00523 2.57878 D70 1.59145 0.00072 0.00000 0.00675 0.00688 1.59833 D71 1.93660 0.00063 0.00000 0.00962 0.00949 1.94610 D72 1.60380 0.00061 0.00000 0.00552 0.00565 1.60945 D73 2.56847 0.00223 0.00000 0.01499 0.01500 2.58347 D74 1.98718 0.00200 0.00000 0.01194 0.01209 1.99927 D75 1.17172 -0.00028 0.00000 0.00277 0.00279 1.17451 D76 2.13639 0.00134 0.00000 0.01223 0.01214 2.14853 D77 1.55510 0.00111 0.00000 0.00919 0.00923 1.56433 D78 2.14411 -0.00098 0.00000 -0.00756 -0.00738 2.13673 D79 3.10878 0.00065 0.00000 0.00191 0.00197 3.11075 D80 2.52749 0.00042 0.00000 -0.00114 -0.00094 2.52655 D81 2.61086 -0.00033 0.00000 -0.00758 -0.00740 2.60346 D82 -2.70765 0.00129 0.00000 0.00188 0.00195 -2.70570 D83 2.99425 0.00106 0.00000 -0.00116 -0.00096 2.99329 D84 0.96353 0.00080 0.00000 -0.00467 -0.00453 0.95901 D85 -2.56209 -0.00228 0.00000 -0.01486 -0.01485 -2.57694 D86 -2.02024 -0.00220 0.00000 -0.01201 -0.01216 -2.03239 D87 -2.09629 -0.00130 0.00000 -0.01312 -0.01301 -2.10930 D88 -1.55444 -0.00123 0.00000 -0.01027 -0.01032 -1.56476 D89 -3.07037 -0.00070 0.00000 -0.00279 -0.00286 -3.07323 D90 -2.52852 -0.00063 0.00000 0.00006 -0.00017 -2.52869 D91 2.74551 -0.00131 0.00000 -0.00248 -0.00256 2.74295 D92 -2.99583 -0.00124 0.00000 0.00037 0.00013 -2.99569 D93 -0.93475 -0.00106 0.00000 0.00287 0.00271 -0.93204 D94 -3.11462 0.00002 0.00000 -0.00080 -0.00085 -3.11546 D95 -1.77878 -0.00030 0.00000 0.00755 0.00753 -1.77125 D96 1.81172 0.00047 0.00000 -0.00805 -0.00810 1.80362 D97 -3.13563 0.00015 0.00000 0.00030 0.00027 -3.13535 D98 -0.46170 0.00248 0.00000 0.01012 0.01010 -0.45160 D99 -0.06062 0.00119 0.00000 0.00224 0.00244 -0.05818 D100 1.36861 -0.00147 0.00000 -0.00648 -0.00638 1.36223 D101 -1.62536 0.00654 0.00000 0.05162 0.05173 -1.57363 D102 -1.95779 -0.00246 0.00000 -0.03431 -0.03441 -1.99220 D103 -1.55671 -0.00376 0.00000 -0.04220 -0.04207 -1.59878 D104 -0.12748 -0.00642 0.00000 -0.05092 -0.05089 -0.17837 D105 -3.12145 0.00160 0.00000 0.00718 0.00722 -3.11423 D106 1.30554 0.00113 0.00000 0.00944 0.00935 1.31489 D107 1.70662 -0.00017 0.00000 0.00155 0.00169 1.70831 D108 3.13584 -0.00283 0.00000 -0.00716 -0.00713 3.12872 D109 0.14187 0.00518 0.00000 0.05093 0.05098 0.19285 D110 -0.37523 -0.00033 0.00000 -0.00423 -0.00435 -0.37958 D111 0.50920 -0.00260 0.00000 -0.01144 -0.01139 0.49782 D112 0.11873 -0.00137 0.00000 -0.00373 -0.00397 0.11476 D113 -1.34105 0.00144 0.00000 0.00643 0.00633 -1.33471 D114 1.65296 -0.00656 0.00000 -0.05164 -0.05175 1.60122 D115 -2.16443 0.00120 0.00000 -0.00199 -0.00205 -2.16648 D116 -1.28000 -0.00108 0.00000 -0.00921 -0.00909 -1.28909 D117 -1.67048 0.00016 0.00000 -0.00150 -0.00167 -1.67215 D118 -3.13026 0.00297 0.00000 0.00866 0.00863 -3.12162 D119 -0.13624 -0.00503 0.00000 -0.04941 -0.04945 -0.18569 D120 1.08554 0.00427 0.00000 0.03853 0.03849 1.12404 D121 1.96997 0.00199 0.00000 0.03131 0.03145 2.00143 D122 1.57950 0.00323 0.00000 0.03902 0.03887 1.61837 D123 0.11972 0.00604 0.00000 0.04918 0.04917 0.16890 D124 3.11373 -0.00197 0.00000 -0.00889 -0.00890 3.10483 Item Value Threshold Converged? Maximum Force 0.015982 0.000450 NO RMS Force 0.003018 0.000300 NO Maximum Displacement 0.054105 0.001800 NO RMS Displacement 0.009516 0.001200 NO Predicted change in Energy=-1.542206D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.250218 0.168410 0.985669 2 6 0 1.524666 -0.922892 0.878299 3 1 0 2.070502 -0.281973 1.538103 4 1 0 2.036377 -1.797116 0.518190 5 6 0 -0.545535 -1.504967 -0.226154 6 1 0 -0.150494 -2.418705 -0.636627 7 1 0 -1.581325 -1.306130 -0.406033 8 6 0 0.192478 -0.738435 0.634949 9 1 0 1.672229 -1.025301 -1.906188 10 6 0 -0.150308 -0.016807 -1.727099 11 1 0 -0.670980 -0.645875 -2.418492 12 1 0 -0.692107 0.826043 -1.334103 13 6 0 1.900895 0.593210 -0.606427 14 1 0 1.468610 1.465806 -0.146898 15 1 0 2.943750 0.425516 -0.435029 16 6 0 1.192743 -0.161704 -1.500313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.086308 0.000000 3 H 2.427709 1.069605 0.000000 4 H 3.051286 1.075079 1.826758 0.000000 5 C 2.087084 2.417511 3.384076 2.702900 0.000000 6 H 3.055316 2.708988 3.771988 2.549976 1.076783 7 H 2.425479 3.382833 4.261972 3.766036 1.069932 8 C 1.068341 1.366736 2.133311 2.129413 1.368844 9 H 3.672001 2.790274 3.546026 2.570197 2.823309 10 C 2.720919 3.227170 3.957759 3.604499 2.150270 11 H 3.525396 3.970697 4.827297 4.156831 2.357991 12 H 2.451345 3.587141 4.136337 4.213856 2.585081 13 C 2.709707 2.155115 2.322439 2.645142 3.245300 14 H 2.433170 2.600009 2.501247 3.378070 3.590063 15 H 3.505128 2.357294 2.270761 2.583030 3.993182 16 C 2.893306 2.519399 3.164948 2.731418 2.539576 6 7 8 9 10 6 H 0.000000 7 H 1.827095 0.000000 8 C 2.134911 2.133612 0.000000 9 H 2.622152 3.593737 2.954544 0.000000 10 C 2.637848 2.335675 2.493496 2.090639 0.000000 11 H 2.566881 2.305354 3.174528 2.428384 1.069977 12 H 3.362768 2.489615 2.665942 3.056933 1.076285 13 C 3.644275 3.971587 2.496593 2.088359 2.415669 14 H 4.236834 4.129514 2.664296 3.056497 2.704824 15 H 4.207681 4.845177 3.173189 2.426096 3.382054 16 C 2.764831 3.194153 2.427445 1.067914 1.369749 11 12 13 14 15 11 H 0.000000 12 H 1.828356 0.000000 13 C 3.381339 2.703217 0.000000 14 H 3.767915 2.547048 1.076783 0.000000 15 H 4.260080 3.766725 1.070068 1.827911 0.000000 16 C 2.133293 2.134463 1.367628 2.134625 2.132061 16 16 C 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 1 0 -0.049245 0.999319 -1.502039 2 6 0 1.140269 1.128493 0.207070 3 1 0 2.065345 1.195380 -0.325673 4 1 0 1.190991 1.205109 1.278215 5 6 0 -1.273543 0.996140 0.188228 6 1 0 -1.355769 1.078583 1.258697 7 1 0 -2.190170 0.963809 -0.362684 8 6 0 -0.063416 1.116154 -0.440201 9 1 0 0.080191 -1.101341 1.506958 10 6 0 -1.143681 -1.116985 -0.187935 11 1 0 -2.056837 -1.221314 0.359889 12 1 0 -1.215462 -1.143383 -1.261500 13 6 0 1.268182 -0.982702 -0.206473 14 1 0 1.327179 -0.994964 -1.281568 15 1 0 2.196030 -0.975773 0.326533 16 6 0 0.073481 -1.142004 0.439840 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4803764 4.4070905 2.6408896 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.7463412819 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.557283611 A.U. after 12 cycles Convg = 0.9740D-08 -V/T = 2.0001 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 1 -0.004043936 0.001244132 0.006882704 2 6 -0.008413139 0.018980197 -0.001801122 3 1 -0.003478852 -0.006091375 0.011200957 4 1 0.000094230 0.001189239 0.001079139 5 6 -0.000953466 0.021209780 -0.002358795 6 1 -0.001279774 0.002029834 0.000929593 7 1 -0.004407333 -0.006157696 0.010181901 8 6 -0.024674109 -0.043777948 0.069606797 9 1 0.003698793 -0.001882050 -0.005969714 10 6 0.007700174 -0.020643630 0.002884122 11 1 0.002794736 0.006116268 -0.009966309 12 1 0.000987360 -0.001094636 -0.003049262 13 6 0.003221529 -0.021261254 -0.001859969 14 1 0.002326230 -0.001183967 -0.002226451 15 1 0.003958997 0.006465429 -0.009437982 16 6 0.022468560 0.044857678 -0.066095609 ------------------------------------------------------------------- Cartesian Forces: Max 0.069606797 RMS 0.018754842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013150889 RMS 0.002437095 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 --- -0.03429 0.00182 0.00268 0.00365 0.00729 Eigenvalues --- 0.00756 0.00817 0.00843 0.00911 0.00931 Eigenvalues --- 0.01010 0.01075 0.01106 0.01264 0.01320 Eigenvalues --- 0.01475 0.01610 0.01865 0.02247 0.02945 Eigenvalues --- 0.03331 0.04273 0.04446 0.04804 0.05035 Eigenvalues --- 0.05851 0.05996 0.06076 0.14355 0.18799 Eigenvalues --- 0.19018 0.19466 0.20557 0.23575 0.24118 Eigenvalues --- 0.24972 0.25828 0.27733 0.30534 0.30707 Eigenvalues --- 0.31392 0.31870 Eigenvectors required to have negative eigenvalues: R9 R19 R10 R23 R21 1 -0.28007 0.25792 -0.20610 0.18732 0.17927 R11 D11 D46 D10 D105 1 -0.14483 0.14271 0.14161 0.14041 0.14039 RFO step: Lambda0=1.844420469D-06 Lambda=-3.09379518D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.00952188 RMS(Int)= 0.00019743 Iteration 2 RMS(Cart)= 0.00010195 RMS(Int)= 0.00016715 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01887 -0.00106 0.00000 -0.00026 -0.00021 2.01866 R2 5.14179 0.00429 0.00000 0.06052 0.06041 5.20220 R3 5.12060 0.00432 0.00000 0.05977 0.05967 5.18027 R4 5.46756 0.00889 0.00000 0.10637 0.10641 5.57397 R5 2.02126 -0.00107 0.00000 0.00057 0.00058 2.02184 R6 2.03160 0.00005 0.00000 0.00034 0.00020 2.03180 R7 2.58276 -0.00398 0.00000 -0.00097 -0.00065 2.58210 R8 5.27285 0.00395 0.00000 0.05387 0.05377 5.32663 R9 4.07258 0.00094 0.00000 -0.01755 -0.01749 4.05509 R10 4.91331 -0.00295 0.00000 -0.03877 -0.03900 4.87431 R11 4.45464 0.00387 0.00000 0.02541 0.02544 4.48008 R12 4.76098 0.00537 0.00000 0.04515 0.04515 4.80613 R13 4.38877 0.00469 0.00000 0.03346 0.03349 4.42226 R14 5.16163 0.00186 0.00000 0.01310 0.01309 5.17472 R15 2.03483 0.00028 0.00000 0.00034 0.00036 2.03519 R16 2.02188 -0.00100 0.00000 0.00059 0.00061 2.02249 R17 2.58674 -0.00378 0.00000 -0.00080 -0.00048 2.58626 R18 5.33528 0.00345 0.00000 0.04959 0.04950 5.38478 R19 4.06342 0.00073 0.00000 -0.01745 -0.01740 4.04602 R20 4.45596 0.00420 0.00000 0.02872 0.02873 4.48469 R21 4.88510 -0.00280 0.00000 -0.03558 -0.03577 4.84932 R22 4.79910 0.00492 0.00000 0.04180 0.04179 4.84089 R23 4.98481 -0.00320 0.00000 -0.04108 -0.04127 4.94354 R24 5.22477 0.00213 0.00000 0.01673 0.01674 5.24151 R25 4.41379 0.00421 0.00000 0.02998 0.03002 4.44381 R26 5.58328 0.00881 0.00000 0.10340 0.10344 5.68671 R27 4.71202 0.00571 0.00000 0.04906 0.04906 4.76109 R28 5.03790 0.00303 0.00000 0.02723 0.02736 5.06526 R29 4.71788 0.00547 0.00000 0.04704 0.04708 4.76496 R30 5.03479 0.00261 0.00000 0.02287 0.02298 5.05777 R31 4.58721 0.01315 0.00000 0.11385 0.11379 4.70099 R32 2.01806 -0.00104 0.00000 -0.00028 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0.00000 0.02576 0.02578 2.01944 A14 0.83535 -0.00184 0.00000 -0.00921 -0.00930 0.82605 A15 1.20400 -0.00111 0.00000 -0.00411 -0.00419 1.19981 A16 0.96815 -0.00208 0.00000 -0.01026 -0.01029 0.95786 A17 0.74921 -0.00017 0.00000 0.00236 0.00225 0.75146 A18 0.85967 -0.00081 0.00000 -0.00060 -0.00072 0.85895 A19 0.90267 -0.00208 0.00000 -0.00809 -0.00816 0.89451 A20 2.03619 -0.00067 0.00000 -0.00279 -0.00279 2.03341 A21 2.11437 0.00031 0.00000 -0.00154 -0.00158 2.11280 A22 1.19087 -0.00085 0.00000 -0.00761 -0.00763 1.18324 A23 1.54505 -0.00216 0.00000 -0.01403 -0.01402 1.53104 A24 2.24286 -0.00205 0.00000 -0.01147 -0.01156 2.23129 A25 2.12191 -0.00010 0.00000 -0.00174 -0.00258 2.11933 A26 2.25085 0.00045 0.00000 0.01568 0.01568 2.26653 A27 1.29166 0.00240 0.00000 0.02543 0.02546 1.31712 A28 1.27184 0.00151 0.00000 0.01919 0.01931 1.29115 A29 2.07144 0.00059 0.00000 0.01870 0.01872 2.09015 A30 1.99275 0.00245 0.00000 0.02622 0.02623 2.01898 A31 0.82667 -0.00170 0.00000 -0.00869 -0.00877 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-0.00219 -3.07542 D90 -2.52869 -0.00041 0.00000 0.00040 0.00018 -2.52851 D91 2.74295 -0.00083 0.00000 -0.00149 -0.00155 2.74139 D92 -2.99569 -0.00073 0.00000 0.00104 0.00081 -2.99488 D93 -0.93204 -0.00050 0.00000 0.00454 0.00438 -0.92767 D94 -3.11546 -0.00001 0.00000 -0.00089 -0.00094 -3.11641 D95 -1.77125 0.00013 0.00000 0.00809 0.00808 -1.76317 D96 1.80362 -0.00003 0.00000 -0.00888 -0.00894 1.79468 D97 -3.13535 0.00011 0.00000 0.00010 0.00008 -3.13527 D98 -0.45160 0.00173 0.00000 0.00835 0.00837 -0.44323 D99 -0.05818 0.00080 0.00000 0.00153 0.00173 -0.05645 D100 1.36223 -0.00109 0.00000 -0.00240 -0.00231 1.35992 D101 -1.57363 0.00550 0.00000 0.05082 0.05085 -1.52278 D102 -1.99220 -0.00257 0.00000 -0.03653 -0.03656 -2.02875 D103 -1.59878 -0.00350 0.00000 -0.04335 -0.04319 -1.64197 D104 -0.17837 -0.00540 0.00000 -0.04728 -0.04724 -0.22561 D105 -3.11423 0.00119 0.00000 0.00594 0.00592 -3.10831 D106 1.31489 0.00091 0.00000 0.00923 0.00917 1.32406 D107 1.70831 -0.00002 0.00000 0.00241 0.00254 1.71084 D108 3.12872 -0.00192 0.00000 -0.00152 -0.00151 3.12721 D109 0.19285 0.00467 0.00000 0.05170 0.05165 0.24451 D110 -0.37958 -0.00035 0.00000 -0.00460 -0.00474 -0.38432 D111 0.49782 -0.00183 0.00000 -0.00963 -0.00962 0.48819 D112 0.11476 -0.00093 0.00000 -0.00304 -0.00328 0.11148 D113 -1.33471 0.00107 0.00000 0.00237 0.00228 -1.33243 D114 1.60122 -0.00551 0.00000 -0.05083 -0.05086 1.55036 D115 -2.16648 0.00063 0.00000 -0.00407 -0.00412 -2.17061 D116 -1.28909 -0.00085 0.00000 -0.00910 -0.00900 -1.29809 D117 -1.67215 0.00005 0.00000 -0.00250 -0.00266 -1.67480 D118 -3.12162 0.00205 0.00000 0.00291 0.00290 -3.11872 D119 -0.18569 -0.00453 0.00000 -0.05030 -0.05024 -0.23593 D120 1.12404 0.00368 0.00000 0.03922 0.03916 1.16319 D121 2.00143 0.00220 0.00000 0.03419 0.03428 2.03570 D122 1.61837 0.00310 0.00000 0.04078 0.04062 1.65899 D123 0.16890 0.00510 0.00000 0.04619 0.04618 0.21508 D124 3.10483 -0.00149 0.00000 -0.00701 -0.00696 3.09787 Item Value Threshold Converged? Maximum Force 0.013151 0.000450 NO RMS Force 0.002437 0.000300 NO Maximum Displacement 0.054628 0.001800 NO RMS Displacement 0.009535 0.001200 NO Predicted change in Energy=-1.288460D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.262766 0.158112 1.014577 2 6 0 1.519330 -0.912573 0.880902 3 1 0 2.059384 -0.284516 1.558103 4 1 0 2.034893 -1.781394 0.512987 5 6 0 -0.548036 -1.494224 -0.223405 6 1 0 -0.152073 -2.405103 -0.639802 7 1 0 -1.589174 -1.307501 -0.386544 8 6 0 0.180608 -0.747759 0.662542 9 1 0 1.682586 -1.017167 -1.931151 10 6 0 -0.144807 -0.026888 -1.729553 11 1 0 -0.660989 -0.643410 -2.435961 12 1 0 -0.687916 0.814499 -1.334871 13 6 0 1.904050 0.581826 -0.610230 14 1 0 1.471466 1.452573 -0.147180 15 1 0 2.951212 0.425859 -0.452809 16 6 0 1.203513 -0.153256 -1.525762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.083291 0.000000 3 H 2.425638 1.069913 0.000000 4 H 3.048363 1.075182 1.825790 0.000000 5 C 2.084273 2.414916 3.381687 2.701160 0.000000 6 H 3.052752 2.708094 3.770705 2.549658 1.076974 7 H 2.422916 3.380116 4.259122 3.763986 1.070256 8 C 1.068229 1.366391 2.132235 2.128178 1.368588 9 H 3.720617 2.818730 3.585198 2.584952 2.849502 10 C 2.752888 3.219979 3.966549 3.585857 2.141063 11 H 3.564721 3.978420 4.845801 4.154406 2.373194 12 H 2.476187 3.572725 4.138211 4.191292 2.566150 13 C 2.741281 2.145860 2.340159 2.619837 3.236101 14 H 2.456189 2.579372 2.504220 3.348405 3.573208 15 H 3.543242 2.370754 2.311657 2.577667 3.998010 16 C 2.949618 2.543293 3.203119 2.738344 2.561690 6 7 8 9 10 6 H 0.000000 7 H 1.825960 0.000000 8 C 2.133908 2.132139 0.000000 9 H 2.638167 3.629672 3.009280 0.000000 10 C 2.616011 2.351561 2.519458 2.088219 0.000000 11 H 2.566855 2.345774 3.212460 2.426288 1.070307 12 H 3.337078 2.492885 2.680419 3.054477 1.076417 13 C 3.626329 3.977714 2.521508 2.085823 2.412723 14 H 4.214287 4.128294 2.676458 3.053971 2.702785 15 H 4.204722 4.860456 3.208993 2.424300 3.379406 16 C 2.773690 3.229427 2.487659 1.067798 1.369476 11 12 13 14 15 11 H 0.000000 12 H 1.827191 0.000000 13 C 3.378451 2.701394 0.000000 14 H 3.765506 2.545718 1.076914 0.000000 15 H 4.257256 3.764615 1.070353 1.826801 0.000000 16 C 2.131920 2.133188 1.367223 2.133301 2.130975 16 16 C 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 1 0 -0.057529 1.062214 -1.489461 2 6 0 1.134459 1.126975 0.217898 3 1 0 2.057168 1.231824 -0.313448 4 1 0 1.187661 1.171143 1.290854 5 6 0 -1.276080 0.982796 0.199629 6 1 0 -1.358328 1.035697 1.272154 7 1 0 -2.194285 0.979007 -0.350219 8 6 0 -0.070736 1.154839 -0.425338 9 1 0 0.088107 -1.159690 1.491298 10 6 0 -1.137614 -1.116310 -0.198786 11 1 0 -2.048435 -1.256449 0.345568 12 1 0 -1.211332 -1.117980 -1.272675 13 6 0 1.270608 -0.970052 -0.216445 14 1 0 1.329120 -0.955445 -1.291670 15 1 0 2.200262 -0.988529 0.313702 16 6 0 0.080628 -1.178546 0.423692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4879553 4.3548178 2.6217447 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.2649410505 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.570162408 A.U. after 12 cycles Convg = 0.7569D-08 -V/T = 2.0003 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 1 -0.004777406 0.000883139 0.008427485 2 6 -0.005400927 0.018414001 -0.002991634 3 1 -0.002901579 -0.005593898 0.009974069 4 1 0.000005113 0.000998079 0.001411242 5 6 -0.001397844 0.019505552 -0.004886200 6 1 -0.001353925 0.001987764 0.001108981 7 1 -0.003942645 -0.005718130 0.008932376 8 6 -0.020595823 -0.035200595 0.057409161 9 1 0.004334521 -0.001375318 -0.007406243 10 6 0.004662502 -0.019879552 0.003875661 11 1 0.002233981 0.005574372 -0.008820201 12 1 0.001037650 -0.001016297 -0.003112370 13 6 0.003426645 -0.019515567 0.001229963 14 1 0.002361184 -0.001084121 -0.002385347 15 1 0.003595014 0.005984760 -0.008308675 16 6 0.018713538 0.036035811 -0.054458267 ------------------------------------------------------------------- Cartesian Forces: Max 0.057409161 RMS 0.015736353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010771736 RMS 0.002025105 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 --- -0.03420 0.00254 0.00270 0.00365 0.00729 Eigenvalues --- 0.00752 0.00821 0.00842 0.00910 0.00929 Eigenvalues --- 0.01009 0.01075 0.01099 0.01262 0.01318 Eigenvalues --- 0.01471 0.01607 0.01854 0.02232 0.02892 Eigenvalues --- 0.03309 0.04259 0.04432 0.04786 0.05007 Eigenvalues --- 0.05808 0.05943 0.06039 0.14294 0.18755 Eigenvalues --- 0.18979 0.19419 0.20481 0.23476 0.24070 Eigenvalues --- 0.24899 0.25767 0.27684 0.30467 0.30663 Eigenvalues --- 0.31345 0.31805 Eigenvectors required to have negative eigenvalues: R9 R19 R10 R23 R21 1 -0.28105 0.25968 -0.20581 0.18794 0.17994 R11 D11 D46 D105 D10 1 -0.14563 0.14213 0.14098 0.13977 0.13837 RFO step: Lambda0=2.544966710D-06 Lambda=-2.62174741D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.00968651 RMS(Int)= 0.00020412 Iteration 2 RMS(Cart)= 0.00010314 RMS(Int)= 0.00017128 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01866 -0.00060 0.00000 0.00046 0.00055 2.01921 R2 5.20220 0.00422 0.00000 0.06496 0.06485 5.26706 R3 5.18027 0.00423 0.00000 0.06412 0.06402 5.24429 R4 5.57397 0.00815 0.00000 0.11093 0.11099 5.68496 R5 2.02184 -0.00061 0.00000 0.00101 0.00105 2.02289 R6 2.03180 0.00003 0.00000 0.00012 -0.00003 2.03177 R7 2.58210 -0.00238 0.00000 0.00152 0.00184 2.58395 R8 5.32663 0.00385 0.00000 0.05700 0.05690 5.38353 R9 4.05509 0.00017 0.00000 -0.02411 -0.02410 4.03099 R10 4.87431 -0.00279 0.00000 -0.04216 -0.04239 4.83191 R11 4.48008 0.00306 0.00000 0.02222 0.02221 4.50228 R12 4.80613 0.00441 0.00000 0.03937 0.03935 4.84548 R13 4.42226 0.00373 0.00000 0.03003 0.03001 4.45227 R14 5.17472 0.00149 0.00000 0.00920 0.00922 5.18394 R15 2.03519 0.00012 0.00000 0.00003 0.00005 2.03523 R16 2.02249 -0.00056 0.00000 0.00101 0.00105 2.02354 R17 2.58626 -0.00219 0.00000 0.00147 0.00179 2.58804 R18 5.38478 0.00342 0.00000 0.05296 0.05287 5.43764 R19 4.04602 -0.00003 0.00000 -0.02313 -0.02313 4.02289 R20 4.48469 0.00328 0.00000 0.02521 0.02517 4.50986 R21 4.84932 -0.00265 0.00000 -0.03839 -0.03859 4.81073 R22 4.84089 0.00405 0.00000 0.03643 0.03642 4.87731 R23 4.94354 -0.00306 0.00000 -0.04464 -0.04484 4.89871 R24 5.24151 0.00170 0.00000 0.01252 0.01257 5.25408 R25 4.44381 0.00333 0.00000 0.02701 0.02700 4.47081 R26 5.68671 0.00800 0.00000 0.10681 0.10686 5.79357 R27 4.76109 0.00472 0.00000 0.04388 0.04388 4.80497 R28 5.06526 0.00257 0.00000 0.02432 0.02447 5.08973 R29 4.76496 0.00454 0.00000 0.04180 0.04182 4.80678 R30 5.05777 0.00220 0.00000 0.02006 0.02020 5.07798 R31 4.70099 0.01077 0.00000 0.10708 0.10706 4.80806 R32 2.01785 -0.00059 0.00000 0.00048 0.00057 2.01842 R33 2.02259 -0.00063 0.00000 0.00101 0.00106 2.02365 R34 2.03413 0.00019 0.00000 0.00004 -0.00003 2.03411 R35 2.58793 -0.00206 0.00000 0.00151 0.00177 2.58970 R36 2.03507 0.00019 0.00000 -0.00005 -0.00009 2.03498 R37 2.02267 -0.00060 0.00000 0.00096 0.00097 2.02365 R38 2.58368 -0.00229 0.00000 0.00155 0.00179 2.58547 A1 0.90928 -0.00172 0.00000 -0.01278 -0.01271 0.89657 A2 2.03633 -0.00034 0.00000 -0.00274 -0.00274 2.03359 A3 2.12338 -0.00013 0.00000 -0.00238 -0.00330 2.12008 A4 2.24464 0.00071 0.00000 0.01840 0.01839 2.26303 A5 1.29053 0.00154 0.00000 0.02198 0.02211 1.31263 A6 1.28680 0.00221 0.00000 0.02810 0.02815 1.31495 A7 2.07873 0.00092 0.00000 0.02275 0.02276 2.10148 A8 2.10899 0.00000 0.00000 -0.00188 -0.00183 2.10716 A9 1.16022 -0.00094 0.00000 -0.00975 -0.00972 1.15051 A10 1.81213 -0.00219 0.00000 -0.01827 -0.01837 1.79376 A11 2.23124 -0.00175 0.00000 -0.01339 -0.01346 2.21778 A12 1.54488 -0.00184 0.00000 -0.01656 -0.01657 1.52831 A13 2.01944 0.00211 0.00000 0.02597 0.02597 2.04542 A14 0.82605 -0.00136 0.00000 -0.00895 -0.00906 0.81699 A15 1.19981 -0.00080 0.00000 -0.00383 -0.00390 1.19591 A16 0.95786 -0.00150 0.00000 -0.00974 -0.00978 0.94808 A17 0.75146 -0.00007 0.00000 0.00265 0.00254 0.75400 A18 0.85895 -0.00054 0.00000 0.00025 0.00013 0.85908 A19 0.89451 -0.00145 0.00000 -0.00670 -0.00680 0.88771 A20 2.03341 -0.00047 0.00000 -0.00303 -0.00304 2.03036 A21 2.11280 0.00009 0.00000 -0.00208 -0.00215 2.11065 A22 1.18324 -0.00071 0.00000 -0.00700 -0.00700 1.17624 A23 1.53104 -0.00163 0.00000 -0.01262 -0.01261 1.51843 A24 2.23129 -0.00154 0.00000 -0.01011 -0.01018 2.22111 A25 2.11933 -0.00019 0.00000 -0.00308 -0.00397 2.11536 A26 2.26653 0.00070 0.00000 0.01666 0.01667 2.28321 A27 1.31712 0.00210 0.00000 0.02592 0.02598 1.34310 A28 1.29115 0.00146 0.00000 0.02065 0.02078 1.31193 A29 2.09015 0.00089 0.00000 0.02095 0.02096 2.11112 A30 2.01898 0.00218 0.00000 0.02620 0.02620 2.04517 A31 0.81790 -0.00125 0.00000 -0.00857 -0.00866 0.80924 A32 0.95021 -0.00142 0.00000 -0.00948 -0.00952 0.94069 A33 1.19444 -0.00074 0.00000 -0.00388 -0.00394 1.19051 A34 0.75401 -0.00011 0.00000 0.00188 0.00177 0.75578 A35 0.89039 -0.00139 0.00000 -0.00673 -0.00682 0.88356 A36 0.85809 -0.00051 0.00000 -0.00005 -0.00016 0.85793 A37 2.04460 -0.00042 0.00000 -0.00360 -0.00364 2.04096 A38 2.04304 -0.00050 0.00000 -0.00327 -0.00327 2.03976 A39 2.17380 -0.00144 0.00000 -0.00075 -0.00067 2.17313 A40 1.17757 0.00029 0.00000 0.01531 0.01526 1.19284 A41 1.16225 0.00036 0.00000 0.01563 0.01557 1.17783 A42 2.16432 -0.00033 0.00000 -0.00437 -0.00535 2.15897 A43 1.88892 -0.00300 0.00000 -0.02977 -0.02974 1.85918 A44 2.10233 -0.00302 0.00000 -0.03133 -0.03139 2.07094 A45 1.90154 -0.00320 0.00000 -0.03088 -0.03085 1.87068 A46 2.10521 -0.00315 0.00000 -0.03152 -0.03160 2.07361 A47 0.75504 -0.00170 0.00000 -0.01457 -0.01441 0.74063 A48 1.12811 -0.00185 0.00000 -0.01741 -0.01726 1.11084 A49 0.75394 -0.00173 0.00000 -0.01446 -0.01431 0.73963 A50 1.12865 -0.00184 0.00000 -0.01703 -0.01690 1.11175 A51 0.99817 -0.00209 0.00000 -0.01051 -0.01054 0.98763 A52 1.09261 -0.00165 0.00000 -0.00821 -0.00830 1.08431 A53 1.09054 -0.00167 0.00000 -0.00838 -0.00846 1.08208 A54 0.99044 -0.00124 0.00000 -0.00501 -0.00513 0.98531 A55 0.84789 -0.00147 0.00000 -0.01103 -0.01102 0.83687 A56 0.84876 -0.00147 0.00000 -0.01062 -0.01064 0.83812 A57 0.88017 -0.00155 0.00000 -0.01021 -0.01021 0.86996 A58 0.84566 -0.00143 0.00000 -0.01005 -0.01014 0.83552 A59 1.20866 -0.00082 0.00000 -0.00420 -0.00425 1.20441 A60 0.97759 -0.00164 0.00000 -0.01183 -0.01185 0.96575 A61 2.31305 0.00047 0.00000 0.01352 0.01353 2.32658 A62 1.11559 -0.00046 0.00000 -0.00324 -0.00320 1.11239 A63 0.74558 -0.00004 0.00000 0.00301 0.00290 0.74848 A64 0.85626 -0.00049 0.00000 0.00060 0.00049 0.85675 A65 1.31805 0.00143 0.00000 0.01996 0.02004 1.33809 A66 2.16092 -0.00117 0.00000 -0.00499 -0.00504 2.15587 A67 0.90368 -0.00151 0.00000 -0.00805 -0.00815 0.89553 A68 1.33566 0.00210 0.00000 0.02522 0.02526 1.36092 A69 1.47702 -0.00138 0.00000 -0.00936 -0.00932 1.46770 A70 2.05951 0.00192 0.00000 0.02320 0.02316 2.08267 A71 2.12248 0.00081 0.00000 0.01973 0.01970 2.14218 A72 2.03635 -0.00038 0.00000 -0.00320 -0.00327 2.03308 A73 2.11752 -0.00022 0.00000 -0.00282 -0.00361 2.11391 A74 2.11101 0.00002 0.00000 -0.00230 -0.00242 2.10859 A75 0.84834 -0.00145 0.00000 -0.00983 -0.00993 0.83841 A76 0.98369 -0.00168 0.00000 -0.01189 -0.01190 0.97179 A77 1.10695 -0.00056 0.00000 -0.00445 -0.00443 1.10252 A78 2.29644 0.00024 0.00000 0.01280 0.01281 2.30925 A79 0.90518 -0.00157 0.00000 -0.00791 -0.00801 0.89717 A80 1.49832 -0.00158 0.00000 -0.01129 -0.01124 1.48708 A81 1.31278 0.00193 0.00000 0.02473 0.02478 1.33756 A82 2.04365 0.00200 0.00000 0.02460 0.02456 2.06822 A83 2.11486 0.00055 0.00000 0.01877 0.01875 2.13361 A84 2.03484 -0.00042 0.00000 -0.00279 -0.00283 2.03200 A85 2.11394 0.00010 0.00000 -0.00231 -0.00241 2.11152 A86 2.11931 -0.00014 0.00000 -0.00222 -0.00298 2.11633 A87 0.76450 -0.00177 0.00000 -0.01479 -0.01464 0.74986 A88 1.12905 -0.00183 0.00000 -0.01589 -0.01579 1.11326 A89 0.76340 -0.00172 0.00000 -0.01439 -0.01425 0.74914 A90 1.12370 -0.00176 0.00000 -0.01585 -0.01573 1.10798 A91 2.25933 -0.00169 0.00000 -0.00440 -0.00430 2.25503 A92 0.98548 -0.00199 0.00000 -0.00906 -0.00913 0.97635 A93 1.06563 -0.00146 0.00000 -0.00586 -0.00597 1.05966 A94 1.86567 -0.00292 0.00000 -0.02705 -0.02705 1.83862 A95 1.06768 -0.00149 0.00000 -0.00545 -0.00556 1.06211 A96 0.96169 -0.00104 0.00000 -0.00212 -0.00223 0.95946 A97 0.83365 -0.00137 0.00000 -0.00844 -0.00850 0.82515 A98 1.22961 0.00016 0.00000 0.01211 0.01211 1.24172 A99 2.05395 -0.00281 0.00000 -0.02626 -0.02635 2.02759 A100 1.22978 -0.00168 0.00000 -0.02351 -0.02361 1.20617 A101 1.86643 -0.00288 0.00000 -0.02754 -0.02755 1.83887 A102 0.82853 -0.00127 0.00000 -0.00847 -0.00851 0.82002 A103 1.24896 0.00009 0.00000 0.01152 0.01148 1.26044 A104 2.06351 -0.00277 0.00000 -0.02786 -0.02794 2.03557 A105 2.04866 -0.00038 0.00000 -0.00278 -0.00283 2.04583 A106 2.04804 -0.00037 0.00000 -0.00278 -0.00285 2.04519 A107 2.15856 -0.00040 0.00000 -0.00461 -0.00544 2.15312 D1 2.03485 0.00027 0.00000 0.00126 0.00132 2.03617 D2 1.80604 0.00019 0.00000 -0.00070 -0.00068 1.80536 D3 2.61243 0.00042 0.00000 0.00391 0.00384 2.61627 D4 2.58685 0.00098 0.00000 0.01227 0.01243 2.59928 D5 -1.89423 -0.00006 0.00000 0.00127 0.00124 -1.89299 D6 -2.00190 -0.00037 0.00000 -0.00256 -0.00265 -2.00455 D7 -2.57878 -0.00047 0.00000 -0.00510 -0.00503 -2.58380 D8 1.89578 0.00012 0.00000 -0.00116 -0.00116 1.89462 D9 -2.58945 -0.00097 0.00000 -0.01248 -0.01266 -2.60211 D10 0.23622 0.00452 0.00000 0.04500 0.04496 0.28118 D11 3.10348 -0.00097 0.00000 -0.00381 -0.00371 3.09977 D12 1.99670 0.00266 0.00000 0.04188 0.04189 2.03859 D13 1.60766 0.00345 0.00000 0.04935 0.04906 1.65672 D14 -3.09353 0.00147 0.00000 -0.00036 -0.00039 -3.09391 D15 -0.22626 -0.00402 0.00000 -0.04917 -0.04906 -0.27532 D16 -1.33304 -0.00040 0.00000 -0.00348 -0.00346 -1.33650 D17 -1.72208 0.00040 0.00000 0.00400 0.00371 -1.71836 D18 -1.26604 0.00057 0.00000 -0.00440 -0.00450 -1.27054 D19 1.60122 -0.00492 0.00000 -0.05322 -0.05317 1.54805 D20 0.49445 -0.00129 0.00000 -0.00753 -0.00757 0.48687 D21 0.10541 -0.00050 0.00000 -0.00005 -0.00040 0.10501 D22 -2.58543 -0.00089 0.00000 -0.01065 -0.01091 -2.59634 D23 1.84429 0.00037 0.00000 0.00385 0.00388 1.84818 D24 -2.01123 -0.00029 0.00000 -0.00223 -0.00231 -2.01353 D25 -1.77676 -0.00020 0.00000 -0.00012 -0.00015 -1.77691 D26 -2.59304 -0.00040 0.00000 -0.00443 -0.00439 -2.59743 D27 2.57593 0.00054 0.00000 0.00342 0.00339 2.57931 D28 1.90934 0.00068 0.00000 0.00477 0.00459 1.91393 D29 -1.56230 -0.00084 0.00000 -0.00979 -0.00991 -1.57220 D30 -2.53731 -0.00012 0.00000 0.00233 0.00211 -2.53520 D31 -2.99553 -0.00035 0.00000 0.00220 0.00198 -2.99355 D32 -2.06375 -0.00113 0.00000 -0.00794 -0.00820 -2.07195 D33 -1.10752 -0.00025 0.00000 -0.00694 -0.00698 -1.11450 D34 -2.08253 0.00046 0.00000 0.00517 0.00504 -2.07750 D35 -2.54076 0.00024 0.00000 0.00504 0.00491 -2.53585 D36 -1.60897 -0.00055 0.00000 -0.00509 -0.00527 -1.61425 D37 -2.10192 -0.00110 0.00000 -0.01390 -0.01388 -2.11579 D38 -3.07693 -0.00038 0.00000 -0.00179 -0.00186 -3.07879 D39 2.74803 -0.00061 0.00000 -0.00191 -0.00199 2.74605 D40 -2.60337 -0.00139 0.00000 -0.01205 -0.01217 -2.61554 D41 3.11250 -0.00120 0.00000 0.00427 0.00426 3.11676 D42 0.24501 0.00427 0.00000 0.05309 0.05295 0.29797 D43 1.36194 0.00070 0.00000 0.00713 0.00708 1.36902 D44 1.75948 -0.00016 0.00000 -0.00093 -0.00065 1.75884 D45 -0.23691 -0.00456 0.00000 -0.04373 -0.04369 -0.28060 D46 -3.10440 0.00091 0.00000 0.00509 0.00500 -3.09940 D47 -1.98747 -0.00266 0.00000 -0.04087 -0.04087 -2.02835 D48 -1.58993 -0.00352 0.00000 -0.04893 -0.04860 -1.63853 D49 1.30136 -0.00070 0.00000 0.00309 0.00316 1.30452 D50 -1.56613 0.00477 0.00000 0.05192 0.05186 -1.51427 D51 -0.44921 0.00120 0.00000 0.00596 0.00598 -0.44322 D52 -0.05166 0.00034 0.00000 -0.00210 -0.00174 -0.05340 D53 -1.85141 -0.00042 0.00000 -0.00226 -0.00225 -1.85366 D54 2.56975 0.00086 0.00000 0.00989 0.01014 2.57989 D55 2.03474 0.00034 0.00000 0.00184 0.00191 2.03665 D56 2.61963 0.00037 0.00000 0.00347 0.00343 2.62306 D57 1.79793 0.00023 0.00000 -0.00003 0.00002 1.79795 D58 -1.88004 -0.00065 0.00000 -0.00529 -0.00511 -1.88516 D59 1.55058 0.00082 0.00000 0.00976 0.00986 1.56044 D60 2.52729 0.00003 0.00000 -0.00296 -0.00275 2.52454 D61 2.99030 0.00025 0.00000 -0.00279 -0.00265 2.98765 D62 2.02198 0.00113 0.00000 0.00920 0.00943 2.03141 D63 2.13397 0.00106 0.00000 0.01310 0.01305 2.14702 D64 3.11068 0.00028 0.00000 0.00038 0.00044 3.11112 D65 -2.70949 0.00050 0.00000 0.00054 0.00054 -2.70895 D66 2.60537 0.00138 0.00000 0.01254 0.01263 2.61799 D67 1.13361 0.00030 0.00000 0.00705 0.00708 1.14070 D68 2.11032 -0.00049 0.00000 -0.00566 -0.00553 2.10480 D69 2.57334 -0.00027 0.00000 -0.00550 -0.00542 2.56791 D70 1.60501 0.00061 0.00000 0.00649 0.00666 1.61167 D71 1.95606 0.00066 0.00000 0.01018 0.01006 1.96612 D72 1.61465 0.00053 0.00000 0.00497 0.00515 1.61980 D73 2.59729 0.00144 0.00000 0.01305 0.01314 2.61042 D74 2.01082 0.00130 0.00000 0.01165 0.01187 2.02270 D75 1.17800 0.00010 0.00000 0.00431 0.00435 1.18235 D76 2.16064 0.00101 0.00000 0.01239 0.01234 2.17298 D77 1.57418 0.00087 0.00000 0.01099 0.01107 1.58525 D78 2.12938 -0.00060 0.00000 -0.00742 -0.00728 2.12210 D79 3.11202 0.00031 0.00000 0.00066 0.00071 3.11273 D80 2.52555 0.00017 0.00000 -0.00073 -0.00055 2.52500 D81 2.59574 -0.00042 0.00000 -0.00786 -0.00772 2.58803 D82 -2.70480 0.00049 0.00000 0.00022 0.00027 -2.70453 D83 2.99192 0.00035 0.00000 -0.00118 -0.00099 2.99093 D84 0.95312 0.00003 0.00000 -0.00700 -0.00685 0.94627 D85 -2.59050 -0.00147 0.00000 -0.01272 -0.01280 -2.60330 D86 -2.04359 -0.00139 0.00000 -0.01077 -0.01101 -2.05460 D87 -2.12241 -0.00103 0.00000 -0.01362 -0.01356 -2.13596 D88 -1.57550 -0.00095 0.00000 -0.01167 -0.01176 -1.58726 D89 -3.07542 -0.00038 0.00000 -0.00174 -0.00180 -3.07722 D90 -2.52851 -0.00030 0.00000 0.00021 -0.00001 -2.52851 D91 2.74139 -0.00055 0.00000 -0.00104 -0.00110 2.74029 D92 -2.99488 -0.00047 0.00000 0.00091 0.00069 -2.99419 D93 -0.92767 -0.00020 0.00000 0.00567 0.00551 -0.92216 D94 -3.11641 -0.00002 0.00000 -0.00114 -0.00119 -3.11760 D95 -1.76317 0.00032 0.00000 0.00799 0.00799 -1.75518 D96 1.79468 -0.00026 0.00000 -0.00917 -0.00924 1.78544 D97 -3.13527 0.00008 0.00000 -0.00004 -0.00005 -3.13532 D98 -0.44323 0.00125 0.00000 0.00696 0.00701 -0.43622 D99 -0.05645 0.00056 0.00000 0.00111 0.00132 -0.05513 D100 1.35992 -0.00066 0.00000 0.00292 0.00301 1.36292 D101 -1.52278 0.00463 0.00000 0.04960 0.04958 -1.47321 D102 -2.02875 -0.00253 0.00000 -0.03833 -0.03832 -2.06707 D103 -1.64197 -0.00322 0.00000 -0.04418 -0.04401 -1.68598 D104 -0.22561 -0.00444 0.00000 -0.04236 -0.04232 -0.26793 D105 -3.10831 0.00085 0.00000 0.00431 0.00425 -3.10406 D106 1.32406 0.00079 0.00000 0.00952 0.00948 1.33354 D107 1.71084 0.00011 0.00000 0.00367 0.00379 1.71463 D108 3.12721 -0.00112 0.00000 0.00548 0.00547 3.13268 D109 0.24451 0.00417 0.00000 0.05216 0.05204 0.29655 D110 -0.38432 -0.00034 0.00000 -0.00491 -0.00507 -0.38939 D111 0.48819 -0.00134 0.00000 -0.00838 -0.00841 0.47979 D112 0.11148 -0.00067 0.00000 -0.00284 -0.00309 0.10840 D113 -1.33243 0.00064 0.00000 -0.00299 -0.00307 -1.33550 D114 1.55036 -0.00465 0.00000 -0.04964 -0.04962 1.50074 D115 -2.17061 0.00025 0.00000 -0.00623 -0.00629 -2.17690 D116 -1.29809 -0.00074 0.00000 -0.00970 -0.00963 -1.30772 D117 -1.67480 -0.00008 0.00000 -0.00416 -0.00431 -1.67911 D118 -3.11872 0.00124 0.00000 -0.00431 -0.00428 -3.12300 D119 -0.23593 -0.00405 0.00000 -0.05096 -0.05084 -0.28677 D120 1.16319 0.00323 0.00000 0.04022 0.04013 1.20332 D121 2.03570 0.00224 0.00000 0.03675 0.03680 2.07250 D122 1.65899 0.00290 0.00000 0.04229 0.04211 1.70111 D123 0.21508 0.00422 0.00000 0.04214 0.04214 0.25722 D124 3.09787 -0.00107 0.00000 -0.00451 -0.00441 3.09345 Item Value Threshold Converged? Maximum Force 0.010772 0.000450 NO RMS Force 0.002025 0.000300 NO Maximum Displacement 0.060404 0.001800 NO RMS Displacement 0.009700 0.001200 NO Predicted change in Energy=-1.087892D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.276898 0.147261 1.046542 2 6 0 1.514665 -0.900875 0.882373 3 1 0 2.048726 -0.286957 1.577921 4 1 0 2.033426 -1.765019 0.508038 5 6 0 -0.550632 -1.482451 -0.222025 6 1 0 -0.153787 -2.390933 -0.642860 7 1 0 -1.597211 -1.309036 -0.367762 8 6 0 0.168925 -0.755455 0.688655 9 1 0 1.694164 -1.008635 -1.958765 10 6 0 -0.140009 -0.038181 -1.731118 11 1 0 -0.651759 -0.641220 -2.453070 12 1 0 -0.683612 0.802704 -1.336082 13 6 0 1.907389 0.569284 -0.612465 14 1 0 1.474827 1.439064 -0.147691 15 1 0 2.959051 0.426164 -0.470051 16 6 0 1.214017 -0.146637 -1.549795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.082124 0.000000 3 H 2.424754 1.070469 0.000000 4 H 3.047030 1.075166 1.824706 0.000000 5 C 2.083303 2.413167 3.380188 2.700035 0.000000 6 H 3.051502 2.707460 3.769569 2.549556 1.077000 7 H 2.421628 3.378343 4.257133 3.762508 1.070813 8 C 1.068521 1.367366 2.131651 2.127958 1.369534 9 H 3.775321 2.848841 3.626938 2.602371 2.877478 10 C 2.787206 3.211311 3.975196 3.566456 2.128823 11 H 3.606869 3.985724 4.864875 4.152265 2.386516 12 H 2.504380 3.557548 4.140585 4.168486 2.545730 13 C 2.775161 2.133106 2.356038 2.592370 3.225512 14 H 2.482637 2.556938 2.507238 3.317855 3.555736 15 H 3.584578 2.382505 2.351897 2.571910 4.002774 16 C 3.008350 2.564119 3.240221 2.743222 2.580961 6 7 8 9 10 6 H 0.000000 7 H 1.824733 0.000000 8 C 2.133510 2.131127 0.000000 9 H 2.656554 3.668062 3.065826 0.000000 10 C 2.592284 2.365851 2.542680 2.087534 0.000000 11 H 2.566385 2.385030 3.249155 2.425425 1.070869 12 H 3.310678 2.496349 2.693369 3.053277 1.076403 13 C 3.607251 3.983741 2.543640 2.085142 2.410858 14 H 4.191236 4.127700 2.687149 3.052758 2.701331 15 H 4.201864 4.876567 3.244014 2.423811 3.377881 16 C 2.780339 3.263645 2.544314 1.068100 1.370412 11 12 13 14 15 11 H 0.000000 12 H 1.825813 0.000000 13 C 3.376742 2.700258 0.000000 14 H 3.763605 2.544815 1.076867 0.000000 15 H 4.255541 3.763082 1.070867 1.825597 0.000000 16 C 2.131113 2.132585 1.368172 2.132690 2.130514 16 16 C 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 1 0 -0.067646 1.127932 -1.476413 2 6 0 1.128323 1.124575 0.227960 3 1 0 2.048036 1.269472 -0.300279 4 1 0 1.184148 1.138098 1.301591 5 6 0 -1.279617 0.966802 0.210393 6 1 0 -1.361138 0.991639 1.284016 7 1 0 -2.199882 0.991886 -0.336527 8 6 0 -0.079356 1.191131 -0.409827 9 1 0 0.097710 -1.220263 1.475143 10 6 0 -1.131277 -1.115024 -0.208993 11 1 0 -2.039289 -1.292398 0.330277 12 1 0 -1.206800 -1.093926 -1.282536 13 6 0 1.274180 -0.954603 -0.225786 14 1 0 1.331669 -0.915208 -1.300396 15 1 0 2.206020 -0.999033 0.300006 16 6 0 0.088942 -1.212581 0.407106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4966868 4.3088102 2.6045038 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.8144535216 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.581027787 A.U. after 12 cycles Convg = 0.3171D-08 -V/T = 2.0005 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 1 -0.005202614 0.000345419 0.009485440 2 6 -0.003512804 0.017708729 -0.003592718 3 1 -0.002378349 -0.005139847 0.008636030 4 1 -0.000077200 0.000783468 0.001617484 5 6 -0.001704306 0.017996211 -0.006084764 6 1 -0.001343181 0.001915449 0.001172251 7 1 -0.003355458 -0.005267988 0.007661054 8 6 -0.016779804 -0.028095582 0.046467413 9 1 0.004676265 -0.000744547 -0.008361955 10 6 0.002825623 -0.018840847 0.004249606 11 1 0.001747450 0.005056574 -0.007573640 12 1 0.001036087 -0.000925979 -0.003034089 13 6 0.003454820 -0.017989211 0.002966667 14 1 0.002309294 -0.000961170 -0.002413973 15 1 0.003095085 0.005490586 -0.007171101 16 6 0.015209094 0.028668735 -0.044023706 ------------------------------------------------------------------- Cartesian Forces: Max 0.046467413 RMS 0.013128969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008740678 RMS 0.001696777 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 --- -0.03409 0.00266 0.00315 0.00365 0.00725 Eigenvalues --- 0.00748 0.00821 0.00845 0.00908 0.00928 Eigenvalues --- 0.01007 0.01075 0.01092 0.01259 0.01314 Eigenvalues --- 0.01468 0.01604 0.01841 0.02215 0.02863 Eigenvalues --- 0.03283 0.04244 0.04416 0.04765 0.04975 Eigenvalues --- 0.05760 0.05890 0.05998 0.14224 0.18698 Eigenvalues --- 0.18934 0.19364 0.20394 0.23359 0.24015 Eigenvalues --- 0.24816 0.25698 0.27629 0.30382 0.30606 Eigenvalues --- 0.31285 0.31723 Eigenvectors required to have negative eigenvalues: R9 R19 R10 R23 R21 1 -0.28201 0.26153 -0.20544 0.18860 0.18068 R11 D11 D46 D105 D10 1 -0.14629 0.14128 0.14010 0.13893 0.13628 RFO step: Lambda0=2.751810322D-06 Lambda=-2.21685762D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.00983315 RMS(Int)= 0.00020896 Iteration 2 RMS(Cart)= 0.00010355 RMS(Int)= 0.00017397 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01921 -0.00032 0.00000 0.00093 0.00110 2.02031 R2 5.26706 0.00403 0.00000 0.06926 0.06915 5.33621 R3 5.24429 0.00403 0.00000 0.06836 0.06826 5.31255 R4 5.68496 0.00736 0.00000 0.11445 0.11451 5.79946 R5 2.02289 -0.00034 0.00000 0.00127 0.00133 2.02423 R6 2.03177 0.00002 0.00000 -0.00001 -0.00016 2.03161 R7 2.58395 -0.00135 0.00000 0.00332 0.00364 2.58758 R8 5.38353 0.00364 0.00000 0.05993 0.05983 5.44336 R9 4.03099 -0.00040 0.00000 -0.02976 -0.02978 4.00120 R10 4.83191 -0.00262 0.00000 -0.04487 -0.04509 4.78682 R11 4.50228 0.00237 0.00000 0.01898 0.01894 4.52122 R12 4.84548 0.00351 0.00000 0.03353 0.03351 4.87899 R13 4.45227 0.00293 0.00000 0.02640 0.02633 4.47860 R14 5.18394 0.00114 0.00000 0.00560 0.00565 5.18959 R15 2.03523 0.00003 0.00000 -0.00018 -0.00016 2.03508 R16 2.02354 -0.00030 0.00000 0.00125 0.00131 2.02485 R17 2.58804 -0.00117 0.00000 0.00310 0.00341 2.59145 R18 5.43764 0.00328 0.00000 0.05615 0.05606 5.49370 R19 4.02289 -0.00056 0.00000 -0.02805 -0.02807 3.99482 R20 4.50986 0.00252 0.00000 0.02149 0.02143 4.53129 R21 4.81073 -0.00248 0.00000 -0.04084 -0.04103 4.76970 R22 4.87731 0.00323 0.00000 0.03099 0.03097 4.90828 R23 4.89871 -0.00289 0.00000 -0.04784 -0.04802 4.85069 R24 5.25408 0.00130 0.00000 0.00815 0.00822 5.26230 R25 4.47081 0.00259 0.00000 0.02385 0.02380 4.49461 R26 5.79357 0.00716 0.00000 0.10913 0.10918 5.90275 R27 4.80497 0.00380 0.00000 0.03865 0.03865 4.84362 R28 5.08973 0.00213 0.00000 0.02127 0.02144 5.11117 R29 4.80678 0.00366 0.00000 0.03650 0.03652 4.84330 R30 5.07798 0.00182 0.00000 0.01734 0.01750 5.09548 R31 4.80806 0.00874 0.00000 0.09955 0.09955 4.90761 R32 2.01842 -0.00030 0.00000 0.00099 0.00113 2.01955 R33 2.02365 -0.00034 0.00000 0.00125 0.00131 2.02496 R34 2.03411 0.00009 0.00000 -0.00013 -0.00019 2.03392 R35 2.58970 -0.00107 0.00000 0.00307 0.00332 2.59302 R36 2.03498 0.00008 0.00000 -0.00028 -0.00031 2.03467 R37 2.02365 -0.00033 0.00000 0.00121 0.00124 2.02489 R38 2.58547 -0.00127 0.00000 0.00332 0.00356 2.58903 A1 0.89657 -0.00128 0.00000 -0.01296 -0.01287 0.88369 A2 2.03359 -0.00029 0.00000 -0.00328 -0.00330 2.03029 A3 2.12008 -0.00020 0.00000 -0.00357 -0.00453 2.11555 A4 2.26303 0.00083 0.00000 0.01898 0.01898 2.28201 A5 1.31263 0.00146 0.00000 0.02325 0.02337 1.33601 A6 1.31495 0.00194 0.00000 0.02835 0.02843 1.34338 A7 2.10148 0.00107 0.00000 0.02460 0.02461 2.12609 A8 2.10716 -0.00007 0.00000 -0.00228 -0.00226 2.10490 A9 1.15051 -0.00076 0.00000 -0.00855 -0.00850 1.14200 A10 1.79376 -0.00171 0.00000 -0.01679 -0.01689 1.77687 A11 2.21778 -0.00135 0.00000 -0.01180 -0.01185 2.20593 A12 1.52831 -0.00144 0.00000 -0.01502 -0.01502 1.51329 A13 2.04542 0.00185 0.00000 0.02584 0.02584 2.07125 A14 0.81699 -0.00103 0.00000 -0.00898 -0.00909 0.80790 A15 1.19591 -0.00059 0.00000 -0.00380 -0.00387 1.19204 A16 0.94808 -0.00110 0.00000 -0.00938 -0.00943 0.93865 A17 0.75400 -0.00001 0.00000 0.00280 0.00270 0.75670 A18 0.85908 -0.00034 0.00000 0.00088 0.00077 0.85985 A19 0.88771 -0.00101 0.00000 -0.00550 -0.00562 0.88208 A20 2.03036 -0.00036 0.00000 -0.00347 -0.00350 2.02687 A21 2.11065 -0.00005 0.00000 -0.00280 -0.00289 2.10776 A22 1.17624 -0.00058 0.00000 -0.00640 -0.00638 1.16987 A23 1.51843 -0.00122 0.00000 -0.01138 -0.01136 1.50707 A24 2.22111 -0.00114 0.00000 -0.00899 -0.00904 2.21207 A25 2.11536 -0.00024 0.00000 -0.00407 -0.00498 2.11038 A26 2.28321 0.00081 0.00000 0.01699 0.01701 2.30021 A27 1.34310 0.00184 0.00000 0.02590 0.02598 1.36908 A28 1.31193 0.00139 0.00000 0.02183 0.02194 1.33388 A29 2.11112 0.00104 0.00000 0.02261 0.02263 2.13375 A30 2.04517 0.00190 0.00000 0.02590 0.02590 2.07107 A31 0.80924 -0.00094 0.00000 -0.00870 -0.00879 0.80045 A32 0.94069 -0.00104 0.00000 -0.00914 -0.00919 0.93150 A33 1.19051 -0.00054 0.00000 -0.00391 -0.00397 1.18653 A34 0.75578 -0.00004 0.00000 0.00201 0.00191 0.75769 A35 0.88356 -0.00096 0.00000 -0.00554 -0.00565 0.87792 A36 0.85793 -0.00032 0.00000 0.00056 0.00046 0.85839 A37 2.04096 -0.00037 0.00000 -0.00284 -0.00276 2.03820 A38 2.03976 -0.00042 0.00000 -0.00240 -0.00230 2.03747 A39 2.17313 -0.00082 0.00000 0.00487 0.00494 2.17807 A40 1.19284 0.00054 0.00000 0.01976 0.01973 1.21257 A41 1.17783 0.00060 0.00000 0.02013 0.02009 1.19792 A42 2.15897 -0.00038 0.00000 -0.00607 -0.00700 2.15197 A43 1.85918 -0.00241 0.00000 -0.02863 -0.02861 1.83057 A44 2.07094 -0.00249 0.00000 -0.03049 -0.03055 2.04039 A45 1.87068 -0.00258 0.00000 -0.02951 -0.02949 1.84119 A46 2.07361 -0.00260 0.00000 -0.03055 -0.03062 2.04299 A47 0.74063 -0.00130 0.00000 -0.01392 -0.01377 0.72686 A48 1.11084 -0.00147 0.00000 -0.01678 -0.01665 1.09420 A49 0.73963 -0.00132 0.00000 -0.01380 -0.01367 0.72596 A50 1.11175 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0.02494 0.02501 1.38594 A69 1.46770 -0.00100 0.00000 -0.00778 -0.00772 1.45998 A70 2.08267 0.00167 0.00000 0.02268 0.02263 2.10530 A71 2.14218 0.00096 0.00000 0.02101 0.02098 2.16316 A72 2.03308 -0.00031 0.00000 -0.00383 -0.00391 2.02918 A73 2.11391 -0.00025 0.00000 -0.00370 -0.00450 2.10941 A74 2.10859 -0.00010 0.00000 -0.00294 -0.00308 2.10552 A75 0.83841 -0.00112 0.00000 -0.01000 -0.01012 0.82829 A76 0.97179 -0.00127 0.00000 -0.01157 -0.01160 0.96019 A77 1.10252 -0.00041 0.00000 -0.00320 -0.00314 1.09938 A78 2.30925 0.00042 0.00000 0.01346 0.01348 2.32273 A79 0.89717 -0.00111 0.00000 -0.00669 -0.00682 0.89035 A80 1.48708 -0.00116 0.00000 -0.00947 -0.00942 1.47766 A81 1.33756 0.00170 0.00000 0.02513 0.02520 1.36277 A82 2.06822 0.00173 0.00000 0.02419 0.02414 2.09236 A83 2.13361 0.00076 0.00000 0.02069 0.02068 2.15429 A84 2.03200 -0.00033 0.00000 -0.00324 -0.00330 2.02870 A85 2.11152 -0.00004 0.00000 -0.00303 -0.00317 2.10835 A86 2.11633 -0.00019 0.00000 -0.00328 -0.00408 2.11225 A87 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0.01007 0.00996 1.97609 D72 1.61980 0.00049 0.00000 0.00505 0.00524 1.62503 D73 2.61042 0.00118 0.00000 0.01247 0.01258 2.62301 D74 2.02270 0.00111 0.00000 0.01234 0.01258 2.03528 D75 1.18235 0.00020 0.00000 0.00523 0.00528 1.18762 D76 2.17298 0.00088 0.00000 0.01265 0.01262 2.18560 D77 1.58525 0.00081 0.00000 0.01252 0.01262 1.59787 D78 2.12210 -0.00048 0.00000 -0.00728 -0.00715 2.11495 D79 3.11273 0.00021 0.00000 0.00015 0.00020 3.11293 D80 2.52500 0.00013 0.00000 0.00002 0.00019 2.52520 D81 2.58803 -0.00039 0.00000 -0.00772 -0.00758 2.58045 D82 -2.70453 0.00029 0.00000 -0.00029 -0.00024 -2.70477 D83 2.99093 0.00022 0.00000 -0.00042 -0.00024 2.99069 D84 0.94627 -0.00012 0.00000 -0.00758 -0.00744 0.93883 D85 -2.60330 -0.00120 0.00000 -0.01209 -0.01220 -2.61551 D86 -2.05460 -0.00116 0.00000 -0.01105 -0.01132 -2.06591 D87 -2.13596 -0.00092 0.00000 -0.01404 -0.01399 -2.14996 D88 -1.58726 -0.00088 0.00000 -0.01299 -0.01311 -1.60036 D89 -3.07722 -0.00028 0.00000 -0.00135 -0.00141 -3.07863 D90 -2.52851 -0.00024 0.00000 -0.00031 -0.00052 -2.52903 D91 2.74029 -0.00036 0.00000 -0.00067 -0.00073 2.73957 D92 -2.99419 -0.00031 0.00000 0.00037 0.00016 -2.99403 D93 -0.92216 -0.00002 0.00000 0.00643 0.00627 -0.91588 D94 -3.11760 -0.00003 0.00000 -0.00132 -0.00138 -3.11898 D95 -1.75518 0.00040 0.00000 0.00782 0.00782 -1.74736 D96 1.78544 -0.00038 0.00000 -0.00924 -0.00931 1.77613 D97 -3.13532 0.00006 0.00000 -0.00011 -0.00011 -3.13543 D98 -0.43622 0.00091 0.00000 0.00578 0.00587 -0.43035 D99 -0.05513 0.00041 0.00000 0.00093 0.00113 -0.05399 D100 1.36292 -0.00027 0.00000 0.00845 0.00852 1.37144 D101 -1.47321 0.00387 0.00000 0.04777 0.04772 -1.42549 D102 -2.06707 -0.00239 0.00000 -0.03922 -0.03918 -2.10625 D103 -1.68598 -0.00289 0.00000 -0.04408 -0.04391 -1.72989 D104 -0.26793 -0.00357 0.00000 -0.03656 -0.03652 -0.30445 D105 -3.10406 0.00057 0.00000 0.00277 0.00268 -3.10139 D106 1.33354 0.00070 0.00000 0.00957 0.00954 1.34308 D107 1.71463 0.00020 0.00000 0.00472 0.00481 1.71944 D108 3.13268 -0.00048 0.00000 0.01224 0.01220 -3.13831 D109 0.29655 0.00366 0.00000 0.05157 0.05140 0.34795 D110 -0.38939 -0.00034 0.00000 -0.00511 -0.00529 -0.39468 D111 0.47979 -0.00098 0.00000 -0.00729 -0.00735 0.47244 D112 0.10840 -0.00051 0.00000 -0.00281 -0.00306 0.10534 D113 -1.33550 0.00025 0.00000 -0.00853 -0.00861 -1.34410 D114 1.50074 -0.00389 0.00000 -0.04784 -0.04779 1.45295 D115 -2.17690 -0.00001 0.00000 -0.00797 -0.00802 -2.18491 D116 -1.30772 -0.00065 0.00000 -0.01014 -0.01008 -1.31780 D117 -1.67911 -0.00018 0.00000 -0.00567 -0.00579 -1.68490 D118 -3.12300 0.00058 0.00000 -0.01138 -0.01133 -3.13433 D119 -0.28677 -0.00356 0.00000 -0.05069 -0.05052 -0.33728 D120 1.20332 0.00283 0.00000 0.04058 0.04047 1.24379 D121 2.07250 0.00218 0.00000 0.03841 0.03841 2.11091 D122 1.70111 0.00266 0.00000 0.04288 0.04271 1.74381 D123 0.25722 0.00341 0.00000 0.03717 0.03716 0.29438 D124 3.09345 -0.00073 0.00000 -0.00215 -0.00203 3.09143 Item Value Threshold Converged? Maximum Force 0.008741 0.000450 NO RMS Force 0.001697 0.000300 NO Maximum Displacement 0.065888 0.001800 NO RMS Displacement 0.009846 0.001200 NO Predicted change in Energy=-9.174355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.292416 0.135518 1.081408 2 6 0 1.510432 -0.887916 0.882845 3 1 0 2.038549 -0.289279 1.597085 4 1 0 2.031636 -1.748300 0.503523 5 6 0 -0.553261 -1.469655 -0.221729 6 1 0 -0.155488 -2.376182 -0.645679 7 1 0 -1.605118 -1.310630 -0.349916 8 6 0 0.157586 -0.761607 0.713113 9 1 0 1.706795 -0.999419 -1.988791 10 6 0 -0.135654 -0.050543 -1.731892 11 1 0 -0.643187 -0.639340 -2.469439 12 1 0 -0.679000 0.790766 -1.337680 13 6 0 1.910806 0.555660 -0.613464 14 1 0 1.478554 1.425392 -0.148693 15 1 0 2.966914 0.426361 -0.486651 16 6 0 1.224135 -0.141746 -1.572195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.082572 0.000000 3 H 2.424824 1.071174 0.000000 4 H 3.046956 1.075081 1.823368 0.000000 5 C 2.083935 2.411914 3.379179 2.699135 0.000000 6 H 3.051264 2.706771 3.768150 2.549199 1.076916 7 H 2.421408 3.377134 4.255617 3.761103 1.071505 8 C 1.069101 1.369290 2.131319 2.128276 1.371336 9 H 3.835499 2.880501 3.670541 2.622589 2.907143 10 C 2.823801 3.201194 3.983245 3.546351 2.113970 11 H 3.651295 3.992201 4.883735 4.150057 2.397855 12 H 2.535899 3.541513 4.142996 4.145411 2.524016 13 C 2.811281 2.117345 2.369972 2.563297 3.213562 14 H 2.512621 2.533077 2.510266 3.286884 3.537640 15 H 3.628586 2.392526 2.390807 2.565997 4.007080 16 C 3.068943 2.581851 3.275572 2.746212 2.597352 6 7 8 9 10 6 H 0.000000 7 H 1.823266 0.000000 8 C 2.133349 2.130394 0.000000 9 H 2.677223 3.708305 3.123602 0.000000 10 C 2.566875 2.378445 2.563133 2.088296 0.000000 11 H 2.565262 2.422461 3.284025 2.425509 1.071563 12 H 3.283669 2.499847 2.704716 3.052986 1.076303 13 C 3.586963 3.989262 2.562963 2.086005 2.409639 14 H 4.167619 4.127389 2.696411 3.052501 2.700105 15 H 4.198682 4.892781 3.277656 2.424288 3.376979 16 C 2.784690 3.296199 2.596996 1.068698 1.372169 11 12 13 14 15 11 H 0.000000 12 H 1.824106 0.000000 13 C 3.375729 2.699418 0.000000 14 H 3.761750 2.543910 1.076702 0.000000 15 H 4.254409 3.761612 1.071524 1.824142 0.000000 16 C 2.130620 2.132252 1.370057 2.132371 2.130359 16 16 C 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 1 0 -0.080700 1.196295 -1.462372 2 6 0 1.120832 1.122436 0.237031 3 1 0 2.036689 1.309420 -0.286090 4 1 0 1.179340 1.107444 1.310415 5 6 0 -1.284667 0.947437 0.220279 6 1 0 -1.364663 0.945581 1.294218 7 1 0 -2.207540 1.000333 -0.321598 8 6 0 -0.090229 1.224778 -0.393694 9 1 0 0.110184 -1.282761 1.458055 10 6 0 -1.123611 -1.114245 -0.218349 11 1 0 -2.028080 -1.330335 0.314088 12 1 0 -1.200853 -1.072337 -1.291059 13 6 0 1.279350 -0.935690 -0.234283 14 1 0 1.335227 -0.873609 -1.307740 15 1 0 2.213798 -1.005300 0.285453 16 6 0 0.099425 -1.243836 0.390120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5058615 4.2705902 2.5893377 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.4148826547 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.590178881 A.U. after 12 cycles Convg = 0.4284D-08 -V/T = 2.0006 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 1 -0.005340512 -0.000282622 0.010052477 2 6 -0.002401263 0.016716370 -0.003708888 3 1 -0.001890433 -0.004672627 0.007257662 4 1 -0.000148267 0.000561094 0.001732634 5 6 -0.001888088 0.016454932 -0.006281369 6 1 -0.001280127 0.001815939 0.001154920 7 1 -0.002730277 -0.004780857 0.006390119 8 6 -0.013307224 -0.022145681 0.036749516 9 1 0.004753905 -0.000074942 -0.008846705 10 6 0.001789108 -0.017435064 0.004136553 11 1 0.001316645 0.004518649 -0.006301693 12 1 0.000994706 -0.000832755 -0.002861131 13 6 0.003366354 -0.016428372 0.003706415 14 1 0.002199272 -0.000820149 -0.002342881 15 1 0.002538671 0.004960802 -0.006034338 16 6 0.012027531 0.022445284 -0.034803293 ------------------------------------------------------------------- Cartesian Forces: Max 0.036749516 RMS 0.010848691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006995814 RMS 0.001423451 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 --- -0.03396 0.00266 0.00362 0.00370 0.00719 Eigenvalues --- 0.00743 0.00818 0.00851 0.00906 0.00926 Eigenvalues --- 0.01004 0.01078 0.01086 0.01257 0.01310 Eigenvalues --- 0.01465 0.01600 0.01827 0.02194 0.02848 Eigenvalues --- 0.03252 0.04229 0.04401 0.04741 0.04939 Eigenvalues --- 0.05709 0.05838 0.05957 0.14147 0.18623 Eigenvalues --- 0.18883 0.19302 0.20299 0.23229 0.23956 Eigenvalues --- 0.24726 0.25621 0.27570 0.30280 0.30536 Eigenvalues --- 0.31210 0.31625 Eigenvectors required to have negative eigenvalues: R9 R19 R10 R23 R21 1 -0.28299 0.26336 -0.20508 0.18921 0.18139 R11 D11 D46 D105 D10 1 -0.14684 0.14019 0.13899 0.13789 0.13423 RFO step: Lambda0=2.364351527D-06 Lambda=-1.85529910D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.445 Iteration 1 RMS(Cart)= 0.00995719 RMS(Int)= 0.00020974 Iteration 2 RMS(Cart)= 0.00010283 RMS(Int)= 0.00017377 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02031 -0.00016 0.00000 0.00123 0.00149 2.02179 R2 5.33621 0.00375 0.00000 0.07349 0.07337 5.40959 R3 5.31255 0.00375 0.00000 0.07261 0.07249 5.38504 R4 5.79946 0.00654 0.00000 0.11708 0.11712 5.91659 R5 2.02423 -0.00019 0.00000 0.00140 0.00147 2.02569 R6 2.03161 0.00003 0.00000 -0.00010 -0.00025 2.03136 R7 2.58758 -0.00072 0.00000 0.00441 0.00471 2.59230 R8 5.44336 0.00335 0.00000 0.06285 0.06274 5.50610 R9 4.00120 -0.00078 0.00000 -0.03387 -0.03391 3.96729 R10 4.78682 -0.00240 0.00000 -0.04635 -0.04654 4.74028 R11 4.52122 0.00180 0.00000 0.01611 0.01605 4.53727 R12 4.87899 0.00272 0.00000 0.02816 0.02814 4.90713 R13 4.47860 0.00226 0.00000 0.02305 0.02295 4.50155 R14 5.18959 0.00084 0.00000 0.00293 0.00301 5.19259 R15 2.03508 -0.00002 0.00000 -0.00035 -0.00033 2.03475 R16 2.02485 -0.00017 0.00000 0.00136 0.00143 2.02628 R17 2.59145 -0.00056 0.00000 0.00409 0.00438 2.59583 R18 5.49370 0.00305 0.00000 0.05927 0.05918 5.55288 R19 3.99482 -0.00090 0.00000 -0.03171 -0.03175 3.96308 R20 4.53129 0.00189 0.00000 0.01797 0.01789 4.54917 R21 4.76970 -0.00228 0.00000 -0.04244 -0.04262 4.72708 R22 4.90828 0.00250 0.00000 0.02591 0.02589 4.93417 R23 4.85069 -0.00268 0.00000 -0.05018 -0.05034 4.80036 R24 5.26230 0.00093 0.00000 0.00407 0.00416 5.26646 R25 4.49461 0.00199 0.00000 0.02086 0.02077 4.51539 R26 5.90275 0.00631 0.00000 0.11047 0.11052 6.01327 R27 4.84362 0.00299 0.00000 0.03375 0.03374 4.87736 R28 5.11117 0.00173 0.00000 0.01853 0.01871 5.12988 R29 4.84330 0.00288 0.00000 0.03159 0.03159 4.87489 R30 5.09548 0.00147 0.00000 0.01515 0.01532 5.11080 R31 4.90761 0.00700 0.00000 0.09166 0.09168 4.99929 R32 2.01955 -0.00014 0.00000 0.00132 0.00152 2.02107 R33 2.02496 -0.00019 0.00000 0.00136 0.00142 2.02638 R34 2.03392 0.00004 0.00000 -0.00026 -0.00031 2.03361 R35 2.59302 -0.00048 0.00000 0.00404 0.00427 2.59729 R36 2.03467 0.00001 0.00000 -0.00045 -0.00048 2.03419 R37 2.02489 -0.00018 0.00000 0.00134 0.00138 2.02627 R38 2.58903 -0.00064 0.00000 0.00444 0.00466 2.59369 A1 0.88369 -0.00098 0.00000 -0.01322 -0.01311 0.87058 A2 2.03029 -0.00026 0.00000 -0.00396 -0.00401 2.02628 A3 2.11555 -0.00023 0.00000 -0.00444 -0.00541 2.11014 A4 2.28201 0.00085 0.00000 0.01879 0.01880 2.30081 A5 1.33601 0.00135 0.00000 0.02412 0.02424 1.36025 A6 1.34338 0.00168 0.00000 0.02804 0.02813 1.37151 A7 2.12609 0.00112 0.00000 0.02571 0.02572 2.15181 A8 2.10490 -0.00012 0.00000 -0.00292 -0.00292 2.10198 A9 1.14200 -0.00058 0.00000 -0.00704 -0.00696 1.13504 A10 1.77687 -0.00133 0.00000 -0.01523 -0.01532 1.76155 A11 2.20593 -0.00103 0.00000 -0.01016 -0.01020 2.19572 A12 1.51329 -0.00111 0.00000 -0.01324 -0.01323 1.50007 A13 2.07125 0.00159 0.00000 0.02533 0.02531 2.09657 A14 0.80790 -0.00080 0.00000 -0.00928 -0.00940 0.79850 A15 1.19204 -0.00045 0.00000 -0.00411 -0.00418 1.18786 A16 0.93865 -0.00083 0.00000 -0.00921 -0.00926 0.92938 A17 0.75670 0.00001 0.00000 0.00276 0.00266 0.75936 A18 0.85985 -0.00021 0.00000 0.00125 0.00114 0.86099 A19 0.88208 -0.00070 0.00000 -0.00453 -0.00466 0.87742 A20 2.02687 -0.00030 0.00000 -0.00405 -0.00408 2.02278 A21 2.10776 -0.00015 0.00000 -0.00361 -0.00370 2.10406 A22 1.16987 -0.00045 0.00000 -0.00575 -0.00570 1.16417 A23 1.50707 -0.00091 0.00000 -0.01029 -0.01026 1.49682 A24 2.21207 -0.00084 0.00000 -0.00813 -0.00817 2.20389 A25 2.11038 -0.00027 0.00000 -0.00471 -0.00562 2.10477 A26 2.30021 0.00082 0.00000 0.01669 0.01670 2.31692 A27 1.36908 0.00159 0.00000 0.02541 0.02551 1.39459 A28 1.33388 0.00129 0.00000 0.02266 0.02277 1.35665 A29 2.13375 0.00109 0.00000 0.02366 0.02367 2.15742 A30 2.07107 0.00163 0.00000 0.02532 0.02531 2.09638 A31 0.80045 -0.00073 0.00000 -0.00905 -0.00915 0.79131 A32 0.93150 -0.00077 0.00000 -0.00894 -0.00899 0.92251 A33 1.18653 -0.00041 0.00000 -0.00422 -0.00428 1.18225 A34 0.75769 -0.00001 0.00000 0.00202 0.00192 0.75961 A35 0.87792 -0.00066 0.00000 -0.00452 -0.00464 0.87328 A36 0.85839 -0.00019 0.00000 0.00096 0.00087 0.85926 A37 2.03820 -0.00029 0.00000 -0.00180 -0.00163 2.03657 A38 2.03747 -0.00032 0.00000 -0.00132 -0.00112 2.03635 A39 2.17807 -0.00034 0.00000 0.01035 0.01041 2.18848 A40 1.21257 0.00073 0.00000 0.02418 0.02417 1.23674 A41 1.19792 0.00077 0.00000 0.02461 0.02459 1.22251 A42 2.15197 -0.00039 0.00000 -0.00724 -0.00810 2.14387 A43 1.83057 -0.00193 0.00000 -0.02720 -0.02718 1.80339 A44 2.04039 -0.00205 0.00000 -0.02939 -0.02944 2.01094 A45 1.84119 -0.00206 0.00000 -0.02794 -0.02793 1.81327 A46 2.04299 -0.00213 0.00000 -0.02939 -0.02947 2.01352 A47 0.72686 -0.00100 0.00000 -0.01337 -0.01323 0.71362 A48 1.09420 -0.00117 0.00000 -0.01624 -0.01613 1.07807 A49 0.72596 -0.00102 0.00000 -0.01325 -0.01312 0.71284 A50 1.09540 -0.00117 0.00000 -0.01600 -0.01590 1.07950 A51 0.97875 -0.00100 0.00000 -0.00746 -0.00752 0.97122 A52 1.07715 -0.00081 0.00000 -0.00616 -0.00627 1.07088 A53 1.07485 -0.00082 0.00000 -0.00615 -0.00624 1.06861 A54 0.98083 -0.00059 0.00000 -0.00392 -0.00405 0.97679 A55 0.82686 -0.00085 0.00000 -0.00913 -0.00916 0.81769 A56 0.82842 -0.00085 0.00000 -0.00889 -0.00893 0.81949 A57 0.85966 -0.00086 0.00000 -0.01052 -0.01049 0.84917 A58 0.82514 -0.00086 0.00000 -0.01079 -0.01090 0.81425 A59 1.20004 -0.00047 0.00000 -0.00475 -0.00481 1.19523 A60 0.95419 -0.00093 0.00000 -0.01141 -0.01143 0.94276 A61 2.34011 0.00062 0.00000 0.01284 0.01286 2.35297 A62 1.11026 -0.00021 0.00000 -0.00104 -0.00095 1.10931 A63 0.75152 0.00004 0.00000 0.00314 0.00303 0.75455 A64 0.85777 -0.00018 0.00000 0.00143 0.00132 0.85909 A65 1.35898 0.00125 0.00000 0.02130 0.02136 1.38035 A66 2.15234 -0.00054 0.00000 -0.00223 -0.00226 2.15008 A67 0.88853 -0.00075 0.00000 -0.00590 -0.00603 0.88250 A68 1.38594 0.00156 0.00000 0.02420 0.02429 1.41022 A69 1.45998 -0.00070 0.00000 -0.00627 -0.00621 1.45377 A70 2.10530 0.00141 0.00000 0.02187 0.02181 2.12711 A71 2.16316 0.00099 0.00000 0.02164 0.02160 2.18476 A72 2.02918 -0.00028 0.00000 -0.00455 -0.00464 2.02454 A73 2.10941 -0.00026 0.00000 -0.00428 -0.00506 2.10435 A74 2.10552 -0.00017 0.00000 -0.00366 -0.00382 2.10170 A75 0.82829 -0.00089 0.00000 -0.01050 -0.01062 0.81767 A76 0.96019 -0.00098 0.00000 -0.01145 -0.01148 0.94870 A77 1.09938 -0.00028 0.00000 -0.00173 -0.00164 1.09774 A78 2.32273 0.00050 0.00000 0.01339 0.01343 2.33615 A79 0.89035 -0.00079 0.00000 -0.00570 -0.00584 0.88451 A80 1.47766 -0.00083 0.00000 -0.00767 -0.00761 1.47006 A81 1.36277 0.00148 0.00000 0.02500 0.02510 1.38787 A82 2.09236 0.00147 0.00000 0.02341 0.02335 2.11571 A83 2.15429 0.00085 0.00000 0.02190 0.02189 2.17618 A84 2.02870 -0.00028 0.00000 -0.00388 -0.00397 2.02473 A85 2.10835 -0.00013 0.00000 -0.00383 -0.00398 2.10437 A86 2.11225 -0.00021 0.00000 -0.00409 -0.00491 2.10734 A87 0.73581 -0.00107 0.00000 -0.01374 -0.01361 0.72220 A88 1.09798 -0.00114 0.00000 -0.01505 -0.01497 1.08300 A89 0.73543 -0.00103 0.00000 -0.01343 -0.01331 0.72212 A90 1.09278 -0.00112 0.00000 -0.01491 -0.01482 1.07796 A91 2.25589 -0.00058 0.00000 0.00565 0.00573 2.26162 A92 0.96882 -0.00093 0.00000 -0.00614 -0.00623 0.96258 A93 1.05487 -0.00068 0.00000 -0.00371 -0.00383 1.05105 A94 1.81292 -0.00186 0.00000 -0.02416 -0.02418 1.78874 A95 1.05771 -0.00068 0.00000 -0.00344 -0.00355 1.05416 A96 0.95793 -0.00043 0.00000 -0.00098 -0.00109 0.95684 A97 0.81756 -0.00076 0.00000 -0.00686 -0.00694 0.81062 A98 1.25808 0.00058 0.00000 0.02049 0.02051 1.27858 A99 2.00230 -0.00184 0.00000 -0.02404 -0.02413 1.97818 A100 1.18261 -0.00137 0.00000 -0.02301 -0.02310 1.15952 A101 1.81252 -0.00183 0.00000 -0.02489 -0.02491 1.78762 A102 0.81238 -0.00072 0.00000 -0.00685 -0.00692 0.80546 A103 1.27604 0.00053 0.00000 0.01964 0.01963 1.29567 A104 2.00858 -0.00185 0.00000 -0.02571 -0.02579 1.98279 A105 2.04377 -0.00027 0.00000 -0.00120 -0.00107 2.04270 A106 2.04311 -0.00024 0.00000 -0.00123 -0.00109 2.04201 A107 2.14633 -0.00042 0.00000 -0.00696 -0.00768 2.13866 D1 2.03738 0.00018 0.00000 0.00128 0.00138 2.03876 D2 1.80434 0.00005 0.00000 -0.00120 -0.00117 1.80317 D3 2.62008 0.00027 0.00000 0.00403 0.00400 2.62407 D4 2.61308 0.00085 0.00000 0.01490 0.01503 2.62811 D5 -1.89061 0.00008 0.00000 0.00362 0.00360 -1.88701 D6 -2.00721 -0.00025 0.00000 -0.00277 -0.00290 -2.01011 D7 -2.58892 -0.00032 0.00000 -0.00541 -0.00537 -2.59429 D8 1.89208 -0.00006 0.00000 -0.00399 -0.00400 1.88808 D9 -2.61625 -0.00085 0.00000 -0.01531 -0.01549 -2.63173 D10 0.32058 0.00286 0.00000 0.03293 0.03288 0.35346 D11 3.09817 -0.00040 0.00000 0.00004 0.00018 3.09836 D12 2.08191 0.00233 0.00000 0.04374 0.04368 2.12559 D13 1.70601 0.00275 0.00000 0.04881 0.04853 1.75454 D14 -3.10187 0.00022 0.00000 -0.01562 -0.01560 -3.11747 D15 -0.32428 -0.00304 0.00000 -0.04850 -0.04830 -0.37258 D16 -1.34054 -0.00030 0.00000 -0.00480 -0.00480 -1.34534 D17 -1.71644 0.00011 0.00000 0.00027 0.00005 -1.71639 D18 -1.28113 -0.00018 0.00000 -0.01677 -0.01686 -1.29798 D19 1.49647 -0.00344 0.00000 -0.04965 -0.04955 1.44692 D20 0.48021 -0.00071 0.00000 -0.00595 -0.00606 0.47415 D21 0.10431 -0.00029 0.00000 -0.00088 -0.00121 0.10310 D22 -2.60896 -0.00080 0.00000 -0.01402 -0.01430 -2.62326 D23 1.85097 0.00021 0.00000 0.00143 0.00145 1.85243 D24 -2.01595 -0.00022 0.00000 -0.00257 -0.00269 -2.01863 D25 -1.77699 -0.00009 0.00000 -0.00009 -0.00013 -1.77712 D26 -2.60202 -0.00028 0.00000 -0.00487 -0.00485 -2.60687 D27 2.58257 0.00026 0.00000 0.00302 0.00295 2.58553 D28 1.91846 0.00031 0.00000 0.00450 0.00424 1.92269 D29 -1.58377 -0.00075 0.00000 -0.01341 -0.01359 -1.59736 D30 -2.53381 -0.00009 0.00000 0.00054 0.00034 -2.53347 D31 -2.99231 -0.00015 0.00000 0.00035 0.00014 -2.99217 D32 -2.08067 -0.00081 0.00000 -0.00931 -0.00959 -2.09026 D33 -1.12271 -0.00040 0.00000 -0.00949 -0.00956 -1.13227 D34 -2.07276 0.00026 0.00000 0.00446 0.00437 -2.06839 D35 -2.53125 0.00020 0.00000 0.00427 0.00417 -2.52708 D36 -1.61961 -0.00046 0.00000 -0.00539 -0.00557 -1.62518 D37 -2.13024 -0.00086 0.00000 -0.01504 -0.01507 -2.14530 D38 -3.08028 -0.00020 0.00000 -0.00109 -0.00114 -3.08142 D39 2.74441 -0.00026 0.00000 -0.00128 -0.00134 2.74307 D40 -2.62713 -0.00092 0.00000 -0.01094 -0.01107 -2.63821 D41 3.12787 -0.00004 0.00000 0.01771 0.01765 -3.13767 D42 0.35013 0.00321 0.00000 0.05067 0.05044 0.40057 D43 1.37583 0.00050 0.00000 0.00643 0.00640 1.38223 D44 1.75919 0.00004 0.00000 0.00089 0.00110 1.76029 D45 -0.31836 -0.00286 0.00000 -0.03109 -0.03106 -0.34942 D46 -3.09610 0.00039 0.00000 0.00187 0.00173 -3.09436 D47 -2.07040 -0.00232 0.00000 -0.04237 -0.04230 -2.11271 D48 -1.68704 -0.00278 0.00000 -0.04791 -0.04761 -1.73465 D49 1.31371 0.00008 0.00000 0.01534 0.01539 1.32910 D50 -1.46403 0.00333 0.00000 0.04830 0.04818 -1.41585 D51 -0.43833 0.00062 0.00000 0.00406 0.00415 -0.43419 D52 -0.05497 0.00017 0.00000 -0.00149 -0.00116 -0.05613 D53 -1.85486 -0.00016 0.00000 -0.00016 -0.00013 -1.85499 D54 2.59170 0.00077 0.00000 0.01327 0.01352 2.60522 D55 2.03850 0.00022 0.00000 0.00190 0.00200 2.04050 D56 2.62653 0.00024 0.00000 0.00370 0.00368 2.63020 D57 1.79773 0.00009 0.00000 -0.00033 -0.00029 1.79745 D58 -1.89032 -0.00030 0.00000 -0.00520 -0.00495 -1.89527 D59 1.57200 0.00074 0.00000 0.01348 0.01363 1.58563 D60 2.52263 0.00001 0.00000 -0.00095 -0.00076 2.52188 D61 2.98579 0.00009 0.00000 -0.00088 -0.00074 2.98505 D62 2.04156 0.00082 0.00000 0.01090 0.01116 2.05272 D63 2.16044 0.00082 0.00000 0.01390 0.01391 2.17435 D64 3.11107 0.00010 0.00000 -0.00053 -0.00047 3.11060 D65 -2.70896 0.00017 0.00000 -0.00046 -0.00045 -2.70942 D66 2.63000 0.00090 0.00000 0.01132 0.01144 2.64144 D67 1.14884 0.00043 0.00000 0.00925 0.00932 1.15815 D68 2.09947 -0.00030 0.00000 -0.00517 -0.00507 2.09440 D69 2.56262 -0.00023 0.00000 -0.00510 -0.00505 2.55757 D70 1.61839 0.00051 0.00000 0.00668 0.00684 1.62524 D71 1.97609 0.00052 0.00000 0.00976 0.00966 1.98575 D72 1.62503 0.00045 0.00000 0.00528 0.00547 1.63050 D73 2.62301 0.00097 0.00000 0.01202 0.01215 2.63515 D74 2.03528 0.00096 0.00000 0.01331 0.01355 2.04883 D75 1.18762 0.00026 0.00000 0.00623 0.00629 1.19391 D76 2.18560 0.00078 0.00000 0.01297 0.01296 2.19856 D77 1.59787 0.00077 0.00000 0.01425 0.01437 1.61224 D78 2.11495 -0.00038 0.00000 -0.00703 -0.00692 2.10804 D79 3.11293 0.00013 0.00000 -0.00029 -0.00024 3.11269 D80 2.52520 0.00013 0.00000 0.00100 0.00117 2.52637 D81 2.58045 -0.00035 0.00000 -0.00743 -0.00731 2.57314 D82 -2.70477 0.00017 0.00000 -0.00069 -0.00063 -2.70539 D83 2.99069 0.00016 0.00000 0.00060 0.00078 2.99147 D84 0.93883 -0.00020 0.00000 -0.00780 -0.00766 0.93117 D85 -2.61551 -0.00099 0.00000 -0.01164 -0.01177 -2.62728 D86 -2.06591 -0.00099 0.00000 -0.01174 -0.01202 -2.07793 D87 -2.14996 -0.00082 0.00000 -0.01445 -0.01443 -2.16439 D88 -1.60036 -0.00082 0.00000 -0.01455 -0.01468 -1.61505 D89 -3.07863 -0.00021 0.00000 -0.00102 -0.00107 -3.07969 D90 -2.52903 -0.00021 0.00000 -0.00111 -0.00132 -2.53035 D91 2.73957 -0.00023 0.00000 -0.00039 -0.00045 2.73912 D92 -2.99403 -0.00023 0.00000 -0.00049 -0.00069 -2.99472 D93 -0.91588 0.00008 0.00000 0.00679 0.00664 -0.90924 D94 -3.11898 -0.00004 0.00000 -0.00145 -0.00151 -3.12049 D95 -1.74736 0.00042 0.00000 0.00758 0.00759 -1.73977 D96 1.77613 -0.00041 0.00000 -0.00911 -0.00918 1.76695 D97 -3.13543 0.00005 0.00000 -0.00008 -0.00008 -3.13551 D98 -0.43035 0.00067 0.00000 0.00484 0.00494 -0.42541 D99 -0.05399 0.00031 0.00000 0.00089 0.00109 -0.05290 D100 1.37144 0.00006 0.00000 0.01398 0.01405 1.38549 D101 -1.42549 0.00320 0.00000 0.04545 0.04538 -1.38011 D102 -2.10625 -0.00218 0.00000 -0.03923 -0.03916 -2.14541 D103 -1.72989 -0.00254 0.00000 -0.04317 -0.04301 -1.77290 D104 -0.30445 -0.00278 0.00000 -0.03009 -0.03005 -0.33451 D105 -3.10139 0.00035 0.00000 0.00138 0.00128 -3.10011 D106 1.34308 0.00061 0.00000 0.00947 0.00944 1.35252 D107 1.71944 0.00025 0.00000 0.00553 0.00559 1.72503 D108 -3.13831 0.00000 0.00000 0.01861 0.01855 -3.11976 D109 0.34795 0.00314 0.00000 0.05008 0.04988 0.39782 D110 -0.39468 -0.00032 0.00000 -0.00516 -0.00535 -0.40003 D111 0.47244 -0.00073 0.00000 -0.00640 -0.00648 0.46595 D112 0.10534 -0.00040 0.00000 -0.00291 -0.00314 0.10220 D113 -1.34410 -0.00008 0.00000 -0.01412 -0.01419 -1.35829 D114 1.45295 -0.00322 0.00000 -0.04557 -0.04550 1.40745 D115 -2.18491 -0.00017 0.00000 -0.00919 -0.00923 -2.19414 D116 -1.31780 -0.00058 0.00000 -0.01043 -0.01037 -1.32816 D117 -1.68490 -0.00025 0.00000 -0.00694 -0.00702 -1.69192 D118 -3.13433 0.00007 0.00000 -0.01815 -0.01807 3.13078 D119 -0.33728 -0.00307 0.00000 -0.04960 -0.04939 -0.38667 D120 1.24379 0.00245 0.00000 0.04033 0.04021 1.28400 D121 2.11091 0.00203 0.00000 0.03909 0.03907 2.14998 D122 1.74381 0.00237 0.00000 0.04259 0.04242 1.78623 D123 0.29438 0.00268 0.00000 0.03137 0.03136 0.32574 D124 3.09143 -0.00046 0.00000 -0.00007 0.00005 3.09148 Item Value Threshold Converged? Maximum Force 0.006996 0.000450 NO RMS Force 0.001423 0.000300 NO Maximum Displacement 0.071002 0.001800 NO RMS Displacement 0.009969 0.001200 NO Predicted change in Energy=-7.685741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.309082 0.122470 1.118981 2 6 0 1.506406 -0.873941 0.882552 3 1 0 2.028831 -0.291475 1.615276 4 1 0 2.029239 -1.731647 0.499801 5 6 0 -0.555873 -1.455961 -0.222185 6 1 0 -0.157109 -2.360930 -0.648090 7 1 0 -1.612646 -1.312199 -0.333122 8 6 0 0.146743 -0.766379 0.735798 9 1 0 1.720298 -0.989217 -2.021000 10 6 0 -0.131536 -0.063723 -1.732064 11 1 0 -0.635224 -0.637776 -2.484807 12 1 0 -0.673929 0.778869 -1.339735 13 6 0 1.914245 0.541188 -0.613631 14 1 0 1.482594 1.411783 -0.150507 15 1 0 2.974540 0.426438 -0.502543 16 6 0 1.233784 -0.138422 -1.592877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.084402 0.000000 3 H 2.425593 1.071951 0.000000 4 H 3.047767 1.074948 1.821642 0.000000 5 C 2.085923 2.410847 3.378311 2.698160 0.000000 6 H 3.051706 2.705787 3.766139 2.548287 1.076743 7 H 2.422015 3.376154 4.254232 3.759391 1.072261 8 C 1.069887 1.371784 2.131026 2.128669 1.373653 9 H 3.900476 2.913701 3.715446 2.645956 2.938459 10 C 2.862629 3.189909 3.990456 3.525924 2.097171 11 H 3.697517 3.997682 4.901816 4.147747 2.407319 12 H 2.570848 3.524798 4.145195 4.122342 2.501465 13 C 2.849641 2.099401 2.382118 2.533522 3.200519 14 H 2.546376 2.508448 2.513454 3.256205 3.519153 15 H 3.674767 2.401018 2.427946 2.560394 4.010716 16 C 3.130922 2.596740 3.308742 2.747802 2.611050 6 7 8 9 10 6 H 0.000000 7 H 1.821435 0.000000 8 C 2.133088 2.129779 0.000000 9 H 2.700211 3.749902 3.182085 0.000000 10 C 2.540239 2.389439 2.580989 2.090290 0.000000 11 H 2.563471 2.457631 3.316671 2.426337 1.072316 12 H 3.256350 2.503403 2.714614 3.053289 1.076138 13 C 3.565668 3.994082 2.579681 2.088167 2.408740 14 H 4.143618 4.127219 2.704519 3.052875 2.698861 15 H 4.194977 4.908547 3.309492 2.425472 3.376342 16 C 2.786889 3.326695 2.645509 1.069504 1.374428 11 12 13 14 15 11 H 0.000000 12 H 1.821969 0.000000 13 C 3.375063 2.698585 0.000000 14 H 3.759627 2.542721 1.076449 0.000000 15 H 4.253506 3.759843 1.072256 1.822289 0.000000 16 C 2.130278 2.131871 1.372523 2.132011 2.130288 16 16 C 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 1 0 -0.099415 1.266777 -1.446871 2 6 0 1.109731 1.123083 0.244888 3 1 0 2.020278 1.355063 -0.271029 4 1 0 1.171078 1.082241 1.317306 5 6 0 -1.292719 0.922674 0.229045 6 1 0 -1.370310 0.895414 1.302642 7 1 0 -2.218958 0.999857 -0.305622 8 6 0 -0.105775 1.255417 -0.377063 9 1 0 0.128381 -1.346520 1.439736 10 6 0 -1.112375 -1.116426 -0.226666 11 1 0 -2.011948 -1.373682 0.297212 12 1 0 -1.191419 -1.055868 -1.298187 13 6 0 1.287575 -0.911382 -0.241742 14 1 0 1.341091 -0.828750 -1.313679 15 1 0 2.225280 -1.002899 0.270183 16 6 0 0.114553 -1.271971 0.372924 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5161886 4.2392133 2.5760650 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.0747074971 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.597834702 A.U. after 12 cycles Convg = 0.3314D-08 -V/T = 2.0008 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 1 -0.005211612 -0.000930402 0.010131861 2 6 -0.001723127 0.015334596 -0.003417242 3 1 -0.001431354 -0.004151010 0.005893239 4 1 -0.000191871 0.000336935 0.001768768 5 6 -0.002004476 0.014701114 -0.005802117 6 1 -0.001182867 0.001675160 0.001076849 7 1 -0.002125037 -0.004239722 0.005143827 8 6 -0.010268340 -0.017042191 0.028246616 9 1 0.004593991 0.000567741 -0.008876506 10 6 0.001226855 -0.015632496 0.003646439 11 1 0.000935152 0.003933956 -0.005060495 12 1 0.000913307 -0.000729043 -0.002619451 13 6 0.003222801 -0.014657285 0.003748210 14 1 0.002043090 -0.000657093 -0.002187773 15 1 0.001984184 0.004376736 -0.004912989 16 6 0.009219304 0.017113004 -0.026779238 ------------------------------------------------------------------- Cartesian Forces: Max 0.028246616 RMS 0.008827145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005678117 RMS 0.001185147 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 --- -0.03383 0.00265 0.00363 0.00416 0.00709 Eigenvalues --- 0.00739 0.00814 0.00861 0.00902 0.00924 Eigenvalues --- 0.01001 0.01080 0.01087 0.01253 0.01306 Eigenvalues --- 0.01463 0.01596 0.01812 0.02173 0.02841 Eigenvalues --- 0.03220 0.04213 0.04385 0.04714 0.04900 Eigenvalues --- 0.05654 0.05787 0.05917 0.14065 0.18533 Eigenvalues --- 0.18826 0.19231 0.20201 0.23091 0.23893 Eigenvalues --- 0.24630 0.25539 0.27508 0.30161 0.30454 Eigenvalues --- 0.31120 0.31514 Eigenvectors required to have negative eigenvalues: R9 R19 R10 R23 R21 1 -0.28406 0.26504 -0.20483 0.18964 0.18196 R11 D11 D46 D105 D10 1 -0.14732 0.13888 0.13768 0.13668 0.13230 RFO step: Lambda0=1.579769938D-06 Lambda=-1.52234813D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.01005949 RMS(Int)= 0.00020627 Iteration 2 RMS(Cart)= 0.00010073 RMS(Int)= 0.00017032 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02179 -0.00011 0.00000 0.00141 0.00177 2.02357 R2 5.40959 0.00341 0.00000 0.07786 0.07774 5.48732 R3 5.38504 0.00341 0.00000 0.07715 0.07701 5.46205 R4 5.91659 0.00568 0.00000 0.11910 0.11913 6.03571 R5 2.02569 -0.00011 0.00000 0.00142 0.00150 2.02720 R6 2.03136 0.00004 0.00000 -0.00014 -0.00028 2.03107 R7 2.59230 -0.00032 0.00000 0.00511 0.00537 2.59767 R8 5.50610 0.00302 0.00000 0.06595 0.06583 5.57193 R9 3.96729 -0.00097 0.00000 -0.03612 -0.03615 3.93115 R10 4.74028 -0.00214 0.00000 -0.04634 -0.04650 4.69378 R11 4.53727 0.00134 0.00000 0.01377 0.01370 4.55097 R12 4.90713 0.00205 0.00000 0.02360 0.02357 4.93070 R13 4.50155 0.00170 0.00000 0.02015 0.02003 4.52158 R14 5.19259 0.00060 0.00000 0.00144 0.00153 5.19413 R15 2.03475 -0.00005 0.00000 -0.00048 -0.00046 2.03429 R16 2.02628 -0.00010 0.00000 0.00138 0.00145 2.02773 R17 2.59583 -0.00020 0.00000 0.00472 0.00499 2.60081 R18 5.55288 0.00277 0.00000 0.06247 0.06236 5.61524 R19 3.96308 -0.00105 0.00000 -0.03390 -0.03393 3.92915 R20 4.54917 0.00139 0.00000 0.01479 0.01470 4.56387 R21 4.72708 -0.00203 0.00000 -0.04296 -0.04311 4.68398 R22 4.93417 0.00188 0.00000 0.02146 0.02143 4.95560 R23 4.80036 -0.00241 0.00000 -0.05145 -0.05158 4.74878 R24 5.26646 0.00063 0.00000 0.00052 0.00061 5.26707 R25 4.51539 0.00149 0.00000 0.01816 0.01806 4.53344 R26 6.01327 0.00543 0.00000 0.11110 0.11114 6.12441 R27 4.87736 0.00230 0.00000 0.02947 0.02945 4.90682 R28 5.12988 0.00137 0.00000 0.01633 0.01650 5.14638 R29 4.87489 0.00221 0.00000 0.02744 0.02743 4.90232 R30 5.11080 0.00117 0.00000 0.01372 0.01389 5.12469 R31 4.99929 0.00549 0.00000 0.08372 0.08375 5.08303 R32 2.02107 -0.00006 0.00000 0.00154 0.00181 2.02288 R33 2.02638 -0.00010 0.00000 0.00137 0.00144 2.02782 R34 2.03361 0.00001 0.00000 -0.00035 -0.00040 2.03320 R35 2.59729 -0.00013 0.00000 0.00462 0.00482 2.60212 R36 2.03419 -0.00001 0.00000 -0.00056 -0.00059 2.03360 R37 2.02627 -0.00010 0.00000 0.00138 0.00143 2.02770 R38 2.59369 -0.00025 0.00000 0.00510 0.00530 2.59899 A1 0.87058 -0.00075 0.00000 -0.01351 -0.01338 0.85720 A2 2.02628 -0.00025 0.00000 -0.00476 -0.00483 2.02146 A3 2.11014 -0.00024 0.00000 -0.00497 -0.00591 2.10423 A4 2.30081 0.00079 0.00000 0.01784 0.01785 2.31866 A5 1.36025 0.00121 0.00000 0.02449 0.02460 1.38485 A6 1.37151 0.00143 0.00000 0.02713 0.02723 1.39875 A7 2.15181 0.00108 0.00000 0.02602 0.02602 2.17783 A8 2.10198 -0.00015 0.00000 -0.00367 -0.00369 2.09829 A9 1.13504 -0.00042 0.00000 -0.00521 -0.00511 1.12993 A10 1.76155 -0.00102 0.00000 -0.01360 -0.01368 1.74787 A11 2.19572 -0.00076 0.00000 -0.00856 -0.00859 2.18713 A12 1.50007 -0.00083 0.00000 -0.01130 -0.01128 1.48879 A13 2.09657 0.00133 0.00000 0.02441 0.02438 2.12095 A14 0.79850 -0.00064 0.00000 -0.00984 -0.00996 0.78854 A15 1.18786 -0.00036 0.00000 -0.00475 -0.00483 1.18302 A16 0.92938 -0.00063 0.00000 -0.00919 -0.00925 0.92013 A17 0.75936 0.00002 0.00000 0.00251 0.00241 0.76176 A18 0.86099 -0.00013 0.00000 0.00138 0.00127 0.86226 A19 0.87742 -0.00048 0.00000 -0.00376 -0.00389 0.87353 A20 2.02278 -0.00026 0.00000 -0.00471 -0.00474 2.01805 A21 2.10406 -0.00020 0.00000 -0.00437 -0.00446 2.09960 A22 1.16417 -0.00034 0.00000 -0.00502 -0.00495 1.15922 A23 1.49682 -0.00067 0.00000 -0.00936 -0.00933 1.48749 A24 2.20389 -0.00062 0.00000 -0.00756 -0.00759 2.19630 A25 2.10477 -0.00026 0.00000 -0.00501 -0.00590 2.09887 A26 2.31692 0.00076 0.00000 0.01574 0.01576 2.33267 A27 1.39459 0.00134 0.00000 0.02444 0.02454 1.41913 A28 1.35665 0.00116 0.00000 0.02307 0.02316 1.37981 A29 2.15742 0.00105 0.00000 0.02404 0.02404 2.18146 A30 2.09638 0.00136 0.00000 0.02444 0.02443 2.12081 A31 0.79131 -0.00059 0.00000 -0.00959 -0.00969 0.78162 A32 0.92251 -0.00059 0.00000 -0.00886 -0.00891 0.91360 A33 1.18225 -0.00032 0.00000 -0.00478 -0.00485 1.17740 A34 0.75961 0.00001 0.00000 0.00190 0.00181 0.76141 A35 0.87328 -0.00044 0.00000 -0.00366 -0.00377 0.86951 A36 0.85926 -0.00010 0.00000 0.00117 0.00108 0.86034 A37 2.03657 -0.00021 0.00000 -0.00050 -0.00025 2.03631 A38 2.03635 -0.00022 0.00000 -0.00004 0.00023 2.03657 A39 2.18848 0.00001 0.00000 0.01567 0.01573 2.20421 A40 1.23674 0.00085 0.00000 0.02858 0.02860 1.26534 A41 1.22251 0.00088 0.00000 0.02909 0.02910 1.25161 A42 2.14387 -0.00037 0.00000 -0.00792 -0.00870 2.13517 A43 1.80339 -0.00152 0.00000 -0.02550 -0.02549 1.77791 A44 2.01094 -0.00165 0.00000 -0.02798 -0.02803 1.98291 A45 1.81327 -0.00162 0.00000 -0.02619 -0.02618 1.78709 A46 2.01352 -0.00172 0.00000 -0.02804 -0.02811 1.98541 A47 0.71362 -0.00078 0.00000 -0.01289 -0.01277 0.70086 A48 1.07807 -0.00093 0.00000 -0.01581 -0.01571 1.06236 A49 0.71284 -0.00079 0.00000 -0.01279 -0.01267 0.70017 A50 1.07950 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0.00000 -0.00010 0.00008 2.04278 A106 2.04201 -0.00016 0.00000 -0.00015 0.00006 2.04207 A107 2.13866 -0.00038 0.00000 -0.00745 -0.00810 2.13056 D1 2.03876 0.00016 0.00000 0.00168 0.00181 2.04057 D2 1.80317 0.00003 0.00000 -0.00114 -0.00111 1.80206 D3 2.62407 0.00023 0.00000 0.00442 0.00441 2.62849 D4 2.62811 0.00078 0.00000 0.01582 0.01591 2.64403 D5 -1.88701 0.00013 0.00000 0.00486 0.00484 -1.88217 D6 -2.01011 -0.00023 0.00000 -0.00322 -0.00337 -2.01349 D7 -2.59429 -0.00028 0.00000 -0.00582 -0.00581 -2.60010 D8 1.88808 -0.00013 0.00000 -0.00542 -0.00542 1.88267 D9 -2.63173 -0.00079 0.00000 -0.01635 -0.01648 -2.64822 D10 0.35346 0.00214 0.00000 0.02542 0.02537 0.37883 D11 3.09836 -0.00022 0.00000 0.00135 0.00149 3.09985 D12 2.12559 0.00207 0.00000 0.04307 0.04299 2.16858 D13 1.75454 0.00235 0.00000 0.04710 0.04684 1.80138 D14 -3.11747 -0.00020 0.00000 -0.02326 -0.02322 -3.14070 D15 -0.37258 -0.00256 0.00000 -0.04732 -0.04710 -0.41968 D16 -1.34534 -0.00028 0.00000 -0.00561 -0.00560 -1.35094 D17 -1.71639 0.00001 0.00000 -0.00158 -0.00175 -1.71814 D18 -1.29798 -0.00046 0.00000 -0.02320 -0.02329 -1.32127 D19 1.44692 -0.00282 0.00000 -0.04726 -0.04717 1.39975 D20 0.47415 -0.00053 0.00000 -0.00555 -0.00567 0.46848 D21 0.10310 -0.00025 0.00000 -0.00152 -0.00182 0.10129 D22 -2.62326 -0.00075 0.00000 -0.01546 -0.01571 -2.63897 D23 1.85243 0.00013 0.00000 -0.00005 -0.00002 1.85240 D24 -2.01863 -0.00020 0.00000 -0.00298 -0.00311 -2.02174 D25 -1.77712 -0.00007 0.00000 -0.00029 -0.00033 -1.77744 D26 -2.60687 -0.00025 0.00000 -0.00523 -0.00523 -2.61210 D27 2.58553 0.00017 0.00000 0.00257 0.00248 2.58800 D28 1.92269 0.00018 0.00000 0.00396 0.00364 1.92634 D29 -1.59736 -0.00073 0.00000 -0.01568 -0.01588 -1.61324 D30 -2.53347 -0.00010 0.00000 -0.00073 -0.00092 -2.53439 D31 -2.99217 -0.00013 0.00000 -0.00097 -0.00117 -2.99334 D32 -2.09026 -0.00071 0.00000 -0.01041 -0.01068 -2.10094 D33 -1.13227 -0.00044 0.00000 -0.01099 -0.01108 -1.14335 D34 -2.06839 0.00019 0.00000 0.00397 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-0.05675 D53 -1.85499 -0.00007 0.00000 0.00088 0.00090 -1.85409 D54 2.60522 0.00073 0.00000 0.01485 0.01507 2.62030 D55 2.04050 0.00019 0.00000 0.00225 0.00238 2.04287 D56 2.63020 0.00020 0.00000 0.00409 0.00409 2.63429 D57 1.79745 0.00006 0.00000 -0.00022 -0.00018 1.79727 D58 -1.89527 -0.00019 0.00000 -0.00472 -0.00443 -1.89970 D59 1.58563 0.00072 0.00000 0.01579 0.01597 1.60160 D60 2.52188 0.00004 0.00000 0.00044 0.00062 2.52250 D61 2.98505 0.00008 0.00000 0.00048 0.00062 2.98567 D62 2.05272 0.00072 0.00000 0.01208 0.01232 2.06504 D63 2.17435 0.00073 0.00000 0.01450 0.01454 2.18889 D64 3.11060 0.00005 0.00000 -0.00086 -0.00081 3.10978 D65 -2.70942 0.00008 0.00000 -0.00082 -0.00081 -2.71023 D66 2.64144 0.00073 0.00000 0.01078 0.01089 2.65233 D67 1.15815 0.00045 0.00000 0.01057 0.01065 1.16880 D68 2.09440 -0.00023 0.00000 -0.00479 -0.00470 2.08970 D69 2.55757 -0.00019 0.00000 -0.00475 -0.00470 2.55287 D70 1.62524 0.00045 0.00000 0.00685 0.00700 1.63224 D71 1.98575 0.00044 0.00000 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D90 -2.53035 -0.00020 0.00000 -0.00210 -0.00229 -2.53264 D91 2.73912 -0.00014 0.00000 -0.00015 -0.00021 2.73892 D92 -2.99472 -0.00019 0.00000 -0.00153 -0.00173 -2.99645 D93 -0.90924 0.00013 0.00000 0.00674 0.00661 -0.90263 D94 -3.12049 -0.00004 0.00000 -0.00151 -0.00158 -3.12207 D95 -1.73977 0.00040 0.00000 0.00735 0.00736 -1.73241 D96 1.76695 -0.00041 0.00000 -0.00887 -0.00893 1.75803 D97 -3.13551 0.00004 0.00000 0.00000 0.00001 -3.13550 D98 -0.42541 0.00048 0.00000 0.00408 0.00418 -0.42123 D99 -0.05290 0.00024 0.00000 0.00094 0.00113 -0.05177 D100 1.38549 0.00032 0.00000 0.01947 0.01953 1.40503 D101 -1.38011 0.00259 0.00000 0.04264 0.04258 -1.33753 D102 -2.14541 -0.00191 0.00000 -0.03837 -0.03830 -2.18371 D103 -1.77290 -0.00216 0.00000 -0.04150 -0.04135 -1.81425 D104 -0.33451 -0.00208 0.00000 -0.02298 -0.02295 -0.35745 D105 -3.10011 0.00019 0.00000 0.00020 0.00010 -3.10001 D106 1.35252 0.00051 0.00000 0.00918 0.00913 1.36165 D107 1.72503 0.00027 0.00000 0.00604 0.00608 1.73111 D108 -3.11976 0.00035 0.00000 0.02457 0.02448 -3.09528 D109 0.39782 0.00262 0.00000 0.04774 0.04753 0.44535 D110 -0.40003 -0.00029 0.00000 -0.00506 -0.00524 -0.40527 D111 0.46595 -0.00055 0.00000 -0.00569 -0.00578 0.46017 D112 0.10220 -0.00032 0.00000 -0.00306 -0.00328 0.09892 D113 -1.35829 -0.00034 0.00000 -0.01971 -0.01978 -1.37807 D114 1.40745 -0.00262 0.00000 -0.04287 -0.04281 1.36464 D115 -2.19414 -0.00025 0.00000 -0.00987 -0.00989 -2.20403 D116 -1.32816 -0.00051 0.00000 -0.01050 -0.01043 -1.33859 D117 -1.69192 -0.00028 0.00000 -0.00787 -0.00792 -1.69984 D118 3.13078 -0.00030 0.00000 -0.02452 -0.02443 3.10635 D119 -0.38667 -0.00258 0.00000 -0.04768 -0.04746 -0.43413 D120 1.28400 0.00208 0.00000 0.03940 0.03927 1.32328 D121 2.14998 0.00182 0.00000 0.03877 0.03874 2.18872 D122 1.78623 0.00205 0.00000 0.04140 0.04124 1.82747 D123 0.32574 0.00203 0.00000 0.02475 0.02474 0.35048 D124 3.09148 -0.00025 0.00000 0.00159 0.00171 3.09319 Item Value Threshold Converged? Maximum Force 0.005678 0.000450 NO RMS Force 0.001185 0.000300 NO Maximum Displacement 0.075842 0.001800 NO RMS Displacement 0.010071 0.001200 NO Predicted change in Energy=-6.346908D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.326696 0.107716 1.159115 2 6 0 1.502473 -0.859250 0.881825 3 1 0 2.019664 -0.293447 1.632269 4 1 0 2.026126 -1.715469 0.497290 5 6 0 -0.558518 -1.441599 -0.223098 6 1 0 -0.158705 -2.345345 -0.649999 7 1 0 -1.619701 -1.313669 -0.317541 8 6 0 0.136475 -0.769887 0.756681 9 1 0 1.734490 -0.977743 -2.055179 10 6 0 -0.127553 -0.077429 -1.731891 11 1 0 -0.627886 -0.636595 -2.499026 12 1 0 -0.668393 0.767203 -1.342402 13 6 0 1.917756 0.526206 -0.613364 14 1 0 1.487023 1.398531 -0.153382 15 1 0 2.981816 0.426370 -0.517632 16 6 0 1.242909 -0.136513 -1.611820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.087528 0.000000 3 H 2.426976 1.072747 0.000000 4 H 3.049227 1.074797 1.819441 0.000000 5 C 2.089170 2.409911 3.377523 2.697100 0.000000 6 H 3.052642 2.704528 3.763552 2.546861 1.076500 7 H 2.423367 3.375344 4.252950 3.757319 1.073031 8 C 1.070826 1.374627 2.130740 2.128894 1.376291 9 H 3.969685 2.948536 3.761231 2.672900 2.971460 10 C 2.903765 3.178009 3.996846 3.505818 2.079218 11 H 3.745225 4.002269 4.918828 4.145560 2.415097 12 H 2.609457 3.507876 4.147203 4.099825 2.478653 13 C 2.890394 2.080273 2.392715 2.504078 3.186925 14 H 2.584265 2.483841 2.516952 3.226609 3.500776 15 H 3.722804 2.408267 2.462914 2.555560 4.013729 16 C 3.193961 2.609212 3.339474 2.748614 2.622392 6 7 8 9 10 6 H 0.000000 7 H 1.819174 0.000000 8 C 2.132591 2.129273 0.000000 9 H 2.725629 3.792470 3.240898 0.000000 10 C 2.512946 2.398995 2.596575 2.093391 0.000000 11 H 2.561027 2.490182 3.346886 2.427799 1.073078 12 H 3.229111 2.507061 2.723345 3.053971 1.075925 13 C 3.543844 3.998280 2.594194 2.091478 2.408062 14 H 4.119666 4.127312 2.711869 3.053646 2.697592 15 H 4.190799 4.923589 3.339292 2.427222 3.375858 16 C 2.787213 3.354906 2.689825 1.070462 1.376980 11 12 13 14 15 11 H 0.000000 12 H 1.819360 0.000000 13 C 3.374628 2.697729 0.000000 14 H 3.757210 2.541291 1.076135 0.000000 15 H 4.252737 3.757717 1.073013 1.819941 0.000000 16 C 2.130045 2.131283 1.375328 2.131430 2.130231 16 16 C 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 1 0 -0.131414 1.338208 -1.429570 2 6 0 1.089188 1.132555 0.251385 3 1 0 1.991178 1.416100 -0.255370 4 1 0 1.154022 1.069233 1.322355 5 6 0 -1.308054 0.886222 0.236520 6 1 0 -1.381969 0.834543 1.309235 7 1 0 -2.239077 0.978604 -0.288891 8 6 0 -0.132762 1.282173 -0.360213 9 1 0 0.160200 -1.410117 1.420003 10 6 0 -1.091731 -1.127516 -0.233809 11 1 0 -1.983182 -1.432184 0.279989 12 1 0 -1.173239 -1.050950 -1.303906 13 6 0 1.303068 -0.875523 -0.248032 14 1 0 1.352911 -0.774328 -1.318238 15 1 0 2.245372 -0.980022 0.254463 16 6 0 0.141159 -1.296092 0.355802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5277650 4.2131288 2.5641764 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.7865278196 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.604148683 A.U. after 12 cycles Convg = 0.2960D-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 1 -0.004834491 -0.001539667 0.009728029 2 6 -0.001306575 0.013525153 -0.002813378 3 1 -0.001012303 -0.003555891 0.004590939 4 1 -0.000205239 0.000129629 0.001729999 5 6 -0.002049216 0.012681314 -0.004869388 6 1 -0.001061962 0.001486864 0.000959773 7 1 -0.001575219 -0.003639326 0.003955946 8 6 -0.007677081 -0.012626561 0.020919825 9 1 0.004218184 0.001134514 -0.008468245 10 6 0.000935009 -0.013451383 0.002896017 11 1 0.000609303 0.003295863 -0.003893623 12 1 0.000796747 -0.000609872 -0.002327705 13 6 0.003034924 -0.012606363 0.003305131 14 1 0.001846302 -0.000476333 -0.001961641 15 1 0.001469908 0.003728266 -0.003834425 16 6 0.006811712 0.012523792 -0.019917255 ------------------------------------------------------------------- Cartesian Forces: Max 0.020919825 RMS 0.007015088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004789304 RMS 0.000970049 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03368 0.00264 0.00363 0.00457 0.00699 Eigenvalues --- 0.00735 0.00810 0.00870 0.00899 0.00923 Eigenvalues --- 0.00997 0.01075 0.01102 0.01249 0.01301 Eigenvalues --- 0.01460 0.01592 0.01796 0.02150 0.02836 Eigenvalues --- 0.03185 0.04196 0.04369 0.04687 0.04859 Eigenvalues --- 0.05594 0.05740 0.05881 0.13982 0.18427 Eigenvalues --- 0.18759 0.19152 0.20101 0.22951 0.23830 Eigenvalues --- 0.24532 0.25454 0.27447 0.30031 0.30360 Eigenvalues --- 0.31015 0.31396 Eigenvectors required to have negative eigenvalues: R9 R19 R10 R23 R21 1 -0.28522 0.26651 -0.20474 0.18986 0.18236 R11 D11 D46 D105 R17 1 -0.14777 0.13737 0.13620 0.13534 -0.13352 RFO step: Lambda0=7.916545058D-07 Lambda=-1.21012570D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.01015033 RMS(Int)= 0.00019921 Iteration 2 RMS(Cart)= 0.00009737 RMS(Int)= 0.00016361 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02357 -0.00011 0.00000 0.00151 0.00200 2.02556 R2 5.48732 0.00301 0.00000 0.08257 0.08242 5.56974 R3 5.46205 0.00301 0.00000 0.08222 0.08205 5.54410 R4 6.03571 0.00479 0.00000 0.12073 0.12074 6.15645 R5 2.02720 -0.00008 0.00000 0.00137 0.00145 2.02865 R6 2.03107 0.00006 0.00000 -0.00014 -0.00027 2.03081 R7 2.59767 -0.00007 0.00000 0.00543 0.00566 2.60333 R8 5.57193 0.00264 0.00000 0.06948 0.06934 5.64126 R9 3.93115 -0.00101 0.00000 -0.03614 -0.03614 3.89500 R10 4.69378 -0.00182 0.00000 -0.04460 -0.04472 4.64906 R11 4.55097 0.00097 0.00000 0.01219 0.01211 4.56308 R12 4.93070 0.00151 0.00000 0.02013 0.02010 4.95079 R13 4.52158 0.00125 0.00000 0.01795 0.01782 4.53939 R14 5.19413 0.00044 0.00000 0.00132 0.00143 5.19556 R15 2.03429 -0.00007 0.00000 -0.00059 -0.00057 2.03372 R16 2.02773 -0.00006 0.00000 0.00132 0.00140 2.02913 R17 2.60081 0.00000 0.00000 0.00502 0.00526 2.60607 R18 5.61524 0.00244 0.00000 0.06592 0.06580 5.68104 R19 3.92915 -0.00106 0.00000 -0.03424 -0.03424 3.89491 R20 4.56387 0.00098 0.00000 0.01221 0.01212 4.57599 R21 4.68398 -0.00174 0.00000 -0.04204 -0.04215 4.64183 R22 4.95560 0.00137 0.00000 0.01791 0.01789 4.97349 R23 4.74878 -0.00209 0.00000 -0.05128 -0.05137 4.69741 R24 5.26707 0.00039 0.00000 -0.00224 -0.00214 5.26493 R25 4.53344 0.00108 0.00000 0.01602 0.01591 4.54935 R26 6.12441 0.00454 0.00000 0.11119 0.11122 6.23563 R27 4.90682 0.00172 0.00000 0.02602 0.02600 4.93281 R28 5.14638 0.00106 0.00000 0.01489 0.01504 5.16142 R29 4.90232 0.00166 0.00000 0.02428 0.02426 4.92658 R30 5.12469 0.00093 0.00000 0.01322 0.01338 5.13807 R31 5.08303 0.00420 0.00000 0.07594 0.07597 5.15901 R32 2.02288 -0.00006 0.00000 0.00166 0.00201 2.02489 R33 2.02782 -0.00006 0.00000 0.00131 0.00138 2.02920 R34 2.03320 -0.00001 0.00000 -0.00043 -0.00047 2.03273 R35 2.60212 0.00007 0.00000 0.00489 0.00506 2.60718 R36 2.03360 -0.00002 0.00000 -0.00062 -0.00065 2.03295 R37 2.02770 -0.00007 0.00000 0.00134 0.00139 2.02909 R38 2.59899 -0.00001 0.00000 0.00540 0.00558 2.60457 A1 0.85720 -0.00058 0.00000 -0.01384 -0.01368 0.84352 A2 2.02146 -0.00024 0.00000 -0.00561 -0.00570 2.01575 A3 2.10423 -0.00022 0.00000 -0.00512 -0.00601 2.09822 A4 2.31866 0.00069 0.00000 0.01611 0.01613 2.33480 A5 1.38485 0.00105 0.00000 0.02425 0.02435 1.40920 A6 1.39875 0.00117 0.00000 0.02564 0.02574 1.42448 A7 2.17783 0.00098 0.00000 0.02547 0.02547 2.20330 A8 2.09829 -0.00018 0.00000 -0.00442 -0.00445 2.09384 A9 1.12993 -0.00027 0.00000 -0.00307 -0.00295 1.12697 A10 1.74787 -0.00076 0.00000 -0.01195 -0.01202 1.73585 A11 2.18713 -0.00054 0.00000 -0.00709 -0.00711 2.18002 A12 1.48879 -0.00059 0.00000 -0.00931 -0.00929 1.47950 A13 2.12095 0.00107 0.00000 0.02304 0.02300 2.14395 A14 0.78854 -0.00052 0.00000 -0.01063 -0.01074 0.77780 A15 1.18302 -0.00030 0.00000 -0.00575 -0.00584 1.17719 A16 0.92013 -0.00048 0.00000 -0.00936 -0.00941 0.91072 A17 0.76176 0.00002 0.00000 0.00203 0.00194 0.76370 A18 0.86226 -0.00007 0.00000 0.00126 0.00116 0.86343 A19 0.87353 -0.00032 0.00000 -0.00319 -0.00332 0.87020 A20 2.01805 -0.00023 0.00000 -0.00536 -0.00537 2.01267 A21 2.09960 -0.00023 0.00000 -0.00500 -0.00507 2.09453 A22 1.15922 -0.00024 0.00000 -0.00419 -0.00411 1.15511 A23 1.48749 -0.00048 0.00000 -0.00861 -0.00858 1.47890 A24 2.19630 -0.00045 0.00000 -0.00729 -0.00732 2.18899 A25 2.09887 -0.00024 0.00000 -0.00496 -0.00580 2.09307 A26 2.33267 0.00065 0.00000 0.01413 0.01415 2.34682 A27 1.41913 0.00109 0.00000 0.02297 0.02306 1.44219 A28 1.37981 0.00101 0.00000 0.02297 0.02306 1.40286 A29 2.18146 0.00095 0.00000 0.02369 0.02369 2.20515 A30 2.12081 0.00110 0.00000 0.02322 0.02319 2.14400 A31 0.78162 -0.00048 0.00000 -0.01032 -0.01042 0.77119 A32 0.91360 -0.00045 0.00000 -0.00893 -0.00897 0.90463 A33 1.17740 -0.00027 0.00000 -0.00564 -0.00572 1.17168 A34 0.76141 0.00001 0.00000 0.00163 0.00154 0.76296 A35 0.86951 -0.00029 0.00000 -0.00296 -0.00308 0.86643 A36 0.86034 -0.00005 0.00000 0.00118 0.00110 0.86144 A37 2.03631 -0.00013 0.00000 0.00101 0.00130 2.03761 A38 2.03657 -0.00013 0.00000 0.00139 0.00171 2.03828 A39 2.20421 0.00025 0.00000 0.02089 0.02095 2.22517 A40 1.26534 0.00090 0.00000 0.03300 0.03305 1.29838 A41 1.25161 0.00093 0.00000 0.03363 0.03366 1.28528 A42 2.13517 -0.00033 0.00000 -0.00807 -0.00877 2.12640 A43 1.77791 -0.00117 0.00000 -0.02349 -0.02349 1.75442 A44 1.98291 -0.00130 0.00000 -0.02623 -0.02628 1.95664 A45 1.78709 -0.00124 0.00000 -0.02422 -0.02422 1.76287 A46 1.98541 -0.00135 0.00000 -0.02643 -0.02649 1.95892 A47 0.70086 -0.00060 0.00000 -0.01249 -0.01237 0.68849 A48 1.06236 -0.00074 0.00000 -0.01549 -0.01539 1.04696 A49 0.70017 -0.00061 0.00000 -0.01241 -0.01230 0.68788 A50 1.06393 -0.00074 0.00000 -0.01544 -0.01535 1.04858 A51 0.96481 -0.00044 0.00000 -0.00546 -0.00554 0.95927 A52 1.06532 -0.00039 0.00000 -0.00493 -0.00504 1.06028 A53 1.06316 -0.00038 0.00000 -0.00476 -0.00485 1.05830 A54 0.97305 -0.00028 0.00000 -0.00341 -0.00353 0.96952 A55 0.80926 -0.00047 0.00000 -0.00776 -0.00780 0.80147 A56 0.81119 -0.00048 0.00000 -0.00772 -0.00776 0.80343 A57 0.83848 -0.00050 0.00000 -0.01097 -0.01091 0.82757 A58 0.80259 -0.00059 0.00000 -0.01256 -0.01266 0.78993 A59 1.18970 -0.00034 0.00000 -0.00654 -0.00661 1.18309 A60 0.93133 -0.00057 0.00000 -0.01156 -0.01158 0.91975 A61 2.36456 0.00048 0.00000 0.00962 0.00967 2.37424 A62 1.10969 -0.00001 0.00000 0.00176 0.00189 1.11158 A63 0.75744 0.00004 0.00000 0.00267 0.00257 0.76001 A64 0.86053 -0.00006 0.00000 0.00146 0.00136 0.86189 A65 1.40172 0.00095 0.00000 0.02080 0.02085 1.42256 A66 2.14886 -0.00022 0.00000 -0.00045 -0.00046 2.14839 A67 0.87732 -0.00037 0.00000 -0.00436 -0.00450 0.87282 A68 1.43330 0.00105 0.00000 0.02129 0.02139 1.45469 A69 1.44895 -0.00030 0.00000 -0.00361 -0.00356 1.44539 A70 2.14781 0.00092 0.00000 0.01931 0.01924 2.16705 A71 2.20633 0.00084 0.00000 0.02083 0.02079 2.22712 A72 2.01915 -0.00025 0.00000 -0.00599 -0.00608 2.01307 A73 2.09906 -0.00022 0.00000 -0.00452 -0.00520 2.09386 A74 2.09718 -0.00023 0.00000 -0.00493 -0.00507 2.09212 A75 0.80626 -0.00060 0.00000 -0.01235 -0.01247 0.79379 A76 0.93718 -0.00059 0.00000 -0.01172 -0.01176 0.92543 A77 1.09779 -0.00004 0.00000 0.00182 0.00195 1.09974 A78 2.34880 0.00044 0.00000 0.01106 0.01112 2.35992 A79 0.87947 -0.00039 0.00000 -0.00428 -0.00442 0.87505 A80 1.46416 -0.00038 0.00000 -0.00444 -0.00437 1.45979 A81 1.41229 0.00105 0.00000 0.02306 0.02318 1.43547 A82 2.13789 0.00096 0.00000 0.02067 0.02060 2.15849 A83 2.19853 0.00080 0.00000 0.02196 0.02195 2.22047 A84 2.01995 -0.00024 0.00000 -0.00551 -0.00563 2.01433 A85 2.09962 -0.00021 0.00000 -0.00522 -0.00538 2.09423 A86 2.10194 -0.00019 0.00000 -0.00476 -0.00550 2.09644 A87 0.70893 -0.00066 0.00000 -0.01317 -0.01306 0.69587 A88 1.06815 -0.00073 0.00000 -0.01499 -0.01493 1.05322 A89 0.70909 -0.00064 0.00000 -0.01296 -0.01285 0.69624 A90 1.06340 -0.00073 0.00000 -0.01455 -0.01448 1.04892 A91 2.27193 0.00002 0.00000 0.01450 0.01457 2.28651 A92 0.95743 -0.00041 0.00000 -0.00421 -0.00431 0.95312 A93 1.04802 -0.00030 0.00000 -0.00229 -0.00240 1.04562 A94 1.76627 -0.00111 0.00000 -0.02056 -0.02058 1.74569 A95 1.05124 -0.00028 0.00000 -0.00242 -0.00252 1.04871 A96 0.95605 -0.00016 0.00000 -0.00053 -0.00062 0.95543 A97 0.80415 -0.00041 0.00000 -0.00608 -0.00615 0.79800 A98 1.30313 0.00075 0.00000 0.02845 0.02849 1.33162 A99 1.95537 -0.00113 0.00000 -0.02123 -0.02130 1.93406 A100 1.13726 -0.00098 0.00000 -0.02098 -0.02103 1.11623 A101 1.76443 -0.00110 0.00000 -0.02118 -0.02121 1.74323 A102 0.79915 -0.00041 0.00000 -0.00572 -0.00579 0.79335 A103 1.31923 0.00072 0.00000 0.02735 0.02737 1.34660 A104 1.95854 -0.00116 0.00000 -0.02234 -0.02241 1.93613 A105 2.04278 -0.00012 0.00000 0.00113 0.00135 2.04413 A106 2.04207 -0.00010 0.00000 0.00108 0.00133 2.04340 A107 2.13056 -0.00033 0.00000 -0.00747 -0.00805 2.12251 D1 2.04057 0.00016 0.00000 0.00234 0.00248 2.04305 D2 1.80206 0.00002 0.00000 -0.00086 -0.00082 1.80123 D3 2.62849 0.00021 0.00000 0.00506 0.00508 2.63357 D4 2.64403 0.00068 0.00000 0.01620 0.01623 2.66026 D5 -1.88217 0.00016 0.00000 0.00608 0.00605 -1.87612 D6 -2.01349 -0.00022 0.00000 -0.00393 -0.00410 -2.01759 D7 -2.60010 -0.00026 0.00000 -0.00648 -0.00650 -2.60660 D8 1.88267 -0.00017 0.00000 -0.00675 -0.00674 1.87593 D9 -2.64822 -0.00070 0.00000 -0.01682 -0.01690 -2.66512 D10 0.37883 0.00151 0.00000 0.01680 0.01676 0.39558 D11 3.09985 -0.00009 0.00000 0.00218 0.00230 3.10215 D12 2.16858 0.00175 0.00000 0.04129 0.04121 2.20978 D13 1.80138 0.00194 0.00000 0.04444 0.04421 1.84560 D14 -3.14070 -0.00050 0.00000 -0.03087 -0.03082 3.11167 D15 -0.41968 -0.00209 0.00000 -0.04549 -0.04527 -0.46495 D16 -1.35094 -0.00025 0.00000 -0.00639 -0.00637 -1.35731 D17 -1.71814 -0.00006 0.00000 -0.00324 -0.00336 -1.72150 D18 -1.32127 -0.00065 0.00000 -0.02989 -0.02997 -1.35124 D19 1.39975 -0.00224 0.00000 -0.04451 -0.04443 1.35532 D20 0.46848 -0.00040 0.00000 -0.00541 -0.00552 0.46296 D21 0.10129 -0.00021 0.00000 -0.00226 -0.00252 0.09877 D22 -2.63897 -0.00069 0.00000 -0.01640 -0.01660 -2.65557 D23 1.85240 0.00006 0.00000 -0.00156 -0.00153 1.85087 D24 -2.02174 -0.00020 0.00000 -0.00357 -0.00372 -2.02546 D25 -1.77744 -0.00006 0.00000 -0.00068 -0.00072 -1.77816 D26 -2.61210 -0.00022 0.00000 -0.00573 -0.00575 -2.61785 D27 2.58800 0.00009 0.00000 0.00202 0.00189 2.58989 D28 1.92634 0.00007 0.00000 0.00307 0.00271 1.92904 D29 -1.61324 -0.00071 0.00000 -0.01809 -0.01832 -1.63156 D30 -2.53439 -0.00012 0.00000 -0.00208 -0.00226 -2.53665 D31 -2.99334 -0.00013 0.00000 -0.00236 -0.00255 -2.99589 D32 -2.10094 -0.00062 0.00000 -0.01151 -0.01176 -2.11270 D33 -1.14335 -0.00046 0.00000 -0.01269 -0.01280 -1.15615 D34 -2.06450 0.00014 0.00000 0.00332 0.00326 -2.06124 D35 -2.52345 0.00013 0.00000 0.00304 0.00297 -2.52047 D36 -1.63105 -0.00036 0.00000 -0.00610 -0.00624 -1.63729 D37 -2.16108 -0.00068 0.00000 -0.01651 -0.01659 -2.17767 D38 -3.08223 -0.00008 0.00000 -0.00050 -0.00053 -3.08276 D39 2.74201 -0.00009 0.00000 -0.00078 -0.00081 2.74120 D40 -2.64877 -0.00058 0.00000 -0.00992 -0.01002 -2.65880 D41 -3.11382 0.00056 0.00000 0.02991 0.02982 -3.08400 D42 0.44841 0.00215 0.00000 0.04462 0.04437 0.49278 D43 1.38801 0.00032 0.00000 0.00498 0.00494 1.39294 D44 1.76178 0.00010 0.00000 0.00138 0.00149 1.76327 D45 -0.37303 -0.00150 0.00000 -0.01532 -0.01530 -0.38833 D46 -3.09399 0.00010 0.00000 -0.00061 -0.00075 -3.09474 D47 -2.15439 -0.00174 0.00000 -0.04025 -0.04018 -2.19457 D48 -1.78062 -0.00195 0.00000 -0.04386 -0.04362 -1.82424 D49 1.35084 0.00057 0.00000 0.02825 0.02831 1.37915 D50 -1.37012 0.00217 0.00000 0.04296 0.04286 -1.32726 D51 -0.43052 0.00033 0.00000 0.00332 0.00342 -0.42710 D52 -0.05675 0.00011 0.00000 -0.00028 -0.00002 -0.05677 D53 -1.85409 0.00000 0.00000 0.00186 0.00188 -1.85221 D54 2.62030 0.00067 0.00000 0.01610 0.01627 2.63657 D55 2.04287 0.00018 0.00000 0.00281 0.00295 2.04582 D56 2.63429 0.00018 0.00000 0.00469 0.00471 2.63900 D57 1.79727 0.00005 0.00000 0.00009 0.00013 1.79740 D58 -1.89970 -0.00009 0.00000 -0.00395 -0.00360 -1.90330 D59 1.60160 0.00071 0.00000 0.01830 0.01852 1.62012 D60 2.52250 0.00007 0.00000 0.00196 0.00214 2.52464 D61 2.98567 0.00009 0.00000 0.00195 0.00210 2.98777 D62 2.06504 0.00064 0.00000 0.01329 0.01353 2.07857 D63 2.18889 0.00064 0.00000 0.01523 0.01531 2.20419 D64 3.10978 0.00001 0.00000 -0.00111 -0.00107 3.10871 D65 -2.71023 0.00003 0.00000 -0.00112 -0.00112 -2.71134 D66 2.65233 0.00058 0.00000 0.01022 0.01031 2.66264 D67 1.16880 0.00046 0.00000 0.01205 0.01215 1.18096 D68 2.08970 -0.00017 0.00000 -0.00430 -0.00423 2.08547 D69 2.55287 -0.00015 0.00000 -0.00431 -0.00427 2.54861 D70 1.63224 0.00040 0.00000 0.00704 0.00716 1.63940 D71 1.99491 0.00035 0.00000 0.00852 0.00845 2.00336 D72 1.63625 0.00037 0.00000 0.00592 0.00607 1.64232 D73 2.64687 0.00063 0.00000 0.01114 0.01125 2.65812 D74 2.06343 0.00074 0.00000 0.01535 0.01558 2.07901 D75 1.20129 0.00032 0.00000 0.00849 0.00857 1.20986 D76 2.21191 0.00059 0.00000 0.01371 0.01375 2.22566 D77 1.62847 0.00069 0.00000 0.01792 0.01808 1.64655 D78 2.10146 -0.00023 0.00000 -0.00620 -0.00612 2.09534 D79 3.11207 0.00003 0.00000 -0.00098 -0.00094 3.11114 D80 2.52864 0.00014 0.00000 0.00323 0.00339 2.53203 D81 2.56620 -0.00024 0.00000 -0.00657 -0.00648 2.55973 D82 -2.70637 0.00002 0.00000 -0.00135 -0.00129 -2.70766 D83 2.99338 0.00013 0.00000 0.00285 0.00303 2.99641 D84 0.92362 -0.00021 0.00000 -0.00717 -0.00707 0.91655 D85 -2.63867 -0.00064 0.00000 -0.01094 -0.01105 -2.64972 D86 -2.09085 -0.00073 0.00000 -0.01359 -0.01385 -2.10470 D87 -2.17926 -0.00064 0.00000 -0.01533 -0.01537 -2.19463 D88 -1.63145 -0.00073 0.00000 -0.01799 -0.01817 -1.64961 D89 -3.08046 -0.00010 0.00000 -0.00052 -0.00056 -3.08102 D90 -2.53264 -0.00019 0.00000 -0.00317 -0.00336 -2.53600 D91 2.73892 -0.00008 0.00000 0.00002 -0.00004 2.73887 D92 -2.99645 -0.00017 0.00000 -0.00264 -0.00284 -2.99929 D93 -0.90263 0.00013 0.00000 0.00624 0.00613 -0.89650 D94 -3.12207 -0.00005 0.00000 -0.00156 -0.00163 -3.12370 D95 -1.73241 0.00035 0.00000 0.00711 0.00711 -1.72530 D96 1.75803 -0.00037 0.00000 -0.00857 -0.00861 1.74941 D97 -3.13550 0.00003 0.00000 0.00010 0.00012 -3.13538 D98 -0.42123 0.00034 0.00000 0.00346 0.00356 -0.41767 D99 -0.05177 0.00019 0.00000 0.00099 0.00115 -0.05062 D100 1.40503 0.00050 0.00000 0.02491 0.02497 1.43000 D101 -1.33753 0.00204 0.00000 0.03936 0.03931 -1.29822 D102 -2.18371 -0.00161 0.00000 -0.03662 -0.03655 -2.22026 D103 -1.81425 -0.00177 0.00000 -0.03909 -0.03896 -1.85321 D104 -0.35745 -0.00146 0.00000 -0.01517 -0.01514 -0.37259 D105 -3.10001 0.00008 0.00000 -0.00071 -0.00080 -3.10081 D106 1.36165 0.00042 0.00000 0.00868 0.00863 1.37028 D107 1.73111 0.00026 0.00000 0.00621 0.00622 1.73733 D108 -3.09528 0.00057 0.00000 0.03013 0.03004 -3.06524 D109 0.44535 0.00211 0.00000 0.04459 0.04437 0.48972 D110 -0.40527 -0.00026 0.00000 -0.00483 -0.00500 -0.41027 D111 0.46017 -0.00040 0.00000 -0.00519 -0.00528 0.45489 D112 0.09892 -0.00025 0.00000 -0.00329 -0.00348 0.09544 D113 -1.37807 -0.00052 0.00000 -0.02537 -0.02544 -1.40351 D114 1.36464 -0.00207 0.00000 -0.03981 -0.03976 1.32488 D115 -2.20403 -0.00028 0.00000 -0.00994 -0.00994 -2.21398 D116 -1.33859 -0.00043 0.00000 -0.01030 -0.01022 -1.34881 D117 -1.69984 -0.00027 0.00000 -0.00841 -0.00842 -1.70826 D118 3.10635 -0.00054 0.00000 -0.03048 -0.03038 3.07598 D119 -0.43413 -0.00209 0.00000 -0.04492 -0.04470 -0.47882 D120 1.32328 0.00171 0.00000 0.03775 0.03763 1.36091 D121 2.18872 0.00156 0.00000 0.03740 0.03735 2.22607 D122 1.82747 0.00171 0.00000 0.03929 0.03915 1.86662 D123 0.35048 0.00145 0.00000 0.01722 0.01720 0.36768 D124 3.09319 -0.00010 0.00000 0.00278 0.00288 3.09606 Item Value Threshold Converged? Maximum Force 0.004789 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.080462 0.001800 NO RMS Displacement 0.010160 0.001200 NO Predicted change in Energy=-5.115464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.345072 0.090782 1.201693 2 6 0 1.498535 -0.844208 0.881070 3 1 0 2.011106 -0.295031 1.647952 4 1 0 2.022286 -1.700158 0.496464 5 6 0 -0.561283 -1.426885 -0.224135 6 1 0 -0.160396 -2.329677 -0.651288 7 1 0 -1.626266 -1.314959 -0.303291 8 6 0 0.126831 -0.772248 0.775762 9 1 0 1.749181 -0.964689 -2.091175 10 6 0 -0.123632 -0.091295 -1.731709 11 1 0 -0.621224 -0.635881 -2.512022 12 1 0 -0.662442 0.756010 -1.345914 13 6 0 1.921442 0.511123 -0.613104 14 1 0 1.492003 1.385976 -0.157541 15 1 0 2.988730 0.426094 -0.531840 16 6 0 1.251483 -0.135875 -1.629076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.091864 0.000000 3 H 2.428904 1.073514 0.000000 4 H 3.051098 1.074657 1.816709 0.000000 5 C 2.093573 2.409116 3.376832 2.696066 0.000000 6 H 3.053894 2.703107 3.760547 2.545138 1.076199 7 H 2.425396 3.374715 4.251833 3.754987 1.073770 8 C 1.071882 1.377621 2.130480 2.128797 1.379074 9 H 4.042635 2.985227 3.807639 2.703957 3.006278 10 C 2.947378 3.166215 4.002590 3.486856 2.061096 11 H 3.794203 4.006226 4.934645 4.143890 2.421509 12 H 2.652085 3.491415 4.149190 4.078589 2.456349 13 C 2.933813 2.061147 2.402144 2.476101 3.173499 14 H 2.626764 2.460179 2.520924 3.198930 3.483189 15 H 3.772507 2.414676 2.495448 2.551935 4.016318 16 C 3.257854 2.619848 3.367680 2.749371 2.631860 6 7 8 9 10 6 H 0.000000 7 H 1.816461 0.000000 8 C 2.131796 2.128906 0.000000 9 H 2.753716 3.835735 3.299755 0.000000 10 C 2.485762 2.407414 2.610333 2.097489 0.000000 11 H 2.558053 2.519870 3.374567 2.429824 1.073806 12 H 3.202502 2.510963 2.731306 3.054855 1.075676 13 C 3.522165 4.002099 2.607032 2.095802 2.407595 14 H 4.096375 4.127941 2.718949 3.054621 2.696407 15 H 4.186351 4.937782 3.366944 2.429462 3.375526 16 C 2.786079 3.380737 2.730029 1.071527 1.379660 11 12 13 14 15 11 H 0.000000 12 H 1.816278 0.000000 13 C 3.374412 2.696931 0.000000 14 H 3.754626 2.539827 1.075790 0.000000 15 H 4.252138 3.755345 1.073749 1.817049 0.000000 16 C 2.129937 2.130434 1.378278 2.130563 2.130203 16 16 C 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 1 0 -0.209399 1.405121 -1.410198 2 6 0 1.033489 1.173872 0.256429 3 1 0 1.914907 1.533753 -0.239578 4 1 0 1.104713 1.093372 1.325697 5 6 0 -1.347794 0.808988 0.242596 6 1 0 -1.414696 0.732578 1.313992 7 1 0 -2.287174 0.886017 -0.271810 8 6 0 -0.200187 1.300246 -0.343500 9 1 0 0.239413 -1.467350 1.398783 10 6 0 -1.036001 -1.170479 -0.239706 11 1 0 -1.907065 -1.546964 0.262853 12 1 0 -1.122955 -1.082565 -1.308252 13 6 0 1.342759 -0.799220 -0.253071 14 1 0 1.384835 -0.680649 -1.321478 15 1 0 2.293322 -0.886024 0.238695 16 6 0 0.208418 -1.311288 0.339134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5403766 4.1903616 2.5529698 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.5342264502 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.609232102 A.U. after 12 cycles Convg = 0.4710D-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 1 -0.004229817 -0.002051731 0.008848951 2 6 -0.001023265 0.011308076 -0.002000011 3 1 -0.000651579 -0.002885063 0.003396696 4 1 -0.000187690 -0.000037558 0.001608223 5 6 -0.002014289 0.010402430 -0.003682681 6 1 -0.000921800 0.001251005 0.000817430 7 1 -0.001104497 -0.002984703 0.002865068 8 6 -0.005544473 -0.008804976 0.014761791 9 1 0.003650841 0.001576211 -0.007644116 10 6 0.000779987 -0.010955995 0.002001380 11 1 0.000350295 0.002611809 -0.002839684 12 1 0.000652403 -0.000476158 -0.001994175 13 6 0.002792736 -0.010286305 0.002551853 14 1 0.001609415 -0.000293536 -0.001674590 15 1 0.001024958 0.003015657 -0.002834700 16 6 0.004816774 0.008610837 -0.014181435 ------------------------------------------------------------------- Cartesian Forces: Max 0.014761791 RMS 0.005382135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003880565 RMS 0.000771349 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03353 0.00264 0.00362 0.00489 0.00687 Eigenvalues --- 0.00731 0.00806 0.00879 0.00894 0.00921 Eigenvalues --- 0.00994 0.01070 0.01125 0.01244 0.01297 Eigenvalues --- 0.01458 0.01587 0.01780 0.02128 0.02831 Eigenvalues --- 0.03149 0.04176 0.04352 0.04658 0.04818 Eigenvalues --- 0.05526 0.05700 0.05850 0.13901 0.18310 Eigenvalues --- 0.18682 0.19066 0.20003 0.22814 0.23766 Eigenvalues --- 0.24432 0.25371 0.27386 0.29893 0.30259 Eigenvalues --- 0.30900 0.31275 Eigenvectors required to have negative eigenvalues: R9 R19 R10 R23 R21 1 -0.28644 0.26776 -0.20483 0.18989 0.18259 R11 R17 R7 D11 D46 1 -0.14820 -0.13606 0.13583 0.13574 0.13460 RFO step: Lambda0=2.610687523D-07 Lambda=-9.16754107D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.484 Iteration 1 RMS(Cart)= 0.01024028 RMS(Int)= 0.00019026 Iteration 2 RMS(Cart)= 0.00009324 RMS(Int)= 0.00015425 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02556 -0.00018 0.00000 0.00153 0.00215 2.02771 R2 5.56974 0.00255 0.00000 0.08774 0.08756 5.65730 R3 5.54410 0.00257 0.00000 0.08803 0.08783 5.63193 R4 6.15645 0.00388 0.00000 0.12207 0.12205 6.27850 R5 2.02865 -0.00006 0.00000 0.00124 0.00131 2.02996 R6 2.03081 0.00007 0.00000 -0.00008 -0.00019 2.03062 R7 2.60333 0.00008 0.00000 0.00544 0.00562 2.60895 R8 5.64126 0.00223 0.00000 0.07354 0.07336 5.71462 R9 3.89500 -0.00092 0.00000 -0.03352 -0.03349 3.86151 R10 4.64906 -0.00146 0.00000 -0.04090 -0.04098 4.60809 R11 4.56308 0.00068 0.00000 0.01160 0.01153 4.57461 R12 4.95079 0.00108 0.00000 0.01800 0.01797 4.96877 R13 4.53939 0.00089 0.00000 0.01673 0.01660 4.55600 R14 5.19556 0.00034 0.00000 0.00259 0.00270 5.19826 R15 2.03372 -0.00007 0.00000 -0.00066 -0.00064 2.03308 R16 2.02913 -0.00005 0.00000 0.00120 0.00126 2.03039 R17 2.60607 0.00011 0.00000 0.00503 0.00523 2.61131 R18 5.68104 0.00207 0.00000 0.06967 0.06953 5.75057 R19 3.89491 -0.00094 0.00000 -0.03227 -0.03224 3.86266 R20 4.57599 0.00068 0.00000 0.01052 0.01044 4.58643 R21 4.64183 -0.00140 0.00000 -0.03927 -0.03934 4.60248 R22 4.97349 0.00098 0.00000 0.01551 0.01550 4.98899 R23 4.69741 -0.00171 0.00000 -0.04924 -0.04930 4.64811 R24 5.26493 0.00022 0.00000 -0.00397 -0.00389 5.26104 R25 4.54935 0.00077 0.00000 0.01472 0.01461 4.56397 R26 6.23563 0.00364 0.00000 0.11078 0.11081 6.34645 R27 4.93281 0.00125 0.00000 0.02365 0.02364 4.95646 R28 5.16142 0.00080 0.00000 0.01442 0.01454 5.17596 R29 4.92658 0.00122 0.00000 0.02240 0.02239 4.94896 R30 5.13807 0.00073 0.00000 0.01380 0.01394 5.15200 R31 5.15901 0.00310 0.00000 0.06845 0.06852 5.22752 R32 2.02489 -0.00009 0.00000 0.00169 0.00214 2.02703 R33 2.02920 -0.00005 0.00000 0.00119 0.00124 2.03044 R34 2.03273 -0.00001 0.00000 -0.00047 -0.00051 2.03223 R35 2.60718 0.00016 0.00000 0.00486 0.00500 2.61218 R36 2.03295 -0.00001 0.00000 -0.00063 -0.00066 2.03229 R37 2.02909 -0.00006 0.00000 0.00122 0.00126 2.03036 R38 2.60457 0.00013 0.00000 0.00536 0.00549 2.61006 A1 0.84352 -0.00043 0.00000 -0.01418 -0.01400 0.82952 A2 2.01575 -0.00022 0.00000 -0.00643 -0.00653 2.00922 A3 2.09822 -0.00019 0.00000 -0.00487 -0.00567 2.09254 A4 2.33480 0.00055 0.00000 0.01363 0.01367 2.34846 A5 1.40920 0.00086 0.00000 0.02326 0.02334 1.43254 A6 1.42448 0.00092 0.00000 0.02356 0.02366 1.44814 A7 2.20330 0.00083 0.00000 0.02396 0.02395 2.22725 A8 2.09384 -0.00018 0.00000 -0.00500 -0.00502 2.08882 A9 1.12697 -0.00014 0.00000 -0.00072 -0.00059 1.12638 A10 1.73585 -0.00055 0.00000 -0.01044 -0.01050 1.72534 A11 2.18002 -0.00037 0.00000 -0.00595 -0.00597 2.17405 A12 1.47950 -0.00041 0.00000 -0.00753 -0.00751 1.47199 A13 2.14395 0.00082 0.00000 0.02117 0.02113 2.16508 A14 0.77780 -0.00042 0.00000 -0.01164 -0.01175 0.76605 A15 1.17719 -0.00026 0.00000 -0.00712 -0.00721 1.16998 A16 0.91072 -0.00036 0.00000 -0.00973 -0.00976 0.90097 A17 0.76370 0.00001 0.00000 0.00134 0.00125 0.76495 A18 0.86343 -0.00003 0.00000 0.00089 0.00080 0.86423 A19 0.87020 -0.00021 0.00000 -0.00285 -0.00297 0.86723 A20 2.01267 -0.00020 0.00000 -0.00590 -0.00590 2.00677 A21 2.09453 -0.00022 0.00000 -0.00537 -0.00540 2.08913 A22 1.15511 -0.00015 0.00000 -0.00325 -0.00316 1.15196 A23 1.47890 -0.00033 0.00000 -0.00808 -0.00805 1.47086 A24 2.18899 -0.00032 0.00000 -0.00736 -0.00739 2.18160 A25 2.09307 -0.00020 0.00000 -0.00453 -0.00529 2.08778 A26 2.34682 0.00051 0.00000 0.01182 0.01185 2.35867 A27 1.44219 0.00085 0.00000 0.02097 0.02106 1.46325 A28 1.40286 0.00083 0.00000 0.02227 0.02234 1.42520 A29 2.20515 0.00080 0.00000 0.02251 0.02250 2.22765 A30 2.14400 0.00084 0.00000 0.02155 0.02152 2.16553 A31 0.77119 -0.00040 0.00000 -0.01122 -0.01131 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0.00241 0.00265 2.04678 A106 2.04340 -0.00004 0.00000 0.00237 0.00263 2.04603 A107 2.12251 -0.00026 0.00000 -0.00698 -0.00748 2.11503 D1 2.04305 0.00017 0.00000 0.00322 0.00338 2.04643 D2 1.80123 0.00003 0.00000 -0.00034 -0.00031 1.80092 D3 2.63357 0.00020 0.00000 0.00595 0.00601 2.63958 D4 2.66026 0.00056 0.00000 0.01576 0.01571 2.67597 D5 -1.87612 0.00018 0.00000 0.00721 0.00716 -1.86896 D6 -2.01759 -0.00022 0.00000 -0.00493 -0.00512 -2.02271 D7 -2.60660 -0.00024 0.00000 -0.00748 -0.00753 -2.61414 D8 1.87593 -0.00019 0.00000 -0.00788 -0.00784 1.86809 D9 -2.66512 -0.00058 0.00000 -0.01644 -0.01643 -2.68155 D10 0.39558 0.00096 0.00000 0.00694 0.00689 0.40247 D11 3.10215 -0.00001 0.00000 0.00247 0.00257 3.10472 D12 2.20978 0.00141 0.00000 0.03831 0.03824 2.24802 D13 1.84560 0.00153 0.00000 0.04075 0.04058 1.88617 D14 3.11167 -0.00067 0.00000 -0.03832 -0.03827 3.07339 D15 -0.46495 -0.00163 0.00000 -0.04279 -0.04259 -0.50754 D16 -1.35731 -0.00021 0.00000 -0.00695 -0.00692 -1.36424 D17 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0.00000 -0.00419 -0.00437 -2.54036 D91 2.73887 -0.00003 0.00000 0.00005 0.00000 2.73887 D92 -2.99929 -0.00015 0.00000 -0.00365 -0.00384 -3.00313 D93 -0.89650 0.00012 0.00000 0.00519 0.00510 -0.89140 D94 -3.12370 -0.00005 0.00000 -0.00164 -0.00170 -3.12539 D95 -1.72530 0.00030 0.00000 0.00684 0.00682 -1.71848 D96 1.74941 -0.00032 0.00000 -0.00830 -0.00833 1.74108 D97 -3.13538 0.00002 0.00000 0.00017 0.00020 -3.13519 D98 -0.41767 0.00024 0.00000 0.00294 0.00303 -0.41465 D99 -0.05062 0.00014 0.00000 0.00096 0.00109 -0.04953 D100 1.43000 0.00059 0.00000 0.03028 0.03034 1.46034 D101 -1.29822 0.00154 0.00000 0.03553 0.03548 -1.26274 D102 -2.22026 -0.00129 0.00000 -0.03387 -0.03381 -2.25408 D103 -1.85321 -0.00139 0.00000 -0.03585 -0.03575 -1.88896 D104 -0.37259 -0.00093 0.00000 -0.00653 -0.00650 -0.37909 D105 -3.10081 0.00002 0.00000 -0.00128 -0.00136 -3.10217 D106 1.37028 0.00032 0.00000 0.00793 0.00787 1.37814 D107 1.73733 0.00022 0.00000 0.00595 0.00593 1.74326 D108 -3.06524 0.00067 0.00000 0.03527 0.03519 -3.03005 D109 0.48972 0.00162 0.00000 0.04052 0.04032 0.53005 D110 -0.41027 -0.00022 0.00000 -0.00454 -0.00469 -0.41496 D111 0.45489 -0.00029 0.00000 -0.00497 -0.00505 0.44984 D112 0.09544 -0.00020 0.00000 -0.00365 -0.00380 0.09164 D113 -1.40351 -0.00061 0.00000 -0.03114 -0.03121 -1.43472 D114 1.32488 -0.00157 0.00000 -0.03637 -0.03634 1.28854 D115 -2.21398 -0.00026 0.00000 -0.00934 -0.00932 -2.22329 D116 -1.34881 -0.00033 0.00000 -0.00977 -0.00968 -1.35849 D117 -1.70826 -0.00024 0.00000 -0.00845 -0.00843 -1.71669 D118 3.07598 -0.00066 0.00000 -0.03593 -0.03584 3.04014 D119 -0.47882 -0.00161 0.00000 -0.04117 -0.04097 -0.51979 D120 1.36091 0.00134 0.00000 0.03526 0.03515 1.39606 D121 2.22607 0.00126 0.00000 0.03483 0.03479 2.26086 D122 1.86662 0.00136 0.00000 0.03614 0.03604 1.90266 D123 0.36768 0.00094 0.00000 0.00866 0.00863 0.37631 D124 3.09606 -0.00001 0.00000 0.00342 0.00350 3.09956 Item Value Threshold Converged? Maximum Force 0.003881 0.000450 NO RMS Force 0.000771 0.000300 NO Maximum Displacement 0.084855 0.001800 NO RMS Displacement 0.010248 0.001200 NO Predicted change in Energy=-3.968338D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.364041 0.071132 1.246597 2 6 0 1.494494 -0.829245 0.880784 3 1 0 2.003178 -0.295972 1.662311 4 1 0 2.017838 -1.686033 0.497773 5 6 0 -0.564295 -1.412246 -0.224907 6 1 0 -0.162353 -2.314275 -0.651828 7 1 0 -1.632404 -1.315994 -0.290468 8 6 0 0.117814 -0.773563 0.793082 9 1 0 1.764123 -0.949739 -2.128808 10 6 0 -0.119711 -0.104850 -1.731935 11 1 0 -0.615264 -0.635738 -2.523803 12 1 0 -0.656188 0.745591 -1.350564 13 6 0 1.925462 0.496424 -0.613355 14 1 0 1.497787 1.374486 -0.163158 15 1 0 2.995362 0.425457 -0.545150 16 6 0 1.259479 -0.136357 -1.644725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.097296 0.000000 3 H 2.431319 1.074209 0.000000 4 H 3.053148 1.074556 1.813459 0.000000 5 C 2.099008 2.408539 3.376327 2.695299 0.000000 6 H 3.055300 2.701732 3.757434 2.543522 1.075860 7 H 2.428051 3.374351 4.251029 3.752668 1.074439 8 C 1.073019 1.380595 2.130317 2.128356 1.381843 9 H 4.118813 3.024047 3.854497 2.739604 3.043072 10 C 2.993713 3.155425 4.008004 3.469993 2.044033 11 H 3.844306 4.009955 4.949266 4.143219 2.427032 12 H 2.699164 3.476270 4.151445 4.059502 2.435530 13 C 2.980288 2.043424 2.410931 2.450766 3.161139 14 H 2.674424 2.438494 2.525507 3.173965 3.467257 15 H 3.823806 2.420779 2.525426 2.549830 4.018814 16 C 3.322440 2.629357 3.393384 2.750800 2.640062 6 7 8 9 10 6 H 0.000000 7 H 1.813338 0.000000 8 C 2.130739 2.128749 0.000000 9 H 2.784733 3.879437 3.358395 0.000000 10 C 2.459676 2.415147 2.622843 2.102422 0.000000 11 H 2.554781 2.546586 3.399724 2.432304 1.074462 12 H 3.177245 2.515339 2.739001 3.055768 1.075408 13 C 3.501496 4.005936 2.618878 2.100956 2.407381 14 H 4.074533 4.129526 2.726323 3.055608 2.695515 15 H 4.181947 4.951134 3.392462 2.432095 3.375406 16 C 2.784022 3.404194 2.766285 1.072657 1.382304 11 12 13 14 15 11 H 0.000000 12 H 1.812797 0.000000 13 C 3.374446 2.696382 0.000000 14 H 3.752150 2.538711 1.075443 0.000000 15 H 4.251802 3.752998 1.074418 1.813644 0.000000 16 C 2.129982 2.129353 1.381183 2.129431 2.130256 16 16 C 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 1 0 -0.747453 1.298562 -1.388562 2 6 0 0.538825 1.461256 0.259974 3 1 0 1.212660 2.143416 -0.224308 4 1 0 0.643584 1.397302 1.327498 5 6 0 -1.544089 0.251974 0.247244 6 1 0 -1.567346 0.139851 1.316993 7 1 0 -2.461375 0.005244 -0.254881 8 6 0 -0.673243 1.158025 -0.327377 9 1 0 0.792251 -1.337834 1.376099 10 6 0 -0.541662 -1.460200 -0.244358 11 1 0 -1.202427 -2.150889 0.246362 12 1 0 -0.660970 -1.398110 -1.311322 13 6 0 1.536710 -0.245417 -0.256818 14 1 0 1.525868 -0.108675 -1.323477 15 1 0 2.466591 -0.002492 0.223478 16 6 0 0.683228 -1.163368 0.323356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5535075 4.1685486 2.5415724 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.2938272461 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.613172980 A.U. after 13 cycles Convg = 0.6650D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003426586 -0.002397271 0.007513171 2 6 -0.000794389 0.008771990 -0.001101093 3 1 -0.000370227 -0.002155273 0.002356667 4 1 -0.000148827 -0.000135187 0.001392998 5 6 -0.001879467 0.007943713 -0.002423808 6 1 -0.000763366 0.000983122 0.000659995 7 1 -0.000728691 -0.002292854 0.001914908 8 6 -0.003858663 -0.005569404 0.009774557 9 1 0.002923858 0.001838960 -0.006437073 10 6 0.000662693 -0.008262652 0.001089959 11 1 0.000170045 0.001904436 -0.001934285 12 1 0.000490592 -0.000337857 -0.001620547 13 6 0.002476443 -0.007774947 0.001661781 14 1 0.001331967 -0.000133356 -0.001335783 15 1 0.000671078 0.002253703 -0.001955611 16 6 0.003243540 0.005362877 -0.009555834 ------------------------------------------------------------------- Cartesian Forces: Max 0.009774557 RMS 0.003918323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002968766 RMS 0.000586351 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03338 0.00263 0.00362 0.00508 0.00677 Eigenvalues --- 0.00726 0.00803 0.00884 0.00890 0.00920 Eigenvalues --- 0.00992 0.01064 0.01152 0.01240 0.01292 Eigenvalues --- 0.01455 0.01582 0.01765 0.02107 0.02824 Eigenvalues --- 0.03115 0.04155 0.04331 0.04629 0.04779 Eigenvalues --- 0.05456 0.05670 0.05828 0.13825 0.18186 Eigenvalues --- 0.18589 0.18972 0.19912 0.22683 0.23706 Eigenvalues --- 0.24334 0.25290 0.27329 0.29753 0.30155 Eigenvalues --- 0.30777 0.31157 Eigenvectors required to have negative eigenvalues: R9 R19 R10 R23 R21 1 -0.28764 0.26880 -0.20504 0.18978 0.18273 R11 R17 R7 D11 R35 1 -0.14858 -0.13842 0.13830 0.13405 -0.13382 RFO step: Lambda0=3.622360513D-08 Lambda=-6.45577856D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.519 Iteration 1 RMS(Cart)= 0.01033310 RMS(Int)= 0.00018253 Iteration 2 RMS(Cart)= 0.00008980 RMS(Int)= 0.00014394 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02771 -0.00027 0.00000 0.00146 0.00222 2.02993 R2 5.65730 0.00204 0.00000 0.09324 0.09302 5.75032 R3 5.63193 0.00207 0.00000 0.09455 0.09429 5.72622 R4 6.27850 0.00297 0.00000 0.12293 0.12288 6.40138 R5 2.02996 -0.00004 0.00000 0.00105 0.00110 2.03106 R6 2.03062 0.00008 0.00000 0.00000 -0.00008 2.03054 R7 2.60895 0.00017 0.00000 0.00510 0.00522 2.61416 R8 5.71462 0.00179 0.00000 0.07809 0.07788 5.79250 R9 3.86151 -0.00072 0.00000 -0.02786 -0.02780 3.83371 R10 4.60809 -0.00107 0.00000 -0.03515 -0.03518 4.57291 R11 4.57461 0.00046 0.00000 0.01229 0.01224 4.58685 R12 4.96877 0.00077 0.00000 0.01750 0.01749 4.98625 R13 4.55600 0.00061 0.00000 0.01684 0.01674 4.57274 R14 5.19826 0.00028 0.00000 0.00513 0.00523 5.20349 R15 2.03308 -0.00007 0.00000 -0.00069 -0.00067 2.03241 R16 2.03039 -0.00005 0.00000 0.00101 0.00106 2.03145 R17 2.61131 0.00014 0.00000 0.00472 0.00488 2.61618 R18 5.75057 0.00165 0.00000 0.07359 0.07342 5.82399 R19 3.86266 -0.00073 0.00000 -0.02751 -0.02745 3.83521 R20 4.58643 0.00045 0.00000 0.01007 0.01001 4.59644 R21 4.60248 -0.00104 0.00000 -0.03429 -0.03433 4.56816 R22 4.98899 0.00068 0.00000 0.01453 0.01455 5.00354 R23 4.64811 -0.00130 0.00000 -0.04488 -0.04491 4.60320 R24 5.26104 0.00011 0.00000 -0.00442 -0.00435 5.25669 R25 4.56397 0.00053 0.00000 0.01464 0.01455 4.57852 R26 6.34645 0.00277 0.00000 0.10967 0.10970 6.45615 R27 4.95646 0.00089 0.00000 0.02260 0.02260 4.97906 R28 5.17596 0.00060 0.00000 0.01505 0.01513 5.19110 R29 4.94896 0.00089 0.00000 0.02204 0.02205 4.97101 R30 5.15200 0.00057 0.00000 0.01555 0.01565 5.16765 R31 5.22752 0.00219 0.00000 0.06141 0.06152 5.28905 R32 2.02703 -0.00017 0.00000 0.00162 0.00215 2.02917 R33 2.03044 -0.00004 0.00000 0.00100 0.00104 2.03147 R34 2.03223 0.00000 0.00000 -0.00049 -0.00051 2.03172 R35 2.61218 0.00019 0.00000 0.00454 0.00464 2.61682 R36 2.03229 0.00001 0.00000 -0.00058 -0.00060 2.03169 R37 2.03036 -0.00005 0.00000 0.00102 0.00105 2.03140 R38 2.61006 0.00020 0.00000 0.00497 0.00506 2.61512 A1 0.82952 -0.00030 0.00000 -0.01452 -0.01430 0.81522 A2 2.00922 -0.00019 0.00000 -0.00700 -0.00709 2.00214 A3 2.09254 -0.00014 0.00000 -0.00425 -0.00493 2.08762 A4 2.34846 0.00040 0.00000 0.01050 0.01056 2.35902 A5 1.43254 0.00066 0.00000 0.02137 0.02143 1.45397 A6 1.44814 0.00067 0.00000 0.02102 0.02109 1.46923 A7 2.22725 0.00065 0.00000 0.02143 0.02141 2.24865 A8 2.08882 -0.00016 0.00000 -0.00518 -0.00517 2.08365 A9 1.12638 -0.00004 0.00000 0.00164 0.00177 1.12815 A10 1.72534 -0.00038 0.00000 -0.00936 -0.00941 1.71593 A11 2.17405 -0.00024 0.00000 -0.00545 -0.00548 2.16857 A12 1.47199 -0.00026 0.00000 -0.00633 -0.00631 1.46568 A13 2.16508 0.00059 0.00000 0.01876 0.01873 2.18380 A14 0.76605 -0.00034 0.00000 -0.01284 -0.01292 0.75313 A15 1.16998 -0.00022 0.00000 -0.00883 -0.00892 1.16106 A16 0.90097 -0.00027 0.00000 -0.01032 -0.01032 0.89065 A17 0.76495 0.00000 0.00000 0.00045 0.00036 0.76532 A18 0.86423 -0.00001 0.00000 0.00027 0.00019 0.86442 A19 0.86723 -0.00013 0.00000 -0.00279 -0.00289 0.86433 A20 2.00677 -0.00017 0.00000 -0.00622 -0.00619 2.00059 A21 2.08913 -0.00019 0.00000 -0.00535 -0.00534 2.08379 A22 1.15196 -0.00007 0.00000 -0.00223 -0.00214 1.14982 A23 1.47086 -0.00023 0.00000 -0.00780 -0.00778 1.46307 A24 2.18160 -0.00023 0.00000 -0.00782 -0.00784 2.17375 A25 2.08778 -0.00014 0.00000 -0.00373 -0.00440 2.08339 A26 2.35867 0.00036 0.00000 0.00883 0.00888 2.36755 A27 1.46325 0.00062 0.00000 0.01850 0.01857 1.48183 A28 1.42520 0.00064 0.00000 0.02085 0.02090 1.44611 A29 2.22765 0.00062 0.00000 0.02042 0.02039 2.24804 A30 2.16553 0.00061 0.00000 0.01934 0.01931 2.18484 A31 0.75988 -0.00033 0.00000 -0.01223 -0.01231 0.74757 A32 0.89544 -0.00026 0.00000 -0.00962 -0.00962 0.88582 A33 1.16478 -0.00021 0.00000 -0.00831 -0.00839 1.15639 A34 0.76406 0.00000 0.00000 0.00053 0.00047 0.76452 A35 0.86385 -0.00012 0.00000 -0.00226 -0.00235 0.86149 A36 0.86233 0.00000 0.00000 0.00050 0.00044 0.86277 A37 2.04058 -0.00001 0.00000 0.00431 0.00457 2.04515 A38 2.04153 0.00001 0.00000 0.00443 0.00473 2.04626 A39 2.25126 0.00044 0.00000 0.03097 0.03105 2.28230 A40 1.33591 0.00082 0.00000 0.04180 0.04189 1.37780 A41 1.32359 0.00083 0.00000 0.04288 0.04295 1.36654 A42 2.11809 -0.00019 0.00000 -0.00668 -0.00722 2.11087 A43 1.73325 -0.00060 0.00000 -0.01846 -0.01849 1.71477 A44 1.93250 -0.00070 0.00000 -0.02148 -0.02153 1.91097 A45 1.74084 -0.00063 0.00000 -0.01955 -0.01957 1.72127 A46 1.93438 -0.00071 0.00000 -0.02206 -0.02212 1.91227 A47 0.67644 -0.00034 0.00000 -0.01188 -0.01178 0.66466 A48 1.03178 -0.00044 0.00000 -0.01512 -0.01504 1.01674 A49 0.67588 -0.00034 0.00000 -0.01185 -0.01175 0.66413 A50 1.03334 -0.00044 0.00000 -0.01525 -0.01518 1.01817 A51 0.95435 -0.00016 0.00000 -0.00451 -0.00458 0.94977 A52 1.05560 -0.00015 0.00000 -0.00438 -0.00447 1.05114 A53 1.05386 -0.00015 0.00000 -0.00411 -0.00420 1.04966 A54 0.96616 -0.00011 0.00000 -0.00308 -0.00319 0.96297 A55 0.79422 -0.00023 0.00000 -0.00672 -0.00674 0.78748 A56 0.79612 -0.00023 0.00000 -0.00687 -0.00689 0.78923 A57 0.81643 -0.00025 0.00000 -0.01143 -0.01134 0.80509 A58 0.77604 -0.00042 0.00000 -0.01522 -0.01530 0.76074 A59 1.17504 -0.00028 0.00000 -0.00983 -0.00989 1.16515 A60 0.90783 -0.00034 0.00000 -0.01247 -0.01245 0.89538 A61 2.38133 0.00024 0.00000 0.00380 0.00389 2.38522 A62 1.11516 0.00011 0.00000 0.00526 0.00540 1.12057 A63 0.76207 0.00001 0.00000 0.00140 0.00133 0.76340 A64 0.86296 -0.00003 0.00000 0.00059 0.00052 0.86348 A65 1.44225 0.00059 0.00000 0.01775 0.01779 1.46004 A66 2.14835 -0.00008 0.00000 -0.00004 -0.00006 2.14829 A67 0.86883 -0.00016 0.00000 -0.00360 -0.00372 0.86512 A68 1.47386 0.00058 0.00000 0.01640 0.01648 1.49034 A69 1.44291 -0.00010 0.00000 -0.00173 -0.00169 1.44121 A70 2.18443 0.00048 0.00000 0.01506 0.01500 2.19943 A71 2.24631 0.00053 0.00000 0.01673 0.01668 2.26298 A72 2.00646 -0.00018 0.00000 -0.00676 -0.00681 1.99965 A73 2.08910 -0.00013 0.00000 -0.00355 -0.00402 2.08508 A74 2.08678 -0.00018 0.00000 -0.00510 -0.00518 2.08159 A75 0.77998 -0.00042 0.00000 -0.01529 -0.01539 0.76460 A76 0.91321 -0.00035 0.00000 -0.01296 -0.01295 0.90026 A77 1.10376 0.00011 0.00000 0.00603 0.00617 1.10993 A78 2.36877 0.00025 0.00000 0.00578 0.00588 2.37465 A79 0.87103 -0.00016 0.00000 -0.00377 -0.00390 0.86713 A80 1.45658 -0.00014 0.00000 -0.00268 -0.00264 1.45395 A81 1.45682 0.00061 0.00000 0.01894 0.01903 1.47585 A82 2.17706 0.00051 0.00000 0.01612 0.01605 2.19311 A83 2.24109 0.00054 0.00000 0.01828 0.01824 2.25933 A84 2.00794 -0.00018 0.00000 -0.00679 -0.00686 2.00108 A85 2.08852 -0.00019 0.00000 -0.00549 -0.00559 2.08293 A86 2.09128 -0.00012 0.00000 -0.00389 -0.00442 2.08686 A87 0.68292 -0.00039 0.00000 -0.01304 -0.01293 0.66998 A88 1.03805 -0.00045 0.00000 -0.01559 -0.01553 1.02252 A89 0.68345 -0.00038 0.00000 -0.01293 -0.01283 0.67062 A90 1.03437 -0.00046 0.00000 -0.01483 -0.01477 1.01960 A91 2.30498 0.00024 0.00000 0.02177 0.02184 2.32682 A92 0.94941 -0.00014 0.00000 -0.00330 -0.00340 0.94601 A93 1.04366 -0.00010 0.00000 -0.00160 -0.00171 1.04196 A94 1.72722 -0.00055 0.00000 -0.01607 -0.01612 1.71110 A95 1.04641 -0.00009 0.00000 -0.00214 -0.00223 1.04418 A96 0.95490 -0.00004 0.00000 -0.00035 -0.00043 0.95448 A97 0.79208 -0.00019 0.00000 -0.00569 -0.00573 0.78635 A98 1.36394 0.00068 0.00000 0.03580 0.03586 1.39979 A99 1.91457 -0.00058 0.00000 -0.01719 -0.01725 1.89732 A100 1.09681 -0.00057 0.00000 -0.01744 -0.01746 1.07935 A101 1.72432 -0.00055 0.00000 -0.01623 -0.01628 1.70803 A102 0.78800 -0.00021 0.00000 -0.00493 -0.00498 0.78302 A103 1.37762 0.00067 0.00000 0.03426 0.03431 1.41192 A104 1.91595 -0.00061 0.00000 -0.01748 -0.01754 1.89841 A105 2.04678 -0.00001 0.00000 0.00363 0.00383 2.05061 A106 2.04603 0.00000 0.00000 0.00359 0.00382 2.04986 A107 2.11503 -0.00018 0.00000 -0.00594 -0.00636 2.10867 D1 2.04643 0.00017 0.00000 0.00426 0.00444 2.05087 D2 1.80092 0.00004 0.00000 0.00039 0.00042 1.80134 D3 2.63958 0.00020 0.00000 0.00705 0.00714 2.64672 D4 2.67597 0.00041 0.00000 0.01418 0.01405 2.69002 D5 -1.86896 0.00018 0.00000 0.00811 0.00803 -1.86093 D6 -2.02271 -0.00022 0.00000 -0.00629 -0.00649 -2.02920 D7 -2.61414 -0.00024 0.00000 -0.00892 -0.00902 -2.62316 D8 1.86809 -0.00018 0.00000 -0.00862 -0.00855 1.85954 D9 -2.68155 -0.00044 0.00000 -0.01483 -0.01474 -2.69629 D10 0.40247 0.00051 0.00000 -0.00421 -0.00427 0.39820 D11 3.10472 0.00003 0.00000 0.00219 0.00227 3.10699 D12 2.24802 0.00106 0.00000 0.03399 0.03395 2.28197 D13 1.88617 0.00112 0.00000 0.03594 0.03582 1.92199 D14 3.07339 -0.00071 0.00000 -0.04525 -0.04524 3.02816 D15 -0.50754 -0.00119 0.00000 -0.03886 -0.03870 -0.54624 D16 -1.36424 -0.00017 0.00000 -0.00706 -0.00702 -1.37126 D17 -1.72609 -0.00010 0.00000 -0.00511 -0.00515 -1.73124 D18 -1.38826 -0.00077 0.00000 -0.04437 -0.04446 -1.43272 D19 1.31399 -0.00125 0.00000 -0.03797 -0.03792 1.27607 D20 0.45729 -0.00022 0.00000 -0.00617 -0.00624 0.45105 D21 0.09545 -0.00015 0.00000 -0.00422 -0.00437 0.09108 D22 -2.67222 -0.00046 0.00000 -0.01549 -0.01551 -2.68773 D23 1.84799 -0.00002 0.00000 -0.00387 -0.00380 1.84420 D24 -2.03000 -0.00019 0.00000 -0.00545 -0.00563 -2.03562 D25 -1.77953 -0.00007 0.00000 -0.00231 -0.00235 -1.78187 D26 -2.62435 -0.00018 0.00000 -0.00750 -0.00757 -2.63192 D27 2.59114 -0.00004 0.00000 0.00082 0.00062 2.59177 D28 1.93040 -0.00012 0.00000 -0.00001 -0.00049 1.92991 D29 -1.65231 -0.00061 0.00000 -0.02253 -0.02281 -1.67511 D30 -2.54019 -0.00012 0.00000 -0.00432 -0.00446 -2.54465 D31 -2.99970 -0.00011 0.00000 -0.00452 -0.00467 -3.00438 D32 -2.12528 -0.00041 0.00000 -0.01259 -0.01276 -2.13804 D33 -1.17093 -0.00044 0.00000 -0.01690 -0.01706 -1.18799 D34 -2.05882 0.00005 0.00000 0.00131 0.00129 -2.05753 D35 -2.51833 0.00007 0.00000 0.00111 0.00108 -2.51725 D36 -1.64391 -0.00024 0.00000 -0.00696 -0.00701 -1.65092 D37 -2.19526 -0.00051 0.00000 -0.01874 -0.01887 -2.21413 D38 -3.08314 -0.00001 0.00000 -0.00053 -0.00052 -3.08367 D39 2.74053 0.00000 0.00000 -0.00073 -0.00073 2.73980 D40 -2.66823 -0.00031 0.00000 -0.00880 -0.00882 -2.67706 D41 -3.04839 0.00069 0.00000 0.04116 0.04111 -3.00728 D42 0.53277 0.00118 0.00000 0.03479 0.03461 0.56738 D43 1.39677 0.00014 0.00000 0.00248 0.00242 1.39919 D44 1.76429 0.00006 0.00000 -0.00003 0.00001 1.76430 D45 -0.39427 -0.00050 0.00000 0.00443 0.00447 -0.38980 D46 -3.09630 -0.00002 0.00000 -0.00194 -0.00203 -3.09833 D47 -2.23230 -0.00106 0.00000 -0.03425 -0.03422 -2.26652 D48 -1.86477 -0.00114 0.00000 -0.03676 -0.03664 -1.90141 D49 1.41428 0.00071 0.00000 0.04209 0.04216 1.45644 D50 -1.28774 0.00120 0.00000 0.03572 0.03565 -1.25209 D51 -0.42374 0.00016 0.00000 0.00341 0.00347 -0.42027 D52 -0.05622 0.00008 0.00000 0.00090 0.00105 -0.05517 D53 -1.84946 0.00007 0.00000 0.00343 0.00343 -1.84603 D54 2.65345 0.00046 0.00000 0.01659 0.01658 2.67003 D55 2.04951 0.00017 0.00000 0.00435 0.00451 2.05402 D56 2.64453 0.00016 0.00000 0.00644 0.00650 2.65103 D57 1.79805 0.00005 0.00000 0.00132 0.00135 1.79940 D58 -1.90578 0.00008 0.00000 -0.00156 -0.00110 -1.90688 D59 1.64127 0.00061 0.00000 0.02330 0.02358 1.66485 D60 2.52834 0.00011 0.00000 0.00494 0.00509 2.53343 D61 2.99134 0.00011 0.00000 0.00465 0.00480 2.99614 D62 2.09319 0.00046 0.00000 0.01524 0.01541 2.10861 D63 2.22039 0.00047 0.00000 0.01704 0.01717 2.23756 D64 3.10747 -0.00003 0.00000 -0.00133 -0.00132 3.10614 D65 -2.71272 -0.00003 0.00000 -0.00162 -0.00162 -2.71434 D66 2.67232 0.00032 0.00000 0.00898 0.00899 2.68131 D67 1.19478 0.00042 0.00000 0.01544 0.01559 1.21037 D68 2.08185 -0.00008 0.00000 -0.00293 -0.00290 2.07895 D69 2.54485 -0.00008 0.00000 -0.00322 -0.00320 2.54165 D70 1.64671 0.00026 0.00000 0.00738 0.00742 1.65412 D71 2.01088 0.00019 0.00000 0.00637 0.00634 2.01722 D72 1.64867 0.00025 0.00000 0.00655 0.00660 1.65527 D73 2.66880 0.00036 0.00000 0.00997 0.01000 2.67880 D74 2.09529 0.00051 0.00000 0.01632 0.01649 2.11178 D75 1.21966 0.00030 0.00000 0.01091 0.01100 1.23066 D76 2.23979 0.00041 0.00000 0.01433 0.01441 2.25420 D77 1.66629 0.00055 0.00000 0.02069 0.02089 1.68717 D78 2.08979 -0.00012 0.00000 -0.00489 -0.00485 2.08494 D79 3.10992 -0.00002 0.00000 -0.00147 -0.00145 3.10847 D80 2.53642 0.00013 0.00000 0.00488 0.00503 2.54145 D81 2.55377 -0.00014 0.00000 -0.00546 -0.00540 2.54837 D82 -2.70929 -0.00003 0.00000 -0.00204 -0.00199 -2.71128 D83 3.00039 0.00011 0.00000 0.00432 0.00449 3.00488 D84 0.91036 -0.00013 0.00000 -0.00490 -0.00486 0.90550 D85 -2.66041 -0.00036 0.00000 -0.01031 -0.01036 -2.67077 D86 -2.11923 -0.00048 0.00000 -0.01444 -0.01462 -2.13385 D87 -2.21059 -0.00045 0.00000 -0.01664 -0.01671 -2.22730 D88 -1.66941 -0.00058 0.00000 -0.02077 -0.02097 -1.69038 D89 -3.08155 -0.00003 0.00000 -0.00078 -0.00081 -3.08235 D90 -2.54036 -0.00016 0.00000 -0.00491 -0.00507 -2.54543 D91 2.73887 -0.00001 0.00000 -0.00017 -0.00022 2.73866 D92 -3.00313 -0.00013 0.00000 -0.00430 -0.00448 -3.00761 D93 -0.89140 0.00008 0.00000 0.00341 0.00336 -0.88804 D94 -3.12539 -0.00005 0.00000 -0.00183 -0.00189 -3.12728 D95 -1.71848 0.00024 0.00000 0.00652 0.00649 -1.71199 D96 1.74108 -0.00027 0.00000 -0.00822 -0.00823 1.73286 D97 -3.13519 0.00001 0.00000 0.00013 0.00016 -3.13503 D98 -0.41465 0.00015 0.00000 0.00250 0.00257 -0.41208 D99 -0.04953 0.00009 0.00000 0.00079 0.00088 -0.04866 D100 1.46034 0.00060 0.00000 0.03542 0.03548 1.49583 D101 -1.26274 0.00109 0.00000 0.03109 0.03106 -1.23169 D102 -2.25408 -0.00096 0.00000 -0.03001 -0.02997 -2.28405 D103 -1.88896 -0.00101 0.00000 -0.03173 -0.03166 -1.92063 D104 -0.37909 -0.00051 0.00000 0.00291 0.00294 -0.37614 D105 -3.10217 -0.00001 0.00000 -0.00143 -0.00149 -3.10366 D106 1.37814 0.00021 0.00000 0.00685 0.00679 1.38493 D107 1.74326 0.00016 0.00000 0.00513 0.00510 1.74835 D108 -3.03005 0.00067 0.00000 0.03977 0.03970 -2.99035 D109 0.53005 0.00116 0.00000 0.03543 0.03527 0.56532 D110 -0.41496 -0.00017 0.00000 -0.00434 -0.00445 -0.41942 D111 0.44984 -0.00020 0.00000 -0.00520 -0.00526 0.44457 D112 0.09164 -0.00015 0.00000 -0.00428 -0.00438 0.08726 D113 -1.43472 -0.00063 0.00000 -0.03699 -0.03706 -1.47178 D114 1.28854 -0.00112 0.00000 -0.03265 -0.03263 1.25590 D115 -2.22329 -0.00020 0.00000 -0.00797 -0.00794 -2.23124 D116 -1.35849 -0.00024 0.00000 -0.00883 -0.00875 -1.36725 D117 -1.71669 -0.00018 0.00000 -0.00792 -0.00787 -1.72456 D118 3.04014 -0.00066 0.00000 -0.04063 -0.04055 2.99958 D119 -0.51979 -0.00115 0.00000 -0.03629 -0.03612 -0.55592 D120 1.39606 0.00099 0.00000 0.03177 0.03169 1.42775 D121 2.26086 0.00095 0.00000 0.03091 0.03088 2.29174 D122 1.90266 0.00101 0.00000 0.03183 0.03176 1.93443 D123 0.37631 0.00053 0.00000 -0.00089 -0.00092 0.37539 D124 3.09956 0.00004 0.00000 0.00345 0.00351 3.10307 Item Value Threshold Converged? Maximum Force 0.002969 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.088725 0.001800 NO RMS Displacement 0.010342 0.001200 NO Predicted change in Energy=-2.901872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.383390 0.048196 1.293548 2 6 0 1.490239 -0.814851 0.881561 3 1 0 1.995751 -0.295908 1.675493 4 1 0 2.013072 -1.673242 0.501574 5 6 0 -0.567704 -1.398230 -0.224965 6 1 0 -0.164791 -2.299583 -0.651506 7 1 0 -1.638241 -1.316695 -0.279062 8 6 0 0.109408 -0.773971 0.808695 9 1 0 1.778972 -0.932639 -2.167796 10 6 0 -0.115743 -0.117503 -1.733065 11 1 0 -0.609985 -0.636261 -2.534477 12 1 0 -0.649838 0.736297 -1.356644 13 6 0 1.930030 0.482652 -0.614684 14 1 0 1.504730 1.364423 -0.170281 15 1 0 3.001893 0.424165 -0.557645 16 6 0 1.266881 -0.137770 -1.658900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.103585 0.000000 3 H 2.434051 1.074790 0.000000 4 H 3.055095 1.074514 1.809816 0.000000 5 C 2.105232 2.408290 3.376116 2.695162 0.000000 6 H 3.056646 2.700712 3.754674 2.542634 1.075506 7 H 2.431189 3.374356 4.250670 3.750814 1.074999 8 C 1.074193 1.383356 2.130299 2.127663 1.384425 9 H 4.197469 3.065260 3.901703 2.780078 3.081924 10 C 3.042939 3.146703 4.013540 3.456269 2.029507 11 H 3.895331 4.013994 4.962817 4.144077 2.432331 12 H 2.750999 3.463459 4.154329 4.043507 2.417365 13 C 3.030184 2.028714 2.419791 2.429158 3.150917 14 H 2.727682 2.419880 2.530748 3.152335 3.454016 15 H 3.876650 2.427256 2.552985 2.549280 4.021670 16 C 3.387466 2.638611 3.416787 2.753566 2.647760 6 7 8 9 10 6 H 0.000000 7 H 1.809928 0.000000 8 C 2.129522 2.128859 0.000000 9 H 2.818845 3.923284 3.416448 0.000000 10 C 2.435909 2.422847 2.634803 2.107933 0.000000 11 H 2.551553 2.570447 3.422469 2.435038 1.075010 12 H 3.154213 2.520496 2.747009 3.056539 1.075139 13 C 3.482882 4.010343 2.630547 2.106662 2.407520 14 H 4.055098 4.132614 2.734602 3.056431 2.695243 15 H 4.177978 4.963773 3.415975 2.434962 3.375600 16 C 2.781720 3.425427 2.798843 1.073792 1.384760 11 12 13 14 15 11 H 0.000000 12 H 1.809087 0.000000 13 C 3.374796 2.696398 0.000000 14 H 3.750224 2.538536 1.075125 0.000000 15 H 4.251827 3.751129 1.074972 1.809872 0.000000 16 C 2.130201 2.128183 1.383863 2.128178 2.130446 16 16 C 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 1 0 -1.565863 0.188362 -1.364526 2 6 0 -0.838259 1.306409 0.262013 3 1 0 -1.006139 2.257058 -0.210486 4 1 0 -0.709784 1.350961 1.327888 5 6 0 -1.117866 -1.085566 0.250530 6 1 0 -1.023774 -1.172193 1.318404 7 1 0 -1.495131 -1.965296 -0.238723 8 6 0 -1.351774 0.157454 -0.312337 9 1 0 1.613075 -0.176314 1.352109 10 6 0 0.836866 -1.308112 -0.247864 11 1 0 1.015481 -2.253766 0.231179 12 1 0 0.704279 -1.364643 -1.313298 13 6 0 1.109669 1.083874 -0.259267 14 1 0 0.983147 1.158505 -1.324310 15 1 0 1.495712 1.970799 0.209669 16 6 0 1.359530 -0.152971 0.308941 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5663893 4.1449885 2.5289662 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.0348629578 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.616054886 A.U. after 13 cycles Convg = 0.2325D-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 1 -0.002469697 -0.002493616 0.005764177 2 6 -0.000557870 0.006078491 -0.000265820 3 1 -0.000183727 -0.001404647 0.001509993 4 1 -0.000103026 -0.000142618 0.001080324 5 6 -0.001625833 0.005443880 -0.001287787 6 1 -0.000586325 0.000712511 0.000490972 7 1 -0.000454536 -0.001594080 0.001147502 8 6 -0.002598652 -0.002962666 0.005972954 9 1 0.002085991 0.001860662 -0.004904096 10 6 0.000520943 -0.005549430 0.000305370 11 1 0.000074806 0.001212425 -0.001207541 12 1 0.000327853 -0.000215696 -0.001206541 13 6 0.002052717 -0.005218791 0.000802259 14 1 0.001016576 -0.000028039 -0.000961356 15 1 0.000422871 0.001475628 -0.001236882 16 6 0.002077910 0.002825986 -0.006003528 ------------------------------------------------------------------- Cartesian Forces: Max 0.006078491 RMS 0.002631979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002077270 RMS 0.000415514 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03323 0.00262 0.00361 0.00517 0.00672 Eigenvalues --- 0.00722 0.00800 0.00885 0.00886 0.00919 Eigenvalues --- 0.00990 0.01060 0.01179 0.01235 0.01288 Eigenvalues --- 0.01451 0.01576 0.01751 0.02087 0.02816 Eigenvalues --- 0.03082 0.04134 0.04309 0.04602 0.04742 Eigenvalues --- 0.05387 0.05652 0.05815 0.13758 0.18060 Eigenvalues --- 0.18480 0.18867 0.19830 0.22564 0.23650 Eigenvalues --- 0.24241 0.25211 0.27272 0.29619 0.30054 Eigenvalues --- 0.30656 0.31046 Eigenvectors required to have negative eigenvalues: R9 R19 R10 R23 R21 1 -0.28871 0.26971 -0.20530 0.18966 0.18288 R11 R7 R17 R38 R35 1 -0.14889 0.14060 -0.14060 0.13560 -0.13541 RFO step: Lambda0=2.872184088D-11 Lambda=-4.03618999D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.01042965 RMS(Int)= 0.00017999 Iteration 2 RMS(Cart)= 0.00008888 RMS(Int)= 0.00013566 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02993 -0.00039 0.00000 0.00124 0.00213 2.03207 R2 5.75032 0.00150 0.00000 0.09858 0.09833 5.84865 R3 5.72622 0.00154 0.00000 0.10145 0.10114 5.82735 R4 6.40138 0.00208 0.00000 0.12286 0.12275 6.52414 R5 2.03106 -0.00002 0.00000 0.00082 0.00084 2.03190 R6 2.03054 0.00006 0.00000 0.00008 0.00003 2.03057 R7 2.61416 0.00021 0.00000 0.00447 0.00453 2.61870 R8 5.79250 0.00132 0.00000 0.08264 0.08239 5.87489 R9 3.83371 -0.00048 0.00000 -0.01911 -0.01901 3.81471 R10 4.57291 -0.00071 0.00000 -0.02756 -0.02755 4.54536 R11 4.58685 0.00031 0.00000 0.01448 0.01447 4.60132 R12 4.98625 0.00055 0.00000 0.01879 0.01879 5.00504 R13 4.57274 0.00042 0.00000 0.01863 0.01857 4.59131 R14 5.20349 0.00023 0.00000 0.00849 0.00856 5.21205 R15 2.03241 -0.00007 0.00000 -0.00067 -0.00064 2.03177 R16 2.03145 -0.00004 0.00000 0.00078 0.00081 2.03227 R17 2.61618 0.00015 0.00000 0.00413 0.00423 2.62042 R18 5.82399 0.00121 0.00000 0.07696 0.07677 5.90076 R19 3.83521 -0.00048 0.00000 -0.01972 -0.01964 3.81558 R20 4.59644 0.00030 0.00000 0.01120 0.01117 4.60761 R21 4.56816 -0.00069 0.00000 -0.02701 -0.02701 4.54115 R22 5.00354 0.00048 0.00000 0.01510 0.01514 5.01869 R23 4.60320 -0.00089 0.00000 -0.03807 -0.03808 4.56512 R24 5.25669 0.00006 0.00000 -0.00353 -0.00349 5.25319 R25 4.57852 0.00036 0.00000 0.01615 0.01609 4.59460 R26 6.45615 0.00193 0.00000 0.10736 0.10740 6.56355 R27 4.97906 0.00062 0.00000 0.02309 0.02313 5.00218 R28 5.19110 0.00042 0.00000 0.01687 0.01692 5.20801 R29 4.97101 0.00064 0.00000 0.02350 0.02353 4.99455 R30 5.16765 0.00043 0.00000 0.01861 0.01866 5.18631 R31 5.28905 0.00147 0.00000 0.05507 0.05525 5.34430 R32 2.02917 -0.00025 0.00000 0.00141 0.00199 2.03117 R33 2.03147 -0.00003 0.00000 0.00079 0.00079 2.03227 R34 2.03172 0.00001 0.00000 -0.00047 -0.00048 2.03123 R35 2.61682 0.00019 0.00000 0.00393 0.00399 2.62080 R36 2.03169 0.00003 0.00000 -0.00050 -0.00051 2.03118 R37 2.03140 -0.00004 0.00000 0.00076 0.00076 2.03216 R38 2.61512 0.00022 0.00000 0.00425 0.00430 2.61942 A1 0.81522 -0.00019 0.00000 -0.01475 -0.01450 0.80072 A2 2.00214 -0.00015 0.00000 -0.00703 -0.00710 1.99504 A3 2.08762 -0.00009 0.00000 -0.00342 -0.00395 2.08366 A4 2.35902 0.00026 0.00000 0.00709 0.00717 2.36620 A5 1.45397 0.00045 0.00000 0.01847 0.01852 1.47250 A6 1.46923 0.00045 0.00000 0.01834 0.01838 1.48761 A7 2.24865 0.00045 0.00000 0.01798 0.01795 2.26660 A8 2.08365 -0.00012 0.00000 -0.00470 -0.00465 2.07900 A9 1.12815 0.00002 0.00000 0.00362 0.00372 1.13187 A10 1.71593 -0.00025 0.00000 -0.00913 -0.00917 1.70676 A11 2.16857 -0.00016 0.00000 -0.00604 -0.00608 2.16249 A12 1.46568 -0.00017 0.00000 -0.00631 -0.00631 1.45937 A13 2.18380 0.00038 0.00000 0.01589 0.01587 2.19967 A14 0.75313 -0.00027 0.00000 -0.01410 -0.01415 0.73899 A15 1.16106 -0.00019 0.00000 -0.01075 -0.01082 1.15024 A16 0.89065 -0.00019 0.00000 -0.01114 -0.01111 0.87954 A17 0.76532 0.00000 0.00000 -0.00058 -0.00065 0.76467 A18 0.86442 0.00000 0.00000 -0.00055 -0.00061 0.86380 A19 0.86433 -0.00007 0.00000 -0.00307 -0.00315 0.86118 A20 2.00059 -0.00012 0.00000 -0.00614 -0.00609 1.99449 A21 2.08379 -0.00014 0.00000 -0.00479 -0.00474 2.07905 A22 1.14982 -0.00002 0.00000 -0.00126 -0.00119 1.14863 A23 1.46307 -0.00015 0.00000 -0.00792 -0.00791 1.45516 A24 2.17375 -0.00016 0.00000 -0.00871 -0.00874 2.16501 A25 2.08339 -0.00010 0.00000 -0.00272 -0.00326 2.08012 A26 2.36755 0.00022 0.00000 0.00541 0.00548 2.37303 A27 1.48183 0.00041 0.00000 0.01574 0.01580 1.49762 A28 1.44611 0.00044 0.00000 0.01867 0.01871 1.46482 A29 2.24804 0.00043 0.00000 0.01744 0.01741 2.26545 A30 2.18484 0.00040 0.00000 0.01656 0.01655 2.20139 A31 0.74757 -0.00026 0.00000 -0.01321 -0.01326 0.73432 A32 0.88582 -0.00019 0.00000 -0.01026 -0.01023 0.87559 A33 1.15639 -0.00018 0.00000 -0.00996 -0.01002 1.14637 A34 0.76452 -0.00001 0.00000 -0.00029 -0.00034 0.76418 A35 0.86149 -0.00007 0.00000 -0.00238 -0.00245 0.85904 A36 0.86277 0.00000 0.00000 -0.00017 -0.00022 0.86254 A37 2.04515 0.00002 0.00000 0.00572 0.00588 2.05104 A38 2.04626 0.00004 0.00000 0.00567 0.00588 2.05214 A39 2.28230 0.00042 0.00000 0.03546 0.03554 2.31784 A40 1.37780 0.00068 0.00000 0.04567 0.04577 1.42356 A41 1.36654 0.00069 0.00000 0.04721 0.04728 1.41382 A42 2.11087 -0.00013 0.00000 -0.00507 -0.00553 2.10534 A43 1.71477 -0.00038 0.00000 -0.01544 -0.01550 1.69927 A44 1.91097 -0.00045 0.00000 -0.01845 -0.01850 1.89247 A45 1.72127 -0.00040 0.00000 -0.01685 -0.01689 1.70439 A46 1.91227 -0.00046 0.00000 -0.01916 -0.01922 1.89305 A47 0.66466 -0.00024 0.00000 -0.01161 -0.01152 0.65313 A48 1.01674 -0.00032 0.00000 -0.01495 -0.01488 1.00185 A49 0.66413 -0.00024 0.00000 -0.01159 -0.01150 0.65264 A50 1.01817 -0.00031 0.00000 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A69 1.44121 -0.00006 0.00000 -0.00136 -0.00134 1.43988 A70 2.19943 0.00031 0.00000 0.01211 0.01207 2.21149 A71 2.26298 0.00036 0.00000 0.01334 0.01329 2.27627 A72 1.99965 -0.00013 0.00000 -0.00647 -0.00649 1.99316 A73 2.08508 -0.00009 0.00000 -0.00281 -0.00314 2.08194 A74 2.08159 -0.00013 0.00000 -0.00438 -0.00443 2.07716 A75 0.76460 -0.00033 0.00000 -0.01705 -0.01711 0.74749 A76 0.90026 -0.00025 0.00000 -0.01402 -0.01397 0.88629 A77 1.10993 0.00013 0.00000 0.00817 0.00829 1.11822 A78 2.37465 0.00015 0.00000 0.00240 0.00253 2.37718 A79 0.86713 -0.00009 0.00000 -0.00401 -0.00412 0.86302 A80 1.45395 -0.00009 0.00000 -0.00302 -0.00299 1.45096 A81 1.47585 0.00040 0.00000 0.01643 0.01649 1.49233 A82 2.19311 0.00033 0.00000 0.01313 0.01307 2.20618 A83 2.25933 0.00038 0.00000 0.01493 0.01489 2.27422 A84 2.00108 -0.00014 0.00000 -0.00677 -0.00680 1.99428 A85 2.08293 -0.00014 0.00000 -0.00478 -0.00484 2.07808 A86 2.08686 -0.00008 0.00000 -0.00304 -0.00342 2.08344 A87 0.66998 -0.00028 0.00000 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2.05525 A106 2.04986 0.00003 0.00000 0.00452 0.00468 2.05454 A107 2.10867 -0.00012 0.00000 -0.00427 -0.00462 2.10405 D1 2.05087 0.00017 0.00000 0.00533 0.00552 2.05640 D2 1.80134 0.00005 0.00000 0.00125 0.00126 1.80260 D3 2.64672 0.00019 0.00000 0.00825 0.00837 2.65509 D4 2.69002 0.00026 0.00000 0.01115 0.01097 2.70099 D5 -1.86093 0.00015 0.00000 0.00852 0.00840 -1.85253 D6 -2.02920 -0.00022 0.00000 -0.00809 -0.00830 -2.03750 D7 -2.62316 -0.00023 0.00000 -0.01096 -0.01109 -2.63425 D8 1.85954 -0.00015 0.00000 -0.00871 -0.00860 1.85094 D9 -2.69629 -0.00028 0.00000 -0.01159 -0.01144 -2.70772 D10 0.39820 0.00017 0.00000 -0.01619 -0.01627 0.38192 D11 3.10699 0.00003 0.00000 0.00131 0.00136 3.10835 D12 2.28197 0.00071 0.00000 0.02837 0.02835 2.31032 D13 1.92199 0.00075 0.00000 0.03003 0.02997 1.95196 D14 3.02816 -0.00065 0.00000 -0.05098 -0.05101 2.97714 D15 -0.54624 -0.00079 0.00000 -0.03348 -0.03338 -0.57962 D16 -1.37126 -0.00010 0.00000 -0.00642 -0.00639 -1.37765 D17 -1.73124 -0.00007 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0.00007 0.00000 0.00372 0.00369 -1.84234 D54 2.67003 0.00033 0.00000 0.01521 0.01513 2.68516 D55 2.05402 0.00016 0.00000 0.00510 0.00525 2.05927 D56 2.65103 0.00015 0.00000 0.00741 0.00748 2.65852 D57 1.79940 0.00006 0.00000 0.00214 0.00215 1.80155 D58 -1.90688 0.00013 0.00000 -0.00007 0.00044 -1.90644 D59 1.66485 0.00052 0.00000 0.02513 0.02543 1.69028 D60 2.53343 0.00011 0.00000 0.00585 0.00599 2.53943 D61 2.99614 0.00010 0.00000 0.00528 0.00542 3.00156 D62 2.10861 0.00034 0.00000 0.01553 0.01565 2.12426 D63 2.23756 0.00038 0.00000 0.01799 0.01814 2.25570 D64 3.10614 -0.00003 0.00000 -0.00128 -0.00129 3.10485 D65 -2.71434 -0.00004 0.00000 -0.00185 -0.00186 -2.71620 D66 2.68131 0.00021 0.00000 0.00839 0.00837 2.68968 D67 1.21037 0.00036 0.00000 0.01717 0.01733 1.22770 D68 2.07895 -0.00005 0.00000 -0.00211 -0.00210 2.07685 D69 2.54165 -0.00006 0.00000 -0.00268 -0.00268 2.53898 D70 1.65412 0.00018 0.00000 0.00757 0.00756 1.66168 D71 2.01722 0.00013 0.00000 0.00490 0.00490 2.02212 D72 1.65527 0.00018 0.00000 0.00683 0.00683 1.66210 D73 2.67880 0.00024 0.00000 0.00929 0.00928 2.68808 D74 2.11178 0.00036 0.00000 0.01578 0.01589 2.12767 D75 1.23066 0.00026 0.00000 0.01188 0.01197 1.24263 D76 2.25420 0.00031 0.00000 0.01434 0.01442 2.26861 D77 1.68717 0.00044 0.00000 0.02082 0.02102 1.70820 D78 2.08494 -0.00008 0.00000 -0.00413 -0.00411 2.08083 D79 3.10847 -0.00003 0.00000 -0.00167 -0.00166 3.10681 D80 2.54145 0.00010 0.00000 0.00481 0.00494 2.54639 D81 2.54837 -0.00010 0.00000 -0.00496 -0.00492 2.54345 D82 -2.71128 -0.00004 0.00000 -0.00250 -0.00247 -2.71375 D83 3.00488 0.00008 0.00000 0.00398 0.00414 3.00902 D84 0.90550 -0.00008 0.00000 -0.00304 -0.00302 0.90248 D85 -2.67077 -0.00024 0.00000 -0.01015 -0.01015 -2.68092 D86 -2.13385 -0.00034 0.00000 -0.01342 -0.01355 -2.14740 D87 -2.22730 -0.00036 0.00000 -0.01768 -0.01776 -2.24506 D88 -1.69038 -0.00046 0.00000 -0.02094 -0.02115 -1.71153 D89 -3.08235 -0.00002 0.00000 -0.00163 -0.00163 -3.08398 D90 -2.54543 -0.00012 0.00000 -0.00489 -0.00502 -2.55045 D91 2.73866 0.00001 0.00000 -0.00084 -0.00087 2.73779 D92 -3.00761 -0.00010 0.00000 -0.00410 -0.00426 -3.01187 D93 -0.88804 0.00005 0.00000 0.00075 0.00073 -0.88731 D94 -3.12728 -0.00004 0.00000 -0.00228 -0.00233 -3.12961 D95 -1.71199 0.00017 0.00000 0.00617 0.00612 -1.70586 D96 1.73286 -0.00021 0.00000 -0.00862 -0.00860 1.72426 D97 -3.13503 0.00001 0.00000 -0.00017 -0.00015 -3.13518 D98 -0.41208 0.00008 0.00000 0.00213 0.00217 -0.40991 D99 -0.04866 0.00005 0.00000 0.00041 0.00045 -0.04820 D100 1.49583 0.00053 0.00000 0.03989 0.03995 1.53578 D101 -1.23169 0.00071 0.00000 0.02610 0.02609 -1.20560 D102 -2.28405 -0.00064 0.00000 -0.02505 -0.02503 -2.30908 D103 -1.92063 -0.00068 0.00000 -0.02677 -0.02674 -1.94737 D104 -0.37614 -0.00020 0.00000 0.01270 0.01275 -0.36339 D105 -3.10366 -0.00002 0.00000 -0.00108 -0.00111 -3.10476 D106 1.38493 0.00012 0.00000 0.00534 0.00528 1.39021 D107 1.74835 0.00009 0.00000 0.00361 0.00357 1.75192 D108 -2.99035 0.00057 0.00000 0.04309 0.04306 -2.94729 D109 0.56532 0.00074 0.00000 0.02931 0.02920 0.59452 D110 -0.41942 -0.00012 0.00000 -0.00454 -0.00461 -0.42403 D111 0.44457 -0.00013 0.00000 -0.00617 -0.00621 0.43836 D112 0.08726 -0.00010 0.00000 -0.00547 -0.00552 0.08173 D113 -1.47178 -0.00056 0.00000 -0.04269 -0.04276 -1.51455 D114 1.25590 -0.00073 0.00000 -0.02891 -0.02892 1.22699 D115 -2.23124 -0.00013 0.00000 -0.00590 -0.00586 -2.23710 D116 -1.36725 -0.00014 0.00000 -0.00753 -0.00746 -1.37471 D117 -1.72456 -0.00010 0.00000 -0.00683 -0.00677 -1.73134 D118 2.99958 -0.00056 0.00000 -0.04405 -0.04401 2.95557 D119 -0.55592 -0.00074 0.00000 -0.03027 -0.03016 -0.58608 D120 1.42775 0.00066 0.00000 0.02718 0.02714 1.45489 D121 2.29174 0.00065 0.00000 0.02555 0.02554 2.31728 D122 1.93443 0.00068 0.00000 0.02625 0.02623 1.96065 D123 0.37539 0.00022 0.00000 -0.01097 -0.01101 0.36437 D124 3.10307 0.00005 0.00000 0.00281 0.00283 3.10591 Item Value Threshold Converged? Maximum Force 0.002077 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.091514 0.001800 NO RMS Displacement 0.010441 0.001200 NO Predicted change in Energy=-1.926181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.402871 0.021464 1.341975 2 6 0 1.485656 -0.801495 0.884045 3 1 0 1.988450 -0.294355 1.687870 4 1 0 2.008535 -1.661604 0.507983 5 6 0 -0.571657 -1.385486 -0.223864 6 1 0 -0.167911 -2.286083 -0.650361 7 1 0 -1.643960 -1.317030 -0.268901 8 6 0 0.101538 -0.773694 0.822731 9 1 0 1.793170 -0.913339 -2.207542 10 6 0 -0.111715 -0.128551 -1.735616 11 1 0 -0.605224 -0.637500 -2.544299 12 1 0 -0.643744 0.728472 -1.364361 13 6 0 1.935413 0.470346 -0.617657 14 1 0 1.513355 1.356088 -0.178749 15 1 0 3.008613 0.421682 -0.569659 16 6 0 1.273637 -0.139834 -1.671750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.110330 0.000000 3 H 2.436760 1.075233 0.000000 4 H 3.056655 1.074530 1.806075 0.000000 5 C 2.111835 2.408536 3.376305 2.696151 0.000000 6 H 3.057675 2.700497 3.752891 2.543354 1.075167 7 H 2.434499 3.374842 4.250790 3.750067 1.075429 8 C 1.075323 1.385754 2.130415 2.126991 1.386666 9 H 4.277327 3.108857 3.949116 2.824953 3.122548 10 C 3.094970 3.141190 4.019757 3.446658 2.019115 11 H 3.946936 4.018982 4.975555 4.146921 2.438243 12 H 2.807514 3.454052 4.158213 4.031466 2.403071 13 C 3.083703 2.018656 2.429617 2.411975 3.143976 14 H 2.786709 2.405299 2.536523 3.134210 3.444639 15 H 3.930997 2.434916 2.578736 2.549813 4.025389 16 C 3.452425 2.648554 3.438296 2.758096 2.655774 6 7 8 9 10 6 H 0.000000 7 H 1.806459 0.000000 8 C 2.128361 2.129234 0.000000 9 H 2.855710 3.966756 3.473281 0.000000 10 C 2.415757 2.431360 2.647041 2.113574 0.000000 11 H 2.548739 2.591943 3.443102 2.437578 1.075429 12 H 3.134287 2.526765 2.755961 3.056967 1.074883 13 C 3.467411 4.016000 2.643000 2.112476 2.408162 14 H 4.039119 4.137913 2.744479 3.056894 2.696079 15 H 4.174782 4.975943 3.437842 2.437672 3.376190 16 C 2.779871 3.444728 2.828079 1.074847 1.386870 11 12 13 14 15 11 H 0.000000 12 H 1.805441 0.000000 13 C 3.375516 2.697452 0.000000 14 H 3.749480 2.540208 1.074854 0.000000 15 H 4.252163 3.750384 1.075375 1.806024 0.000000 16 C 2.130524 2.127157 1.386138 2.127040 2.130738 16 16 C 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 1 0 -1.655189 0.061151 -1.338039 2 6 0 -0.936497 1.233784 0.262558 3 1 0 -1.202984 2.167479 -0.199313 4 1 0 -0.799948 1.289897 1.326898 5 6 0 -1.018350 -1.173340 0.252657 6 1 0 -0.900742 -1.251445 1.318515 7 1 0 -1.343395 -2.080920 -0.223991 8 6 0 -1.379182 0.046697 -0.298842 9 1 0 1.688580 -0.047112 1.327109 10 6 0 0.936091 -1.235489 -0.250457 11 1 0 1.209221 -2.164176 0.218038 12 1 0 0.798871 -1.302363 -1.314445 13 6 0 1.012242 1.171448 -0.260415 14 1 0 0.871353 1.236793 -1.323990 15 1 0 1.343579 2.085818 0.198469 16 6 0 1.384138 -0.042287 0.296290 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5780485 4.1169141 2.5140774 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.7233930175 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.617969933 A.U. after 12 cycles Convg = 0.7103D-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 1 -0.001433348 -0.002243649 0.003696988 2 6 -0.000296858 0.003457030 0.000341420 3 1 -0.000088268 -0.000694260 0.000874275 4 1 -0.000075221 -0.000061424 0.000693338 5 6 -0.001239537 0.003097142 -0.000450043 6 1 -0.000391663 0.000482212 0.000315508 7 1 -0.000275524 -0.000932748 0.000587720 8 6 -0.001681034 -0.001083106 0.003300297 9 1 0.001212413 0.001578751 -0.003145336 10 6 0.000309214 -0.003045254 -0.000204922 11 1 0.000055771 0.000590128 -0.000672092 12 1 0.000182410 -0.000131220 -0.000755198 13 6 0.001489086 -0.002807867 0.000140545 14 1 0.000670758 0.000001942 -0.000576047 15 1 0.000281105 0.000735623 -0.000698293 16 6 0.001280698 0.001056702 -0.003448161 ------------------------------------------------------------------- Cartesian Forces: Max 0.003696988 RMS 0.001541126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001238143 RMS 0.000261148 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03309 0.00261 0.00360 0.00517 0.00672 Eigenvalues --- 0.00719 0.00798 0.00882 0.00882 0.00917 Eigenvalues --- 0.00989 0.01056 0.01198 0.01232 0.01284 Eigenvalues --- 0.01448 0.01572 0.01740 0.02070 0.02807 Eigenvalues --- 0.03053 0.04115 0.04288 0.04577 0.04709 Eigenvalues --- 0.05325 0.05645 0.05813 0.13701 0.17938 Eigenvalues --- 0.18352 0.18748 0.19762 0.22459 0.23599 Eigenvalues --- 0.24155 0.25131 0.27217 0.29501 0.29963 Eigenvalues --- 0.30545 0.30949 Eigenvectors required to have negative eigenvalues: R9 R19 R10 R23 R21 1 -0.28953 0.27053 -0.20555 0.18969 0.18316 R11 R7 R17 R38 R35 1 -0.14914 0.14270 -0.14261 0.13719 -0.13680 RFO step: Lambda0=1.074989268D-09 Lambda=-2.00453059D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.721 Iteration 1 RMS(Cart)= 0.01053743 RMS(Int)= 0.00018466 Iteration 2 RMS(Cart)= 0.00009126 RMS(Int)= 0.00013189 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03207 -0.00048 0.00000 0.00077 0.00177 2.03384 R2 5.84865 0.00092 0.00000 0.10263 0.10236 5.95101 R3 5.82735 0.00097 0.00000 0.10797 0.10759 5.93494 R4 6.52414 0.00124 0.00000 0.12119 0.12104 6.64518 R5 2.03190 0.00002 0.00000 0.00062 0.00060 2.03250 R6 2.03057 0.00002 0.00000 0.00002 -0.00001 2.03056 R7 2.61870 0.00021 0.00000 0.00365 0.00365 2.62235 R8 5.87489 0.00084 0.00000 0.08656 0.08628 5.96117 R9 3.81471 -0.00023 0.00000 -0.00794 -0.00781 3.80690 R10 4.54536 -0.00039 0.00000 -0.01904 -0.01900 4.52636 R11 4.60132 0.00021 0.00000 0.01824 0.01827 4.61960 R12 5.00504 0.00039 0.00000 0.02203 0.02204 5.02709 R13 4.59131 0.00029 0.00000 0.02231 0.02231 4.61362 R14 5.21205 0.00017 0.00000 0.01248 0.01252 5.22457 R15 2.03177 -0.00007 0.00000 -0.00064 -0.00060 2.03117 R16 2.03227 -0.00002 0.00000 0.00059 0.00059 2.03286 R17 2.62042 0.00014 0.00000 0.00325 0.00331 2.62373 R18 5.90076 0.00076 0.00000 0.07873 0.07854 5.97930 R19 3.81558 -0.00024 0.00000 -0.00923 -0.00912 3.80645 R20 4.60761 0.00019 0.00000 0.01406 0.01408 4.62169 R21 4.54115 -0.00038 0.00000 -0.01794 -0.01792 4.52323 R22 5.01869 0.00034 0.00000 0.01726 0.01733 5.03601 R23 4.56512 -0.00053 0.00000 -0.02930 -0.02931 4.53581 R24 5.25319 0.00003 0.00000 -0.00161 -0.00160 5.25160 R25 4.59460 0.00024 0.00000 0.01951 0.01949 4.61409 R26 6.56355 0.00117 0.00000 0.10324 0.10329 6.66684 R27 5.00218 0.00042 0.00000 0.02514 0.02521 5.02739 R28 5.20801 0.00028 0.00000 0.01957 0.01958 5.22759 R29 4.99455 0.00045 0.00000 0.02681 0.02687 5.02142 R30 5.18631 0.00030 0.00000 0.02316 0.02317 5.20948 R31 5.34430 0.00091 0.00000 0.04988 0.05013 5.39442 R32 2.03117 -0.00031 0.00000 0.00100 0.00159 2.03276 R33 2.03227 -0.00001 0.00000 0.00059 0.00057 2.03284 R34 2.03123 0.00001 0.00000 -0.00044 -0.00044 2.03079 R35 2.62080 0.00018 0.00000 0.00312 0.00315 2.62395 R36 2.03118 0.00003 0.00000 -0.00043 -0.00044 2.03074 R37 2.03216 0.00000 0.00000 0.00050 0.00046 2.03263 R38 2.61942 0.00020 0.00000 0.00340 0.00341 2.62283 A1 0.80072 -0.00009 0.00000 -0.01471 -0.01445 0.78627 A2 1.99504 -0.00008 0.00000 -0.00622 -0.00627 1.98877 A3 2.08366 -0.00006 0.00000 -0.00275 -0.00315 2.08052 A4 2.36620 0.00014 0.00000 0.00415 0.00424 2.37044 A5 1.47250 0.00026 0.00000 0.01467 0.01472 1.48721 A6 1.48761 0.00026 0.00000 0.01627 0.01628 1.50389 A7 2.26660 0.00026 0.00000 0.01405 0.01402 2.28062 A8 2.07900 -0.00007 0.00000 -0.00350 -0.00339 2.07561 A9 1.13187 0.00004 0.00000 0.00493 0.00499 1.13686 A10 1.70676 -0.00016 0.00000 -0.01008 -0.01012 1.69664 A11 2.16249 -0.00010 0.00000 -0.00800 -0.00806 2.15444 A12 1.45937 -0.00011 0.00000 -0.00806 -0.00806 1.45130 A13 2.19967 0.00022 0.00000 0.01283 0.01281 2.21248 A14 0.73899 -0.00019 0.00000 -0.01526 -0.01527 0.72372 A15 1.15024 -0.00014 0.00000 -0.01261 -0.01266 1.13758 A16 0.87954 -0.00012 0.00000 -0.01222 -0.01214 0.86740 A17 0.76467 0.00000 0.00000 -0.00159 -0.00165 0.76301 A18 0.86380 0.00001 0.00000 -0.00146 -0.00151 0.86229 A19 0.86118 -0.00003 0.00000 -0.00377 -0.00383 0.85735 A20 1.99449 -0.00006 0.00000 -0.00553 -0.00546 1.98904 A21 2.07905 -0.00009 0.00000 -0.00362 -0.00352 2.07552 A22 1.14863 0.00000 0.00000 -0.00068 -0.00064 1.14799 A23 1.45516 -0.00010 0.00000 -0.00861 -0.00861 1.44655 A24 2.16501 -0.00011 0.00000 -0.01008 -0.01013 2.15489 A25 2.08012 -0.00006 0.00000 -0.00176 -0.00219 2.07794 A26 2.37303 0.00011 0.00000 0.00200 0.00210 2.37512 A27 1.49762 0.00023 0.00000 0.01310 0.01314 1.51076 A28 1.46482 0.00026 0.00000 0.01586 0.01589 1.48070 A29 2.26545 0.00025 0.00000 0.01389 0.01385 2.27930 A30 2.20139 0.00023 0.00000 0.01333 0.01333 2.21472 A31 0.73432 -0.00018 0.00000 -0.01392 -0.01393 0.72038 A32 0.87559 -0.00012 0.00000 -0.01104 -0.01098 0.86462 A33 1.14637 -0.00014 0.00000 -0.01147 -0.01152 1.13485 A34 0.76418 0.00000 0.00000 -0.00118 -0.00122 0.76296 A35 0.85904 -0.00003 0.00000 -0.00289 -0.00295 0.85609 A36 0.86254 0.00001 0.00000 -0.00096 -0.00100 0.86155 A37 2.05104 0.00004 0.00000 0.00648 0.00651 2.05755 A38 2.05214 0.00005 0.00000 0.00627 0.00634 2.05848 A39 2.31784 0.00032 0.00000 0.03899 0.03907 2.35691 A40 1.42356 0.00049 0.00000 0.04839 0.04849 1.47206 A41 1.41382 0.00050 0.00000 0.05081 0.05087 1.46469 A42 2.10534 -0.00008 0.00000 -0.00282 -0.00322 2.10212 A43 1.69927 -0.00021 0.00000 -0.01221 -0.01230 1.68698 A44 1.89247 -0.00025 0.00000 -0.01511 -0.01517 1.87730 A45 1.70439 -0.00022 0.00000 -0.01406 -0.01412 1.69027 A46 1.89305 -0.00026 0.00000 -0.01583 -0.01589 1.87716 A47 0.65313 -0.00016 0.00000 -0.01130 -0.01123 0.64191 A48 1.00185 -0.00021 0.00000 -0.01463 -0.01457 0.98728 A49 0.65264 -0.00015 0.00000 -0.01124 -0.01115 0.64148 A50 1.00308 -0.00020 0.00000 -0.01493 -0.01486 0.98822 A51 0.94525 -0.00004 0.00000 -0.00464 -0.00471 0.94054 A52 1.04677 -0.00004 0.00000 -0.00423 -0.00430 1.04246 A53 1.04557 -0.00003 0.00000 -0.00392 -0.00399 1.04158 A54 0.96008 -0.00001 0.00000 -0.00219 -0.00229 0.95779 A55 0.78121 -0.00008 0.00000 -0.00580 -0.00580 0.77541 A56 0.78272 -0.00008 0.00000 -0.00615 -0.00615 0.77657 A57 0.79369 -0.00008 0.00000 -0.01133 -0.01121 0.78248 A58 0.74399 -0.00025 0.00000 -0.01806 -0.01805 0.72594 A59 1.15314 -0.00021 0.00000 -0.01413 -0.01416 1.13899 A60 0.88220 -0.00017 0.00000 -0.01417 -0.01407 0.86813 A61 2.38548 0.00004 0.00000 -0.00357 -0.00343 2.38205 A62 1.12779 0.00012 0.00000 0.00862 0.00870 1.13649 A63 0.76378 -0.00001 0.00000 -0.00067 -0.00072 0.76306 A64 0.86323 -0.00002 0.00000 -0.00114 -0.00118 0.86205 A65 1.47512 0.00023 0.00000 0.01166 0.01168 1.48680 A66 2.14768 -0.00005 0.00000 -0.00176 -0.00179 2.14588 A67 0.86137 -0.00006 0.00000 -0.00408 -0.00416 0.85721 A68 1.50384 0.00021 0.00000 0.01053 0.01057 1.51441 A69 1.43988 -0.00004 0.00000 -0.00162 -0.00161 1.43826 A70 2.21149 0.00017 0.00000 0.00870 0.00867 2.22016 A71 2.27627 0.00020 0.00000 0.00929 0.00925 2.28552 A72 1.99316 -0.00007 0.00000 -0.00549 -0.00548 1.98768 A73 2.08194 -0.00006 0.00000 -0.00226 -0.00248 2.07946 A74 2.07716 -0.00007 0.00000 -0.00293 -0.00294 2.07423 A75 0.74749 -0.00024 0.00000 -0.01884 -0.01884 0.72865 A76 0.88629 -0.00016 0.00000 -0.01539 -0.01528 0.87102 A77 1.11822 0.00013 0.00000 0.01025 0.01031 1.12853 A78 2.37718 0.00007 0.00000 -0.00070 -0.00058 2.37660 A79 0.86302 -0.00004 0.00000 -0.00467 -0.00476 0.85826 A80 1.45096 -0.00007 0.00000 -0.00468 -0.00465 1.44631 A81 1.49233 0.00022 0.00000 0.01437 0.01440 1.50673 A82 2.20618 0.00018 0.00000 0.00997 0.00990 2.21608 A83 2.27422 0.00022 0.00000 0.01094 0.01090 2.28512 A84 1.99428 -0.00007 0.00000 -0.00598 -0.00598 1.98830 A85 2.07808 -0.00008 0.00000 -0.00335 -0.00336 2.07472 A86 2.08344 -0.00005 0.00000 -0.00241 -0.00266 2.08077 A87 0.65702 -0.00019 0.00000 -0.01307 -0.01297 0.64405 A88 1.00663 -0.00023 0.00000 -0.01625 -0.01618 0.99045 A89 0.65770 -0.00020 0.00000 -0.01315 -0.01305 0.64464 A90 1.00453 -0.00025 0.00000 -0.01539 -0.01534 0.98919 A91 2.35108 0.00016 0.00000 0.02508 0.02515 2.37623 A92 0.94265 -0.00003 0.00000 -0.00347 -0.00357 0.93908 A93 1.04035 -0.00002 0.00000 -0.00148 -0.00158 1.03877 A94 1.69757 -0.00019 0.00000 -0.01078 -0.01086 1.68671 A95 1.04198 -0.00001 0.00000 -0.00207 -0.00215 1.03983 A96 0.95429 0.00002 0.00000 0.00043 0.00036 0.95465 A97 0.78085 -0.00006 0.00000 -0.00523 -0.00523 0.77562 A98 1.43851 0.00040 0.00000 0.04040 0.04044 1.47895 A99 1.88288 -0.00020 0.00000 -0.01110 -0.01115 1.87173 A100 1.06407 -0.00023 0.00000 -0.01335 -0.01334 1.05073 A101 1.69472 -0.00019 0.00000 -0.01009 -0.01018 1.68455 A102 0.77839 -0.00008 0.00000 -0.00431 -0.00433 0.77406 A103 1.44869 0.00039 0.00000 0.03763 0.03768 1.48637 A104 1.88392 -0.00022 0.00000 -0.01114 -0.01121 1.87271 A105 2.05525 0.00003 0.00000 0.00475 0.00478 2.06003 A106 2.05454 0.00004 0.00000 0.00487 0.00492 2.05946 A107 2.10405 -0.00007 0.00000 -0.00207 -0.00236 2.10169 D1 2.05640 0.00016 0.00000 0.00615 0.00633 2.06272 D2 1.80260 0.00006 0.00000 0.00201 0.00200 1.80460 D3 2.65509 0.00017 0.00000 0.00926 0.00938 2.66447 D4 2.70099 0.00010 0.00000 0.00656 0.00639 2.70738 D5 -1.85253 0.00011 0.00000 0.00809 0.00794 -1.84459 D6 -2.03750 -0.00020 0.00000 -0.01057 -0.01081 -2.04831 D7 -2.63425 -0.00021 0.00000 -0.01384 -0.01402 -2.64827 D8 1.85094 -0.00011 0.00000 -0.00784 -0.00771 1.84323 D9 -2.70772 -0.00011 0.00000 -0.00643 -0.00627 -2.71399 D10 0.38192 -0.00003 0.00000 -0.02791 -0.02803 0.35390 D11 3.10835 0.00001 0.00000 -0.00012 -0.00011 3.10824 D12 2.31032 0.00040 0.00000 0.02170 0.02171 2.33202 D13 1.95196 0.00042 0.00000 0.02327 0.02326 1.97522 D14 2.97714 -0.00048 0.00000 -0.05474 -0.05484 2.92231 D15 -0.57962 -0.00043 0.00000 -0.02695 -0.02692 -0.60654 D16 -1.37765 -0.00004 0.00000 -0.00513 -0.00511 -1.38276 D17 -1.73601 -0.00002 0.00000 -0.00356 -0.00356 -1.73956 D18 -1.48488 -0.00053 0.00000 -0.05981 -0.05991 -1.54479 D19 1.24155 -0.00049 0.00000 -0.03202 -0.03200 1.20955 D20 0.44352 -0.00010 0.00000 -0.01020 -0.01018 0.43333 D21 0.08516 -0.00007 0.00000 -0.00863 -0.00863 0.07653 D22 -2.70057 -0.00014 0.00000 -0.00857 -0.00846 -2.70904 D23 1.84031 -0.00003 0.00000 -0.00294 -0.00282 1.83749 D24 -2.04269 -0.00015 0.00000 -0.00882 -0.00903 -2.05171 D25 -1.78567 -0.00006 0.00000 -0.00590 -0.00593 -1.79160 D26 -2.64102 -0.00015 0.00000 -0.01119 -0.01131 -2.65233 D27 2.59183 -0.00010 0.00000 -0.00012 -0.00040 2.59143 D28 1.92690 -0.00021 0.00000 -0.00589 -0.00650 1.92040 D29 -1.69916 -0.00038 0.00000 -0.02355 -0.02383 -1.72298 D30 -2.54930 -0.00005 0.00000 -0.00343 -0.00351 -2.55280 D31 -3.00907 -0.00003 0.00000 -0.00320 -0.00328 -3.01236 D32 -2.14984 -0.00016 0.00000 -0.00895 -0.00901 -2.15886 D33 -1.20770 -0.00031 0.00000 -0.02280 -0.02299 -1.23070 D34 -2.05784 0.00002 0.00000 -0.00268 -0.00267 -2.06052 D35 -2.51762 0.00004 0.00000 -0.00245 -0.00245 -2.52007 D36 -1.65839 -0.00010 0.00000 -0.00820 -0.00818 -1.66657 D37 -2.23474 -0.00032 0.00000 -0.02308 -0.02324 -2.25799 D38 -3.08488 0.00000 0.00000 -0.00296 -0.00292 -3.08780 D39 2.73853 0.00003 0.00000 -0.00273 -0.00270 2.73583 D40 -2.68543 -0.00011 0.00000 -0.00848 -0.00843 -2.69386 D41 -2.96132 0.00045 0.00000 0.04928 0.04934 -2.91198 D42 0.59569 0.00041 0.00000 0.02142 0.02138 0.61707 D43 1.39985 0.00001 0.00000 -0.00160 -0.00165 1.39820 D44 1.76262 -0.00002 0.00000 -0.00427 -0.00427 1.75835 D45 -0.37425 0.00002 0.00000 0.02618 0.02627 -0.34798 D46 -3.10042 -0.00002 0.00000 -0.00167 -0.00170 -3.10212 D47 -2.29627 -0.00042 0.00000 -0.02470 -0.02472 -2.32099 D48 -1.93350 -0.00045 0.00000 -0.02736 -0.02734 -1.96084 D49 1.50546 0.00050 0.00000 0.05489 0.05498 1.56044 D50 -1.22071 0.00045 0.00000 0.02704 0.02702 -1.19370 D51 -0.41656 0.00005 0.00000 0.00402 0.00399 -0.41257 D52 -0.05379 0.00002 0.00000 0.00135 0.00138 -0.05241 D53 -1.84234 0.00006 0.00000 0.00327 0.00322 -1.83912 D54 2.68516 0.00018 0.00000 0.01254 0.01240 2.69756 D55 2.05927 0.00013 0.00000 0.00545 0.00558 2.06486 D56 2.65852 0.00013 0.00000 0.00806 0.00814 2.66666 D57 1.80155 0.00005 0.00000 0.00281 0.00281 1.80435 D58 -1.90644 0.00016 0.00000 0.00135 0.00187 -1.90457 D59 1.69028 0.00039 0.00000 0.02585 0.02615 1.71643 D60 2.53943 0.00008 0.00000 0.00585 0.00596 2.54539 D61 3.00156 0.00006 0.00000 0.00482 0.00494 3.00650 D62 2.12426 0.00021 0.00000 0.01516 0.01524 2.13949 D63 2.25570 0.00029 0.00000 0.01876 0.01893 2.27463 D64 3.10485 -0.00002 0.00000 -0.00124 -0.00126 3.10359 D65 -2.71620 -0.00004 0.00000 -0.00226 -0.00228 -2.71849 D66 2.68968 0.00011 0.00000 0.00808 0.00801 2.69769 D67 1.22770 0.00028 0.00000 0.01857 0.01874 1.24644 D68 2.07685 -0.00003 0.00000 -0.00143 -0.00145 2.07540 D69 2.53898 -0.00005 0.00000 -0.00246 -0.00247 2.53651 D70 1.66168 0.00011 0.00000 0.00789 0.00783 1.66951 D71 2.02212 0.00008 0.00000 0.00330 0.00331 2.02544 D72 1.66210 0.00011 0.00000 0.00726 0.00721 1.66930 D73 2.68808 0.00013 0.00000 0.00883 0.00877 2.69685 D74 2.12767 0.00022 0.00000 0.01436 0.01441 2.14208 D75 1.24263 0.00019 0.00000 0.01228 0.01236 1.25499 D76 2.26861 0.00022 0.00000 0.01385 0.01393 2.28254 D77 1.70820 0.00030 0.00000 0.01938 0.01956 1.72776 D78 2.08083 -0.00005 0.00000 -0.00352 -0.00352 2.07731 D79 3.10681 -0.00003 0.00000 -0.00195 -0.00195 3.10486 D80 2.54639 0.00006 0.00000 0.00358 0.00368 2.55008 D81 2.54345 -0.00007 0.00000 -0.00478 -0.00476 2.53870 D82 -2.71375 -0.00004 0.00000 -0.00321 -0.00319 -2.71694 D83 3.00902 0.00004 0.00000 0.00231 0.00245 3.01147 D84 0.90248 -0.00004 0.00000 -0.00072 -0.00074 0.90174 D85 -2.68092 -0.00014 0.00000 -0.01048 -0.01044 -2.69137 D86 -2.14740 -0.00019 0.00000 -0.01052 -0.01059 -2.15799 D87 -2.24506 -0.00026 0.00000 -0.01935 -0.01943 -2.26449 D88 -1.71153 -0.00032 0.00000 -0.01939 -0.01958 -1.73111 D89 -3.08398 -0.00001 0.00000 -0.00346 -0.00344 -3.08743 D90 -2.55045 -0.00007 0.00000 -0.00350 -0.00359 -2.55405 D91 2.73779 0.00001 0.00000 -0.00237 -0.00238 2.73540 D92 -3.01187 -0.00005 0.00000 -0.00241 -0.00254 -3.01440 D93 -0.88731 0.00001 0.00000 -0.00309 -0.00308 -0.89039 D94 -3.12961 -0.00004 0.00000 -0.00323 -0.00328 -3.13289 D95 -1.70586 0.00011 0.00000 0.00582 0.00575 -1.70011 D96 1.72426 -0.00015 0.00000 -0.01002 -0.00998 1.71428 D97 -3.13518 0.00000 0.00000 -0.00097 -0.00094 -3.13612 D98 -0.40991 0.00003 0.00000 0.00169 0.00169 -0.40822 D99 -0.04820 0.00001 0.00000 -0.00040 -0.00040 -0.04860 D100 1.53578 0.00038 0.00000 0.04283 0.04289 1.57866 D101 -1.20560 0.00039 0.00000 0.02092 0.02092 -1.18468 D102 -2.30908 -0.00036 0.00000 -0.01933 -0.01932 -2.32839 D103 -1.94737 -0.00039 0.00000 -0.02142 -0.02141 -1.96878 D104 -0.36339 -0.00001 0.00000 0.02181 0.02188 -0.34151 D105 -3.10476 -0.00001 0.00000 -0.00010 -0.00009 -3.10486 D106 1.39021 0.00004 0.00000 0.00318 0.00314 1.39335 D107 1.75192 0.00001 0.00000 0.00109 0.00105 1.75297 D108 -2.94729 0.00039 0.00000 0.04433 0.04434 -2.90295 D109 0.59452 0.00039 0.00000 0.02241 0.02237 0.61689 D110 -0.42403 -0.00007 0.00000 -0.00564 -0.00567 -0.42970 D111 0.43836 -0.00007 0.00000 -0.00844 -0.00845 0.42991 D112 0.08173 -0.00005 0.00000 -0.00779 -0.00779 0.07394 D113 -1.51455 -0.00041 0.00000 -0.04784 -0.04791 -1.56246 D114 1.22699 -0.00041 0.00000 -0.02596 -0.02598 1.20101 D115 -2.23710 -0.00005 0.00000 -0.00336 -0.00332 -2.24042 D116 -1.37471 -0.00005 0.00000 -0.00616 -0.00610 -1.38081 D117 -1.73134 -0.00003 0.00000 -0.00551 -0.00544 -1.73678 D118 2.95557 -0.00039 0.00000 -0.04556 -0.04556 2.91001 D119 -0.58608 -0.00039 0.00000 -0.02368 -0.02363 -0.60971 D120 1.45489 0.00037 0.00000 0.02174 0.02171 1.47660 D121 2.31728 0.00037 0.00000 0.01893 0.01893 2.33621 D122 1.96065 0.00039 0.00000 0.01959 0.01959 1.98024 D123 0.36437 0.00003 0.00000 -0.02047 -0.02053 0.34384 D124 3.10591 0.00003 0.00000 0.00141 0.00140 3.10731 Item Value Threshold Converged? Maximum Force 0.001238 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.092236 0.001800 NO RMS Displacement 0.010550 0.001200 NO Predicted change in Energy=-1.054111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.422209 -0.009438 1.390784 2 6 0 1.480663 -0.789414 0.888857 3 1 0 1.980433 -0.290622 1.700181 4 1 0 2.005024 -1.650442 0.516996 5 6 0 -0.576229 -1.374707 -0.221283 6 1 0 -0.171777 -2.274131 -0.648785 7 1 0 -1.649747 -1.317125 -0.259545 8 6 0 0.094102 -0.773155 0.835361 9 1 0 1.805896 -0.892138 -2.247163 10 6 0 -0.107714 -0.137233 -1.740002 11 1 0 -0.600704 -0.639329 -2.553670 12 1 0 -0.638479 0.722348 -1.373562 13 6 0 1.941938 0.459864 -0.622710 14 1 0 1.524486 1.349616 -0.188095 15 1 0 3.015935 0.417093 -0.581952 16 6 0 1.279665 -0.142107 -1.683565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.116888 0.000000 3 H 2.438746 1.075551 0.000000 4 H 3.057427 1.074525 1.802676 0.000000 5 C 2.118122 2.409519 3.376949 2.698880 0.000000 6 H 3.058004 2.701719 3.752860 2.546860 1.074850 7 H 2.437310 3.375910 4.251169 3.751195 1.075742 8 C 1.076260 1.387688 2.130493 2.126643 1.388418 9 H 4.356405 3.154513 3.996725 2.873196 3.164108 10 C 3.149136 3.139934 4.027250 3.442021 2.014288 11 H 3.998418 4.025619 4.987897 4.152248 2.445692 12 H 2.867733 3.448874 4.163257 4.023985 2.393588 13 C 3.140637 2.014525 2.441421 2.399230 3.141332 14 H 2.851229 2.395245 2.542411 3.119042 3.440355 15 H 3.986785 2.444586 2.604084 2.550360 4.030418 16 C 3.516476 2.660219 3.458738 2.764723 2.664942 6 7 8 9 10 6 H 0.000000 7 H 1.803264 0.000000 8 C 2.127512 2.129725 0.000000 9 H 2.894117 4.009078 3.527939 0.000000 10 C 2.400249 2.441673 2.660380 2.118725 0.000000 11 H 2.546595 2.612070 3.462109 2.439176 1.075731 12 H 3.118012 2.534393 2.766324 3.056912 1.074649 13 C 3.455894 4.023653 2.657218 2.117844 2.409552 14 H 4.027541 4.146368 2.756741 3.056863 2.698743 15 H 4.172369 4.987990 3.458696 2.439510 3.377208 16 C 2.779025 3.462651 2.854605 1.075689 1.388535 11 12 13 14 15 11 H 0.000000 12 H 1.802290 0.000000 13 C 3.376665 2.700228 0.000000 14 H 3.750771 2.545037 1.074623 0.000000 15 H 4.252503 3.751609 1.075620 1.802538 0.000000 16 C 2.130752 2.126655 1.387944 2.126407 2.130936 16 16 C 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 1 0 -1.734434 0.022031 -1.309060 2 6 0 -0.962192 1.212876 0.261528 3 1 0 -1.267006 2.139098 -0.192357 4 1 0 -0.816299 1.275198 1.324277 5 6 0 -0.987162 -1.196502 0.254016 6 1 0 -0.852120 -1.271402 1.317715 7 1 0 -1.308051 -2.111832 -0.211195 8 6 0 -1.396940 0.014683 -0.287110 9 1 0 1.752955 -0.010754 1.301556 10 6 0 0.962301 -1.214305 -0.252575 11 1 0 1.270121 -2.136672 0.207514 12 1 0 0.818139 -1.284961 -1.315164 13 6 0 0.983522 1.195141 -0.260190 14 1 0 0.833975 1.260017 -1.322378 15 1 0 1.308522 2.115628 0.191517 16 6 0 1.399505 -0.011286 0.285594 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5873955 4.0819863 2.4959056 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3273228555 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619021359 A.U. after 11 cycles Convg = 0.4732D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000434439 -0.001543660 0.001487135 2 6 -0.000025550 0.001168126 0.000570932 3 1 -0.000049372 -0.000100719 0.000422475 4 1 -0.000066614 0.000046267 0.000276751 5 6 -0.000728196 0.001092426 -0.000037924 6 1 -0.000182966 0.000319996 0.000138627 7 1 -0.000161466 -0.000361408 0.000223082 8 6 -0.000981049 -0.000002948 0.001592079 9 1 0.000411080 0.000945238 -0.001323079 10 6 0.000047259 -0.000982723 -0.000341076 11 1 0.000077041 0.000103569 -0.000305418 12 1 0.000081447 -0.000099825 -0.000287435 13 6 0.000755716 -0.000758134 -0.000221466 14 1 0.000308711 -0.000039605 -0.000223459 15 1 0.000225891 0.000108260 -0.000313438 16 6 0.000722508 0.000105141 -0.001657787 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657787 RMS 0.000664939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000503761 RMS 0.000126264 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03297 0.00260 0.00358 0.00512 0.00674 Eigenvalues --- 0.00716 0.00795 0.00876 0.00879 0.00916 Eigenvalues --- 0.00988 0.01053 0.01208 0.01229 0.01281 Eigenvalues --- 0.01444 0.01568 0.01730 0.02057 0.02798 Eigenvalues --- 0.03028 0.04100 0.04271 0.04555 0.04684 Eigenvalues --- 0.05273 0.05651 0.05821 0.13659 0.17822 Eigenvalues --- 0.18207 0.18614 0.19711 0.22367 0.23554 Eigenvalues --- 0.24078 0.25051 0.27164 0.29403 0.29888 Eigenvalues --- 0.30452 0.30869 Eigenvectors required to have negative eigenvalues: R9 R19 R10 R23 R21 1 -0.29018 0.27121 -0.20583 0.18996 0.18361 R11 R7 R17 R38 R35 1 -0.14939 0.14460 -0.14447 0.13852 -0.13797 RFO step: Lambda0=7.256833557D-08 Lambda=-5.30431273D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00875230 RMS(Int)= 0.00012847 Iteration 2 RMS(Cart)= 0.00006401 RMS(Int)= 0.00008759 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03384 -0.00048 0.00000 -0.00040 0.00029 2.03413 R2 5.95101 0.00036 0.00000 0.08515 0.08499 6.03600 R3 5.93494 0.00040 0.00000 0.09334 0.09303 6.02798 R4 6.64518 0.00048 0.00000 0.09563 0.09550 6.74067 R5 2.03250 0.00007 0.00000 0.00046 0.00042 2.03292 R6 2.03056 -0.00003 0.00000 -0.00024 -0.00024 2.03032 R7 2.62235 0.00017 0.00000 0.00258 0.00256 2.62491 R8 5.96117 0.00037 0.00000 0.07222 0.07200 6.03317 R9 3.80690 -0.00003 0.00000 0.00401 0.00411 3.81101 R10 4.52636 -0.00014 0.00000 -0.00832 -0.00828 4.51808 R11 4.61960 0.00014 0.00000 0.01904 0.01911 4.63871 R12 5.02709 0.00025 0.00000 0.02225 0.02226 5.04934 R13 4.61362 0.00019 0.00000 0.02307 0.02311 4.63672 R14 5.22457 0.00010 0.00000 0.01419 0.01419 5.23876 R15 2.03117 -0.00008 0.00000 -0.00053 -0.00049 2.03068 R16 2.03286 0.00001 0.00000 0.00043 0.00042 2.03327 R17 2.62373 0.00013 0.00000 0.00192 0.00193 2.62566 R18 5.97930 0.00032 0.00000 0.06213 0.06204 6.04134 R19 3.80645 -0.00005 0.00000 0.00325 0.00332 3.80978 R20 4.62169 0.00011 0.00000 0.01536 0.01539 4.63708 R21 4.52323 -0.00016 0.00000 -0.00602 -0.00600 4.51722 R22 5.03601 0.00022 0.00000 0.01678 0.01683 5.05284 R23 4.53581 -0.00024 0.00000 -0.01601 -0.01602 4.51979 R24 5.25160 0.00002 0.00000 -0.00045 -0.00046 5.25114 R25 4.61409 0.00014 0.00000 0.02072 0.02073 4.63483 R26 6.66684 0.00050 0.00000 0.07832 0.07837 6.74521 R27 5.02739 0.00026 0.00000 0.02397 0.02404 5.05143 R28 5.22759 0.00014 0.00000 0.01883 0.01882 5.24642 R29 5.02142 0.00029 0.00000 0.02693 0.02698 5.04840 R30 5.20948 0.00017 0.00000 0.02561 0.02560 5.23508 R31 5.39442 0.00048 0.00000 0.03795 0.03815 5.43257 R32 2.03276 -0.00029 0.00000 0.00011 0.00046 2.03321 R33 2.03284 0.00002 0.00000 0.00043 0.00040 2.03323 R34 2.03079 0.00000 0.00000 -0.00045 -0.00044 2.03035 R35 2.62395 0.00014 0.00000 0.00165 0.00164 2.62559 R36 2.03074 0.00000 0.00000 -0.00050 -0.00050 2.03024 R37 2.03263 0.00006 0.00000 0.00030 0.00024 2.03287 R38 2.62283 0.00014 0.00000 0.00207 0.00206 2.62490 A1 0.78627 -0.00002 0.00000 -0.01168 -0.01150 0.77478 A2 1.98877 0.00000 0.00000 -0.00348 -0.00351 1.98527 A3 2.08052 -0.00004 0.00000 -0.00233 -0.00252 2.07799 A4 2.37044 0.00004 0.00000 0.00223 0.00228 2.37271 A5 1.48721 0.00009 0.00000 0.00813 0.00817 1.49539 A6 1.50389 0.00010 0.00000 0.01300 0.01299 1.51688 A7 2.28062 0.00009 0.00000 0.00829 0.00828 2.28890 A8 2.07561 -0.00003 0.00000 -0.00134 -0.00123 2.07438 A9 1.13686 0.00003 0.00000 0.00443 0.00444 1.14130 A10 1.69664 -0.00009 0.00000 -0.01030 -0.01032 1.68632 A11 2.15444 -0.00006 0.00000 -0.00964 -0.00970 2.14474 A12 1.45130 -0.00007 0.00000 -0.01019 -0.01019 1.44111 A13 2.21248 0.00009 0.00000 0.00837 0.00834 2.22081 A14 0.72372 -0.00010 0.00000 -0.01318 -0.01315 0.71056 A15 1.13758 -0.00009 0.00000 -0.01159 -0.01161 1.12598 A16 0.86740 -0.00006 0.00000 -0.01110 -0.01101 0.85639 A17 0.76301 0.00001 0.00000 -0.00202 -0.00205 0.76096 A18 0.86229 0.00000 0.00000 -0.00201 -0.00203 0.86026 A19 0.85735 -0.00001 0.00000 -0.00406 -0.00408 0.85327 A20 1.98904 -0.00001 0.00000 -0.00336 -0.00331 1.98573 A21 2.07552 -0.00004 0.00000 -0.00135 -0.00126 2.07426 A22 1.14799 0.00000 0.00000 -0.00132 -0.00132 1.14666 A23 1.44655 -0.00006 0.00000 -0.00849 -0.00850 1.43804 A24 2.15489 -0.00006 0.00000 -0.01021 -0.01024 2.14465 A25 2.07794 -0.00003 0.00000 -0.00104 -0.00125 2.07669 A26 2.37512 0.00004 0.00000 -0.00072 -0.00065 2.37448 A27 1.51076 0.00009 0.00000 0.00892 0.00893 1.51969 A28 1.48070 0.00010 0.00000 0.01044 0.01046 1.49116 A29 2.27930 0.00010 0.00000 0.00829 0.00827 2.28757 A30 2.21472 0.00010 0.00000 0.00807 0.00807 2.22280 A31 0.72038 -0.00009 0.00000 -0.01136 -0.01134 0.70904 A32 0.86462 -0.00006 0.00000 -0.00962 -0.00956 0.85506 A33 1.13485 -0.00008 0.00000 -0.01011 -0.01012 1.12473 A34 0.76296 0.00001 0.00000 -0.00169 -0.00170 0.76126 A35 0.85609 -0.00001 0.00000 -0.00314 -0.00316 0.85293 A36 0.86155 0.00001 0.00000 -0.00146 -0.00148 0.86007 A37 2.05755 0.00004 0.00000 0.00515 0.00508 2.06262 A38 2.05848 0.00003 0.00000 0.00476 0.00471 2.06319 A39 2.35691 0.00017 0.00000 0.03351 0.03358 2.39049 A40 1.47206 0.00026 0.00000 0.04005 0.04013 1.51219 A41 1.46469 0.00027 0.00000 0.04369 0.04371 1.50840 A42 2.10212 -0.00005 0.00000 -0.00010 -0.00034 2.10178 A43 1.68698 -0.00009 0.00000 -0.00741 -0.00749 1.67949 A44 1.87730 -0.00010 0.00000 -0.00976 -0.00981 1.86748 A45 1.69027 -0.00010 0.00000 -0.00950 -0.00954 1.68073 A46 1.87716 -0.00011 0.00000 -0.01013 -0.01017 1.86699 A47 0.64191 -0.00008 0.00000 -0.00888 -0.00885 0.63306 A48 0.98728 -0.00011 0.00000 -0.01144 -0.01141 0.97587 A49 0.64148 -0.00008 0.00000 -0.00872 -0.00867 0.63281 A50 0.98822 -0.00011 0.00000 -0.01188 -0.01183 0.97639 A51 0.94054 -0.00001 0.00000 -0.00420 -0.00423 0.93631 A52 1.04246 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0.00373 0.00372 2.22388 A71 2.28552 0.00007 0.00000 0.00377 0.00375 2.28927 A72 1.98768 0.00000 0.00000 -0.00282 -0.00280 1.98488 A73 2.07946 -0.00004 0.00000 -0.00183 -0.00191 2.07755 A74 2.07423 -0.00002 0.00000 -0.00047 -0.00046 2.07377 A75 0.72865 -0.00014 0.00000 -0.01689 -0.01686 0.71179 A76 0.87102 -0.00008 0.00000 -0.01405 -0.01393 0.85709 A77 1.12853 0.00008 0.00000 0.01051 0.01050 1.13904 A78 2.37660 0.00001 0.00000 -0.00236 -0.00230 2.37430 A79 0.85826 -0.00001 0.00000 -0.00483 -0.00488 0.85338 A80 1.44631 -0.00006 0.00000 -0.00654 -0.00651 1.43980 A81 1.50673 0.00008 0.00000 0.01111 0.01111 1.51785 A82 2.21608 0.00008 0.00000 0.00559 0.00552 2.22161 A83 2.28512 0.00007 0.00000 0.00522 0.00520 2.29033 A84 1.98830 0.00000 0.00000 -0.00339 -0.00337 1.98492 A85 2.07472 -0.00002 0.00000 -0.00099 -0.00099 2.07373 A86 2.08077 -0.00004 0.00000 -0.00211 -0.00220 2.07858 A87 0.64405 -0.00010 0.00000 -0.01059 -0.01052 0.63354 A88 0.99045 -0.00014 0.00000 -0.01339 -0.01332 0.97713 A89 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2.70466 D55 2.06486 0.00009 0.00000 0.00373 0.00380 2.06865 D56 2.66666 0.00010 0.00000 0.00617 0.00621 2.67287 D57 1.80435 0.00003 0.00000 0.00221 0.00218 1.80653 D58 -1.90457 0.00014 0.00000 0.00161 0.00194 -1.90263 D59 1.71643 0.00022 0.00000 0.02048 0.02067 1.73710 D60 2.54539 0.00003 0.00000 0.00374 0.00380 2.54919 D61 3.00650 0.00001 0.00000 0.00232 0.00238 3.00887 D62 2.13949 0.00008 0.00000 0.01194 0.01196 2.15146 D63 2.27463 0.00018 0.00000 0.01541 0.01552 2.29015 D64 3.10359 -0.00001 0.00000 -0.00133 -0.00135 3.10224 D65 -2.71849 -0.00003 0.00000 -0.00275 -0.00277 -2.72126 D66 2.69769 0.00004 0.00000 0.00687 0.00681 2.70451 D67 1.24644 0.00017 0.00000 0.01556 0.01567 1.26211 D68 2.07540 -0.00002 0.00000 -0.00118 -0.00120 2.07420 D69 2.53651 -0.00004 0.00000 -0.00261 -0.00262 2.53388 D70 1.66951 0.00003 0.00000 0.00702 0.00696 1.67647 D71 2.02544 0.00005 0.00000 0.00153 0.00156 2.02699 D72 1.66930 0.00004 0.00000 0.00647 0.00641 1.67571 D73 2.69685 0.00004 0.00000 0.00722 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D92 -3.01440 0.00001 0.00000 0.00162 0.00157 -3.01284 D93 -0.89039 0.00000 0.00000 -0.00708 -0.00706 -0.89744 D94 -3.13289 -0.00002 0.00000 -0.00440 -0.00443 -3.13732 D95 -1.70011 0.00007 0.00000 0.00427 0.00422 -1.69589 D96 1.71428 -0.00009 0.00000 -0.01107 -0.01104 1.70324 D97 -3.13612 0.00000 0.00000 -0.00240 -0.00239 -3.13851 D98 -0.40822 0.00000 0.00000 0.00041 0.00040 -0.40781 D99 -0.04860 -0.00002 0.00000 -0.00198 -0.00200 -0.05060 D100 1.57866 0.00018 0.00000 0.03462 0.03464 1.61331 D101 -1.18468 0.00014 0.00000 0.01249 0.01250 -1.17218 D102 -2.32839 -0.00014 0.00000 -0.01069 -0.01068 -2.33907 D103 -1.96878 -0.00016 0.00000 -0.01308 -0.01308 -1.98185 D104 -0.34151 0.00004 0.00000 0.02352 0.02356 -0.31795 D105 -3.10486 0.00001 0.00000 0.00139 0.00142 -3.10344 D106 1.39335 -0.00002 0.00000 -0.00027 -0.00028 1.39307 D107 1.75297 -0.00004 0.00000 -0.00266 -0.00268 1.75029 D108 -2.90295 0.00016 0.00000 0.03394 0.03396 -2.86899 D109 0.61689 0.00012 0.00000 0.01181 0.01182 0.62871 D110 -0.42970 -0.00003 0.00000 -0.00709 -0.00708 -0.43678 D111 0.42991 -0.00003 0.00000 -0.01096 -0.01095 0.41896 D112 0.07394 -0.00001 0.00000 -0.01049 -0.01046 0.06348 D113 -1.56246 -0.00020 0.00000 -0.04250 -0.04253 -1.60499 D114 1.20101 -0.00016 0.00000 -0.02043 -0.02045 1.18055 D115 -2.24042 0.00001 0.00000 -0.00083 -0.00080 -2.24122 D116 -1.38081 0.00001 0.00000 -0.00470 -0.00467 -1.38548 D117 -1.73678 0.00003 0.00000 -0.00423 -0.00419 -1.74097 D118 2.91001 -0.00016 0.00000 -0.03624 -0.03626 2.87375 D119 -0.60971 -0.00013 0.00000 -0.01417 -0.01418 -0.62389 D120 1.47660 0.00013 0.00000 0.01243 0.01242 1.48902 D121 2.33621 0.00013 0.00000 0.00856 0.00856 2.34476 D122 1.98024 0.00015 0.00000 0.00903 0.00904 1.98928 D123 0.34384 -0.00005 0.00000 -0.02298 -0.02303 0.32081 D124 3.10731 -0.00001 0.00000 -0.00091 -0.00095 3.10636 Item Value Threshold Converged? Maximum Force 0.000504 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.073491 0.001800 NO RMS Displacement 0.008762 0.001200 NO Predicted change in Energy=-2.883559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.437987 -0.038475 1.429674 2 6 0 1.476238 -0.780360 0.895255 3 1 0 1.972050 -0.284656 1.711182 4 1 0 2.004014 -1.640562 0.526691 5 6 0 -0.580404 -1.368295 -0.217918 6 1 0 -0.175023 -2.265616 -0.648296 7 1 0 -1.654632 -1.317738 -0.252146 8 6 0 0.088131 -0.773223 0.844858 9 1 0 1.813742 -0.874133 -2.278087 10 6 0 -0.104742 -0.141437 -1.745337 11 1 0 -0.597053 -0.640798 -2.561374 12 1 0 -0.635558 0.718989 -1.381650 13 6 0 1.948682 0.452894 -0.628874 14 1 0 1.537176 1.346000 -0.196126 15 1 0 3.022991 0.409992 -0.593426 16 6 0 1.283657 -0.143503 -1.692581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.121381 0.000000 3 H 2.438879 1.075774 0.000000 4 H 3.057030 1.074399 1.800701 0.000000 5 C 2.122089 2.411348 3.377977 2.703293 0.000000 6 H 3.057330 2.704662 3.755165 2.553329 1.074591 7 H 2.438290 3.377522 4.251440 3.754530 1.075962 8 C 1.076413 1.389041 2.130344 2.126997 1.389440 9 H 4.417703 3.192616 4.035692 2.913828 3.196940 10 C 3.194111 3.143318 4.034985 3.443303 2.016046 11 H 4.039376 4.033150 4.998186 4.159474 2.453837 12 H 2.918274 3.448481 4.168037 4.022012 2.390411 13 C 3.189868 2.016702 2.453648 2.391851 3.143548 14 H 2.908825 2.390864 2.546758 3.108046 3.442676 15 H 4.033910 2.454700 2.626449 2.549068 4.035811 16 C 3.567010 2.671997 3.475545 2.772231 2.673849 6 7 8 9 10 6 H 0.000000 7 H 1.801292 0.000000 8 C 2.127439 2.130056 0.000000 9 H 2.923633 4.041144 3.569412 0.000000 10 C 2.391772 2.452644 2.673100 2.121614 0.000000 11 H 2.545193 2.628547 3.476986 2.438571 1.075941 12 H 3.107694 2.542154 2.776285 3.056257 1.074414 13 C 3.449753 4.032485 2.671498 2.121111 2.411694 14 H 4.022418 4.157677 2.770286 3.056147 2.703408 15 H 4.170033 4.998168 3.475926 2.439127 3.378414 16 C 2.778783 3.476668 2.874791 1.075931 1.389402 11 12 13 14 15 11 H 0.000000 12 H 1.800626 0.000000 13 C 3.378089 2.704769 0.000000 14 H 3.754557 2.553308 1.074358 0.000000 15 H 4.252258 3.755231 1.075749 1.800446 0.000000 16 C 2.130533 2.126959 1.389036 2.126562 2.130676 16 16 C 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 1 0 -1.796602 0.004589 -1.283434 2 6 0 -0.973634 1.206172 0.259024 3 1 0 -1.296925 2.127695 -0.192162 4 1 0 -0.819948 1.274550 1.320174 5 6 0 -0.976570 -1.205171 0.255166 6 1 0 -0.827669 -1.278765 1.316843 7 1 0 -1.300329 -2.123732 -0.202129 8 6 0 -1.409926 0.002118 -0.278875 9 1 0 1.800637 0.001212 1.280928 10 6 0 0.973950 -1.207020 -0.254652 11 1 0 1.297093 -2.126507 0.201168 12 1 0 0.823437 -1.280192 -1.315952 13 6 0 0.975521 1.204670 -0.258547 14 1 0 0.820803 1.273112 -1.319501 15 1 0 1.301320 2.125738 0.191702 16 6 0 1.410357 -0.000384 0.278278 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918145 4.0461925 2.4774487 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9068101559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619313617 A.U. after 11 cycles Convg = 0.7426D-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 1 0.000137707 -0.000424597 -0.000112802 2 6 0.000057960 -0.000209571 0.000335205 3 1 -0.000009099 0.000203954 0.000129777 4 1 -0.000062715 0.000068278 -0.000020538 5 6 -0.000198139 -0.000102652 0.000012895 6 1 -0.000016414 0.000239395 0.000025810 7 1 -0.000060827 -0.000017974 0.000035178 8 6 -0.000281841 0.000081336 0.000502259 9 1 -0.000029338 0.000083062 -0.000027073 10 6 -0.000152780 0.000168579 -0.000117008 11 1 0.000084139 -0.000106103 -0.000080445 12 1 0.000033455 -0.000085517 0.000078699 13 6 0.000012017 0.000411384 -0.000184156 14 1 -0.000002039 -0.000050870 0.000025750 15 1 0.000192499 -0.000226726 -0.000068209 16 6 0.000295414 -0.000031976 -0.000535342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535342 RMS 0.000187019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000249225 RMS 0.000036635 Search for a saddle point. Step number 16 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03289 0.00260 0.00352 0.00503 0.00676 Eigenvalues --- 0.00714 0.00794 0.00871 0.00878 0.00915 Eigenvalues --- 0.00987 0.01051 0.01215 0.01228 0.01279 Eigenvalues --- 0.01442 0.01566 0.01724 0.02049 0.02790 Eigenvalues --- 0.03011 0.04091 0.04260 0.04542 0.04668 Eigenvalues --- 0.05241 0.05662 0.05834 0.13636 0.17735 Eigenvalues --- 0.18081 0.18499 0.19682 0.22302 0.23521 Eigenvalues --- 0.24023 0.24989 0.27123 0.29346 0.29844 Eigenvalues --- 0.30393 0.30819 Eigenvectors required to have negative eigenvalues: R9 R19 R10 R23 R21 1 -0.29083 0.27144 -0.20628 0.19038 0.18403 R11 R7 R17 R38 R35 1 -0.14977 0.14601 -0.14589 0.13938 -0.13872 RFO step: Lambda0=1.976244124D-07 Lambda=-1.25122976D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00142115 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03413 -0.00025 0.00000 -0.00117 -0.00117 2.03296 R2 6.03600 -0.00003 0.00000 0.00894 0.00894 6.04494 R3 6.02798 -0.00001 0.00000 0.01263 0.01262 6.04059 R4 6.74067 0.00000 0.00000 0.01065 0.01065 6.75132 R5 2.03292 0.00010 0.00000 0.00020 0.00020 2.03312 R6 2.03032 -0.00004 0.00000 -0.00053 -0.00053 2.02979 R7 2.62491 0.00005 0.00000 0.00029 0.00029 2.62520 R8 6.03317 0.00005 0.00000 0.01130 0.01129 6.04446 R9 3.81101 0.00005 0.00000 0.00357 0.00357 3.81458 R10 4.51808 0.00000 0.00000 -0.00026 -0.00026 4.51781 R11 4.63871 0.00008 0.00000 0.00410 0.00410 4.64281 R12 5.04934 0.00010 0.00000 0.00623 0.00623 5.05557 R13 4.63672 0.00008 0.00000 0.00457 0.00457 4.64130 R14 5.23876 0.00003 0.00000 0.00571 0.00571 5.24446 R15 2.03068 -0.00010 0.00000 -0.00047 -0.00047 2.03021 R16 2.03327 0.00002 0.00000 0.00011 0.00011 2.03338 R17 2.62566 0.00006 0.00000 -0.00027 -0.00028 2.62539 R18 6.04134 0.00002 0.00000 0.00734 0.00734 6.04868 R19 3.80978 0.00003 0.00000 0.00458 0.00458 3.81436 R20 4.63708 0.00004 0.00000 0.00434 0.00434 4.64142 R21 4.51722 -0.00003 0.00000 0.00091 0.00091 4.51813 R22 5.05284 0.00010 0.00000 0.00450 0.00450 5.05735 R23 4.51979 -0.00007 0.00000 0.00019 0.00019 4.51999 R24 5.25114 -0.00001 0.00000 0.00007 0.00007 5.25121 R25 4.63483 0.00004 0.00000 0.00500 0.00500 4.63983 R26 6.74521 0.00007 0.00000 0.00846 0.00847 6.75368 R27 5.05143 0.00010 0.00000 0.00428 0.00428 5.05571 R28 5.24642 0.00002 0.00000 0.00131 0.00131 5.24773 R29 5.04840 0.00010 0.00000 0.00548 0.00548 5.05388 R30 5.23508 0.00004 0.00000 0.00590 0.00590 5.24098 R31 5.43257 0.00015 0.00000 0.00556 0.00556 5.43813 R32 2.03321 -0.00010 0.00000 -0.00042 -0.00041 2.03280 R33 2.03323 0.00003 0.00000 0.00017 0.00017 2.03340 R34 2.03035 -0.00003 0.00000 -0.00005 -0.00005 2.03030 R35 2.62559 0.00008 0.00000 0.00018 0.00018 2.62577 R36 2.03024 -0.00001 0.00000 -0.00003 -0.00002 2.03022 R37 2.03287 0.00012 0.00000 0.00023 0.00023 2.03310 R38 2.62490 0.00006 0.00000 0.00069 0.00069 2.62559 A1 0.77478 0.00002 0.00000 -0.00121 -0.00121 0.77357 A2 1.98527 0.00004 0.00000 0.00045 0.00045 1.98572 A3 2.07799 -0.00002 0.00000 -0.00040 -0.00040 2.07759 A4 2.37271 -0.00001 0.00000 0.00034 0.00034 2.37305 A5 1.49539 -0.00002 0.00000 -0.00082 -0.00082 1.49457 A6 1.51688 -0.00001 0.00000 0.00240 0.00240 1.51928 A7 2.28890 -0.00002 0.00000 -0.00006 -0.00006 2.28884 A8 2.07438 -0.00001 0.00000 -0.00004 -0.00004 2.07434 A9 1.14130 -0.00001 0.00000 0.00115 0.00115 1.14244 A10 1.68632 -0.00002 0.00000 -0.00197 -0.00197 1.68435 A11 2.14474 -0.00002 0.00000 -0.00209 -0.00209 2.14265 A12 1.44111 -0.00003 0.00000 -0.00305 -0.00304 1.43806 A13 2.22081 0.00003 0.00000 0.00067 0.00066 2.22147 A14 0.71056 -0.00001 0.00000 -0.00206 -0.00205 0.70851 A15 1.12598 -0.00001 0.00000 -0.00175 -0.00175 1.12423 A16 0.85639 0.00000 0.00000 -0.00220 -0.00220 0.85419 A17 0.76096 0.00002 0.00000 -0.00017 -0.00018 0.76078 A18 0.86026 0.00000 0.00000 -0.00039 -0.00039 0.85987 A19 0.85327 0.00001 0.00000 -0.00117 -0.00117 0.85210 A20 1.98573 0.00003 0.00000 0.00025 0.00024 1.98598 A21 2.07426 -0.00001 0.00000 0.00024 0.00025 2.07451 A22 1.14666 -0.00002 0.00000 -0.00129 -0.00129 1.14537 A23 1.43804 -0.00002 0.00000 -0.00180 -0.00180 1.43624 A24 2.14465 -0.00002 0.00000 -0.00213 -0.00213 2.14252 A25 2.07669 -0.00001 0.00000 0.00025 0.00025 2.07694 A26 2.37448 0.00000 0.00000 -0.00099 -0.00099 2.37349 A27 1.51969 0.00001 0.00000 0.00063 0.00063 1.52032 A28 1.49116 0.00001 0.00000 0.00062 0.00062 1.49178 A29 2.28757 0.00001 0.00000 0.00000 0.00000 2.28757 A30 2.22280 0.00002 0.00000 -0.00015 -0.00015 2.22265 A31 0.70904 -0.00001 0.00000 -0.00133 -0.00133 0.70771 A32 0.85506 0.00000 0.00000 -0.00162 -0.00162 0.85344 A33 1.12473 -0.00001 0.00000 -0.00121 -0.00120 1.12353 A34 0.76126 0.00001 0.00000 -0.00026 -0.00026 0.76100 A35 0.85293 0.00000 0.00000 -0.00099 -0.00099 0.85194 A36 0.86007 0.00000 0.00000 -0.00032 -0.00032 0.85975 A37 2.06262 0.00002 0.00000 0.00012 0.00012 2.06274 A38 2.06319 0.00000 0.00000 -0.00017 -0.00018 2.06301 A39 2.39049 0.00002 0.00000 0.00363 0.00363 2.39412 A40 1.51219 0.00003 0.00000 0.00369 0.00370 1.51589 A41 1.50840 0.00004 0.00000 0.00551 0.00551 1.51391 A42 2.10178 -0.00001 0.00000 0.00137 0.00136 2.10314 A43 1.67949 -0.00001 0.00000 0.00003 0.00003 1.67951 A44 1.86748 -0.00001 0.00000 -0.00035 -0.00035 1.86713 A45 1.68073 -0.00002 0.00000 -0.00053 -0.00054 1.68019 A46 1.86699 -0.00002 0.00000 -0.00008 -0.00008 1.86691 A47 0.63306 -0.00001 0.00000 -0.00106 -0.00106 0.63200 A48 0.97587 -0.00002 0.00000 -0.00109 -0.00109 0.97478 A49 0.63281 -0.00001 0.00000 -0.00092 -0.00092 0.63189 A50 0.97639 -0.00002 0.00000 -0.00131 -0.00131 0.97509 A51 0.93631 0.00000 0.00000 -0.00068 -0.00068 0.93563 A52 1.03889 0.00000 0.00000 -0.00034 -0.00034 1.03855 A53 1.03845 0.00000 0.00000 -0.00010 -0.00011 1.03835 A54 0.95675 0.00000 0.00000 0.00052 0.00052 0.95727 A55 0.77103 0.00000 0.00000 -0.00030 -0.00030 0.77072 A56 0.77164 0.00000 0.00000 -0.00056 -0.00056 0.77108 A57 0.77395 0.00001 0.00000 -0.00094 -0.00093 0.77301 A58 0.71040 -0.00003 0.00000 -0.00202 -0.00202 0.70839 A59 1.12590 -0.00006 0.00000 -0.00200 -0.00199 1.12390 A60 0.85577 -0.00001 0.00000 -0.00179 -0.00178 0.85399 A61 2.37623 -0.00001 0.00000 -0.00145 -0.00145 2.37478 A62 1.14413 0.00001 0.00000 -0.00022 -0.00022 1.14392 A63 0.76156 -0.00001 0.00000 -0.00050 -0.00050 0.76107 A64 0.86027 -0.00002 0.00000 -0.00062 -0.00062 0.85965 A65 1.49296 0.00001 0.00000 0.00003 0.00004 1.49299 A66 2.14297 -0.00004 0.00000 -0.00185 -0.00185 2.14112 A67 0.85305 0.00000 0.00000 -0.00083 -0.00083 0.85223 A68 1.52078 0.00000 0.00000 0.00030 0.00030 1.52108 A69 1.43619 -0.00002 0.00000 -0.00128 -0.00128 1.43491 A70 2.22388 0.00001 0.00000 -0.00029 -0.00029 2.22359 A71 2.28927 0.00000 0.00000 -0.00054 -0.00054 2.28873 A72 1.98488 0.00004 0.00000 0.00077 0.00077 1.98565 A73 2.07755 -0.00003 0.00000 -0.00086 -0.00086 2.07669 A74 2.07377 0.00000 0.00000 0.00097 0.00097 2.07474 A75 0.71179 -0.00003 0.00000 -0.00261 -0.00261 0.70918 A76 0.85709 -0.00001 0.00000 -0.00235 -0.00234 0.85475 A77 1.13904 0.00002 0.00000 0.00191 0.00191 1.14095 A78 2.37430 -0.00002 0.00000 0.00001 0.00000 2.37430 A79 0.85338 0.00001 0.00000 -0.00097 -0.00097 0.85241 A80 1.43980 -0.00004 0.00000 -0.00303 -0.00303 1.43678 A81 1.51785 -0.00002 0.00000 0.00216 0.00216 1.52001 A82 2.22161 0.00003 0.00000 0.00084 0.00084 2.22245 A83 2.29033 -0.00003 0.00000 -0.00035 -0.00035 2.28997 A84 1.98492 0.00004 0.00000 0.00058 0.00058 1.98550 A85 2.07373 0.00001 0.00000 0.00079 0.00079 2.07453 A86 2.07858 -0.00003 0.00000 -0.00129 -0.00129 2.07728 A87 0.63354 -0.00003 0.00000 -0.00140 -0.00140 0.63214 A88 0.97713 -0.00004 0.00000 -0.00207 -0.00207 0.97506 A89 0.63387 -0.00003 0.00000 -0.00160 -0.00160 0.63227 A90 0.97662 -0.00006 0.00000 -0.00180 -0.00180 0.97482 A91 2.39517 -0.00004 0.00000 0.00115 0.00115 2.39632 A92 0.93593 0.00000 0.00000 -0.00068 -0.00068 0.93525 A93 1.03775 -0.00001 0.00000 -0.00013 -0.00014 1.03762 A94 1.68017 -0.00002 0.00000 -0.00073 -0.00073 1.67943 A95 1.03826 -0.00001 0.00000 -0.00045 -0.00045 1.03781 A96 0.95593 0.00000 0.00000 0.00042 0.00042 0.95635 A97 0.77156 -0.00001 0.00000 -0.00090 -0.00090 0.77066 A98 1.51167 0.00002 0.00000 0.00406 0.00405 1.51573 A99 1.86592 -0.00002 0.00000 -0.00026 -0.00026 1.86566 A100 1.04074 -0.00001 0.00000 -0.00205 -0.00205 1.03868 A101 1.67911 -0.00001 0.00000 -0.00037 -0.00037 1.67874 A102 0.77089 -0.00002 0.00000 -0.00054 -0.00054 0.77035 A103 1.51531 0.00002 0.00000 0.00228 0.00229 1.51759 A104 1.86652 -0.00002 0.00000 -0.00063 -0.00064 1.86588 A105 2.06311 0.00000 0.00000 0.00006 0.00006 2.06317 A106 2.06283 0.00002 0.00000 0.00018 0.00018 2.06301 A107 2.10234 -0.00003 0.00000 0.00046 0.00045 2.10279 D1 2.06771 0.00004 0.00000 -0.00013 -0.00013 2.06758 D2 1.80617 0.00002 0.00000 -0.00046 -0.00047 1.80571 D3 2.67214 0.00005 0.00000 0.00014 0.00014 2.67228 D4 2.70744 -0.00005 0.00000 -0.00172 -0.00172 2.70572 D5 -1.83942 0.00002 0.00000 -0.00039 -0.00039 -1.83981 D6 -2.06040 -0.00005 0.00000 -0.00351 -0.00351 -2.06391 D7 -2.66350 -0.00008 0.00000 -0.00419 -0.00419 -2.66769 D8 1.83859 -0.00001 0.00000 0.00063 0.00063 1.83921 D9 -2.71262 0.00007 0.00000 0.00334 0.00334 -2.70928 D10 0.32279 -0.00004 0.00000 -0.00550 -0.00550 0.31728 D11 3.10622 -0.00004 0.00000 -0.00146 -0.00146 3.10476 D12 2.34350 -0.00002 0.00000 -0.00126 -0.00126 2.34223 D13 1.98801 -0.00001 0.00000 -0.00126 -0.00126 1.98676 D14 2.87658 0.00000 0.00000 -0.00534 -0.00534 2.87123 D15 -0.62317 0.00000 0.00000 -0.00130 -0.00130 -0.62448 D16 -1.38590 0.00002 0.00000 -0.00110 -0.00110 -1.38700 D17 -1.74138 0.00003 0.00000 -0.00110 -0.00110 -1.74248 D18 -1.60026 -0.00004 0.00000 -0.00934 -0.00934 -1.60959 D19 1.18318 -0.00003 0.00000 -0.00530 -0.00530 1.17788 D20 0.42046 -0.00001 0.00000 -0.00510 -0.00510 0.41536 D21 0.06497 0.00000 0.00000 -0.00510 -0.00509 0.05988 D22 -2.71071 0.00004 0.00000 0.00239 0.00239 -2.70832 D23 1.83733 -0.00001 0.00000 0.00071 0.00071 1.83804 D24 -2.06164 -0.00002 0.00000 -0.00269 -0.00270 -2.06434 D25 -1.79942 -0.00001 0.00000 -0.00267 -0.00268 -1.80209 D26 -2.66459 -0.00005 0.00000 -0.00348 -0.00348 -2.66807 D27 2.59077 -0.00006 0.00000 -0.00027 -0.00027 2.59050 D28 1.91075 -0.00006 0.00000 -0.00342 -0.00343 1.90733 D29 -1.74045 -0.00003 0.00000 -0.00067 -0.00067 -1.74112 D30 -2.55301 0.00002 0.00000 0.00167 0.00167 -2.55134 D31 -3.01205 0.00004 0.00000 0.00195 0.00195 -3.01010 D32 -2.16142 0.00002 0.00000 0.00258 0.00258 -2.15884 D33 -1.25354 -0.00004 0.00000 -0.00486 -0.00486 -1.25841 D34 -2.06611 0.00001 0.00000 -0.00252 -0.00253 -2.06863 D35 -2.52515 0.00003 0.00000 -0.00224 -0.00224 -2.52739 D36 -1.67451 0.00001 0.00000 -0.00162 -0.00162 -1.67613 D37 -2.28090 -0.00007 0.00000 -0.00537 -0.00537 -2.28627 D38 -3.09346 -0.00002 0.00000 -0.00303 -0.00303 -3.09649 D39 2.73068 0.00000 0.00000 -0.00275 -0.00275 2.72794 D40 -2.70187 -0.00002 0.00000 -0.00212 -0.00212 -2.70399 D41 -2.87155 0.00000 0.00000 0.00308 0.00308 -2.86847 D42 0.62832 -0.00001 0.00000 -0.00103 -0.00102 0.62729 D43 1.39374 -0.00002 0.00000 -0.00257 -0.00257 1.39117 D44 1.75099 -0.00003 0.00000 -0.00336 -0.00336 1.74763 D45 -0.31935 0.00001 0.00000 0.00451 0.00451 -0.31484 D46 -3.10267 0.00001 0.00000 0.00040 0.00041 -3.10226 D47 -2.33725 -0.00001 0.00000 -0.00114 -0.00114 -2.33839 D48 -1.98000 -0.00002 0.00000 -0.00193 -0.00193 -1.98193 D49 1.60840 0.00003 0.00000 0.00560 0.00560 1.61400 D50 -1.17492 0.00002 0.00000 0.00150 0.00150 -1.17342 D51 -0.40950 0.00000 0.00000 -0.00004 -0.00004 -0.40954 D52 -0.05225 0.00000 0.00000 -0.00084 -0.00084 -0.05309 D53 -1.83797 0.00001 0.00000 -0.00059 -0.00059 -1.83856 D54 2.70466 -0.00001 0.00000 0.00003 0.00003 2.70470 D55 2.06865 0.00002 0.00000 -0.00067 -0.00067 2.06799 D56 2.67287 0.00002 0.00000 -0.00023 -0.00023 2.67264 D57 1.80653 0.00000 0.00000 -0.00059 -0.00059 1.80594 D58 -1.90263 0.00005 0.00000 -0.00055 -0.00055 -1.90318 D59 1.73710 0.00005 0.00000 0.00207 0.00207 1.73917 D60 2.54919 0.00000 0.00000 0.00002 0.00002 2.54921 D61 3.00887 -0.00001 0.00000 -0.00058 -0.00058 3.00830 D62 2.15146 -0.00001 0.00000 0.00213 0.00213 2.15358 D63 2.29015 0.00005 0.00000 0.00113 0.00113 2.29129 D64 3.10224 0.00000 0.00000 -0.00091 -0.00091 3.10132 D65 -2.72126 -0.00001 0.00000 -0.00151 -0.00151 -2.72277 D66 2.70451 0.00000 0.00000 0.00119 0.00119 2.70570 D67 1.26211 0.00004 0.00000 0.00086 0.00086 1.26298 D68 2.07420 -0.00001 0.00000 -0.00118 -0.00118 2.07301 D69 2.53388 -0.00002 0.00000 -0.00178 -0.00178 2.53210 D70 1.67647 -0.00002 0.00000 0.00092 0.00092 1.67739 D71 2.02699 0.00003 0.00000 0.00075 0.00075 2.02774 D72 1.67571 0.00000 0.00000 0.00137 0.00137 1.67707 D73 2.70402 0.00000 0.00000 0.00137 0.00137 2.70539 D74 2.15217 -0.00002 0.00000 0.00124 0.00124 2.15341 D75 1.26398 0.00002 0.00000 -0.00001 -0.00001 1.26397 D76 2.29229 0.00001 0.00000 0.00000 0.00000 2.29228 D77 1.74045 -0.00001 0.00000 -0.00014 -0.00014 1.74031 D78 2.07416 0.00000 0.00000 -0.00109 -0.00109 2.07307 D79 3.10246 0.00000 0.00000 -0.00108 -0.00108 3.10138 D80 2.55062 -0.00002 0.00000 -0.00121 -0.00121 2.54941 D81 2.53388 -0.00001 0.00000 -0.00161 -0.00160 2.53227 D82 -2.72100 -0.00001 0.00000 -0.00160 -0.00160 -2.72260 D83 3.01034 -0.00003 0.00000 -0.00173 -0.00173 3.00861 D84 0.90310 -0.00001 0.00000 0.00095 0.00095 0.90405 D85 -2.70107 -0.00003 0.00000 -0.00258 -0.00258 -2.70365 D86 -2.16146 0.00002 0.00000 0.00286 0.00286 -2.15859 D87 -2.28285 -0.00004 0.00000 -0.00442 -0.00442 -2.28727 D88 -1.74324 0.00001 0.00000 0.00103 0.00103 -1.74222 D89 -3.09338 -0.00002 0.00000 -0.00314 -0.00314 -3.09652 D90 -2.55377 0.00003 0.00000 0.00230 0.00230 -2.55147 D91 2.73074 -0.00001 0.00000 -0.00287 -0.00287 2.72787 D92 -3.01284 0.00004 0.00000 0.00258 0.00258 -3.01026 D93 -0.89744 0.00000 0.00000 -0.00356 -0.00357 -0.90101 D94 -3.13732 0.00000 0.00000 -0.00194 -0.00194 -3.13925 D95 -1.69589 0.00002 0.00000 0.00009 0.00009 -1.69580 D96 1.70324 -0.00001 0.00000 -0.00359 -0.00359 1.69965 D97 -3.13851 0.00001 0.00000 -0.00157 -0.00157 -3.14008 D98 -0.40781 -0.00001 0.00000 -0.00119 -0.00119 -0.40901 D99 -0.05060 -0.00002 0.00000 -0.00214 -0.00214 -0.05273 D100 1.61331 -0.00002 0.00000 0.00256 0.00256 1.61587 D101 -1.17218 0.00000 0.00000 0.00036 0.00036 -1.17182 D102 -2.33907 0.00000 0.00000 -0.00053 -0.00052 -2.33960 D103 -1.98185 -0.00001 0.00000 -0.00147 -0.00147 -1.98332 D104 -0.31795 0.00000 0.00000 0.00323 0.00323 -0.31472 D105 -3.10344 0.00002 0.00000 0.00102 0.00103 -3.10241 D106 1.39307 -0.00003 0.00000 -0.00239 -0.00239 1.39068 D107 1.75029 -0.00005 0.00000 -0.00333 -0.00333 1.74696 D108 -2.86899 -0.00004 0.00000 0.00136 0.00136 -2.86762 D109 0.62871 -0.00002 0.00000 -0.00084 -0.00084 0.62787 D110 -0.43678 0.00001 0.00000 -0.00248 -0.00248 -0.43926 D111 0.41896 0.00000 0.00000 -0.00410 -0.00410 0.41486 D112 0.06348 0.00003 0.00000 -0.00398 -0.00398 0.05949 D113 -1.60499 0.00001 0.00000 -0.00640 -0.00640 -1.61139 D114 1.18055 -0.00001 0.00000 -0.00422 -0.00422 1.17633 D115 -2.24122 0.00003 0.00000 0.00060 0.00060 -2.24062 D116 -1.38548 0.00003 0.00000 -0.00102 -0.00102 -1.38650 D117 -1.74097 0.00005 0.00000 -0.00091 -0.00091 -1.74187 D118 2.87375 0.00003 0.00000 -0.00333 -0.00333 2.87043 D119 -0.62389 0.00001 0.00000 -0.00115 -0.00115 -0.62503 D120 1.48902 -0.00002 0.00000 0.00026 0.00026 1.48928 D121 2.34476 -0.00003 0.00000 -0.00136 -0.00136 2.34340 D122 1.98928 -0.00001 0.00000 -0.00125 -0.00125 1.98803 D123 0.32081 -0.00002 0.00000 -0.00367 -0.00367 0.31715 D124 3.10636 -0.00004 0.00000 -0.00148 -0.00149 3.10487 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.008959 0.001800 NO RMS Displacement 0.001421 0.001200 NO Predicted change in Energy=-6.170535D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.440235 -0.043216 1.433203 2 6 0 1.475574 -0.779041 0.897235 3 1 0 1.969715 -0.281832 1.713400 4 1 0 2.004673 -1.638525 0.529715 5 6 0 -0.581076 -1.368681 -0.217073 6 1 0 -0.174947 -2.264655 -0.648928 7 1 0 -1.655392 -1.318746 -0.251272 8 6 0 0.087344 -0.773892 0.845744 9 1 0 1.813533 -0.871894 -2.282096 10 6 0 -0.104645 -0.140634 -1.746495 11 1 0 -0.596664 -0.640273 -2.562657 12 1 0 -0.636003 0.718829 -1.381399 13 6 0 1.950219 0.452196 -0.630336 14 1 0 1.540725 1.345753 -0.196644 15 1 0 3.024591 0.406813 -0.596254 16 6 0 1.283871 -0.143123 -1.694298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.121090 0.000000 3 H 2.437889 1.075879 0.000000 4 H 3.055958 1.074119 1.800819 0.000000 5 C 2.121346 2.412295 3.378535 2.704923 0.000000 6 H 3.056214 2.705899 3.756561 2.555774 1.074341 7 H 2.437425 3.378357 4.251650 3.756099 1.076019 8 C 1.075796 1.389194 2.130321 2.126879 1.389294 9 H 4.423757 3.198590 4.041850 2.920708 3.200823 10 C 3.198843 3.145467 4.036555 3.445872 2.018470 11 H 4.043247 4.035378 4.999944 4.162478 2.456132 12 H 2.922503 3.448846 4.167597 4.022766 2.390893 13 C 3.196544 2.018590 2.456069 2.391610 3.145447 14 H 2.917162 2.390725 2.545846 3.106246 3.445375 15 H 4.040574 2.456870 2.630873 2.547831 4.036953 16 C 3.572645 2.675292 3.478797 2.775251 2.676232 6 7 8 9 10 6 H 0.000000 7 H 1.801275 0.000000 8 C 2.127255 2.130127 0.000000 9 H 2.925931 4.044424 3.573893 0.000000 10 C 2.391875 2.455292 2.675365 2.121560 0.000000 11 H 2.545353 2.631298 3.478924 2.437501 1.076030 12 H 3.106487 2.543237 2.776979 3.056449 1.074390 13 C 3.449341 4.034892 2.674398 2.121370 2.412410 14 H 4.022827 4.161454 2.773406 3.056386 2.705296 15 H 4.168520 4.999880 3.478626 2.437994 3.378590 16 C 2.778821 3.479035 2.877735 1.075712 1.389499 11 12 13 14 15 11 H 0.000000 12 H 1.801132 0.000000 13 C 3.378456 2.706239 0.000000 14 H 3.756427 2.556330 1.074345 0.000000 15 H 4.251660 3.756827 1.075870 1.800877 0.000000 16 C 2.130168 2.127624 1.389403 2.127368 2.130314 16 16 C 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 1 0 -1.803281 0.001177 -1.279643 2 6 0 -0.976235 1.205821 0.257839 3 1 0 -1.301046 2.126031 -0.195180 4 1 0 -0.821995 1.276181 1.318495 5 6 0 -0.976247 -1.206474 0.255838 6 1 0 -0.824445 -1.279591 1.316884 7 1 0 -1.299635 -2.125614 -0.200690 8 6 0 -1.411501 0.000177 -0.277723 9 1 0 1.805710 0.001774 1.278638 10 6 0 0.976343 -1.206178 -0.255642 11 1 0 1.300921 -2.125175 0.200357 12 1 0 0.823370 -1.279589 -1.316549 13 6 0 0.975429 1.206231 -0.257632 14 1 0 0.819939 1.276738 -1.318325 15 1 0 1.300744 2.126482 0.194923 16 6 0 1.412164 0.000687 0.277501 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907898 4.0383510 2.4733336 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8071469524 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619320773 A.U. after 10 cycles Convg = 0.6529D-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 1 -0.000029222 0.000046061 -0.000005995 2 6 0.000005879 -0.000143286 0.000051030 3 1 -0.000022969 0.000132972 0.000057047 4 1 0.000060506 -0.000081619 -0.000072397 5 6 -0.000040431 -0.000122916 -0.000026680 6 1 0.000025533 0.000092012 -0.000040288 7 1 0.000003286 -0.000001335 0.000040483 8 6 -0.000106337 -0.000079534 0.000265946 9 1 0.000025161 -0.000099935 -0.000011289 10 6 0.000025055 0.000126703 -0.000113248 11 1 0.000019205 -0.000029754 0.000004794 12 1 0.000083629 -0.000078486 0.000029223 13 6 -0.000097567 0.000233543 -0.000159389 14 1 -0.000004481 -0.000046274 -0.000054081 15 1 0.000106971 -0.000136801 0.000021635 16 6 -0.000054217 0.000188651 0.000013208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265946 RMS 0.000091382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079712 RMS 0.000017411 Search for a saddle point. Step number 17 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 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03283 0.00152 0.00351 0.00526 0.00677 Eigenvalues --- 0.00714 0.00796 0.00876 0.00882 0.00923 Eigenvalues --- 0.00987 0.01054 0.01223 0.01230 0.01283 Eigenvalues --- 0.01444 0.01566 0.01724 0.02049 0.02745 Eigenvalues --- 0.03012 0.04085 0.04236 0.04539 0.04672 Eigenvalues --- 0.05239 0.05664 0.05836 0.13635 0.17716 Eigenvalues --- 0.18067 0.18495 0.19680 0.22292 0.23513 Eigenvalues --- 0.24015 0.24984 0.27116 0.29345 0.29839 Eigenvalues --- 0.30391 0.30808 Eigenvectors required to have negative eigenvalues: R9 R19 R10 R23 R21 1 -0.29240 0.27013 -0.20645 0.19039 0.18380 R11 R7 R17 R38 R35 1 -0.15160 0.14634 -0.14591 0.13932 -0.13894 RFO step: Lambda0=3.511998565D-08 Lambda=-5.55812167D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00179251 RMS(Int)= 0.00000540 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03296 0.00000 0.00000 0.00040 0.00041 2.03337 R2 6.04494 0.00002 0.00000 0.01241 0.01241 6.05735 R3 6.04059 0.00002 0.00000 0.01691 0.01691 6.05750 R4 6.75132 0.00001 0.00000 0.00954 0.00954 6.76086 R5 2.03312 0.00006 0.00000 0.00022 0.00022 2.03333 R6 2.02979 0.00007 0.00000 0.00126 0.00126 2.03105 R7 2.62520 0.00002 0.00000 0.00120 0.00120 2.62639 R8 6.04446 0.00000 0.00000 -0.00237 -0.00237 6.04209 R9 3.81458 0.00003 0.00000 0.00378 0.00378 3.81836 R10 4.51781 0.00000 0.00000 0.00673 0.00673 4.52454 R11 4.64281 0.00002 0.00000 -0.00165 -0.00164 4.64117 R12 5.05557 0.00001 0.00000 -0.00023 -0.00024 5.05533 R13 4.64130 0.00004 0.00000 0.00541 0.00541 4.64671 R14 5.24446 0.00002 0.00000 -0.00272 -0.00273 5.24174 R15 2.03021 -0.00004 0.00000 0.00079 0.00079 2.03100 R16 2.03338 -0.00001 0.00000 0.00020 0.00019 2.03358 R17 2.62539 0.00003 0.00000 0.00083 0.00083 2.62621 R18 6.04868 0.00000 0.00000 -0.00680 -0.00680 6.04188 R19 3.81436 0.00003 0.00000 0.00493 0.00493 3.81928 R20 4.64142 0.00000 0.00000 0.00036 0.00036 4.64178 R21 4.51813 -0.00002 0.00000 0.00622 0.00622 4.52435 R22 5.05735 0.00001 0.00000 -0.00182 -0.00182 5.05553 R23 4.51999 -0.00001 0.00000 -0.00239 -0.00239 4.51759 R24 5.25121 -0.00002 0.00000 -0.01001 -0.01001 5.24120 R25 4.63983 0.00003 0.00000 0.00722 0.00722 4.64705 R26 6.75368 0.00004 0.00000 -0.00093 -0.00093 6.75275 R27 5.05571 0.00004 0.00000 0.00731 0.00731 5.06302 R28 5.24773 -0.00001 0.00000 0.00706 0.00706 5.25479 R29 5.05388 0.00003 0.00000 0.00900 0.00900 5.06288 R30 5.24098 0.00001 0.00000 0.01485 0.01485 5.25583 R31 5.43813 0.00003 0.00000 0.00309 0.00310 5.44123 R32 2.03280 0.00004 0.00000 -0.00016 -0.00015 2.03265 R33 2.03340 0.00000 0.00000 -0.00010 -0.00009 2.03331 R34 2.03030 -0.00006 0.00000 -0.00105 -0.00105 2.02925 R35 2.62577 -0.00004 0.00000 -0.00155 -0.00155 2.62423 R36 2.03022 -0.00005 0.00000 -0.00138 -0.00138 2.02884 R37 2.03310 0.00008 0.00000 -0.00003 -0.00003 2.03307 R38 2.62559 -0.00005 0.00000 -0.00137 -0.00136 2.62423 A1 0.77357 -0.00001 0.00000 -0.00185 -0.00184 0.77172 A2 1.98572 0.00002 0.00000 0.00102 0.00102 1.98673 A3 2.07759 -0.00001 0.00000 -0.00238 -0.00238 2.07521 A4 2.37305 -0.00001 0.00000 0.00258 0.00257 2.37562 A5 1.49457 -0.00001 0.00000 0.00050 0.00051 1.49508 A6 1.51928 -0.00001 0.00000 0.00220 0.00220 1.52148 A7 2.28884 -0.00002 0.00000 0.00093 0.00092 2.28976 A8 2.07434 0.00000 0.00000 0.00137 0.00137 2.07571 A9 1.14244 -0.00001 0.00000 -0.00182 -0.00182 1.14063 A10 1.68435 0.00000 0.00000 -0.00376 -0.00376 1.68059 A11 2.14265 -0.00001 0.00000 -0.00516 -0.00517 2.13748 A12 1.43806 -0.00001 0.00000 -0.00499 -0.00499 1.43308 A13 2.22147 0.00001 0.00000 0.00294 0.00294 2.22441 A14 0.70851 0.00000 0.00000 0.00005 0.00005 0.70856 A15 1.12423 -0.00001 0.00000 -0.00115 -0.00115 1.12308 A16 0.85419 0.00000 0.00000 0.00028 0.00028 0.85447 A17 0.76078 0.00001 0.00000 -0.00055 -0.00055 0.76023 A18 0.85987 -0.00002 0.00000 -0.00131 -0.00130 0.85857 A19 0.85210 0.00000 0.00000 0.00036 0.00036 0.85246 A20 1.98598 0.00001 0.00000 0.00106 0.00107 1.98704 A21 2.07451 0.00000 0.00000 0.00150 0.00150 2.07600 A22 1.14537 -0.00002 0.00000 -0.00515 -0.00515 1.14022 A23 1.43624 -0.00001 0.00000 -0.00348 -0.00348 1.43276 A24 2.14252 -0.00002 0.00000 -0.00509 -0.00509 2.13743 A25 2.07694 -0.00001 0.00000 -0.00183 -0.00184 2.07510 A26 2.37349 0.00000 0.00000 0.00176 0.00175 2.37525 A27 1.52032 0.00001 0.00000 0.00097 0.00097 1.52130 A28 1.49178 0.00001 0.00000 0.00273 0.00273 1.49451 A29 2.28757 -0.00001 0.00000 0.00183 0.00183 2.28940 A30 2.22265 0.00000 0.00000 0.00150 0.00149 2.22414 A31 0.70771 0.00000 0.00000 0.00092 0.00092 0.70863 A32 0.85344 -0.00001 0.00000 0.00084 0.00084 0.85428 A33 1.12353 -0.00001 0.00000 -0.00015 -0.00015 1.12337 A34 0.76100 -0.00001 0.00000 -0.00058 -0.00058 0.76042 A35 0.85194 -0.00001 0.00000 0.00038 0.00038 0.85232 A36 0.85975 -0.00002 0.00000 -0.00090 -0.00090 0.85884 A37 2.06274 0.00001 0.00000 0.00105 0.00105 2.06380 A38 2.06301 0.00000 0.00000 0.00088 0.00088 2.06389 A39 2.39412 -0.00001 0.00000 0.00501 0.00501 2.39912 A40 1.51589 0.00000 0.00000 0.00411 0.00411 1.52000 A41 1.51391 0.00000 0.00000 0.00641 0.00641 1.52032 A42 2.10314 -0.00002 0.00000 -0.00142 -0.00143 2.10172 A43 1.67951 -0.00002 0.00000 -0.00188 -0.00188 1.67763 A44 1.86713 -0.00003 0.00000 -0.00322 -0.00322 1.86391 A45 1.68019 -0.00002 0.00000 -0.00247 -0.00247 1.67772 A46 1.86691 -0.00002 0.00000 -0.00311 -0.00311 1.86380 A47 0.63200 -0.00001 0.00000 -0.00030 -0.00030 0.63170 A48 0.97478 -0.00002 0.00000 -0.00090 -0.00090 0.97387 A49 0.63189 0.00000 0.00000 -0.00018 -0.00018 0.63172 A50 0.97509 -0.00001 0.00000 -0.00148 -0.00147 0.97361 A51 0.93563 -0.00002 0.00000 -0.00147 -0.00147 0.93416 A52 1.03855 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2.10528 D1 2.06758 0.00000 0.00000 -0.00132 -0.00132 2.06626 D2 1.80571 0.00001 0.00000 -0.00164 -0.00164 1.80406 D3 2.67228 0.00000 0.00000 -0.00117 -0.00117 2.67111 D4 2.70572 0.00000 0.00000 -0.00124 -0.00123 2.70449 D5 -1.83981 0.00001 0.00000 0.00240 0.00239 -1.83742 D6 -2.06391 0.00000 0.00000 -0.00290 -0.00291 -2.06682 D7 -2.66769 -0.00002 0.00000 -0.00385 -0.00386 -2.67155 D8 1.83921 -0.00001 0.00000 -0.00275 -0.00275 1.83647 D9 -2.70928 0.00002 0.00000 0.00393 0.00390 -2.70537 D10 0.31728 0.00000 0.00000 -0.00356 -0.00356 0.31372 D11 3.10476 -0.00003 0.00000 -0.00178 -0.00178 3.10297 D12 2.34223 -0.00003 0.00000 -0.00047 -0.00047 2.34176 D13 1.98676 -0.00001 0.00000 -0.00013 -0.00013 1.98663 D14 2.87123 0.00002 0.00000 -0.00322 -0.00322 2.86801 D15 -0.62448 0.00000 0.00000 -0.00144 -0.00144 -0.62592 D16 -1.38700 0.00000 0.00000 -0.00013 -0.00013 -1.38713 D17 -1.74248 0.00001 0.00000 0.00022 0.00022 -1.74226 D18 -1.60959 0.00002 0.00000 -0.00707 -0.00708 -1.61667 D19 1.17788 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0.00000 -0.00197 -0.00197 2.06601 D56 2.67264 -0.00001 0.00000 -0.00225 -0.00225 2.67039 D57 1.80594 -0.00001 0.00000 -0.00168 -0.00168 1.80426 D58 -1.90318 -0.00002 0.00000 -0.00197 -0.00197 -1.90515 D59 1.73917 -0.00002 0.00000 0.00115 0.00115 1.74032 D60 2.54921 -0.00001 0.00000 -0.00060 -0.00060 2.54861 D61 3.00830 0.00000 0.00000 -0.00055 -0.00055 3.00774 D62 2.15358 -0.00001 0.00000 0.00087 0.00088 2.15446 D63 2.29129 0.00000 0.00000 -0.00006 -0.00006 2.29122 D64 3.10132 0.00001 0.00000 -0.00181 -0.00181 3.09952 D65 -2.72277 0.00002 0.00000 -0.00177 -0.00177 -2.72454 D66 2.70570 0.00000 0.00000 -0.00034 -0.00034 2.70536 D67 1.26298 -0.00001 0.00000 0.00049 0.00049 1.26346 D68 2.07301 0.00000 0.00000 -0.00126 -0.00126 2.07175 D69 2.53210 0.00001 0.00000 -0.00122 -0.00122 2.53089 D70 1.67739 0.00000 0.00000 0.00021 0.00021 1.67760 D71 2.02774 0.00001 0.00000 0.00005 0.00005 2.02779 D72 1.67707 0.00000 0.00000 -0.00045 -0.00045 1.67662 D73 2.70539 -0.00001 0.00000 0.00030 0.00030 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-3.01026 0.00001 0.00000 0.00090 0.00090 -3.00936 D93 -0.90101 0.00000 0.00000 -0.00042 -0.00043 -0.90144 D94 -3.13925 0.00001 0.00000 -0.00320 -0.00320 3.14073 D95 -1.69580 0.00000 0.00000 -0.00157 -0.00156 -1.69737 D96 1.69965 0.00002 0.00000 -0.00244 -0.00245 1.69720 D97 -3.14008 0.00001 0.00000 -0.00081 -0.00081 -3.14089 D98 -0.40901 0.00000 0.00000 -0.00202 -0.00201 -0.41102 D99 -0.05273 0.00002 0.00000 -0.00218 -0.00218 -0.05491 D100 1.61587 -0.00002 0.00000 -0.00280 -0.00280 1.61307 D101 -1.17182 0.00000 0.00000 -0.00403 -0.00403 -1.17585 D102 -2.33960 0.00001 0.00000 0.00241 0.00242 -2.33718 D103 -1.98332 0.00002 0.00000 0.00225 0.00226 -1.98107 D104 -0.31472 -0.00001 0.00000 0.00163 0.00164 -0.31308 D105 -3.10241 0.00000 0.00000 0.00041 0.00041 -3.10200 D106 1.39068 -0.00001 0.00000 -0.00160 -0.00160 1.38908 D107 1.74696 0.00001 0.00000 -0.00176 -0.00176 1.74520 D108 -2.86762 -0.00003 0.00000 -0.00238 -0.00238 -2.87001 D109 0.62787 -0.00002 0.00000 -0.00361 -0.00361 0.62426 D110 -0.43926 -0.00002 0.00000 -0.00368 -0.00367 -0.44293 D111 0.41486 -0.00001 0.00000 -0.00439 -0.00438 0.41048 D112 0.05949 0.00000 0.00000 -0.00516 -0.00516 0.05434 D113 -1.61139 0.00002 0.00000 -0.00191 -0.00190 -1.61329 D114 1.17633 0.00000 0.00000 -0.00073 -0.00072 1.17561 D115 -2.24062 -0.00001 0.00000 -0.00310 -0.00310 -2.24373 D116 -1.38650 0.00000 0.00000 -0.00381 -0.00381 -1.39032 D117 -1.74187 0.00000 0.00000 -0.00459 -0.00459 -1.74646 D118 2.87043 0.00002 0.00000 -0.00133 -0.00133 2.86909 D119 -0.62503 0.00000 0.00000 -0.00016 -0.00016 -0.62519 D120 1.48928 -0.00004 0.00000 -0.00529 -0.00530 1.48399 D121 2.34340 -0.00003 0.00000 -0.00600 -0.00601 2.33739 D122 1.98803 -0.00002 0.00000 -0.00678 -0.00678 1.98125 D123 0.31715 -0.00001 0.00000 -0.00352 -0.00353 0.31362 D124 3.10487 -0.00002 0.00000 -0.00235 -0.00235 3.10252 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.009755 0.001800 NO RMS Displacement 0.001793 0.001200 NO Predicted change in Energy=-2.768631D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.443581 -0.048214 1.438365 2 6 0 1.474901 -0.777881 0.898027 3 1 0 1.966629 -0.279541 1.715110 4 1 0 2.006839 -1.635965 0.529379 5 6 0 -0.580712 -1.369395 -0.217082 6 1 0 -0.172260 -2.262750 -0.653196 7 1 0 -1.655259 -1.321250 -0.249807 8 6 0 0.085987 -0.775181 0.847708 9 1 0 1.811120 -0.874170 -2.280123 10 6 0 -0.104625 -0.138536 -1.747795 11 1 0 -0.598291 -0.639169 -2.562285 12 1 0 -0.634270 0.721251 -1.382607 13 6 0 1.951591 0.452412 -0.632308 14 1 0 1.544517 1.347722 -0.201774 15 1 0 3.025704 0.403052 -0.596077 16 6 0 1.282993 -0.143306 -1.693690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.122488 0.000000 3 H 2.437050 1.075994 0.000000 4 H 3.058066 1.074787 1.802071 0.000000 5 C 2.122458 2.412240 3.377883 2.706230 0.000000 6 H 3.058171 2.706338 3.757237 2.557305 1.074761 7 H 2.436947 3.377969 4.250192 3.757278 1.076123 8 C 1.076011 1.389828 2.129520 2.128838 1.389733 9 H 4.426402 3.197335 4.042233 2.917522 3.197225 10 C 3.205412 3.147068 4.037534 3.447621 2.021077 11 H 4.047020 4.036227 5.000426 4.163975 2.456322 12 H 2.930243 3.449245 4.166786 4.023382 2.394183 13 C 3.205490 2.020589 2.458933 2.390374 3.147055 14 H 2.931080 2.394284 2.549628 3.106559 3.449573 15 H 4.047040 2.456000 2.632329 2.542110 4.036265 16 C 3.577691 2.675166 3.479344 2.773809 2.675269 6 7 8 9 10 6 H 0.000000 7 H 1.802340 0.000000 8 C 2.128912 2.129477 0.000000 9 H 2.916991 4.042010 3.573403 0.000000 10 C 2.390607 2.459115 2.679232 2.120049 0.000000 11 H 2.542074 2.632484 3.480631 2.437233 1.075981 12 H 3.106405 2.549013 2.780717 3.054641 1.073834 13 C 3.447214 4.037518 2.679163 2.120105 2.412790 14 H 4.023258 4.167048 2.781266 3.054081 2.705330 15 H 4.163740 5.000453 3.480615 2.437728 3.379161 16 C 2.773523 3.479321 2.879374 1.075632 1.388681 11 12 13 14 15 11 H 0.000000 12 H 1.801021 0.000000 13 C 3.379092 2.705901 0.000000 14 H 3.756511 2.556158 1.073614 0.000000 15 H 4.252710 3.757031 1.075856 1.800497 0.000000 16 C 2.130626 2.126059 1.388681 2.125411 2.130798 16 16 C 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 1 0 -1.810788 0.000065 -1.277710 2 6 0 -0.976326 1.206269 0.256466 3 1 0 -1.302014 2.125210 -0.198767 4 1 0 -0.819589 1.278854 1.317283 5 6 0 -0.976773 -1.205971 0.256801 6 1 0 -0.819552 -1.278451 1.317528 7 1 0 -1.302473 -2.124981 -0.198588 8 6 0 -1.414151 0.000102 -0.277471 9 1 0 1.802259 -0.000370 1.279422 10 6 0 0.977923 -1.206484 -0.256927 11 1 0 1.299826 -2.126440 0.198917 12 1 0 0.825598 -1.278297 -1.317473 13 6 0 0.978034 1.206306 -0.256622 14 1 0 0.826809 1.277860 -1.317121 15 1 0 1.300121 2.126270 0.198783 16 6 0 1.411260 -0.000176 0.277373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906236 4.0322950 2.4708374 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7421278684 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619314782 A.U. after 10 cycles Convg = 0.7180D-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 1 0.000114291 -0.000045801 -0.000202573 2 6 -0.000178428 -0.000058507 0.000116472 3 1 0.000189868 0.000008480 -0.000065422 4 1 -0.000323371 0.000271606 0.000238954 5 6 -0.000101012 0.000017265 0.000377588 6 1 -0.000159490 0.000316311 0.000333149 7 1 0.000060033 -0.000091734 -0.000196830 8 6 0.000452934 -0.000412205 -0.000708391 9 1 0.000093830 -0.000222369 -0.000067694 10 6 -0.000251417 0.000042186 0.000253275 11 1 0.000176357 0.000025102 -0.000074412 12 1 -0.000259813 0.000175116 0.000225643 13 6 -0.000136360 0.000055763 0.000467939 14 1 -0.000200940 0.000346257 0.000431834 15 1 0.000061612 -0.000087648 -0.000223709 16 6 0.000461907 -0.000339822 -0.000905824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905824 RMS 0.000284117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000284807 RMS 0.000062946 Search for a saddle point. Step number 18 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 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03290 -0.00215 0.00446 0.00526 0.00671 Eigenvalues --- 0.00714 0.00796 0.00874 0.00880 0.00974 Eigenvalues --- 0.01011 0.01120 0.01188 0.01228 0.01345 Eigenvalues --- 0.01444 0.01566 0.01724 0.02048 0.02716 Eigenvalues --- 0.03142 0.04079 0.04224 0.04551 0.04765 Eigenvalues --- 0.05276 0.05665 0.05838 0.13639 0.17863 Eigenvalues --- 0.18067 0.18521 0.19687 0.22300 0.23518 Eigenvalues --- 0.24018 0.24984 0.27130 0.29351 0.29850 Eigenvalues --- 0.30389 0.30806 Eigenvectors required to have negative eigenvalues: R9 R19 R10 R23 R21 1 -0.28925 0.27335 -0.20363 0.18820 0.18646 R11 R17 R7 R38 R35 1 -0.14995 -0.14672 0.14607 0.13986 -0.13826 RFO step: Lambda0=1.168217473D-07 Lambda=-2.15731751D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.617 Iteration 1 RMS(Cart)= 0.01552901 RMS(Int)= 0.00038535 Iteration 2 RMS(Cart)= 0.00020341 RMS(Int)= 0.00024065 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00024065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03337 -0.00001 0.00000 0.00335 0.00413 2.03750 R2 6.05735 -0.00011 0.00000 0.05516 0.05549 6.11285 R3 6.05750 -0.00013 0.00000 0.11794 0.11723 6.17473 R4 6.76086 0.00001 0.00000 0.09871 0.09866 6.85952 R5 2.03333 0.00006 0.00000 -0.00134 -0.00136 2.03197 R6 2.03105 -0.00028 0.00000 -0.01304 -0.01322 2.01783 R7 2.62639 -0.00016 0.00000 -0.01371 -0.01348 2.61291 R8 6.04209 0.00010 0.00000 0.10050 0.10002 6.14211 R9 3.81836 -0.00004 0.00000 0.04230 0.04245 3.86081 R10 4.52454 0.00006 0.00000 0.01945 0.01966 4.54420 R11 4.64117 0.00004 0.00000 0.03569 0.03629 4.67746 R12 5.05533 0.00008 0.00000 0.06889 0.06856 5.12389 R13 4.64671 -0.00006 0.00000 0.02918 0.02935 4.67606 R14 5.24174 -0.00004 0.00000 0.07995 0.07982 5.32156 R15 2.03100 -0.00023 0.00000 -0.00864 -0.00846 2.02255 R16 2.03358 -0.00002 0.00000 -0.00012 -0.00009 2.03349 R17 2.62621 -0.00019 0.00000 -0.00803 -0.00781 2.61841 R18 6.04188 0.00010 0.00000 0.02969 0.02981 6.07169 R19 3.81928 0.00002 0.00000 0.03259 0.03253 3.85181 R20 4.64178 0.00005 0.00000 0.03725 0.03730 4.67907 R21 4.52435 0.00006 0.00000 0.01849 0.01842 4.54277 R22 5.05553 0.00007 0.00000 0.03404 0.03399 5.08952 R23 4.51759 -0.00006 0.00000 0.00264 0.00256 4.52015 R24 5.24120 -0.00003 0.00000 -0.02208 -0.02210 5.21910 R25 4.64705 -0.00006 0.00000 0.03384 0.03398 4.68104 R26 6.75275 -0.00001 0.00000 0.04116 0.04144 6.79419 R27 5.06302 -0.00007 0.00000 0.01121 0.01116 5.07418 R28 5.25479 0.00001 0.00000 -0.01115 -0.01136 5.24344 R29 5.06288 -0.00008 0.00000 0.03751 0.03718 5.10006 R30 5.25583 0.00003 0.00000 0.07120 0.07082 5.32665 R31 5.44123 0.00001 0.00000 0.03699 0.03717 5.47839 R32 2.03265 0.00004 0.00000 0.00133 0.00143 2.03408 R33 2.03331 -0.00004 0.00000 0.00170 0.00175 2.03505 R34 2.02925 0.00017 0.00000 0.00717 0.00731 2.03656 R35 2.62423 0.00015 0.00000 0.01047 0.01063 2.63485 R36 2.02884 0.00028 0.00000 0.00846 0.00868 2.03751 R37 2.03307 0.00003 0.00000 0.00016 0.00000 2.03308 R38 2.62423 0.00022 0.00000 0.00772 0.00800 2.63223 A1 0.77172 0.00005 0.00000 -0.01074 -0.01062 0.76110 A2 1.98673 -0.00001 0.00000 -0.00021 -0.00035 1.98638 A3 2.07521 0.00006 0.00000 0.01105 0.01083 2.08604 A4 2.37562 0.00000 0.00000 -0.00478 -0.00511 2.37051 A5 1.49508 -0.00008 0.00000 -0.02135 -0.02123 1.47385 A6 1.52148 -0.00003 0.00000 0.01373 0.01414 1.53562 A7 2.28976 0.00001 0.00000 -0.01379 -0.01384 2.27593 A8 2.07571 -0.00006 0.00000 -0.00621 -0.00579 2.06992 A9 1.14063 -0.00002 0.00000 0.01780 0.01788 1.15850 A10 1.68059 0.00002 0.00000 -0.00966 -0.00950 1.67109 A11 2.13748 0.00009 0.00000 -0.01235 -0.01283 2.12466 A12 1.43308 0.00002 0.00000 -0.02482 -0.02448 1.40859 A13 2.22441 0.00002 0.00000 0.00072 -0.00061 2.22380 A14 0.70856 0.00005 0.00000 -0.01507 -0.01473 0.69383 A15 1.12308 0.00011 0.00000 -0.01155 -0.01132 1.11176 A16 0.85447 0.00003 0.00000 -0.01963 -0.01943 0.83504 A17 0.76023 0.00005 0.00000 -0.00205 -0.00204 0.75819 A18 0.85857 0.00011 0.00000 -0.00258 -0.00247 0.85610 A19 0.85246 0.00002 0.00000 -0.01373 -0.01369 0.83877 A20 1.98704 -0.00001 0.00000 0.00174 0.00165 1.98870 A21 2.07600 -0.00006 0.00000 -0.00631 -0.00630 2.06970 A22 1.14022 -0.00001 0.00000 -0.02474 -0.02472 1.11550 A23 1.43276 0.00003 0.00000 -0.00299 -0.00310 1.42966 A24 2.13743 0.00006 0.00000 -0.01085 -0.01107 2.12636 A25 2.07510 0.00006 0.00000 0.01318 0.01310 2.08820 A26 2.37525 -0.00001 0.00000 -0.01045 -0.01068 2.36457 A27 1.52130 -0.00002 0.00000 -0.00272 -0.00255 1.51874 A28 1.49451 -0.00005 0.00000 0.01157 0.01170 1.50621 A29 2.28940 0.00000 0.00000 0.00205 0.00181 2.29121 A30 2.22414 0.00001 0.00000 -0.00957 -0.00963 2.21451 A31 0.70863 0.00004 0.00000 -0.00077 -0.00068 0.70794 A32 0.85428 0.00001 0.00000 -0.00693 -0.00685 0.84743 A33 1.12337 0.00007 0.00000 0.00060 0.00071 1.12408 A34 0.76042 0.00002 0.00000 -0.00166 -0.00163 0.75879 A35 0.85232 0.00000 0.00000 -0.00798 -0.00793 0.84439 A36 0.85884 0.00007 0.00000 0.00121 0.00132 0.86016 A37 2.06380 -0.00004 0.00000 -0.00227 -0.00284 2.06096 A38 2.06389 -0.00004 0.00000 -0.00409 -0.00460 2.05929 A39 2.39912 0.00002 0.00000 0.04196 0.04191 2.44103 A40 1.52000 -0.00006 0.00000 0.02535 0.02566 1.54565 A41 1.52032 -0.00009 0.00000 0.05310 0.05316 1.57348 A42 2.10172 0.00009 0.00000 0.02242 0.02215 2.12387 A43 1.67763 0.00007 0.00000 0.01355 0.01311 1.69074 A44 1.86391 0.00008 0.00000 0.00638 0.00582 1.86973 A45 1.67772 0.00008 0.00000 -0.00114 -0.00122 1.67650 A46 1.86380 0.00011 0.00000 0.00557 0.00547 1.86927 A47 0.63170 0.00004 0.00000 -0.00241 -0.00237 0.62932 A48 0.97387 0.00008 0.00000 0.00106 0.00112 0.97499 A49 0.63172 0.00005 0.00000 -0.00189 -0.00183 0.62989 A50 0.97361 0.00011 0.00000 -0.00331 -0.00321 0.97040 A51 0.93416 0.00006 0.00000 -0.00377 -0.00374 0.93042 A52 1.03606 0.00009 0.00000 -0.00153 -0.00149 1.03457 A53 1.03644 0.00007 0.00000 0.00091 0.00095 1.03739 A54 0.95504 0.00007 0.00000 0.00383 0.00389 0.95892 A55 0.76939 0.00007 0.00000 0.00344 0.00347 0.77286 A56 0.76907 0.00010 0.00000 -0.00170 -0.00160 0.76747 A57 0.77361 -0.00005 0.00000 -0.00692 -0.00696 0.76665 A58 0.70660 -0.00004 0.00000 -0.01234 -0.01226 0.69434 A59 1.12289 -0.00008 0.00000 -0.01487 -0.01477 1.10812 A60 0.85181 -0.00002 0.00000 -0.00872 -0.00867 0.84314 A61 2.37032 0.00001 0.00000 -0.01031 -0.01017 2.36015 A62 1.14532 0.00001 0.00000 -0.00586 -0.00573 1.13959 A63 0.76105 -0.00004 0.00000 -0.00470 -0.00469 0.75635 A64 0.85966 -0.00009 0.00000 -0.00657 -0.00646 0.85320 A65 1.49090 0.00006 0.00000 0.01183 0.01183 1.50273 A66 2.14335 -0.00008 0.00000 -0.00853 -0.00869 2.13467 A67 0.85058 -0.00002 0.00000 -0.00195 -0.00195 0.84864 A68 1.51881 0.00003 0.00000 -0.00142 -0.00130 1.51751 A69 1.43731 -0.00002 0.00000 0.00305 0.00304 1.44035 A70 2.22018 -0.00002 0.00000 -0.00360 -0.00395 2.21623 A71 2.28551 -0.00001 0.00000 0.00195 0.00203 2.28754 A72 1.98632 0.00001 0.00000 0.00609 0.00606 1.99238 A73 2.07870 -0.00006 0.00000 -0.01445 -0.01457 2.06414 A74 2.07413 0.00006 0.00000 0.01151 0.01169 2.08582 A75 0.70653 -0.00003 0.00000 -0.02580 -0.02547 0.68106 A76 0.85184 0.00000 0.00000 -0.02045 -0.02004 0.83180 A77 1.14602 0.00000 0.00000 0.02926 0.02920 1.17522 A78 2.37040 0.00002 0.00000 -0.00226 -0.00339 2.36701 A79 0.85064 0.00001 0.00000 -0.00652 -0.00649 0.84416 A80 1.43813 -0.00005 0.00000 -0.02706 -0.02680 1.41133 A81 1.51886 0.00002 0.00000 0.01656 0.01722 1.53608 A82 2.22043 0.00000 0.00000 0.01059 0.00996 2.23040 A83 2.28575 0.00000 0.00000 -0.01105 -0.01157 2.27418 A84 1.98592 0.00000 0.00000 0.00451 0.00474 1.99066 A85 2.07337 0.00008 0.00000 0.01457 0.01466 2.08803 A86 2.07915 -0.00007 0.00000 -0.01851 -0.01877 2.06038 A87 0.63139 -0.00004 0.00000 -0.01417 -0.01396 0.61744 A88 0.97474 -0.00009 0.00000 -0.02397 -0.02366 0.95108 A89 0.63138 -0.00004 0.00000 -0.01427 -0.01419 0.61719 A90 0.97481 -0.00009 0.00000 -0.01639 -0.01642 0.95838 A91 2.39249 -0.00003 0.00000 -0.00759 -0.00774 2.38475 A92 0.93543 -0.00006 0.00000 -0.00798 -0.00796 0.92748 A93 1.03900 -0.00008 0.00000 -0.00431 -0.00437 1.03463 A94 1.68126 -0.00007 0.00000 -0.01562 -0.01586 1.66541 A95 1.03887 -0.00008 0.00000 -0.00923 -0.00911 1.02976 A96 0.95824 -0.00006 0.00000 -0.00166 -0.00161 0.95663 A97 0.77133 -0.00009 0.00000 -0.01463 -0.01438 0.75695 A98 1.51394 0.00005 0.00000 0.02960 0.02950 1.54345 A99 1.86903 -0.00009 0.00000 -0.00937 -0.00980 1.85923 A100 1.03869 -0.00004 0.00000 -0.02091 -0.02069 1.01799 A101 1.68117 -0.00008 0.00000 -0.00353 -0.00370 1.67747 A102 0.77140 -0.00009 0.00000 -0.00602 -0.00603 0.76537 A103 1.51368 0.00005 0.00000 -0.00062 -0.00039 1.51329 A104 1.86889 -0.00011 0.00000 -0.00867 -0.00888 1.86001 A105 2.06202 0.00004 0.00000 0.00317 0.00332 2.06534 A106 2.06211 0.00003 0.00000 0.00534 0.00544 2.06755 A107 2.10528 -0.00009 0.00000 -0.00839 -0.00867 2.09661 D1 2.06626 -0.00003 0.00000 -0.01318 -0.01328 2.05297 D2 1.80406 -0.00002 0.00000 -0.01772 -0.01787 1.78620 D3 2.67111 -0.00001 0.00000 -0.01397 -0.01409 2.65701 D4 2.70449 -0.00005 0.00000 -0.00423 -0.00440 2.70009 D5 -1.83742 -0.00004 0.00000 0.00193 0.00185 -1.83556 D6 -2.06682 0.00002 0.00000 -0.04102 -0.04167 -2.10849 D7 -2.67155 -0.00001 0.00000 -0.04882 -0.04946 -2.72101 D8 1.83647 0.00007 0.00000 0.00688 0.00665 1.84312 D9 -2.70537 0.00006 0.00000 0.04238 0.04245 -2.66293 D10 0.31372 0.00000 0.00000 -0.07413 -0.07422 0.23950 D11 3.10297 0.00003 0.00000 -0.02438 -0.02459 3.07839 D12 2.34176 0.00000 0.00000 -0.03439 -0.03462 2.30715 D13 1.98663 -0.00004 0.00000 -0.04112 -0.04130 1.94533 D14 2.86801 -0.00002 0.00000 -0.06572 -0.06570 2.80231 D15 -0.62592 0.00001 0.00000 -0.01597 -0.01607 -0.64199 D16 -1.38713 -0.00002 0.00000 -0.02598 -0.02610 -1.41323 D17 -1.74226 -0.00006 0.00000 -0.03271 -0.03279 -1.77505 D18 -1.61667 -0.00003 0.00000 -0.10717 -0.10688 -1.72355 D19 1.17258 -0.00001 0.00000 -0.05743 -0.05725 1.11533 D20 0.41137 -0.00003 0.00000 -0.06743 -0.06728 0.34409 D21 0.05624 -0.00007 0.00000 -0.07417 -0.07397 -0.01773 D22 -2.70630 -0.00005 0.00000 0.02402 0.02382 -2.68248 D23 1.84109 -0.00003 0.00000 0.00553 0.00557 1.84667 D24 -2.06658 -0.00002 0.00000 -0.02808 -0.02836 -2.09494 D25 -1.80466 -0.00001 0.00000 -0.03226 -0.03254 -1.83720 D26 -2.67077 0.00000 0.00000 -0.03586 -0.03609 -2.70687 D27 2.59133 -0.00001 0.00000 -0.00226 -0.00262 2.58871 D28 1.90465 0.00000 0.00000 -0.03672 -0.03753 1.86713 D29 -1.74065 -0.00006 0.00000 -0.01092 -0.01122 -1.75187 D30 -2.54893 -0.00004 0.00000 0.00819 0.00819 -2.54074 D31 -3.00802 -0.00001 0.00000 0.00897 0.00908 -2.99894 D32 -2.15427 -0.00002 0.00000 0.03092 0.03093 -2.12334 D33 -1.26392 0.00001 0.00000 -0.05232 -0.05277 -1.31670 D34 -2.07220 0.00003 0.00000 -0.03321 -0.03337 -2.10557 D35 -2.53130 0.00006 0.00000 -0.03243 -0.03247 -2.56377 D36 -1.67754 0.00005 0.00000 -0.01048 -0.01063 -1.68817 D37 -2.29148 0.00000 0.00000 -0.05732 -0.05768 -2.34916 D38 -3.09976 0.00002 0.00000 -0.03821 -0.03827 -3.13804 D39 2.72433 0.00005 0.00000 -0.03743 -0.03738 2.68695 D40 -2.70510 0.00004 0.00000 -0.01548 -0.01553 -2.72064 D41 -2.86851 0.00003 0.00000 0.02512 0.02516 -2.84335 D42 0.62544 0.00000 0.00000 -0.02499 -0.02476 0.60068 D43 1.38634 0.00003 0.00000 -0.03270 -0.03266 1.35368 D44 1.74142 0.00008 0.00000 -0.03981 -0.03984 1.70157 D45 -0.31320 0.00000 0.00000 0.04144 0.04143 -0.27177 D46 -3.10243 -0.00002 0.00000 -0.00867 -0.00850 -3.11093 D47 -2.34154 0.00000 0.00000 -0.01638 -0.01640 -2.35793 D48 -1.98646 0.00006 0.00000 -0.02349 -0.02358 -2.01003 D49 1.61657 0.00003 0.00000 0.04238 0.04236 1.65893 D50 -1.17267 0.00001 0.00000 -0.00773 -0.00756 -1.18023 D51 -0.41177 0.00003 0.00000 -0.01544 -0.01546 -0.42723 D52 -0.05669 0.00009 0.00000 -0.02255 -0.02264 -0.07933 D53 -1.84142 0.00004 0.00000 -0.00031 -0.00014 -1.84156 D54 2.70580 0.00006 0.00000 0.01825 0.01790 2.72370 D55 2.06601 0.00001 0.00000 -0.02418 -0.02431 2.04170 D56 2.67039 -0.00002 0.00000 -0.02468 -0.02485 2.64554 D57 1.80426 0.00001 0.00000 -0.02126 -0.02134 1.78291 D58 -1.90515 -0.00001 0.00000 -0.02268 -0.02269 -1.92784 D59 1.74032 0.00006 0.00000 0.03087 0.03111 1.77143 D60 2.54861 0.00005 0.00000 0.01191 0.01204 2.56065 D61 3.00774 0.00001 0.00000 0.00422 0.00439 3.01213 D62 2.15446 0.00004 0.00000 0.03513 0.03518 2.18964 D63 2.29122 -0.00002 0.00000 -0.00934 -0.00933 2.28190 D64 3.09952 -0.00003 0.00000 -0.02829 -0.02840 3.07112 D65 -2.72454 -0.00007 0.00000 -0.03599 -0.03605 -2.76059 D66 2.70536 -0.00004 0.00000 -0.00507 -0.00525 2.70011 D67 1.26346 -0.00001 0.00000 -0.01022 -0.01012 1.25334 D68 2.07175 -0.00002 0.00000 -0.02918 -0.02919 2.04256 D69 2.53089 -0.00006 0.00000 -0.03687 -0.03684 2.49404 D70 1.67760 -0.00003 0.00000 -0.00596 -0.00605 1.67156 D71 2.02779 0.00004 0.00000 0.02953 0.02964 2.05743 D72 1.67662 0.00004 0.00000 0.00829 0.00848 1.68510 D73 2.70569 0.00004 0.00000 0.00590 0.00602 2.71171 D74 2.15648 -0.00003 0.00000 0.02278 0.02302 2.17951 D75 1.25977 0.00000 0.00000 -0.02295 -0.02303 1.23674 D76 2.28884 -0.00001 0.00000 -0.02534 -0.02549 2.26335 D77 1.73963 -0.00007 0.00000 -0.00845 -0.00849 1.73115 D78 2.07022 0.00003 0.00000 -0.02240 -0.02241 2.04780 D79 3.09928 0.00002 0.00000 -0.02479 -0.02487 3.07442 D80 2.55008 -0.00004 0.00000 -0.00791 -0.00787 2.54221 D81 2.52872 0.00007 0.00000 -0.02622 -0.02620 2.50252 D82 -2.72540 0.00006 0.00000 -0.02861 -0.02865 -2.75405 D83 3.00858 -0.00001 0.00000 -0.01173 -0.01165 2.99693 D84 0.90175 0.00003 0.00000 -0.00212 -0.00221 0.89954 D85 -2.70554 -0.00004 0.00000 -0.02799 -0.02776 -2.73330 D86 -2.15673 0.00005 0.00000 0.04191 0.04192 -2.11480 D87 -2.28925 -0.00001 0.00000 -0.04282 -0.04270 -2.33195 D88 -1.74044 0.00008 0.00000 0.02708 0.02699 -1.71345 D89 -3.09967 -0.00003 0.00000 -0.04262 -0.04253 3.14098 D90 -2.55086 0.00006 0.00000 0.02728 0.02715 -2.52370 D91 2.72501 -0.00005 0.00000 -0.04387 -0.04376 2.68125 D92 -3.00936 0.00004 0.00000 0.02603 0.02592 -2.98343 D93 -0.90144 -0.00003 0.00000 -0.04623 -0.04644 -0.94787 D94 3.14073 -0.00005 0.00000 -0.03279 -0.03295 3.10778 D95 -1.69737 0.00000 0.00000 -0.01687 -0.01690 -1.71426 D96 1.69720 -0.00002 0.00000 -0.03772 -0.03783 1.65937 D97 -3.14089 0.00003 0.00000 -0.02181 -0.02178 3.12051 D98 -0.41102 -0.00004 0.00000 -0.04028 -0.03997 -0.45100 D99 -0.05491 -0.00010 0.00000 -0.05461 -0.05425 -0.10916 D100 1.61307 -0.00007 0.00000 -0.02356 -0.02349 1.58958 D101 -1.17585 0.00000 0.00000 -0.02505 -0.02492 -1.20077 D102 -2.33718 0.00000 0.00000 -0.02026 -0.02006 -2.35724 D103 -1.98107 -0.00006 0.00000 -0.03459 -0.03434 -2.01540 D104 -0.31308 -0.00003 0.00000 -0.00354 -0.00358 -0.31666 D105 -3.10200 0.00004 0.00000 -0.00503 -0.00501 -3.10701 D106 1.38908 -0.00003 0.00000 -0.02805 -0.02786 1.36122 D107 1.74520 -0.00008 0.00000 -0.04238 -0.04214 1.70306 D108 -2.87001 -0.00006 0.00000 -0.01133 -0.01138 -2.88139 D109 0.62426 0.00001 0.00000 -0.01282 -0.01281 0.61145 D110 -0.44293 0.00009 0.00000 -0.01893 -0.01895 -0.46188 D111 0.41048 0.00003 0.00000 -0.04197 -0.04210 0.36839 D112 0.05434 0.00008 0.00000 -0.04292 -0.04289 0.01144 D113 -1.61329 0.00007 0.00000 -0.03918 -0.03929 -1.65258 D114 1.17561 0.00000 0.00000 -0.03812 -0.03829 1.13732 D115 -2.24373 0.00008 0.00000 -0.00056 -0.00049 -2.24422 D116 -1.39032 0.00003 0.00000 -0.02360 -0.02364 -1.41395 D117 -1.74646 0.00008 0.00000 -0.02455 -0.02443 -1.77090 D118 2.86909 0.00006 0.00000 -0.02081 -0.02083 2.84826 D119 -0.62519 0.00000 0.00000 -0.01975 -0.01983 -0.64502 D120 1.48399 0.00006 0.00000 -0.00312 -0.00312 1.48087 D121 2.33739 0.00000 0.00000 -0.02616 -0.02626 2.31114 D122 1.98125 0.00005 0.00000 -0.02710 -0.02706 1.95419 D123 0.31362 0.00004 0.00000 -0.02337 -0.02346 0.29016 D124 3.10252 -0.00002 0.00000 -0.02231 -0.02245 3.08007 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.086708 0.001800 NO RMS Displacement 0.015557 0.001200 NO Predicted change in Energy=-2.904490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.468225 -0.093589 1.464743 2 6 0 1.463625 -0.763782 0.919949 3 1 0 1.943550 -0.241637 1.728188 4 1 0 2.006012 -1.616533 0.575262 5 6 0 -0.580622 -1.378526 -0.214817 6 1 0 -0.153069 -2.252493 -0.660790 7 1 0 -1.655616 -1.349813 -0.253602 8 6 0 0.083053 -0.783209 0.845854 9 1 0 1.801670 -0.873729 -2.310818 10 6 0 -0.108712 -0.123307 -1.749858 11 1 0 -0.604205 -0.614775 -2.570023 12 1 0 -0.638089 0.732312 -1.363704 13 6 0 1.964622 0.445192 -0.648953 14 1 0 1.585409 1.354695 -0.211312 15 1 0 3.036897 0.360815 -0.624956 16 6 0 1.284980 -0.142541 -1.713317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.116129 0.000000 3 H 2.430634 1.075274 0.000000 4 H 3.038484 1.067791 1.795405 0.000000 5 C 2.117691 2.417550 3.382193 2.715060 0.000000 6 H 3.045994 2.707156 3.761193 2.567859 1.070286 7 H 2.437355 3.383831 4.255530 3.763731 1.076076 8 C 1.078196 1.382695 2.129146 2.113154 1.385601 9 H 4.473914 3.250265 4.090629 2.987135 3.212998 10 C 3.234778 3.163909 4.040122 3.479651 2.038289 11 H 4.070560 4.059313 5.010479 4.208274 2.476058 12 H 2.951453 3.445369 4.144060 4.033353 2.403930 13 C 3.267528 2.043054 2.474465 2.398151 3.161121 14 H 3.020612 2.404689 2.537361 3.102225 3.487434 15 H 4.105996 2.475204 2.663765 2.532421 4.034844 16 C 3.629902 2.711447 3.505352 2.816050 2.693257 6 7 8 9 10 6 H 0.000000 7 H 1.799523 0.000000 8 C 2.117670 2.133732 0.000000 9 H 2.905958 4.051126 3.595333 0.000000 10 C 2.391960 2.477097 2.685138 2.127761 0.000000 11 H 2.555546 2.647933 3.488396 2.433614 1.076905 12 H 3.104577 2.569617 2.774706 3.070638 1.077701 13 C 3.429615 4.060106 2.698836 2.127887 2.415346 14 H 4.029410 4.221421 2.818742 3.069294 2.724273 15 H 4.123900 5.008376 3.492458 2.427348 3.375594 16 C 2.761829 3.497911 2.899041 1.076389 1.394304 11 12 13 14 15 11 H 0.000000 12 H 1.808590 0.000000 13 C 3.378300 2.714297 0.000000 14 H 3.773160 2.580564 1.078206 0.000000 15 H 4.241779 3.766866 1.075858 1.807129 0.000000 16 C 2.127433 2.141446 1.392915 2.141960 2.122996 16 16 C 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 1 0 -1.864885 -0.044013 -1.247831 2 6 0 -1.010455 1.197571 0.237572 3 1 0 -1.337088 2.103924 -0.239973 4 1 0 -0.866306 1.293252 1.291253 5 6 0 -0.966615 -1.219397 0.267492 6 1 0 -0.782635 -1.273078 1.320479 7 1 0 -1.283815 -2.150672 -0.168457 8 6 0 -1.419043 -0.023480 -0.266347 9 1 0 1.827785 0.003033 1.277615 10 6 0 0.998114 -1.192775 -0.274499 11 1 0 1.341726 -2.110158 0.172785 12 1 0 0.823942 -1.257895 -1.336037 13 6 0 0.974975 1.222263 -0.243600 14 1 0 0.828296 1.322503 -1.307068 15 1 0 1.282152 2.130599 0.244289 16 6 0 1.428162 0.012902 0.278207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5866021 3.9698552 2.4418384 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0049011607 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618673894 A.U. after 12 cycles Convg = 0.6027D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000961579 0.001126528 -0.002647518 2 6 0.002901311 0.000929873 -0.002236864 3 1 -0.000798065 -0.000155992 0.000869943 4 1 0.003520458 -0.003116200 -0.002652848 5 6 0.001288590 0.000315849 -0.004008400 6 1 0.000469839 -0.002735024 -0.001599502 7 1 0.000450335 0.000390873 0.000831486 8 6 -0.006853045 0.004363610 0.006850039 9 1 -0.000442796 0.000329657 0.000702933 10 6 0.002388277 -0.000870903 -0.000264510 11 1 -0.001076551 0.000503327 0.001045059 12 1 0.002251728 -0.001875212 -0.001450145 13 6 -0.000613430 -0.000468689 -0.002321768 14 1 0.000266630 -0.003138643 -0.001723057 15 1 0.000378809 0.001087780 0.001224292 16 6 -0.005093667 0.003313165 0.007380860 ------------------------------------------------------------------- Cartesian Forces: Max 0.007380860 RMS 0.002620986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003183406 RMS 0.000559699 Search for a saddle point. Step number 19 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 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03288 0.00041 0.00524 0.00541 0.00671 Eigenvalues --- 0.00720 0.00801 0.00876 0.00880 0.00978 Eigenvalues --- 0.01029 0.01134 0.01191 0.01233 0.01411 Eigenvalues --- 0.01449 0.01567 0.01724 0.02049 0.02717 Eigenvalues --- 0.03227 0.04080 0.04229 0.04555 0.04906 Eigenvalues --- 0.05297 0.05703 0.05834 0.13645 0.17962 Eigenvalues --- 0.18056 0.18645 0.19715 0.22264 0.23496 Eigenvalues --- 0.23979 0.24954 0.27173 0.29350 0.29854 Eigenvalues --- 0.30390 0.30821 Eigenvectors required to have negative eigenvalues: R9 R19 R10 R23 R21 1 -0.28868 0.27387 -0.20519 0.18758 0.18664 R7 R17 R11 R38 R35 1 0.14813 -0.14778 -0.14747 0.14012 -0.13785 RFO step: Lambda0=1.466779757D-06 Lambda=-1.13939065D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00876177 RMS(Int)= 0.00015264 Iteration 2 RMS(Cart)= 0.00008691 RMS(Int)= 0.00009343 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03750 -0.00082 0.00000 -0.00615 -0.00578 2.03172 R2 6.11285 -0.00017 0.00000 -0.04930 -0.04917 6.06367 R3 6.17473 0.00009 0.00000 -0.06523 -0.06540 6.10933 R4 6.85952 -0.00115 0.00000 -0.07444 -0.07446 6.78506 R5 2.03197 0.00012 0.00000 0.00103 0.00102 2.03300 R6 2.01783 0.00318 0.00000 0.01323 0.01308 2.03091 R7 2.61291 0.00263 0.00000 0.01487 0.01489 2.62781 R8 6.14211 -0.00085 0.00000 -0.06514 -0.06528 6.07683 R9 3.86081 -0.00019 0.00000 -0.02509 -0.02506 3.83576 R10 4.54420 -0.00091 0.00000 -0.01800 -0.01798 4.52622 R11 4.67746 -0.00031 0.00000 -0.02048 -0.02029 4.65717 R12 5.12389 -0.00074 0.00000 -0.04953 -0.04960 5.07429 R13 4.67606 0.00037 0.00000 -0.01866 -0.01863 4.65743 R14 5.32156 0.00058 0.00000 -0.05501 -0.05501 5.26655 R15 2.02255 0.00146 0.00000 0.00738 0.00745 2.02999 R16 2.03349 -0.00038 0.00000 0.00026 0.00026 2.03375 R17 2.61841 0.00151 0.00000 0.01078 0.01082 2.62923 R18 6.07169 -0.00081 0.00000 -0.03905 -0.03903 6.03266 R19 3.85181 -0.00021 0.00000 -0.02629 -0.02631 3.82550 R20 4.67907 -0.00068 0.00000 -0.02848 -0.02845 4.65062 R21 4.54277 -0.00064 0.00000 -0.01223 -0.01229 4.53048 R22 5.08952 -0.00079 0.00000 -0.03578 -0.03578 5.05374 R23 4.52015 0.00068 0.00000 0.00250 0.00244 4.52259 R24 5.21910 0.00044 0.00000 0.00255 0.00258 5.22168 R25 4.68104 0.00002 0.00000 -0.02766 -0.02766 4.65337 R26 6.79419 0.00044 0.00000 -0.02577 -0.02563 6.76856 R27 5.07418 0.00021 0.00000 -0.00734 -0.00735 5.06683 R28 5.24344 -0.00063 0.00000 0.00027 0.00018 5.24361 R29 5.10006 0.00076 0.00000 -0.01023 -0.01032 5.08974 R30 5.32665 -0.00058 0.00000 -0.03444 -0.03461 5.29204 R31 5.47839 -0.00008 0.00000 -0.02484 -0.02474 5.45365 R32 2.03408 0.00026 0.00000 0.00076 0.00073 2.03481 R33 2.03505 -0.00016 0.00000 -0.00119 -0.00120 2.03386 R34 2.03656 -0.00139 0.00000 -0.00721 -0.00714 2.02942 R35 2.63485 -0.00200 0.00000 -0.01090 -0.01089 2.62396 R36 2.03751 -0.00172 0.00000 -0.00878 -0.00866 2.02885 R37 2.03308 0.00052 0.00000 0.00032 0.00024 2.03332 R38 2.63223 -0.00160 0.00000 -0.01117 -0.01110 2.62113 A1 0.76110 -0.00037 0.00000 0.00694 0.00698 0.76807 A2 1.98638 -0.00001 0.00000 0.00006 0.00001 1.98639 A3 2.08604 -0.00041 0.00000 -0.00904 -0.00912 2.07692 A4 2.37051 0.00005 0.00000 0.00393 0.00388 2.37439 A5 1.47385 0.00051 0.00000 0.01022 0.01024 1.48410 A6 1.53562 0.00013 0.00000 -0.00743 -0.00732 1.52830 A7 2.27593 -0.00003 0.00000 0.00701 0.00703 2.28295 A8 2.06992 0.00059 0.00000 0.00760 0.00775 2.07767 A9 1.15850 0.00007 0.00000 -0.01163 -0.01162 1.14688 A10 1.67109 -0.00011 0.00000 0.00016 0.00020 1.67130 A11 2.12466 -0.00041 0.00000 0.00193 0.00184 2.12650 A12 1.40859 -0.00015 0.00000 0.00694 0.00701 1.41560 A13 2.22380 -0.00023 0.00000 0.00434 0.00395 2.22775 A14 0.69383 -0.00026 0.00000 0.00796 0.00805 0.70188 A15 1.11176 -0.00057 0.00000 0.00575 0.00582 1.11758 A16 0.83504 -0.00007 0.00000 0.01102 0.01105 0.84609 A17 0.75819 -0.00013 0.00000 0.00130 0.00133 0.75951 A18 0.85610 -0.00066 0.00000 0.00053 0.00055 0.85665 A19 0.83877 0.00000 0.00000 0.00850 0.00849 0.84726 A20 1.98870 -0.00003 0.00000 -0.00252 -0.00254 1.98615 A21 2.06970 0.00060 0.00000 0.00567 0.00562 2.07533 A22 1.11550 0.00030 0.00000 0.01450 0.01447 1.12997 A23 1.42966 0.00003 0.00000 0.00879 0.00872 1.43838 A24 2.12636 -0.00023 0.00000 0.01163 0.01159 2.13795 A25 2.08820 -0.00055 0.00000 -0.01069 -0.01073 2.07747 A26 2.36457 -0.00003 0.00000 0.00454 0.00453 2.36910 A27 1.51874 0.00023 0.00000 -0.00206 -0.00203 1.51671 A28 1.50621 0.00036 0.00000 -0.00419 -0.00418 1.50204 A29 2.29121 -0.00014 0.00000 -0.00044 -0.00049 2.29073 A30 2.21451 -0.00025 0.00000 0.00709 0.00706 2.22157 A31 0.70794 -0.00036 0.00000 0.00269 0.00272 0.71066 A32 0.84743 -0.00027 0.00000 0.00601 0.00602 0.85345 A33 1.12408 -0.00059 0.00000 0.00095 0.00098 1.12507 A34 0.75879 -0.00021 0.00000 0.00120 0.00121 0.76000 A35 0.84439 -0.00020 0.00000 0.00650 0.00651 0.85090 A36 0.86016 -0.00066 0.00000 -0.00105 -0.00102 0.85914 A37 2.06096 0.00030 0.00000 0.00554 0.00509 2.06604 A38 2.05929 0.00053 0.00000 0.00590 0.00549 2.06479 A39 2.44103 -0.00036 0.00000 -0.03289 -0.03281 2.40822 A40 1.54565 0.00034 0.00000 -0.02369 -0.02357 1.52208 A41 1.57348 0.00025 0.00000 -0.03368 -0.03362 1.53985 A42 2.12387 -0.00098 0.00000 -0.02270 -0.02276 2.10111 A43 1.69074 -0.00076 0.00000 -0.01108 -0.01121 1.67953 A44 1.86973 -0.00077 0.00000 -0.00744 -0.00762 1.86211 A45 1.67650 -0.00066 0.00000 -0.00591 -0.00594 1.67056 A46 1.86927 -0.00073 0.00000 -0.00725 -0.00725 1.86202 A47 0.62932 -0.00044 0.00000 0.00022 0.00021 0.62953 A48 0.97499 -0.00068 0.00000 -0.00208 -0.00208 0.97291 A49 0.62989 -0.00036 0.00000 0.00003 0.00002 0.62991 A50 0.97040 -0.00068 0.00000 -0.00031 -0.00029 0.97011 A51 0.93042 -0.00056 0.00000 0.00104 0.00102 0.93144 A52 1.03457 -0.00066 0.00000 -0.00028 -0.00029 1.03428 A53 1.03739 -0.00064 0.00000 -0.00168 -0.00169 1.03570 A54 0.95892 -0.00056 0.00000 -0.00281 -0.00282 0.95610 A55 0.77286 -0.00065 0.00000 -0.00333 -0.00332 0.76954 A56 0.76747 -0.00066 0.00000 -0.00147 -0.00145 0.76602 A57 0.76665 0.00053 0.00000 0.00579 0.00576 0.77241 A58 0.69434 0.00037 0.00000 0.01191 0.01191 0.70624 A59 1.10812 0.00062 0.00000 0.01334 0.01331 1.12143 A60 0.84314 0.00023 0.00000 0.00916 0.00918 0.85231 A61 2.36015 0.00006 0.00000 0.00680 0.00684 2.36700 A62 1.13959 -0.00009 0.00000 -0.00068 -0.00063 1.13896 A63 0.75635 0.00015 0.00000 0.00331 0.00330 0.75965 A64 0.85320 0.00068 0.00000 0.00588 0.00590 0.85910 A65 1.50273 -0.00037 0.00000 -0.00454 -0.00452 1.49821 A66 2.13467 0.00045 0.00000 0.00937 0.00934 2.14401 A67 0.84864 0.00007 0.00000 0.00234 0.00232 0.85096 A68 1.51751 -0.00015 0.00000 -0.00218 -0.00213 1.51537 A69 1.44035 0.00019 0.00000 0.00427 0.00425 1.44460 A70 2.21623 0.00026 0.00000 0.00007 0.00003 2.21626 A71 2.28754 0.00012 0.00000 0.00043 0.00046 2.28800 A72 1.99238 -0.00007 0.00000 -0.00313 -0.00311 1.98927 A73 2.06414 0.00035 0.00000 0.01080 0.01073 2.07487 A74 2.08582 -0.00047 0.00000 -0.00977 -0.00971 2.07611 A75 0.68106 0.00051 0.00000 0.01617 0.01620 0.69726 A76 0.83180 0.00044 0.00000 0.01293 0.01304 0.84484 A77 1.17522 -0.00027 0.00000 -0.01837 -0.01841 1.15681 A78 2.36701 0.00017 0.00000 0.00623 0.00592 2.37293 A79 0.84416 0.00034 0.00000 0.00336 0.00334 0.84750 A80 1.41133 0.00016 0.00000 0.01169 0.01174 1.42307 A81 1.53608 -0.00028 0.00000 -0.00817 -0.00797 1.52811 A82 2.23040 0.00021 0.00000 -0.00813 -0.00826 2.22214 A83 2.27418 0.00031 0.00000 0.00743 0.00730 2.28149 A84 1.99066 0.00002 0.00000 -0.00149 -0.00136 1.98930 A85 2.08803 -0.00057 0.00000 -0.01036 -0.01039 2.07763 A86 2.06038 0.00048 0.00000 0.01397 0.01388 2.07425 A87 0.61744 0.00053 0.00000 0.01157 0.01163 0.62907 A88 0.95108 0.00110 0.00000 0.01935 0.01944 0.97052 A89 0.61719 0.00039 0.00000 0.01138 0.01141 0.62860 A90 0.95838 0.00068 0.00000 0.01422 0.01418 0.97257 A91 2.38475 0.00024 0.00000 0.00649 0.00647 2.39122 A92 0.92748 0.00067 0.00000 0.00694 0.00691 0.93439 A93 1.03463 0.00070 0.00000 0.00426 0.00418 1.03881 A94 1.66541 0.00073 0.00000 0.01210 0.01203 1.67743 A95 1.02976 0.00090 0.00000 0.00827 0.00826 1.03803 A96 0.95663 0.00061 0.00000 0.00204 0.00200 0.95863 A97 0.75695 0.00109 0.00000 0.01225 0.01235 0.76930 A98 1.54345 -0.00080 0.00000 -0.01822 -0.01828 1.52517 A99 1.85923 0.00098 0.00000 0.01084 0.01070 1.86993 A100 1.01799 0.00030 0.00000 0.01225 0.01231 1.03031 A101 1.67747 0.00070 0.00000 0.00962 0.00959 1.68706 A102 0.76537 0.00064 0.00000 0.00649 0.00649 0.77186 A103 1.51329 -0.00042 0.00000 -0.00581 -0.00574 1.50755 A104 1.86001 0.00075 0.00000 0.01000 0.00995 1.86997 A105 2.06534 -0.00030 0.00000 -0.00532 -0.00527 2.06007 A106 2.06755 -0.00032 0.00000 -0.00565 -0.00560 2.06195 A107 2.09661 0.00076 0.00000 0.01217 0.01208 2.10869 D1 2.05297 0.00036 0.00000 -0.00047 -0.00042 2.05255 D2 1.78620 0.00029 0.00000 0.00345 0.00344 1.78963 D3 2.65701 0.00005 0.00000 -0.00114 -0.00106 2.65596 D4 2.70009 0.00049 0.00000 0.00693 0.00689 2.70699 D5 -1.83556 0.00028 0.00000 -0.00019 -0.00021 -1.83578 D6 -2.10849 -0.00031 0.00000 0.02230 0.02207 -2.08641 D7 -2.72101 0.00003 0.00000 0.02741 0.02714 -2.69387 D8 1.84312 -0.00022 0.00000 -0.00054 -0.00055 1.84257 D9 -2.66293 -0.00048 0.00000 -0.02159 -0.02163 -2.68456 D10 0.23950 0.00028 0.00000 0.05333 0.05334 0.29284 D11 3.07839 -0.00016 0.00000 0.01203 0.01200 3.09039 D12 2.30715 0.00001 0.00000 0.01873 0.01864 2.32579 D13 1.94533 0.00035 0.00000 0.02279 0.02268 1.96800 D14 2.80231 0.00059 0.00000 0.05081 0.05085 2.85316 D15 -0.64199 0.00015 0.00000 0.00950 0.00951 -0.63248 D16 -1.41323 0.00032 0.00000 0.01621 0.01615 -1.39708 D17 -1.77505 0.00066 0.00000 0.02027 0.02018 -1.75487 D18 -1.72355 0.00073 0.00000 0.07053 0.07074 -1.65281 D19 1.11533 0.00029 0.00000 0.02923 0.02941 1.14474 D20 0.34409 0.00046 0.00000 0.03593 0.03604 0.38014 D21 -0.01773 0.00080 0.00000 0.03999 0.04008 0.02235 D22 -2.68248 0.00040 0.00000 -0.01248 -0.01257 -2.69505 D23 1.84667 0.00036 0.00000 -0.00034 -0.00028 1.84638 D24 -2.09494 0.00041 0.00000 0.01033 0.01025 -2.08469 D25 -1.83720 0.00037 0.00000 0.01353 0.01345 -1.82375 D26 -2.70687 0.00011 0.00000 0.01488 0.01481 -2.69206 D27 2.58871 -0.00013 0.00000 0.00316 0.00298 2.59169 D28 1.86713 -0.00010 0.00000 0.01673 0.01642 1.88355 D29 -1.75187 0.00039 0.00000 0.01023 0.01005 -1.74181 D30 -2.54074 0.00034 0.00000 -0.00514 -0.00512 -2.54587 D31 -2.99894 0.00020 0.00000 -0.00716 -0.00710 -3.00604 D32 -2.12334 0.00017 0.00000 -0.01467 -0.01465 -2.13799 D33 -1.31670 0.00004 0.00000 0.02698 0.02673 -1.28997 D34 -2.10557 0.00000 0.00000 0.01160 0.01155 -2.09402 D35 -2.56377 -0.00014 0.00000 0.00958 0.00958 -2.55419 D36 -1.68817 -0.00018 0.00000 0.00207 0.00203 -1.68615 D37 -2.34916 -0.00012 0.00000 0.02943 0.02918 -2.31998 D38 -3.13804 -0.00017 0.00000 0.01406 0.01400 -3.12403 D39 2.68695 -0.00031 0.00000 0.01204 0.01203 2.69898 D40 -2.72064 -0.00034 0.00000 0.00452 0.00448 -2.71616 D41 -2.84335 -0.00027 0.00000 -0.02329 -0.02329 -2.86663 D42 0.60068 0.00021 0.00000 0.01804 0.01808 0.61876 D43 1.35368 0.00003 0.00000 0.01825 0.01827 1.37194 D44 1.70157 -0.00035 0.00000 0.01910 0.01912 1.72069 D45 -0.27177 -0.00022 0.00000 -0.03835 -0.03838 -0.31015 D46 -3.11093 0.00025 0.00000 0.00297 0.00299 -3.10794 D47 -2.35793 0.00007 0.00000 0.00319 0.00317 -2.35476 D48 -2.01003 -0.00031 0.00000 0.00404 0.00403 -2.00601 D49 1.65893 -0.00066 0.00000 -0.04605 -0.04617 1.61276 D50 -1.18023 -0.00019 0.00000 -0.00473 -0.00480 -1.18503 D51 -0.42723 -0.00036 0.00000 -0.00452 -0.00461 -0.43185 D52 -0.07933 -0.00074 0.00000 -0.00366 -0.00376 -0.08310 D53 -1.84156 -0.00014 0.00000 0.00324 0.00323 -1.83833 D54 2.72370 -0.00039 0.00000 -0.00536 -0.00543 2.71827 D55 2.04170 -0.00030 0.00000 0.00893 0.00886 2.05056 D56 2.64554 -0.00006 0.00000 0.00898 0.00892 2.65445 D57 1.78291 -0.00019 0.00000 0.00734 0.00730 1.79022 D58 -1.92784 -0.00004 0.00000 0.00524 0.00531 -1.92254 D59 1.77143 -0.00051 0.00000 -0.01969 -0.01953 1.75190 D60 2.56065 -0.00026 0.00000 -0.00403 -0.00402 2.55663 D61 3.01213 0.00018 0.00000 0.00153 0.00157 3.01369 D62 2.18964 -0.00021 0.00000 -0.01214 -0.01217 2.17747 D63 2.28190 0.00008 0.00000 -0.00369 -0.00357 2.27832 D64 3.07112 0.00033 0.00000 0.01196 0.01193 3.08305 D65 -2.76059 0.00077 0.00000 0.01752 0.01752 -2.74307 D66 2.70011 0.00038 0.00000 0.00385 0.00378 2.70389 D67 1.25334 -0.00006 0.00000 -0.00288 -0.00273 1.25062 D68 2.04256 0.00018 0.00000 0.01278 0.01278 2.05534 D69 2.49404 0.00063 0.00000 0.01834 0.01836 2.51241 D70 1.67156 0.00024 0.00000 0.00467 0.00463 1.67618 D71 2.05743 -0.00021 0.00000 -0.01421 -0.01419 2.04324 D72 1.68510 -0.00039 0.00000 -0.01195 -0.01186 1.67323 D73 2.71171 -0.00055 0.00000 -0.01134 -0.01127 2.70043 D74 2.17951 0.00015 0.00000 -0.00991 -0.00983 2.16968 D75 1.23674 -0.00008 0.00000 0.00495 0.00491 1.24165 D76 2.26335 -0.00024 0.00000 0.00555 0.00550 2.26885 D77 1.73115 0.00047 0.00000 0.00699 0.00695 1.73810 D78 2.04780 -0.00015 0.00000 0.00381 0.00381 2.05161 D79 3.07442 -0.00031 0.00000 0.00442 0.00440 3.07881 D80 2.54221 0.00040 0.00000 0.00586 0.00584 2.54806 D81 2.50252 -0.00033 0.00000 0.00473 0.00473 2.50725 D82 -2.75405 -0.00049 0.00000 0.00533 0.00532 -2.74873 D83 2.99693 0.00022 0.00000 0.00677 0.00677 3.00370 D84 0.89954 -0.00029 0.00000 -0.00883 -0.00886 0.89067 D85 -2.73330 0.00068 0.00000 0.02031 0.02039 -2.71291 D86 -2.11480 -0.00011 0.00000 -0.01556 -0.01555 -2.13035 D87 -2.33195 0.00029 0.00000 0.02112 0.02118 -2.31077 D88 -1.71345 -0.00051 0.00000 -0.01475 -0.01476 -1.72821 D89 3.14098 0.00048 0.00000 0.02198 0.02202 -3.12019 D90 -2.52370 -0.00032 0.00000 -0.01390 -0.01392 -2.53763 D91 2.68125 0.00057 0.00000 0.02259 0.02262 2.70387 D92 -2.98343 -0.00023 0.00000 -0.01329 -0.01332 -2.99676 D93 -0.94787 0.00034 0.00000 0.02617 0.02611 -0.92177 D94 3.10778 0.00042 0.00000 0.01663 0.01656 3.12434 D95 -1.71426 -0.00015 0.00000 0.00259 0.00259 -1.71168 D96 1.65937 0.00018 0.00000 0.01703 0.01699 1.67636 D97 3.12051 -0.00039 0.00000 0.00299 0.00302 3.12353 D98 -0.45100 0.00019 0.00000 0.01622 0.01631 -0.43469 D99 -0.10916 0.00082 0.00000 0.02554 0.02571 -0.08345 D100 1.58958 0.00032 0.00000 0.00813 0.00812 1.59770 D101 -1.20077 -0.00004 0.00000 0.00555 0.00550 -1.19527 D102 -2.35724 -0.00014 0.00000 0.00879 0.00888 -2.34836 D103 -2.01540 0.00049 0.00000 0.01811 0.01828 -1.99712 D104 -0.31666 -0.00001 0.00000 0.00070 0.00069 -0.31597 D105 -3.10701 -0.00037 0.00000 -0.00187 -0.00193 -3.10894 D106 1.36122 0.00024 0.00000 0.01361 0.01371 1.37493 D107 1.70306 0.00087 0.00000 0.02293 0.02310 1.72616 D108 -2.88139 0.00038 0.00000 0.00552 0.00552 -2.87587 D109 0.61145 0.00001 0.00000 0.00295 0.00289 0.61434 D110 -0.46188 -0.00086 0.00000 0.00357 0.00350 -0.45838 D111 0.36839 -0.00006 0.00000 0.01462 0.01457 0.38296 D112 0.01144 -0.00042 0.00000 0.01147 0.01145 0.02289 D113 -1.65258 -0.00024 0.00000 0.01463 0.01460 -1.63798 D114 1.13732 0.00013 0.00000 0.01728 0.01730 1.15462 D115 -2.24422 -0.00073 0.00000 0.00196 0.00188 -2.24234 D116 -1.41395 0.00006 0.00000 0.01300 0.01295 -1.40101 D117 -1.77090 -0.00030 0.00000 0.00986 0.00982 -1.76107 D118 2.84826 -0.00011 0.00000 0.01302 0.01298 2.86124 D119 -0.64502 0.00026 0.00000 0.01567 0.01568 -0.62934 D120 1.48087 -0.00061 0.00000 -0.00158 -0.00165 1.47922 D121 2.31114 0.00018 0.00000 0.00947 0.00942 2.32055 D122 1.95419 -0.00018 0.00000 0.00632 0.00629 1.96049 D123 0.29016 0.00001 0.00000 0.00948 0.00945 0.29961 D124 3.08007 0.00038 0.00000 0.01213 0.01215 3.09222 Item Value Threshold Converged? Maximum Force 0.003183 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.062316 0.001800 NO RMS Displacement 0.008746 0.001200 NO Predicted change in Energy=-6.143223D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.459352 -0.060613 1.443730 2 6 0 1.469201 -0.770375 0.907456 3 1 0 1.955385 -0.259983 1.720171 4 1 0 2.010228 -1.626086 0.546828 5 6 0 -0.577727 -1.375624 -0.219692 6 1 0 -0.157029 -2.261726 -0.657638 7 1 0 -1.652703 -1.340741 -0.257696 8 6 0 0.079814 -0.776958 0.850373 9 1 0 1.800594 -0.874820 -2.289437 10 6 0 -0.107841 -0.130297 -1.744953 11 1 0 -0.603670 -0.623752 -2.562884 12 1 0 -0.633745 0.727414 -1.369361 13 6 0 1.959059 0.447554 -0.640690 14 1 0 1.566765 1.347720 -0.206554 15 1 0 3.032504 0.379714 -0.611419 16 6 0 1.279799 -0.142347 -1.696390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.123834 0.000000 3 H 2.438672 1.075817 0.000000 4 H 3.058425 1.074711 1.801660 0.000000 5 C 2.123732 2.413856 3.379996 2.710682 0.000000 6 H 3.058112 2.705230 3.758090 2.559644 1.074226 7 H 2.440833 3.380707 4.254209 3.761083 1.076213 8 C 1.075139 1.390575 2.131098 2.130647 1.391329 9 H 4.439237 3.215719 4.059426 2.941555 3.192344 10 C 3.208757 3.151513 4.034948 3.460616 2.024365 11 H 4.048569 4.044942 5.002565 4.184191 2.461003 12 H 2.926582 3.442332 4.150151 4.025088 2.397425 13 C 3.232917 2.029794 2.464607 2.390146 3.152221 14 H 2.968500 2.395175 2.539292 3.099640 3.466355 15 H 4.075609 2.464467 2.646830 2.531762 4.033414 16 C 3.590499 2.685201 3.484701 2.786940 2.674324 6 7 8 9 10 6 H 0.000000 7 H 1.801446 0.000000 8 C 2.129490 2.132436 0.000000 9 H 2.901476 4.033648 3.581769 0.000000 10 C 2.393253 2.462459 2.681250 2.119646 0.000000 11 H 2.551942 2.632192 3.484386 2.432755 1.076270 12 H 3.109464 2.559559 2.774801 3.056093 1.073924 13 C 3.437777 4.048395 2.693373 2.119469 2.413583 14 H 4.025300 4.194689 2.800424 3.054957 2.712105 15 H 4.141553 5.003623 3.491863 2.430474 3.377392 16 C 2.763195 3.479304 2.885948 1.076777 1.388542 11 12 13 14 15 11 H 0.000000 12 H 1.803068 0.000000 13 C 3.377885 2.707751 0.000000 14 H 3.761620 2.564984 1.073624 0.000000 15 H 4.246990 3.759887 1.075985 1.802593 0.000000 16 C 2.128384 2.127224 1.387040 2.126561 2.126425 16 16 C 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 1 0 -1.826900 -0.003982 -1.271600 2 6 0 -0.976599 1.213209 0.246986 3 1 0 -1.291501 2.129989 -0.219632 4 1 0 -0.821018 1.297033 1.307067 5 6 0 -0.981653 -1.200568 0.265923 6 1 0 -0.814932 -1.262539 1.325321 7 1 0 -1.313508 -2.123942 -0.176216 8 6 0 -1.419314 0.003494 -0.276743 9 1 0 1.807780 -0.022536 1.277042 10 6 0 0.971418 -1.210341 -0.266498 11 1 0 1.294083 -2.133643 0.182676 12 1 0 0.809266 -1.273835 -1.326210 13 6 0 0.991993 1.203080 -0.247591 14 1 0 0.844081 1.290844 -1.307349 15 1 0 1.317607 2.113068 0.225315 16 6 0 1.413329 -0.010616 0.275187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5887424 4.0126211 2.4619370 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5022539810 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619257154 A.U. after 12 cycles Convg = 0.4536D-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 1 -0.000046847 0.000701847 -0.000243657 2 6 -0.001339931 -0.000682137 -0.000102701 3 1 0.000024259 -0.000105878 0.000199323 4 1 -0.000514559 0.000242618 0.000093692 5 6 0.000319444 0.001165801 0.000093020 6 1 -0.000033082 -0.000031131 0.000228744 7 1 0.000153720 0.000061953 0.000051438 8 6 0.002245180 -0.001067984 -0.001736200 9 1 -0.000285792 0.000273315 0.000453779 10 6 -0.001073437 -0.001012897 0.000794859 11 1 -0.000161292 0.000216290 0.000283997 12 1 -0.000157913 0.000155160 -0.000101142 13 6 0.000097372 0.000474195 0.000536938 14 1 -0.000211955 0.000231118 0.000255655 15 1 -0.000035988 0.000318345 0.000261362 16 6 0.001020820 -0.000940615 -0.001069107 ------------------------------------------------------------------- Cartesian Forces: Max 0.002245180 RMS 0.000665701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000971470 RMS 0.000143198 Search for a saddle point. Step number 20 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 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03291 -0.00010 0.00400 0.00526 0.00671 Eigenvalues --- 0.00754 0.00810 0.00875 0.00883 0.00984 Eigenvalues --- 0.01012 0.01117 0.01171 0.01219 0.01437 Eigenvalues --- 0.01565 0.01573 0.01729 0.02047 0.02710 Eigenvalues --- 0.03242 0.04074 0.04226 0.04559 0.05046 Eigenvalues --- 0.05371 0.05687 0.05843 0.13652 0.18050 Eigenvalues --- 0.18232 0.19027 0.19875 0.22322 0.23513 Eigenvalues --- 0.24008 0.24977 0.27215 0.29373 0.29855 Eigenvalues --- 0.30390 0.30815 Eigenvectors required to have negative eigenvalues: R9 R19 R10 R21 R23 1 -0.28408 0.27888 -0.19942 0.18813 0.18790 R17 R11 R7 R38 R35 1 -0.14858 -0.14609 0.14435 0.14131 -0.13685 RFO step: Lambda0=6.789641661D-06 Lambda=-6.80225431D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.507 Iteration 1 RMS(Cart)= 0.01795235 RMS(Int)= 0.00049373 Iteration 2 RMS(Cart)= 0.00026300 RMS(Int)= 0.00029028 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00029028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03172 0.00042 0.00000 0.00503 0.00561 2.03733 R2 6.06367 -0.00020 0.00000 -0.04939 -0.04925 6.01442 R3 6.10933 -0.00022 0.00000 -0.14612 -0.14699 5.96233 R4 6.78506 0.00011 0.00000 -0.07153 -0.07150 6.71356 R5 2.03300 0.00013 0.00000 0.00121 0.00120 2.03420 R6 2.03091 -0.00027 0.00000 -0.00485 -0.00458 2.02633 R7 2.62781 -0.00097 0.00000 -0.01008 -0.00961 2.61820 R8 6.07683 0.00003 0.00000 -0.06346 -0.06391 6.01292 R9 3.83576 0.00009 0.00000 -0.04875 -0.04867 3.78708 R10 4.52622 0.00017 0.00000 -0.02070 -0.02038 4.50584 R11 4.65717 0.00016 0.00000 -0.03950 -0.03894 4.61823 R12 5.07429 0.00009 0.00000 -0.03616 -0.03676 5.03753 R13 4.65743 0.00002 0.00000 -0.02578 -0.02565 4.63178 R14 5.26655 -0.00016 0.00000 -0.04928 -0.04958 5.21697 R15 2.02999 0.00007 0.00000 -0.00070 -0.00063 2.02937 R16 2.03375 -0.00003 0.00000 -0.00067 -0.00064 2.03311 R17 2.62923 -0.00056 0.00000 -0.01360 -0.01320 2.61603 R18 6.03266 -0.00003 0.00000 0.02804 0.02805 6.06070 R19 3.82550 -0.00018 0.00000 -0.02289 -0.02296 3.80254 R20 4.65062 -0.00011 0.00000 -0.02887 -0.02895 4.62167 R21 4.53048 -0.00004 0.00000 -0.01980 -0.01972 4.51076 R22 5.05374 0.00000 0.00000 0.00621 0.00619 5.05993 R23 4.52259 -0.00008 0.00000 -0.00650 -0.00664 4.51595 R24 5.22168 -0.00005 0.00000 0.05161 0.05151 5.27319 R25 4.65337 -0.00027 0.00000 -0.02608 -0.02571 4.62766 R26 6.76856 -0.00040 0.00000 -0.03504 -0.03472 6.73385 R27 5.06683 -0.00022 0.00000 -0.02731 -0.02759 5.03924 R28 5.24361 0.00006 0.00000 0.00607 0.00587 5.24949 R29 5.08974 -0.00031 0.00000 -0.07781 -0.07803 5.01171 R30 5.29204 -0.00008 0.00000 -0.10395 -0.10404 5.18799 R31 5.45365 -0.00016 0.00000 -0.03290 -0.03267 5.42099 R32 2.03481 -0.00026 0.00000 -0.00540 -0.00519 2.02962 R33 2.03386 -0.00016 0.00000 -0.00151 -0.00141 2.03244 R34 2.02942 0.00003 0.00000 0.00238 0.00250 2.03192 R35 2.62396 0.00060 0.00000 0.00648 0.00685 2.63082 R36 2.02885 0.00006 0.00000 0.00414 0.00402 2.03287 R37 2.03332 -0.00009 0.00000 -0.00080 -0.00082 2.03249 R38 2.62113 0.00059 0.00000 0.01491 0.01535 2.63648 A1 0.76807 0.00016 0.00000 0.01258 0.01271 0.78078 A2 1.98639 0.00003 0.00000 0.00177 0.00150 1.98789 A3 2.07692 0.00003 0.00000 -0.00238 -0.00267 2.07425 A4 2.37439 0.00005 0.00000 0.00707 0.00652 2.38091 A5 1.48410 -0.00005 0.00000 0.02593 0.02611 1.51021 A6 1.52830 -0.00007 0.00000 -0.01199 -0.01134 1.51696 A7 2.28295 0.00007 0.00000 0.02010 0.01985 2.30280 A8 2.07767 -0.00011 0.00000 -0.00940 -0.00900 2.06867 A9 1.14688 -0.00004 0.00000 -0.01154 -0.01125 1.13563 A10 1.67130 0.00002 0.00000 0.02391 0.02411 1.69540 A11 2.12650 0.00002 0.00000 0.03134 0.03060 2.15709 A12 1.41560 0.00007 0.00000 0.04315 0.04359 1.45919 A13 2.22775 0.00010 0.00000 -0.00941 -0.01073 2.21702 A14 0.70188 0.00011 0.00000 0.01436 0.01477 0.71666 A15 1.11758 0.00008 0.00000 0.01479 0.01507 1.13265 A16 0.84609 0.00012 0.00000 0.01918 0.01940 0.86549 A17 0.75951 -0.00004 0.00000 0.00365 0.00358 0.76309 A18 0.85665 0.00012 0.00000 0.00789 0.00813 0.86479 A19 0.84726 0.00008 0.00000 0.01212 0.01223 0.85949 A20 1.98615 -0.00004 0.00000 0.00159 0.00150 1.98766 A21 2.07533 -0.00011 0.00000 -0.00375 -0.00348 2.07185 A22 1.12997 0.00002 0.00000 0.02737 0.02748 1.15745 A23 1.43838 0.00004 0.00000 -0.00222 -0.00230 1.43608 A24 2.13795 0.00003 0.00000 0.00908 0.00874 2.14669 A25 2.07747 0.00007 0.00000 -0.00115 -0.00132 2.07615 A26 2.36910 0.00009 0.00000 0.01071 0.01028 2.37938 A27 1.51671 -0.00005 0.00000 0.00507 0.00542 1.52213 A28 1.50204 -0.00003 0.00000 -0.01799 -0.01774 1.48430 A29 2.29073 0.00010 0.00000 -0.00412 -0.00429 2.28644 A30 2.22157 0.00013 0.00000 0.00350 0.00314 2.22471 A31 0.71066 0.00011 0.00000 -0.00404 -0.00395 0.70671 A32 0.85345 0.00013 0.00000 0.00367 0.00380 0.85725 A33 1.12507 0.00008 0.00000 -0.00208 -0.00196 1.12311 A34 0.76000 -0.00002 0.00000 0.00216 0.00218 0.76219 A35 0.85090 0.00011 0.00000 0.00465 0.00474 0.85563 A36 0.85914 0.00013 0.00000 0.00155 0.00165 0.86078 A37 2.06604 -0.00005 0.00000 -0.00859 -0.00848 2.05757 A38 2.06479 -0.00021 0.00000 -0.00621 -0.00618 2.05861 A39 2.40822 -0.00005 0.00000 -0.03092 -0.03122 2.37700 A40 1.52208 -0.00016 0.00000 -0.01827 -0.01790 1.50418 A41 1.53985 -0.00014 0.00000 -0.05548 -0.05552 1.48434 A42 2.10111 0.00026 0.00000 0.00756 0.00716 2.10827 A43 1.67953 0.00026 0.00000 0.00220 0.00175 1.68128 A44 1.86211 0.00020 0.00000 0.00996 0.00950 1.87161 A45 1.67056 0.00021 0.00000 0.02129 0.02112 1.69168 A46 1.86202 0.00014 0.00000 0.01149 0.01092 1.87294 A47 0.62953 0.00013 0.00000 0.00628 0.00640 0.63593 A48 0.97291 0.00011 0.00000 0.00511 0.00520 0.97811 A49 0.62991 0.00013 0.00000 0.00587 0.00596 0.63587 A50 0.97011 0.00014 0.00000 0.01191 0.01209 0.98220 A51 0.93144 0.00022 0.00000 0.00977 0.00990 0.94134 A52 1.03428 0.00018 0.00000 0.00889 0.00900 1.04329 A53 1.03570 0.00015 0.00000 0.00541 0.00549 1.04119 A54 0.95610 0.00011 0.00000 0.00101 0.00107 0.95717 A55 0.76954 0.00012 0.00000 0.00317 0.00323 0.77277 A56 0.76602 0.00015 0.00000 0.01156 0.01173 0.77775 A57 0.77241 -0.00018 0.00000 0.00061 0.00053 0.77294 A58 0.70624 -0.00008 0.00000 0.00505 0.00528 0.71152 A59 1.12143 -0.00002 0.00000 0.00551 0.00577 1.12721 A60 0.85231 -0.00009 0.00000 0.00321 0.00331 0.85562 A61 2.36700 -0.00004 0.00000 0.00784 0.00786 2.37485 A62 1.13896 0.00004 0.00000 0.00935 0.00952 1.14848 A63 0.75965 0.00003 0.00000 0.00313 0.00311 0.76276 A64 0.85910 -0.00010 0.00000 -0.00019 0.00002 0.85911 A65 1.49821 0.00007 0.00000 -0.01279 -0.01281 1.48539 A66 2.14401 0.00009 0.00000 -0.00235 -0.00260 2.14142 A67 0.85096 -0.00006 0.00000 0.00181 0.00187 0.85283 A68 1.51537 0.00005 0.00000 0.00388 0.00401 1.51938 A69 1.44460 0.00007 0.00000 -0.01518 -0.01508 1.42952 A70 2.21626 -0.00010 0.00000 0.01350 0.01300 2.22926 A71 2.28800 -0.00003 0.00000 -0.00481 -0.00489 2.28311 A72 1.98927 -0.00001 0.00000 -0.00890 -0.00897 1.98030 A73 2.07487 0.00002 0.00000 0.00815 0.00815 2.08302 A74 2.07611 -0.00002 0.00000 -0.00336 -0.00330 2.07281 A75 0.69726 -0.00010 0.00000 0.02403 0.02461 0.72188 A76 0.84484 -0.00012 0.00000 0.01835 0.01884 0.86368 A77 1.15681 0.00000 0.00000 -0.03130 -0.03132 1.12550 A78 2.37293 -0.00008 0.00000 0.00063 -0.00080 2.37213 A79 0.84750 -0.00013 0.00000 0.00821 0.00827 0.85577 A80 1.42307 0.00004 0.00000 0.02744 0.02768 1.45074 A81 1.52811 0.00004 0.00000 -0.01823 -0.01734 1.51077 A82 2.22214 -0.00016 0.00000 0.00121 0.00008 2.22222 A83 2.28149 -0.00012 0.00000 0.01400 0.01347 2.29496 A84 1.98930 -0.00001 0.00000 -0.00920 -0.00907 1.98023 A85 2.07763 0.00005 0.00000 -0.00681 -0.00649 2.07114 A86 2.07425 0.00001 0.00000 0.00863 0.00820 2.08245 A87 0.62907 -0.00013 0.00000 0.00577 0.00598 0.63505 A88 0.97052 -0.00016 0.00000 0.00849 0.00882 0.97934 A89 0.62860 -0.00010 0.00000 0.00665 0.00671 0.63531 A90 0.97257 -0.00006 0.00000 0.00424 0.00426 0.97683 A91 2.39122 0.00001 0.00000 0.00961 0.00931 2.40053 A92 0.93439 -0.00023 0.00000 0.00066 0.00072 0.93511 A93 1.03881 -0.00018 0.00000 -0.00309 -0.00305 1.03576 A94 1.67743 -0.00024 0.00000 0.00181 0.00150 1.67893 A95 1.03803 -0.00022 0.00000 -0.00150 -0.00133 1.03669 A96 0.95863 -0.00019 0.00000 -0.00537 -0.00521 0.95342 A97 0.76930 -0.00022 0.00000 0.00126 0.00148 0.77079 A98 1.52517 0.00011 0.00000 -0.01826 -0.01806 1.50711 A99 1.86993 -0.00025 0.00000 -0.00933 -0.00964 1.86029 A100 1.03031 0.00005 0.00000 0.01446 0.01446 1.04477 A101 1.68706 -0.00019 0.00000 -0.01951 -0.01983 1.66723 A102 0.77186 -0.00010 0.00000 -0.00405 -0.00405 0.76781 A103 1.50755 0.00006 0.00000 0.01836 0.01857 1.52611 A104 1.86997 -0.00013 0.00000 -0.01082 -0.01144 1.85853 A105 2.06007 0.00009 0.00000 0.00820 0.00837 2.06845 A106 2.06195 0.00009 0.00000 0.00423 0.00421 2.06615 A107 2.10869 -0.00021 0.00000 -0.01674 -0.01704 2.09166 D1 2.05255 -0.00015 0.00000 0.02644 0.02612 2.07867 D2 1.78963 -0.00010 0.00000 0.02854 0.02831 1.81794 D3 2.65596 -0.00005 0.00000 0.02901 0.02856 2.68452 D4 2.70699 0.00005 0.00000 0.00126 0.00101 2.70800 D5 -1.83578 0.00007 0.00000 -0.00506 -0.00517 -1.84095 D6 -2.08641 0.00026 0.00000 0.04353 0.04281 -2.04360 D7 -2.69387 0.00013 0.00000 0.05150 0.05087 -2.64300 D8 1.84257 0.00000 0.00000 -0.00834 -0.00864 1.83393 D9 -2.68456 0.00001 0.00000 -0.05230 -0.05215 -2.73671 D10 0.29284 0.00011 0.00000 0.05999 0.05981 0.35265 D11 3.09039 0.00009 0.00000 0.03522 0.03503 3.12543 D12 2.32579 0.00007 0.00000 0.03808 0.03795 2.36374 D13 1.96800 0.00002 0.00000 0.04086 0.04087 2.00888 D14 2.85316 0.00003 0.00000 0.04198 0.04186 2.89502 D15 -0.63248 0.00001 0.00000 0.01721 0.01709 -0.61539 D16 -1.39708 -0.00001 0.00000 0.02007 0.02000 -1.37708 D17 -1.75487 -0.00006 0.00000 0.02285 0.02293 -1.73194 D18 -1.65281 0.00011 0.00000 0.08953 0.08935 -1.56346 D19 1.14474 0.00009 0.00000 0.06476 0.06458 1.20932 D20 0.38014 0.00007 0.00000 0.06762 0.06749 0.44763 D21 0.02235 0.00001 0.00000 0.07041 0.07042 0.09277 D22 -2.69505 -0.00006 0.00000 -0.02701 -0.02711 -2.72216 D23 1.84638 -0.00007 0.00000 -0.01638 -0.01639 1.83000 D24 -2.08469 -0.00014 0.00000 0.03898 0.03879 -2.04590 D25 -1.82375 -0.00009 0.00000 0.04253 0.04224 -1.78151 D26 -2.69206 0.00000 0.00000 0.04656 0.04637 -2.64568 D27 2.59169 0.00013 0.00000 -0.00347 -0.00380 2.58789 D28 1.88355 0.00007 0.00000 0.04594 0.04529 1.92883 D29 -1.74181 0.00005 0.00000 0.00567 0.00549 -1.73633 D30 -2.54587 -0.00002 0.00000 -0.00673 -0.00685 -2.55271 D31 -3.00604 -0.00009 0.00000 -0.00439 -0.00441 -3.01045 D32 -2.13799 -0.00002 0.00000 -0.03374 -0.03374 -2.17173 D33 -1.28997 0.00008 0.00000 0.06317 0.06294 -1.22703 D34 -2.09402 0.00001 0.00000 0.05077 0.05061 -2.04341 D35 -2.55419 -0.00006 0.00000 0.05310 0.05304 -2.50115 D36 -1.68615 0.00001 0.00000 0.02375 0.02372 -1.66243 D37 -2.31998 0.00023 0.00000 0.06784 0.06780 -2.25219 D38 -3.12403 0.00016 0.00000 0.05544 0.05546 -3.06857 D39 2.69898 0.00010 0.00000 0.05777 0.05790 2.75688 D40 -2.71616 0.00017 0.00000 0.02842 0.02857 -2.68759 D41 -2.86663 0.00003 0.00000 -0.00969 -0.00963 -2.87626 D42 0.61876 0.00001 0.00000 0.01552 0.01560 0.63436 D43 1.37194 0.00012 0.00000 0.03583 0.03599 1.40794 D44 1.72069 0.00019 0.00000 0.05221 0.05241 1.77310 D45 -0.31015 -0.00014 0.00000 -0.01526 -0.01514 -0.32529 D46 -3.10794 -0.00015 0.00000 0.00995 0.01009 -3.09786 D47 -2.35476 -0.00005 0.00000 0.03026 0.03048 -2.32428 D48 -2.00601 0.00003 0.00000 0.04664 0.04689 -1.95911 D49 1.61276 -0.00003 0.00000 -0.00563 -0.00543 1.60733 D50 -1.18503 -0.00004 0.00000 0.01958 0.01980 -1.16523 D51 -0.43185 0.00006 0.00000 0.03989 0.04019 -0.39165 D52 -0.08310 0.00014 0.00000 0.05627 0.05661 -0.02649 D53 -1.83833 0.00001 0.00000 -0.00051 -0.00019 -1.83852 D54 2.71827 0.00008 0.00000 -0.02584 -0.02624 2.69203 D55 2.05056 0.00020 0.00000 0.03149 0.03154 2.08211 D56 2.65445 0.00006 0.00000 0.03264 0.03260 2.68706 D57 1.79022 0.00013 0.00000 0.02780 0.02785 1.81806 D58 -1.92254 0.00001 0.00000 0.03479 0.03472 -1.88782 D59 1.75190 -0.00002 0.00000 -0.02679 -0.02680 1.72510 D60 2.55663 0.00001 0.00000 -0.01564 -0.01551 2.54112 D61 3.01369 0.00002 0.00000 -0.01159 -0.01141 3.00228 D62 2.17747 -0.00006 0.00000 -0.04764 -0.04721 2.13026 D63 2.27832 -0.00015 0.00000 0.01959 0.01940 2.29773 D64 3.08305 -0.00012 0.00000 0.03075 0.03070 3.11374 D65 -2.74307 -0.00011 0.00000 0.03480 0.03479 -2.70828 D66 2.70389 -0.00019 0.00000 -0.00125 -0.00100 2.70289 D67 1.25062 -0.00001 0.00000 0.01954 0.01941 1.27003 D68 2.05534 0.00001 0.00000 0.03070 0.03070 2.08604 D69 2.51241 0.00002 0.00000 0.03475 0.03480 2.54720 D70 1.67618 -0.00005 0.00000 -0.00130 -0.00099 1.67519 D71 2.04324 -0.00007 0.00000 -0.02631 -0.02625 2.01699 D72 1.67323 0.00003 0.00000 0.00853 0.00855 1.68178 D73 2.70043 0.00015 0.00000 0.01219 0.01203 2.71247 D74 2.16968 0.00003 0.00000 -0.02261 -0.02244 2.14725 D75 1.24165 0.00004 0.00000 0.04026 0.04022 1.28187 D76 2.26885 0.00016 0.00000 0.04392 0.04371 2.31256 D77 1.73810 0.00005 0.00000 0.00912 0.00924 1.74734 D78 2.05161 0.00004 0.00000 0.04052 0.04054 2.09215 D79 3.07881 0.00016 0.00000 0.04418 0.04403 3.12284 D80 2.54806 0.00005 0.00000 0.00938 0.00956 2.55762 D81 2.50725 0.00002 0.00000 0.04829 0.04836 2.55562 D82 -2.74873 0.00014 0.00000 0.05195 0.05185 -2.69688 D83 3.00370 0.00003 0.00000 0.01715 0.01738 3.02108 D84 0.89067 -0.00002 0.00000 0.02345 0.02334 0.91401 D85 -2.71291 -0.00022 0.00000 0.01556 0.01539 -2.69752 D86 -2.13035 -0.00014 0.00000 -0.05963 -0.05982 -2.19017 D87 -2.31077 -0.00010 0.00000 0.04395 0.04390 -2.26687 D88 -1.72821 -0.00003 0.00000 -0.03124 -0.03132 -1.75952 D89 -3.12019 -0.00011 0.00000 0.04309 0.04295 -3.07724 D90 -2.53763 -0.00004 0.00000 -0.03210 -0.03227 -2.56989 D91 2.70387 -0.00008 0.00000 0.04313 0.04303 2.74690 D92 -2.99676 -0.00001 0.00000 -0.03207 -0.03219 -3.02894 D93 -0.92177 0.00003 0.00000 0.04119 0.04084 -0.88093 D94 3.12434 0.00004 0.00000 0.03370 0.03360 -3.12524 D95 -1.71168 0.00001 0.00000 0.02713 0.02708 -1.68460 D96 1.67636 0.00009 0.00000 0.04543 0.04532 1.72168 D97 3.12353 0.00006 0.00000 0.03885 0.03880 -3.12086 D98 -0.43469 0.00005 0.00000 0.04542 0.04581 -0.38887 D99 -0.08345 -0.00002 0.00000 0.05448 0.05466 -0.02879 D100 1.59770 0.00001 0.00000 0.03043 0.03066 1.62836 D101 -1.19527 0.00007 0.00000 0.04324 0.04364 -1.15164 D102 -2.34836 0.00004 0.00000 0.01988 0.01993 -2.32843 D103 -1.99712 -0.00003 0.00000 0.02894 0.02878 -1.96834 D104 -0.31597 -0.00001 0.00000 0.00489 0.00478 -0.31119 D105 -3.10894 0.00005 0.00000 0.01770 0.01775 -3.09119 D106 1.37493 0.00006 0.00000 0.03034 0.03044 1.40537 D107 1.72616 -0.00001 0.00000 0.03941 0.03929 1.76545 D108 -2.87587 0.00002 0.00000 0.01536 0.01529 -2.86059 D109 0.61434 0.00008 0.00000 0.02817 0.02826 0.64260 D110 -0.45838 0.00013 0.00000 0.03600 0.03644 -0.42193 D111 0.38296 0.00003 0.00000 0.06173 0.06153 0.44448 D112 0.02289 0.00005 0.00000 0.07108 0.07094 0.09383 D113 -1.63798 0.00001 0.00000 0.05384 0.05386 -1.58412 D114 1.15462 -0.00005 0.00000 0.04178 0.04172 1.19634 D115 -2.24234 0.00015 0.00000 0.00130 0.00186 -2.24048 D116 -1.40101 0.00005 0.00000 0.02703 0.02694 -1.37406 D117 -1.76107 0.00007 0.00000 0.03638 0.03635 -1.72472 D118 2.86124 0.00003 0.00000 0.01914 0.01928 2.88052 D119 -0.62934 -0.00003 0.00000 0.00708 0.00714 -0.62220 D120 1.47922 0.00006 0.00000 0.01794 0.01830 1.49751 D121 2.32055 -0.00005 0.00000 0.04367 0.04338 2.36393 D122 1.96049 -0.00002 0.00000 0.05302 0.05279 2.01327 D123 0.29961 -0.00006 0.00000 0.03578 0.03571 0.33533 D124 3.09222 -0.00012 0.00000 0.02371 0.02357 3.11579 Item Value Threshold Converged? Maximum Force 0.000971 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.099497 0.001800 NO RMS Displacement 0.017941 0.001200 NO Predicted change in Energy=-3.401548D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.420255 -0.024399 1.416719 2 6 0 1.481655 -0.785767 0.885313 3 1 0 1.977596 -0.304596 1.710702 4 1 0 1.998615 -1.647118 0.510304 5 6 0 -0.581652 -1.362139 -0.214893 6 1 0 -0.187919 -2.265929 -0.640789 7 1 0 -1.655307 -1.299035 -0.242976 8 6 0 0.097048 -0.772359 0.837694 9 1 0 1.825639 -0.872503 -2.276749 10 6 0 -0.102232 -0.149669 -1.747565 11 1 0 -0.598131 -0.656208 -2.556424 12 1 0 -0.635487 0.713700 -1.392058 13 6 0 1.941845 0.455521 -0.619211 14 1 0 1.514665 1.343407 -0.187456 15 1 0 3.016250 0.432366 -0.575378 16 6 0 1.288953 -0.146191 -1.695387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.116444 0.000000 3 H 2.432001 1.076453 0.000000 4 H 3.050531 1.072290 1.801045 0.000000 5 C 2.116071 2.408296 3.372842 2.695348 0.000000 6 H 3.051521 2.703210 3.750439 2.547327 1.073894 7 H 2.429947 3.372982 4.243083 3.746964 1.075875 8 C 1.078109 1.385490 2.125419 2.118571 1.384346 9 H 4.405114 3.181899 4.030555 2.897864 3.207185 10 C 3.182692 3.137733 4.038478 3.428395 2.012215 11 H 4.026995 4.023412 4.996635 4.138818 2.445685 12 H 2.912103 3.452117 4.182374 4.016334 2.386990 13 C 3.155131 2.004037 2.451031 2.387493 3.136144 14 H 2.861501 2.384388 2.556017 3.108749 3.422759 15 H 3.998331 2.443860 2.616883 2.557057 4.036718 16 C 3.552665 2.665746 3.478615 2.760702 2.677602 6 7 8 9 10 6 H 0.000000 7 H 1.801767 0.000000 8 C 2.120818 2.125085 0.000000 9 H 2.944897 4.054029 3.563398 0.000000 10 C 2.389739 2.448852 2.666650 2.125843 0.000000 11 H 2.535573 2.623526 3.466526 2.449421 1.075523 12 H 3.105304 2.532099 2.777908 3.058735 1.075245 13 C 3.455814 4.019891 2.652082 2.127106 2.411989 14 H 4.016418 4.127264 2.745367 3.061389 2.697698 15 H 4.189484 4.993164 3.459751 2.452529 3.381970 16 C 2.790451 3.479542 2.868662 1.074031 1.392168 11 12 13 14 15 11 H 0.000000 12 H 1.798275 0.000000 13 C 3.382338 2.703070 0.000000 14 H 3.751583 2.543767 1.075749 0.000000 15 H 4.263014 3.752506 1.075548 1.798677 0.000000 16 C 2.136022 2.129528 1.395163 2.131596 2.138388 16 16 C 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 1 0 -1.774604 -0.012662 -1.287662 2 6 0 -0.986403 1.188062 0.266795 3 1 0 -1.338518 2.104880 -0.173899 4 1 0 -0.832715 1.246393 1.326409 5 6 0 -0.958301 -1.219985 0.246542 6 1 0 -0.818790 -1.300832 1.308261 7 1 0 -1.266845 -2.137309 -0.223378 8 6 0 -1.401343 -0.017143 -0.276240 9 1 0 1.802347 0.041334 1.282850 10 6 0 0.992211 -1.192336 -0.247166 11 1 0 1.320178 -2.108072 0.211763 12 1 0 0.850597 -1.272887 -1.309997 13 6 0 0.944961 1.219108 -0.267092 14 1 0 0.783023 1.269909 -1.329369 15 1 0 1.256015 2.154190 0.163804 16 6 0 1.412094 0.024803 0.282364 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5952977 4.0692281 2.4879112 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1977299567 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619120730 A.U. after 12 cycles Convg = 0.9862D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000453128 -0.001548320 -0.000003648 2 6 0.003244040 0.000813239 0.000672407 3 1 0.000322564 0.000336443 -0.000754595 4 1 0.001388041 -0.001216855 -0.000153493 5 6 -0.001575455 -0.002450923 -0.000920377 6 1 -0.000050090 -0.000196719 -0.000704831 7 1 -0.000087319 -0.000092159 -0.000206193 8 6 -0.005036145 0.003480223 0.004424101 9 1 0.000539414 -0.000716856 -0.000567687 10 6 0.002816500 0.001490149 -0.001187212 11 1 0.000608304 -0.000275474 -0.000750239 12 1 0.000521878 -0.000612171 0.000321713 13 6 -0.001436178 -0.000905879 -0.001849404 14 1 0.000302208 -0.000652493 -0.000807217 15 1 0.000434769 -0.000564316 -0.000644611 16 6 -0.002445658 0.003112111 0.003131285 ------------------------------------------------------------------- Cartesian Forces: Max 0.005036145 RMS 0.001669291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002515705 RMS 0.000397151 Search for a saddle point. Step number 21 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 14 15 16 17 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03297 -0.00160 0.00409 0.00521 0.00670 Eigenvalues --- 0.00783 0.00836 0.00877 0.00894 0.00983 Eigenvalues --- 0.01021 0.01124 0.01208 0.01317 0.01437 Eigenvalues --- 0.01564 0.01621 0.01731 0.02039 0.02702 Eigenvalues --- 0.03238 0.04071 0.04210 0.04552 0.05097 Eigenvalues --- 0.05388 0.05683 0.05823 0.13639 0.18065 Eigenvalues --- 0.18363 0.19273 0.20181 0.22412 0.23523 Eigenvalues --- 0.24047 0.25008 0.27224 0.29406 0.29832 Eigenvalues --- 0.30381 0.30776 Eigenvectors required to have negative eigenvalues: R9 R19 R10 R23 R21 1 -0.28567 0.27902 -0.19589 0.19144 0.18801 R11 R17 R7 R35 R38 1 -0.15067 -0.14590 0.14479 -0.13955 0.13834 RFO step: Lambda0=8.237442704D-06 Lambda=-1.76175138D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.663 Iteration 1 RMS(Cart)= 0.01843145 RMS(Int)= 0.00058905 Iteration 2 RMS(Cart)= 0.00029988 RMS(Int)= 0.00038445 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00038445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03733 -0.00111 0.00000 -0.00709 -0.00656 2.03077 R2 6.01442 0.00033 0.00000 0.11380 0.11273 6.12714 R3 5.96233 0.00040 0.00000 0.01798 0.01840 5.98073 R4 6.71356 -0.00052 0.00000 0.05425 0.05440 6.76796 R5 2.03420 -0.00033 0.00000 -0.00406 -0.00369 2.03052 R6 2.02633 0.00093 0.00000 0.00349 0.00394 2.03027 R7 2.61820 0.00252 0.00000 0.02139 0.02136 2.63956 R8 6.01292 -0.00023 0.00000 0.01633 0.01637 6.02928 R9 3.78708 -0.00005 0.00000 -0.00322 -0.00348 3.78360 R10 4.50584 -0.00026 0.00000 0.00735 0.00721 4.51305 R11 4.61823 -0.00025 0.00000 0.03574 0.03594 4.65416 R12 5.03753 -0.00025 0.00000 -0.01648 -0.01690 5.02063 R13 4.63178 0.00004 0.00000 -0.03921 -0.03907 4.59271 R14 5.21697 0.00064 0.00000 -0.00398 -0.00424 5.21273 R15 2.02937 -0.00001 0.00000 0.00158 0.00189 2.03126 R16 2.03311 -0.00015 0.00000 -0.00136 -0.00165 2.03146 R17 2.61603 0.00179 0.00000 0.01927 0.02010 2.63614 R18 6.06070 -0.00003 0.00000 0.11606 0.11542 6.17612 R19 3.80254 0.00031 0.00000 0.01752 0.01773 3.82026 R20 4.62167 0.00014 0.00000 0.05995 0.06049 4.68217 R21 4.51076 -0.00009 0.00000 -0.03620 -0.03637 4.47438 R22 5.05993 -0.00001 0.00000 0.03444 0.03406 5.09399 R23 4.51595 0.00021 0.00000 -0.01473 -0.01444 4.50151 R24 5.27319 0.00027 0.00000 0.05393 0.05348 5.32667 R25 4.62766 0.00051 0.00000 0.00767 0.00809 4.63575 R26 6.73385 0.00087 0.00000 0.08483 0.08485 6.81870 R27 5.03924 0.00046 0.00000 0.04589 0.04561 5.08485 R28 5.24949 -0.00031 0.00000 0.03600 0.03602 5.28550 R29 5.01171 0.00065 0.00000 0.00077 0.00069 5.01239 R30 5.18799 -0.00001 0.00000 -0.03046 -0.03058 5.15742 R31 5.42099 0.00029 0.00000 0.02406 0.02423 5.44522 R32 2.02962 0.00060 0.00000 0.00602 0.00690 2.03653 R33 2.03244 0.00031 0.00000 0.00272 0.00285 2.03529 R34 2.03192 -0.00010 0.00000 0.00008 0.00033 2.03225 R35 2.63082 -0.00174 0.00000 -0.01543 -0.01546 2.61535 R36 2.03287 -0.00025 0.00000 -0.00346 -0.00303 2.02984 R37 2.03249 0.00046 0.00000 0.00241 0.00238 2.03488 R38 2.63648 -0.00193 0.00000 -0.01792 -0.01714 2.61934 A1 0.78078 -0.00049 0.00000 -0.01103 -0.01101 0.76977 A2 1.98789 -0.00009 0.00000 -0.01460 -0.01468 1.97321 A3 2.07425 -0.00001 0.00000 0.02000 0.02020 2.09445 A4 2.38091 -0.00025 0.00000 -0.04782 -0.04814 2.33277 A5 1.51021 0.00012 0.00000 0.00214 0.00278 1.51298 A6 1.51696 0.00010 0.00000 -0.03263 -0.03213 1.48483 A7 2.30280 -0.00031 0.00000 -0.02229 -0.02273 2.28007 A8 2.06867 0.00028 0.00000 -0.00474 -0.00477 2.06389 A9 1.13563 0.00018 0.00000 0.00880 0.00941 1.14503 A10 1.69540 0.00004 0.00000 0.02475 0.02459 1.71999 A11 2.15709 0.00000 0.00000 0.02486 0.02439 2.18148 A12 1.45919 -0.00010 0.00000 0.03749 0.03726 1.49645 A13 2.21702 -0.00035 0.00000 -0.01070 -0.01102 2.20599 A14 0.71666 -0.00036 0.00000 -0.00748 -0.00725 0.70941 A15 1.13265 -0.00029 0.00000 -0.00879 -0.00845 1.12420 A16 0.86549 -0.00036 0.00000 -0.01295 -0.01295 0.85254 A17 0.76309 0.00009 0.00000 -0.00371 -0.00366 0.75943 A18 0.86479 -0.00043 0.00000 -0.00421 -0.00388 0.86091 A19 0.85949 -0.00028 0.00000 -0.00749 -0.00746 0.85203 A20 1.98766 0.00009 0.00000 -0.00675 -0.00677 1.98089 A21 2.07185 0.00027 0.00000 0.00539 0.00553 2.07737 A22 1.15745 0.00002 0.00000 0.02241 0.02235 1.17981 A23 1.43608 -0.00007 0.00000 -0.03228 -0.03144 1.40465 A24 2.14669 -0.00005 0.00000 -0.01675 -0.01746 2.12923 A25 2.07615 -0.00013 0.00000 0.00828 0.00816 2.08430 A26 2.37938 -0.00023 0.00000 -0.01356 -0.01405 2.36533 A27 1.52213 0.00018 0.00000 0.01519 0.01531 1.53744 A28 1.48430 0.00012 0.00000 -0.02137 -0.02114 1.46316 A29 2.28644 -0.00026 0.00000 -0.01529 -0.01539 2.27105 A30 2.22471 -0.00044 0.00000 0.00006 -0.00126 2.22345 A31 0.70671 -0.00036 0.00000 -0.02590 -0.02573 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0.03989 1.55927 A69 1.42952 -0.00018 0.00000 -0.04165 -0.04159 1.38794 A70 2.22926 0.00036 0.00000 0.01357 0.01283 2.24209 A71 2.28311 0.00022 0.00000 0.02205 0.02173 2.30484 A72 1.98030 0.00002 0.00000 0.00532 0.00532 1.98562 A73 2.08302 -0.00006 0.00000 -0.01731 -0.01740 2.06562 A74 2.07281 -0.00002 0.00000 0.00563 0.00577 2.07858 A75 0.72188 0.00033 0.00000 0.00222 0.00227 0.72414 A76 0.86368 0.00038 0.00000 0.01137 0.01160 0.87529 A77 1.12550 -0.00004 0.00000 -0.01089 -0.01072 1.11478 A78 2.37213 0.00020 0.00000 0.01107 0.01106 2.38319 A79 0.85577 0.00038 0.00000 0.01188 0.01200 0.86778 A80 1.45074 -0.00005 0.00000 0.02373 0.02435 1.47510 A81 1.51077 -0.00019 0.00000 0.00217 0.00262 1.51340 A82 2.22222 0.00047 0.00000 0.00460 0.00350 2.22573 A83 2.29496 0.00027 0.00000 0.02829 0.02832 2.32328 A84 1.98023 0.00002 0.00000 0.00182 0.00176 1.98199 A85 2.07114 -0.00011 0.00000 -0.00476 -0.00462 2.06651 A86 2.08245 -0.00005 0.00000 -0.01298 -0.01343 2.06902 A87 0.63505 0.00037 0.00000 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2.06615 -0.00022 0.00000 -0.00281 -0.00314 2.06301 A107 2.09166 0.00057 0.00000 0.01431 0.01395 2.10561 D1 2.07867 0.00052 0.00000 0.04282 0.04362 2.12229 D2 1.81794 0.00035 0.00000 0.03797 0.03852 1.85646 D3 2.68452 0.00016 0.00000 0.04511 0.04542 2.72994 D4 2.70800 -0.00002 0.00000 -0.02765 -0.02872 2.67927 D5 -1.84095 -0.00017 0.00000 -0.02022 -0.01988 -1.86083 D6 -2.04360 -0.00066 0.00000 0.03000 0.03024 -2.01336 D7 -2.64300 -0.00027 0.00000 0.03068 0.03118 -2.61182 D8 1.83393 0.00002 0.00000 -0.00755 -0.00756 1.82638 D9 -2.73671 -0.00006 0.00000 -0.01919 -0.01935 -2.75606 D10 0.35265 -0.00035 0.00000 -0.03252 -0.03254 0.32011 D11 3.12543 -0.00034 0.00000 -0.00694 -0.00707 3.11835 D12 2.36374 -0.00030 0.00000 0.01180 0.01148 2.37521 D13 2.00888 -0.00014 0.00000 0.02586 0.02583 2.03471 D14 2.89502 -0.00005 0.00000 -0.03625 -0.03622 2.85880 D15 -0.61539 -0.00004 0.00000 -0.01067 -0.01075 -0.62614 D16 -1.37708 0.00001 0.00000 0.00807 0.00780 -1.36928 D17 -1.73194 0.00016 0.00000 0.02213 0.02215 -1.70979 D18 -1.56346 -0.00019 0.00000 0.00616 0.00551 -1.55795 D19 1.20932 -0.00018 0.00000 0.03174 0.03098 1.24030 D20 0.44763 -0.00014 0.00000 0.05048 0.04952 0.49715 D21 0.09277 0.00002 0.00000 0.06454 0.06388 0.15665 D22 -2.72216 0.00023 0.00000 -0.02586 -0.02492 -2.74708 D23 1.83000 0.00010 0.00000 -0.02734 -0.02706 1.80294 D24 -2.04590 0.00050 0.00000 0.02930 0.02921 -2.01669 D25 -1.78151 0.00032 0.00000 0.02833 0.02826 -1.75325 D26 -2.64568 0.00003 0.00000 0.02833 0.02841 -2.61727 D27 2.58789 -0.00038 0.00000 -0.00557 -0.00557 2.58231 D28 1.92883 -0.00011 0.00000 0.03746 0.03759 1.96643 D29 -1.73633 -0.00010 0.00000 -0.04058 -0.04013 -1.77646 D30 -2.55271 0.00002 0.00000 -0.03509 -0.03485 -2.58756 D31 -3.01045 0.00019 0.00000 -0.03096 -0.03080 -3.04125 D32 -2.17173 -0.00005 0.00000 -0.07374 -0.07355 -2.24528 D33 -1.22703 -0.00008 0.00000 0.02782 0.02786 -1.19916 D34 -2.04341 0.00004 0.00000 0.03331 0.03315 -2.01026 D35 -2.50115 0.00021 0.00000 0.03744 0.03720 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2.71247 -0.00049 0.00000 0.00247 0.00275 2.71522 D74 2.14725 -0.00017 0.00000 -0.06131 -0.06132 2.08593 D75 1.28187 -0.00002 0.00000 0.05601 0.05650 1.33837 D76 2.31256 -0.00041 0.00000 0.05357 0.05380 2.36636 D77 1.74734 -0.00010 0.00000 -0.01021 -0.01026 1.73707 D78 2.09215 -0.00005 0.00000 0.03638 0.03662 2.12877 D79 3.12284 -0.00044 0.00000 0.03393 0.03393 -3.12642 D80 2.55762 -0.00013 0.00000 -0.02984 -0.03014 2.52748 D81 2.55562 0.00002 0.00000 0.03806 0.03835 2.59396 D82 -2.69688 -0.00038 0.00000 0.03561 0.03565 -2.66123 D83 3.02108 -0.00006 0.00000 -0.02816 -0.02842 2.99267 D84 0.91401 0.00010 0.00000 0.04270 0.04293 0.95695 D85 -2.69752 0.00060 0.00000 0.02196 0.02226 -2.67525 D86 -2.19017 0.00030 0.00000 -0.02554 -0.02597 -2.21614 D87 -2.26687 0.00036 0.00000 0.03489 0.03504 -2.23183 D88 -1.75952 0.00005 0.00000 -0.01261 -0.01319 -1.77272 D89 -3.07724 0.00038 0.00000 0.05137 0.05162 -3.02562 D90 -2.56989 0.00007 0.00000 0.00387 0.00339 -2.56650 D91 2.74690 0.00028 0.00000 0.05581 0.05605 2.80294 D92 -3.02894 -0.00003 0.00000 0.00831 0.00781 -3.02113 D93 -0.88093 -0.00008 0.00000 0.03154 0.03161 -0.84932 D94 -3.12524 0.00003 0.00000 0.05243 0.05245 -3.07279 D95 -1.68460 0.00002 0.00000 0.04622 0.04610 -1.63850 D96 1.72168 -0.00007 0.00000 0.03619 0.03633 1.75801 D97 -3.12086 -0.00008 0.00000 0.02998 0.02998 -3.09088 D98 -0.38887 -0.00006 0.00000 0.06079 0.06144 -0.32744 D99 -0.02879 0.00017 0.00000 0.07202 0.07222 0.04343 D100 1.62836 -0.00003 0.00000 0.09031 0.09069 1.71905 D101 -1.15164 -0.00016 0.00000 0.05458 0.05531 -1.09632 D102 -2.32843 -0.00018 0.00000 0.00521 0.00564 -2.32279 D103 -1.96834 0.00006 0.00000 0.01643 0.01642 -1.95192 D104 -0.31119 -0.00014 0.00000 0.03473 0.03489 -0.27630 D105 -3.09119 -0.00027 0.00000 -0.00100 -0.00048 -3.09167 D106 1.40537 -0.00007 0.00000 0.01499 0.01518 1.42055 D107 1.76545 0.00016 0.00000 0.02622 0.02596 1.79141 D108 -2.86059 -0.00004 0.00000 0.04451 0.04443 -2.81615 D109 0.64260 -0.00017 0.00000 0.00878 0.00906 0.65166 D110 -0.42193 -0.00025 0.00000 0.04004 0.04084 -0.38109 D111 0.44448 0.00009 0.00000 0.05274 0.05326 0.49774 D112 0.09383 0.00000 0.00000 0.06051 0.06100 0.15483 D113 -1.58412 0.00010 0.00000 -0.00218 -0.00165 -1.58578 D114 1.19634 0.00022 0.00000 0.03415 0.03430 1.23064 D115 -2.24048 -0.00043 0.00000 0.00613 0.00653 -2.23395 D116 -1.37406 -0.00009 0.00000 0.01883 0.01895 -1.35512 D117 -1.72472 -0.00018 0.00000 0.02660 0.02669 -1.69803 D118 2.88052 -0.00008 0.00000 -0.03609 -0.03597 2.84455 D119 -0.62220 0.00003 0.00000 0.00024 -0.00001 -0.62222 D120 1.49751 -0.00018 0.00000 0.03421 0.03428 1.53179 D121 2.36393 0.00016 0.00000 0.04690 0.04669 2.41063 D122 2.01327 0.00007 0.00000 0.05468 0.05444 2.06771 D123 0.33533 0.00017 0.00000 -0.00802 -0.00822 0.32711 D124 3.11579 0.00029 0.00000 0.02832 0.02773 -3.13966 Item Value Threshold Converged? Maximum Force 0.002516 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.102816 0.001800 NO RMS Displacement 0.018451 0.001200 NO Predicted change in Energy=-6.425010D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.409693 -0.028752 1.463426 2 6 0 1.488251 -0.797881 0.881861 3 1 0 2.024698 -0.328524 1.685904 4 1 0 1.980780 -1.674078 0.502425 5 6 0 -0.603746 -1.347198 -0.198979 6 1 0 -0.231636 -2.260690 -0.626145 7 1 0 -1.674473 -1.260264 -0.239112 8 6 0 0.092103 -0.762081 0.859045 9 1 0 1.857538 -0.833795 -2.287051 10 6 0 -0.087632 -0.170581 -1.759765 11 1 0 -0.543723 -0.688374 -2.586725 12 1 0 -0.648686 0.681364 -1.419272 13 6 0 1.930155 0.461685 -0.610454 14 1 0 1.486657 1.340735 -0.181075 15 1 0 3.006701 0.467614 -0.587354 16 6 0 1.293988 -0.140101 -1.684885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.128841 0.000000 3 H 2.462847 1.074503 0.000000 4 H 3.056956 1.074374 1.792503 0.000000 5 C 2.130621 2.417936 3.391046 2.697886 0.000000 6 H 3.062607 2.715125 3.764290 2.551973 1.074897 7 H 2.452535 3.387212 4.272902 3.752599 1.075000 8 C 1.074638 1.396793 2.146297 2.127444 1.394984 9 H 4.455839 3.190559 4.008443 2.915894 3.268263 10 C 3.242344 3.139283 4.044690 3.414137 2.021597 11 H 4.105702 4.021442 4.998163 4.109449 2.477697 12 H 2.978478 3.471294 4.220068 4.019343 2.367742 13 C 3.164869 2.002196 2.430356 2.408847 3.140386 14 H 2.859374 2.388203 2.561547 3.130563 3.405156 15 H 4.015448 2.462877 2.601129 2.612849 4.059520 16 C 3.581450 2.656802 3.454223 2.758458 2.695625 6 7 8 9 10 6 H 0.000000 7 H 1.797895 0.000000 8 C 2.134578 2.138908 0.000000 9 H 3.026431 4.105001 3.608298 0.000000 10 C 2.382096 2.453132 2.690788 2.121690 0.000000 11 H 2.532478 2.667759 3.504716 2.424254 1.077029 12 H 3.075493 2.492978 2.796968 3.054489 1.075419 13 C 3.476336 4.012026 2.652445 2.120028 2.406687 14 H 4.015081 4.094058 2.729187 3.049798 2.693460 15 H 4.234616 5.002022 3.478376 2.429652 3.369976 16 C 2.818750 3.486659 2.881486 1.077684 1.383984 11 12 13 14 15 11 H 0.000000 12 H 1.802816 0.000000 13 C 3.368732 2.711618 0.000000 14 H 3.745247 2.554915 1.074144 0.000000 15 H 4.235481 3.754947 1.076810 1.799427 0.000000 16 C 2.119222 2.125874 1.386094 2.119302 2.123034 16 16 C 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 1 0 -1.816682 0.057167 -1.277064 2 6 0 -0.952124 1.210710 0.289411 3 1 0 -1.258012 2.156944 -0.117565 4 1 0 -0.800654 1.239180 1.352673 5 6 0 -0.996080 -1.206089 0.229703 6 1 0 -0.861652 -1.311318 1.290956 7 1 0 -1.308422 -2.113455 -0.254812 8 6 0 -1.414967 0.022638 -0.280931 9 1 0 1.850940 0.030213 1.253218 10 6 0 0.973870 -1.214530 -0.224257 11 1 0 1.308662 -2.114967 0.262691 12 1 0 0.821495 -1.325338 -1.283045 13 6 0 0.966092 1.191402 -0.284053 14 1 0 0.790844 1.228687 -1.343149 15 1 0 1.331528 2.118202 0.124625 16 6 0 1.413534 0.001650 0.268707 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5951918 4.0397701 2.4738763 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8153454555 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618697618 A.U. after 13 cycles Convg = 0.6174D-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 1 -0.000332594 0.001193545 -0.000704948 2 6 -0.002609846 0.001287923 -0.002542841 3 1 -0.001701471 0.000798540 0.002181237 4 1 0.000460810 0.000598242 -0.001595080 5 6 0.004772055 -0.000372541 0.005649278 6 1 0.000645568 0.000610252 0.000502952 7 1 -0.000614657 0.000322638 0.001152932 8 6 -0.000214724 -0.005073687 -0.004236128 9 1 -0.001195435 -0.000290914 0.001671866 10 6 -0.003102346 0.003929315 -0.003352305 11 1 -0.000986461 -0.000160572 0.001319823 12 1 0.000755396 -0.000553891 -0.000438528 13 6 0.003834544 0.001626972 0.003867781 14 1 0.000292137 -0.000010838 0.000991273 15 1 -0.000240669 -0.000743483 0.001264512 16 6 0.000237692 -0.003161500 -0.005731824 ------------------------------------------------------------------- Cartesian Forces: Max 0.005731824 RMS 0.002294470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003936838 RMS 0.000576761 Search for a saddle point. Step number 22 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 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03305 0.00011 0.00441 0.00548 0.00676 Eigenvalues --- 0.00791 0.00850 0.00876 0.00899 0.00983 Eigenvalues --- 0.01056 0.01165 0.01231 0.01399 0.01438 Eigenvalues --- 0.01563 0.01684 0.01734 0.02036 0.02703 Eigenvalues --- 0.03252 0.04070 0.04196 0.04548 0.05090 Eigenvalues --- 0.05382 0.05683 0.05849 0.13655 0.17955 Eigenvalues --- 0.18241 0.19377 0.20510 0.22510 0.23489 Eigenvalues --- 0.24011 0.24986 0.27218 0.29363 0.29749 Eigenvalues --- 0.30448 0.30792 Eigenvectors required to have negative eigenvalues: R9 R19 R10 R23 R21 1 -0.28476 0.28206 -0.19129 0.18818 0.17976 R7 R20 R13 R17 R35 1 0.14620 0.14547 -0.14529 -0.14275 -0.14223 RFO step: Lambda0=1.773383608D-04 Lambda=-1.14915068D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01778285 RMS(Int)= 0.00052885 Iteration 2 RMS(Cart)= 0.00025199 RMS(Int)= 0.00034675 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00034675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03077 0.00056 0.00000 0.00095 0.00127 2.03205 R2 6.12714 -0.00035 0.00000 -0.06527 -0.06588 6.06126 R3 5.98073 -0.00043 0.00000 0.03863 0.03875 6.01949 R4 6.76796 0.00062 0.00000 -0.01829 -0.01808 6.74988 R5 2.03052 0.00110 0.00000 0.00182 0.00210 2.03261 R6 2.03027 0.00049 0.00000 -0.00030 0.00013 2.03040 R7 2.63956 -0.00196 0.00000 -0.01165 -0.01148 2.62808 R8 6.02928 -0.00002 0.00000 0.00383 0.00366 6.03294 R9 3.78360 -0.00055 0.00000 0.02450 0.02430 3.80791 R10 4.51305 -0.00037 0.00000 0.00582 0.00588 4.51893 R11 4.65416 -0.00023 0.00000 -0.01398 -0.01368 4.64048 R12 5.02063 0.00043 0.00000 0.02571 0.02514 5.04577 R13 4.59271 -0.00022 0.00000 0.03722 0.03741 4.63012 R14 5.21273 -0.00064 0.00000 0.02055 0.02032 5.23305 R15 2.03126 -0.00023 0.00000 -0.00122 -0.00111 2.03015 R16 2.03146 0.00051 0.00000 0.00184 0.00165 2.03311 R17 2.63614 -0.00394 0.00000 -0.00977 -0.00896 2.62717 R18 6.17612 -0.00011 0.00000 -0.10038 -0.10092 6.07521 R19 3.82026 0.00089 0.00000 -0.00437 -0.00420 3.81606 R20 4.68217 0.00061 0.00000 -0.03224 -0.03191 4.65025 R21 4.47438 0.00051 0.00000 0.03336 0.03333 4.50771 R22 5.09399 0.00011 0.00000 -0.02734 -0.02759 5.06640 R23 4.50151 0.00031 0.00000 0.01258 0.01284 4.51435 R24 5.32667 -0.00063 0.00000 -0.05692 -0.05719 5.26948 R25 4.63575 0.00036 0.00000 0.00565 0.00612 4.64187 R26 6.81870 -0.00090 0.00000 -0.05577 -0.05576 6.76293 R27 5.08485 -0.00015 0.00000 -0.02115 -0.02154 5.06331 R28 5.28550 0.00004 0.00000 -0.02744 -0.02761 5.25789 R29 5.01239 0.00000 0.00000 0.03117 0.03093 5.04333 R30 5.15742 0.00056 0.00000 0.06283 0.06260 5.22002 R31 5.44522 0.00021 0.00000 -0.00646 -0.00636 5.43886 R32 2.03653 -0.00070 0.00000 -0.00435 -0.00350 2.03303 R33 2.03529 -0.00073 0.00000 -0.00176 -0.00168 2.03361 R34 2.03225 -0.00114 0.00000 -0.00224 -0.00208 2.03017 R35 2.61535 0.00172 0.00000 0.00838 0.00850 2.62385 R36 2.02984 0.00001 0.00000 -0.00024 0.00005 2.02989 R37 2.03488 -0.00025 0.00000 -0.00142 -0.00140 2.03348 R38 2.61934 0.00361 0.00000 0.00368 0.00459 2.62393 A1 0.76977 0.00071 0.00000 0.00368 0.00361 0.77338 A2 1.97321 0.00018 0.00000 0.01058 0.01053 1.98374 A3 2.09445 -0.00028 0.00000 -0.01409 -0.01409 2.08036 A4 2.33277 0.00072 0.00000 0.03228 0.03178 2.36454 A5 1.51298 -0.00022 0.00000 -0.01438 -0.01385 1.49914 A6 1.48483 -0.00010 0.00000 0.02428 0.02503 1.50986 A7 2.28007 0.00065 0.00000 0.00759 0.00707 2.28714 A8 2.06389 -0.00011 0.00000 0.00875 0.00887 2.07276 A9 1.14503 -0.00052 0.00000 -0.00504 -0.00437 1.14067 A10 1.71999 -0.00036 0.00000 -0.02766 -0.02763 1.69235 A11 2.18148 -0.00032 0.00000 -0.02947 -0.03010 2.15138 A12 1.49645 -0.00037 0.00000 -0.04456 -0.04462 1.45183 A13 2.20599 0.00086 0.00000 0.01313 0.01238 2.21837 A14 0.70941 0.00070 0.00000 0.00040 0.00077 0.71018 A15 1.12420 0.00056 0.00000 0.00062 0.00104 1.12524 A16 0.85254 0.00080 0.00000 0.00322 0.00321 0.85575 A17 0.75943 0.00004 0.00000 0.00127 0.00129 0.76073 A18 0.86091 0.00070 0.00000 -0.00125 -0.00088 0.86002 A19 0.85203 0.00073 0.00000 0.00112 0.00112 0.85315 A20 1.98089 -0.00002 0.00000 0.00466 0.00470 1.98559 A21 2.07737 0.00017 0.00000 -0.00210 -0.00187 2.07550 A22 1.17981 -0.00023 0.00000 -0.02673 -0.02672 1.15309 A23 1.40465 -0.00013 0.00000 0.02216 0.02268 1.42732 A24 2.12923 -0.00053 0.00000 0.00996 0.00935 2.13857 A25 2.08430 -0.00031 0.00000 -0.00722 -0.00741 2.07690 A26 2.36533 0.00018 0.00000 0.01030 0.00974 2.37507 A27 1.53744 -0.00026 0.00000 -0.01104 -0.01076 1.52668 A28 1.46316 -0.00010 0.00000 0.02245 0.02266 1.48582 A29 2.27105 0.00005 0.00000 0.01452 0.01437 2.28543 A30 2.22345 0.00067 0.00000 0.00122 0.00010 2.22355 A31 0.68098 0.00052 0.00000 0.02099 0.02116 0.70214 A32 0.82887 0.00045 0.00000 0.01915 0.01954 0.84840 A33 1.10452 0.00004 0.00000 0.01494 0.01501 1.11953 A34 0.76118 -0.00039 0.00000 0.00007 -0.00005 0.76113 A35 0.84016 0.00018 0.00000 0.00915 0.00922 0.84938 A36 0.85743 0.00010 0.00000 0.00154 0.00158 0.85901 A37 2.06580 -0.00048 0.00000 -0.00328 -0.00304 2.06276 A38 2.07129 -0.00015 0.00000 -0.00695 -0.00693 2.06436 A39 2.39262 0.00002 0.00000 -0.00058 -0.00098 2.39164 A40 1.55307 -0.00013 0.00000 -0.03076 -0.03058 1.52249 A41 1.49789 -0.00044 0.00000 0.00808 0.00838 1.50627 A42 2.09466 0.00061 0.00000 0.00716 0.00679 2.10145 A43 1.65921 0.00052 0.00000 0.01610 0.01552 1.67473 A44 1.86635 0.00008 0.00000 0.00157 0.00071 1.86706 A45 1.69007 0.00086 0.00000 -0.00672 -0.00693 1.68314 A46 1.86399 0.00067 0.00000 0.00244 0.00212 1.86611 A47 0.62403 0.00043 0.00000 0.00665 0.00684 0.63087 A48 0.96382 0.00016 0.00000 0.00871 0.00893 0.97275 A49 0.62163 0.00067 0.00000 0.00845 0.00852 0.63015 A50 0.96796 0.00054 0.00000 0.00615 0.00627 0.97422 A51 0.93436 0.00084 0.00000 0.00087 0.00096 0.93533 A52 1.04007 0.00060 0.00000 -0.00158 -0.00144 1.03864 A53 1.04043 0.00045 0.00000 -0.00221 -0.00212 1.03831 A54 0.96096 0.00039 0.00000 -0.00372 -0.00360 0.95735 A55 0.76690 0.00010 0.00000 0.00267 0.00276 0.76966 A56 0.77287 0.00058 0.00000 -0.00146 -0.00128 0.77159 A57 0.76706 -0.00075 0.00000 0.00528 0.00525 0.77230 A58 0.69603 -0.00074 0.00000 0.00932 0.00967 0.70569 A59 1.11441 -0.00062 0.00000 0.00738 0.00766 1.12207 A60 0.84859 -0.00086 0.00000 0.00336 0.00357 0.85216 A61 2.40721 -0.00075 0.00000 -0.02394 -0.02446 2.38275 A62 1.15795 0.00011 0.00000 -0.01110 -0.01083 1.14712 A63 0.76143 -0.00001 0.00000 -0.00020 -0.00027 0.76116 A64 0.86057 -0.00082 0.00000 -0.00108 -0.00082 0.85975 A65 1.48867 0.00010 0.00000 0.00159 0.00207 1.49074 A66 2.10933 0.00012 0.00000 0.02503 0.02442 2.13376 A67 0.85298 -0.00080 0.00000 -0.00154 -0.00147 0.85152 A68 1.55927 0.00011 0.00000 -0.02892 -0.02863 1.53063 A69 1.38794 0.00021 0.00000 0.03522 0.03529 1.42323 A70 2.24209 -0.00083 0.00000 -0.01389 -0.01461 2.22748 A71 2.30484 -0.00081 0.00000 -0.01279 -0.01302 2.29182 A72 1.98562 0.00029 0.00000 0.00055 0.00051 1.98613 A73 2.06562 0.00009 0.00000 0.00920 0.00908 2.07471 A74 2.07858 0.00001 0.00000 -0.00375 -0.00360 2.07498 A75 0.72414 -0.00043 0.00000 -0.01060 -0.01038 0.71376 A76 0.87529 -0.00043 0.00000 -0.01574 -0.01545 0.85983 A77 1.11478 0.00013 0.00000 0.01873 0.01892 1.13370 A78 2.38319 -0.00027 0.00000 -0.00940 -0.00991 2.37328 A79 0.86778 -0.00025 0.00000 -0.01229 -0.01210 0.85567 A80 1.47510 -0.00008 0.00000 -0.02867 -0.02812 1.44698 A81 1.51340 0.00014 0.00000 0.00052 0.00128 1.51468 A82 2.22573 -0.00048 0.00000 -0.00198 -0.00326 2.22247 A83 2.32328 -0.00030 0.00000 -0.02846 -0.02858 2.29470 A84 1.98199 0.00014 0.00000 0.00273 0.00277 1.98476 A85 2.06651 -0.00012 0.00000 0.00571 0.00596 2.07247 A86 2.06902 0.00027 0.00000 0.00908 0.00840 2.07742 A87 0.63211 -0.00045 0.00000 0.00033 0.00039 0.63250 A88 0.97482 -0.00025 0.00000 0.00105 0.00121 0.97602 A89 0.63422 -0.00072 0.00000 -0.00126 -0.00111 0.63311 A90 0.97126 -0.00059 0.00000 0.00301 0.00321 0.97447 A91 2.43403 -0.00038 0.00000 -0.03111 -0.03157 2.40246 A92 0.93734 -0.00101 0.00000 -0.00171 -0.00161 0.93572 A93 1.03612 -0.00076 0.00000 0.00113 0.00127 1.03739 A94 1.69090 -0.00059 0.00000 -0.00746 -0.00805 1.68284 A95 1.03464 -0.00066 0.00000 0.00291 0.00300 1.03764 A96 0.95030 -0.00055 0.00000 0.00516 0.00526 0.95556 A97 0.77239 -0.00028 0.00000 -0.00089 -0.00077 0.77162 A98 1.52570 -0.00015 0.00000 -0.01260 -0.01202 1.51367 A99 1.85376 -0.00020 0.00000 0.01090 0.01010 1.86387 A100 1.06159 -0.00012 0.00000 -0.01610 -0.01611 1.04547 A101 1.66116 -0.00099 0.00000 0.01359 0.01342 1.67459 A102 0.76735 -0.00068 0.00000 0.00205 0.00223 0.76959 A103 1.57944 0.00015 0.00000 -0.04966 -0.04961 1.52983 A104 1.85864 -0.00081 0.00000 0.00679 0.00645 1.86509 A105 2.06875 0.00055 0.00000 -0.00465 -0.00449 2.06425 A106 2.06301 0.00004 0.00000 -0.00007 -0.00018 2.06283 A107 2.10561 -0.00070 0.00000 -0.00209 -0.00248 2.10313 D1 2.12229 -0.00099 0.00000 -0.04105 -0.04062 2.08167 D2 1.85646 -0.00058 0.00000 -0.03774 -0.03738 1.81908 D3 2.72994 -0.00022 0.00000 -0.04312 -0.04302 2.68693 D4 2.67927 -0.00030 0.00000 0.02101 0.02033 2.69961 D5 -1.86083 0.00045 0.00000 0.01624 0.01653 -1.84430 D6 -2.01336 0.00060 0.00000 -0.03656 -0.03652 -2.04988 D7 -2.61182 -0.00013 0.00000 -0.04061 -0.04055 -2.65237 D8 1.82638 -0.00020 0.00000 0.00950 0.00927 1.83565 D9 -2.75606 0.00023 0.00000 0.03568 0.03537 -2.72070 D10 0.32011 0.00069 0.00000 0.00130 0.00133 0.32144 D11 3.11835 0.00059 0.00000 -0.01001 -0.01022 3.10814 D12 2.37521 0.00041 0.00000 -0.02439 -0.02467 2.35054 D13 2.03471 0.00039 0.00000 -0.03595 -0.03596 1.99875 D14 2.85880 0.00036 0.00000 0.01436 0.01450 2.87331 D15 -0.62614 0.00026 0.00000 0.00306 0.00295 -0.62319 D16 -1.36928 0.00009 0.00000 -0.01132 -0.01150 -1.38078 D17 -1.70979 0.00006 0.00000 -0.02289 -0.02279 -1.73258 D18 -1.55795 0.00038 0.00000 -0.03266 -0.03321 -1.59116 D19 1.24030 0.00028 0.00000 -0.04396 -0.04476 1.19553 D20 0.49715 0.00011 0.00000 -0.05835 -0.05922 0.43794 D21 0.15665 0.00008 0.00000 -0.06991 -0.07051 0.08614 D22 -2.74708 -0.00007 0.00000 0.02885 0.02987 -2.71720 D23 1.80294 0.00036 0.00000 0.02817 0.02833 1.83127 D24 -2.01669 -0.00087 0.00000 -0.03399 -0.03406 -2.05075 D25 -1.75325 -0.00052 0.00000 -0.03498 -0.03514 -1.78839 D26 -2.61727 -0.00026 0.00000 -0.03659 -0.03646 -2.65373 D27 2.58231 0.00059 0.00000 0.00706 0.00704 2.58935 D28 1.96643 -0.00029 0.00000 -0.04301 -0.04290 1.92352 D29 -1.77646 0.00025 0.00000 0.02908 0.02920 -1.74726 D30 -2.58756 0.00042 0.00000 0.02913 0.02909 -2.55847 D31 -3.04125 0.00023 0.00000 0.02542 0.02539 -3.01586 D32 -2.24528 0.00074 0.00000 0.06649 0.06650 -2.17878 D33 -1.19916 -0.00031 0.00000 -0.04219 -0.04223 -1.24140 D34 -2.01026 -0.00015 0.00000 -0.04214 -0.04235 -2.05261 D35 -2.46395 -0.00033 0.00000 -0.04585 -0.04604 -2.51000 D36 -1.66798 0.00017 0.00000 -0.00478 -0.00494 -1.67292 D37 -2.22464 0.00033 0.00000 -0.04407 -0.04397 -2.26860 D38 -3.03574 0.00049 0.00000 -0.04402 -0.04408 -3.07981 D39 2.79376 0.00031 0.00000 -0.04773 -0.04777 2.74598 D40 -2.69345 0.00081 0.00000 -0.00666 -0.00667 -2.70012 D41 -2.83878 0.00003 0.00000 -0.02605 -0.02610 -2.86488 D42 0.64723 0.00019 0.00000 -0.01543 -0.01530 0.63194 D43 1.42550 0.00010 0.00000 -0.02522 -0.02531 1.40019 D44 1.79514 0.00022 0.00000 -0.03467 -0.03486 1.76028 D45 -0.27729 -0.00028 0.00000 -0.03327 -0.03304 -0.31033 D46 -3.07446 -0.00012 0.00000 -0.02265 -0.02224 -3.09670 D47 -2.29619 -0.00021 0.00000 -0.03244 -0.03226 -2.32845 D48 -1.92656 -0.00009 0.00000 -0.04189 -0.04180 -1.96836 D49 1.68644 -0.00040 0.00000 -0.05706 -0.05740 1.62904 D50 -1.11073 -0.00024 0.00000 -0.04645 -0.04660 -1.15733 D51 -0.33246 -0.00033 0.00000 -0.05624 -0.05662 -0.38908 D52 0.03718 -0.00021 0.00000 -0.06569 -0.06617 -0.02899 D53 -1.83888 -0.00028 0.00000 -0.00155 -0.00130 -1.84019 D54 2.67653 0.00001 0.00000 0.01952 0.02001 2.69655 D55 2.12636 0.00061 0.00000 -0.04423 -0.04367 2.08269 D56 2.73791 -0.00007 0.00000 -0.04978 -0.04937 2.68854 D57 1.85929 0.00045 0.00000 -0.04035 -0.04003 1.81927 D58 -1.83862 -0.00035 0.00000 -0.04871 -0.04800 -1.88663 D59 1.73842 -0.00033 0.00000 -0.00258 -0.00251 1.73591 D60 2.54650 -0.00011 0.00000 -0.00036 -0.00025 2.54625 D61 3.01068 0.00021 0.00000 -0.00415 -0.00396 3.00672 D62 2.11274 -0.00007 0.00000 0.02644 0.02674 2.13948 D63 2.35873 -0.00078 0.00000 -0.05067 -0.05094 2.30778 D64 -3.11638 -0.00057 0.00000 -0.04845 -0.04868 3.11813 D65 -2.65220 -0.00025 0.00000 -0.05224 -0.05239 -2.70459 D66 2.73305 -0.00052 0.00000 -0.02165 -0.02168 2.71136 D67 1.32336 -0.00009 0.00000 -0.04561 -0.04566 1.27770 D68 2.13144 0.00013 0.00000 -0.04339 -0.04339 2.08804 D69 2.59562 0.00044 0.00000 -0.04718 -0.04710 2.54851 D70 1.69768 0.00017 0.00000 -0.01659 -0.01640 1.68128 D71 1.97839 -0.00043 0.00000 0.03583 0.03597 2.01436 D72 1.68722 0.00010 0.00000 -0.00778 -0.00742 1.67980 D73 2.71522 0.00088 0.00000 -0.00678 -0.00669 2.70853 D74 2.08593 0.00053 0.00000 0.05047 0.05052 2.13645 D75 1.33837 -0.00046 0.00000 -0.05670 -0.05637 1.28200 D76 2.36636 0.00032 0.00000 -0.05570 -0.05563 2.31073 D77 1.73707 -0.00004 0.00000 0.00155 0.00158 1.73865 D78 2.12877 -0.00018 0.00000 -0.04080 -0.04064 2.08813 D79 -3.12642 0.00060 0.00000 -0.03980 -0.03990 3.11687 D80 2.52748 0.00024 0.00000 0.01745 0.01730 2.54478 D81 2.59396 -0.00036 0.00000 -0.04522 -0.04503 2.54893 D82 -2.66123 0.00042 0.00000 -0.04422 -0.04430 -2.70553 D83 2.99267 0.00006 0.00000 0.01303 0.01291 3.00558 D84 0.95695 -0.00032 0.00000 -0.03995 -0.03982 0.91713 D85 -2.67525 -0.00066 0.00000 -0.02212 -0.02192 -2.69718 D86 -2.21614 0.00005 0.00000 0.04127 0.04083 -2.17531 D87 -2.23183 -0.00075 0.00000 -0.03971 -0.03959 -2.27142 D88 -1.77272 -0.00005 0.00000 0.02368 0.02316 -1.74956 D89 -3.02562 -0.00070 0.00000 -0.05311 -0.05297 -3.07859 D90 -2.56650 0.00000 0.00000 0.01028 0.00978 -2.55672 D91 2.80294 -0.00035 0.00000 -0.05627 -0.05615 2.74679 D92 -3.02113 0.00035 0.00000 0.00712 0.00660 -3.01453 D93 -0.84932 0.00028 0.00000 -0.03749 -0.03753 -0.88685 D94 -3.07279 -0.00028 0.00000 -0.05011 -0.05008 -3.12287 D95 -1.63850 -0.00035 0.00000 -0.04238 -0.04246 -1.68095 D96 1.75801 -0.00031 0.00000 -0.04269 -0.04262 1.71539 D97 -3.09088 -0.00039 0.00000 -0.03497 -0.03500 -3.12588 D98 -0.32744 0.00001 0.00000 -0.06063 -0.05997 -0.38740 D99 0.04343 -0.00006 0.00000 -0.07083 -0.07061 -0.02718 D100 1.71905 -0.00016 0.00000 -0.08116 -0.08070 1.63835 D101 -1.09632 0.00022 0.00000 -0.05764 -0.05694 -1.15326 D102 -2.32279 0.00053 0.00000 -0.01163 -0.01133 -2.33412 D103 -1.95192 0.00046 0.00000 -0.02182 -0.02197 -1.97389 D104 -0.27630 0.00036 0.00000 -0.03215 -0.03207 -0.30837 D105 -3.09167 0.00074 0.00000 -0.00864 -0.00830 -3.09997 D106 1.42055 -0.00027 0.00000 -0.02244 -0.02224 1.39831 D107 1.79141 -0.00033 0.00000 -0.03264 -0.03288 1.75853 D108 -2.81615 -0.00043 0.00000 -0.04297 -0.04298 -2.85913 D109 0.65166 -0.00005 0.00000 -0.01946 -0.01921 0.63245 D110 -0.38109 -0.00043 0.00000 -0.04480 -0.04399 -0.42508 D111 0.49774 -0.00056 0.00000 -0.06128 -0.06096 0.43678 D112 0.15483 -0.00038 0.00000 -0.07025 -0.06994 0.08489 D113 -1.58578 -0.00010 0.00000 -0.01465 -0.01428 -1.60005 D114 1.23064 -0.00038 0.00000 -0.03892 -0.03881 1.19183 D115 -2.23395 0.00018 0.00000 -0.00611 -0.00557 -2.23952 D116 -1.35512 0.00005 0.00000 -0.02259 -0.02254 -1.37766 D117 -1.69803 0.00023 0.00000 -0.03156 -0.03152 -1.72955 D118 2.84455 0.00051 0.00000 0.02405 0.02414 2.86869 D119 -0.62222 0.00023 0.00000 -0.00023 -0.00039 -0.62261 D120 1.53179 -0.00036 0.00000 -0.03652 -0.03634 1.49546 D121 2.41063 -0.00049 0.00000 -0.05300 -0.05331 2.35731 D122 2.06771 -0.00031 0.00000 -0.06197 -0.06228 2.00543 D123 0.32711 -0.00003 0.00000 -0.00637 -0.00663 0.32048 D124 -3.13966 -0.00031 0.00000 -0.03064 -0.03116 3.11237 Item Value Threshold Converged? Maximum Force 0.003937 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.085194 0.001800 NO RMS Displacement 0.017784 0.001200 NO Predicted change in Energy=-6.193991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.430840 -0.038216 1.438203 2 6 0 1.479170 -0.784740 0.892552 3 1 0 1.982903 -0.294300 1.706593 4 1 0 2.000154 -1.647517 0.520240 5 6 0 -0.586639 -1.363280 -0.212705 6 1 0 -0.189646 -2.263401 -0.644347 7 1 0 -1.660367 -1.303696 -0.245360 8 6 0 0.089211 -0.771730 0.848457 9 1 0 1.824266 -0.865036 -2.280220 10 6 0 -0.100645 -0.147833 -1.750355 11 1 0 -0.584287 -0.652440 -2.568608 12 1 0 -0.638614 0.709958 -1.391269 13 6 0 1.944715 0.455793 -0.625605 14 1 0 1.525606 1.345331 -0.193274 15 1 0 3.019698 0.422532 -0.590495 16 6 0 1.286598 -0.142345 -1.691961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.122068 0.000000 3 H 2.442083 1.075612 0.000000 4 H 3.056508 1.074442 1.799702 0.000000 5 C 2.122632 2.413269 3.380676 2.703608 0.000000 6 H 3.057227 2.708033 3.758224 2.555543 1.074307 7 H 2.438762 3.379475 4.254694 3.755498 1.075876 8 C 1.075312 1.390719 2.133169 2.127541 1.390241 9 H 4.426715 3.192495 4.030580 2.913037 3.214861 10 C 3.207483 3.144268 4.038950 3.437733 2.019373 11 H 4.056520 4.031748 4.999607 4.148553 2.460809 12 H 2.934084 3.454703 4.180626 4.021772 2.385379 13 C 3.185375 2.015057 2.450152 2.395819 3.144403 14 H 2.898896 2.391313 2.550883 3.113107 3.434899 15 H 4.029159 2.455639 2.620191 2.560919 4.041969 16 C 3.571885 2.670106 3.472477 2.769213 2.681025 6 7 8 9 10 6 H 0.000000 7 H 1.800901 0.000000 8 C 2.128687 2.130832 0.000000 9 H 2.947431 4.059033 3.578790 0.000000 10 C 2.388891 2.456372 2.679387 2.121419 0.000000 11 H 2.540417 2.641887 3.484848 2.435055 1.076139 12 H 3.098440 2.532171 2.782355 3.055588 1.074318 13 C 3.456858 4.029517 2.668814 2.120577 2.411001 14 H 4.021007 4.143728 2.762314 3.054547 2.701617 15 H 4.185334 5.000199 3.476291 2.437633 3.377444 16 C 2.788489 3.482240 2.878122 1.075833 1.388482 11 12 13 14 15 11 H 0.000000 12 H 1.801446 0.000000 13 C 3.376284 2.706369 0.000000 14 H 3.752992 2.553965 1.074170 0.000000 15 H 4.249376 3.755942 1.076070 1.800459 0.000000 16 C 2.128125 2.126799 1.388526 2.125175 2.129777 16 16 C 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 1 0 -1.802716 0.015679 -1.280270 2 6 0 -0.970266 1.206829 0.266131 3 1 0 -1.291214 2.133149 -0.176434 4 1 0 -0.815154 1.267043 1.327611 5 6 0 -0.981328 -1.206351 0.248628 6 1 0 -0.833870 -1.288368 1.309602 7 1 0 -1.304081 -2.121338 -0.216277 8 6 0 -1.411987 0.005850 -0.278507 9 1 0 1.812066 0.009773 1.274943 10 6 0 0.976186 -1.208553 -0.247360 11 1 0 1.302088 -2.123178 0.216672 12 1 0 0.824406 -1.290583 -1.307734 13 6 0 0.973531 1.202382 -0.264988 14 1 0 0.813580 1.263298 -1.325434 15 1 0 1.305089 2.126007 0.176500 16 6 0 1.412164 0.001263 0.276232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5919279 4.0396643 2.4740043 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8279041339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619287122 A.U. after 13 cycles Convg = 0.5126D-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 1 -0.000218849 0.000276953 0.000093180 2 6 -0.000530895 0.000212506 -0.000442387 3 1 -0.000302468 0.000228475 0.000448723 4 1 0.000018846 0.000206174 -0.000249052 5 6 0.000762017 -0.000213141 0.001180280 6 1 0.000145264 0.000060815 0.000119664 7 1 -0.000084444 0.000038994 0.000051126 8 6 0.000165056 -0.001090892 -0.000870900 9 1 -0.000103151 -0.000198720 0.000135806 10 6 -0.000374549 0.000954921 -0.000635992 11 1 -0.000207728 -0.000090298 0.000258781 12 1 0.000081982 0.000022030 -0.000087175 13 6 0.000844253 0.000359376 0.000904248 14 1 0.000038859 0.000047903 0.000241455 15 1 0.000005770 -0.000233779 0.000058553 16 6 -0.000239965 -0.000581317 -0.001206311 ------------------------------------------------------------------- Cartesian Forces: Max 0.001206311 RMS 0.000466369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000751946 RMS 0.000108967 Search for a saddle point. Step number 23 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 15 16 17 18 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03220 0.00121 0.00263 0.00545 0.00675 Eigenvalues --- 0.00792 0.00849 0.00881 0.00901 0.00983 Eigenvalues --- 0.01060 0.01157 0.01231 0.01426 0.01446 Eigenvalues --- 0.01565 0.01718 0.01742 0.02044 0.02695 Eigenvalues --- 0.03270 0.04070 0.04210 0.04556 0.05102 Eigenvalues --- 0.05411 0.05687 0.05838 0.13671 0.18050 Eigenvalues --- 0.18318 0.19441 0.20769 0.22703 0.23516 Eigenvalues --- 0.24098 0.25027 0.27228 0.29462 0.29858 Eigenvalues --- 0.30462 0.30834 Eigenvectors required to have negative eigenvalues: R19 R9 R23 R10 R21 1 0.28919 -0.27771 0.18912 -0.18762 0.18188 R20 R7 R13 D45 R35 1 0.15645 0.14946 -0.14651 0.14495 -0.14355 RFO step: Lambda0=8.989869422D-06 Lambda=-8.11141537D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00741675 RMS(Int)= 0.00008608 Iteration 2 RMS(Cart)= 0.00004139 RMS(Int)= 0.00005446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03205 0.00021 0.00000 0.00119 0.00125 2.03329 R2 6.06126 0.00000 0.00000 -0.01606 -0.01612 6.04515 R3 6.01949 -0.00002 0.00000 0.02925 0.02924 6.04872 R4 6.74988 0.00017 0.00000 0.00410 0.00413 6.75402 R5 2.03261 0.00028 0.00000 0.00089 0.00091 2.03352 R6 2.03040 0.00001 0.00000 -0.00056 -0.00050 2.02990 R7 2.62808 -0.00039 0.00000 -0.00378 -0.00372 2.62436 R8 6.03294 0.00005 0.00000 0.01513 0.01509 6.04803 R9 3.80791 -0.00012 0.00000 0.01362 0.01360 3.82151 R10 4.51893 -0.00006 0.00000 0.00221 0.00223 4.52116 R11 4.64048 -0.00001 0.00000 0.00704 0.00712 4.64761 R12 5.04577 0.00010 0.00000 0.01458 0.01448 5.06025 R13 4.63012 -0.00004 0.00000 0.01531 0.01536 4.64547 R14 5.23305 -0.00013 0.00000 0.01478 0.01474 5.24779 R15 2.03015 -0.00004 0.00000 -0.00037 -0.00034 2.02981 R16 2.03311 0.00008 0.00000 -0.00012 -0.00014 2.03297 R17 2.62717 -0.00068 0.00000 -0.00069 -0.00058 2.62659 R18 6.07521 0.00002 0.00000 -0.03174 -0.03180 6.04341 R19 3.81606 0.00019 0.00000 0.00032 0.00033 3.81639 R20 4.65025 0.00011 0.00000 -0.01014 -0.01009 4.64017 R21 4.50771 0.00014 0.00000 0.01537 0.01536 4.52307 R22 5.06640 0.00000 0.00000 -0.00959 -0.00965 5.05676 R23 4.51435 0.00010 0.00000 0.00709 0.00711 4.52146 R24 5.26948 -0.00013 0.00000 -0.02278 -0.02282 5.24666 R25 4.64187 0.00006 0.00000 -0.00263 -0.00254 4.63933 R26 6.76293 -0.00012 0.00000 -0.00961 -0.00958 6.75335 R27 5.06331 -0.00002 0.00000 -0.00530 -0.00538 5.05793 R28 5.25789 0.00006 0.00000 -0.00800 -0.00804 5.24985 R29 5.04333 -0.00001 0.00000 0.01688 0.01682 5.06015 R30 5.22002 0.00011 0.00000 0.02791 0.02787 5.24788 R31 5.43886 0.00002 0.00000 0.00183 0.00184 5.44070 R32 2.03303 -0.00002 0.00000 0.00060 0.00070 2.03373 R33 2.03361 -0.00010 0.00000 -0.00038 -0.00037 2.03324 R34 2.03017 -0.00016 0.00000 -0.00036 -0.00032 2.02985 R35 2.62385 0.00024 0.00000 0.00165 0.00170 2.62555 R36 2.02989 0.00004 0.00000 0.00041 0.00046 2.03035 R37 2.03348 -0.00003 0.00000 0.00004 0.00003 2.03351 R38 2.62393 0.00075 0.00000 0.00091 0.00103 2.62497 A1 0.77338 0.00013 0.00000 -0.00039 -0.00041 0.77297 A2 1.98374 0.00004 0.00000 0.00319 0.00317 1.98691 A3 2.08036 -0.00004 0.00000 -0.00280 -0.00282 2.07754 A4 2.36454 0.00013 0.00000 0.00826 0.00817 2.37271 A5 1.49914 -0.00006 0.00000 -0.00730 -0.00722 1.49192 A6 1.50986 -0.00002 0.00000 0.01019 0.01030 1.52016 A7 2.28714 0.00012 0.00000 -0.00036 -0.00043 2.28672 A8 2.07276 -0.00004 0.00000 0.00236 0.00240 2.07516 A9 1.14067 -0.00011 0.00000 0.00102 0.00111 1.14177 A10 1.69235 -0.00007 0.00000 -0.01063 -0.01062 1.68174 A11 2.15138 -0.00005 0.00000 -0.01173 -0.01185 2.13954 A12 1.45183 -0.00008 0.00000 -0.01798 -0.01796 1.43388 A13 2.21837 0.00017 0.00000 0.00335 0.00315 2.22152 A14 0.71018 0.00015 0.00000 -0.00215 -0.00208 0.70810 A15 1.12524 0.00013 0.00000 -0.00157 -0.00151 1.12373 A16 0.85575 0.00015 0.00000 -0.00291 -0.00289 0.85285 A17 0.76073 0.00002 0.00000 0.00000 0.00000 0.76073 A18 0.86002 0.00015 0.00000 -0.00082 -0.00077 0.85925 A19 0.85315 0.00015 0.00000 -0.00237 -0.00235 0.85080 A20 1.98559 -0.00001 0.00000 0.00043 0.00042 1.98601 A21 2.07550 0.00002 0.00000 -0.00168 -0.00164 2.07386 A22 1.15309 -0.00005 0.00000 -0.01055 -0.01053 1.14256 A23 1.42732 -0.00002 0.00000 0.00987 0.00994 1.43726 A24 2.13857 -0.00008 0.00000 0.00353 0.00341 2.14199 A25 2.07690 -0.00002 0.00000 0.00148 0.00148 2.07837 A26 2.37507 0.00000 0.00000 -0.00334 -0.00346 2.37161 A27 1.52668 -0.00007 0.00000 -0.00907 -0.00902 1.51766 A28 1.48582 -0.00004 0.00000 0.00681 0.00688 1.49270 A29 2.28543 -0.00002 0.00000 0.00119 0.00113 2.28656 A30 2.22355 0.00011 0.00000 -0.00060 -0.00077 2.22278 A31 0.70214 0.00009 0.00000 0.00676 0.00680 0.70894 A32 0.84840 0.00008 0.00000 0.00586 0.00592 0.85432 A33 1.11953 0.00002 0.00000 0.00443 0.00445 1.12398 A34 0.76113 -0.00006 0.00000 -0.00033 -0.00035 0.76078 A35 0.84938 0.00003 0.00000 0.00274 0.00276 0.85214 A36 0.85901 0.00001 0.00000 0.00017 0.00018 0.85919 A37 2.06276 -0.00009 0.00000 0.00028 0.00031 2.06307 A38 2.06436 -0.00004 0.00000 -0.00168 -0.00167 2.06269 A39 2.39164 0.00002 0.00000 0.00309 0.00302 2.39465 A40 1.52249 -0.00004 0.00000 -0.00765 -0.00760 1.51489 A41 1.50627 -0.00009 0.00000 0.00927 0.00931 1.51558 A42 2.10145 0.00012 0.00000 0.00168 0.00163 2.10307 A43 1.67473 0.00009 0.00000 0.00555 0.00546 1.68019 A44 1.86706 0.00002 0.00000 -0.00036 -0.00049 1.86657 A45 1.68314 0.00017 0.00000 -0.00450 -0.00455 1.67860 A46 1.86611 0.00014 0.00000 0.00007 -0.00001 1.86610 A47 0.63087 0.00008 0.00000 0.00120 0.00123 0.63210 A48 0.97275 0.00004 0.00000 0.00189 0.00193 0.97468 A49 0.63015 0.00014 0.00000 0.00189 0.00190 0.63205 A50 0.97422 0.00013 0.00000 0.00084 0.00086 0.97509 A51 0.93533 0.00016 0.00000 -0.00061 -0.00058 0.93475 A52 1.03864 0.00012 0.00000 -0.00088 -0.00085 1.03779 A53 1.03831 0.00009 0.00000 -0.00127 -0.00124 1.03707 A54 0.95735 0.00008 0.00000 -0.00103 -0.00101 0.95634 A55 0.76966 0.00002 0.00000 0.00044 0.00046 0.77012 A56 0.77159 0.00013 0.00000 -0.00106 -0.00103 0.77056 A57 0.77230 -0.00014 0.00000 0.00088 0.00087 0.77317 A58 0.70569 -0.00012 0.00000 0.00296 0.00301 0.70871 A59 1.12207 -0.00010 0.00000 0.00172 0.00177 1.12384 A60 0.85216 -0.00014 0.00000 0.00248 0.00251 0.85467 A61 2.38275 -0.00015 0.00000 -0.01035 -0.01042 2.37233 A62 1.14712 0.00002 0.00000 -0.00330 -0.00324 1.14388 A63 0.76116 -0.00001 0.00000 -0.00030 -0.00031 0.76084 A64 0.85975 -0.00015 0.00000 -0.00052 -0.00047 0.85928 A65 1.49074 0.00000 0.00000 0.00189 0.00197 1.49271 A66 2.13376 0.00002 0.00000 0.00949 0.00938 2.14314 A67 0.85152 -0.00013 0.00000 0.00102 0.00104 0.85256 A68 1.53063 -0.00001 0.00000 -0.01267 -0.01262 1.51801 A69 1.42323 0.00004 0.00000 0.01508 0.01512 1.43835 A70 2.22748 -0.00014 0.00000 -0.00470 -0.00487 2.22262 A71 2.29182 -0.00017 0.00000 -0.00477 -0.00481 2.28701 A72 1.98613 0.00004 0.00000 0.00021 0.00020 1.98633 A73 2.07471 0.00001 0.00000 0.00245 0.00244 2.07715 A74 2.07498 0.00002 0.00000 -0.00081 -0.00079 2.07420 A75 0.71376 -0.00008 0.00000 -0.00601 -0.00595 0.70781 A76 0.85983 -0.00007 0.00000 -0.00657 -0.00652 0.85332 A77 1.13370 0.00002 0.00000 0.00826 0.00829 1.14199 A78 2.37328 -0.00002 0.00000 0.00110 0.00095 2.37422 A79 0.85567 -0.00003 0.00000 -0.00442 -0.00439 0.85128 A80 1.44698 -0.00002 0.00000 -0.01322 -0.01314 1.43384 A81 1.51468 0.00005 0.00000 0.00639 0.00652 1.52119 A82 2.22247 -0.00009 0.00000 -0.00054 -0.00074 2.22173 A83 2.29470 -0.00004 0.00000 -0.00679 -0.00686 2.28784 A84 1.98476 0.00005 0.00000 0.00288 0.00289 1.98765 A85 2.07247 -0.00003 0.00000 0.00309 0.00313 2.07560 A86 2.07742 0.00002 0.00000 -0.00145 -0.00152 2.07590 A87 0.63250 -0.00008 0.00000 -0.00067 -0.00065 0.63185 A88 0.97602 -0.00006 0.00000 -0.00136 -0.00132 0.97470 A89 0.63311 -0.00012 0.00000 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0.00000 -0.01777 -0.01769 2.06500 D56 2.68854 -0.00003 0.00000 -0.01905 -0.01901 2.66953 D57 1.81927 0.00006 0.00000 -0.01595 -0.01591 1.80336 D58 -1.88663 -0.00010 0.00000 -0.01997 -0.01990 -1.90652 D59 1.73591 -0.00005 0.00000 0.00570 0.00570 1.74161 D60 2.54625 0.00000 0.00000 0.00526 0.00528 2.55153 D61 3.00672 0.00004 0.00000 0.00352 0.00356 3.01027 D62 2.13948 0.00002 0.00000 0.01806 0.01811 2.15760 D63 2.30778 -0.00015 0.00000 -0.01922 -0.01927 2.28852 D64 3.11813 -0.00010 0.00000 -0.01966 -0.01969 3.09844 D65 -2.70459 -0.00006 0.00000 -0.02139 -0.02142 -2.72601 D66 2.71136 -0.00008 0.00000 -0.00686 -0.00686 2.70450 D67 1.27770 -0.00004 0.00000 -0.01736 -0.01737 1.26034 D68 2.08804 0.00000 0.00000 -0.01779 -0.01779 2.07026 D69 2.54851 0.00004 0.00000 -0.01953 -0.01951 2.52900 D70 1.68128 0.00003 0.00000 -0.00500 -0.00496 1.67632 D71 2.01436 -0.00005 0.00000 0.01648 0.01650 2.03086 D72 1.67980 0.00003 0.00000 -0.00384 -0.00378 1.67602 D73 2.70853 0.00016 0.00000 -0.00449 -0.00448 2.70405 D74 2.13645 0.00010 0.00000 0.01959 0.01962 2.15607 D75 1.28200 -0.00010 0.00000 -0.02248 -0.02245 1.25955 D76 2.31073 0.00003 0.00000 -0.02314 -0.02316 2.28757 D77 1.73865 -0.00003 0.00000 0.00095 0.00094 1.73959 D78 2.08813 -0.00002 0.00000 -0.01817 -0.01815 2.06999 D79 3.11687 0.00011 0.00000 -0.01882 -0.01885 3.09801 D80 2.54478 0.00005 0.00000 0.00526 0.00525 2.55003 D81 2.54893 -0.00005 0.00000 -0.02018 -0.02015 2.52878 D82 -2.70553 0.00008 0.00000 -0.02083 -0.02085 -2.72638 D83 3.00558 0.00002 0.00000 0.00325 0.00325 3.00882 D84 0.91713 -0.00005 0.00000 -0.01605 -0.01604 0.90109 D85 -2.69718 -0.00014 0.00000 -0.00821 -0.00821 -2.70539 D86 -2.17531 0.00005 0.00000 0.02216 0.02210 -2.15321 D87 -2.27142 -0.00015 0.00000 -0.01834 -0.01832 -2.28974 D88 -1.74956 0.00004 0.00000 0.01204 0.01199 -1.73757 D89 -3.07859 -0.00015 0.00000 -0.02168 -0.02167 -3.10026 D90 -2.55672 0.00004 0.00000 0.00870 0.00864 -2.54808 D91 2.74679 -0.00009 0.00000 -0.02279 -0.02279 2.72400 D92 -3.01453 0.00010 0.00000 0.00758 0.00752 -3.00701 D93 -0.88685 0.00005 0.00000 -0.01766 -0.01769 -0.90454 D94 -3.12287 -0.00008 0.00000 -0.01972 -0.01973 3.14059 D95 -1.68095 -0.00008 0.00000 -0.01799 -0.01801 -1.69896 D96 1.71539 -0.00008 0.00000 -0.01852 -0.01852 1.69686 D97 -3.12588 -0.00008 0.00000 -0.01680 -0.01681 3.14050 D98 -0.38740 -0.00002 0.00000 -0.02639 -0.02630 -0.41370 D99 -0.02718 -0.00005 0.00000 -0.03120 -0.03116 -0.05834 D100 1.63835 -0.00006 0.00000 -0.02876 -0.02871 1.60964 D101 -1.15326 0.00003 0.00000 -0.02415 -0.02405 -1.17732 D102 -2.33412 0.00011 0.00000 -0.00512 -0.00507 -2.33919 D103 -1.97389 0.00008 0.00000 -0.00993 -0.00994 -1.98383 D104 -0.30837 0.00008 0.00000 -0.00749 -0.00748 -0.31585 D105 -3.09997 0.00016 0.00000 -0.00288 -0.00283 -3.10280 D106 1.39831 -0.00004 0.00000 -0.00855 -0.00852 1.38979 D107 1.75853 -0.00007 0.00000 -0.01336 -0.01339 1.74515 D108 -2.85913 -0.00008 0.00000 -0.01093 -0.01093 -2.87006 D109 0.63245 0.00000 0.00000 -0.00632 -0.00628 0.62617 D110 -0.42508 -0.00007 0.00000 -0.01682 -0.01670 -0.44178 D111 0.43678 -0.00012 0.00000 -0.02629 -0.02626 0.41052 D112 0.08489 -0.00009 0.00000 -0.03047 -0.03043 0.05446 D113 -1.60005 -0.00002 0.00000 -0.01274 -0.01270 -1.61275 D114 1.19183 -0.00008 0.00000 -0.01763 -0.01763 1.17420 D115 -2.23952 0.00005 0.00000 0.00012 0.00021 -2.23930 D116 -1.37766 0.00001 0.00000 -0.00934 -0.00934 -1.38700 D117 -1.72955 0.00004 0.00000 -0.01352 -0.01351 -1.74306 D118 2.86869 0.00010 0.00000 0.00421 0.00422 2.87291 D119 -0.62261 0.00005 0.00000 -0.00069 -0.00072 -0.62333 D120 1.49546 -0.00004 0.00000 -0.00899 -0.00893 1.48653 D121 2.35731 -0.00009 0.00000 -0.01846 -0.01849 2.33883 D122 2.00543 -0.00006 0.00000 -0.02264 -0.02266 1.98277 D123 0.32048 0.00001 0.00000 -0.00491 -0.00492 0.31556 D124 3.11237 -0.00005 0.00000 -0.00980 -0.00986 3.10250 Item Value Threshold Converged? Maximum Force 0.000752 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.037420 0.001800 NO RMS Displacement 0.007420 0.001200 NO Predicted change in Energy=-3.773073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.442380 -0.044727 1.433747 2 6 0 1.474497 -0.778803 0.899412 3 1 0 1.967586 -0.278620 1.714680 4 1 0 2.005494 -1.637131 0.531753 5 6 0 -0.580396 -1.370053 -0.217541 6 1 0 -0.171677 -2.264328 -0.649947 7 1 0 -1.654514 -1.322131 -0.253932 8 6 0 0.086755 -0.774851 0.846677 9 1 0 1.811212 -0.873956 -2.281883 10 6 0 -0.105340 -0.138533 -1.746019 11 1 0 -0.598941 -0.637938 -2.561256 12 1 0 -0.634724 0.721477 -1.380050 13 6 0 1.951279 0.452456 -0.632318 14 1 0 1.543634 1.346344 -0.197400 15 1 0 3.025712 0.402730 -0.599386 16 6 0 1.283084 -0.142856 -1.694693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.121037 0.000000 3 H 2.437533 1.076095 0.000000 4 H 3.056375 1.074178 1.801750 0.000000 5 C 2.121860 2.412415 3.378892 2.705475 0.000000 6 H 3.056418 2.705030 3.756453 2.555360 1.074129 7 H 2.439116 3.378775 4.252523 3.756618 1.075802 8 C 1.075972 1.388750 2.130070 2.127031 1.389934 9 H 4.424048 3.200480 4.043686 2.921769 3.198032 10 C 3.198955 3.147084 4.036470 3.448139 2.019546 11 H 4.041839 4.036733 4.999980 4.165114 2.455471 12 H 2.922587 3.449000 4.165280 4.023527 2.393507 13 C 3.200846 2.022255 2.458279 2.392567 3.146897 14 H 2.922323 2.392494 2.544857 3.105818 3.448293 15 H 4.044936 2.459407 2.634154 2.545851 4.036407 16 C 3.574073 2.677770 3.480058 2.777013 2.675921 6 7 8 9 10 6 H 0.000000 7 H 1.800936 0.000000 8 C 2.127255 2.131402 0.000000 9 H 2.920308 4.040384 3.573719 0.000000 10 C 2.392652 2.455029 2.676542 2.121596 0.000000 11 H 2.545742 2.627946 3.478927 2.437743 1.075945 12 H 3.108455 2.546457 2.778100 3.056355 1.074150 13 C 3.447922 4.036592 2.677715 2.121333 2.412319 14 H 4.022940 4.165585 2.777060 3.057188 2.705956 15 H 4.164019 4.999900 3.480699 2.436336 3.378050 16 C 2.776413 3.477925 2.879095 1.076205 1.389379 11 12 13 14 15 11 H 0.000000 12 H 1.801260 0.000000 13 C 3.378370 2.705344 0.000000 14 H 3.757102 2.556240 1.074413 0.000000 15 H 4.250887 3.756305 1.076087 1.802375 0.000000 16 C 2.130271 2.126983 1.389073 2.127790 2.129346 16 16 C 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 1 0 -1.804414 -0.004698 -1.279956 2 6 0 -0.981055 1.203872 0.256351 3 1 0 -1.306125 2.122781 -0.199627 4 1 0 -0.826212 1.276412 1.316832 5 6 0 -0.973494 -1.208531 0.257135 6 1 0 -0.819966 -1.278939 1.317901 7 1 0 -1.293504 -2.129723 -0.197123 8 6 0 -1.412654 -0.003186 -0.277839 9 1 0 1.803433 0.003471 1.280432 10 6 0 0.979420 -1.203786 -0.257327 11 1 0 1.304596 -2.122926 0.197756 12 1 0 0.827237 -1.275314 -1.318233 13 6 0 0.975116 1.208529 -0.256377 14 1 0 0.819668 1.280914 -1.317018 15 1 0 1.297461 2.127954 0.200478 16 6 0 1.412305 0.003114 0.277817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903544 4.0329414 2.4714304 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7479362463 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321931 A.U. after 11 cycles Convg = 0.5057D-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 1 0.000048596 -0.000046696 -0.000061113 2 6 -0.000010193 -0.000170188 0.000263427 3 1 -0.000044713 -0.000053247 -0.000069729 4 1 0.000020750 -0.000015994 0.000002466 5 6 0.000318414 0.000441418 -0.000219984 6 1 0.000046141 -0.000081570 -0.000082792 7 1 -0.000134156 0.000003892 0.000212587 8 6 -0.000274449 0.000022611 -0.000059608 9 1 -0.000111553 0.000194692 0.000135171 10 6 -0.000264250 -0.000388271 0.000241221 11 1 0.000019842 0.000036518 -0.000094483 12 1 -0.000087248 0.000020896 0.000100735 13 6 0.000015025 0.000112722 -0.000533846 14 1 0.000093393 -0.000115134 -0.000117227 15 1 -0.000081743 0.000052740 0.000187568 16 6 0.000446145 -0.000014388 0.000095608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533846 RMS 0.000181597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000158021 RMS 0.000034441 Search for a saddle point. Step number 24 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 15 16 17 18 19 20 21 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03382 0.00160 0.00438 0.00522 0.00653 Eigenvalues --- 0.00798 0.00848 0.00871 0.00900 0.00960 Eigenvalues --- 0.01052 0.01127 0.01203 0.01433 0.01447 Eigenvalues --- 0.01571 0.01726 0.01778 0.02091 0.02606 Eigenvalues --- 0.03342 0.04049 0.04199 0.04558 0.05115 Eigenvalues --- 0.05466 0.05699 0.05839 0.13669 0.18073 Eigenvalues --- 0.18318 0.19470 0.20916 0.22787 0.23535 Eigenvalues --- 0.24124 0.25034 0.27244 0.29503 0.29880 Eigenvalues --- 0.30462 0.30846 Eigenvectors required to have negative eigenvalues: R9 R19 R21 R10 R23 1 -0.28700 0.28652 0.17724 -0.17381 0.17270 R20 R13 R11 R7 R25 1 0.15606 -0.15267 -0.15184 0.14850 0.14612 RFO step: Lambda0=2.503193212D-06 Lambda=-3.56322220D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086812 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03329 -0.00006 0.00000 -0.00028 -0.00027 2.03302 R2 6.04515 -0.00007 0.00000 0.00248 0.00248 6.04762 R3 6.04872 0.00003 0.00000 -0.00186 -0.00186 6.04686 R4 6.75402 0.00000 0.00000 0.00044 0.00044 6.75446 R5 2.03352 -0.00011 0.00000 -0.00022 -0.00022 2.03331 R6 2.02990 0.00002 0.00000 0.00010 0.00010 2.03000 R7 2.62436 0.00001 0.00000 0.00137 0.00137 2.62573 R8 6.04803 -0.00003 0.00000 -0.00298 -0.00298 6.04505 R9 3.82151 0.00010 0.00000 -0.00356 -0.00356 3.81795 R10 4.52116 0.00002 0.00000 -0.00081 -0.00081 4.52035 R11 4.64761 0.00000 0.00000 -0.00410 -0.00410 4.64351 R12 5.06025 0.00000 0.00000 -0.00256 -0.00257 5.05769 R13 4.64547 0.00004 0.00000 -0.00174 -0.00174 4.64373 R14 5.24779 0.00000 0.00000 -0.00264 -0.00264 5.24515 R15 2.02981 0.00010 0.00000 0.00020 0.00020 2.03001 R16 2.03297 0.00010 0.00000 0.00043 0.00043 2.03340 R17 2.62659 -0.00011 0.00000 -0.00176 -0.00176 2.62483 R18 6.04341 -0.00004 0.00000 0.00363 0.00363 6.04703 R19 3.81639 -0.00009 0.00000 0.00207 0.00207 3.81846 R20 4.64017 0.00001 0.00000 0.00305 0.00305 4.64322 R21 4.52307 -0.00005 0.00000 -0.00200 -0.00200 4.52107 R22 5.05676 0.00002 0.00000 0.00215 0.00215 5.05891 R23 4.52146 -0.00004 0.00000 0.00009 0.00009 4.52154 R24 5.24666 0.00002 0.00000 0.00281 0.00281 5.24947 R25 4.63933 0.00001 0.00000 0.00435 0.00435 4.64369 R26 6.75335 -0.00004 0.00000 0.00019 0.00019 6.75354 R27 5.05793 -0.00006 0.00000 0.00065 0.00065 5.05858 R28 5.24985 -0.00004 0.00000 -0.00092 -0.00092 5.24892 R29 5.06015 0.00006 0.00000 -0.00141 -0.00141 5.05874 R30 5.24788 0.00001 0.00000 -0.00074 -0.00074 5.24714 R31 5.44070 0.00003 0.00000 -0.00012 -0.00012 5.44058 R32 2.03373 -0.00013 0.00000 -0.00069 -0.00069 2.03304 R33 2.03324 0.00002 0.00000 0.00014 0.00014 2.03338 R34 2.02985 0.00008 0.00000 0.00039 0.00039 2.03024 R35 2.62555 0.00016 0.00000 -0.00027 -0.00027 2.62527 R36 2.03035 -0.00010 0.00000 -0.00038 -0.00037 2.02997 R37 2.03351 -0.00005 0.00000 -0.00022 -0.00022 2.03329 R38 2.62497 -0.00013 0.00000 0.00057 0.00057 2.62554 A1 0.77297 0.00000 0.00000 0.00002 0.00002 0.77299 A2 1.98691 -0.00001 0.00000 -0.00039 -0.00039 1.98652 A3 2.07754 0.00000 0.00000 -0.00038 -0.00038 2.07716 A4 2.37271 -0.00001 0.00000 0.00069 0.00069 2.37340 A5 1.49192 0.00003 0.00000 0.00163 0.00163 1.49356 A6 1.52016 0.00001 0.00000 -0.00031 -0.00031 1.51985 A7 2.28672 -0.00002 0.00000 0.00143 0.00143 2.28815 A8 2.07516 0.00002 0.00000 -0.00041 -0.00041 2.07474 A9 1.14177 0.00002 0.00000 -0.00019 -0.00019 1.14159 A10 1.68174 -0.00001 0.00000 0.00079 0.00079 1.68253 A11 2.13954 -0.00004 0.00000 0.00084 0.00084 2.14037 A12 1.43388 0.00000 0.00000 0.00150 0.00150 1.43538 A13 2.22152 -0.00002 0.00000 0.00084 0.00084 2.22236 A14 0.70810 -0.00003 0.00000 0.00040 0.00040 0.70850 A15 1.12373 -0.00006 0.00000 0.00022 0.00022 1.12395 A16 0.85285 -0.00002 0.00000 0.00106 0.00106 0.85391 A17 0.76073 -0.00003 0.00000 0.00004 0.00004 0.76076 A18 0.85925 -0.00004 0.00000 0.00019 0.00019 0.85945 A19 0.85080 -0.00003 0.00000 0.00102 0.00102 0.85182 A20 1.98601 -0.00001 0.00000 0.00044 0.00044 1.98645 A21 2.07386 0.00003 0.00000 0.00102 0.00102 2.07488 A22 1.14256 0.00001 0.00000 0.00082 0.00082 1.14338 A23 1.43726 -0.00002 0.00000 -0.00187 -0.00187 1.43540 A24 2.14199 0.00001 0.00000 -0.00087 -0.00087 2.14112 A25 2.07837 -0.00005 0.00000 -0.00158 -0.00158 2.07679 A26 2.37161 0.00004 0.00000 0.00180 0.00180 2.37340 A27 1.51766 0.00003 0.00000 0.00265 0.00265 1.52031 A28 1.49270 -0.00001 0.00000 -0.00029 -0.00029 1.49241 A29 2.28656 0.00005 0.00000 0.00094 0.00094 2.28750 A30 2.22278 0.00005 0.00000 -0.00035 -0.00035 2.22242 A31 0.70894 0.00001 0.00000 -0.00084 -0.00083 0.70810 A32 0.85432 0.00002 0.00000 -0.00093 -0.00093 0.85340 A33 1.12398 0.00003 0.00000 -0.00032 -0.00032 1.12366 A34 0.76078 0.00002 0.00000 0.00005 0.00005 0.76083 A35 0.85214 0.00003 0.00000 -0.00064 -0.00064 0.85151 A36 0.85919 0.00005 0.00000 0.00018 0.00018 0.85937 A37 2.06307 -0.00002 0.00000 -0.00032 -0.00032 2.06275 A38 2.06269 0.00002 0.00000 0.00030 0.00030 2.06298 A39 2.39465 -0.00001 0.00000 0.00035 0.00035 2.39500 A40 1.51489 -0.00001 0.00000 0.00110 0.00111 1.51600 A41 1.51558 0.00003 0.00000 -0.00018 -0.00017 1.51541 A42 2.10307 -0.00001 0.00000 0.00014 0.00014 2.10321 A43 1.68019 0.00002 0.00000 -0.00106 -0.00106 1.67913 A44 1.86657 0.00003 0.00000 -0.00023 -0.00023 1.86634 A45 1.67860 -0.00003 0.00000 0.00109 0.00109 1.67969 A46 1.86610 -0.00004 0.00000 0.00043 0.00043 1.86653 A47 0.63210 0.00001 0.00000 -0.00015 -0.00015 0.63196 A48 0.97468 0.00002 0.00000 0.00012 0.00013 0.97480 A49 0.63205 -0.00003 0.00000 -0.00008 -0.00008 0.63196 A50 0.97509 -0.00005 0.00000 -0.00027 -0.00027 0.97481 A51 0.93475 0.00000 0.00000 0.00015 0.00015 0.93490 A52 1.03779 -0.00001 0.00000 -0.00013 -0.00013 1.03766 A53 1.03707 0.00001 0.00000 0.00066 0.00066 1.03773 A54 0.95634 0.00000 0.00000 0.00037 0.00037 0.95671 A55 0.77012 0.00004 0.00000 0.00033 0.00033 0.77045 A56 0.77056 -0.00004 0.00000 -0.00009 -0.00009 0.77047 A57 0.77317 -0.00001 0.00000 -0.00007 -0.00007 0.77310 A58 0.70871 -0.00002 0.00000 -0.00080 -0.00080 0.70791 A59 1.12384 0.00001 0.00000 -0.00054 -0.00054 1.12331 A60 0.85467 -0.00002 0.00000 -0.00138 -0.00138 0.85329 A61 2.37233 0.00003 0.00000 0.00076 0.00076 2.37309 A62 1.14388 0.00000 0.00000 -0.00055 -0.00055 1.14333 A63 0.76084 0.00004 0.00000 -0.00018 -0.00018 0.76066 A64 0.85928 0.00001 0.00000 -0.00014 -0.00014 0.85914 A65 1.49271 0.00001 0.00000 -0.00049 -0.00048 1.49223 A66 2.14314 0.00002 0.00000 -0.00249 -0.00249 2.14065 A67 0.85256 -0.00001 0.00000 -0.00110 -0.00109 0.85147 A68 1.51801 0.00004 0.00000 0.00208 0.00208 1.52009 A69 1.43835 -0.00003 0.00000 -0.00324 -0.00323 1.43511 A70 2.22262 0.00001 0.00000 -0.00024 -0.00024 2.22237 A71 2.28701 0.00002 0.00000 0.00014 0.00014 2.28716 A72 1.98633 0.00000 0.00000 0.00027 0.00027 1.98660 A73 2.07715 -0.00001 0.00000 -0.00052 -0.00052 2.07663 A74 2.07420 0.00000 0.00000 0.00104 0.00104 2.07523 A75 0.70781 -0.00002 0.00000 0.00037 0.00037 0.70818 A76 0.85332 -0.00003 0.00000 0.00037 0.00037 0.85369 A77 1.14199 0.00000 0.00000 0.00030 0.00030 1.14229 A78 2.37422 -0.00005 0.00000 -0.00114 -0.00114 2.37308 A79 0.85128 -0.00003 0.00000 0.00043 0.00043 0.85171 A80 1.43384 0.00001 0.00000 0.00206 0.00206 1.43590 A81 1.52119 -0.00002 0.00000 -0.00145 -0.00145 1.51974 A82 2.22173 -0.00003 0.00000 0.00013 0.00013 2.22185 A83 2.28784 -0.00004 0.00000 0.00004 0.00003 2.28787 A84 1.98765 -0.00001 0.00000 -0.00114 -0.00114 1.98651 A85 2.07560 0.00001 0.00000 -0.00083 -0.00083 2.07477 A86 2.07590 0.00002 0.00000 0.00132 0.00132 2.07722 A87 0.63185 -0.00001 0.00000 0.00002 0.00002 0.63187 A88 0.97470 -0.00001 0.00000 0.00012 0.00012 0.97482 A89 0.63209 -0.00002 0.00000 -0.00030 -0.00030 0.63179 A90 0.97477 0.00000 0.00000 -0.00030 -0.00030 0.97448 A91 2.39373 0.00001 0.00000 0.00044 0.00044 2.39417 A92 0.93489 -0.00002 0.00000 0.00001 0.00001 0.93490 A93 1.03730 -0.00001 0.00000 0.00029 0.00029 1.03758 A94 1.67897 -0.00004 0.00000 0.00064 0.00064 1.67960 A95 1.03772 -0.00001 0.00000 0.00006 0.00006 1.03778 A96 0.95631 -0.00001 0.00000 0.00034 0.00034 0.95665 A97 0.77028 0.00001 0.00000 0.00036 0.00036 0.77063 A98 1.51501 0.00002 0.00000 -0.00027 -0.00027 1.51474 A99 1.86633 -0.00004 0.00000 0.00024 0.00024 1.86658 A100 1.03827 0.00003 0.00000 0.00019 0.00019 1.03847 A101 1.68036 -0.00001 0.00000 -0.00091 -0.00091 1.67945 A102 0.77044 0.00000 0.00000 -0.00023 -0.00023 0.77021 A103 1.51412 0.00000 0.00000 0.00138 0.00138 1.51551 A104 1.86683 0.00002 0.00000 -0.00030 -0.00030 1.86653 A105 2.06275 -0.00002 0.00000 0.00011 0.00011 2.06286 A106 2.06277 0.00004 0.00000 -0.00009 -0.00009 2.06268 A107 2.10322 -0.00002 0.00000 0.00006 0.00006 2.10328 D1 2.06529 -0.00002 0.00000 0.00137 0.00137 2.06666 D2 1.80321 -0.00002 0.00000 0.00161 0.00161 1.80482 D3 2.66961 0.00003 0.00000 0.00161 0.00161 2.67122 D4 2.70605 0.00000 0.00000 -0.00136 -0.00137 2.70468 D5 -1.83782 -0.00001 0.00000 -0.00173 -0.00173 -1.83954 D6 -2.06663 -0.00001 0.00000 0.00112 0.00112 -2.06551 D7 -2.67100 0.00001 0.00000 0.00129 0.00129 -2.66971 D8 1.84033 -0.00002 0.00000 -0.00121 -0.00121 1.83912 D9 -2.70397 -0.00002 0.00000 -0.00227 -0.00226 -2.70623 D10 0.31408 -0.00002 0.00000 0.00172 0.00172 0.31580 D11 3.10126 -0.00002 0.00000 0.00214 0.00214 3.10340 D12 2.33802 0.00000 0.00000 0.00243 0.00243 2.34045 D13 1.98216 -0.00002 0.00000 0.00279 0.00279 1.98495 D14 2.87202 -0.00001 0.00000 -0.00059 -0.00059 2.87143 D15 -0.62398 -0.00001 0.00000 -0.00017 -0.00017 -0.62415 D16 -1.38722 0.00001 0.00000 0.00012 0.00012 -1.38710 D17 -1.74307 -0.00001 0.00000 0.00048 0.00048 -1.74260 D18 -1.61415 -0.00002 0.00000 0.00185 0.00186 -1.61229 D19 1.17303 -0.00001 0.00000 0.00227 0.00227 1.17531 D20 0.40980 0.00000 0.00000 0.00256 0.00256 0.41236 D21 0.05394 -0.00001 0.00000 0.00292 0.00292 0.05686 D22 -2.70512 0.00003 0.00000 -0.00166 -0.00166 -2.70678 D23 1.84004 0.00002 0.00000 -0.00070 -0.00070 1.83934 D24 -2.06647 0.00001 0.00000 0.00088 0.00088 -2.06560 D25 -1.80461 0.00000 0.00000 0.00103 0.00103 -1.80359 D26 -2.67073 0.00001 0.00000 0.00102 0.00102 -2.66972 D27 2.59077 0.00001 0.00000 -0.00013 -0.00013 2.59064 D28 1.90455 -0.00001 0.00000 0.00122 0.00122 1.90577 D29 -1.73968 -0.00001 0.00000 -0.00083 -0.00083 -1.74051 D30 -2.54995 0.00001 0.00000 -0.00031 -0.00031 -2.55025 D31 -3.00904 -0.00001 0.00000 0.00003 0.00003 -3.00901 D32 -2.15483 -0.00002 0.00000 -0.00153 -0.00153 -2.15637 D33 -1.26166 0.00000 0.00000 0.00097 0.00097 -1.26069 D34 -2.07193 0.00002 0.00000 0.00150 0.00150 -2.07043 D35 -2.53102 -0.00001 0.00000 0.00184 0.00184 -2.52918 D36 -1.67682 -0.00001 0.00000 0.00027 0.00027 -1.67655 D37 -2.29038 0.00001 0.00000 0.00150 0.00150 -2.28888 D38 -3.10064 0.00003 0.00000 0.00203 0.00203 -3.09862 D39 2.72345 0.00001 0.00000 0.00237 0.00237 2.72582 D40 -2.70553 0.00000 0.00000 0.00080 0.00080 -2.70473 D41 -2.87044 0.00001 0.00000 0.00086 0.00086 -2.86958 D42 0.62549 0.00001 0.00000 0.00057 0.00057 0.62605 D43 1.38888 0.00001 0.00000 0.00031 0.00031 1.38919 D44 1.74424 -0.00001 0.00000 0.00072 0.00072 1.74496 D45 -0.31531 -0.00005 0.00000 0.00078 0.00078 -0.31452 D46 -3.10256 -0.00005 0.00000 0.00049 0.00049 -3.10208 D47 -2.33917 -0.00005 0.00000 0.00023 0.00023 -2.33894 D48 -1.98381 -0.00007 0.00000 0.00064 0.00064 -1.98317 D49 1.61103 -0.00002 0.00000 0.00293 0.00293 1.61395 D50 -1.17623 -0.00002 0.00000 0.00263 0.00263 -1.17360 D51 -0.41283 -0.00002 0.00000 0.00237 0.00237 -0.41047 D52 -0.05748 -0.00004 0.00000 0.00279 0.00278 -0.05469 D53 -1.83796 -0.00001 0.00000 -0.00141 -0.00140 -1.83937 D54 2.70744 0.00001 0.00000 -0.00232 -0.00233 2.70511 D55 2.06500 0.00006 0.00000 0.00148 0.00148 2.06648 D56 2.66953 0.00005 0.00000 0.00156 0.00156 2.67109 D57 1.80336 0.00004 0.00000 0.00137 0.00137 1.80473 D58 -1.90652 0.00003 0.00000 0.00184 0.00184 -1.90468 D59 1.74161 -0.00002 0.00000 -0.00215 -0.00215 1.73946 D60 2.55153 -0.00002 0.00000 -0.00221 -0.00221 2.54931 D61 3.01027 -0.00001 0.00000 -0.00196 -0.00196 3.00831 D62 2.15760 -0.00005 0.00000 -0.00307 -0.00307 2.15453 D63 2.28852 0.00000 0.00000 0.00191 0.00191 2.29043 D64 3.09844 0.00000 0.00000 0.00185 0.00185 3.10028 D65 -2.72601 0.00001 0.00000 0.00210 0.00210 -2.72391 D66 2.70450 -0.00002 0.00000 0.00100 0.00100 2.70550 D67 1.26034 0.00001 0.00000 0.00163 0.00163 1.26197 D68 2.07026 0.00001 0.00000 0.00157 0.00157 2.07182 D69 2.52900 0.00002 0.00000 0.00182 0.00182 2.53082 D70 1.67632 -0.00002 0.00000 0.00071 0.00071 1.67704 D71 2.03086 -0.00003 0.00000 -0.00224 -0.00224 2.02862 D72 1.67602 -0.00003 0.00000 0.00115 0.00115 1.67717 D73 2.70405 0.00002 0.00000 0.00149 0.00149 2.70554 D74 2.15607 -0.00002 0.00000 -0.00168 -0.00168 2.15438 D75 1.25955 0.00001 0.00000 0.00220 0.00220 1.26175 D76 2.28757 0.00006 0.00000 0.00254 0.00254 2.29012 D77 1.73959 0.00002 0.00000 -0.00063 -0.00063 1.73896 D78 2.06999 -0.00004 0.00000 0.00184 0.00184 2.07182 D79 3.09801 0.00002 0.00000 0.00218 0.00218 3.10019 D80 2.55003 -0.00002 0.00000 -0.00099 -0.00099 2.54904 D81 2.52878 -0.00006 0.00000 0.00192 0.00192 2.53070 D82 -2.72638 0.00000 0.00000 0.00226 0.00226 -2.72412 D83 3.00882 -0.00004 0.00000 -0.00091 -0.00091 3.00791 D84 0.90109 -0.00002 0.00000 0.00260 0.00260 0.90369 D85 -2.70539 0.00001 0.00000 0.00070 0.00070 -2.70468 D86 -2.15321 -0.00005 0.00000 -0.00295 -0.00296 -2.15616 D87 -2.28974 0.00001 0.00000 0.00125 0.00125 -2.28850 D88 -1.73757 -0.00005 0.00000 -0.00241 -0.00241 -1.73998 D89 -3.10026 0.00000 0.00000 0.00170 0.00170 -3.09856 D90 -2.54808 -0.00005 0.00000 -0.00196 -0.00196 -2.55004 D91 2.72400 -0.00001 0.00000 0.00184 0.00184 2.72584 D92 -3.00701 -0.00007 0.00000 -0.00181 -0.00181 -3.00883 D93 -0.90454 -0.00002 0.00000 0.00213 0.00213 -0.90241 D94 3.14059 0.00001 0.00000 0.00153 0.00153 -3.14107 D95 -1.69896 0.00000 0.00000 0.00199 0.00199 -1.69697 D96 1.69686 0.00001 0.00000 0.00112 0.00112 1.69798 D97 3.14050 0.00000 0.00000 0.00158 0.00158 -3.14111 D98 -0.41370 0.00004 0.00000 0.00304 0.00304 -0.41066 D99 -0.05834 0.00004 0.00000 0.00355 0.00355 -0.05480 D100 1.60964 0.00004 0.00000 0.00341 0.00340 1.61304 D101 -1.17732 0.00003 0.00000 0.00319 0.00319 -1.17412 D102 -2.33919 -0.00002 0.00000 0.00059 0.00059 -2.33859 D103 -1.98383 -0.00002 0.00000 0.00110 0.00110 -1.98273 D104 -0.31585 -0.00002 0.00000 0.00096 0.00096 -0.31489 D105 -3.10280 -0.00003 0.00000 0.00075 0.00075 -3.10206 D106 1.38979 0.00001 0.00000 -0.00092 -0.00092 1.38886 D107 1.74515 0.00001 0.00000 -0.00042 -0.00042 1.74473 D108 -2.87006 0.00001 0.00000 -0.00056 -0.00056 -2.87062 D109 0.62617 -0.00001 0.00000 -0.00077 -0.00077 0.62540 D110 -0.44178 0.00001 0.00000 0.00092 0.00092 -0.44086 D111 0.41052 0.00002 0.00000 0.00194 0.00194 0.41246 D112 0.05446 0.00001 0.00000 0.00250 0.00250 0.05697 D113 -1.61275 -0.00001 0.00000 0.00107 0.00107 -1.61169 D114 1.17420 -0.00001 0.00000 0.00132 0.00132 1.17551 D115 -2.23930 0.00001 0.00000 -0.00142 -0.00142 -2.24073 D116 -1.38700 0.00002 0.00000 -0.00041 -0.00041 -1.38741 D117 -1.74306 0.00001 0.00000 0.00016 0.00016 -1.74290 D118 2.87291 -0.00001 0.00000 -0.00128 -0.00128 2.87163 D119 -0.62333 -0.00001 0.00000 -0.00103 -0.00103 -0.62435 D120 1.48653 -0.00002 0.00000 0.00016 0.00016 1.48669 D121 2.33883 -0.00002 0.00000 0.00117 0.00117 2.34000 D122 1.98277 -0.00002 0.00000 0.00174 0.00174 1.98451 D123 0.31556 -0.00004 0.00000 0.00030 0.00030 0.31586 D124 3.10250 -0.00004 0.00000 0.00055 0.00055 3.10306 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.005813 0.001800 NO RMS Displacement 0.000868 0.001200 YES Predicted change in Energy=-5.299045D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.441680 -0.044827 1.434059 2 6 0 1.475134 -0.778747 0.897969 3 1 0 1.968395 -0.280202 1.713983 4 1 0 2.005464 -1.637405 0.529958 5 6 0 -0.581076 -1.369526 -0.216628 6 1 0 -0.173899 -2.264271 -0.649785 7 1 0 -1.655428 -1.320221 -0.250856 8 6 0 0.086625 -0.774757 0.846267 9 1 0 1.812399 -0.873117 -2.281705 10 6 0 -0.104626 -0.139113 -1.747010 11 1 0 -0.597003 -0.639258 -2.562629 12 1 0 -0.635729 0.719934 -1.380665 13 6 0 1.951042 0.452540 -0.631522 14 1 0 1.542663 1.346472 -0.197874 15 1 0 3.025379 0.404423 -0.596979 16 6 0 1.283620 -0.142846 -1.694739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.121369 0.000000 3 H 2.437667 1.075979 0.000000 4 H 3.056504 1.074232 1.801468 0.000000 5 C 2.121091 2.412332 3.378415 2.705427 0.000000 6 H 3.056148 2.705852 3.756774 2.556243 1.074237 7 H 2.436956 3.378374 4.251391 3.756649 1.076028 8 C 1.075827 1.389477 2.130393 2.127476 1.389000 9 H 4.424233 3.198903 4.042450 2.920079 3.199951 10 C 3.200265 3.146536 4.036805 3.447020 2.020642 11 H 4.043636 4.035957 4.999960 4.163319 2.457085 12 H 2.923215 3.448762 4.166363 4.022863 2.392449 13 C 3.199862 2.020371 2.457358 2.391625 3.147012 14 H 2.921735 2.392067 2.546078 3.106034 3.447792 15 H 4.043196 2.457238 2.631819 2.545442 4.037088 16 C 3.574304 2.676412 3.479536 2.775616 2.677060 6 7 8 9 10 6 H 0.000000 7 H 1.801472 0.000000 8 C 2.127133 2.129780 0.000000 9 H 2.922987 4.043522 3.573819 0.000000 10 C 2.392697 2.457332 2.676884 2.121237 0.000000 11 H 2.545320 2.632161 3.479408 2.436970 1.076018 12 H 3.106920 2.545287 2.777611 3.056634 1.074356 13 C 3.449169 4.036609 2.676970 2.121248 2.412496 14 H 4.023465 4.164355 2.776669 3.056417 2.705614 15 H 4.166544 5.000415 3.479899 2.437566 3.378599 16 C 2.777901 3.479801 2.879032 1.075840 1.389235 11 12 13 14 15 11 H 0.000000 12 H 1.801649 0.000000 13 C 3.378421 2.706307 0.000000 14 H 3.756776 2.556744 1.074215 0.000000 15 H 4.251435 3.757316 1.075969 1.801440 0.000000 16 C 2.129883 2.127659 1.389376 2.127388 2.130329 16 16 C 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 1 0 -1.804937 0.005777 -1.279278 2 6 0 -0.973081 1.209090 0.257035 3 1 0 -1.294463 2.129828 -0.197593 4 1 0 -0.817648 1.280036 1.317593 5 6 0 -0.980970 -1.203229 0.256433 6 1 0 -0.827656 -1.276188 1.317168 7 1 0 -1.307485 -2.121543 -0.199552 8 6 0 -1.412528 0.004214 -0.277572 9 1 0 1.804188 -0.005030 1.279617 10 6 0 0.973476 -1.209151 -0.256500 11 1 0 1.294194 -2.129343 0.199789 12 1 0 0.819341 -1.281434 -1.317282 13 6 0 0.980767 1.203334 -0.257110 14 1 0 0.826293 1.275300 -1.317721 15 1 0 1.307483 2.122071 0.197741 16 6 0 1.412450 -0.004171 0.277633 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905418 4.0335738 2.4715212 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7559948136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322176 A.U. after 10 cycles Convg = 0.8167D-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 1 -0.000001289 0.000027079 -0.000005966 2 6 -0.000087180 0.000009645 -0.000080074 3 1 -0.000003548 0.000015887 0.000001478 4 1 -0.000017742 -0.000039374 0.000052559 5 6 -0.000153646 -0.000105469 -0.000049890 6 1 0.000026243 0.000035020 -0.000049829 7 1 0.000017930 -0.000013840 -0.000020927 8 6 0.000268636 0.000069516 0.000158336 9 1 -0.000007422 -0.000005884 -0.000010428 10 6 0.000000317 0.000008121 -0.000068084 11 1 -0.000024734 0.000033520 0.000012085 12 1 0.000073133 -0.000074109 -0.000010974 13 6 -0.000112158 -0.000058163 0.000044947 14 1 0.000002106 0.000036746 -0.000026334 15 1 0.000012417 -0.000016074 -0.000004917 16 6 0.000006937 0.000077380 0.000058020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268636 RMS 0.000066461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106246 RMS 0.000013864 Search for a saddle point. Step number 25 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 15 16 17 18 19 20 21 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03334 0.00032 0.00403 0.00476 0.00661 Eigenvalues --- 0.00808 0.00812 0.00861 0.00904 0.01041 Eigenvalues --- 0.01050 0.01093 0.01242 0.01390 0.01445 Eigenvalues --- 0.01591 0.01737 0.01782 0.02146 0.02423 Eigenvalues --- 0.03337 0.04022 0.04186 0.04559 0.05112 Eigenvalues --- 0.05498 0.05703 0.05848 0.13771 0.18070 Eigenvalues --- 0.18320 0.19625 0.20966 0.22842 0.23543 Eigenvalues --- 0.24139 0.25049 0.27241 0.29512 0.29882 Eigenvalues --- 0.30461 0.30841 Eigenvectors required to have negative eigenvalues: R19 R9 R21 R23 R10 1 0.28824 -0.28787 0.17962 0.16503 -0.16491 R11 R20 R13 R25 R35 1 -0.15686 0.15512 -0.15414 0.14492 -0.14411 RFO step: Lambda0=9.288200747D-09 Lambda=-2.40239235D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00256068 RMS(Int)= 0.00000996 Iteration 2 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000653 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00001 0.00000 -0.00030 -0.00029 2.03273 R2 6.04762 0.00002 0.00000 0.00186 0.00186 6.04948 R3 6.04686 -0.00002 0.00000 -0.01752 -0.01753 6.02934 R4 6.75446 -0.00001 0.00000 -0.00631 -0.00631 6.74815 R5 2.03331 0.00001 0.00000 0.00010 0.00010 2.03341 R6 2.03000 0.00000 0.00000 -0.00038 -0.00037 2.02964 R7 2.62573 -0.00008 0.00000 -0.00237 -0.00236 2.62337 R8 6.04505 0.00000 0.00000 -0.00071 -0.00071 6.04434 R9 3.81795 0.00000 0.00000 -0.00196 -0.00196 3.81599 R10 4.52035 0.00001 0.00000 0.00236 0.00236 4.52272 R11 4.64351 0.00000 0.00000 -0.00371 -0.00370 4.63980 R12 5.05769 -0.00001 0.00000 -0.00130 -0.00131 5.05638 R13 4.64373 0.00000 0.00000 -0.00291 -0.00291 4.64082 R14 5.24515 0.00002 0.00000 0.00472 0.00471 5.24987 R15 2.03001 0.00000 0.00000 0.00044 0.00044 2.03045 R16 2.03340 -0.00002 0.00000 -0.00008 -0.00008 2.03332 R17 2.62483 0.00011 0.00000 0.00232 0.00233 2.62716 R18 6.04703 -0.00001 0.00000 0.01239 0.01238 6.05941 R19 3.81846 0.00001 0.00000 0.00023 0.00023 3.81869 R20 4.64322 -0.00001 0.00000 0.00433 0.00433 4.64755 R21 4.52107 -0.00002 0.00000 -0.00768 -0.00768 4.51340 R22 5.05891 0.00001 0.00000 0.00383 0.00383 5.06274 R23 4.52154 -0.00001 0.00000 -0.00478 -0.00478 4.51676 R24 5.24947 -0.00001 0.00000 0.00589 0.00589 5.25536 R25 4.64369 0.00000 0.00000 0.00123 0.00124 4.64493 R26 6.75354 0.00000 0.00000 0.00414 0.00414 6.75768 R27 5.05858 0.00004 0.00000 0.00360 0.00359 5.06217 R28 5.24892 0.00001 0.00000 0.00087 0.00086 5.24979 R29 5.05874 -0.00005 0.00000 -0.00868 -0.00869 5.05005 R30 5.24714 -0.00002 0.00000 -0.01137 -0.01137 5.23577 R31 5.44058 -0.00001 0.00000 -0.00070 -0.00070 5.43988 R32 2.03304 0.00001 0.00000 0.00022 0.00024 2.03328 R33 2.03338 0.00000 0.00000 0.00002 0.00002 2.03340 R34 2.03024 -0.00006 0.00000 -0.00096 -0.00096 2.02928 R35 2.62527 -0.00001 0.00000 0.00044 0.00045 2.62573 R36 2.02997 0.00001 0.00000 0.00005 0.00006 2.03003 R37 2.03329 0.00001 0.00000 -0.00012 -0.00012 2.03317 R38 2.62554 -0.00004 0.00000 -0.00055 -0.00053 2.62501 A1 0.77299 -0.00001 0.00000 0.00096 0.00096 0.77395 A2 1.98652 0.00000 0.00000 -0.00057 -0.00057 1.98594 A3 2.07716 -0.00001 0.00000 -0.00037 -0.00038 2.07678 A4 2.37340 -0.00001 0.00000 -0.00277 -0.00278 2.37062 A5 1.49356 -0.00001 0.00000 0.00171 0.00171 1.49527 A6 1.51985 0.00000 0.00000 -0.00311 -0.00311 1.51674 A7 2.28815 -0.00001 0.00000 -0.00061 -0.00062 2.28753 A8 2.07474 0.00000 0.00000 -0.00092 -0.00092 2.07383 A9 1.14159 0.00001 0.00000 0.00320 0.00322 1.14480 A10 1.68253 0.00001 0.00000 0.00714 0.00714 1.68967 A11 2.14037 0.00001 0.00000 0.00724 0.00723 2.14760 A12 1.43538 0.00001 0.00000 0.00898 0.00898 1.44436 A13 2.22236 0.00001 0.00000 -0.00218 -0.00220 2.22016 A14 0.70850 -0.00001 0.00000 0.00014 0.00015 0.70865 A15 1.12395 0.00000 0.00000 -0.00025 -0.00024 1.12370 A16 0.85391 -0.00001 0.00000 0.00047 0.00048 0.85439 A17 0.76076 0.00000 0.00000 0.00003 0.00002 0.76079 A18 0.85945 0.00000 0.00000 -0.00035 -0.00035 0.85910 A19 0.85182 -0.00001 0.00000 0.00041 0.00041 0.85223 A20 1.98645 0.00001 0.00000 0.00038 0.00038 1.98683 A21 2.07488 -0.00001 0.00000 0.00060 0.00060 2.07548 A22 1.14338 -0.00001 0.00000 0.00235 0.00236 1.14574 A23 1.43540 0.00000 0.00000 -0.00440 -0.00440 1.43100 A24 2.14112 -0.00002 0.00000 -0.00262 -0.00263 2.13848 A25 2.07679 0.00002 0.00000 -0.00021 -0.00021 2.07658 A26 2.37340 0.00000 0.00000 0.00154 0.00152 2.37493 A27 1.52031 0.00000 0.00000 0.00279 0.00280 1.52311 A28 1.49241 0.00002 0.00000 -0.00188 -0.00187 1.49055 A29 2.28750 0.00000 0.00000 -0.00010 -0.00011 2.28739 A30 2.22242 -0.00002 0.00000 0.00017 0.00016 2.22258 A31 0.70810 0.00000 0.00000 -0.00234 -0.00234 0.70577 A32 0.85340 0.00000 0.00000 -0.00144 -0.00143 0.85196 A33 1.12366 -0.00002 0.00000 -0.00178 -0.00178 1.12187 A34 0.76083 -0.00001 0.00000 0.00007 0.00007 0.76089 A35 0.85151 0.00000 0.00000 -0.00043 -0.00043 0.85108 A36 0.85937 -0.00002 0.00000 -0.00032 -0.00032 0.85904 A37 2.06275 0.00003 0.00000 -0.00037 -0.00036 2.06239 A38 2.06298 -0.00003 0.00000 -0.00103 -0.00103 2.06196 A39 2.39500 -0.00001 0.00000 -0.00461 -0.00462 2.39038 A40 1.51600 0.00000 0.00000 -0.00065 -0.00064 1.51535 A41 1.51541 0.00000 0.00000 -0.00644 -0.00644 1.50896 A42 2.10321 0.00000 0.00000 0.00059 0.00058 2.10379 A43 1.67913 0.00000 0.00000 -0.00010 -0.00011 1.67902 A44 1.86634 -0.00001 0.00000 0.00173 0.00171 1.86805 A45 1.67969 -0.00001 0.00000 0.00174 0.00173 1.68142 A46 1.86653 -0.00001 0.00000 0.00001 -0.00001 1.86652 A47 0.63196 0.00000 0.00000 -0.00030 -0.00029 0.63166 A48 0.97480 -0.00002 0.00000 -0.00085 -0.00084 0.97396 A49 0.63196 0.00000 0.00000 -0.00064 -0.00064 0.63132 A50 0.97481 0.00000 0.00000 -0.00013 -0.00013 0.97469 A51 0.93490 -0.00001 0.00000 0.00039 0.00039 0.93529 A52 1.03766 0.00000 0.00000 0.00049 0.00049 1.03815 A53 1.03773 -0.00002 0.00000 0.00021 0.00021 1.03794 A54 0.95671 -0.00001 0.00000 0.00010 0.00010 0.95681 A55 0.77045 -0.00002 0.00000 -0.00034 -0.00034 0.77011 A56 0.77047 0.00000 0.00000 0.00053 0.00053 0.77100 A57 0.77310 0.00000 0.00000 -0.00066 -0.00066 0.77244 A58 0.70791 0.00001 0.00000 -0.00021 -0.00021 0.70770 A59 1.12331 0.00001 0.00000 0.00056 0.00056 1.12387 A60 0.85329 0.00001 0.00000 -0.00021 -0.00021 0.85308 A61 2.37309 0.00000 0.00000 0.00415 0.00414 2.37723 A62 1.14333 -0.00001 0.00000 -0.00118 -0.00117 1.14216 A63 0.76066 0.00000 0.00000 0.00044 0.00043 0.76110 A64 0.85914 0.00001 0.00000 0.00062 0.00063 0.85977 A65 1.49223 0.00000 0.00000 -0.00009 -0.00008 1.49214 A66 2.14065 0.00000 0.00000 -0.00392 -0.00393 2.13672 A67 0.85147 0.00002 0.00000 -0.00009 -0.00009 0.85137 A68 1.52009 -0.00001 0.00000 0.00427 0.00427 1.52436 A69 1.43511 0.00001 0.00000 -0.00587 -0.00587 1.42925 A70 2.22237 0.00000 0.00000 0.00136 0.00134 2.22372 A71 2.28716 0.00001 0.00000 0.00235 0.00234 2.28950 A72 1.98660 0.00001 0.00000 0.00020 0.00020 1.98679 A73 2.07663 0.00002 0.00000 0.00088 0.00088 2.07751 A74 2.07523 -0.00002 0.00000 -0.00113 -0.00113 2.07410 A75 0.70818 0.00000 0.00000 0.00282 0.00283 0.71101 A76 0.85369 0.00000 0.00000 0.00194 0.00195 0.85564 A77 1.14229 0.00001 0.00000 -0.00326 -0.00326 1.13903 A78 2.37308 0.00000 0.00000 -0.00174 -0.00176 2.37133 A79 0.85171 -0.00001 0.00000 0.00064 0.00064 0.85234 A80 1.43590 0.00000 0.00000 0.00415 0.00416 1.44005 A81 1.51974 0.00000 0.00000 -0.00346 -0.00345 1.51630 A82 2.22185 0.00001 0.00000 0.00089 0.00087 2.22273 A83 2.28787 -0.00001 0.00000 -0.00013 -0.00014 2.28773 A84 1.98651 0.00000 0.00000 -0.00048 -0.00048 1.98603 A85 2.07477 0.00000 0.00000 -0.00089 -0.00089 2.07388 A86 2.07722 -0.00001 0.00000 0.00045 0.00044 2.07766 A87 0.63187 0.00000 0.00000 0.00025 0.00026 0.63212 A88 0.97482 0.00000 0.00000 -0.00010 -0.00010 0.97473 A89 0.63179 0.00001 0.00000 0.00103 0.00103 0.63282 A90 0.97448 0.00001 0.00000 0.00094 0.00095 0.97542 A91 2.39417 0.00000 0.00000 0.00423 0.00422 2.39839 A92 0.93490 0.00001 0.00000 -0.00009 -0.00009 0.93481 A93 1.03758 0.00001 0.00000 0.00004 0.00004 1.03763 A94 1.67960 0.00000 0.00000 0.00120 0.00119 1.68079 A95 1.03778 0.00000 0.00000 -0.00103 -0.00103 1.03675 A96 0.95665 0.00000 0.00000 -0.00066 -0.00066 0.95599 A97 0.77063 -0.00001 0.00000 -0.00097 -0.00096 0.76967 A98 1.51474 0.00000 0.00000 0.00072 0.00073 1.51547 A99 1.86658 0.00000 0.00000 -0.00176 -0.00177 1.86480 A100 1.03847 0.00000 0.00000 0.00233 0.00233 1.04079 A101 1.67945 0.00001 0.00000 -0.00264 -0.00264 1.67680 A102 0.77021 0.00002 0.00000 0.00029 0.00030 0.77051 A103 1.51551 -0.00001 0.00000 0.00563 0.00563 1.52114 A104 1.86653 0.00001 0.00000 -0.00076 -0.00077 1.86576 A105 2.06286 -0.00001 0.00000 0.00028 0.00029 2.06315 A106 2.06268 0.00001 0.00000 0.00057 0.00057 2.06325 A107 2.10328 0.00001 0.00000 -0.00033 -0.00034 2.10294 D1 2.06666 0.00001 0.00000 0.00549 0.00549 2.07215 D2 1.80482 0.00000 0.00000 0.00517 0.00517 1.80999 D3 2.67122 -0.00001 0.00000 0.00531 0.00531 2.67653 D4 2.70468 0.00001 0.00000 -0.00001 -0.00001 2.70467 D5 -1.83954 0.00001 0.00000 -0.00205 -0.00205 -1.84160 D6 -2.06551 0.00000 0.00000 0.00623 0.00622 -2.05929 D7 -2.66971 0.00000 0.00000 0.00673 0.00672 -2.66299 D8 1.83912 0.00000 0.00000 -0.00135 -0.00136 1.83777 D9 -2.70623 0.00000 0.00000 -0.00471 -0.00471 -2.71094 D10 0.31580 0.00001 0.00000 0.00399 0.00399 0.31979 D11 3.10340 -0.00001 0.00000 0.00126 0.00125 3.10465 D12 2.34045 0.00000 0.00000 0.00276 0.00276 2.34321 D13 1.98495 0.00001 0.00000 0.00407 0.00407 1.98902 D14 2.87143 -0.00001 0.00000 0.00039 0.00039 2.87182 D15 -0.62415 -0.00002 0.00000 -0.00234 -0.00234 -0.62650 D16 -1.38710 -0.00001 0.00000 -0.00084 -0.00084 -1.38794 D17 -1.74260 0.00000 0.00000 0.00047 0.00047 -1.74213 D18 -1.61229 0.00001 0.00000 0.01105 0.01105 -1.60124 D19 1.17531 0.00000 0.00000 0.00832 0.00831 1.18362 D20 0.41236 0.00000 0.00000 0.00983 0.00982 0.42218 D21 0.05686 0.00002 0.00000 0.01113 0.01113 0.06799 D22 -2.70678 0.00000 0.00000 -0.00100 -0.00099 -2.70777 D23 1.83934 -0.00002 0.00000 -0.00408 -0.00406 1.83527 D24 -2.06560 0.00000 0.00000 0.00607 0.00607 -2.05953 D25 -1.80359 -0.00001 0.00000 0.00599 0.00598 -1.79760 D26 -2.66972 -0.00001 0.00000 0.00572 0.00572 -2.66399 D27 2.59064 0.00000 0.00000 0.00045 0.00044 2.59108 D28 1.90577 0.00001 0.00000 0.00726 0.00726 1.91303 D29 -1.74051 0.00001 0.00000 0.00150 0.00150 -1.73901 D30 -2.55025 -0.00001 0.00000 -0.00045 -0.00045 -2.55070 D31 -3.00901 0.00000 0.00000 0.00000 -0.00001 -3.00901 D32 -2.15637 0.00000 0.00000 -0.00606 -0.00606 -2.16243 D33 -1.26069 0.00001 0.00000 0.00887 0.00887 -1.25182 D34 -2.07043 -0.00001 0.00000 0.00692 0.00692 -2.06351 D35 -2.52918 -0.00001 0.00000 0.00737 0.00736 -2.52182 D36 -1.67655 -0.00001 0.00000 0.00131 0.00131 -1.67524 D37 -2.28888 0.00000 0.00000 0.00886 0.00886 -2.28002 D38 -3.09862 -0.00002 0.00000 0.00690 0.00691 -3.09171 D39 2.72582 -0.00001 0.00000 0.00735 0.00735 2.73317 D40 -2.70473 -0.00001 0.00000 0.00130 0.00130 -2.70343 D41 -2.86958 -0.00002 0.00000 -0.00365 -0.00366 -2.87323 D42 0.62605 -0.00002 0.00000 -0.00105 -0.00105 0.62500 D43 1.38919 -0.00001 0.00000 0.00240 0.00240 1.39159 D44 1.74496 -0.00001 0.00000 0.00438 0.00438 1.74934 D45 -0.31452 0.00000 0.00000 -0.00212 -0.00211 -0.31664 D46 -3.10208 0.00000 0.00000 0.00049 0.00049 -3.10158 D47 -2.33894 0.00001 0.00000 0.00394 0.00395 -2.33500 D48 -1.98317 0.00001 0.00000 0.00592 0.00592 -1.97725 D49 1.61395 0.00000 0.00000 0.00211 0.00210 1.61606 D50 -1.17360 0.00000 0.00000 0.00471 0.00471 -1.16889 D51 -0.41047 0.00001 0.00000 0.00816 0.00816 -0.40230 D52 -0.05469 0.00001 0.00000 0.01014 0.01014 -0.04456 D53 -1.83937 0.00000 0.00000 -0.00130 -0.00129 -1.84066 D54 2.70511 0.00000 0.00000 -0.00370 -0.00371 2.70140 D55 2.06648 -0.00001 0.00000 0.00684 0.00685 2.07333 D56 2.67109 -0.00001 0.00000 0.00659 0.00660 2.67769 D57 1.80473 -0.00002 0.00000 0.00535 0.00535 1.81008 D58 -1.90468 0.00001 0.00000 0.00745 0.00746 -1.89722 D59 1.73946 0.00000 0.00000 -0.00307 -0.00307 1.73639 D60 2.54931 -0.00001 0.00000 -0.00223 -0.00223 2.54708 D61 3.00831 0.00000 0.00000 -0.00216 -0.00216 3.00616 D62 2.15453 0.00000 0.00000 -0.00691 -0.00690 2.14763 D63 2.29043 0.00000 0.00000 0.00531 0.00530 2.29573 D64 3.10028 -0.00001 0.00000 0.00614 0.00614 3.10642 D65 -2.72391 -0.00001 0.00000 0.00622 0.00622 -2.71769 D66 2.70550 0.00000 0.00000 0.00147 0.00147 2.70697 D67 1.26197 0.00000 0.00000 0.00484 0.00484 1.26681 D68 2.07182 -0.00001 0.00000 0.00568 0.00568 2.07750 D69 2.53082 -0.00001 0.00000 0.00576 0.00576 2.53657 D70 1.67704 0.00000 0.00000 0.00101 0.00101 1.67805 D71 2.02862 0.00000 0.00000 -0.00626 -0.00625 2.02237 D72 1.67717 0.00000 0.00000 0.00081 0.00081 1.67798 D73 2.70554 -0.00002 0.00000 0.00115 0.00115 2.70669 D74 2.15438 0.00000 0.00000 -0.00565 -0.00566 2.14873 D75 1.26175 0.00001 0.00000 0.00819 0.00819 1.26994 D76 2.29012 -0.00001 0.00000 0.00853 0.00853 2.29865 D77 1.73896 0.00001 0.00000 0.00173 0.00173 1.74069 D78 2.07182 0.00001 0.00000 0.00653 0.00654 2.07836 D79 3.10019 -0.00001 0.00000 0.00688 0.00688 3.10707 D80 2.54904 0.00001 0.00000 0.00007 0.00007 2.54911 D81 2.53070 0.00001 0.00000 0.00742 0.00742 2.53812 D82 -2.72412 -0.00001 0.00000 0.00776 0.00776 -2.71636 D83 3.00791 0.00001 0.00000 0.00096 0.00096 3.00887 D84 0.90369 0.00000 0.00000 0.00529 0.00530 0.90899 D85 -2.70468 -0.00001 0.00000 0.00128 0.00127 -2.70341 D86 -2.15616 -0.00001 0.00000 -0.00802 -0.00802 -2.16419 D87 -2.28850 0.00000 0.00000 0.00535 0.00535 -2.28314 D88 -1.73998 0.00000 0.00000 -0.00394 -0.00394 -1.74392 D89 -3.09856 -0.00001 0.00000 0.00651 0.00651 -3.09205 D90 -2.55004 0.00000 0.00000 -0.00279 -0.00279 -2.55283 D91 2.72584 0.00000 0.00000 0.00694 0.00694 2.73278 D92 -3.00883 0.00001 0.00000 -0.00235 -0.00236 -3.01118 D93 -0.90241 0.00000 0.00000 0.00551 0.00551 -0.89690 D94 -3.14107 0.00002 0.00000 0.00745 0.00745 -3.13362 D95 -1.69697 0.00002 0.00000 0.00694 0.00694 -1.69004 D96 1.69798 0.00002 0.00000 0.00744 0.00745 1.70543 D97 -3.14111 0.00002 0.00000 0.00693 0.00693 -3.13418 D98 -0.41066 -0.00001 0.00000 0.00984 0.00985 -0.40081 D99 -0.05480 0.00000 0.00000 0.01107 0.01106 -0.04373 D100 1.61304 0.00000 0.00000 0.01102 0.01103 1.62406 D101 -1.17412 0.00000 0.00000 0.00927 0.00928 -1.16485 D102 -2.33859 0.00000 0.00000 0.00122 0.00122 -2.33738 D103 -1.98273 0.00000 0.00000 0.00244 0.00243 -1.98030 D104 -0.31489 0.00000 0.00000 0.00239 0.00239 -0.31250 D105 -3.10206 0.00000 0.00000 0.00064 0.00064 -3.10141 D106 1.38886 -0.00001 0.00000 0.00125 0.00126 1.39012 D107 1.74473 -0.00001 0.00000 0.00247 0.00247 1.74719 D108 -2.87062 -0.00001 0.00000 0.00243 0.00243 -2.86819 D109 0.62540 -0.00001 0.00000 0.00067 0.00068 0.62608 D110 -0.44086 0.00000 0.00000 0.00594 0.00596 -0.43490 D111 0.41246 -0.00001 0.00000 0.00841 0.00842 0.42087 D112 0.05697 -0.00001 0.00000 0.00994 0.00995 0.06692 D113 -1.61169 0.00000 0.00000 0.00348 0.00348 -1.60821 D114 1.17551 0.00000 0.00000 0.00517 0.00517 1.18069 D115 -2.24073 -0.00001 0.00000 0.00003 0.00004 -2.24069 D116 -1.38741 -0.00002 0.00000 0.00250 0.00250 -1.38491 D117 -1.74290 -0.00002 0.00000 0.00403 0.00403 -1.73887 D118 2.87163 -0.00001 0.00000 -0.00244 -0.00244 2.86920 D119 -0.62435 -0.00002 0.00000 -0.00074 -0.00074 -0.62510 D120 1.48669 0.00000 0.00000 0.00188 0.00189 1.48857 D121 2.34000 0.00000 0.00000 0.00435 0.00435 2.34435 D122 1.98451 0.00000 0.00000 0.00588 0.00588 1.99039 D123 0.31586 0.00000 0.00000 -0.00058 -0.00059 0.31527 D124 3.10306 0.00000 0.00000 0.00111 0.00110 3.10416 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.013182 0.001800 NO RMS Displacement 0.002560 0.001200 NO Predicted change in Energy=-1.201845D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.435319 -0.040368 1.433200 2 6 0 1.476852 -0.781675 0.896500 3 1 0 1.972399 -0.284955 1.712313 4 1 0 2.003164 -1.643203 0.530000 5 6 0 -0.582768 -1.367563 -0.215214 6 1 0 -0.179139 -2.263467 -0.649871 7 1 0 -1.656960 -1.314419 -0.247338 8 6 0 0.089533 -0.773795 0.846953 9 1 0 1.816987 -0.869170 -2.282686 10 6 0 -0.103689 -0.142450 -1.749187 11 1 0 -0.594084 -0.643388 -2.565526 12 1 0 -0.636587 0.715025 -1.383255 13 6 0 1.948047 0.453945 -0.629582 14 1 0 1.535688 1.346511 -0.196814 15 1 0 3.022447 0.410243 -0.593083 16 6 0 1.284712 -0.142193 -1.694565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.119901 0.000000 3 H 2.436151 1.076033 0.000000 4 H 3.054676 1.074038 1.801012 0.000000 5 C 2.121428 2.412718 3.378798 2.705247 0.000000 6 H 3.057284 2.707264 3.758130 2.557199 1.074470 7 H 2.437175 3.378307 4.251150 3.756176 1.075986 8 C 1.075672 1.388226 2.129084 2.125632 1.390233 9 H 4.423529 3.198527 4.040480 2.923183 3.206503 10 C 3.201248 3.147440 4.038865 3.447576 2.020766 11 H 4.047055 4.036524 5.001521 4.162644 2.459375 12 H 2.922935 3.450220 4.170049 4.023689 2.388387 13 C 3.190588 2.019334 2.455817 2.397018 3.145571 14 H 2.909510 2.393318 2.548953 3.112102 3.443020 15 H 4.032991 2.455278 2.626928 2.552821 4.037444 16 C 3.570965 2.675720 3.478521 2.778110 2.679084 6 7 8 9 10 6 H 0.000000 7 H 1.801855 0.000000 8 C 2.128800 2.130724 0.000000 9 H 2.931667 4.050827 3.576009 0.000000 10 C 2.390168 2.457990 2.678783 2.121730 0.000000 11 H 2.542945 2.637041 3.482722 2.438081 1.076028 12 H 3.101375 2.539707 2.778069 3.055925 1.073849 13 C 3.451037 4.033521 2.672373 2.121453 2.412223 14 H 4.022167 4.156453 2.770652 3.056016 2.704519 15 H 4.171583 4.999085 3.475289 2.438194 3.378575 16 C 2.781016 3.481668 2.878661 1.075964 1.389474 11 12 13 14 15 11 H 0.000000 12 H 1.801349 0.000000 13 C 3.378527 2.704907 0.000000 14 H 3.755851 2.554446 1.074245 0.000000 15 H 4.252054 3.755768 1.075907 1.801132 0.000000 16 C 2.130644 2.126764 1.389094 2.126614 2.130298 16 16 C 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 1 0 -1.799989 -0.017659 -1.280899 2 6 0 -0.992077 1.192853 0.260503 3 1 0 -1.328237 2.109662 -0.191500 4 1 0 -0.841715 1.262740 1.321664 5 6 0 -0.962115 -1.219667 0.253246 6 1 0 -0.808103 -1.294227 1.314004 7 1 0 -1.273721 -2.141111 -0.206742 8 6 0 -1.411574 -0.016039 -0.277803 9 1 0 1.807859 0.028696 1.278181 10 6 0 0.994085 -1.194198 -0.252844 11 1 0 1.330759 -2.107886 0.205042 12 1 0 0.840402 -1.270999 -1.312861 13 6 0 0.958870 1.217758 -0.259971 14 1 0 0.802233 1.283150 -1.320721 15 1 0 1.270525 2.143717 0.190638 16 6 0 1.412809 0.019947 0.277402 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906644 4.0347336 2.4719112 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7710786466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619311415 A.U. after 10 cycles Convg = 0.6448D-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 1 -0.000138543 0.000020004 0.000150114 2 6 0.000632535 0.000178773 0.000328194 3 1 0.000008252 0.000058056 -0.000038017 4 1 0.000266942 0.000083608 -0.000378470 5 6 0.000693130 0.000028269 0.000483377 6 1 -0.000066932 0.000038171 0.000298005 7 1 0.000018935 0.000003389 -0.000048958 8 6 -0.001619370 -0.000453222 -0.000864142 9 1 -0.000054187 -0.000014274 0.000139388 10 6 0.000276587 0.000205364 0.000179586 11 1 0.000021467 -0.000032096 0.000076772 12 1 -0.000146498 0.000325013 -0.000081892 13 6 0.000344905 -0.000047963 0.000098668 14 1 -0.000004443 -0.000075199 0.000178202 15 1 0.000082237 0.000002745 -0.000111848 16 6 -0.000315018 -0.000320636 -0.000408977 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619370 RMS 0.000355518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000544239 RMS 0.000074768 Search for a saddle point. Step number 26 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 15 16 17 18 19 20 21 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03507 0.00101 0.00300 0.00413 0.00662 Eigenvalues --- 0.00810 0.00860 0.00894 0.00925 0.01032 Eigenvalues --- 0.01049 0.01182 0.01370 0.01444 0.01484 Eigenvalues --- 0.01626 0.01764 0.01824 0.02137 0.02354 Eigenvalues --- 0.03338 0.04014 0.04203 0.04567 0.05113 Eigenvalues --- 0.05494 0.05704 0.05850 0.14242 0.18078 Eigenvalues --- 0.18351 0.19797 0.21053 0.22879 0.23557 Eigenvalues --- 0.24160 0.25060 0.27258 0.29510 0.29915 Eigenvalues --- 0.30471 0.30845 Eigenvectors required to have negative eigenvalues: R19 R9 R20 R25 R21 1 0.30901 -0.26180 0.18840 0.17869 0.15889 R11 R2 R23 R35 R10 1 -0.15817 0.15422 0.15030 -0.14193 -0.13886 RFO step: Lambda0=3.209140211D-06 Lambda=-2.54639757D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00296952 RMS(Int)= 0.00001333 Iteration 2 RMS(Cart)= 0.00000612 RMS(Int)= 0.00000857 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03273 0.00004 0.00000 0.00026 0.00028 2.03300 R2 6.04948 -0.00005 0.00000 -0.00388 -0.00389 6.04560 R3 6.02934 0.00014 0.00000 0.01623 0.01622 6.04556 R4 6.74815 0.00008 0.00000 0.00486 0.00486 6.75301 R5 2.03341 0.00002 0.00000 -0.00003 -0.00003 2.03338 R6 2.02964 0.00013 0.00000 0.00001 0.00003 2.02966 R7 2.62337 0.00054 0.00000 0.00213 0.00214 2.62551 R8 6.04434 -0.00007 0.00000 -0.00118 -0.00117 6.04317 R9 3.81599 -0.00009 0.00000 -0.00031 -0.00031 3.81568 R10 4.52272 -0.00009 0.00000 -0.00254 -0.00255 4.52017 R11 4.63980 -0.00003 0.00000 0.00185 0.00187 4.64167 R12 5.05638 0.00003 0.00000 0.00056 0.00055 5.05693 R13 4.64082 -0.00005 0.00000 0.00232 0.00232 4.64314 R14 5.24987 -0.00005 0.00000 -0.00290 -0.00290 5.24696 R15 2.03045 -0.00011 0.00000 -0.00019 -0.00019 2.03027 R16 2.03332 -0.00001 0.00000 0.00002 0.00002 2.03334 R17 2.62716 -0.00052 0.00000 -0.00174 -0.00172 2.62544 R18 6.05941 -0.00001 0.00000 -0.01685 -0.01686 6.04255 R19 3.81869 0.00006 0.00000 -0.00081 -0.00081 3.81788 R20 4.64755 0.00003 0.00000 -0.00519 -0.00518 4.64236 R21 4.51340 0.00016 0.00000 0.00733 0.00733 4.52073 R22 5.06274 -0.00003 0.00000 -0.00570 -0.00571 5.05702 R23 4.51676 0.00004 0.00000 0.00337 0.00337 4.52013 R24 5.25536 -0.00002 0.00000 -0.01009 -0.01009 5.24527 R25 4.64493 0.00001 0.00000 -0.00250 -0.00248 4.64244 R26 6.75768 -0.00001 0.00000 -0.00683 -0.00684 6.75084 R27 5.06217 -0.00021 0.00000 -0.00416 -0.00417 5.05799 R28 5.24979 -0.00006 0.00000 -0.00287 -0.00288 5.24691 R29 5.05005 0.00021 0.00000 0.00708 0.00708 5.05713 R30 5.23577 0.00013 0.00000 0.01238 0.01238 5.24815 R31 5.43988 0.00003 0.00000 -0.00028 -0.00028 5.43960 R32 2.03328 -0.00006 0.00000 -0.00029 -0.00027 2.03301 R33 2.03340 -0.00007 0.00000 0.00001 0.00001 2.03341 R34 2.02928 0.00016 0.00000 0.00076 0.00077 2.03005 R35 2.62573 -0.00014 0.00000 -0.00076 -0.00075 2.62498 R36 2.03003 0.00005 0.00000 -0.00010 -0.00010 2.02993 R37 2.03317 0.00009 0.00000 0.00011 0.00010 2.03328 R38 2.62501 0.00016 0.00000 0.00061 0.00063 2.62564 A1 0.77395 -0.00001 0.00000 -0.00081 -0.00082 0.77313 A2 1.98594 -0.00001 0.00000 0.00034 0.00034 1.98628 A3 2.07678 0.00007 0.00000 -0.00005 -0.00005 2.07673 A4 2.37062 0.00003 0.00000 0.00414 0.00414 2.37476 A5 1.49527 0.00000 0.00000 -0.00119 -0.00118 1.49408 A6 1.51674 -0.00001 0.00000 0.00415 0.00415 1.52089 A7 2.28753 0.00004 0.00000 0.00150 0.00150 2.28903 A8 2.07383 0.00000 0.00000 0.00026 0.00026 2.07409 A9 1.14480 -0.00006 0.00000 -0.00208 -0.00207 1.14274 A10 1.68967 -0.00007 0.00000 -0.00588 -0.00588 1.68379 A11 2.14760 -0.00005 0.00000 -0.00604 -0.00606 2.14154 A12 1.44436 -0.00008 0.00000 -0.00813 -0.00813 1.43624 A13 2.22016 -0.00002 0.00000 0.00264 0.00261 2.22277 A14 0.70865 0.00002 0.00000 0.00015 0.00016 0.70881 A15 1.12370 0.00003 0.00000 0.00049 0.00050 1.12420 A16 0.85439 0.00004 0.00000 -0.00017 -0.00016 0.85423 A17 0.76079 0.00004 0.00000 0.00010 0.00010 0.76088 A18 0.85910 0.00004 0.00000 0.00034 0.00035 0.85945 A19 0.85223 0.00005 0.00000 -0.00027 -0.00026 0.85196 A20 1.98683 0.00000 0.00000 -0.00033 -0.00033 1.98650 A21 2.07548 0.00005 0.00000 -0.00047 -0.00046 2.07502 A22 1.14574 0.00004 0.00000 -0.00411 -0.00410 1.14164 A23 1.43100 0.00003 0.00000 0.00438 0.00439 1.43539 A24 2.13848 0.00005 0.00000 0.00216 0.00214 2.14062 A25 2.07658 -0.00008 0.00000 0.00072 0.00072 2.07730 A26 2.37493 -0.00005 0.00000 -0.00193 -0.00196 2.37297 A27 1.52311 0.00000 0.00000 -0.00395 -0.00394 1.51917 A28 1.49055 -0.00006 0.00000 0.00220 0.00222 1.49276 A29 2.28739 -0.00005 0.00000 -0.00003 -0.00004 2.28735 A30 2.22258 0.00003 0.00000 -0.00024 -0.00027 2.22231 A31 0.70577 -0.00002 0.00000 0.00307 0.00308 0.70885 A32 0.85196 -0.00005 0.00000 0.00218 0.00219 0.85416 A33 1.12187 0.00001 0.00000 0.00243 0.00243 1.12431 A34 0.76089 -0.00001 0.00000 0.00003 0.00002 0.76092 A35 0.85108 -0.00006 0.00000 0.00078 0.00078 0.85187 A36 0.85904 0.00002 0.00000 0.00042 0.00042 0.85947 A37 2.06239 -0.00016 0.00000 0.00064 0.00065 2.06304 A38 2.06196 0.00018 0.00000 0.00084 0.00084 2.06279 A39 2.39038 0.00001 0.00000 0.00459 0.00458 2.39496 A40 1.51535 0.00003 0.00000 -0.00035 -0.00034 1.51501 A41 1.50896 -0.00005 0.00000 0.00661 0.00661 1.51557 A42 2.10379 -0.00002 0.00000 -0.00089 -0.00090 2.10289 A43 1.67902 -0.00005 0.00000 0.00021 0.00019 1.67921 A44 1.86805 -0.00003 0.00000 -0.00192 -0.00194 1.86611 A45 1.68142 0.00003 0.00000 -0.00201 -0.00202 1.67940 A46 1.86652 0.00005 0.00000 -0.00021 -0.00023 1.86629 A47 0.63166 -0.00002 0.00000 0.00051 0.00052 0.63218 A48 0.97396 0.00003 0.00000 0.00119 0.00119 0.97515 A49 0.63132 0.00001 0.00000 0.00099 0.00099 0.63231 A50 0.97469 0.00001 0.00000 0.00036 0.00036 0.97505 A51 0.93529 0.00000 0.00000 -0.00028 -0.00028 0.93501 A52 1.03815 0.00000 0.00000 -0.00068 -0.00068 1.03747 A53 1.03794 0.00003 0.00000 -0.00015 -0.00014 1.03780 A54 0.95681 0.00002 0.00000 -0.00037 -0.00037 0.95644 A55 0.77011 0.00002 0.00000 0.00042 0.00043 0.77053 A56 0.77100 0.00002 0.00000 -0.00061 -0.00061 0.77039 A57 0.77244 0.00000 0.00000 0.00107 0.00107 0.77351 A58 0.70770 -0.00005 0.00000 0.00068 0.00068 0.70838 A59 1.12387 -0.00006 0.00000 0.00010 0.00010 1.12397 A60 0.85308 -0.00006 0.00000 0.00081 0.00081 0.85389 A61 2.37723 -0.00004 0.00000 -0.00455 -0.00456 2.37267 A62 1.14216 0.00004 0.00000 0.00023 0.00024 1.14240 A63 0.76110 -0.00003 0.00000 -0.00015 -0.00015 0.76095 A64 0.85977 -0.00009 0.00000 -0.00025 -0.00025 0.85953 A65 1.49214 0.00002 0.00000 0.00036 0.00037 1.49251 A66 2.13672 -0.00003 0.00000 0.00448 0.00446 2.14118 A67 0.85137 -0.00010 0.00000 0.00049 0.00050 0.85187 A68 1.52436 0.00002 0.00000 -0.00525 -0.00524 1.51911 A69 1.42925 -0.00001 0.00000 0.00664 0.00665 1.43589 A70 2.22372 0.00001 0.00000 -0.00174 -0.00177 2.22194 A71 2.28950 -0.00009 0.00000 -0.00227 -0.00228 2.28722 A72 1.98679 -0.00003 0.00000 -0.00014 -0.00014 1.98665 A73 2.07751 -0.00007 0.00000 -0.00035 -0.00036 2.07715 A74 2.07410 0.00009 0.00000 0.00092 0.00093 2.07503 A75 0.71101 0.00006 0.00000 -0.00264 -0.00263 0.70837 A76 0.85564 0.00007 0.00000 -0.00178 -0.00178 0.85386 A77 1.13903 -0.00005 0.00000 0.00448 0.00448 1.14352 A78 2.37133 0.00006 0.00000 0.00242 0.00240 2.37373 A79 0.85234 0.00011 0.00000 -0.00056 -0.00055 0.85179 A80 1.44005 -0.00002 0.00000 -0.00343 -0.00343 1.43663 A81 1.51630 -0.00001 0.00000 0.00389 0.00390 1.52020 A82 2.22273 0.00001 0.00000 -0.00028 -0.00030 2.22242 A83 2.28773 0.00010 0.00000 0.00037 0.00036 2.28809 A84 1.98603 0.00001 0.00000 0.00026 0.00025 1.98628 A85 2.07388 -0.00002 0.00000 0.00044 0.00045 2.07433 A86 2.07766 0.00003 0.00000 -0.00079 -0.00079 2.07687 A87 0.63212 0.00006 0.00000 -0.00006 -0.00006 0.63207 A88 0.97473 0.00009 0.00000 0.00000 0.00000 0.97473 A89 0.63282 -0.00006 0.00000 -0.00082 -0.00082 0.63200 A90 0.97542 -0.00007 0.00000 -0.00037 -0.00036 0.97506 A91 2.39839 0.00000 0.00000 -0.00534 -0.00535 2.39304 A92 0.93481 0.00000 0.00000 0.00033 0.00034 0.93514 A93 1.03763 -0.00003 0.00000 0.00043 0.00043 1.03805 A94 1.68079 0.00002 0.00000 -0.00101 -0.00103 1.67977 A95 1.03675 0.00005 0.00000 0.00081 0.00082 1.03757 A96 0.95599 0.00002 0.00000 0.00060 0.00061 0.95660 A97 0.76967 0.00012 0.00000 0.00067 0.00067 0.77034 A98 1.51547 -0.00006 0.00000 -0.00131 -0.00130 1.51417 A99 1.86480 0.00007 0.00000 0.00189 0.00187 1.86667 A100 1.04079 -0.00003 0.00000 -0.00294 -0.00295 1.03785 A101 1.67680 -0.00004 0.00000 0.00260 0.00259 1.67939 A102 0.77051 -0.00010 0.00000 0.00025 0.00026 0.77076 A103 1.52114 0.00006 0.00000 -0.00763 -0.00763 1.51351 A104 1.86576 -0.00006 0.00000 0.00070 0.00069 1.86645 A105 2.06315 0.00006 0.00000 -0.00057 -0.00056 2.06259 A106 2.06325 -0.00005 0.00000 -0.00052 -0.00052 2.06273 A107 2.10294 -0.00002 0.00000 0.00013 0.00011 2.10305 D1 2.07215 -0.00006 0.00000 -0.00680 -0.00680 2.06535 D2 1.80999 -0.00002 0.00000 -0.00660 -0.00660 1.80339 D3 2.67653 -0.00001 0.00000 -0.00678 -0.00679 2.66974 D4 2.70467 -0.00004 0.00000 0.00091 0.00090 2.70557 D5 -1.84160 -0.00003 0.00000 0.00225 0.00225 -1.83935 D6 -2.05929 -0.00004 0.00000 -0.00720 -0.00721 -2.06650 D7 -2.66299 0.00000 0.00000 -0.00759 -0.00760 -2.67059 D8 1.83777 0.00003 0.00000 0.00074 0.00072 1.83849 D9 -2.71094 -0.00002 0.00000 0.00474 0.00475 -2.70619 D10 0.31979 -0.00002 0.00000 -0.00270 -0.00270 0.31708 D11 3.10465 0.00002 0.00000 -0.00067 -0.00067 3.10398 D12 2.34321 -0.00002 0.00000 -0.00240 -0.00241 2.34080 D13 1.98902 -0.00005 0.00000 -0.00398 -0.00398 1.98505 D14 2.87182 0.00008 0.00000 -0.00159 -0.00159 2.87024 D15 -0.62650 0.00011 0.00000 0.00045 0.00045 -0.62605 D16 -1.38794 0.00008 0.00000 -0.00128 -0.00129 -1.38923 D17 -1.74213 0.00004 0.00000 -0.00286 -0.00286 -1.74499 D18 -1.60124 -0.00006 0.00000 -0.01127 -0.01128 -1.61253 D19 1.18362 -0.00002 0.00000 -0.00923 -0.00925 1.17437 D20 0.42218 -0.00006 0.00000 -0.01097 -0.01098 0.41119 D21 0.06799 -0.00009 0.00000 -0.01255 -0.01255 0.05544 D22 -2.70777 0.00002 0.00000 0.00073 0.00074 -2.70704 D23 1.83527 0.00010 0.00000 0.00342 0.00343 1.83870 D24 -2.05953 0.00002 0.00000 -0.00670 -0.00670 -2.06623 D25 -1.79760 0.00004 0.00000 -0.00668 -0.00668 -1.80428 D26 -2.66399 0.00001 0.00000 -0.00643 -0.00643 -2.67042 D27 2.59108 -0.00002 0.00000 -0.00074 -0.00075 2.59033 D28 1.91303 -0.00007 0.00000 -0.00811 -0.00812 1.90491 D29 -1.73901 -0.00003 0.00000 -0.00122 -0.00122 -1.74022 D30 -2.55070 0.00005 0.00000 0.00060 0.00060 -2.55010 D31 -3.00901 0.00006 0.00000 -0.00007 -0.00007 -3.00908 D32 -2.16243 0.00005 0.00000 0.00729 0.00728 -2.15514 D33 -1.25182 -0.00003 0.00000 -0.00971 -0.00971 -1.26153 D34 -2.06351 0.00005 0.00000 -0.00789 -0.00790 -2.07141 D35 -2.52182 0.00006 0.00000 -0.00856 -0.00857 -2.53039 D36 -1.67524 0.00005 0.00000 -0.00121 -0.00121 -1.67645 D37 -2.28002 -0.00004 0.00000 -0.00981 -0.00980 -2.28982 D38 -3.09171 0.00004 0.00000 -0.00799 -0.00798 -3.09969 D39 2.73317 0.00005 0.00000 -0.00866 -0.00866 2.72451 D40 -2.70343 0.00004 0.00000 -0.00130 -0.00130 -2.70473 D41 -2.87323 0.00006 0.00000 0.00168 0.00168 -2.87155 D42 0.62500 0.00009 0.00000 -0.00032 -0.00031 0.62469 D43 1.39159 0.00004 0.00000 -0.00429 -0.00429 1.38730 D44 1.74934 0.00002 0.00000 -0.00635 -0.00635 1.74299 D45 -0.31664 0.00001 0.00000 0.00143 0.00144 -0.31520 D46 -3.10158 0.00003 0.00000 -0.00057 -0.00056 -3.10214 D47 -2.33500 -0.00002 0.00000 -0.00454 -0.00453 -2.33953 D48 -1.97725 -0.00003 0.00000 -0.00659 -0.00659 -1.98384 D49 1.61606 -0.00005 0.00000 -0.00411 -0.00411 1.61194 D50 -1.16889 -0.00002 0.00000 -0.00611 -0.00611 -1.17500 D51 -0.40230 -0.00007 0.00000 -0.01008 -0.01008 -0.41239 D52 -0.04456 -0.00008 0.00000 -0.01214 -0.01214 -0.05670 D53 -1.84066 0.00005 0.00000 0.00084 0.00085 -1.83980 D54 2.70140 0.00001 0.00000 0.00479 0.00477 2.70617 D55 2.07333 0.00002 0.00000 -0.00821 -0.00819 2.06514 D56 2.67769 0.00002 0.00000 -0.00826 -0.00825 2.66944 D57 1.81008 0.00005 0.00000 -0.00674 -0.00673 1.80335 D58 -1.89722 -0.00008 0.00000 -0.00879 -0.00878 -1.90600 D59 1.73639 -0.00003 0.00000 0.00378 0.00378 1.74016 D60 2.54708 0.00006 0.00000 0.00305 0.00305 2.55014 D61 3.00616 0.00007 0.00000 0.00292 0.00292 3.00908 D62 2.14763 0.00005 0.00000 0.00858 0.00858 2.15622 D63 2.29573 -0.00004 0.00000 -0.00688 -0.00689 2.28884 D64 3.10642 0.00004 0.00000 -0.00761 -0.00761 3.09881 D65 -2.71769 0.00005 0.00000 -0.00774 -0.00774 -2.72543 D66 2.70697 0.00003 0.00000 -0.00208 -0.00208 2.70489 D67 1.26681 -0.00005 0.00000 -0.00634 -0.00634 1.26047 D68 2.07750 0.00003 0.00000 -0.00706 -0.00706 2.07044 D69 2.53657 0.00004 0.00000 -0.00719 -0.00719 2.52938 D70 1.67805 0.00002 0.00000 -0.00154 -0.00153 1.67652 D71 2.02237 0.00003 0.00000 0.00730 0.00730 2.02967 D72 1.67798 0.00001 0.00000 -0.00150 -0.00150 1.67648 D73 2.70669 0.00007 0.00000 -0.00182 -0.00183 2.70486 D74 2.14873 0.00005 0.00000 0.00721 0.00720 2.15593 D75 1.26994 -0.00006 0.00000 -0.01021 -0.01020 1.25974 D76 2.29865 0.00000 0.00000 -0.01053 -0.01053 2.28812 D77 1.74069 -0.00003 0.00000 -0.00150 -0.00150 1.73919 D78 2.07836 -0.00004 0.00000 -0.00803 -0.00802 2.07034 D79 3.10707 0.00002 0.00000 -0.00835 -0.00835 3.09872 D80 2.54911 -0.00001 0.00000 0.00068 0.00068 2.54979 D81 2.53812 -0.00005 0.00000 -0.00885 -0.00884 2.52928 D82 -2.71636 0.00001 0.00000 -0.00917 -0.00917 -2.72553 D83 3.00887 -0.00001 0.00000 -0.00014 -0.00014 3.00873 D84 0.90899 -0.00001 0.00000 -0.00653 -0.00652 0.90247 D85 -2.70341 0.00009 0.00000 -0.00129 -0.00129 -2.70470 D86 -2.16419 0.00008 0.00000 0.00912 0.00911 -2.15507 D87 -2.28314 0.00000 0.00000 -0.00595 -0.00595 -2.28909 D88 -1.74392 -0.00001 0.00000 0.00445 0.00445 -1.73946 D89 -3.09205 0.00003 0.00000 -0.00744 -0.00744 -3.09950 D90 -2.55283 0.00002 0.00000 0.00296 0.00296 -2.54987 D91 2.73278 -0.00001 0.00000 -0.00797 -0.00797 2.72481 D92 -3.01118 -0.00001 0.00000 0.00244 0.00243 -3.00875 D93 -0.89690 -0.00002 0.00000 -0.00549 -0.00549 -0.90239 D94 -3.13362 -0.00014 0.00000 -0.00829 -0.00829 3.14128 D95 -1.69004 -0.00013 0.00000 -0.00810 -0.00810 -1.69814 D96 1.70543 -0.00013 0.00000 -0.00783 -0.00782 1.69761 D97 -3.13418 -0.00012 0.00000 -0.00764 -0.00764 3.14137 D98 -0.40081 -0.00001 0.00000 -0.01187 -0.01186 -0.41267 D99 -0.04373 0.00000 0.00000 -0.01320 -0.01320 -0.05694 D100 1.62406 -0.00001 0.00000 -0.01389 -0.01389 1.61018 D101 -1.16485 0.00000 0.00000 -0.01074 -0.01073 -1.17558 D102 -2.33738 0.00002 0.00000 -0.00188 -0.00188 -2.33926 D103 -1.98030 0.00003 0.00000 -0.00321 -0.00322 -1.98352 D104 -0.31250 0.00002 0.00000 -0.00391 -0.00391 -0.31641 D105 -3.10141 0.00003 0.00000 -0.00076 -0.00075 -3.10216 D106 1.39012 0.00005 0.00000 -0.00263 -0.00263 1.38749 D107 1.74719 0.00006 0.00000 -0.00396 -0.00397 1.74322 D108 -2.86819 0.00005 0.00000 -0.00465 -0.00465 -2.87285 D109 0.62608 0.00007 0.00000 -0.00151 -0.00150 0.62458 D110 -0.43490 -0.00006 0.00000 -0.00638 -0.00636 -0.44126 D111 0.42087 0.00002 0.00000 -0.00946 -0.00946 0.41141 D112 0.06692 0.00003 0.00000 -0.01139 -0.01138 0.05553 D113 -1.60821 0.00002 0.00000 -0.00251 -0.00251 -1.61072 D114 1.18069 0.00002 0.00000 -0.00567 -0.00568 1.17501 D115 -2.24069 -0.00002 0.00000 -0.00155 -0.00153 -2.24222 D116 -1.38491 0.00006 0.00000 -0.00463 -0.00463 -1.38954 D117 -1.73887 0.00007 0.00000 -0.00656 -0.00656 -1.74542 D118 2.86920 0.00006 0.00000 0.00232 0.00232 2.87151 D119 -0.62510 0.00007 0.00000 -0.00084 -0.00085 -0.62595 D120 1.48857 -0.00005 0.00000 -0.00147 -0.00145 1.48712 D121 2.34435 0.00003 0.00000 -0.00455 -0.00456 2.33979 D122 1.99039 0.00005 0.00000 -0.00648 -0.00648 1.98392 D123 0.31527 0.00003 0.00000 0.00240 0.00239 0.31767 D124 3.10416 0.00004 0.00000 -0.00076 -0.00077 3.10339 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.014334 0.001800 NO RMS Displacement 0.002970 0.001200 NO Predicted change in Energy=-1.121330D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.441945 -0.044548 1.433362 2 6 0 1.475271 -0.778018 0.897812 3 1 0 1.967970 -0.279587 1.714284 4 1 0 2.005165 -1.637369 0.531320 5 6 0 -0.580406 -1.369893 -0.217094 6 1 0 -0.172016 -2.263827 -0.651115 7 1 0 -1.654746 -1.321526 -0.252003 8 6 0 0.086876 -0.774586 0.846183 9 1 0 1.811140 -0.874380 -2.280946 10 6 0 -0.104937 -0.138563 -1.746641 11 1 0 -0.598234 -0.638061 -2.562119 12 1 0 -0.635316 0.720375 -1.379292 13 6 0 1.950848 0.451916 -0.631283 14 1 0 1.543273 1.346717 -0.198727 15 1 0 3.025179 0.403442 -0.597239 16 6 0 1.283161 -0.143013 -1.694656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.121440 0.000000 3 H 2.437591 1.076017 0.000000 4 H 3.055994 1.074052 1.801211 0.000000 5 C 2.121253 2.412289 3.378344 2.704966 0.000000 6 H 3.056649 2.705616 3.756576 2.555527 1.074372 7 H 2.437625 3.378533 4.251587 3.756102 1.075995 8 C 1.075819 1.389359 2.130056 2.126820 1.389321 9 H 4.422793 3.197905 4.042306 2.920383 3.197579 10 C 3.199192 3.146282 4.036686 3.447905 2.020337 11 H 4.042344 4.036104 5.000153 4.164812 2.456631 12 H 2.921220 3.447458 4.165001 4.022628 2.392267 13 C 3.199171 2.019169 2.457046 2.391591 3.146075 14 H 2.922400 2.391971 2.546535 3.106619 3.448234 15 H 4.042893 2.456266 2.631987 2.545385 4.036022 16 C 3.573539 2.676011 3.479726 2.776573 2.676062 6 7 8 9 10 6 H 0.000000 7 H 1.801586 0.000000 8 C 2.127620 2.130353 0.000000 9 H 2.918873 4.040905 3.572391 0.000000 10 C 2.391950 2.456676 2.676575 2.120909 0.000000 11 H 2.544938 2.630585 3.479157 2.437209 1.076032 12 H 3.106502 2.545463 2.776547 3.056365 1.074254 13 C 3.447058 4.035996 2.676117 2.121313 2.412248 14 H 4.022798 4.165295 2.777203 3.056249 2.705307 15 H 4.164047 4.999641 3.479201 2.437538 3.378242 16 C 2.775675 3.478713 2.878515 1.075823 1.389078 11 12 13 14 15 11 H 0.000000 12 H 1.801611 0.000000 13 C 3.378461 2.705519 0.000000 14 H 3.756463 2.555834 1.074193 0.000000 15 H 4.251424 3.756498 1.075963 1.801284 0.000000 16 C 2.130073 2.127310 1.389428 2.127147 2.130156 16 16 C 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 1 0 -1.804219 -0.003767 -1.279610 2 6 0 -0.978740 1.204364 0.256462 3 1 0 -1.305345 2.123192 -0.198396 4 1 0 -0.825491 1.276204 1.317094 5 6 0 -0.974450 -1.207922 0.257012 6 1 0 -0.819401 -1.279316 1.317737 7 1 0 -1.296072 -2.128385 -0.198039 8 6 0 -1.412295 -0.002698 -0.277721 9 1 0 1.802463 0.002964 1.280252 10 6 0 0.979367 -1.204190 -0.257132 11 1 0 1.304497 -2.123333 0.198182 12 1 0 0.825059 -1.276151 -1.317807 13 6 0 0.974175 1.208052 -0.256521 14 1 0 0.820998 1.279680 -1.317321 15 1 0 1.296488 2.128083 0.198841 16 6 0 1.412113 0.002531 0.277744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908401 4.0356365 2.4724942 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7819937462 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322243 A.U. after 11 cycles Convg = 0.7057D-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 1 -0.000004333 0.000010154 0.000016939 2 6 0.000047629 0.000112154 0.000023848 3 1 0.000019897 0.000044473 -0.000044235 4 1 0.000111328 -0.000112550 -0.000056736 5 6 0.000044193 -0.000057602 0.000243325 6 1 -0.000029956 0.000085353 0.000066248 7 1 0.000002295 -0.000006342 0.000029416 8 6 -0.000276977 -0.000126737 -0.000180979 9 1 0.000036478 0.000031943 -0.000056865 10 6 0.000045095 0.000064063 -0.000161070 11 1 0.000009769 0.000024758 0.000020460 12 1 0.000015170 -0.000010499 -0.000011025 13 6 0.000016658 -0.000040820 0.000108812 14 1 -0.000016331 0.000045509 0.000032262 15 1 0.000030888 -0.000015304 0.000009947 16 6 -0.000051803 -0.000048554 -0.000040347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276977 RMS 0.000081176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000122765 RMS 0.000018550 Search for a saddle point. Step number 27 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 15 16 17 18 19 20 21 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03691 0.00108 0.00317 0.00418 0.00644 Eigenvalues --- 0.00812 0.00860 0.00886 0.00947 0.00999 Eigenvalues --- 0.01071 0.01149 0.01361 0.01442 0.01491 Eigenvalues --- 0.01635 0.01759 0.01885 0.02144 0.02348 Eigenvalues --- 0.03342 0.03993 0.04216 0.04572 0.05106 Eigenvalues --- 0.05498 0.05711 0.05856 0.14451 0.18094 Eigenvalues --- 0.18342 0.19940 0.21077 0.22917 0.23562 Eigenvalues --- 0.24171 0.25055 0.27274 0.29535 0.29915 Eigenvalues --- 0.30469 0.30844 Eigenvectors required to have negative eigenvalues: R19 R9 R20 R11 R25 1 0.30795 -0.27480 0.18950 -0.17756 0.17751 R13 R21 R23 R35 R10 1 -0.16199 0.14939 0.14594 -0.13935 -0.13378 RFO step: Lambda0=4.975856785D-07 Lambda=-1.07128838D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032933 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03300 0.00001 0.00000 0.00001 0.00001 2.03302 R2 6.04560 0.00000 0.00000 -0.00100 -0.00100 6.04460 R3 6.04556 0.00001 0.00000 -0.00025 -0.00025 6.04530 R4 6.75301 0.00001 0.00000 -0.00035 -0.00035 6.75266 R5 2.03338 0.00001 0.00000 -0.00013 -0.00013 2.03325 R6 2.02966 0.00011 0.00000 0.00044 0.00044 2.03011 R7 2.62551 0.00009 0.00000 -0.00004 -0.00004 2.62547 R8 6.04317 0.00000 0.00000 0.00291 0.00291 6.04608 R9 3.81568 -0.00003 0.00000 0.00211 0.00211 3.81779 R10 4.52017 -0.00001 0.00000 0.00061 0.00061 4.52078 R11 4.64167 -0.00002 0.00000 0.00121 0.00121 4.64288 R12 5.05693 0.00000 0.00000 0.00124 0.00124 5.05817 R13 4.64314 -0.00004 0.00000 -0.00058 -0.00058 4.64257 R14 5.24696 0.00002 0.00000 0.00088 0.00088 5.24785 R15 2.03027 -0.00006 0.00000 -0.00026 -0.00026 2.03001 R16 2.03334 -0.00001 0.00000 0.00008 0.00008 2.03341 R17 2.62544 -0.00012 0.00000 -0.00033 -0.00033 2.62510 R18 6.04255 0.00004 0.00000 0.00360 0.00360 6.04614 R19 3.81788 0.00005 0.00000 0.00013 0.00013 3.81801 R20 4.64236 0.00003 0.00000 0.00070 0.00070 4.64306 R21 4.52073 0.00002 0.00000 -0.00038 -0.00038 4.52035 R22 5.05702 0.00001 0.00000 0.00145 0.00145 5.05847 R23 4.52013 0.00000 0.00000 0.00059 0.00059 4.52072 R24 5.24527 -0.00001 0.00000 0.00225 0.00225 5.24751 R25 4.64244 0.00003 0.00000 0.00123 0.00123 4.64368 R26 6.75084 0.00001 0.00000 0.00258 0.00258 6.75342 R27 5.05799 -0.00002 0.00000 -0.00034 -0.00034 5.05765 R28 5.24691 -0.00002 0.00000 -0.00071 -0.00071 5.24621 R29 5.05713 0.00003 0.00000 0.00110 0.00110 5.05823 R30 5.24815 0.00003 0.00000 -0.00038 -0.00038 5.24777 R31 5.43960 0.00000 0.00000 0.00071 0.00071 5.44031 R32 2.03301 0.00000 0.00000 0.00011 0.00011 2.03312 R33 2.03341 -0.00004 0.00000 -0.00005 -0.00005 2.03335 R34 2.03005 -0.00001 0.00000 0.00004 0.00004 2.03008 R35 2.62498 -0.00001 0.00000 0.00043 0.00043 2.62541 R36 2.02993 0.00003 0.00000 0.00000 0.00000 2.02994 R37 2.03328 0.00003 0.00000 0.00004 0.00004 2.03332 R38 2.62564 0.00005 0.00000 -0.00026 -0.00026 2.62537 A1 0.77313 0.00000 0.00000 0.00009 0.00009 0.77322 A2 1.98628 -0.00001 0.00000 0.00007 0.00007 1.98635 A3 2.07673 0.00002 0.00000 0.00059 0.00059 2.07732 A4 2.37476 0.00000 0.00000 -0.00180 -0.00180 2.37296 A5 1.49408 -0.00001 0.00000 -0.00129 -0.00129 1.49279 A6 1.52089 -0.00002 0.00000 -0.00140 -0.00140 1.51949 A7 2.28903 0.00000 0.00000 -0.00164 -0.00164 2.28739 A8 2.07409 0.00000 0.00000 0.00059 0.00059 2.07468 A9 1.14274 0.00000 0.00000 0.00007 0.00007 1.14281 A10 1.68379 0.00000 0.00000 -0.00043 -0.00043 1.68337 A11 2.14154 0.00000 0.00000 -0.00046 -0.00046 2.14108 A12 1.43624 -0.00001 0.00000 -0.00041 -0.00041 1.43583 A13 2.22277 0.00001 0.00000 -0.00043 -0.00043 2.22234 A14 0.70881 0.00001 0.00000 -0.00049 -0.00049 0.70831 A15 1.12420 0.00001 0.00000 -0.00050 -0.00050 1.12370 A16 0.85423 0.00001 0.00000 -0.00042 -0.00042 0.85380 A17 0.76088 0.00002 0.00000 -0.00010 -0.00010 0.76079 A18 0.85945 0.00002 0.00000 -0.00018 -0.00018 0.85927 A19 0.85196 0.00002 0.00000 -0.00020 -0.00020 0.85177 A20 1.98650 0.00000 0.00000 0.00014 0.00014 1.98663 A21 2.07502 0.00001 0.00000 -0.00016 -0.00016 2.07486 A22 1.14164 0.00000 0.00000 0.00086 0.00086 1.14249 A23 1.43539 0.00000 0.00000 0.00040 0.00040 1.43578 A24 2.14062 -0.00001 0.00000 0.00042 0.00042 2.14104 A25 2.07730 -0.00001 0.00000 -0.00045 -0.00045 2.07685 A26 2.37297 -0.00001 0.00000 0.00047 0.00047 2.37344 A27 1.51917 0.00001 0.00000 0.00081 0.00081 1.51998 A28 1.49276 0.00000 0.00000 0.00042 0.00042 1.49318 A29 2.28735 -0.00001 0.00000 0.00050 0.00050 2.28785 A30 2.22231 0.00000 0.00000 -0.00024 -0.00024 2.22207 A31 0.70885 -0.00001 0.00000 -0.00052 -0.00052 0.70833 A32 0.85416 -0.00001 0.00000 -0.00036 -0.00036 0.85379 A33 1.12431 -0.00001 0.00000 -0.00049 -0.00049 1.12382 A34 0.76092 -0.00002 0.00000 -0.00004 -0.00004 0.76087 A35 0.85187 -0.00002 0.00000 -0.00015 -0.00015 0.85172 A36 0.85947 -0.00001 0.00000 -0.00013 -0.00013 0.85934 A37 2.06304 -0.00004 0.00000 -0.00036 -0.00036 2.06268 A38 2.06279 0.00003 0.00000 -0.00004 -0.00004 2.06275 A39 2.39496 0.00000 0.00000 -0.00106 -0.00106 2.39390 A40 1.51501 0.00001 0.00000 -0.00049 -0.00049 1.51452 A41 1.51557 -0.00002 0.00000 -0.00082 -0.00082 1.51475 A42 2.10289 0.00001 0.00000 0.00033 0.00032 2.10322 A43 1.67921 -0.00001 0.00000 0.00028 0.00028 1.67949 A44 1.86611 -0.00001 0.00000 0.00033 0.00033 1.86644 A45 1.67940 0.00002 0.00000 0.00020 0.00020 1.67960 A46 1.86629 0.00002 0.00000 0.00024 0.00024 1.86653 A47 0.63218 0.00000 0.00000 -0.00018 -0.00018 0.63200 A48 0.97515 0.00000 0.00000 -0.00024 -0.00024 0.97492 A49 0.63231 0.00001 0.00000 -0.00031 -0.00031 0.63200 A50 0.97505 0.00001 0.00000 -0.00029 -0.00029 0.97476 A51 0.93501 0.00001 0.00000 -0.00007 -0.00007 0.93494 A52 1.03747 0.00001 0.00000 0.00008 0.00008 1.03756 A53 1.03780 0.00000 0.00000 -0.00011 -0.00011 1.03769 A54 0.95644 0.00000 0.00000 0.00001 0.00001 0.95645 A55 0.77053 0.00000 0.00000 0.00001 0.00001 0.77054 A56 0.77039 0.00001 0.00000 -0.00002 -0.00002 0.77037 A57 0.77351 -0.00001 0.00000 -0.00042 -0.00042 0.77309 A58 0.70838 -0.00002 0.00000 0.00013 0.00013 0.70851 A59 1.12397 -0.00003 0.00000 -0.00002 -0.00002 1.12395 A60 0.85389 -0.00002 0.00000 -0.00010 -0.00010 0.85380 A61 2.37267 -0.00001 0.00000 0.00047 0.00047 2.37314 A62 1.14240 0.00000 0.00000 -0.00032 -0.00032 1.14208 A63 0.76095 -0.00002 0.00000 -0.00016 -0.00016 0.76078 A64 0.85953 -0.00003 0.00000 -0.00016 -0.00016 0.85936 A65 1.49251 0.00002 0.00000 0.00043 0.00043 1.49294 A66 2.14118 -0.00002 0.00000 -0.00045 -0.00045 2.14073 A67 0.85187 -0.00003 0.00000 -0.00022 -0.00022 0.85165 A68 1.51911 0.00001 0.00000 0.00058 0.00058 1.51969 A69 1.43589 0.00000 0.00000 -0.00034 -0.00034 1.43556 A70 2.22194 -0.00001 0.00000 0.00036 0.00036 2.22230 A71 2.28722 -0.00002 0.00000 0.00035 0.00035 2.28757 A72 1.98665 0.00000 0.00000 -0.00002 -0.00002 1.98664 A73 2.07715 0.00000 0.00000 -0.00005 -0.00005 2.07710 A74 2.07503 0.00000 0.00000 -0.00029 -0.00029 2.07474 A75 0.70837 0.00001 0.00000 0.00004 0.00004 0.70842 A76 0.85386 0.00001 0.00000 0.00007 0.00007 0.85393 A77 1.14352 0.00000 0.00000 -0.00084 -0.00084 1.14268 A78 2.37373 0.00001 0.00000 -0.00051 -0.00051 2.37322 A79 0.85179 0.00002 0.00000 0.00004 0.00004 0.85183 A80 1.43663 0.00000 0.00000 -0.00074 -0.00074 1.43589 A81 1.52020 -0.00001 0.00000 -0.00057 -0.00057 1.51963 A82 2.22242 0.00001 0.00000 -0.00005 -0.00005 2.22238 A83 2.28809 0.00001 0.00000 -0.00053 -0.00053 2.28756 A84 1.98628 0.00000 0.00000 0.00022 0.00022 1.98650 A85 2.07433 -0.00001 0.00000 0.00026 0.00026 2.07459 A86 2.07687 0.00001 0.00000 0.00030 0.00030 2.07716 A87 0.63207 0.00001 0.00000 -0.00002 -0.00002 0.63205 A88 0.97473 0.00003 0.00000 0.00015 0.00015 0.97488 A89 0.63200 -0.00001 0.00000 0.00001 0.00001 0.63201 A90 0.97506 -0.00002 0.00000 -0.00019 -0.00019 0.97487 A91 2.39304 0.00001 0.00000 0.00145 0.00145 2.39449 A92 0.93514 -0.00001 0.00000 -0.00025 -0.00025 0.93490 A93 1.03805 -0.00001 0.00000 -0.00041 -0.00041 1.03765 A94 1.67977 0.00001 0.00000 -0.00048 -0.00048 1.67929 A95 1.03757 0.00001 0.00000 0.00001 0.00001 1.03758 A96 0.95660 0.00000 0.00000 -0.00008 -0.00008 0.95652 A97 0.77034 0.00003 0.00000 0.00009 0.00009 0.77043 A98 1.51417 -0.00002 0.00000 0.00103 0.00103 1.51520 A99 1.86667 0.00002 0.00000 -0.00037 -0.00037 1.86630 A100 1.03785 0.00000 0.00000 0.00024 0.00024 1.03809 A101 1.67939 -0.00002 0.00000 0.00004 0.00004 1.67944 A102 0.77076 -0.00003 0.00000 -0.00035 -0.00035 0.77041 A103 1.51351 0.00003 0.00000 0.00156 0.00156 1.51507 A104 1.86645 -0.00002 0.00000 -0.00004 -0.00004 1.86640 A105 2.06259 0.00001 0.00000 0.00032 0.00032 2.06290 A106 2.06273 -0.00001 0.00000 0.00015 0.00015 2.06288 A107 2.10305 0.00000 0.00000 -0.00008 -0.00008 2.10297 D1 2.06535 -0.00001 0.00000 0.00044 0.00044 2.06578 D2 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0.00030 1.80365 D58 -1.90600 -0.00001 0.00000 0.00042 0.00042 -1.90559 D59 1.74016 -0.00001 0.00000 -0.00077 -0.00077 1.73939 D60 2.55014 0.00001 0.00000 -0.00050 -0.00050 2.54963 D61 3.00908 0.00003 0.00000 -0.00053 -0.00053 3.00854 D62 2.15622 0.00001 0.00000 -0.00083 -0.00083 2.15538 D63 2.28884 -0.00002 0.00000 -0.00005 -0.00005 2.28879 D64 3.09881 0.00000 0.00000 0.00021 0.00021 3.09902 D65 -2.72543 0.00002 0.00000 0.00018 0.00018 -2.72525 D66 2.70489 0.00000 0.00000 -0.00011 -0.00011 2.70478 D67 1.26047 -0.00001 0.00000 -0.00013 -0.00013 1.26034 D68 2.07044 0.00001 0.00000 0.00014 0.00014 2.07058 D69 2.52938 0.00003 0.00000 0.00011 0.00011 2.52949 D70 1.67652 0.00001 0.00000 -0.00019 -0.00019 1.67633 D71 2.02967 0.00000 0.00000 -0.00003 -0.00003 2.02964 D72 1.67648 0.00001 0.00000 0.00017 0.00017 1.67665 D73 2.70486 0.00002 0.00000 0.00012 0.00012 2.70498 D74 2.15593 0.00002 0.00000 -0.00004 -0.00004 2.15589 D75 1.25974 0.00000 0.00000 0.00101 0.00101 1.26075 D76 2.28812 0.00000 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3.14136 D95 -1.69814 -0.00002 0.00000 0.00019 0.00019 -1.69795 D96 1.69761 -0.00001 0.00000 0.00005 0.00005 1.69765 D97 3.14137 -0.00001 0.00000 0.00015 0.00015 3.14153 D98 -0.41267 0.00001 0.00000 0.00075 0.00075 -0.41192 D99 -0.05694 0.00002 0.00000 0.00067 0.00067 -0.05626 D100 1.61018 0.00002 0.00000 0.00180 0.00180 1.61198 D101 -1.17558 0.00001 0.00000 0.00058 0.00058 -1.17500 D102 -2.33926 0.00000 0.00000 -0.00040 -0.00040 -2.33965 D103 -1.98352 0.00002 0.00000 -0.00047 -0.00047 -1.98400 D104 -0.31641 0.00001 0.00000 0.00066 0.00066 -0.31575 D105 -3.10216 0.00001 0.00000 -0.00057 -0.00057 -3.10273 D106 1.38749 0.00000 0.00000 0.00026 0.00026 1.38776 D107 1.74322 0.00001 0.00000 0.00019 0.00019 1.74341 D108 -2.87285 0.00001 0.00000 0.00132 0.00132 -2.87153 D109 0.62458 0.00000 0.00000 0.00009 0.00009 0.62468 D110 -0.44126 -0.00002 0.00000 0.00004 0.00004 -0.44122 D111 0.41141 0.00000 0.00000 0.00018 0.00018 0.41159 D112 0.05553 0.00001 0.00000 0.00038 0.00038 0.05591 D113 -1.61072 0.00000 0.00000 -0.00151 -0.00151 -1.61223 D114 1.17501 0.00001 0.00000 -0.00025 -0.00025 1.17476 D115 -2.24222 -0.00002 0.00000 0.00092 0.00092 -2.24130 D116 -1.38954 0.00000 0.00000 0.00106 0.00106 -1.38849 D117 -1.74542 0.00002 0.00000 0.00125 0.00125 -1.74417 D118 2.87151 0.00000 0.00000 -0.00063 -0.00063 2.87088 D119 -0.62595 0.00001 0.00000 0.00063 0.00063 -0.62532 D120 1.48712 -0.00003 0.00000 -0.00057 -0.00057 1.48654 D121 2.33979 0.00000 0.00000 -0.00043 -0.00043 2.33936 D122 1.98392 0.00001 0.00000 -0.00024 -0.00024 1.98368 D123 0.31767 0.00000 0.00000 -0.00212 -0.00212 0.31554 D124 3.10339 0.00001 0.00000 -0.00087 -0.00087 3.10253 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002128 0.001800 NO RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-2.868381D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.441867 -0.044124 1.432833 2 6 0 1.474963 -0.778598 0.898202 3 1 0 1.968080 -0.279174 1.713726 4 1 0 2.005427 -1.637766 0.531421 5 6 0 -0.580787 -1.369984 -0.216944 6 1 0 -0.172739 -2.264149 -0.650470 7 1 0 -1.655184 -1.321480 -0.251172 8 6 0 0.086608 -0.774768 0.846083 9 1 0 1.811980 -0.873254 -2.282036 10 6 0 -0.104838 -0.138879 -1.746612 11 1 0 -0.598024 -0.638041 -2.562325 12 1 0 -0.635167 0.720064 -1.379148 13 6 0 1.950988 0.452149 -0.631578 14 1 0 1.543029 1.346471 -0.198389 15 1 0 3.025315 0.403517 -0.596923 16 6 0 1.283498 -0.142904 -1.694823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.121207 0.000000 3 H 2.437621 1.075949 0.000000 4 H 3.056385 1.074287 1.801392 0.000000 5 C 2.121077 2.412343 3.378473 2.705599 0.000000 6 H 3.056320 2.705581 3.756681 2.556096 1.074234 7 H 2.437140 3.378402 4.251502 3.756669 1.076035 8 C 1.075827 1.389338 2.130342 2.127357 1.389145 9 H 4.423521 3.199446 4.042698 2.921890 3.199481 10 C 3.198662 3.146435 4.036163 3.448089 2.020404 11 H 4.042080 4.036370 4.999829 4.165174 2.457000 12 H 2.920374 3.447456 4.164281 4.022732 2.392065 13 C 3.199036 2.020288 2.456740 2.392337 3.146741 14 H 2.921378 2.392292 2.545501 3.106784 3.448198 15 H 4.042480 2.456906 2.631142 2.545617 4.036541 16 C 3.573356 2.676667 3.479285 2.777041 2.676828 6 7 8 9 10 6 H 0.000000 7 H 1.801584 0.000000 8 C 2.127249 2.129953 0.000000 9 H 2.921593 4.043085 3.573757 0.000000 10 C 2.392261 2.457328 2.676392 2.121361 0.000000 11 H 2.545641 2.631749 3.479175 2.437623 1.076003 12 H 3.106499 2.545715 2.776173 3.056533 1.074273 13 C 3.448021 4.036700 2.676700 2.121327 2.412268 14 H 4.023036 4.165251 2.777002 3.056322 2.705315 15 H 4.164956 5.000223 3.479457 2.437608 3.378437 16 C 2.776865 3.479802 2.878889 1.075883 1.389307 11 12 13 14 15 11 H 0.000000 12 H 1.801593 0.000000 13 C 3.378426 2.705335 0.000000 14 H 3.756407 2.555605 1.074195 0.000000 15 H 4.251616 3.756489 1.075986 1.801435 0.000000 16 C 2.130222 2.127355 1.389288 2.127184 2.130232 16 16 C 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 1 0 -1.803533 0.003647 -1.279871 2 6 0 -0.974367 1.208242 0.256669 3 1 0 -1.295826 2.128561 -0.198681 4 1 0 -0.820297 1.279870 1.317435 5 6 0 -0.979681 -1.204095 0.256878 6 1 0 -0.825553 -1.276221 1.317549 7 1 0 -1.305655 -2.122929 -0.198464 8 6 0 -1.412326 0.002875 -0.277693 9 1 0 1.804186 -0.003919 1.279787 10 6 0 0.974311 -1.208159 -0.256861 11 1 0 1.296012 -2.128561 0.198279 12 1 0 0.819620 -1.279410 -1.317548 13 6 0 0.979605 1.204103 -0.256696 14 1 0 0.825856 1.276187 -1.317385 15 1 0 1.305141 2.123045 0.198625 16 6 0 1.412466 -0.003010 0.277750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907260 4.0341454 2.4718837 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7649224654 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322388 A.U. after 10 cycles Convg = 0.9437D-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 1 -0.000018183 -0.000005304 0.000031462 2 6 -0.000001402 -0.000023262 -0.000069584 3 1 -0.000017077 0.000013268 0.000041773 4 1 -0.000019834 0.000021580 0.000002256 5 6 -0.000062421 -0.000036568 -0.000001663 6 1 -0.000005417 -0.000006418 0.000005210 7 1 0.000031783 -0.000000648 -0.000036544 8 6 0.000108873 0.000044290 0.000076682 9 1 -0.000018083 0.000020028 0.000008795 10 6 0.000043038 0.000010899 -0.000037901 11 1 0.000000301 0.000014740 0.000004529 12 1 0.000014166 -0.000013804 -0.000032325 13 6 0.000008587 -0.000048662 0.000008261 14 1 -0.000010554 0.000025974 0.000029838 15 1 0.000005619 0.000003781 -0.000013732 16 6 -0.000059397 -0.000019895 -0.000017056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108873 RMS 0.000032821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042217 RMS 0.000007027 Search for a saddle point. Step number 28 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 15 16 17 18 19 20 21 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03617 0.00126 0.00191 0.00465 0.00636 Eigenvalues --- 0.00816 0.00858 0.00913 0.00934 0.01015 Eigenvalues --- 0.01074 0.01273 0.01380 0.01459 0.01534 Eigenvalues --- 0.01654 0.01751 0.01897 0.02127 0.02362 Eigenvalues --- 0.03353 0.03984 0.04225 0.04584 0.05105 Eigenvalues --- 0.05498 0.05714 0.05857 0.14637 0.18110 Eigenvalues --- 0.18351 0.20307 0.21149 0.22997 0.23564 Eigenvalues --- 0.24183 0.25060 0.27303 0.29569 0.29924 Eigenvalues --- 0.30495 0.30854 Eigenvectors required to have negative eigenvalues: R19 R9 R20 R25 R11 1 0.30938 -0.27233 0.19451 0.18433 -0.18040 R13 R21 R23 R35 R7 1 -0.17004 0.14245 0.14117 -0.13794 0.12894 RFO step: Lambda0=7.107167386D-09 Lambda=-1.93040111D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013971 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00000 0.00000 0.00002 0.00002 2.03304 R2 6.04460 0.00002 0.00000 0.00127 0.00127 6.04587 R3 6.04530 0.00000 0.00000 0.00062 0.00062 6.04592 R4 6.75266 0.00001 0.00000 0.00077 0.00077 6.75343 R5 2.03325 0.00002 0.00000 0.00009 0.00009 2.03334 R6 2.03011 -0.00002 0.00000 -0.00010 -0.00010 2.03001 R7 2.62547 -0.00002 0.00000 -0.00016 -0.00016 2.62531 R8 6.04608 0.00000 0.00000 0.00052 0.00052 6.04660 R9 3.81779 -0.00001 0.00000 0.00035 0.00035 3.81814 R10 4.52078 0.00000 0.00000 -0.00018 -0.00018 4.52060 R11 4.64288 0.00000 0.00000 0.00030 0.00030 4.64318 R12 5.05817 0.00000 0.00000 0.00033 0.00033 5.05850 R13 4.64257 0.00001 0.00000 0.00092 0.00092 4.64349 R14 5.24785 -0.00001 0.00000 -0.00002 -0.00002 5.24783 R15 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R16 2.03341 -0.00002 0.00000 -0.00009 -0.00009 2.03332 R17 2.62510 0.00004 0.00000 0.00026 0.00026 2.62537 R18 6.04614 -0.00001 0.00000 0.00034 0.00034 6.04648 R19 3.81801 0.00001 0.00000 0.00010 0.00010 3.81811 R20 4.64306 0.00000 0.00000 0.00052 0.00052 4.64358 R21 4.52035 0.00000 0.00000 0.00024 0.00024 4.52059 R22 5.05847 -0.00001 0.00000 -0.00005 -0.00005 5.05843 R23 4.52072 0.00001 0.00000 0.00023 0.00023 4.52095 R24 5.24751 0.00000 0.00000 0.00032 0.00032 5.24783 R25 4.64368 -0.00001 0.00000 -0.00053 -0.00053 4.64314 R26 6.75342 0.00000 0.00000 0.00052 0.00052 6.75394 R27 5.05765 0.00002 0.00000 0.00065 0.00065 5.05830 R28 5.24621 0.00002 0.00000 0.00106 0.00106 5.24727 R29 5.05823 -0.00002 0.00000 0.00008 0.00008 5.05831 R30 5.24777 -0.00001 0.00000 -0.00044 -0.00044 5.24734 R31 5.44031 0.00000 0.00000 0.00026 0.00026 5.44057 R32 2.03312 -0.00001 0.00000 -0.00004 -0.00004 2.03308 R33 2.03335 -0.00001 0.00000 0.00001 0.00001 2.03336 R34 2.03008 -0.00002 0.00000 -0.00008 -0.00008 2.03000 R35 2.62541 -0.00003 0.00000 -0.00011 -0.00011 2.62530 R36 2.02994 0.00003 0.00000 0.00012 0.00012 2.03005 R37 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R38 2.62537 0.00001 0.00000 -0.00002 -0.00002 2.62535 A1 0.77322 0.00000 0.00000 -0.00011 -0.00011 0.77311 A2 1.98635 0.00001 0.00000 0.00016 0.00016 1.98651 A3 2.07732 -0.00001 0.00000 -0.00032 -0.00032 2.07700 A4 2.37296 0.00000 0.00000 0.00027 0.00027 2.37323 A5 1.49279 -0.00001 0.00000 0.00019 0.00019 1.49298 A6 1.51949 0.00001 0.00000 0.00039 0.00039 1.51988 A7 2.28739 0.00000 0.00000 0.00029 0.00029 2.28768 A8 2.07468 0.00000 0.00000 0.00011 0.00011 2.07479 A9 1.14281 0.00000 0.00000 -0.00010 -0.00010 1.14271 A10 1.68337 0.00000 0.00000 -0.00017 -0.00017 1.68320 A11 2.14108 0.00001 0.00000 -0.00010 -0.00010 2.14098 A12 1.43583 0.00000 0.00000 -0.00013 -0.00013 1.43570 A13 2.22234 0.00000 0.00000 -0.00009 -0.00009 2.22225 A14 0.70831 0.00000 0.00000 -0.00011 -0.00011 0.70820 A15 1.12370 0.00001 0.00000 -0.00003 -0.00003 1.12367 A16 0.85380 0.00000 0.00000 -0.00012 -0.00012 0.85369 A17 0.76079 0.00000 0.00000 0.00001 0.00001 0.76080 A18 0.85927 0.00001 0.00000 0.00004 0.00004 0.85931 A19 0.85177 0.00000 0.00000 -0.00007 -0.00007 0.85170 A20 1.98663 0.00000 0.00000 -0.00013 -0.00013 1.98650 A21 2.07486 0.00000 0.00000 -0.00011 -0.00011 2.07474 A22 1.14249 0.00000 0.00000 0.00024 0.00024 1.14274 A23 1.43578 0.00000 0.00000 0.00003 0.00003 1.43581 A24 2.14104 0.00000 0.00000 0.00002 0.00002 2.14106 A25 2.07685 0.00001 0.00000 0.00026 0.00026 2.07712 A26 2.37344 -0.00001 0.00000 -0.00042 -0.00042 2.37302 A27 1.51998 0.00000 0.00000 -0.00026 -0.00026 1.51972 A28 1.49318 0.00000 0.00000 -0.00031 -0.00031 1.49287 A29 2.28785 -0.00001 0.00000 -0.00036 -0.00036 2.28749 A30 2.22207 -0.00001 0.00000 0.00012 0.00012 2.22219 A31 0.70833 -0.00001 0.00000 -0.00012 -0.00012 0.70821 A32 0.85379 -0.00001 0.00000 -0.00016 -0.00016 0.85363 A33 1.12382 -0.00001 0.00000 -0.00015 -0.00015 1.12366 A34 0.76087 0.00000 0.00000 -0.00010 -0.00010 0.76077 A35 0.85172 -0.00001 0.00000 -0.00008 -0.00008 0.85163 A36 0.85934 -0.00001 0.00000 -0.00005 -0.00005 0.85928 A37 2.06268 0.00002 0.00000 0.00012 0.00012 2.06281 A38 2.06275 -0.00001 0.00000 0.00003 0.00003 2.06279 A39 2.39390 0.00000 0.00000 0.00030 0.00030 2.39420 A40 1.51452 0.00000 0.00000 0.00049 0.00049 1.51501 A41 1.51475 0.00000 0.00000 0.00028 0.00028 1.51503 A42 2.10322 0.00000 0.00000 -0.00005 -0.00005 2.10317 A43 1.67949 -0.00001 0.00000 -0.00001 -0.00001 1.67948 A44 1.86644 -0.00001 0.00000 0.00001 0.00001 1.86645 A45 1.67960 0.00000 0.00000 -0.00014 -0.00014 1.67946 A46 1.86653 0.00000 0.00000 -0.00007 -0.00007 1.86646 A47 0.63200 -0.00001 0.00000 -0.00010 -0.00010 0.63190 A48 0.97492 -0.00001 0.00000 -0.00019 -0.00019 0.97473 A49 0.63200 0.00000 0.00000 -0.00008 -0.00008 0.63192 A50 0.97476 0.00000 0.00000 -0.00001 -0.00001 0.97475 A51 0.93494 0.00000 0.00000 -0.00006 -0.00006 0.93489 A52 1.03756 0.00000 0.00000 0.00008 0.00008 1.03763 A53 1.03769 -0.00001 0.00000 -0.00007 -0.00007 1.03762 A54 0.95645 0.00000 0.00000 0.00008 0.00008 0.95653 A55 0.77054 -0.00001 0.00000 -0.00013 -0.00013 0.77041 A56 0.77037 0.00001 0.00000 0.00007 0.00007 0.77043 A57 0.77309 0.00000 0.00000 -0.00005 -0.00005 0.77304 A58 0.70851 0.00000 0.00000 -0.00018 -0.00018 0.70833 A59 1.12395 0.00000 0.00000 -0.00021 -0.00021 1.12374 A60 0.85380 0.00000 0.00000 -0.00003 -0.00003 0.85376 A61 2.37314 0.00000 0.00000 0.00020 0.00020 2.37335 A62 1.14208 0.00000 0.00000 0.00036 0.00036 1.14244 A63 0.76078 0.00000 0.00000 -0.00002 -0.00002 0.76076 A64 0.85936 0.00000 0.00000 -0.00007 -0.00007 0.85929 A65 1.49294 0.00000 0.00000 0.00016 0.00016 1.49310 A66 2.14073 0.00000 0.00000 0.00007 0.00007 2.14080 A67 0.85165 0.00000 0.00000 0.00007 0.00007 0.85172 A68 1.51969 0.00000 0.00000 0.00023 0.00023 1.51992 A69 1.43556 0.00000 0.00000 0.00005 0.00005 1.43561 A70 2.22230 0.00000 0.00000 0.00003 0.00003 2.22234 A71 2.28757 0.00000 0.00000 0.00021 0.00021 2.28778 A72 1.98664 0.00000 0.00000 -0.00008 -0.00008 1.98656 A73 2.07710 0.00000 0.00000 -0.00010 -0.00010 2.07700 A74 2.07474 0.00000 0.00000 -0.00001 -0.00001 2.07473 A75 0.70842 0.00000 0.00000 -0.00010 -0.00010 0.70831 A76 0.85393 0.00000 0.00000 -0.00022 -0.00022 0.85371 A77 1.14268 0.00000 0.00000 -0.00021 -0.00021 1.14247 A78 2.37322 0.00000 0.00000 -0.00011 -0.00011 2.37311 A79 0.85183 0.00000 0.00000 -0.00018 -0.00018 0.85165 A80 1.43589 -0.00001 0.00000 -0.00033 -0.00033 1.43555 A81 1.51963 0.00000 0.00000 0.00011 0.00011 1.51973 A82 2.22238 0.00001 0.00000 -0.00008 -0.00008 2.22229 A83 2.28756 0.00000 0.00000 -0.00004 -0.00004 2.28752 A84 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A85 2.07459 0.00001 0.00000 0.00018 0.00018 2.07477 A86 2.07716 0.00000 0.00000 -0.00002 -0.00002 2.07714 A87 0.63205 0.00000 0.00000 -0.00009 -0.00009 0.63196 A88 0.97488 0.00000 0.00000 -0.00011 -0.00011 0.97477 A89 0.63201 0.00000 0.00000 -0.00004 -0.00004 0.63196 A90 0.97487 0.00000 0.00000 -0.00010 -0.00010 0.97477 A91 2.39449 0.00000 0.00000 0.00013 0.00013 2.39462 A92 0.93490 0.00000 0.00000 -0.00002 -0.00002 0.93488 A93 1.03765 0.00000 0.00000 -0.00007 -0.00007 1.03758 A94 1.67929 0.00000 0.00000 0.00011 0.00011 1.67940 A95 1.03758 0.00000 0.00000 0.00001 0.00001 1.03759 A96 0.95652 0.00000 0.00000 -0.00003 -0.00003 0.95649 A97 0.77043 -0.00001 0.00000 -0.00004 -0.00004 0.77039 A98 1.51520 0.00000 0.00000 0.00017 0.00017 1.51537 A99 1.86630 0.00000 0.00000 0.00007 0.00007 1.86637 A100 1.03809 0.00000 0.00000 0.00000 0.00000 1.03809 A101 1.67944 0.00000 0.00000 -0.00002 -0.00002 1.67941 A102 0.77041 0.00001 0.00000 -0.00002 -0.00002 0.77039 A103 1.51507 0.00000 0.00000 0.00027 0.00027 1.51534 A104 1.86640 0.00000 0.00000 -0.00005 -0.00005 1.86635 A105 2.06290 0.00000 0.00000 -0.00005 -0.00005 2.06285 A106 2.06288 -0.00001 0.00000 -0.00001 -0.00001 2.06286 A107 2.10297 0.00000 0.00000 0.00015 0.00015 2.10312 D1 2.06578 0.00000 0.00000 0.00017 0.00017 2.06595 D2 1.80387 0.00000 0.00000 0.00014 0.00014 1.80401 D3 2.67001 0.00000 0.00000 0.00026 0.00026 2.67028 D4 2.70620 0.00000 0.00000 -0.00018 -0.00018 2.70602 D5 -1.83919 0.00000 0.00000 0.00000 0.00000 -1.83919 D6 -2.06605 0.00000 0.00000 0.00005 0.00005 -2.06599 D7 -2.67034 0.00000 0.00000 0.00006 0.00006 -2.67029 D8 1.83905 0.00001 0.00000 0.00020 0.00020 1.83925 D9 -2.70598 0.00000 0.00000 0.00004 0.00004 -2.70593 D10 0.31593 0.00000 0.00000 -0.00018 -0.00018 0.31575 D11 3.10259 0.00000 0.00000 0.00016 0.00016 3.10275 D12 2.33919 0.00001 0.00000 0.00034 0.00034 2.33953 D13 1.98337 0.00001 0.00000 0.00046 0.00046 1.98383 D14 2.87138 0.00000 0.00000 -0.00022 -0.00022 2.87117 D15 -0.62514 0.00000 0.00000 0.00012 0.00012 -0.62502 D16 -1.38855 0.00000 0.00000 0.00030 0.00030 -1.38825 D17 -1.74436 0.00001 0.00000 0.00042 0.00042 -1.74394 D18 -1.61175 0.00000 0.00000 -0.00037 -0.00037 -1.61212 D19 1.17491 0.00000 0.00000 -0.00004 -0.00004 1.17487 D20 0.41150 0.00001 0.00000 0.00015 0.00015 0.41165 D21 0.05569 0.00001 0.00000 0.00026 0.00026 0.05595 D22 -2.70598 0.00000 0.00000 0.00013 0.00013 -2.70585 D23 1.83907 -0.00001 0.00000 0.00008 0.00008 1.83915 D24 -2.06612 -0.00001 0.00000 0.00009 0.00009 -2.06603 D25 -1.80412 0.00000 0.00000 0.00008 0.00008 -1.80403 D26 -2.67045 -0.00001 0.00000 0.00006 0.00006 -2.67038 D27 2.59083 0.00000 0.00000 0.00002 0.00002 2.59085 D28 1.90520 0.00000 0.00000 0.00009 0.00009 1.90529 D29 -1.73989 0.00001 0.00000 0.00020 0.00020 -1.73970 D30 -2.55007 0.00000 0.00000 0.00027 0.00027 -2.54980 D31 -3.00894 0.00000 0.00000 0.00026 0.00026 -3.00868 D32 -2.15554 0.00000 0.00000 0.00010 0.00010 -2.15544 D33 -1.26091 0.00000 0.00000 0.00003 0.00003 -1.26088 D34 -2.07108 0.00000 0.00000 0.00010 0.00010 -2.07098 D35 -2.52996 0.00000 0.00000 0.00009 0.00009 -2.52986 D36 -1.67656 0.00000 0.00000 -0.00007 -0.00007 -1.67662 D37 -2.28924 0.00000 0.00000 0.00000 0.00000 -2.28924 D38 -3.09941 -0.00001 0.00000 0.00007 0.00007 -3.09934 D39 2.72490 0.00000 0.00000 0.00006 0.00006 2.72497 D40 -2.70488 0.00000 0.00000 -0.00010 -0.00010 -2.70498 D41 -2.87176 0.00000 0.00000 0.00065 0.00065 -2.87111 D42 0.62478 0.00000 0.00000 0.00030 0.00030 0.62507 D43 1.38795 0.00000 0.00000 0.00034 0.00034 1.38829 D44 1.74363 0.00000 0.00000 0.00035 0.00035 1.74398 D45 -0.31624 0.00001 0.00000 0.00065 0.00065 -0.31559 D46 -3.10288 0.00001 0.00000 0.00029 0.00029 -3.10259 D47 -2.33971 0.00001 0.00000 0.00033 0.00033 -2.33937 D48 -1.98403 0.00001 0.00000 0.00034 0.00034 -1.98369 D49 1.61148 0.00001 0.00000 0.00062 0.00062 1.61211 D50 -1.17516 0.00000 0.00000 0.00027 0.00027 -1.17489 D51 -0.41199 0.00000 0.00000 0.00031 0.00031 -0.41168 D52 -0.05631 0.00001 0.00000 0.00032 0.00032 -0.05599 D53 -1.83927 0.00000 0.00000 0.00019 0.00019 -1.83908 D54 2.70581 0.00000 0.00000 0.00002 0.00002 2.70584 D55 2.06568 0.00000 0.00000 0.00029 0.00029 2.06597 D56 2.67001 0.00000 0.00000 0.00028 0.00028 2.67029 D57 1.80365 0.00000 0.00000 0.00032 0.00032 1.80397 D58 -1.90559 0.00000 0.00000 0.00023 0.00023 -1.90536 D59 1.73939 0.00001 0.00000 0.00039 0.00039 1.73979 D60 2.54963 0.00000 0.00000 0.00025 0.00025 2.54988 D61 3.00854 0.00000 0.00000 0.00021 0.00021 3.00875 D62 2.15538 0.00001 0.00000 0.00019 0.00019 2.15557 D63 2.28879 0.00000 0.00000 0.00039 0.00039 2.28918 D64 3.09902 0.00000 0.00000 0.00025 0.00025 3.09927 D65 -2.72525 0.00000 0.00000 0.00021 0.00021 -2.72504 D66 2.70478 0.00000 0.00000 0.00019 0.00019 2.70496 D67 1.26034 0.00000 0.00000 0.00047 0.00047 1.26081 D68 2.07058 0.00000 0.00000 0.00033 0.00033 2.07091 D69 2.52949 -0.00001 0.00000 0.00029 0.00029 2.52978 D70 1.67633 0.00000 0.00000 0.00026 0.00026 1.67660 D71 2.02964 0.00000 0.00000 -0.00021 -0.00021 2.02943 D72 1.67665 0.00000 0.00000 0.00001 0.00001 1.67665 D73 2.70498 -0.00001 0.00000 -0.00002 -0.00002 2.70496 D74 2.15589 0.00000 0.00000 -0.00036 -0.00036 2.15553 D75 1.26075 0.00001 0.00000 0.00026 0.00026 1.26101 D76 2.28909 -0.00001 0.00000 0.00023 0.00023 2.28932 D77 1.74000 0.00000 0.00000 -0.00011 -0.00011 1.73989 D78 2.07084 0.00001 0.00000 0.00015 0.00015 2.07099 D79 3.09918 -0.00001 0.00000 0.00012 0.00012 3.09930 D80 2.55009 0.00000 0.00000 -0.00022 -0.00022 2.54987 D81 2.52973 0.00001 0.00000 0.00017 0.00017 2.52990 D82 -2.72512 0.00000 0.00000 0.00014 0.00014 -2.72498 D83 3.00898 0.00001 0.00000 -0.00020 -0.00020 3.00877 D84 0.90270 0.00000 0.00000 0.00012 0.00012 0.90281 D85 -2.70490 0.00000 0.00000 -0.00008 -0.00008 -2.70497 D86 -2.15544 0.00000 0.00000 -0.00013 -0.00013 -2.15558 D87 -2.28936 -0.00001 0.00000 -0.00002 -0.00002 -2.28937 D88 -1.73990 0.00000 0.00000 -0.00007 -0.00007 -1.73998 D89 -3.09945 0.00000 0.00000 0.00011 0.00011 -3.09934 D90 -2.54999 0.00000 0.00000 0.00005 0.00005 -2.54995 D91 2.72474 0.00000 0.00000 0.00019 0.00019 2.72494 D92 -3.00899 0.00001 0.00000 0.00013 0.00013 -3.00885 D93 -0.90275 0.00000 0.00000 -0.00014 -0.00014 -0.90289 D94 3.14136 0.00000 0.00000 0.00020 0.00020 3.14156 D95 -1.69795 0.00000 0.00000 0.00021 0.00021 -1.69774 D96 1.69765 0.00000 0.00000 0.00001 0.00001 1.69766 D97 3.14153 0.00000 0.00000 0.00002 0.00002 3.14155 D98 -0.41192 -0.00001 0.00000 0.00024 0.00024 -0.41168 D99 -0.05626 -0.00001 0.00000 0.00024 0.00024 -0.05602 D100 1.61198 0.00000 0.00000 0.00046 0.00046 1.61245 D101 -1.17500 0.00000 0.00000 0.00020 0.00020 -1.17480 D102 -2.33965 0.00000 0.00000 -0.00003 -0.00003 -2.33968 D103 -1.98400 0.00000 0.00000 -0.00003 -0.00003 -1.98403 D104 -0.31575 0.00000 0.00000 0.00019 0.00019 -0.31556 D105 -3.10273 0.00000 0.00000 -0.00007 -0.00007 -3.10280 D106 1.38776 0.00000 0.00000 0.00033 0.00033 1.38809 D107 1.74341 0.00000 0.00000 0.00033 0.00033 1.74374 D108 -2.87153 0.00000 0.00000 0.00055 0.00055 -2.87097 D109 0.62468 0.00000 0.00000 0.00029 0.00029 0.62497 D110 -0.44122 0.00000 0.00000 -0.00005 -0.00005 -0.44127 D111 0.41159 -0.00001 0.00000 -0.00002 -0.00002 0.41157 D112 0.05591 -0.00001 0.00000 -0.00001 -0.00001 0.05590 D113 -1.61223 -0.00001 0.00000 -0.00030 -0.00030 -1.61253 D114 1.17476 0.00000 0.00000 -0.00005 -0.00005 1.17471 D115 -2.24130 0.00000 0.00000 0.00033 0.00033 -2.24097 D116 -1.38849 0.00000 0.00000 0.00036 0.00036 -1.38812 D117 -1.74417 0.00000 0.00000 0.00037 0.00037 -1.74380 D118 2.87088 0.00000 0.00000 0.00008 0.00008 2.87096 D119 -0.62532 0.00000 0.00000 0.00033 0.00033 -0.62499 D120 1.48654 0.00001 0.00000 0.00002 0.00002 1.48657 D121 2.33936 0.00000 0.00000 0.00005 0.00005 2.33941 D122 1.98368 0.00000 0.00000 0.00006 0.00006 1.98374 D123 0.31554 0.00000 0.00000 -0.00023 -0.00023 0.31531 D124 3.10253 0.00001 0.00000 0.00002 0.00002 3.10255 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001008 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-9.296707D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,10) 3.1987 -DE/DX = 0.0 ! ! R3 R(1,13) 3.199 -DE/DX = 0.0 ! ! R4 R(1,16) 3.5734 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0759 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0743 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3893 -DE/DX = 0.0 ! ! R8 R(2,9) 3.1994 -DE/DX = 0.0 ! ! R9 R(2,13) 2.0203 -DE/DX = 0.0 ! ! R10 R(2,14) 2.3923 -DE/DX = 0.0 ! ! R11 R(2,15) 2.4569 -DE/DX = 0.0 ! ! R12 R(2,16) 2.6767 -DE/DX = 0.0 ! ! R13 R(3,13) 2.4567 -DE/DX = 0.0 ! ! R14 R(4,16) 2.777 -DE/DX = 0.0 ! ! R15 R(5,6) 1.0742 -DE/DX = 0.0 ! ! R16 R(5,7) 1.076 -DE/DX = 0.0 ! ! R17 R(5,8) 1.3891 -DE/DX = 0.0 ! ! R18 R(5,9) 3.1995 -DE/DX = 0.0 ! ! R19 R(5,10) 2.0204 -DE/DX = 0.0 ! ! R20 R(5,11) 2.457 -DE/DX = 0.0 ! ! R21 R(5,12) 2.3921 -DE/DX = 0.0 ! ! R22 R(5,16) 2.6768 -DE/DX = 0.0 ! ! R23 R(6,10) 2.3923 -DE/DX = 0.0 ! ! R24 R(6,16) 2.7769 -DE/DX = 0.0 ! ! R25 R(7,10) 2.4573 -DE/DX = 0.0 ! ! R26 R(8,9) 3.5738 -DE/DX = 0.0 ! ! R27 R(8,10) 2.6764 -DE/DX = 0.0 ! ! R28 R(8,12) 2.7762 -DE/DX = 0.0 ! ! R29 R(8,13) 2.6767 -DE/DX = 0.0 ! ! R30 R(8,14) 2.777 -DE/DX = 0.0 ! ! R31 R(8,16) 2.8789 -DE/DX = 0.0 ! ! R32 R(9,16) 1.0759 -DE/DX = 0.0 ! ! R33 R(10,11) 1.076 -DE/DX = 0.0 ! ! R34 R(10,12) 1.0743 -DE/DX = 0.0 ! ! R35 R(10,16) 1.3893 -DE/DX = 0.0 ! ! R36 R(13,14) 1.0742 -DE/DX = 0.0 ! ! R37 R(13,15) 1.076 -DE/DX = 0.0 ! ! R38 R(13,16) 1.3893 -DE/DX = 0.0 ! ! A1 A(10,1,13) 44.3024 -DE/DX = 0.0 ! ! A2 A(3,2,4) 113.8096 -DE/DX = 0.0 ! ! A3 A(3,2,8) 119.0216 -DE/DX = 0.0 ! ! A4 A(3,2,9) 135.9607 -DE/DX = 0.0 ! ! A5 A(3,2,14) 85.5307 -DE/DX = 0.0 ! ! A6 A(3,2,15) 87.0603 -DE/DX = 0.0 ! ! A7 A(3,2,16) 131.0576 -DE/DX = 0.0 ! ! A8 A(4,2,8) 118.8704 -DE/DX = 0.0 ! ! A9 A(4,2,9) 65.478 -DE/DX = 0.0 ! ! A10 A(4,2,13) 96.45 -DE/DX = 0.0 ! ! A11 A(4,2,14) 122.675 -DE/DX = 0.0 ! ! A12 A(4,2,15) 82.2669 -DE/DX = 0.0 ! ! A13 A(8,2,15) 127.3309 -DE/DX = 0.0 ! ! A14 A(9,2,13) 40.5834 -DE/DX = 0.0 ! ! A15 A(9,2,14) 64.3832 -DE/DX = 0.0 ! ! A16 A(9,2,15) 48.9193 -DE/DX = 0.0 ! ! A17 A(14,2,15) 43.5898 -DE/DX = 0.0 ! ! A18 A(14,2,16) 49.2324 -DE/DX = 0.0 ! ! A19 A(15,2,16) 48.8027 -DE/DX = 0.0 ! ! A20 A(6,5,7) 113.8257 -DE/DX = 0.0 ! ! A21 A(6,5,8) 118.8805 -DE/DX = 0.0 ! ! A22 A(6,5,9) 65.4601 -DE/DX = 0.0 ! ! A23 A(6,5,11) 82.2643 -DE/DX = 0.0 ! ! A24 A(6,5,12) 122.6727 -DE/DX = 0.0 ! ! A25 A(7,5,8) 118.9949 -DE/DX = 0.0 ! ! A26 A(7,5,9) 135.9879 -DE/DX = 0.0 ! ! A27 A(7,5,11) 87.0883 -DE/DX = 0.0 ! ! A28 A(7,5,12) 85.5529 -DE/DX = 0.0 ! ! A29 A(7,5,16) 131.0842 -DE/DX = 0.0 ! ! A30 A(8,5,11) 127.3153 -DE/DX = 0.0 ! ! A31 A(9,5,10) 40.5843 -DE/DX = 0.0 ! ! A32 A(9,5,11) 48.9188 -DE/DX = 0.0 ! ! A33 A(9,5,12) 64.3899 -DE/DX = 0.0 ! ! A34 A(11,5,12) 43.5948 -DE/DX = 0.0 ! ! A35 A(11,5,16) 48.7997 -DE/DX = 0.0 ! ! A36 A(12,5,16) 49.2363 -DE/DX = 0.0 ! ! A37 A(1,8,2) 118.1831 -DE/DX = 0.0 ! ! A38 A(1,8,5) 118.1871 -DE/DX = 0.0 ! ! A39 A(1,8,9) 137.1604 -DE/DX = 0.0 ! ! A40 A(1,8,12) 86.7759 -DE/DX = 0.0 ! ! A41 A(1,8,14) 86.7889 -DE/DX = 0.0 ! ! A42 A(2,8,5) 120.5055 -DE/DX = 0.0 ! ! A43 A(2,8,10) 96.2275 -DE/DX = 0.0 ! ! A44 A(2,8,12) 106.9393 -DE/DX = 0.0 ! ! A45 A(5,8,13) 96.2339 -DE/DX = 0.0 ! ! A46 A(5,8,14) 106.9446 -DE/DX = 0.0 ! ! A47 A(9,8,10) 36.2109 -DE/DX = 0.0 ! ! A48 A(9,8,12) 55.8586 -DE/DX = 0.0 ! ! A49 A(9,8,13) 36.2108 -DE/DX = 0.0 ! ! A50 A(9,8,14) 55.8496 -DE/DX = 0.0 ! ! A51 A(10,8,13) 53.5683 -DE/DX = 0.0 ! ! A52 A(10,8,14) 59.4477 -DE/DX = 0.0 ! ! A53 A(12,8,13) 59.4552 -DE/DX = 0.0 ! ! A54 A(12,8,14) 54.8008 -DE/DX = 0.0 ! ! A55 A(12,8,16) 44.1487 -DE/DX = 0.0 ! ! A56 A(14,8,16) 44.1389 -DE/DX = 0.0 ! ! A57 A(2,9,5) 44.2949 -DE/DX = 0.0 ! ! A58 A(1,10,5) 40.5947 -DE/DX = 0.0 ! ! A59 A(1,10,6) 64.3976 -DE/DX = 0.0 ! ! A60 A(1,10,7) 48.9189 -DE/DX = 0.0 ! ! A61 A(1,10,11) 135.9711 -DE/DX = 0.0 ! ! A62 A(1,10,12) 65.4363 -DE/DX = 0.0 ! ! A63 A(6,10,7) 43.5896 -DE/DX = 0.0 ! ! A64 A(6,10,8) 49.2379 -DE/DX = 0.0 ! ! A65 A(6,10,11) 85.5392 -DE/DX = 0.0 ! ! A66 A(6,10,12) 122.6549 -DE/DX = 0.0 ! ! A67 A(7,10,8) 48.7958 -DE/DX = 0.0 ! ! A68 A(7,10,11) 87.0719 -DE/DX = 0.0 ! ! A69 A(7,10,12) 82.2512 -DE/DX = 0.0 ! ! A70 A(7,10,16) 127.3287 -DE/DX = 0.0 ! ! A71 A(8,10,11) 131.068 -DE/DX = 0.0 ! ! A72 A(11,10,12) 113.8259 -DE/DX = 0.0 ! ! A73 A(11,10,16) 119.0089 -DE/DX = 0.0 ! ! A74 A(12,10,16) 118.8739 -DE/DX = 0.0 ! ! A75 A(1,13,2) 40.5893 -DE/DX = 0.0 ! ! A76 A(1,13,3) 48.9265 -DE/DX = 0.0 ! ! A77 A(1,13,14) 65.4708 -DE/DX = 0.0 ! ! A78 A(1,13,15) 135.9756 -DE/DX = 0.0 ! ! A79 A(3,13,8) 48.8063 -DE/DX = 0.0 ! ! A80 A(3,13,14) 82.2703 -DE/DX = 0.0 ! ! A81 A(3,13,15) 87.0682 -DE/DX = 0.0 ! ! A82 A(3,13,16) 127.3328 -DE/DX = 0.0 ! ! A83 A(8,13,15) 131.0677 -DE/DX = 0.0 ! ! A84 A(14,13,15) 113.8183 -DE/DX = 0.0 ! ! A85 A(14,13,16) 118.8654 -DE/DX = 0.0 ! ! A86 A(15,13,16) 119.0127 -DE/DX = 0.0 ! ! A87 A(1,16,2) 36.2139 -DE/DX = 0.0 ! ! A88 A(1,16,4) 55.8564 -DE/DX = 0.0 ! ! A89 A(1,16,5) 36.2115 -DE/DX = 0.0 ! ! A90 A(1,16,6) 55.856 -DE/DX = 0.0 ! ! A91 A(1,16,9) 137.1942 -DE/DX = 0.0 ! ! A92 A(2,16,5) 53.5658 -DE/DX = 0.0 ! ! A93 A(2,16,6) 59.4528 -DE/DX = 0.0 ! ! A94 A(2,16,10) 96.2163 -DE/DX = 0.0 ! ! A95 A(4,16,5) 59.4491 -DE/DX = 0.0 ! ! A96 A(4,16,6) 54.8044 -DE/DX = 0.0 ! ! A97 A(4,16,8) 44.1424 -DE/DX = 0.0 ! ! A98 A(4,16,9) 86.8147 -DE/DX = 0.0 ! ! A99 A(4,16,10) 106.9313 -DE/DX = 0.0 ! ! A100 A(4,16,13) 59.4782 -DE/DX = 0.0 ! ! A101 A(5,16,13) 96.2246 -DE/DX = 0.0 ! ! A102 A(6,16,8) 44.1413 -DE/DX = 0.0 ! ! A103 A(6,16,9) 86.8072 -DE/DX = 0.0 ! ! A104 A(6,16,13) 106.937 -DE/DX = 0.0 ! ! A105 A(9,16,10) 118.1957 -DE/DX = 0.0 ! ! A106 A(9,16,13) 118.1942 -DE/DX = 0.0 ! ! A107 A(10,16,13) 120.4913 -DE/DX = 0.0 ! ! D1 D(13,1,10,5) 118.3607 -DE/DX = 0.0 ! ! D2 D(13,1,10,6) 103.3544 -DE/DX = 0.0 ! ! D3 D(13,1,10,7) 152.9804 -DE/DX = 0.0 ! ! D4 D(13,1,10,11) 155.054 -DE/DX = 0.0 ! ! D5 D(13,1,10,12) -105.3778 -DE/DX = 0.0 ! ! D6 D(10,1,13,2) -118.3759 -DE/DX = 0.0 ! ! D7 D(10,1,13,3) -152.9994 -DE/DX = 0.0 ! ! D8 D(10,1,13,14) 105.3696 -DE/DX = 0.0 ! ! D9 D(10,1,13,15) -155.0411 -DE/DX = 0.0 ! ! D10 D(3,2,8,1) 18.1015 -DE/DX = 0.0 ! ! D11 D(3,2,8,5) 177.7653 -DE/DX = 0.0 ! ! D12 D(3,2,8,10) 134.0255 -DE/DX = 0.0 ! ! D13 D(3,2,8,12) 113.6389 -DE/DX = 0.0 ! ! D14 D(4,2,8,1) 164.5182 -DE/DX = 0.0 ! ! D15 D(4,2,8,5) -35.818 -DE/DX = 0.0 ! ! D16 D(4,2,8,10) -79.5578 -DE/DX = 0.0 ! ! D17 D(4,2,8,12) -99.9445 -DE/DX = 0.0 ! ! D18 D(15,2,8,1) -92.3466 -DE/DX = 0.0 ! ! D19 D(15,2,8,5) 67.3172 -DE/DX = 0.0 ! ! D20 D(15,2,8,10) 23.5773 -DE/DX = 0.0 ! ! D21 D(15,2,8,12) 3.1907 -DE/DX = 0.0 ! ! D22 D(3,2,9,5) -155.0412 -DE/DX = 0.0 ! ! D23 D(4,2,9,5) 105.371 -DE/DX = 0.0 ! ! D24 D(13,2,9,5) -118.3798 -DE/DX = 0.0 ! ! D25 D(14,2,9,5) -103.3684 -DE/DX = 0.0 ! ! D26 D(15,2,9,5) -153.0054 -DE/DX = 0.0 ! ! D27 D(4,2,13,1) 148.4435 -DE/DX = 0.0 ! ! D28 D(9,2,13,1) 109.16 -DE/DX = 0.0 ! ! D29 D(3,2,16,1) -99.6886 -DE/DX = 0.0 ! ! D30 D(3,2,16,5) -146.1082 -DE/DX = 0.0 ! ! D31 D(3,2,16,6) -172.3996 -DE/DX = 0.0 ! ! D32 D(3,2,16,10) -123.5034 -DE/DX = 0.0 ! ! D33 D(14,2,16,1) -72.2447 -DE/DX = 0.0 ! ! D34 D(14,2,16,5) -118.6643 -DE/DX = 0.0 ! ! D35 D(14,2,16,6) -144.9558 -DE/DX = 0.0 ! ! D36 D(14,2,16,10) -96.0595 -DE/DX = 0.0 ! ! D37 D(15,2,16,1) -131.1636 -DE/DX = 0.0 ! ! D38 D(15,2,16,5) -177.5833 -DE/DX = 0.0 ! ! D39 D(15,2,16,6) 156.1253 -DE/DX = 0.0 ! ! D40 D(15,2,16,10) -154.9785 -DE/DX = 0.0 ! ! D41 D(6,5,8,1) -164.54 -DE/DX = 0.0 ! ! D42 D(6,5,8,2) 35.797 -DE/DX = 0.0 ! ! D43 D(6,5,8,13) 79.5237 -DE/DX = 0.0 ! ! D44 D(6,5,8,14) 99.9028 -DE/DX = 0.0 ! ! D45 D(7,5,8,1) -18.1191 -DE/DX = 0.0 ! ! D46 D(7,5,8,2) -177.7821 -DE/DX = 0.0 ! ! D47 D(7,5,8,13) -134.0554 -DE/DX = 0.0 ! ! D48 D(7,5,8,14) -113.6763 -DE/DX = 0.0 ! ! D49 D(11,5,8,1) 92.3311 -DE/DX = 0.0 ! ! D50 D(11,5,8,2) -67.3319 -DE/DX = 0.0 ! ! D51 D(11,5,8,13) -23.6052 -DE/DX = 0.0 ! ! D52 D(11,5,8,14) -3.2262 -DE/DX = 0.0 ! ! D53 D(6,5,9,2) -105.3822 -DE/DX = 0.0 ! ! D54 D(7,5,9,2) 155.0317 -DE/DX = 0.0 ! ! D55 D(10,5,9,2) 118.3548 -DE/DX = 0.0 ! ! D56 D(11,5,9,2) 152.9801 -DE/DX = 0.0 ! ! D57 D(12,5,9,2) 103.3414 -DE/DX = 0.0 ! ! D58 D(9,5,10,1) -109.1822 -DE/DX = 0.0 ! ! D59 D(7,5,16,1) 99.66 -DE/DX = 0.0 ! ! D60 D(7,5,16,2) 146.0831 -DE/DX = 0.0 ! ! D61 D(7,5,16,4) 172.3768 -DE/DX = 0.0 ! ! D62 D(7,5,16,13) 123.4944 -DE/DX = 0.0 ! ! D63 D(11,5,16,1) 131.1379 -DE/DX = 0.0 ! ! D64 D(11,5,16,2) 177.561 -DE/DX = 0.0 ! ! D65 D(11,5,16,4) -156.1453 -DE/DX = 0.0 ! ! D66 D(11,5,16,13) 154.9723 -DE/DX = 0.0 ! ! D67 D(12,5,16,1) 72.2124 -DE/DX = 0.0 ! ! D68 D(12,5,16,2) 118.6355 -DE/DX = 0.0 ! ! D69 D(12,5,16,4) 144.9292 -DE/DX = 0.0 ! ! D70 D(12,5,16,13) 96.0468 -DE/DX = 0.0 ! ! D71 D(5,6,10,16) 116.2897 -DE/DX = 0.0 ! ! D72 D(2,8,10,6) 96.0648 -DE/DX = 0.0 ! ! D73 D(2,8,10,7) 154.9839 -DE/DX = 0.0 ! ! D74 D(2,8,10,11) 123.5235 -DE/DX = 0.0 ! ! D75 D(9,8,10,6) 72.2359 -DE/DX = 0.0 ! ! D76 D(9,8,10,7) 131.155 -DE/DX = 0.0 ! ! D77 D(9,8,10,11) 99.6946 -DE/DX = 0.0 ! ! D78 D(13,8,10,6) 118.6506 -DE/DX = 0.0 ! ! D79 D(13,8,10,7) 177.5697 -DE/DX = 0.0 ! ! D80 D(13,8,10,11) 146.1093 -DE/DX = 0.0 ! ! D81 D(14,8,10,6) 144.9431 -DE/DX = 0.0 ! ! D82 D(14,8,10,7) -156.1378 -DE/DX = 0.0 ! ! D83 D(14,8,10,11) 172.4018 -DE/DX = 0.0 ! ! D84 D(10,8,12,5) 51.7208 -DE/DX = 0.0 ! ! D85 D(5,8,13,3) -154.9792 -DE/DX = 0.0 ! ! D86 D(5,8,13,15) -123.4977 -DE/DX = 0.0 ! ! D87 D(9,8,13,3) -131.1706 -DE/DX = 0.0 ! ! D88 D(9,8,13,15) -99.6891 -DE/DX = 0.0 ! ! D89 D(10,8,13,3) -177.5854 -DE/DX = 0.0 ! ! D90 D(10,8,13,15) -146.1039 -DE/DX = 0.0 ! ! D91 D(12,8,13,3) 156.1163 -DE/DX = 0.0 ! ! D92 D(12,8,13,15) -172.4022 -DE/DX = 0.0 ! ! D93 D(13,8,14,2) -51.7237 -DE/DX = 0.0 ! ! D94 D(12,8,16,4) 179.9867 -DE/DX = 0.0 ! ! D95 D(12,8,16,6) -97.2852 -DE/DX = 0.0 ! ! D96 D(14,8,16,4) 97.2682 -DE/DX = 0.0 ! ! D97 D(14,8,16,6) 179.9963 -DE/DX = 0.0 ! ! D98 D(7,10,16,2) -23.6012 -DE/DX = 0.0 ! ! D99 D(7,10,16,4) -3.2236 -DE/DX = 0.0 ! ! D100 D(7,10,16,9) 92.3598 -DE/DX = 0.0 ! ! D101 D(7,10,16,13) -67.3223 -DE/DX = 0.0 ! ! D102 D(11,10,16,2) -134.0522 -DE/DX = 0.0 ! ! D103 D(11,10,16,4) -113.6746 -DE/DX = 0.0 ! ! D104 D(11,10,16,9) -18.0912 -DE/DX = 0.0 ! ! D105 D(11,10,16,13) -177.7734 -DE/DX = 0.0 ! ! D106 D(12,10,16,2) 79.5126 -DE/DX = 0.0 ! ! D107 D(12,10,16,4) 99.8902 -DE/DX = 0.0 ! ! D108 D(12,10,16,9) -164.5264 -DE/DX = 0.0 ! ! D109 D(12,10,16,13) 35.7914 -DE/DX = 0.0 ! ! D110 D(3,13,16,4) -25.2802 -DE/DX = 0.0 ! ! D111 D(3,13,16,5) 23.5825 -DE/DX = 0.0 ! ! D112 D(3,13,16,6) 3.2035 -DE/DX = 0.0 ! ! D113 D(3,13,16,9) -92.3737 -DE/DX = 0.0 ! ! D114 D(3,13,16,10) 67.3088 -DE/DX = 0.0 ! ! D115 D(14,13,16,4) -128.4171 -DE/DX = 0.0 ! ! D116 D(14,13,16,5) -79.5544 -DE/DX = 0.0 ! ! D117 D(14,13,16,6) -99.9335 -DE/DX = 0.0 ! ! D118 D(14,13,16,9) 164.4893 -DE/DX = 0.0 ! ! D119 D(14,13,16,10) -35.8282 -DE/DX = 0.0 ! ! D120 D(15,13,16,4) 85.1727 -DE/DX = 0.0 ! ! D121 D(15,13,16,5) 134.0354 -DE/DX = 0.0 ! ! D122 D(15,13,16,6) 113.6563 -DE/DX = 0.0 ! ! D123 D(15,13,16,9) 18.0791 -DE/DX = 0.0 ! ! D124 D(15,13,16,10) 177.7616 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.441867 -0.044124 1.432833 2 6 0 1.474963 -0.778598 0.898202 3 1 0 1.968080 -0.279174 1.713726 4 1 0 2.005427 -1.637766 0.531421 5 6 0 -0.580787 -1.369984 -0.216944 6 1 0 -0.172739 -2.264149 -0.650470 7 1 0 -1.655184 -1.321480 -0.251172 8 6 0 0.086608 -0.774768 0.846083 9 1 0 1.811980 -0.873254 -2.282036 10 6 0 -0.104838 -0.138879 -1.746612 11 1 0 -0.598024 -0.638041 -2.562325 12 1 0 -0.635167 0.720064 -1.379148 13 6 0 1.950988 0.452149 -0.631578 14 1 0 1.543029 1.346471 -0.198389 15 1 0 3.025315 0.403517 -0.596923 16 6 0 1.283498 -0.142904 -1.694823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.121207 0.000000 3 H 2.437621 1.075949 0.000000 4 H 3.056385 1.074287 1.801392 0.000000 5 C 2.121077 2.412343 3.378473 2.705599 0.000000 6 H 3.056320 2.705581 3.756681 2.556096 1.074234 7 H 2.437140 3.378402 4.251502 3.756669 1.076035 8 C 1.075827 1.389338 2.130342 2.127357 1.389145 9 H 4.423521 3.199446 4.042698 2.921890 3.199481 10 C 3.198662 3.146435 4.036163 3.448089 2.020404 11 H 4.042080 4.036370 4.999829 4.165174 2.457000 12 H 2.920374 3.447456 4.164281 4.022732 2.392065 13 C 3.199036 2.020288 2.456740 2.392337 3.146741 14 H 2.921378 2.392292 2.545501 3.106784 3.448198 15 H 4.042480 2.456906 2.631142 2.545617 4.036541 16 C 3.573356 2.676667 3.479285 2.777041 2.676828 6 7 8 9 10 6 H 0.000000 7 H 1.801584 0.000000 8 C 2.127249 2.129953 0.000000 9 H 2.921593 4.043085 3.573757 0.000000 10 C 2.392261 2.457328 2.676392 2.121361 0.000000 11 H 2.545641 2.631749 3.479175 2.437623 1.076003 12 H 3.106499 2.545715 2.776173 3.056533 1.074273 13 C 3.448021 4.036700 2.676700 2.121327 2.412268 14 H 4.023036 4.165251 2.777002 3.056322 2.705315 15 H 4.164956 5.000223 3.479457 2.437608 3.378437 16 C 2.776865 3.479802 2.878889 1.075883 1.389307 11 12 13 14 15 11 H 0.000000 12 H 1.801593 0.000000 13 C 3.378426 2.705335 0.000000 14 H 3.756407 2.555605 1.074195 0.000000 15 H 4.251616 3.756489 1.075986 1.801435 0.000000 16 C 2.130222 2.127355 1.389288 2.127184 2.130232 16 16 C 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 1 0 -1.803533 0.003647 -1.279871 2 6 0 -0.974367 1.208242 0.256669 3 1 0 -1.295826 2.128561 -0.198681 4 1 0 -0.820297 1.279870 1.317435 5 6 0 -0.979681 -1.204095 0.256878 6 1 0 -0.825553 -1.276221 1.317549 7 1 0 -1.305655 -2.122929 -0.198464 8 6 0 -1.412326 0.002875 -0.277693 9 1 0 1.804186 -0.003919 1.279787 10 6 0 0.974311 -1.208159 -0.256861 11 1 0 1.296012 -2.128561 0.198279 12 1 0 0.819620 -1.279410 -1.317548 13 6 0 0.979605 1.204103 -0.256696 14 1 0 0.825856 1.276187 -1.317385 15 1 0 1.305141 2.123045 0.198625 16 6 0 1.412466 -0.003010 0.277750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907260 4.0341454 2.4718837 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03225 -0.95524 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57221 -0.52888 -0.50791 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47903 -0.33713 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20680 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32782 0.33096 0.34107 0.37756 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38824 0.41868 0.53028 0.53981 Alpha virt. eigenvalues -- 0.57311 0.57354 0.88001 0.88845 0.89368 Alpha virt. eigenvalues -- 0.93602 0.97943 0.98263 1.06959 1.07134 Alpha virt. eigenvalues -- 1.07492 1.09163 1.12125 1.14697 1.20027 Alpha virt. eigenvalues -- 1.26123 1.28949 1.29572 1.31546 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38373 1.40632 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45977 1.48858 1.61260 1.62749 1.67686 Alpha virt. eigenvalues -- 1.77712 1.95846 2.00073 2.28239 2.30819 Alpha virt. eigenvalues -- 2.75429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.468775 -0.042387 -0.002377 0.002275 -0.042403 0.002275 2 C -0.042387 5.373196 0.387634 0.397066 -0.112850 0.000553 3 H -0.002377 0.387634 0.471736 -0.024087 0.003384 -0.000042 4 H 0.002275 0.397066 -0.024087 0.474439 0.000552 0.001855 5 C -0.042403 -0.112850 0.003384 0.000552 5.373261 0.397087 6 H 0.002275 0.000553 -0.000042 0.001855 0.397087 0.474356 7 H -0.002381 0.003387 -0.000062 -0.000042 0.387660 -0.024064 8 C 0.407694 0.438438 -0.044452 -0.049728 0.438478 -0.049724 9 H 0.000004 0.000218 -0.000016 0.000397 0.000214 0.000398 10 C 0.000215 -0.018464 0.000187 0.000460 0.093219 -0.021002 11 H -0.000016 0.000187 0.000000 -0.000011 -0.010553 -0.000563 12 H 0.000400 0.000462 -0.000011 -0.000005 -0.021021 0.000960 13 C 0.000219 0.093384 -0.010567 -0.020995 -0.018442 0.000461 14 H 0.000399 -0.021006 -0.000564 0.000959 0.000460 -0.000005 15 H -0.000016 -0.010562 -0.000293 -0.000563 0.000187 -0.000011 16 C 0.000011 -0.055837 0.001084 -0.006380 -0.055800 -0.006384 7 8 9 10 11 12 1 H -0.002381 0.407694 0.000004 0.000215 -0.000016 0.000400 2 C 0.003387 0.438438 0.000218 -0.018464 0.000187 0.000462 3 H -0.000062 -0.044452 -0.000016 0.000187 0.000000 -0.000011 4 H -0.000042 -0.049728 0.000397 0.000460 -0.000011 -0.000005 5 C 0.387660 0.438478 0.000214 0.093219 -0.010553 -0.021021 6 H -0.024064 -0.049724 0.000398 -0.021002 -0.000563 0.000960 7 H 0.471757 -0.044513 -0.000016 -0.010542 -0.000292 -0.000563 8 C -0.044513 5.303766 0.000010 -0.055873 0.001084 -0.006399 9 H -0.000016 0.000010 0.468727 -0.042365 -0.002375 0.002273 10 C -0.010542 -0.055873 -0.042365 5.373246 0.387641 0.397088 11 H -0.000292 0.001084 -0.002375 0.387641 0.471723 -0.024064 12 H -0.000563 -0.006399 0.002273 0.397088 -0.024064 0.474399 13 C 0.000187 -0.055821 -0.042370 -0.112888 0.003386 0.000558 14 H -0.000011 -0.006386 0.002274 0.000553 -0.000042 0.001856 15 H 0.000000 0.001084 -0.002377 0.003386 -0.000062 -0.000042 16 C 0.001082 -0.052689 0.407684 0.438539 -0.044473 -0.049728 13 14 15 16 1 H 0.000219 0.000399 -0.000016 0.000011 2 C 0.093384 -0.021006 -0.010562 -0.055837 3 H -0.010567 -0.000564 -0.000293 0.001084 4 H -0.020995 0.000959 -0.000563 -0.006380 5 C -0.018442 0.000460 0.000187 -0.055800 6 H 0.000461 -0.000005 -0.000011 -0.006384 7 H 0.000187 -0.000011 0.000000 0.001082 8 C -0.055821 -0.006386 0.001084 -0.052689 9 H -0.042370 0.002274 -0.002377 0.407684 10 C -0.112888 0.000553 0.003386 0.438539 11 H 0.003386 -0.000042 -0.000062 -0.044473 12 H 0.000558 0.001856 -0.000042 -0.049728 13 C 5.373185 0.397085 0.387641 0.438381 14 H 0.397085 0.474405 -0.024076 -0.049744 15 H 0.387641 -0.024076 0.471745 -0.044466 16 C 0.438381 -0.049744 -0.044466 5.303773 Mulliken atomic charges: 1 1 H 0.207315 2 C -0.433421 3 H 0.218444 4 H 0.223805 5 C -0.433433 6 H 0.223850 7 H 0.218414 8 C -0.224971 9 H 0.207319 10 C -0.433401 11 H 0.218432 12 H 0.223837 13 C -0.433403 14 H 0.223842 15 H 0.218426 16 C -0.225055 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C 0.008828 5 C 0.008831 8 C -0.017656 10 C 0.008868 13 C 0.008865 16 C -0.017735 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8517 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3783 YY= -35.6414 ZZ= -36.8758 XY= 0.0204 XZ= 2.0244 YZ= -0.0045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4132 YY= 3.3238 ZZ= 2.0894 XY= 0.0204 XZ= 2.0244 YZ= -0.0045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= 0.0029 ZZZ= -0.0007 XYY= -0.0014 XXY= -0.0015 XXZ= 0.0029 XZZ= -0.0002 YZZ= 0.0002 YYZ= 0.0008 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6151 YYYY= -308.2027 ZZZZ= -86.5027 XXXY= 0.1404 XXXZ= 13.2252 YYYX= 0.0426 YYYZ= -0.0271 ZZZX= 2.6543 ZZZY= -0.0069 XXYY= -111.4741 XXZZ= -73.4589 YYZZ= -68.8263 XXYZ= -0.0111 YYXZ= 4.0255 ZZXY= 0.0063 N-N= 2.317649224654D+02 E-N=-1.001870675619D+03 KE= 2.312268753841D+02 1|1|UNPC-CHWS-122|FTS|RHF|3-21G|C6H10|CMA209|31-Jan-2013|0||# opt=(cal cfc,ts,noeigen) freq hf/3-21g geom=connectivity||Chair_TS_guess1||0,1| H,-0.441866831,-0.0441237516,1.4328331394|C,1.4749625946,-0.7785976917 ,0.8982021669|H,1.9680804538,-0.2791744198,1.7137255568|H,2.0054272447 ,-1.6377663734,0.5314207825|C,-0.5807873309,-1.3699840343,-0.216944182 |H,-0.1727389521,-2.2641491807,-0.6504698395|H,-1.6551838001,-1.321480 2401,-0.2511720172|C,0.0866078265,-0.7747684339,0.8460831473|H,1.81197 95581,-0.8732536326,-2.2820363637|C,-0.1048375776,-0.1388793918,-1.746 6122862|H,-0.5980242127,-0.6380409691,-2.5623250812|H,-0.6351669021,0. 7200637249,-1.3791478898|C,1.9509881669,0.4521492914,-0.6315776656|H,1 .5430286081,1.34647136,-0.198388549|H,3.0253152914,0.4035166352,-0.596 9229057|C,1.2834978425,-0.1429037126,-1.6948227831||Version=EM64W-G09R evC.01|State=1-A|HF=-231.6193224|RMSD=9.437e-009|RMSF=3.282e-005|Dipol e=0.0000018,0.0000315,0.0000737|Quadrupole=1.9594738,-0.3309196,-1.628 5541,-0.802987,1.3697298,2.9668683|PG=C01 [X(C6H10)]||@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 1 minutes 44.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 31 11:12:49 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\cma209\Desktop\3rd Yr Lab\2nd Lab Report\Chair Boat\chair_ts_guess1.chk --------------- Chair_TS_guess1 --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-0.441866831,-0.0441237516,1.4328331394 C,0,1.4749625946,-0.7785976917,0.8982021669 H,0,1.9680804538,-0.2791744198,1.7137255568 H,0,2.0054272447,-1.6377663734,0.5314207825 C,0,-0.5807873309,-1.3699840343,-0.216944182 H,0,-0.1727389521,-2.2641491807,-0.6504698395 H,0,-1.6551838001,-1.3214802401,-0.2511720172 C,0,0.0866078265,-0.7747684339,0.8460831473 H,0,1.8119795581,-0.8732536326,-2.2820363637 C,0,-0.1048375776,-0.1388793918,-1.7466122862 H,0,-0.5980242127,-0.6380409691,-2.5623250812 H,0,-0.6351669021,0.7200637249,-1.3791478898 C,0,1.9509881669,0.4521492914,-0.6315776656 H,0,1.5430286081,1.34647136,-0.198388549 H,0,3.0253152914,0.4035166352,-0.5969229057 C,0,1.2834978425,-0.1429037126,-1.6948227831 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,10) 3.1987 calculate D2E/DX2 analytically ! ! R3 R(1,13) 3.199 calculate D2E/DX2 analytically ! ! R4 R(1,16) 3.5734 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0743 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.3893 calculate D2E/DX2 analytically ! ! R8 R(2,9) 3.1994 calculate D2E/DX2 analytically ! ! R9 R(2,13) 2.0203 calculate D2E/DX2 analytically ! ! R10 R(2,14) 2.3923 calculate D2E/DX2 analytically ! ! R11 R(2,15) 2.4569 calculate D2E/DX2 analytically ! ! R12 R(2,16) 2.6767 calculate D2E/DX2 analytically ! ! R13 R(3,13) 2.4567 calculate D2E/DX2 analytically ! ! R14 R(4,16) 2.777 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R17 R(5,8) 1.3891 calculate D2E/DX2 analytically ! ! R18 R(5,9) 3.1995 calculate D2E/DX2 analytically ! ! R19 R(5,10) 2.0204 calculate D2E/DX2 analytically ! ! R20 R(5,11) 2.457 calculate D2E/DX2 analytically ! ! R21 R(5,12) 2.3921 calculate D2E/DX2 analytically ! ! R22 R(5,16) 2.6768 calculate D2E/DX2 analytically ! ! R23 R(6,10) 2.3923 calculate D2E/DX2 analytically ! ! R24 R(6,16) 2.7769 calculate D2E/DX2 analytically ! ! R25 R(7,10) 2.4573 calculate D2E/DX2 analytically ! ! R26 R(8,9) 3.5738 calculate D2E/DX2 analytically ! ! R27 R(8,10) 2.6764 calculate D2E/DX2 analytically ! ! R28 R(8,12) 2.7762 calculate D2E/DX2 analytically ! ! R29 R(8,13) 2.6767 calculate D2E/DX2 analytically ! ! R30 R(8,14) 2.777 calculate D2E/DX2 analytically ! ! R31 R(8,16) 2.8789 calculate D2E/DX2 analytically ! ! R32 R(9,16) 1.0759 calculate D2E/DX2 analytically ! ! R33 R(10,11) 1.076 calculate D2E/DX2 analytically ! ! R34 R(10,12) 1.0743 calculate D2E/DX2 analytically ! ! R35 R(10,16) 1.3893 calculate D2E/DX2 analytically ! ! R36 R(13,14) 1.0742 calculate D2E/DX2 analytically ! ! R37 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R38 R(13,16) 1.3893 calculate D2E/DX2 analytically ! ! A1 A(10,1,13) 44.3024 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 113.8096 calculate D2E/DX2 analytically ! ! A3 A(3,2,8) 119.0216 calculate D2E/DX2 analytically ! ! A4 A(3,2,9) 135.9607 calculate D2E/DX2 analytically ! ! A5 A(3,2,14) 85.5307 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 87.0603 calculate D2E/DX2 analytically ! ! A7 A(3,2,16) 131.0576 calculate D2E/DX2 analytically ! ! A8 A(4,2,8) 118.8704 calculate D2E/DX2 analytically ! ! A9 A(4,2,9) 65.478 calculate D2E/DX2 analytically ! ! A10 A(4,2,13) 96.45 calculate D2E/DX2 analytically ! ! A11 A(4,2,14) 122.675 calculate D2E/DX2 analytically ! ! A12 A(4,2,15) 82.2669 calculate D2E/DX2 analytically ! ! A13 A(8,2,15) 127.3309 calculate D2E/DX2 analytically ! ! A14 A(9,2,13) 40.5834 calculate D2E/DX2 analytically ! ! A15 A(9,2,14) 64.3832 calculate D2E/DX2 analytically ! ! A16 A(9,2,15) 48.9193 calculate D2E/DX2 analytically ! ! A17 A(14,2,15) 43.5898 calculate D2E/DX2 analytically ! ! A18 A(14,2,16) 49.2324 calculate D2E/DX2 analytically ! ! A19 A(15,2,16) 48.8027 calculate D2E/DX2 analytically ! ! A20 A(6,5,7) 113.8257 calculate D2E/DX2 analytically ! ! A21 A(6,5,8) 118.8805 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 65.4601 calculate D2E/DX2 analytically ! ! A23 A(6,5,11) 82.2643 calculate D2E/DX2 analytically ! ! A24 A(6,5,12) 122.6727 calculate D2E/DX2 analytically ! ! A25 A(7,5,8) 118.9949 calculate D2E/DX2 analytically ! ! A26 A(7,5,9) 135.9879 calculate D2E/DX2 analytically ! ! A27 A(7,5,11) 87.0883 calculate D2E/DX2 analytically ! ! A28 A(7,5,12) 85.5529 calculate D2E/DX2 analytically ! ! A29 A(7,5,16) 131.0842 calculate D2E/DX2 analytically ! ! A30 A(8,5,11) 127.3153 calculate D2E/DX2 analytically ! ! A31 A(9,5,10) 40.5843 calculate D2E/DX2 analytically ! ! A32 A(9,5,11) 48.9188 calculate D2E/DX2 analytically ! ! A33 A(9,5,12) 64.3899 calculate D2E/DX2 analytically ! ! A34 A(11,5,12) 43.5948 calculate D2E/DX2 analytically ! ! A35 A(11,5,16) 48.7997 calculate D2E/DX2 analytically ! ! A36 A(12,5,16) 49.2363 calculate D2E/DX2 analytically ! ! A37 A(1,8,2) 118.1831 calculate D2E/DX2 analytically ! ! A38 A(1,8,5) 118.1871 calculate D2E/DX2 analytically ! ! A39 A(1,8,9) 137.1604 calculate D2E/DX2 analytically ! ! A40 A(1,8,12) 86.7759 calculate D2E/DX2 analytically ! ! A41 A(1,8,14) 86.7889 calculate D2E/DX2 analytically ! ! A42 A(2,8,5) 120.5055 calculate D2E/DX2 analytically ! ! A43 A(2,8,10) 96.2275 calculate D2E/DX2 analytically ! ! A44 A(2,8,12) 106.9393 calculate D2E/DX2 analytically ! ! A45 A(5,8,13) 96.2339 calculate D2E/DX2 analytically ! ! A46 A(5,8,14) 106.9446 calculate D2E/DX2 analytically ! ! A47 A(9,8,10) 36.2109 calculate D2E/DX2 analytically ! ! A48 A(9,8,12) 55.8586 calculate D2E/DX2 analytically ! ! A49 A(9,8,13) 36.2108 calculate D2E/DX2 analytically ! ! A50 A(9,8,14) 55.8496 calculate D2E/DX2 analytically ! ! A51 A(10,8,13) 53.5683 calculate D2E/DX2 analytically ! ! A52 A(10,8,14) 59.4477 calculate D2E/DX2 analytically ! ! A53 A(12,8,13) 59.4552 calculate D2E/DX2 analytically ! ! A54 A(12,8,14) 54.8008 calculate D2E/DX2 analytically ! ! A55 A(12,8,16) 44.1487 calculate D2E/DX2 analytically ! ! A56 A(14,8,16) 44.1389 calculate D2E/DX2 analytically ! ! A57 A(2,9,5) 44.2949 calculate D2E/DX2 analytically ! ! A58 A(1,10,5) 40.5947 calculate D2E/DX2 analytically ! ! A59 A(1,10,6) 64.3976 calculate D2E/DX2 analytically ! ! A60 A(1,10,7) 48.9189 calculate D2E/DX2 analytically ! ! A61 A(1,10,11) 135.9711 calculate D2E/DX2 analytically ! ! A62 A(1,10,12) 65.4363 calculate D2E/DX2 analytically ! ! A63 A(6,10,7) 43.5896 calculate D2E/DX2 analytically ! ! A64 A(6,10,8) 49.2379 calculate D2E/DX2 analytically ! ! A65 A(6,10,11) 85.5392 calculate D2E/DX2 analytically ! ! A66 A(6,10,12) 122.6549 calculate D2E/DX2 analytically ! ! A67 A(7,10,8) 48.7958 calculate D2E/DX2 analytically ! ! A68 A(7,10,11) 87.0719 calculate D2E/DX2 analytically ! ! A69 A(7,10,12) 82.2512 calculate D2E/DX2 analytically ! ! A70 A(7,10,16) 127.3287 calculate D2E/DX2 analytically ! ! A71 A(8,10,11) 131.068 calculate D2E/DX2 analytically ! ! A72 A(11,10,12) 113.8259 calculate D2E/DX2 analytically ! ! A73 A(11,10,16) 119.0089 calculate D2E/DX2 analytically ! ! A74 A(12,10,16) 118.8739 calculate D2E/DX2 analytically ! ! A75 A(1,13,2) 40.5893 calculate D2E/DX2 analytically ! ! A76 A(1,13,3) 48.9265 calculate D2E/DX2 analytically ! ! A77 A(1,13,14) 65.4708 calculate D2E/DX2 analytically ! ! A78 A(1,13,15) 135.9756 calculate D2E/DX2 analytically ! ! A79 A(3,13,8) 48.8063 calculate D2E/DX2 analytically ! ! A80 A(3,13,14) 82.2703 calculate D2E/DX2 analytically ! ! A81 A(3,13,15) 87.0682 calculate D2E/DX2 analytically ! ! A82 A(3,13,16) 127.3328 calculate D2E/DX2 analytically ! ! A83 A(8,13,15) 131.0677 calculate D2E/DX2 analytically ! ! A84 A(14,13,15) 113.8183 calculate D2E/DX2 analytically ! ! A85 A(14,13,16) 118.8654 calculate D2E/DX2 analytically ! ! A86 A(15,13,16) 119.0127 calculate D2E/DX2 analytically ! ! A87 A(1,16,2) 36.2139 calculate D2E/DX2 analytically ! ! A88 A(1,16,4) 55.8564 calculate D2E/DX2 analytically ! ! A89 A(1,16,5) 36.2115 calculate D2E/DX2 analytically ! ! A90 A(1,16,6) 55.856 calculate D2E/DX2 analytically ! ! A91 A(1,16,9) 137.1942 calculate D2E/DX2 analytically ! ! A92 A(2,16,5) 53.5658 calculate D2E/DX2 analytically ! ! A93 A(2,16,6) 59.4528 calculate D2E/DX2 analytically ! ! A94 A(2,16,10) 96.2163 calculate D2E/DX2 analytically ! ! A95 A(4,16,5) 59.4491 calculate D2E/DX2 analytically ! ! A96 A(4,16,6) 54.8044 calculate D2E/DX2 analytically ! ! A97 A(4,16,8) 44.1424 calculate D2E/DX2 analytically ! ! A98 A(4,16,9) 86.8147 calculate D2E/DX2 analytically ! ! A99 A(4,16,10) 106.9313 calculate D2E/DX2 analytically ! ! A100 A(4,16,13) 59.4782 calculate D2E/DX2 analytically ! ! A101 A(5,16,13) 96.2246 calculate D2E/DX2 analytically ! ! A102 A(6,16,8) 44.1413 calculate D2E/DX2 analytically ! ! A103 A(6,16,9) 86.8072 calculate D2E/DX2 analytically ! ! A104 A(6,16,13) 106.937 calculate D2E/DX2 analytically ! ! A105 A(9,16,10) 118.1957 calculate D2E/DX2 analytically ! ! A106 A(9,16,13) 118.1942 calculate D2E/DX2 analytically ! ! A107 A(10,16,13) 120.4913 calculate D2E/DX2 analytically ! ! D1 D(13,1,10,5) 118.3607 calculate D2E/DX2 analytically ! ! D2 D(13,1,10,6) 103.3544 calculate D2E/DX2 analytically ! ! D3 D(13,1,10,7) 152.9804 calculate D2E/DX2 analytically ! ! D4 D(13,1,10,11) 155.054 calculate D2E/DX2 analytically ! ! D5 D(13,1,10,12) -105.3778 calculate D2E/DX2 analytically ! ! D6 D(10,1,13,2) -118.3759 calculate D2E/DX2 analytically ! ! D7 D(10,1,13,3) -152.9994 calculate D2E/DX2 analytically ! ! D8 D(10,1,13,14) 105.3696 calculate D2E/DX2 analytically ! ! D9 D(10,1,13,15) -155.0411 calculate D2E/DX2 analytically ! ! D10 D(3,2,8,1) 18.1015 calculate D2E/DX2 analytically ! ! D11 D(3,2,8,5) 177.7653 calculate D2E/DX2 analytically ! ! D12 D(3,2,8,10) 134.0255 calculate D2E/DX2 analytically ! ! D13 D(3,2,8,12) 113.6389 calculate D2E/DX2 analytically ! ! D14 D(4,2,8,1) 164.5182 calculate D2E/DX2 analytically ! ! D15 D(4,2,8,5) -35.818 calculate D2E/DX2 analytically ! ! D16 D(4,2,8,10) -79.5578 calculate D2E/DX2 analytically ! ! D17 D(4,2,8,12) -99.9445 calculate D2E/DX2 analytically ! ! D18 D(15,2,8,1) -92.3466 calculate D2E/DX2 analytically ! ! D19 D(15,2,8,5) 67.3172 calculate D2E/DX2 analytically ! ! D20 D(15,2,8,10) 23.5773 calculate D2E/DX2 analytically ! ! D21 D(15,2,8,12) 3.1907 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,5) -155.0412 calculate D2E/DX2 analytically ! ! D23 D(4,2,9,5) 105.371 calculate D2E/DX2 analytically ! ! D24 D(13,2,9,5) -118.3798 calculate D2E/DX2 analytically ! ! D25 D(14,2,9,5) -103.3684 calculate D2E/DX2 analytically ! ! D26 D(15,2,9,5) -153.0054 calculate D2E/DX2 analytically ! ! D27 D(4,2,13,1) 148.4435 calculate D2E/DX2 analytically ! ! D28 D(9,2,13,1) 109.16 calculate D2E/DX2 analytically ! ! D29 D(3,2,16,1) -99.6886 calculate D2E/DX2 analytically ! ! D30 D(3,2,16,5) -146.1082 calculate D2E/DX2 analytically ! ! D31 D(3,2,16,6) -172.3996 calculate D2E/DX2 analytically ! ! D32 D(3,2,16,10) -123.5034 calculate D2E/DX2 analytically ! ! D33 D(14,2,16,1) -72.2447 calculate D2E/DX2 analytically ! ! D34 D(14,2,16,5) -118.6643 calculate D2E/DX2 analytically ! ! D35 D(14,2,16,6) -144.9558 calculate D2E/DX2 analytically ! ! D36 D(14,2,16,10) -96.0595 calculate D2E/DX2 analytically ! ! D37 D(15,2,16,1) -131.1636 calculate D2E/DX2 analytically ! ! D38 D(15,2,16,5) -177.5833 calculate D2E/DX2 analytically ! ! D39 D(15,2,16,6) 156.1253 calculate D2E/DX2 analytically ! ! D40 D(15,2,16,10) -154.9785 calculate D2E/DX2 analytically ! ! D41 D(6,5,8,1) -164.54 calculate D2E/DX2 analytically ! ! D42 D(6,5,8,2) 35.797 calculate D2E/DX2 analytically ! ! D43 D(6,5,8,13) 79.5237 calculate D2E/DX2 analytically ! ! D44 D(6,5,8,14) 99.9028 calculate D2E/DX2 analytically ! ! D45 D(7,5,8,1) -18.1191 calculate D2E/DX2 analytically ! ! D46 D(7,5,8,2) -177.7821 calculate D2E/DX2 analytically ! ! D47 D(7,5,8,13) -134.0554 calculate D2E/DX2 analytically ! ! D48 D(7,5,8,14) -113.6763 calculate D2E/DX2 analytically ! ! D49 D(11,5,8,1) 92.3311 calculate D2E/DX2 analytically ! ! D50 D(11,5,8,2) -67.3319 calculate D2E/DX2 analytically ! ! D51 D(11,5,8,13) -23.6052 calculate D2E/DX2 analytically ! ! D52 D(11,5,8,14) -3.2262 calculate D2E/DX2 analytically ! ! D53 D(6,5,9,2) -105.3822 calculate D2E/DX2 analytically ! ! D54 D(7,5,9,2) 155.0317 calculate D2E/DX2 analytically ! ! D55 D(10,5,9,2) 118.3548 calculate D2E/DX2 analytically ! ! D56 D(11,5,9,2) 152.9801 calculate D2E/DX2 analytically ! ! D57 D(12,5,9,2) 103.3414 calculate D2E/DX2 analytically ! ! D58 D(9,5,10,1) -109.1822 calculate D2E/DX2 analytically ! ! D59 D(7,5,16,1) 99.66 calculate D2E/DX2 analytically ! ! D60 D(7,5,16,2) 146.0831 calculate D2E/DX2 analytically ! ! D61 D(7,5,16,4) 172.3768 calculate D2E/DX2 analytically ! ! D62 D(7,5,16,13) 123.4944 calculate D2E/DX2 analytically ! ! D63 D(11,5,16,1) 131.1379 calculate D2E/DX2 analytically ! ! D64 D(11,5,16,2) 177.561 calculate D2E/DX2 analytically ! ! D65 D(11,5,16,4) -156.1453 calculate D2E/DX2 analytically ! ! D66 D(11,5,16,13) 154.9723 calculate D2E/DX2 analytically ! ! D67 D(12,5,16,1) 72.2124 calculate D2E/DX2 analytically ! ! D68 D(12,5,16,2) 118.6355 calculate D2E/DX2 analytically ! ! D69 D(12,5,16,4) 144.9292 calculate D2E/DX2 analytically ! ! D70 D(12,5,16,13) 96.0468 calculate D2E/DX2 analytically ! ! D71 D(5,6,10,16) 116.2897 calculate D2E/DX2 analytically ! ! D72 D(2,8,10,6) 96.0648 calculate D2E/DX2 analytically ! ! D73 D(2,8,10,7) 154.9839 calculate D2E/DX2 analytically ! ! D74 D(2,8,10,11) 123.5235 calculate D2E/DX2 analytically ! ! D75 D(9,8,10,6) 72.2359 calculate D2E/DX2 analytically ! ! D76 D(9,8,10,7) 131.155 calculate D2E/DX2 analytically ! ! D77 D(9,8,10,11) 99.6946 calculate D2E/DX2 analytically ! ! D78 D(13,8,10,6) 118.6506 calculate D2E/DX2 analytically ! ! D79 D(13,8,10,7) 177.5697 calculate D2E/DX2 analytically ! ! D80 D(13,8,10,11) 146.1093 calculate D2E/DX2 analytically ! ! D81 D(14,8,10,6) 144.9431 calculate D2E/DX2 analytically ! ! D82 D(14,8,10,7) -156.1378 calculate D2E/DX2 analytically ! ! D83 D(14,8,10,11) 172.4018 calculate D2E/DX2 analytically ! ! D84 D(10,8,12,5) 51.7208 calculate D2E/DX2 analytically ! ! D85 D(5,8,13,3) -154.9792 calculate D2E/DX2 analytically ! ! D86 D(5,8,13,15) -123.4977 calculate D2E/DX2 analytically ! ! D87 D(9,8,13,3) -131.1706 calculate D2E/DX2 analytically ! ! D88 D(9,8,13,15) -99.6891 calculate D2E/DX2 analytically ! ! D89 D(10,8,13,3) -177.5854 calculate D2E/DX2 analytically ! ! D90 D(10,8,13,15) -146.1039 calculate D2E/DX2 analytically ! ! D91 D(12,8,13,3) 156.1163 calculate D2E/DX2 analytically ! ! D92 D(12,8,13,15) -172.4022 calculate D2E/DX2 analytically ! ! D93 D(13,8,14,2) -51.7237 calculate D2E/DX2 analytically ! ! D94 D(12,8,16,4) 179.9867 calculate D2E/DX2 analytically ! ! D95 D(12,8,16,6) -97.2852 calculate D2E/DX2 analytically ! ! D96 D(14,8,16,4) 97.2682 calculate D2E/DX2 analytically ! ! D97 D(14,8,16,6) 179.9963 calculate D2E/DX2 analytically ! ! D98 D(7,10,16,2) -23.6012 calculate D2E/DX2 analytically ! ! D99 D(7,10,16,4) -3.2236 calculate D2E/DX2 analytically ! ! D100 D(7,10,16,9) 92.3598 calculate D2E/DX2 analytically ! ! D101 D(7,10,16,13) -67.3223 calculate D2E/DX2 analytically ! ! D102 D(11,10,16,2) -134.0522 calculate D2E/DX2 analytically ! ! D103 D(11,10,16,4) -113.6746 calculate D2E/DX2 analytically ! ! D104 D(11,10,16,9) -18.0912 calculate D2E/DX2 analytically ! ! D105 D(11,10,16,13) -177.7734 calculate D2E/DX2 analytically ! ! D106 D(12,10,16,2) 79.5126 calculate D2E/DX2 analytically ! ! D107 D(12,10,16,4) 99.8902 calculate D2E/DX2 analytically ! ! D108 D(12,10,16,9) -164.5264 calculate D2E/DX2 analytically ! ! D109 D(12,10,16,13) 35.7914 calculate D2E/DX2 analytically ! ! D110 D(3,13,16,4) -25.2802 calculate D2E/DX2 analytically ! ! D111 D(3,13,16,5) 23.5825 calculate D2E/DX2 analytically ! ! D112 D(3,13,16,6) 3.2035 calculate D2E/DX2 analytically ! ! D113 D(3,13,16,9) -92.3737 calculate D2E/DX2 analytically ! ! D114 D(3,13,16,10) 67.3088 calculate D2E/DX2 analytically ! ! D115 D(14,13,16,4) -128.4171 calculate D2E/DX2 analytically ! ! D116 D(14,13,16,5) -79.5544 calculate D2E/DX2 analytically ! ! D117 D(14,13,16,6) -99.9335 calculate D2E/DX2 analytically ! ! D118 D(14,13,16,9) 164.4893 calculate D2E/DX2 analytically ! ! D119 D(14,13,16,10) -35.8282 calculate D2E/DX2 analytically ! ! D120 D(15,13,16,4) 85.1727 calculate D2E/DX2 analytically ! ! D121 D(15,13,16,5) 134.0354 calculate D2E/DX2 analytically ! ! D122 D(15,13,16,6) 113.6563 calculate D2E/DX2 analytically ! ! D123 D(15,13,16,9) 18.0791 calculate D2E/DX2 analytically ! ! D124 D(15,13,16,10) 177.7616 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 1 0 -0.441867 -0.044124 1.432833 2 6 0 1.474963 -0.778598 0.898202 3 1 0 1.968080 -0.279174 1.713726 4 1 0 2.005427 -1.637766 0.531421 5 6 0 -0.580787 -1.369984 -0.216944 6 1 0 -0.172739 -2.264149 -0.650470 7 1 0 -1.655184 -1.321480 -0.251172 8 6 0 0.086608 -0.774768 0.846083 9 1 0 1.811980 -0.873254 -2.282036 10 6 0 -0.104838 -0.138879 -1.746612 11 1 0 -0.598024 -0.638041 -2.562325 12 1 0 -0.635167 0.720064 -1.379148 13 6 0 1.950988 0.452149 -0.631578 14 1 0 1.543029 1.346471 -0.198389 15 1 0 3.025315 0.403517 -0.596923 16 6 0 1.283498 -0.142904 -1.694823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.121207 0.000000 3 H 2.437621 1.075949 0.000000 4 H 3.056385 1.074287 1.801392 0.000000 5 C 2.121077 2.412343 3.378473 2.705599 0.000000 6 H 3.056320 2.705581 3.756681 2.556096 1.074234 7 H 2.437140 3.378402 4.251502 3.756669 1.076035 8 C 1.075827 1.389338 2.130342 2.127357 1.389145 9 H 4.423521 3.199446 4.042698 2.921890 3.199481 10 C 3.198662 3.146435 4.036163 3.448089 2.020404 11 H 4.042080 4.036370 4.999829 4.165174 2.457000 12 H 2.920374 3.447456 4.164281 4.022732 2.392065 13 C 3.199036 2.020288 2.456740 2.392337 3.146741 14 H 2.921378 2.392292 2.545501 3.106784 3.448198 15 H 4.042480 2.456906 2.631142 2.545617 4.036541 16 C 3.573356 2.676667 3.479285 2.777041 2.676828 6 7 8 9 10 6 H 0.000000 7 H 1.801584 0.000000 8 C 2.127249 2.129953 0.000000 9 H 2.921593 4.043085 3.573757 0.000000 10 C 2.392261 2.457328 2.676392 2.121361 0.000000 11 H 2.545641 2.631749 3.479175 2.437623 1.076003 12 H 3.106499 2.545715 2.776173 3.056533 1.074273 13 C 3.448021 4.036700 2.676700 2.121327 2.412268 14 H 4.023036 4.165251 2.777002 3.056322 2.705315 15 H 4.164956 5.000223 3.479457 2.437608 3.378437 16 C 2.776865 3.479802 2.878889 1.075883 1.389307 11 12 13 14 15 11 H 0.000000 12 H 1.801593 0.000000 13 C 3.378426 2.705335 0.000000 14 H 3.756407 2.555605 1.074195 0.000000 15 H 4.251616 3.756489 1.075986 1.801435 0.000000 16 C 2.130222 2.127355 1.389288 2.127184 2.130232 16 16 C 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 1 0 -1.803533 0.003647 -1.279871 2 6 0 -0.974367 1.208242 0.256669 3 1 0 -1.295826 2.128561 -0.198681 4 1 0 -0.820297 1.279870 1.317435 5 6 0 -0.979681 -1.204095 0.256878 6 1 0 -0.825553 -1.276221 1.317549 7 1 0 -1.305655 -2.122929 -0.198464 8 6 0 -1.412326 0.002875 -0.277693 9 1 0 1.804186 -0.003919 1.279787 10 6 0 0.974311 -1.208159 -0.256861 11 1 0 1.296012 -2.128561 0.198279 12 1 0 0.819620 -1.279410 -1.317548 13 6 0 0.979605 1.204103 -0.256696 14 1 0 0.825856 1.276187 -1.317385 15 1 0 1.305141 2.123045 0.198625 16 6 0 1.412466 -0.003010 0.277750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907260 4.0341454 2.4718837 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7649224654 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\cma209\Desktop\3rd Yr Lab\2nd Lab Report\Chair Boat\chair_ts_guess1.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322388 A.U. after 1 cycles Convg = 0.1058D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.12D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.69D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 6.05D-10 5.76D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.05D-11 2.75D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.34D-12 5.02D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.48D-14 7.62D-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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-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= 1.56D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-05 8.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-08 5.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.75D-10 6.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-12 3.83D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.92D-15 1.72D-08. Inverted reduced A of dimension 301 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03225 -0.95524 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57221 -0.52888 -0.50791 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47903 -0.33713 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20680 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32782 0.33096 0.34107 0.37756 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38824 0.41868 0.53028 0.53981 Alpha virt. eigenvalues -- 0.57311 0.57354 0.88001 0.88845 0.89368 Alpha virt. eigenvalues -- 0.93602 0.97943 0.98263 1.06959 1.07134 Alpha virt. eigenvalues -- 1.07492 1.09163 1.12125 1.14697 1.20027 Alpha virt. eigenvalues -- 1.26123 1.28949 1.29572 1.31546 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38373 1.40632 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45977 1.48858 1.61260 1.62749 1.67686 Alpha virt. eigenvalues -- 1.77712 1.95846 2.00073 2.28239 2.30819 Alpha virt. eigenvalues -- 2.75429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.468775 -0.042387 -0.002377 0.002275 -0.042403 0.002275 2 C -0.042387 5.373196 0.387634 0.397066 -0.112850 0.000553 3 H -0.002377 0.387634 0.471736 -0.024087 0.003384 -0.000042 4 H 0.002275 0.397066 -0.024087 0.474439 0.000552 0.001855 5 C -0.042403 -0.112850 0.003384 0.000552 5.373261 0.397087 6 H 0.002275 0.000553 -0.000042 0.001855 0.397087 0.474356 7 H -0.002381 0.003387 -0.000062 -0.000042 0.387660 -0.024064 8 C 0.407694 0.438438 -0.044452 -0.049728 0.438478 -0.049724 9 H 0.000004 0.000218 -0.000016 0.000397 0.000214 0.000398 10 C 0.000215 -0.018464 0.000187 0.000460 0.093219 -0.021002 11 H -0.000016 0.000187 0.000000 -0.000011 -0.010553 -0.000563 12 H 0.000400 0.000462 -0.000011 -0.000005 -0.021021 0.000960 13 C 0.000219 0.093384 -0.010567 -0.020995 -0.018442 0.000461 14 H 0.000399 -0.021006 -0.000564 0.000959 0.000460 -0.000005 15 H -0.000016 -0.010562 -0.000293 -0.000563 0.000187 -0.000011 16 C 0.000011 -0.055837 0.001084 -0.006380 -0.055800 -0.006384 7 8 9 10 11 12 1 H -0.002381 0.407694 0.000004 0.000215 -0.000016 0.000400 2 C 0.003387 0.438438 0.000218 -0.018464 0.000187 0.000462 3 H -0.000062 -0.044452 -0.000016 0.000187 0.000000 -0.000011 4 H -0.000042 -0.049728 0.000397 0.000460 -0.000011 -0.000005 5 C 0.387660 0.438478 0.000214 0.093219 -0.010553 -0.021021 6 H -0.024064 -0.049724 0.000398 -0.021002 -0.000563 0.000960 7 H 0.471757 -0.044513 -0.000016 -0.010542 -0.000292 -0.000563 8 C -0.044513 5.303766 0.000010 -0.055873 0.001084 -0.006399 9 H -0.000016 0.000010 0.468727 -0.042365 -0.002375 0.002273 10 C -0.010542 -0.055873 -0.042365 5.373246 0.387641 0.397088 11 H -0.000292 0.001084 -0.002375 0.387641 0.471723 -0.024064 12 H -0.000563 -0.006399 0.002273 0.397088 -0.024064 0.474399 13 C 0.000187 -0.055821 -0.042370 -0.112888 0.003386 0.000558 14 H -0.000011 -0.006386 0.002274 0.000553 -0.000042 0.001856 15 H 0.000000 0.001084 -0.002377 0.003386 -0.000062 -0.000042 16 C 0.001082 -0.052689 0.407684 0.438539 -0.044473 -0.049728 13 14 15 16 1 H 0.000219 0.000399 -0.000016 0.000011 2 C 0.093384 -0.021006 -0.010562 -0.055837 3 H -0.010567 -0.000564 -0.000293 0.001084 4 H -0.020995 0.000959 -0.000563 -0.006380 5 C -0.018442 0.000460 0.000187 -0.055800 6 H 0.000461 -0.000005 -0.000011 -0.006384 7 H 0.000187 -0.000011 0.000000 0.001082 8 C -0.055821 -0.006386 0.001084 -0.052689 9 H -0.042370 0.002274 -0.002377 0.407684 10 C -0.112888 0.000553 0.003386 0.438539 11 H 0.003386 -0.000042 -0.000062 -0.044473 12 H 0.000558 0.001856 -0.000042 -0.049728 13 C 5.373185 0.397085 0.387641 0.438381 14 H 0.397085 0.474405 -0.024076 -0.049744 15 H 0.387641 -0.024076 0.471745 -0.044466 16 C 0.438381 -0.049744 -0.044466 5.303773 Mulliken atomic charges: 1 1 H 0.207315 2 C -0.433421 3 H 0.218444 4 H 0.223805 5 C -0.433433 6 H 0.223850 7 H 0.218414 8 C -0.224971 9 H 0.207319 10 C -0.433401 11 H 0.218432 12 H 0.223837 13 C -0.433403 14 H 0.223842 15 H 0.218426 16 C -0.225055 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C 0.008828 5 C 0.008831 8 C -0.017656 10 C 0.008868 13 C 0.008865 16 C -0.017735 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.027447 2 C 0.084089 3 H 0.018055 4 H -0.009739 5 C 0.084257 6 H -0.009699 7 H 0.018041 8 C -0.212513 9 H 0.027467 10 C 0.084145 11 H 0.018073 12 H -0.009711 13 C 0.084352 14 H -0.009740 15 H 0.018020 16 C -0.212544 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.092405 3 H 0.000000 4 H 0.000000 5 C 0.092599 6 H 0.000000 7 H 0.000000 8 C -0.185066 9 H 0.000000 10 C 0.092507 11 H 0.000000 12 H 0.000000 13 C 0.092632 14 H 0.000000 15 H 0.000000 16 C -0.185077 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8517 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3783 YY= -35.6414 ZZ= -36.8758 XY= 0.0204 XZ= 2.0244 YZ= -0.0045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4132 YY= 3.3238 ZZ= 2.0894 XY= 0.0204 XZ= 2.0244 YZ= -0.0045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= 0.0029 ZZZ= -0.0007 XYY= -0.0014 XXY= -0.0015 XXZ= 0.0029 XZZ= -0.0002 YZZ= 0.0002 YYZ= 0.0008 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6151 YYYY= -308.2027 ZZZZ= -86.5027 XXXY= 0.1404 XXXZ= 13.2252 YYYX= 0.0426 YYYZ= -0.0271 ZZZX= 2.6543 ZZZY= -0.0069 XXYY= -111.4741 XXZZ= -73.4589 YYZZ= -68.8263 XXYZ= -0.0111 YYXZ= 4.0255 ZZXY= 0.0063 N-N= 2.317649224654D+02 E-N=-1.001870675657D+03 KE= 2.312268753949D+02 Exact polarizability: 64.156 0.020 70.937 5.802 -0.011 49.768 Approx polarizability: 63.866 0.017 69.187 7.398 -0.015 45.882 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 --- -817.8876 -4.9327 -2.1079 -0.0006 -0.0004 0.0002 Low frequencies --- 4.8688 209.5842 396.0987 ****** 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 -- -817.8876 209.5842 396.0987 Red. masses -- 9.8888 2.2190 6.7656 Frc consts -- 3.8974 0.0574 0.6254 IR Inten -- 5.8661 1.5772 0.0000 Raman Activ -- 0.0001 0.0000 16.9142 Depolar (P) -- 0.1870 0.6517 0.3844 Depolar (U) -- 0.3150 0.7891 0.5554 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.03 2 6 0.43 0.06 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 3 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.24 -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 0.20 0.04 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 9 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 10 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 11 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.24 0.01 0.02 12 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.15 -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 0.20 0.04 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 15 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 16 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 4 5 6 A A A Frequencies -- 419.2278 422.0653 497.1325 Red. masses -- 4.3761 1.9981 1.8039 Frc consts -- 0.4531 0.2097 0.2627 IR Inten -- 0.0003 6.3601 0.0000 Raman Activ -- 17.2132 0.0009 3.8765 Depolar (P) -- 0.7500 0.7461 0.5424 Depolar (U) -- 0.8571 0.8546 0.7033 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 2 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 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 0.25 0.23 -0.04 0.18 -0.24 -0.09 0.03 0.36 0.08 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 8 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 9 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 10 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 11 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.03 -0.28 12 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 13 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 14 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.03 -0.36 -0.08 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 7 8 9 A A A Frequencies -- 528.1126 574.8429 876.2072 Red. masses -- 1.5776 2.6371 1.6010 Frc consts -- 0.2592 0.5134 0.7242 IR Inten -- 1.2919 0.0000 170.5283 Raman Activ -- 0.0001 36.2213 0.0816 Depolar (P) -- 0.7485 0.7495 0.7213 Depolar (U) -- 0.8562 0.8568 0.8381 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.37 0.00 -0.19 2 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.03 0.01 3 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.39 0.03 -0.13 4 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.15 0.04 0.04 5 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.03 0.01 6 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.15 -0.04 0.04 7 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.39 -0.03 -0.13 8 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.16 0.00 0.02 9 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.29 0.00 -0.16 10 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.00 11 1 0.00 0.03 0.24 0.06 0.01 0.02 0.33 0.03 -0.10 12 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.13 0.03 0.03 13 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.00 14 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.13 -0.03 0.03 15 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.33 -0.03 -0.10 16 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.14 0.00 0.01 10 11 12 A A A Frequencies -- 876.7216 905.2733 909.6975 Red. masses -- 1.3928 1.1815 1.1448 Frc consts -- 0.6308 0.5705 0.5582 IR Inten -- 1.4382 30.2092 0.0019 Raman Activ -- 9.6664 0.0001 0.7412 Depolar (P) -- 0.7221 0.7271 0.7500 Depolar (U) -- 0.8386 0.8420 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.39 0.00 0.14 0.00 0.11 0.00 0.00 0.06 0.00 2 6 0.00 0.03 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 3 1 -0.27 0.02 0.15 0.42 0.02 -0.17 0.20 -0.11 -0.25 4 1 0.12 -0.05 -0.03 0.18 0.03 -0.05 -0.29 0.20 0.07 5 6 0.00 -0.03 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 6 1 0.12 0.05 -0.03 -0.18 0.03 0.05 0.29 0.19 -0.07 7 1 -0.28 -0.02 0.15 -0.42 0.02 0.17 -0.20 -0.11 0.25 8 6 0.10 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 9 1 0.44 0.00 -0.17 0.00 0.11 0.00 0.00 -0.06 0.00 10 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 11 1 0.34 -0.02 -0.17 0.42 0.02 -0.17 -0.21 0.11 0.26 12 1 -0.15 0.06 0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 13 6 0.01 0.04 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 14 1 -0.15 -0.06 0.04 -0.18 0.03 0.05 -0.29 -0.19 0.07 15 1 0.34 0.02 -0.17 -0.42 0.02 0.16 0.21 0.11 -0.26 16 6 -0.12 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 1019.2062 1087.1488 1097.1409 Red. masses -- 1.2972 1.9468 1.2733 Frc consts -- 0.7940 1.3556 0.9031 IR Inten -- 3.4711 0.0000 38.3728 Raman Activ -- 0.0000 36.4562 0.0000 Depolar (P) -- 0.0529 0.1282 0.0944 Depolar (U) -- 0.1005 0.2273 0.1725 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 2 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 3 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.11 0.14 0.20 4 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.24 -0.08 -0.05 5 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 6 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 7 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 8 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 9 1 0.00 0.20 0.00 0.33 0.00 -0.18 0.42 0.00 -0.16 10 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 11 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.11 0.14 0.20 12 1 -0.23 0.29 0.10 -0.03 -0.09 0.01 0.24 -0.08 -0.05 13 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 14 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 15 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 16 17 18 A A A Frequencies -- 1107.4446 1135.3555 1137.3768 Red. masses -- 1.0524 1.7023 1.0262 Frc consts -- 0.7604 1.2929 0.7821 IR Inten -- 0.0000 4.3008 2.7762 Raman Activ -- 3.5597 0.0000 0.0001 Depolar (P) -- 0.7500 0.5747 0.4912 Depolar (U) -- 0.8571 0.7299 0.6588 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 2 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 3 1 0.26 0.16 0.10 0.32 0.27 0.10 -0.24 -0.12 -0.05 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 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 7 1 -0.25 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 8 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 9 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 10 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 11 1 -0.26 -0.16 -0.10 0.32 0.27 0.10 -0.23 -0.12 -0.05 12 1 0.23 0.25 -0.02 -0.05 -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 -0.23 0.25 0.02 -0.03 0.02 0.04 -0.35 0.18 0.08 15 1 0.26 -0.16 0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 16 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1164.9572 1222.0566 1247.4014 Red. masses -- 1.2572 1.1709 1.2330 Frc consts -- 1.0053 1.0303 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9900 12.6067 7.7111 Depolar (P) -- 0.6649 0.0864 0.7500 Depolar (U) -- 0.7987 0.1590 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.00 0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 2 6 -0.03 0.06 0.02 0.03 0.03 0.04 0.07 0.01 -0.02 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 0.16 0.00 -0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 7 1 0.40 -0.20 0.00 0.03 -0.02 0.01 0.34 -0.07 -0.09 8 6 0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 0.02 0.00 9 1 0.20 0.00 -0.04 0.28 0.00 -0.07 0.00 0.01 0.00 10 6 0.03 -0.06 -0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 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 -0.16 0.01 0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 15 1 -0.40 0.20 0.00 -0.03 0.02 -0.01 -0.34 0.07 0.09 16 6 -0.03 0.00 0.04 0.00 0.00 0.04 0.00 -0.02 0.00 22 23 24 A A A Frequencies -- 1267.1924 1367.8480 1391.5502 Red. masses -- 1.3422 1.4596 1.8720 Frc consts -- 1.2698 1.6090 2.1358 IR Inten -- 6.2082 2.9404 0.0000 Raman Activ -- 0.0000 0.0001 23.8917 Depolar (P) -- 0.1145 0.7370 0.2108 Depolar (U) -- 0.2055 0.8486 0.3481 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 2 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 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 -0.20 -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 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 7 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 9 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 10 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 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 -0.20 -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 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 25 26 27 A A A Frequencies -- 1411.8727 1414.4141 1575.2045 Red. masses -- 1.3656 1.9620 1.4006 Frc consts -- 1.6038 2.3126 2.0476 IR Inten -- 0.0002 1.1724 4.9057 Raman Activ -- 26.1135 0.0043 0.0000 Depolar (P) -- 0.7500 0.7469 0.6268 Depolar (U) -- 0.8571 0.8551 0.7706 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.62 0.00 -0.03 0.01 -0.17 0.00 0.50 0.00 2 6 0.03 0.05 0.05 0.04 0.02 0.08 -0.02 0.01 -0.02 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 -0.07 0.19 -0.04 0.12 -0.38 0.05 0.00 0.14 0.03 7 1 0.04 0.03 -0.06 -0.21 0.09 -0.01 -0.12 0.19 -0.21 8 6 0.00 -0.07 0.00 -0.07 0.00 -0.15 0.00 -0.12 0.00 9 1 0.00 0.61 0.00 -0.03 -0.01 -0.17 0.00 0.50 0.00 10 6 -0.03 -0.05 -0.05 0.04 0.03 0.08 -0.02 0.01 -0.02 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 0.07 -0.20 0.04 0.12 -0.38 0.05 0.00 0.14 0.03 15 1 -0.05 -0.03 0.06 -0.21 0.09 -0.01 -0.12 0.19 -0.21 16 6 0.00 0.07 0.00 -0.07 0.00 -0.15 0.00 -0.12 0.00 28 29 30 A A A Frequencies -- 1605.9438 1677.7115 1679.4458 Red. masses -- 1.2441 1.4322 1.2232 Frc consts -- 1.8905 2.3751 2.0327 IR Inten -- 0.0000 0.2009 11.5205 Raman Activ -- 18.3067 0.0006 0.0116 Depolar (P) -- 0.7500 0.7439 0.7470 Depolar (U) -- 0.8571 0.8532 0.8552 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 2 6 0.00 0.00 0.02 -0.01 0.07 0.03 0.01 0.05 0.03 3 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.30 -0.07 -0.15 -0.31 4 1 0.08 -0.26 0.02 0.11 -0.35 0.03 0.07 -0.31 0.04 5 6 0.00 0.00 -0.02 0.01 0.07 -0.02 0.01 -0.06 0.03 6 1 -0.08 -0.26 -0.02 -0.11 -0.33 -0.03 0.07 0.32 0.04 7 1 0.07 -0.19 0.29 -0.01 -0.08 0.28 -0.07 0.15 -0.32 8 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 9 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 10 6 0.00 0.00 -0.02 -0.01 0.07 0.03 0.01 0.06 0.03 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 0.08 0.26 0.02 -0.11 -0.34 -0.03 0.08 0.34 0.05 15 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 -0.07 0.16 -0.33 16 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 31 32 33 A A A Frequencies -- 1680.6929 1731.9842 3299.1092 Red. masses -- 1.2186 2.5164 1.0603 Frc consts -- 2.0280 4.4476 6.7992 IR Inten -- 0.0070 0.0000 17.1789 Raman Activ -- 18.7384 3.3232 4.7566 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.10 0.00 0.24 2 6 -0.01 -0.06 -0.04 -0.02 -0.11 -0.03 0.00 -0.02 0.00 3 1 0.06 0.15 0.33 0.03 0.02 0.22 -0.07 0.20 -0.10 4 1 -0.07 0.33 -0.05 -0.04 0.32 -0.06 0.03 0.01 0.14 5 6 -0.01 0.06 -0.04 0.02 -0.12 0.03 0.01 0.04 -0.01 6 1 -0.08 -0.33 -0.05 0.04 0.32 0.06 0.06 -0.01 0.34 7 1 0.06 -0.15 0.34 -0.03 0.02 -0.22 -0.14 -0.40 -0.21 8 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 9 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 0.25 10 6 0.01 0.05 0.03 0.02 0.11 0.03 0.01 -0.04 -0.01 11 1 -0.06 -0.15 -0.32 -0.03 -0.02 -0.22 -0.14 0.41 -0.21 12 1 0.07 -0.32 0.05 0.04 -0.32 0.06 0.06 0.01 0.34 13 6 0.01 -0.05 0.03 -0.02 0.11 -0.03 0.00 0.02 0.00 14 1 0.07 0.31 0.04 -0.04 -0.32 -0.06 0.03 -0.01 0.14 15 1 -0.05 0.15 -0.32 0.03 -0.02 0.22 -0.07 -0.21 -0.11 16 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 34 35 36 A A A Frequencies -- 3299.7044 3303.9511 3306.0220 Red. masses -- 1.0590 1.0633 1.0571 Frc consts -- 6.7937 6.8390 6.8075 IR Inten -- 1.8544 0.2547 41.8729 Raman Activ -- 43.9055 148.1445 0.7823 Depolar (P) -- 0.7500 0.2685 0.3338 Depolar (U) -- 0.8571 0.4233 0.5006 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.00 0.08 -0.14 0.00 -0.35 -0.01 0.00 -0.03 2 6 0.00 -0.04 -0.02 0.00 0.02 0.01 0.00 0.03 0.02 3 1 -0.14 0.40 -0.21 0.09 -0.27 0.14 0.11 -0.33 0.17 4 1 0.07 0.02 0.39 -0.04 -0.01 -0.21 -0.06 -0.02 -0.35 5 6 0.00 -0.02 0.01 0.00 -0.03 0.01 0.00 0.03 -0.01 6 1 -0.04 0.01 -0.23 -0.05 0.01 -0.26 0.05 -0.01 0.31 7 1 0.07 0.21 0.11 0.11 0.32 0.17 -0.10 -0.29 -0.15 8 6 0.00 0.00 -0.01 0.01 0.00 0.03 0.00 0.00 0.00 9 1 0.03 0.00 0.09 0.14 0.00 0.36 0.01 0.00 0.03 10 6 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 11 1 0.07 -0.20 0.11 -0.11 0.31 -0.16 0.10 -0.29 0.15 12 1 -0.04 -0.01 -0.22 0.05 0.01 0.25 -0.05 -0.01 -0.32 13 6 0.01 0.04 -0.02 0.00 0.02 -0.01 0.00 0.03 -0.02 14 1 0.06 -0.02 0.38 0.04 -0.01 0.20 0.06 -0.02 0.35 15 1 -0.14 -0.40 -0.21 -0.09 -0.27 -0.14 -0.12 -0.33 -0.17 16 6 0.00 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3316.8291 3319.4306 3372.4541 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0502 7.0350 7.4691 IR Inten -- 26.4641 0.0964 6.2508 Raman Activ -- 1.3867 318.7036 0.0762 Depolar (P) -- 0.1065 0.1416 0.6957 Depolar (U) -- 0.1924 0.2481 0.8205 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 0.00 0.55 0.22 0.00 0.56 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 -0.04 3 1 0.02 -0.06 0.03 0.04 -0.12 0.06 0.10 -0.29 0.14 4 1 -0.03 -0.01 -0.19 -0.05 -0.02 -0.28 0.06 0.03 0.36 5 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 0.02 0.04 6 1 -0.03 0.01 -0.20 -0.05 0.02 -0.27 -0.06 0.03 -0.37 7 1 0.02 0.06 0.03 0.04 0.12 0.06 -0.10 -0.30 -0.14 8 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 9 1 0.24 0.00 0.60 -0.19 0.00 -0.48 0.00 0.00 0.01 10 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 11 1 0.03 -0.08 0.04 -0.04 0.11 -0.06 0.10 -0.30 0.14 12 1 -0.04 -0.01 -0.23 0.04 0.01 0.25 0.06 0.03 0.37 13 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 14 1 -0.04 0.01 -0.23 0.04 -0.01 0.25 -0.06 0.03 -0.34 15 1 0.03 0.09 0.05 -0.04 -0.12 -0.06 -0.09 -0.28 -0.13 16 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3378.0628 3378.4727 3382.9711 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4932 7.4892 7.4994 IR Inten -- 0.0042 0.0441 43.2364 Raman Activ -- 122.7379 95.2097 0.0964 Depolar (P) -- 0.6478 0.7406 0.7477 Depolar (U) -- 0.7863 0.8510 0.8556 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.00 0.15 0.02 0.00 0.05 0.06 0.00 0.16 2 6 -0.02 0.03 -0.05 0.01 -0.01 0.03 -0.01 0.02 -0.04 3 1 0.12 -0.36 0.17 -0.06 0.18 -0.09 0.09 -0.27 0.13 4 1 0.07 0.03 0.44 -0.04 -0.02 -0.25 0.06 0.03 0.36 5 6 -0.01 -0.02 -0.03 -0.02 -0.03 -0.05 -0.01 -0.02 -0.04 6 1 0.04 -0.02 0.23 0.07 -0.03 0.46 0.05 -0.03 0.35 7 1 0.06 0.19 0.09 0.12 0.35 0.17 0.09 0.26 0.12 8 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 9 1 -0.06 0.00 -0.15 -0.01 0.00 -0.04 0.06 0.00 0.16 10 6 0.02 -0.03 0.05 -0.01 0.02 -0.03 -0.01 0.02 -0.04 11 1 -0.11 0.34 -0.16 0.07 -0.21 0.10 0.09 -0.26 0.13 12 1 -0.07 -0.03 -0.43 0.04 0.02 0.28 0.05 0.03 0.35 13 6 0.01 0.02 0.03 0.02 0.03 0.05 -0.01 -0.02 -0.04 14 1 -0.04 0.02 -0.24 -0.07 0.03 -0.45 0.06 -0.03 0.38 15 1 -0.07 -0.20 -0.10 -0.12 -0.34 -0.16 0.10 0.28 0.14 16 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12762 447.36643 730.10765 X 0.99990 0.00139 0.01381 Y -0.00139 1.00000 -0.00003 Z -0.01382 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19361 0.11863 Rotational constants (GHZ): 4.59073 4.03415 2.47188 1 imaginary frequencies ignored. Zero-point vibrational energy 400712.6 (Joules/Mol) 95.77261 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.54 569.90 603.17 607.26 715.26 (Kelvin) 759.84 827.07 1260.67 1261.41 1302.48 1308.85 1466.41 1564.16 1578.54 1593.36 1633.52 1636.43 1676.11 1758.26 1794.73 1823.20 1968.03 2002.13 2031.37 2035.02 2266.37 2310.59 2413.85 2416.34 2418.14 2491.94 4746.68 4747.53 4753.64 4756.62 4772.17 4775.91 4852.20 4860.27 4860.86 4867.33 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124118 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.847 73.261 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.886 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 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 0.812576D-57 -57.090136 -131.454896 Total V=0 0.129299D+14 13.111594 30.190562 Vib (Bot) 0.216735D-69 -69.664072 -160.407453 Vib (Bot) 1 0.947826D+00 -0.023271 -0.053585 Vib (Bot) 2 0.451261D+00 -0.345572 -0.795710 Vib (Bot) 3 0.419087D+00 -0.377696 -0.869676 Vib (Bot) 4 0.415367D+00 -0.381568 -0.878593 Vib (Bot) 5 0.331443D+00 -0.479592 -1.104300 Vib (Bot) 6 0.303363D+00 -0.518037 -1.192824 Vib (Bot) 7 0.266453D+00 -0.574380 -1.322558 Vib (V=0) 0.344873D+01 0.537659 1.238005 Vib (V=0) 1 0.157162D+01 0.196348 0.452108 Vib (V=0) 2 0.117353D+01 0.069492 0.160012 Vib (V=0) 3 0.115241D+01 0.061606 0.141852 Vib (V=0) 4 0.115002D+01 0.060706 0.139782 Vib (V=0) 5 0.109988D+01 0.041345 0.095200 Vib (V=0) 6 0.108483D+01 0.035363 0.081426 Vib (V=0) 7 0.106657D+01 0.027988 0.064444 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128274D+06 5.108138 11.761923 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000018182 -0.000005307 0.000031458 2 6 -0.000001405 -0.000023263 -0.000069576 3 1 -0.000017077 0.000013268 0.000041769 4 1 -0.000019833 0.000021577 0.000002256 5 6 -0.000062426 -0.000036563 -0.000001664 6 1 -0.000005415 -0.000006421 0.000005207 7 1 0.000031785 -0.000000650 -0.000036543 8 6 0.000108876 0.000044295 0.000076684 9 1 -0.000018080 0.000020025 0.000008792 10 6 0.000043031 0.000010899 -0.000037893 11 1 0.000000300 0.000014738 0.000004526 12 1 0.000014168 -0.000013804 -0.000032328 13 6 0.000008584 -0.000048657 0.000008260 14 1 -0.000010553 0.000025968 0.000029838 15 1 0.000005620 0.000003781 -0.000013734 16 6 -0.000059393 -0.000019888 -0.000017051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108876 RMS 0.000032821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042219 RMS 0.000007027 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 --- -0.02595 0.00135 0.00389 0.00476 0.00565 Eigenvalues --- 0.00603 0.00707 0.00855 0.01176 0.01236 Eigenvalues --- 0.01326 0.01446 0.01478 0.01550 0.01685 Eigenvalues --- 0.01813 0.01928 0.02046 0.02147 0.02165 Eigenvalues --- 0.03178 0.03913 0.04209 0.04736 0.05453 Eigenvalues --- 0.06224 0.06569 0.06675 0.17432 0.17774 Eigenvalues --- 0.18930 0.21720 0.22786 0.24014 0.24500 Eigenvalues --- 0.25010 0.25883 0.27830 0.28496 0.29318 Eigenvalues --- 0.30169 0.30852 Eigenvectors required to have negative eigenvalues: R9 R19 R11 R13 R25 1 -0.29968 0.28993 -0.20289 -0.20094 0.19479 R20 R10 D115 R21 R23 1 0.19478 -0.12757 -0.11934 0.11837 0.11611 Angle between quadratic step and forces= 69.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014713 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00000 0.00000 0.00004 0.00004 2.03306 R2 6.04460 0.00002 0.00000 0.00160 0.00160 6.04620 R3 6.04530 0.00000 0.00000 0.00090 0.00090 6.04620 R4 6.75266 0.00001 0.00000 0.00102 0.00102 6.75368 R5 2.03325 0.00002 0.00000 0.00008 0.00008 2.03333 R6 2.03011 -0.00002 0.00000 -0.00009 -0.00009 2.03002 R7 2.62547 -0.00002 0.00000 -0.00013 -0.00013 2.62534 R8 6.04608 0.00000 0.00000 0.00012 0.00012 6.04620 R9 3.81779 -0.00001 0.00000 0.00027 0.00027 3.81806 R10 4.52078 0.00000 0.00000 -0.00008 -0.00008 4.52070 R11 4.64288 0.00000 0.00000 0.00043 0.00043 4.64331 R12 5.05817 0.00000 0.00000 0.00018 0.00018 5.05834 R13 4.64257 0.00001 0.00000 0.00074 0.00074 4.64331 R14 5.24785 -0.00001 0.00000 -0.00032 -0.00032 5.24753 R15 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R16 2.03341 -0.00002 0.00000 -0.00008 -0.00008 2.03333 R17 2.62510 0.00004 0.00000 0.00023 0.00023 2.62534 R18 6.04614 -0.00001 0.00000 0.00006 0.00006 6.04620 R19 3.81801 0.00001 0.00000 0.00005 0.00005 3.81806 R20 4.64306 0.00000 0.00000 0.00025 0.00025 4.64331 R21 4.52035 0.00000 0.00000 0.00035 0.00035 4.52070 R22 5.05847 -0.00001 0.00000 -0.00013 -0.00013 5.05834 R23 4.52072 0.00001 0.00000 -0.00002 -0.00002 4.52070 R24 5.24751 0.00000 0.00000 0.00001 0.00001 5.24753 R25 4.64368 -0.00001 0.00000 -0.00037 -0.00037 4.64331 R26 6.75342 0.00000 0.00000 0.00026 0.00026 6.75368 R27 5.05765 0.00002 0.00000 0.00069 0.00069 5.05834 R28 5.24621 0.00002 0.00000 0.00132 0.00132 5.24753 R29 5.05823 -0.00002 0.00000 0.00011 0.00011 5.05834 R30 5.24777 -0.00001 0.00000 -0.00024 -0.00024 5.24753 R31 5.44031 0.00000 0.00000 0.00023 0.00023 5.44054 R32 2.03312 -0.00001 0.00000 -0.00006 -0.00006 2.03306 R33 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R34 2.03008 -0.00002 0.00000 -0.00006 -0.00006 2.03002 R35 2.62541 -0.00003 0.00000 -0.00007 -0.00007 2.62534 R36 2.02994 0.00003 0.00000 0.00008 0.00008 2.03002 R37 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R38 2.62537 0.00001 0.00000 -0.00004 -0.00004 2.62534 A1 0.77322 0.00000 0.00000 -0.00015 -0.00015 0.77308 A2 1.98635 0.00001 0.00000 0.00016 0.00016 1.98651 A3 2.07732 -0.00001 0.00000 -0.00024 -0.00024 2.07707 A4 2.37296 0.00000 0.00000 0.00022 0.00022 2.37318 A5 1.49279 -0.00001 0.00000 0.00018 0.00018 1.49297 A6 1.51949 0.00001 0.00000 0.00032 0.00032 1.51981 A7 2.28739 0.00000 0.00000 0.00025 0.00025 2.28763 A8 2.07468 0.00000 0.00000 0.00006 0.00006 2.07474 A9 1.14281 0.00000 0.00000 -0.00022 -0.00022 1.14259 A10 1.68337 0.00000 0.00000 -0.00021 -0.00021 1.68316 A11 2.14108 0.00001 0.00000 -0.00017 -0.00017 2.14092 A12 1.43583 0.00000 0.00000 -0.00014 -0.00014 1.43568 A13 2.22234 0.00000 0.00000 -0.00007 -0.00007 2.22228 A14 0.70831 0.00000 0.00000 -0.00005 -0.00005 0.70827 A15 1.12370 0.00001 0.00000 0.00001 0.00001 1.12371 A16 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-1.61230 D114 1.17476 0.00000 0.00000 0.00006 0.00006 1.17482 D115 -2.24130 0.00000 0.00000 0.00023 0.00023 -2.24107 D116 -1.38849 0.00000 0.00000 0.00030 0.00030 -1.38819 D117 -1.74417 0.00000 0.00000 0.00029 0.00029 -1.74388 D118 2.87088 0.00000 0.00000 0.00015 0.00015 2.87103 D119 -0.62532 0.00000 0.00000 0.00029 0.00029 -0.62503 D120 1.48654 0.00001 0.00000 0.00010 0.00010 1.48665 D121 2.33936 0.00000 0.00000 0.00017 0.00017 2.33952 D122 1.98368 0.00000 0.00000 0.00016 0.00016 1.98384 D123 0.31554 0.00000 0.00000 0.00002 0.00002 0.31556 D124 3.10253 0.00001 0.00000 0.00016 0.00016 3.10268 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001299 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-8.939592D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,10) 3.1987 -DE/DX = 0.0 ! ! R3 R(1,13) 3.199 -DE/DX = 0.0 ! ! R4 R(1,16) 3.5734 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0759 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0743 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3893 -DE/DX = 0.0 ! ! R8 R(2,9) 3.1994 -DE/DX = 0.0 ! ! R9 R(2,13) 2.0203 -DE/DX = 0.0 ! ! R10 R(2,14) 2.3923 -DE/DX = 0.0 ! ! R11 R(2,15) 2.4569 -DE/DX = 0.0 ! ! R12 R(2,16) 2.6767 -DE/DX = 0.0 ! ! R13 R(3,13) 2.4567 -DE/DX = 0.0 ! ! R14 R(4,16) 2.777 -DE/DX = 0.0 ! ! R15 R(5,6) 1.0742 -DE/DX = 0.0 ! ! R16 R(5,7) 1.076 -DE/DX = 0.0 ! ! R17 R(5,8) 1.3891 -DE/DX = 0.0 ! ! R18 R(5,9) 3.1995 -DE/DX = 0.0 ! ! R19 R(5,10) 2.0204 -DE/DX = 0.0 ! ! R20 R(5,11) 2.457 -DE/DX = 0.0 ! ! R21 R(5,12) 2.3921 -DE/DX = 0.0 ! ! R22 R(5,16) 2.6768 -DE/DX = 0.0 ! ! R23 R(6,10) 2.3923 -DE/DX = 0.0 ! ! R24 R(6,16) 2.7769 -DE/DX = 0.0 ! ! R25 R(7,10) 2.4573 -DE/DX = 0.0 ! ! R26 R(8,9) 3.5738 -DE/DX = 0.0 ! ! R27 R(8,10) 2.6764 -DE/DX = 0.0 ! ! R28 R(8,12) 2.7762 -DE/DX = 0.0 ! ! R29 R(8,13) 2.6767 -DE/DX = 0.0 ! ! R30 R(8,14) 2.777 -DE/DX = 0.0 ! ! R31 R(8,16) 2.8789 -DE/DX = 0.0 ! ! R32 R(9,16) 1.0759 -DE/DX = 0.0 ! ! R33 R(10,11) 1.076 -DE/DX = 0.0 ! ! R34 R(10,12) 1.0743 -DE/DX = 0.0 ! ! R35 R(10,16) 1.3893 -DE/DX = 0.0 ! ! R36 R(13,14) 1.0742 -DE/DX = 0.0 ! ! R37 R(13,15) 1.076 -DE/DX = 0.0 ! ! R38 R(13,16) 1.3893 -DE/DX = 0.0 ! ! A1 A(10,1,13) 44.3024 -DE/DX = 0.0 ! ! A2 A(3,2,4) 113.8096 -DE/DX = 0.0 ! ! A3 A(3,2,8) 119.0216 -DE/DX = 0.0 ! ! A4 A(3,2,9) 135.9607 -DE/DX = 0.0 ! ! A5 A(3,2,14) 85.5307 -DE/DX = 0.0 ! ! A6 A(3,2,15) 87.0603 -DE/DX = 0.0 ! ! A7 A(3,2,16) 131.0576 -DE/DX = 0.0 ! ! A8 A(4,2,8) 118.8704 -DE/DX = 0.0 ! ! A9 A(4,2,9) 65.478 -DE/DX = 0.0 ! ! A10 A(4,2,13) 96.45 -DE/DX = 0.0 ! ! A11 A(4,2,14) 122.675 -DE/DX = 0.0 ! ! A12 A(4,2,15) 82.2669 -DE/DX = 0.0 ! ! A13 A(8,2,15) 127.3309 -DE/DX = 0.0 ! ! A14 A(9,2,13) 40.5834 -DE/DX = 0.0 ! ! A15 A(9,2,14) 64.3832 -DE/DX = 0.0 ! ! A16 A(9,2,15) 48.9193 -DE/DX = 0.0 ! ! A17 A(14,2,15) 43.5898 -DE/DX = 0.0 ! ! A18 A(14,2,16) 49.2324 -DE/DX = 0.0 ! ! A19 A(15,2,16) 48.8027 -DE/DX = 0.0 ! ! A20 A(6,5,7) 113.8257 -DE/DX = 0.0 ! ! A21 A(6,5,8) 118.8805 -DE/DX = 0.0 ! ! A22 A(6,5,9) 65.4601 -DE/DX = 0.0 ! ! A23 A(6,5,11) 82.2643 -DE/DX = 0.0 ! ! A24 A(6,5,12) 122.6727 -DE/DX = 0.0 ! ! A25 A(7,5,8) 118.9949 -DE/DX = 0.0 ! ! A26 A(7,5,9) 135.9879 -DE/DX = 0.0 ! ! A27 A(7,5,11) 87.0883 -DE/DX = 0.0 ! ! A28 A(7,5,12) 85.5529 -DE/DX = 0.0 ! ! A29 A(7,5,16) 131.0842 -DE/DX = 0.0 ! ! A30 A(8,5,11) 127.3153 -DE/DX = 0.0 ! ! A31 A(9,5,10) 40.5843 -DE/DX = 0.0 ! ! A32 A(9,5,11) 48.9188 -DE/DX = 0.0 ! ! A33 A(9,5,12) 64.3899 -DE/DX = 0.0 ! ! A34 A(11,5,12) 43.5948 -DE/DX = 0.0 ! ! A35 A(11,5,16) 48.7997 -DE/DX = 0.0 ! ! A36 A(12,5,16) 49.2363 -DE/DX = 0.0 ! ! A37 A(1,8,2) 118.1831 -DE/DX = 0.0 ! ! A38 A(1,8,5) 118.1871 -DE/DX = 0.0 ! ! A39 A(1,8,9) 137.1604 -DE/DX = 0.0 ! ! A40 A(1,8,12) 86.7759 -DE/DX = 0.0 ! ! A41 A(1,8,14) 86.7889 -DE/DX = 0.0 ! ! A42 A(2,8,5) 120.5055 -DE/DX = 0.0 ! ! A43 A(2,8,10) 96.2275 -DE/DX = 0.0 ! ! A44 A(2,8,12) 106.9393 -DE/DX = 0.0 ! ! A45 A(5,8,13) 96.2339 -DE/DX = 0.0 ! ! A46 A(5,8,14) 106.9446 -DE/DX = 0.0 ! ! A47 A(9,8,10) 36.2109 -DE/DX = 0.0 ! ! A48 A(9,8,12) 55.8586 -DE/DX = 0.0 ! ! A49 A(9,8,13) 36.2108 -DE/DX = 0.0 ! ! A50 A(9,8,14) 55.8496 -DE/DX = 0.0 ! ! A51 A(10,8,13) 53.5683 -DE/DX = 0.0 ! ! A52 A(10,8,14) 59.4477 -DE/DX = 0.0 ! ! A53 A(12,8,13) 59.4552 -DE/DX = 0.0 ! ! A54 A(12,8,14) 54.8008 -DE/DX = 0.0 ! ! A55 A(12,8,16) 44.1487 -DE/DX = 0.0 ! ! A56 A(14,8,16) 44.1389 -DE/DX = 0.0 ! ! A57 A(2,9,5) 44.2949 -DE/DX = 0.0 ! ! A58 A(1,10,5) 40.5947 -DE/DX = 0.0 ! ! A59 A(1,10,6) 64.3976 -DE/DX = 0.0 ! ! A60 A(1,10,7) 48.9189 -DE/DX = 0.0 ! ! A61 A(1,10,11) 135.9711 -DE/DX = 0.0 ! ! A62 A(1,10,12) 65.4363 -DE/DX = 0.0 ! ! A63 A(6,10,7) 43.5896 -DE/DX = 0.0 ! ! A64 A(6,10,8) 49.2379 -DE/DX = 0.0 ! ! A65 A(6,10,11) 85.5392 -DE/DX = 0.0 ! ! A66 A(6,10,12) 122.6549 -DE/DX = 0.0 ! ! A67 A(7,10,8) 48.7958 -DE/DX = 0.0 ! ! A68 A(7,10,11) 87.0719 -DE/DX = 0.0 ! ! A69 A(7,10,12) 82.2512 -DE/DX = 0.0 ! ! A70 A(7,10,16) 127.3287 -DE/DX = 0.0 ! ! A71 A(8,10,11) 131.068 -DE/DX = 0.0 ! ! A72 A(11,10,12) 113.8259 -DE/DX = 0.0 ! ! A73 A(11,10,16) 119.0089 -DE/DX = 0.0 ! ! A74 A(12,10,16) 118.8739 -DE/DX = 0.0 ! ! A75 A(1,13,2) 40.5893 -DE/DX = 0.0 ! ! A76 A(1,13,3) 48.9265 -DE/DX = 0.0 ! ! A77 A(1,13,14) 65.4708 -DE/DX = 0.0 ! ! A78 A(1,13,15) 135.9756 -DE/DX = 0.0 ! ! A79 A(3,13,8) 48.8063 -DE/DX = 0.0 ! ! A80 A(3,13,14) 82.2703 -DE/DX = 0.0 ! ! A81 A(3,13,15) 87.0682 -DE/DX = 0.0 ! ! A82 A(3,13,16) 127.3328 -DE/DX = 0.0 ! ! A83 A(8,13,15) 131.0677 -DE/DX = 0.0 ! ! A84 A(14,13,15) 113.8183 -DE/DX = 0.0 ! ! A85 A(14,13,16) 118.8654 -DE/DX = 0.0 ! ! A86 A(15,13,16) 119.0127 -DE/DX = 0.0 ! ! A87 A(1,16,2) 36.2139 -DE/DX = 0.0 ! ! A88 A(1,16,4) 55.8564 -DE/DX = 0.0 ! ! A89 A(1,16,5) 36.2115 -DE/DX = 0.0 ! ! A90 A(1,16,6) 55.856 -DE/DX = 0.0 ! ! A91 A(1,16,9) 137.1942 -DE/DX = 0.0 ! ! A92 A(2,16,5) 53.5658 -DE/DX = 0.0 ! ! A93 A(2,16,6) 59.4528 -DE/DX = 0.0 ! ! A94 A(2,16,10) 96.2163 -DE/DX = 0.0 ! ! A95 A(4,16,5) 59.4491 -DE/DX = 0.0 ! ! A96 A(4,16,6) 54.8044 -DE/DX = 0.0 ! ! A97 A(4,16,8) 44.1424 -DE/DX = 0.0 ! ! A98 A(4,16,9) 86.8147 -DE/DX = 0.0 ! ! A99 A(4,16,10) 106.9313 -DE/DX = 0.0 ! ! A100 A(4,16,13) 59.4782 -DE/DX = 0.0 ! ! A101 A(5,16,13) 96.2246 -DE/DX = 0.0 ! ! A102 A(6,16,8) 44.1413 -DE/DX = 0.0 ! ! A103 A(6,16,9) 86.8072 -DE/DX = 0.0 ! ! A104 A(6,16,13) 106.937 -DE/DX = 0.0 ! ! A105 A(9,16,10) 118.1957 -DE/DX = 0.0 ! ! A106 A(9,16,13) 118.1942 -DE/DX = 0.0 ! ! A107 A(10,16,13) 120.4913 -DE/DX = 0.0 ! ! D1 D(13,1,10,5) 118.3607 -DE/DX = 0.0 ! ! D2 D(13,1,10,6) 103.3544 -DE/DX = 0.0 ! ! D3 D(13,1,10,7) 152.9804 -DE/DX = 0.0 ! ! D4 D(13,1,10,11) 155.054 -DE/DX = 0.0 ! ! D5 D(13,1,10,12) -105.3778 -DE/DX = 0.0 ! ! D6 D(10,1,13,2) -118.3759 -DE/DX = 0.0 ! ! D7 D(10,1,13,3) -152.9994 -DE/DX = 0.0 ! ! D8 D(10,1,13,14) 105.3696 -DE/DX = 0.0 ! ! D9 D(10,1,13,15) -155.0411 -DE/DX = 0.0 ! ! D10 D(3,2,8,1) 18.1015 -DE/DX = 0.0 ! ! D11 D(3,2,8,5) 177.7653 -DE/DX = 0.0 ! ! D12 D(3,2,8,10) 134.0255 -DE/DX = 0.0 ! ! D13 D(3,2,8,12) 113.6389 -DE/DX = 0.0 ! ! D14 D(4,2,8,1) 164.5182 -DE/DX = 0.0 ! ! D15 D(4,2,8,5) -35.818 -DE/DX = 0.0 ! ! D16 D(4,2,8,10) -79.5578 -DE/DX = 0.0 ! ! D17 D(4,2,8,12) -99.9445 -DE/DX = 0.0 ! ! D18 D(15,2,8,1) -92.3466 -DE/DX = 0.0 ! ! D19 D(15,2,8,5) 67.3172 -DE/DX = 0.0 ! ! D20 D(15,2,8,10) 23.5773 -DE/DX = 0.0 ! ! D21 D(15,2,8,12) 3.1907 -DE/DX = 0.0 ! ! D22 D(3,2,9,5) -155.0412 -DE/DX = 0.0 ! ! D23 D(4,2,9,5) 105.371 -DE/DX = 0.0 ! ! D24 D(13,2,9,5) -118.3798 -DE/DX = 0.0 ! ! D25 D(14,2,9,5) -103.3684 -DE/DX = 0.0 ! ! D26 D(15,2,9,5) -153.0054 -DE/DX = 0.0 ! ! D27 D(4,2,13,1) 148.4435 -DE/DX = 0.0 ! ! D28 D(9,2,13,1) 109.16 -DE/DX = 0.0 ! ! D29 D(3,2,16,1) -99.6886 -DE/DX = 0.0 ! ! D30 D(3,2,16,5) -146.1082 -DE/DX = 0.0 ! ! D31 D(3,2,16,6) -172.3996 -DE/DX = 0.0 ! ! D32 D(3,2,16,10) -123.5034 -DE/DX = 0.0 ! ! D33 D(14,2,16,1) -72.2447 -DE/DX = 0.0 ! ! D34 D(14,2,16,5) -118.6643 -DE/DX = 0.0 ! ! D35 D(14,2,16,6) -144.9558 -DE/DX = 0.0 ! ! D36 D(14,2,16,10) -96.0595 -DE/DX = 0.0 ! ! D37 D(15,2,16,1) -131.1636 -DE/DX = 0.0 ! ! D38 D(15,2,16,5) -177.5833 -DE/DX = 0.0 ! ! D39 D(15,2,16,6) 156.1253 -DE/DX = 0.0 ! ! D40 D(15,2,16,10) -154.9785 -DE/DX = 0.0 ! ! D41 D(6,5,8,1) -164.54 -DE/DX = 0.0 ! ! D42 D(6,5,8,2) 35.797 -DE/DX = 0.0 ! ! D43 D(6,5,8,13) 79.5237 -DE/DX = 0.0 ! ! D44 D(6,5,8,14) 99.9028 -DE/DX = 0.0 ! ! D45 D(7,5,8,1) -18.1191 -DE/DX = 0.0 ! ! D46 D(7,5,8,2) -177.7821 -DE/DX = 0.0 ! ! D47 D(7,5,8,13) -134.0554 -DE/DX = 0.0 ! ! D48 D(7,5,8,14) -113.6763 -DE/DX = 0.0 ! ! D49 D(11,5,8,1) 92.3311 -DE/DX = 0.0 ! ! D50 D(11,5,8,2) -67.3319 -DE/DX = 0.0 ! ! D51 D(11,5,8,13) -23.6052 -DE/DX = 0.0 ! ! D52 D(11,5,8,14) -3.2262 -DE/DX = 0.0 ! ! D53 D(6,5,9,2) -105.3822 -DE/DX = 0.0 ! ! D54 D(7,5,9,2) 155.0317 -DE/DX = 0.0 ! ! D55 D(10,5,9,2) 118.3548 -DE/DX = 0.0 ! ! D56 D(11,5,9,2) 152.9801 -DE/DX = 0.0 ! ! D57 D(12,5,9,2) 103.3414 -DE/DX = 0.0 ! ! D58 D(9,5,10,1) -109.1822 -DE/DX = 0.0 ! ! D59 D(7,5,16,1) 99.66 -DE/DX = 0.0 ! ! D60 D(7,5,16,2) 146.0831 -DE/DX = 0.0 ! ! D61 D(7,5,16,4) 172.3768 -DE/DX = 0.0 ! ! D62 D(7,5,16,13) 123.4944 -DE/DX = 0.0 ! ! D63 D(11,5,16,1) 131.1379 -DE/DX = 0.0 ! ! D64 D(11,5,16,2) 177.561 -DE/DX = 0.0 ! ! D65 D(11,5,16,4) -156.1453 -DE/DX = 0.0 ! ! D66 D(11,5,16,13) 154.9723 -DE/DX = 0.0 ! ! D67 D(12,5,16,1) 72.2124 -DE/DX = 0.0 ! ! D68 D(12,5,16,2) 118.6355 -DE/DX = 0.0 ! ! D69 D(12,5,16,4) 144.9292 -DE/DX = 0.0 ! ! D70 D(12,5,16,13) 96.0468 -DE/DX = 0.0 ! ! D71 D(5,6,10,16) 116.2897 -DE/DX = 0.0 ! ! D72 D(2,8,10,6) 96.0648 -DE/DX = 0.0 ! ! D73 D(2,8,10,7) 154.9839 -DE/DX = 0.0 ! ! D74 D(2,8,10,11) 123.5235 -DE/DX = 0.0 ! ! D75 D(9,8,10,6) 72.2359 -DE/DX = 0.0 ! ! D76 D(9,8,10,7) 131.155 -DE/DX = 0.0 ! ! D77 D(9,8,10,11) 99.6946 -DE/DX = 0.0 ! ! D78 D(13,8,10,6) 118.6506 -DE/DX = 0.0 ! ! D79 D(13,8,10,7) 177.5697 -DE/DX = 0.0 ! ! D80 D(13,8,10,11) 146.1093 -DE/DX = 0.0 ! ! D81 D(14,8,10,6) 144.9431 -DE/DX = 0.0 ! ! D82 D(14,8,10,7) -156.1378 -DE/DX = 0.0 ! ! D83 D(14,8,10,11) 172.4018 -DE/DX = 0.0 ! ! D84 D(10,8,12,5) 51.7208 -DE/DX = 0.0 ! ! D85 D(5,8,13,3) -154.9792 -DE/DX = 0.0 ! ! D86 D(5,8,13,15) -123.4977 -DE/DX = 0.0 ! ! D87 D(9,8,13,3) -131.1706 -DE/DX = 0.0 ! ! D88 D(9,8,13,15) -99.6891 -DE/DX = 0.0 ! ! D89 D(10,8,13,3) -177.5854 -DE/DX = 0.0 ! ! D90 D(10,8,13,15) -146.1039 -DE/DX = 0.0 ! ! D91 D(12,8,13,3) 156.1163 -DE/DX = 0.0 ! ! D92 D(12,8,13,15) -172.4022 -DE/DX = 0.0 ! ! D93 D(13,8,14,2) -51.7237 -DE/DX = 0.0 ! ! D94 D(12,8,16,4) 179.9867 -DE/DX = 0.0 ! ! D95 D(12,8,16,6) -97.2852 -DE/DX = 0.0 ! ! D96 D(14,8,16,4) 97.2682 -DE/DX = 0.0 ! ! D97 D(14,8,16,6) 179.9963 -DE/DX = 0.0 ! ! D98 D(7,10,16,2) -23.6012 -DE/DX = 0.0 ! ! D99 D(7,10,16,4) -3.2236 -DE/DX = 0.0 ! ! D100 D(7,10,16,9) 92.3598 -DE/DX = 0.0 ! ! D101 D(7,10,16,13) -67.3223 -DE/DX = 0.0 ! ! D102 D(11,10,16,2) -134.0522 -DE/DX = 0.0 ! ! D103 D(11,10,16,4) -113.6746 -DE/DX = 0.0 ! ! D104 D(11,10,16,9) -18.0912 -DE/DX = 0.0 ! ! D105 D(11,10,16,13) -177.7734 -DE/DX = 0.0 ! ! D106 D(12,10,16,2) 79.5126 -DE/DX = 0.0 ! ! D107 D(12,10,16,4) 99.8902 -DE/DX = 0.0 ! ! D108 D(12,10,16,9) -164.5264 -DE/DX = 0.0 ! ! D109 D(12,10,16,13) 35.7914 -DE/DX = 0.0 ! ! D110 D(3,13,16,4) -25.2802 -DE/DX = 0.0 ! ! D111 D(3,13,16,5) 23.5825 -DE/DX = 0.0 ! ! D112 D(3,13,16,6) 3.2035 -DE/DX = 0.0 ! ! D113 D(3,13,16,9) -92.3737 -DE/DX = 0.0 ! ! D114 D(3,13,16,10) 67.3088 -DE/DX = 0.0 ! ! D115 D(14,13,16,4) -128.4171 -DE/DX = 0.0 ! ! D116 D(14,13,16,5) -79.5544 -DE/DX = 0.0 ! ! D117 D(14,13,16,6) -99.9335 -DE/DX = 0.0 ! ! D118 D(14,13,16,9) 164.4893 -DE/DX = 0.0 ! ! D119 D(14,13,16,10) -35.8282 -DE/DX = 0.0 ! ! D120 D(15,13,16,4) 85.1727 -DE/DX = 0.0 ! ! D121 D(15,13,16,5) 134.0354 -DE/DX = 0.0 ! ! D122 D(15,13,16,6) 113.6563 -DE/DX = 0.0 ! ! D123 D(15,13,16,9) 18.0791 -DE/DX = 0.0 ! ! D124 D(15,13,16,10) 177.7616 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-122|Freq|RHF|3-21G|C6H10|CMA209|31-Jan-2013|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Chair_TS_guess1 ||0,1|H,-0.441866831,-0.0441237516,1.4328331394|C,1.4749625946,-0.7785 976917,0.8982021669|H,1.9680804538,-0.2791744198,1.7137255568|H,2.0054 272447,-1.6377663734,0.5314207825|C,-0.5807873309,-1.3699840343,-0.216 944182|H,-0.1727389521,-2.2641491807,-0.6504698395|H,-1.6551838001,-1. 3214802401,-0.2511720172|C,0.0866078265,-0.7747684339,0.8460831473|H,1 .8119795581,-0.8732536326,-2.2820363637|C,-0.1048375776,-0.1388793918, -1.7466122862|H,-0.5980242127,-0.6380409691,-2.5623250812|H,-0.6351669 021,0.7200637249,-1.3791478898|C,1.9509881669,0.4521492914,-0.63157766 56|H,1.5430286081,1.34647136,-0.198388549|H,3.0253152914,0.4035166352, 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SHAKESPEARE Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 31 11:13:02 2013.