Entering Link 1 = C:\G09W\l1.exe PID= 4240. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 15-Mar-2013 ****************************************** %chk=E:\3rdyearcomplab\Module3\1_5hexadiene\TS\Chair\chair_ts_guess_redo.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.58925 -3.01202 0.6232 C 0.51269 -2.17957 0.47883 H -0.49599 -4.07778 0.52911 H -1.5641 -2.61758 0.8326 C 1.79965 -2.62501 0.20786 H 0.35931 -1.12017 0.58379 H 2.61821 -1.94002 0.10537 H 2.01221 -3.67142 0.09285 C -0.89755 -2.85725 -1.55102 C 0.40467 -3.31024 -1.71569 H -1.13334 -1.81127 -1.61189 H -1.70527 -3.5358 -1.35882 C 1.49389 -2.48632 -1.96637 H 0.58125 -4.36883 -1.64439 H 2.48154 -2.88638 -2.08588 H 1.3776 -1.42179 -2.04781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3886 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0723 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2014 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.5587 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.5949 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.3341 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.3886 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.0756 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.5629 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.471 calculate D2E/DX2 analytically ! ! R12 R(2,11) 2.6863 calculate D2E/DX2 analytically ! ! R13 R(2,13) 2.6525 calculate D2E/DX2 analytically ! ! R14 R(2,16) 2.776 calculate D2E/DX2 analytically ! ! R15 R(3,9) 2.445 calculate D2E/DX2 analytically ! ! R16 R(3,10) 2.5376 calculate D2E/DX2 analytically ! ! R17 R(4,9) 2.4866 calculate D2E/DX2 analytically ! ! R18 R(5,7) 1.0723 calculate D2E/DX2 analytically ! ! R19 R(5,8) 1.074 calculate D2E/DX2 analytically ! ! R20 R(5,10) 2.473 calculate D2E/DX2 analytically ! ! R21 R(5,13) 2.2 calculate D2E/DX2 analytically ! ! R22 R(5,14) 2.8207 calculate D2E/DX2 analytically ! ! R23 R(5,15) 2.4072 calculate D2E/DX2 analytically ! ! R24 R(5,16) 2.5911 calculate D2E/DX2 analytically ! ! R25 R(7,13) 2.4196 calculate D2E/DX2 analytically ! ! R26 R(8,10) 2.4465 calculate D2E/DX2 analytically ! ! R27 R(8,13) 2.4318 calculate D2E/DX2 analytically ! ! R28 R(9,10) 1.3886 calculate D2E/DX2 analytically ! ! R29 R(9,11) 1.074 calculate D2E/DX2 analytically ! ! R30 R(9,12) 1.0723 calculate D2E/DX2 analytically ! ! R31 R(10,13) 1.3886 calculate D2E/DX2 analytically ! ! R32 R(10,14) 1.0756 calculate D2E/DX2 analytically ! ! R33 R(13,15) 1.0723 calculate D2E/DX2 analytically ! ! R34 R(13,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.1253 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.4163 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 115.1937 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 117.4584 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 113.7 calculate D2E/DX2 analytically ! ! A6 A(3,1,12) 75.1933 calculate D2E/DX2 analytically ! ! A7 A(4,1,10) 125.0667 calculate D2E/DX2 analytically ! ! A8 A(4,1,11) 78.8932 calculate D2E/DX2 analytically ! ! A9 A(4,1,12) 79.2624 calculate D2E/DX2 analytically ! ! A10 A(10,1,11) 49.3111 calculate D2E/DX2 analytically ! ! A11 A(10,1,12) 51.9312 calculate D2E/DX2 analytically ! ! A12 A(11,1,12) 43.2964 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 124.2972 calculate D2E/DX2 analytically ! ! A14 A(1,2,6) 117.8514 calculate D2E/DX2 analytically ! ! A15 A(1,2,13) 108.6672 calculate D2E/DX2 analytically ! ! A16 A(1,2,16) 120.3668 calculate D2E/DX2 analytically ! ! A17 A(5,2,6) 117.8514 calculate D2E/DX2 analytically ! ! A18 A(5,2,9) 105.7007 calculate D2E/DX2 analytically ! ! A19 A(5,2,11) 117.3884 calculate D2E/DX2 analytically ! ! A20 A(6,2,9) 105.0267 calculate D2E/DX2 analytically ! ! A21 A(6,2,10) 122.0813 calculate D2E/DX2 analytically ! ! A22 A(6,2,11) 81.5778 calculate D2E/DX2 analytically ! ! A23 A(6,2,13) 104.8693 calculate D2E/DX2 analytically ! ! A24 A(6,2,16) 82.2056 calculate D2E/DX2 analytically ! ! A25 A(9,2,13) 56.1412 calculate D2E/DX2 analytically ! ! A26 A(9,2,16) 61.494 calculate D2E/DX2 analytically ! ! A27 A(10,2,11) 49.0613 calculate D2E/DX2 analytically ! ! A28 A(10,2,16) 47.9488 calculate D2E/DX2 analytically ! ! A29 A(11,2,13) 61.6445 calculate D2E/DX2 analytically ! ! A30 A(11,2,16) 56.2968 calculate D2E/DX2 analytically ! ! A31 A(2,5,7) 121.4163 calculate D2E/DX2 analytically ! ! A32 A(2,5,8) 121.1253 calculate D2E/DX2 analytically ! ! A33 A(2,5,14) 85.7633 calculate D2E/DX2 analytically ! ! A34 A(2,5,15) 118.9025 calculate D2E/DX2 analytically ! ! A35 A(7,5,8) 117.4584 calculate D2E/DX2 analytically ! ! A36 A(7,5,10) 122.2273 calculate D2E/DX2 analytically ! ! A37 A(7,5,14) 131.446 calculate D2E/DX2 analytically ! ! A38 A(7,5,15) 76.2332 calculate D2E/DX2 analytically ! ! A39 A(7,5,16) 75.1956 calculate D2E/DX2 analytically ! ! A40 A(8,5,14) 54.0419 calculate D2E/DX2 analytically ! ! A41 A(8,5,15) 74.6982 calculate D2E/DX2 analytically ! ! A42 A(8,5,16) 113.0456 calculate D2E/DX2 analytically ! ! A43 A(10,5,15) 52.3041 calculate D2E/DX2 analytically ! ! A44 A(10,5,16) 50.1826 calculate D2E/DX2 analytically ! ! A45 A(13,5,14) 47.9301 calculate D2E/DX2 analytically ! ! A46 A(14,5,15) 55.2156 calculate D2E/DX2 analytically ! ! A47 A(14,5,16) 69.2107 calculate D2E/DX2 analytically ! ! A48 A(15,5,16) 42.8654 calculate D2E/DX2 analytically ! ! A49 A(2,9,3) 50.7866 calculate D2E/DX2 analytically ! ! A50 A(2,9,4) 50.4169 calculate D2E/DX2 analytically ! ! A51 A(2,9,12) 116.0948 calculate D2E/DX2 analytically ! ! A52 A(3,9,4) 43.6646 calculate D2E/DX2 analytically ! ! A53 A(3,9,11) 124.7831 calculate D2E/DX2 analytically ! ! A54 A(3,9,12) 69.8378 calculate D2E/DX2 analytically ! ! A55 A(4,9,10) 113.3598 calculate D2E/DX2 analytically ! ! A56 A(4,9,11) 84.353 calculate D2E/DX2 analytically ! ! A57 A(4,9,12) 71.7753 calculate D2E/DX2 analytically ! ! A58 A(10,9,11) 121.1253 calculate D2E/DX2 analytically ! ! A59 A(10,9,12) 121.4163 calculate D2E/DX2 analytically ! ! A60 A(11,9,12) 117.4584 calculate D2E/DX2 analytically ! ! A61 A(1,10,5) 58.3873 calculate D2E/DX2 analytically ! ! A62 A(1,10,8) 66.2171 calculate D2E/DX2 analytically ! ! A63 A(1,10,13) 113.6134 calculate D2E/DX2 analytically ! ! A64 A(1,10,14) 96.7703 calculate D2E/DX2 analytically ! ! A65 A(2,10,3) 50.8237 calculate D2E/DX2 analytically ! ! A66 A(2,10,8) 51.8529 calculate D2E/DX2 analytically ! ! A67 A(2,10,14) 112.6002 calculate D2E/DX2 analytically ! ! A68 A(3,10,5) 66.1677 calculate D2E/DX2 analytically ! ! A69 A(3,10,8) 62.2657 calculate D2E/DX2 analytically ! ! A70 A(3,10,13) 128.14 calculate D2E/DX2 analytically ! ! A71 A(3,10,14) 72.6593 calculate D2E/DX2 analytically ! ! A72 A(5,10,9) 110.2661 calculate D2E/DX2 analytically ! ! A73 A(8,10,9) 125.2198 calculate D2E/DX2 analytically ! ! A74 A(8,10,14) 72.4121 calculate D2E/DX2 analytically ! ! A75 A(9,10,13) 124.2972 calculate D2E/DX2 analytically ! ! A76 A(9,10,14) 117.8514 calculate D2E/DX2 analytically ! ! A77 A(13,10,14) 117.8514 calculate D2E/DX2 analytically ! ! A78 A(2,13,7) 49.9451 calculate D2E/DX2 analytically ! ! A79 A(2,13,8) 49.8036 calculate D2E/DX2 analytically ! ! A80 A(2,13,15) 119.1181 calculate D2E/DX2 analytically ! ! A81 A(7,13,8) 44.4342 calculate D2E/DX2 analytically ! ! A82 A(7,13,10) 110.1141 calculate D2E/DX2 analytically ! ! A83 A(7,13,15) 75.6218 calculate D2E/DX2 analytically ! ! A84 A(7,13,16) 83.7682 calculate D2E/DX2 analytically ! ! A85 A(8,13,15) 73.515 calculate D2E/DX2 analytically ! ! A86 A(8,13,16) 124.7753 calculate D2E/DX2 analytically ! ! A87 A(10,13,15) 121.4163 calculate D2E/DX2 analytically ! ! A88 A(10,13,16) 121.1253 calculate D2E/DX2 analytically ! ! A89 A(15,13,16) 117.4584 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 0.0102 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -179.9893 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) 61.0072 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,16) 82.4361 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) 179.998 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) -0.0015 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,13) -119.0049 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,16) -97.5761 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,5) -87.3616 calculate D2E/DX2 analytically ! ! D10 D(12,1,2,6) 92.6389 calculate D2E/DX2 analytically ! ! D11 D(12,1,2,13) -26.3645 calculate D2E/DX2 analytically ! ! D12 D(12,1,2,16) -4.9357 calculate D2E/DX2 analytically ! ! D13 D(4,1,10,5) 143.4794 calculate D2E/DX2 analytically ! ! D14 D(4,1,10,8) 170.6407 calculate D2E/DX2 analytically ! ! D15 D(4,1,10,13) 113.5798 calculate D2E/DX2 analytically ! ! D16 D(4,1,10,14) -121.9935 calculate D2E/DX2 analytically ! ! D17 D(11,1,10,5) 119.5328 calculate D2E/DX2 analytically ! ! D18 D(11,1,10,8) 146.6941 calculate D2E/DX2 analytically ! ! D19 D(11,1,10,13) 89.6332 calculate D2E/DX2 analytically ! ! D20 D(11,1,10,14) -145.9401 calculate D2E/DX2 analytically ! ! D21 D(12,1,10,5) 176.4535 calculate D2E/DX2 analytically ! ! D22 D(12,1,10,8) -156.3852 calculate D2E/DX2 analytically ! ! D23 D(12,1,10,13) 146.5539 calculate D2E/DX2 analytically ! ! D24 D(12,1,10,14) -89.0194 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,7) 179.9958 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,8) 0.0008 calculate D2E/DX2 analytically ! ! D27 D(1,2,5,14) 42.8998 calculate D2E/DX2 analytically ! ! D28 D(1,2,5,15) 88.925 calculate D2E/DX2 analytically ! ! D29 D(6,2,5,7) -0.0047 calculate D2E/DX2 analytically ! ! D30 D(6,2,5,8) -179.9997 calculate D2E/DX2 analytically ! ! D31 D(6,2,5,14) -137.1007 calculate D2E/DX2 analytically ! ! D32 D(6,2,5,15) -91.0755 calculate D2E/DX2 analytically ! ! D33 D(9,2,5,7) 116.9401 calculate D2E/DX2 analytically ! ! D34 D(9,2,5,8) -63.0549 calculate D2E/DX2 analytically ! ! D35 D(9,2,5,14) -20.1559 calculate D2E/DX2 analytically ! ! D36 D(9,2,5,15) 25.8693 calculate D2E/DX2 analytically ! ! D37 D(11,2,5,7) 94.997 calculate D2E/DX2 analytically ! ! D38 D(11,2,5,8) -84.9981 calculate D2E/DX2 analytically ! ! D39 D(11,2,5,14) -42.099 calculate D2E/DX2 analytically ! ! D40 D(11,2,5,15) 3.9262 calculate D2E/DX2 analytically ! ! D41 D(5,2,9,3) 91.9011 calculate D2E/DX2 analytically ! ! D42 D(5,2,9,4) 149.4341 calculate D2E/DX2 analytically ! ! D43 D(5,2,9,12) 118.3921 calculate D2E/DX2 analytically ! ! D44 D(6,2,9,3) -142.7938 calculate D2E/DX2 analytically ! ! D45 D(6,2,9,4) -85.2609 calculate D2E/DX2 analytically ! ! D46 D(6,2,9,12) -116.3028 calculate D2E/DX2 analytically ! ! D47 D(13,2,9,3) 119.167 calculate D2E/DX2 analytically ! ! D48 D(13,2,9,4) 176.6999 calculate D2E/DX2 analytically ! ! D49 D(13,2,9,12) 145.658 calculate D2E/DX2 analytically ! ! D50 D(16,2,9,3) 144.9995 calculate D2E/DX2 analytically ! ! D51 D(16,2,9,4) -157.4675 calculate D2E/DX2 analytically ! ! D52 D(16,2,9,12) 171.4905 calculate D2E/DX2 analytically ! ! D53 D(6,2,10,3) -139.103 calculate D2E/DX2 analytically ! ! D54 D(6,2,10,8) 137.9803 calculate D2E/DX2 analytically ! ! D55 D(6,2,10,14) 179.9812 calculate D2E/DX2 analytically ! ! D56 D(11,2,10,3) -99.6879 calculate D2E/DX2 analytically ! ! D57 D(11,2,10,8) 177.3954 calculate D2E/DX2 analytically ! ! D58 D(11,2,10,14) -140.6036 calculate D2E/DX2 analytically ! ! D59 D(16,2,10,3) -177.7523 calculate D2E/DX2 analytically ! ! D60 D(16,2,10,8) 99.331 calculate D2E/DX2 analytically ! ! D61 D(16,2,10,14) 141.332 calculate D2E/DX2 analytically ! ! D62 D(9,2,11,1) 54.9408 calculate D2E/DX2 analytically ! ! D63 D(1,2,13,7) -148.9196 calculate D2E/DX2 analytically ! ! D64 D(1,2,13,8) -89.6453 calculate D2E/DX2 analytically ! ! D65 D(1,2,13,15) -116.0225 calculate D2E/DX2 analytically ! ! D66 D(6,2,13,7) 84.2173 calculate D2E/DX2 analytically ! ! D67 D(6,2,13,8) 143.4916 calculate D2E/DX2 analytically ! ! D68 D(6,2,13,15) 117.1144 calculate D2E/DX2 analytically ! ! D69 D(9,2,13,7) -177.4512 calculate D2E/DX2 analytically ! ! D70 D(9,2,13,8) -118.1769 calculate D2E/DX2 analytically ! ! D71 D(9,2,13,15) -144.5541 calculate D2E/DX2 analytically ! ! D72 D(11,2,13,7) 155.8266 calculate D2E/DX2 analytically ! ! D73 D(11,2,13,8) -144.8991 calculate D2E/DX2 analytically ! ! D74 D(11,2,13,15) -171.2763 calculate D2E/DX2 analytically ! ! D75 D(1,3,9,10) 111.457 calculate D2E/DX2 analytically ! ! D76 D(7,5,10,1) -144.8421 calculate D2E/DX2 analytically ! ! D77 D(7,5,10,3) -170.9654 calculate D2E/DX2 analytically ! ! D78 D(7,5,10,9) -114.9013 calculate D2E/DX2 analytically ! ! D79 D(15,5,10,1) -177.4186 calculate D2E/DX2 analytically ! ! D80 D(15,5,10,3) 156.4582 calculate D2E/DX2 analytically ! ! D81 D(15,5,10,9) -147.4777 calculate D2E/DX2 analytically ! ! D82 D(16,5,10,1) -121.5946 calculate D2E/DX2 analytically ! ! D83 D(16,5,10,3) -147.7179 calculate D2E/DX2 analytically ! ! D84 D(16,5,10,9) -91.6537 calculate D2E/DX2 analytically ! ! D85 D(13,5,16,2) 113.5784 calculate D2E/DX2 analytically ! ! D86 D(5,8,10,13) 60.5504 calculate D2E/DX2 analytically ! ! D87 D(4,9,10,5) -28.2745 calculate D2E/DX2 analytically ! ! D88 D(4,9,10,8) -5.1844 calculate D2E/DX2 analytically ! ! D89 D(4,9,10,13) -97.7827 calculate D2E/DX2 analytically ! ! D90 D(4,9,10,14) 82.2178 calculate D2E/DX2 analytically ! ! D91 D(11,9,10,5) 69.5184 calculate D2E/DX2 analytically ! ! D92 D(11,9,10,8) 92.6085 calculate D2E/DX2 analytically ! ! D93 D(11,9,10,13) 0.0102 calculate D2E/DX2 analytically ! ! D94 D(11,9,10,14) -179.9893 calculate D2E/DX2 analytically ! ! D95 D(12,9,10,5) -110.4938 calculate D2E/DX2 analytically ! ! D96 D(12,9,10,8) -87.4037 calculate D2E/DX2 analytically ! ! D97 D(12,9,10,13) 179.998 calculate D2E/DX2 analytically ! ! D98 D(12,9,10,14) -0.0015 calculate D2E/DX2 analytically ! ! D99 D(1,10,13,7) 27.0574 calculate D2E/DX2 analytically ! ! D100 D(1,10,13,15) 112.1131 calculate D2E/DX2 analytically ! ! D101 D(1,10,13,16) -67.8819 calculate D2E/DX2 analytically ! ! D102 D(3,10,13,7) 4.1545 calculate D2E/DX2 analytically ! ! D103 D(3,10,13,15) 89.2101 calculate D2E/DX2 analytically ! ! D104 D(3,10,13,16) -90.7849 calculate D2E/DX2 analytically ! ! D105 D(9,10,13,7) 94.9401 calculate D2E/DX2 analytically ! ! D106 D(9,10,13,15) 179.9958 calculate D2E/DX2 analytically ! ! D107 D(9,10,13,16) 0.0008 calculate D2E/DX2 analytically ! ! D108 D(14,10,13,7) -85.0604 calculate D2E/DX2 analytically ! ! D109 D(14,10,13,15) -0.0047 calculate D2E/DX2 analytically ! ! D110 D(14,10,13,16) -179.9997 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589250 -3.012025 0.623196 2 6 0 0.512691 -2.179568 0.478830 3 1 0 -0.495993 -4.077775 0.529106 4 1 0 -1.564100 -2.617580 0.832599 5 6 0 1.799648 -2.625013 0.207864 6 1 0 0.359314 -1.120174 0.583792 7 1 0 2.618210 -1.940017 0.105365 8 1 0 2.012215 -3.671417 0.092853 9 6 0 -0.897552 -2.857254 -1.551023 10 6 0 0.404671 -3.310245 -1.715690 11 1 0 -1.133339 -1.811274 -1.611889 12 1 0 -1.705268 -3.535800 -1.358822 13 6 0 1.493893 -2.486317 -1.966366 14 1 0 0.581250 -4.368826 -1.644394 15 1 0 2.481535 -2.886376 -2.085880 16 1 0 1.377602 -1.421789 -2.047808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388560 0.000000 3 H 1.073953 2.150154 0.000000 4 H 1.072273 2.151760 1.834430 0.000000 5 C 2.455425 1.388561 2.735632 3.421280 0.000000 6 H 2.116701 1.075573 3.079276 2.450235 2.116701 7 H 3.421279 2.151760 3.801030 4.298800 1.072272 8 H 2.735631 2.150154 2.578090 3.801030 1.073953 9 C 2.201416 2.562879 2.444966 2.486642 3.228391 10 C 2.558749 2.471035 2.537599 3.293876 2.472966 11 H 2.594887 2.686292 3.182310 2.609829 3.546278 12 H 2.334145 3.183657 2.306590 2.380207 3.945691 13 C 3.364771 2.652515 3.566479 4.147621 2.200000 14 H 2.890146 3.050513 2.443209 3.715493 2.820681 15 H 4.096901 3.309632 4.138026 4.995692 2.407186 16 H 3.678535 2.776005 4.147904 4.287222 2.591125 6 7 8 9 10 6 H 0.000000 7 H 2.450234 0.000000 8 H 3.079276 1.834430 0.000000 9 C 3.025656 3.993185 3.439757 0.000000 10 C 3.175859 3.177030 2.446522 1.388560 0.000000 11 H 2.743473 4.127912 4.032466 1.073953 2.150154 12 H 3.724445 4.835579 3.993173 1.072273 2.151760 13 C 3.107559 2.419629 2.431770 2.455425 1.388561 14 H 3.945606 3.620770 2.356283 2.116701 1.075573 15 H 3.840631 2.390781 2.362929 3.421279 2.151760 16 H 2.837817 2.538469 3.169541 2.735631 2.150154 11 12 13 14 15 11 H 0.000000 12 H 1.834430 0.000000 13 C 2.735632 3.421280 0.000000 14 H 3.079276 2.450235 2.116701 0.000000 15 H 3.801030 4.298800 1.072272 2.450235 0.000000 16 H 2.578090 3.801030 1.073953 3.079276 1.834430 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.568967 0.525327 -0.237107 2 6 0 0.478359 1.106161 0.396380 3 1 0 1.536920 0.277067 -1.281480 4 1 0 2.473923 0.307676 0.295296 5 6 0 -0.720290 1.413248 -0.233731 6 1 0 0.567929 1.333109 1.443915 7 1 0 -1.533996 1.862101 0.301230 8 1 0 -0.866762 1.209187 -1.277895 9 6 0 0.707705 -1.442036 0.246573 10 6 0 -0.449002 -1.038664 -0.407199 11 1 0 0.784202 -1.398876 1.316928 12 1 0 1.557393 -1.808059 -0.295485 13 6 0 -1.582290 -0.556106 0.233814 14 1 0 -0.468422 -1.104319 -1.480590 15 1 0 -2.451748 -0.256939 -0.317829 16 1 0 -1.620130 -0.468525 1.303521 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4796887 4.1591872 2.5489785 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 232.7151487600 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) = -231.556753028 A.U. after 14 cycles Convg = 0.1787D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 7.74D-02 1.27D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 4.71D-03 2.67D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 5.77D-05 2.47D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 3.31D-07 1.07D-04. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.35D-09 7.27D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.44D-11 5.66D-07. Inverted reduced A of dimension 229 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 -- -11.17485 -11.17357 -11.16797 -11.16623 -11.15633 Alpha occ. eigenvalues -- -11.15024 -1.10411 -1.02402 -0.95482 -0.87088 Alpha occ. eigenvalues -- -0.76146 -0.76054 -0.65151 -0.63751 -0.61628 Alpha occ. eigenvalues -- -0.58253 -0.54349 -0.51543 -0.50586 -0.49709 Alpha occ. eigenvalues -- -0.49216 -0.28468 -0.27498 Alpha virt. eigenvalues -- 0.13410 0.19744 0.26310 0.27037 0.28045 Alpha virt. eigenvalues -- 0.29619 0.32511 0.33957 0.37140 0.37563 Alpha virt. eigenvalues -- 0.38055 0.38747 0.43302 0.52718 0.55624 Alpha virt. eigenvalues -- 0.57209 0.61742 0.88720 0.89277 0.91347 Alpha virt. eigenvalues -- 0.95251 0.95623 1.00791 1.04518 1.05711 Alpha virt. eigenvalues -- 1.06431 1.08767 1.11134 1.15986 1.18506 Alpha virt. eigenvalues -- 1.22060 1.29355 1.30134 1.32868 1.35003 Alpha virt. eigenvalues -- 1.35343 1.38005 1.41167 1.42619 1.42841 Alpha virt. eigenvalues -- 1.48250 1.55557 1.59497 1.65199 1.73618 Alpha virt. eigenvalues -- 1.81725 1.83343 2.12429 2.23060 2.26013 Alpha virt. eigenvalues -- 2.70812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.356942 0.465805 0.398832 0.391234 -0.095798 -0.038488 2 C 0.465805 5.367354 -0.050862 -0.045087 0.469843 0.405997 3 H 0.398832 -0.050862 0.464061 -0.020724 0.002066 0.001827 4 H 0.391234 -0.045087 -0.020724 0.449354 0.002389 -0.001381 5 C -0.095798 0.469843 0.002066 0.002389 5.384878 -0.037793 6 H -0.038488 0.405997 0.001827 -0.001381 -0.037793 0.451591 7 H 0.002398 -0.044946 0.000010 -0.000043 0.392538 -0.001405 8 H 0.001998 -0.051584 0.001323 0.000012 0.401086 0.001844 9 C 0.041038 -0.071726 -0.014900 -0.004869 -0.020837 0.000821 10 C -0.065646 -0.141764 -0.004226 0.000941 -0.082483 0.000954 11 H -0.007909 -0.001204 0.000669 -0.000184 0.000515 0.000405 12 H -0.010199 0.000349 -0.000830 -0.001205 0.000174 0.000000 13 C -0.012681 -0.056939 0.000407 0.000021 0.040293 0.000660 14 H 0.000195 0.001201 0.000946 0.000019 -0.000227 0.000008 15 H 0.000059 0.000834 -0.000004 0.000000 -0.008421 0.000001 16 H 0.000294 -0.000544 0.000006 0.000002 -0.007479 0.000408 7 8 9 10 11 12 1 C 0.002398 0.001998 0.041038 -0.065646 -0.007909 -0.010199 2 C -0.044946 -0.051584 -0.071726 -0.141764 -0.001204 0.000349 3 H 0.000010 0.001323 -0.014900 -0.004226 0.000669 -0.000830 4 H -0.000043 0.000012 -0.004869 0.000941 -0.000184 -0.001205 5 C 0.392538 0.401086 -0.020837 -0.082483 0.000515 0.000174 6 H -0.001405 0.001844 0.000821 0.000954 0.000405 0.000000 7 H 0.450594 -0.020526 0.000105 0.000538 0.000001 0.000000 8 H -0.020526 0.468426 0.000691 -0.006368 0.000006 -0.000011 9 C 0.000105 0.000691 5.362892 0.471358 0.398507 0.394436 10 C 0.000538 -0.006368 0.471358 5.408780 -0.051116 -0.047341 11 H 0.000001 0.000006 0.398507 -0.051116 0.459493 -0.020202 12 H 0.000000 -0.000011 0.394436 -0.047341 -0.020202 0.456878 13 C -0.005900 -0.016229 -0.092544 0.466076 0.001499 0.002407 14 H 0.000035 0.000813 -0.038564 0.404675 0.001863 -0.001284 15 H -0.001183 -0.000396 0.002407 -0.047315 0.000010 -0.000046 16 H -0.000342 0.000687 0.001601 -0.050383 0.001433 0.000007 13 14 15 16 1 C -0.012681 0.000195 0.000059 0.000294 2 C -0.056939 0.001201 0.000834 -0.000544 3 H 0.000407 0.000946 -0.000004 0.000006 4 H 0.000021 0.000019 0.000000 0.000002 5 C 0.040293 -0.000227 -0.008421 -0.007479 6 H 0.000660 0.000008 0.000001 0.000408 7 H -0.005900 0.000035 -0.001183 -0.000342 8 H -0.016229 0.000813 -0.000396 0.000687 9 C -0.092544 -0.038564 0.002407 0.001601 10 C 0.466076 0.404675 -0.047315 -0.050383 11 H 0.001499 0.001863 0.000010 0.001433 12 H 0.002407 -0.001284 -0.000046 0.000007 13 C 5.340582 -0.039441 0.392632 0.396696 14 H -0.039441 0.452915 -0.001251 0.001845 15 H 0.392632 -0.001251 0.454560 -0.020304 16 H 0.396696 0.001845 -0.020304 0.455468 Mulliken atomic charges: 1 1 C -0.428074 2 C -0.246727 3 H 0.221401 4 H 0.229522 5 C -0.440746 6 H 0.214548 7 H 0.228126 8 H 0.218230 9 C -0.430417 10 C -0.256681 11 H 0.216216 12 H 0.226866 13 C -0.417541 14 H 0.216255 15 H 0.228415 16 H 0.220605 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022850 2 C -0.032179 5 C 0.005610 9 C 0.012665 10 C -0.040426 13 C 0.031480 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.836232 2 C -0.512903 3 H 0.349796 4 H 0.521879 5 C -0.847344 6 H 0.458662 7 H 0.505276 8 H 0.343520 9 C -0.856147 10 C -0.459305 11 H 0.381251 12 H 0.480996 13 C -0.844406 14 H 0.430269 15 H 0.498395 16 H 0.386294 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.035443 2 C -0.054241 3 H 0.000000 4 H 0.000000 5 C 0.001451 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.006100 10 C -0.029036 11 H 0.000000 12 H 0.000000 13 C 0.040283 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 560.7057 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0203 Y= -0.0298 Z= 0.0429 Tot= 0.0560 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3149 YY= -46.2749 ZZ= -35.9208 XY= -4.0013 XZ= 0.2141 YZ= 0.8821 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1887 YY= -6.7714 ZZ= 3.5827 XY= -4.0013 XZ= 0.2141 YZ= 0.8821 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3234 YYY= 0.6097 ZZZ= 0.3041 XYY= -0.0283 XXY= 0.2140 XXZ= 0.3823 XZZ= -0.2186 YZZ= -0.4865 YYZ= 1.5836 XYZ= 0.5698 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -325.5880 YYYY= -371.7075 ZZZZ= -91.6309 XXXY= -16.5344 XXXZ= 3.9300 YYYX= -17.0607 YYYZ= 5.1422 ZZZX= 0.3315 ZZZY= 1.6548 XXYY= -116.9688 XXZZ= -71.1214 YYZZ= -70.4860 XXYZ= 2.7120 YYXZ= -1.0522 ZZXY= -1.8767 N-N= 2.327151487600D+02 E-N=-1.003644782629D+03 KE= 2.312340634171D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.590 -5.026 64.437 -1.997 -4.014 50.382 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014394024 0.024642791 -0.034363943 2 6 0.016784411 -0.004069811 0.083612586 3 1 0.000844602 0.001415952 0.013704305 4 1 0.002221329 -0.000519034 0.009009563 5 6 -0.024633693 0.018314804 -0.023186069 6 1 -0.000190286 -0.000276348 -0.000548524 7 1 0.001565452 -0.000737578 0.011739478 8 1 0.003956426 0.002313411 0.014548800 9 6 0.025942324 -0.015535003 0.024801506 10 6 -0.019237890 0.000056306 -0.097263740 11 1 -0.001189643 -0.002400991 -0.006466689 12 1 -0.001721315 -0.000768001 -0.014682653 13 6 -0.015543087 -0.020000207 0.036859188 14 1 0.000043026 0.000497437 0.000364662 15 1 -0.002486835 -0.000758077 -0.011341298 16 1 -0.000748844 -0.002175649 -0.006787172 ------------------------------------------------------------------- Cartesian Forces: Max 0.097263740 RMS 0.022926770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016269808 RMS 0.003865777 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 --- -0.02690 0.00304 0.00320 0.00490 0.00773 Eigenvalues --- 0.00836 0.00925 0.00957 0.01088 0.01134 Eigenvalues --- 0.01189 0.01216 0.01234 0.01270 0.01294 Eigenvalues --- 0.01482 0.01787 0.01992 0.02318 0.02796 Eigenvalues --- 0.03329 0.03709 0.03905 0.04774 0.05850 Eigenvalues --- 0.05947 0.06558 0.07443 0.17411 0.22499 Eigenvalues --- 0.22813 0.25987 0.26353 0.26741 0.27967 Eigenvalues --- 0.28911 0.31610 0.31759 0.32276 0.33022 Eigenvalues --- 0.33661 0.39105 Eigenvectors required to have negative eigenvalues: R4 R21 R17 R24 R6 1 -0.29115 0.28609 -0.18056 0.16929 -0.16841 R25 R23 D97 D98 R27 1 0.16091 0.15885 -0.15637 -0.15418 0.14361 RFO step: Lambda0=8.623081996D-06 Lambda=-3.71571042D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.531 Iteration 1 RMS(Cart)= 0.01336203 RMS(Int)= 0.00037494 Iteration 2 RMS(Cart)= 0.00020852 RMS(Int)= 0.00031372 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62400 -0.01475 0.00000 -0.01776 -0.01724 2.60676 R2 2.02948 0.00013 0.00000 -0.00089 -0.00111 2.02837 R3 2.02630 -0.00266 0.00000 -0.00085 -0.00091 2.02540 R4 4.16007 0.00107 0.00000 -0.02386 -0.02355 4.13652 R5 4.83534 0.00098 0.00000 0.04031 0.04033 4.87567 R6 4.90363 -0.00300 0.00000 -0.03615 -0.03634 4.86729 R7 4.41089 0.00644 0.00000 0.04740 0.04721 4.45811 R8 2.62400 -0.01343 0.00000 -0.01802 -0.01779 2.60621 R9 2.03254 -0.00030 0.00000 -0.00043 -0.00043 2.03211 R10 4.84314 0.00354 0.00000 0.05629 0.05633 4.89947 R11 4.66958 0.01627 0.00000 0.14033 0.13996 4.80954 R12 5.07636 0.00274 0.00000 0.04076 0.04088 5.11724 R13 5.01253 -0.00004 0.00000 0.02962 0.02972 5.04224 R14 5.24589 0.00083 0.00000 0.02063 0.02063 5.26652 R15 4.62032 -0.00136 0.00000 -0.01224 -0.01259 4.60772 R16 4.79537 0.00306 0.00000 0.04644 0.04672 4.84208 R17 4.69907 0.00389 0.00000 0.01547 0.01539 4.71446 R18 2.02630 -0.00315 0.00000 -0.00153 -0.00154 2.02476 R19 2.02948 -0.00041 0.00000 -0.00178 -0.00212 2.02736 R20 4.67323 0.00462 0.00000 0.06584 0.06578 4.73901 R21 4.15740 0.00056 0.00000 -0.02055 -0.02026 4.13714 R22 5.33031 0.00474 0.00000 0.07621 0.07617 5.40648 R23 4.54892 0.00394 0.00000 0.02530 0.02525 4.57417 R24 4.89652 -0.00261 0.00000 -0.02928 -0.02955 4.86697 R25 4.57244 0.00541 0.00000 0.03344 0.03339 4.60583 R26 4.62326 0.00537 0.00000 0.06721 0.06746 4.69072 R27 4.59538 -0.00193 0.00000 -0.00932 -0.00965 4.58573 R28 2.62400 -0.01557 0.00000 -0.01990 -0.01959 2.60441 R29 2.02948 0.00062 0.00000 0.00039 0.00024 2.02971 R30 2.02630 -0.00358 0.00000 -0.00270 -0.00264 2.02366 R31 2.62400 -0.01512 0.00000 -0.02186 -0.02120 2.60280 R32 2.03254 -0.00165 0.00000 -0.00290 -0.00297 2.02957 R33 2.02630 -0.00212 0.00000 -0.00116 -0.00119 2.02511 R34 2.02948 0.00077 0.00000 0.00038 0.00035 2.02983 A1 2.11404 0.00466 0.00000 0.00581 0.00492 2.11896 A2 2.11911 -0.00173 0.00000 -0.00154 -0.00259 2.11652 A3 2.01051 0.00312 0.00000 0.03403 0.03410 2.04461 A4 2.05004 -0.00292 0.00000 -0.00428 -0.00475 2.04528 A5 1.98444 -0.00096 0.00000 0.00928 0.00900 1.99344 A6 1.31237 -0.00163 0.00000 0.00683 0.00674 1.31911 A7 2.18283 -0.00150 0.00000 0.01166 0.01142 2.19425 A8 1.37695 0.00121 0.00000 0.01925 0.01922 1.39616 A9 1.38339 0.00279 0.00000 0.01940 0.01937 1.40276 A10 0.86064 -0.00216 0.00000 -0.00422 -0.00439 0.85625 A11 0.90637 -0.00490 0.00000 -0.01311 -0.01326 0.89312 A12 0.75566 -0.00120 0.00000 0.00021 -0.00004 0.75562 A13 2.16939 -0.00304 0.00000 -0.01092 -0.01232 2.15707 A14 2.05690 0.00165 0.00000 0.00530 0.00530 2.06220 A15 1.89660 -0.00697 0.00000 -0.04105 -0.04130 1.85530 A16 2.10080 -0.00584 0.00000 -0.04291 -0.04311 2.05769 A17 2.05690 0.00139 0.00000 0.00562 0.00565 2.06254 A18 1.84482 -0.00653 0.00000 -0.03378 -0.03390 1.81092 A19 2.04881 -0.00567 0.00000 -0.03572 -0.03590 2.01291 A20 1.83306 0.00184 0.00000 0.01357 0.01357 1.84663 A21 2.13072 -0.00086 0.00000 0.00173 0.00183 2.13255 A22 1.42380 0.00193 0.00000 0.01724 0.01726 1.44106 A23 1.83031 0.00173 0.00000 0.01308 0.01312 1.84343 A24 1.43476 0.00159 0.00000 0.01480 0.01483 1.44959 A25 0.97985 -0.00713 0.00000 -0.01862 -0.01873 0.96112 A26 1.07327 -0.00541 0.00000 -0.01624 -0.01629 1.05698 A27 0.85628 -0.00390 0.00000 -0.01920 -0.01906 0.83722 A28 0.83686 -0.00307 0.00000 -0.01450 -0.01450 0.82237 A29 1.07590 -0.00576 0.00000 -0.01785 -0.01796 1.05794 A30 0.98256 -0.00468 0.00000 -0.01495 -0.01504 0.96753 A31 2.11911 -0.00129 0.00000 -0.00051 -0.00154 2.11757 A32 2.11403 0.00346 0.00000 0.00374 0.00307 2.11711 A33 1.49685 0.00535 0.00000 0.02937 0.02950 1.52635 A34 2.07524 0.00235 0.00000 0.02390 0.02397 2.09921 A35 2.05004 -0.00217 0.00000 -0.00323 -0.00365 2.04639 A36 2.13327 -0.00074 0.00000 0.01686 0.01668 2.14995 A37 2.29417 -0.00129 0.00000 0.00687 0.00677 2.30093 A38 1.33052 0.00335 0.00000 0.02474 0.02479 1.35531 A39 1.31241 0.00189 0.00000 0.02638 0.02635 1.33876 A40 0.94321 0.00143 0.00000 0.00982 0.00997 0.95318 A41 1.30373 -0.00141 0.00000 0.00692 0.00687 1.31060 A42 1.97302 -0.00094 0.00000 0.00852 0.00834 1.98136 A43 0.91288 -0.00479 0.00000 -0.01470 -0.01476 0.89812 A44 0.87585 -0.00213 0.00000 -0.00588 -0.00600 0.86985 A45 0.83654 -0.00405 0.00000 -0.01672 -0.01685 0.81969 A46 0.96369 -0.00465 0.00000 -0.01802 -0.01806 0.94564 A47 1.20795 -0.00252 0.00000 -0.01172 -0.01179 1.19616 A48 0.74814 -0.00105 0.00000 -0.00009 -0.00023 0.74791 A49 0.88639 -0.00215 0.00000 -0.00755 -0.00777 0.87863 A50 0.87994 -0.00479 0.00000 -0.01165 -0.01175 0.86819 A51 2.02624 -0.00040 0.00000 0.02574 0.02559 2.05183 A52 0.76209 -0.00145 0.00000 -0.00179 -0.00194 0.76015 A53 2.17788 -0.00266 0.00000 -0.00739 -0.00764 2.17024 A54 1.21890 0.00204 0.00000 0.03322 0.03332 1.25222 A55 1.97850 0.00253 0.00000 0.02931 0.02945 2.00795 A56 1.47224 -0.00244 0.00000 -0.00491 -0.00502 1.46722 A57 1.25272 0.00370 0.00000 0.03307 0.03308 1.28580 A58 2.11404 0.00276 0.00000 -0.00028 -0.00068 2.11336 A59 2.11911 -0.00036 0.00000 0.00340 0.00195 2.12106 A60 2.05004 -0.00240 0.00000 -0.00313 -0.00337 2.04667 A61 1.01905 -0.00754 0.00000 -0.02317 -0.02310 0.99595 A62 1.15571 -0.00659 0.00000 -0.02611 -0.02601 1.12970 A63 1.98293 -0.00742 0.00000 -0.04739 -0.04749 1.93544 A64 1.68896 0.00082 0.00000 0.01463 0.01461 1.70357 A65 0.88704 -0.00373 0.00000 -0.02060 -0.02051 0.86653 A66 0.90500 -0.00435 0.00000 -0.02512 -0.02481 0.88019 A67 1.96524 -0.00152 0.00000 0.00081 0.00094 1.96619 A68 1.15484 -0.00630 0.00000 -0.02574 -0.02565 1.12920 A69 1.08674 -0.00562 0.00000 -0.02635 -0.02628 1.06046 A70 2.23647 -0.00688 0.00000 -0.05380 -0.05387 2.18260 A71 1.26814 0.00105 0.00000 0.01809 0.01814 1.28628 A72 1.92451 -0.00633 0.00000 -0.03952 -0.03948 1.88502 A73 2.18550 -0.00618 0.00000 -0.04775 -0.04771 2.13778 A74 1.26383 0.00135 0.00000 0.01516 0.01522 1.27905 A75 2.16939 -0.00185 0.00000 -0.00355 -0.00530 2.16410 A76 2.05690 0.00077 0.00000 0.00474 0.00460 2.06150 A77 2.05690 0.00109 0.00000 -0.00119 -0.00137 2.05552 A78 0.87171 -0.00417 0.00000 -0.01027 -0.01042 0.86129 A79 0.86924 -0.00183 0.00000 -0.00586 -0.00606 0.86317 A80 2.07900 -0.00085 0.00000 0.01551 0.01537 2.09437 A81 0.77552 -0.00156 0.00000 -0.00356 -0.00374 0.77178 A82 1.92185 0.00358 0.00000 0.03689 0.03703 1.95888 A83 1.31985 0.00256 0.00000 0.02093 0.02095 1.34080 A84 1.46203 -0.00221 0.00000 -0.00243 -0.00266 1.45937 A85 1.28308 0.00136 0.00000 0.02240 0.02250 1.30558 A86 2.17774 -0.00228 0.00000 -0.00573 -0.00609 2.17165 A87 2.11911 -0.00051 0.00000 0.00100 -0.00030 2.11882 A88 2.11403 0.00387 0.00000 0.00463 0.00424 2.11827 A89 2.05004 -0.00336 0.00000 -0.00563 -0.00593 2.04410 D1 0.00018 0.00836 0.00000 0.08672 0.08656 0.08674 D2 -3.14141 0.00209 0.00000 0.02916 0.02919 -3.11222 D3 1.06478 0.00421 0.00000 0.04079 0.04076 1.10553 D4 1.43878 0.00249 0.00000 0.03249 0.03287 1.47166 D5 3.14156 0.00186 0.00000 0.01030 0.00998 -3.13165 D6 -0.00003 -0.00441 0.00000 -0.04725 -0.04739 -0.04742 D7 -2.07703 -0.00229 0.00000 -0.03563 -0.03583 -2.11286 D8 -1.70302 -0.00402 0.00000 -0.04393 -0.04371 -1.74673 D9 -1.52475 0.00652 0.00000 0.05578 0.05551 -1.46924 D10 1.61685 0.00025 0.00000 -0.00178 -0.00186 1.61499 D11 -0.46015 0.00237 0.00000 0.00985 0.00970 -0.45044 D12 -0.08614 0.00064 0.00000 0.00155 0.00182 -0.08432 D13 2.50419 0.00155 0.00000 0.00995 0.01031 2.51450 D14 2.97824 0.00233 0.00000 0.00917 0.00966 2.98790 D15 1.98234 0.00287 0.00000 0.02402 0.02412 2.00646 D16 -2.12919 0.00137 0.00000 0.01054 0.01062 -2.11856 D17 2.08624 -0.00079 0.00000 -0.00646 -0.00612 2.08012 D18 2.56030 -0.00001 0.00000 -0.00723 -0.00677 2.55352 D19 1.56439 0.00053 0.00000 0.00761 0.00769 1.57208 D20 -2.54713 -0.00097 0.00000 -0.00587 -0.00581 -2.55294 D21 3.07969 0.00090 0.00000 0.00217 0.00235 3.08205 D22 -2.72944 0.00168 0.00000 0.00139 0.00170 -2.72774 D23 2.55785 0.00222 0.00000 0.01624 0.01616 2.57401 D24 -1.55368 0.00072 0.00000 0.00275 0.00267 -1.55101 D25 3.14152 -0.00173 0.00000 -0.01206 -0.01173 3.12979 D26 0.00001 -0.00828 0.00000 -0.08390 -0.08367 -0.08366 D27 0.74874 -0.00374 0.00000 -0.04467 -0.04466 0.70408 D28 1.55203 -0.00683 0.00000 -0.05878 -0.05858 1.49346 D29 -0.00008 0.00454 0.00000 0.04550 0.04565 0.04557 D30 -3.14159 -0.00201 0.00000 -0.02634 -0.02628 3.11531 D31 -2.39286 0.00253 0.00000 0.01289 0.01272 -2.38013 D32 -1.58957 -0.00056 0.00000 -0.00123 -0.00119 -1.59076 D33 2.04099 0.00289 0.00000 0.04121 0.04129 2.08228 D34 -1.10052 -0.00366 0.00000 -0.03063 -0.03065 -1.13116 D35 -0.35179 0.00088 0.00000 0.00860 0.00836 -0.34343 D36 0.45151 -0.00221 0.00000 -0.00552 -0.00555 0.44595 D37 1.65801 0.00450 0.00000 0.04993 0.04966 1.70767 D38 -1.48350 -0.00204 0.00000 -0.02191 -0.02228 -1.50577 D39 -0.73477 0.00249 0.00000 0.01732 0.01673 -0.71804 D40 0.06853 -0.00059 0.00000 0.00320 0.00282 0.07134 D41 1.60398 0.00030 0.00000 0.00281 0.00297 1.60694 D42 2.60812 0.00141 0.00000 0.00897 0.00916 2.61727 D43 2.06633 0.00173 0.00000 0.01024 0.01055 2.07689 D44 -2.49222 -0.00054 0.00000 -0.00122 -0.00121 -2.49343 D45 -1.48808 0.00056 0.00000 0.00494 0.00498 -1.48310 D46 -2.02987 0.00088 0.00000 0.00622 0.00638 -2.02349 D47 2.07986 -0.00021 0.00000 -0.00518 -0.00505 2.07480 D48 3.08400 0.00090 0.00000 0.00098 0.00114 3.08513 D49 2.54221 0.00122 0.00000 0.00226 0.00253 2.54474 D50 2.53072 0.00118 0.00000 -0.00304 -0.00283 2.52789 D51 -2.74833 0.00229 0.00000 0.00312 0.00336 -2.74496 D52 2.99307 0.00261 0.00000 0.00440 0.00476 2.99783 D53 -2.42781 -0.00102 0.00000 -0.00091 -0.00095 -2.42875 D54 2.40821 0.00148 0.00000 0.00525 0.00520 2.41341 D55 3.14126 0.00011 0.00000 -0.00388 -0.00393 3.13733 D56 -1.73988 -0.00248 0.00000 -0.00183 -0.00181 -1.74170 D57 3.09613 0.00003 0.00000 0.00432 0.00433 3.10047 D58 -2.45400 -0.00134 0.00000 -0.00481 -0.00480 -2.45879 D59 -3.10236 -0.00040 0.00000 -0.00344 -0.00338 -3.10574 D60 1.73365 0.00211 0.00000 0.00271 0.00277 1.73642 D61 2.46671 0.00073 0.00000 -0.00641 -0.00636 2.46035 D62 0.95890 0.00078 0.00000 -0.01142 -0.01124 0.94766 D63 -2.59914 -0.00132 0.00000 -0.01138 -0.01137 -2.61050 D64 -1.56461 -0.00060 0.00000 -0.00859 -0.00862 -1.57323 D65 -2.02497 -0.00216 0.00000 -0.01679 -0.01700 -2.04198 D66 1.46987 -0.00030 0.00000 -0.00189 -0.00183 1.46804 D67 2.50440 0.00042 0.00000 0.00090 0.00092 2.50532 D68 2.04403 -0.00114 0.00000 -0.00729 -0.00746 2.03657 D69 -3.09711 -0.00038 0.00000 0.00309 0.00298 -3.09412 D70 -2.06258 0.00034 0.00000 0.00588 0.00573 -2.05685 D71 -2.52295 -0.00122 0.00000 -0.00232 -0.00265 -2.52560 D72 2.71969 -0.00171 0.00000 0.00245 0.00225 2.72194 D73 -2.52897 -0.00100 0.00000 0.00524 0.00500 -2.52397 D74 -2.98934 -0.00255 0.00000 -0.00295 -0.00338 -2.99272 D75 1.94529 -0.00004 0.00000 0.01832 0.01789 1.96319 D76 -2.52797 -0.00131 0.00000 -0.00837 -0.00859 -2.53657 D77 -2.98391 -0.00237 0.00000 -0.01047 -0.01080 -2.99471 D78 -2.00541 -0.00241 0.00000 -0.02306 -0.02325 -2.02866 D79 -3.09654 -0.00074 0.00000 0.00078 0.00064 -3.09589 D80 2.73071 -0.00180 0.00000 -0.00132 -0.00156 2.72915 D81 -2.57397 -0.00183 0.00000 -0.01391 -0.01401 -2.58798 D82 -2.12223 0.00093 0.00000 0.00992 0.00975 -2.11248 D83 -2.57816 -0.00013 0.00000 0.00782 0.00754 -2.57062 D84 -1.59966 -0.00016 0.00000 -0.00477 -0.00491 -1.60457 D85 1.98232 -0.00036 0.00000 0.01290 0.01264 1.99496 D86 1.05680 -0.00002 0.00000 -0.02186 -0.02154 1.03527 D87 -0.49348 0.00317 0.00000 0.01098 0.01097 -0.48252 D88 -0.09049 0.00087 0.00000 -0.00144 -0.00078 -0.09126 D89 -1.70663 0.00794 0.00000 0.06882 0.06894 -1.63769 D90 1.43497 0.00010 0.00000 -0.00191 -0.00186 1.43311 D91 1.21333 0.00317 0.00000 0.02416 0.02398 1.23731 D92 1.61632 0.00088 0.00000 0.01174 0.01224 1.62857 D93 0.00018 0.00794 0.00000 0.08200 0.08195 0.08213 D94 -3.14141 0.00011 0.00000 0.01127 0.01116 -3.13024 D95 -1.92848 -0.00263 0.00000 -0.04703 -0.04735 -1.97583 D96 -1.52548 -0.00493 0.00000 -0.05945 -0.05909 -1.58457 D97 3.14156 0.00213 0.00000 0.01081 0.01062 -3.13101 D98 -0.00003 -0.00570 0.00000 -0.05991 -0.06017 -0.06020 D99 0.47224 -0.00276 0.00000 -0.00701 -0.00671 0.46554 D100 1.95674 0.00226 0.00000 0.04015 0.04057 1.99731 D101 -1.18476 -0.00392 0.00000 -0.02946 -0.02925 -1.21402 D102 0.07251 -0.00031 0.00000 0.00595 0.00546 0.07796 D103 1.55701 0.00471 0.00000 0.05311 0.05273 1.60974 D104 -1.58450 -0.00147 0.00000 -0.01650 -0.01709 -1.60159 D105 1.65702 -0.00688 0.00000 -0.06082 -0.06078 1.59624 D106 3.14152 -0.00186 0.00000 -0.01366 -0.01350 3.12802 D107 0.00001 -0.00804 0.00000 -0.08327 -0.08332 -0.08331 D108 -1.48458 0.00096 0.00000 0.00990 0.00979 -1.47479 D109 -0.00008 0.00598 0.00000 0.05706 0.05707 0.05699 D110 -3.14159 -0.00020 0.00000 -0.01255 -0.01275 3.12884 Item Value Threshold Converged? Maximum Force 0.016270 0.000450 NO RMS Force 0.003866 0.000300 NO Maximum Displacement 0.084935 0.001800 NO RMS Displacement 0.013448 0.001200 NO Predicted change in Energy=-1.776779D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.577425 -2.996508 0.612688 2 6 0 0.519854 -2.166876 0.510020 3 1 0 -0.481496 -4.062860 0.536475 4 1 0 -1.549617 -2.607386 0.841096 5 6 0 1.788932 -2.614101 0.207579 6 1 0 0.367765 -1.108216 0.621699 7 1 0 2.614126 -1.935511 0.126415 8 1 0 2.002171 -3.660852 0.108525 9 6 0 -0.888712 -2.869138 -1.550272 10 6 0 0.396618 -3.322794 -1.754093 11 1 0 -1.124288 -1.823153 -1.614012 12 1 0 -1.702184 -3.546147 -1.386887 13 6 0 1.481164 -2.498343 -1.956864 14 1 0 0.576558 -4.379631 -1.689340 15 1 0 2.466011 -2.896139 -2.099165 16 1 0 1.366052 -1.433799 -2.042132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379439 0.000000 3 H 1.073368 2.144331 0.000000 4 H 1.071794 2.141581 1.830869 0.000000 5 C 2.431048 1.379145 2.713286 3.398131 0.000000 6 H 2.111661 1.075344 3.075456 2.443768 2.111611 7 H 3.398261 2.141649 3.778444 4.277726 1.071456 8 H 2.711060 2.142528 2.552127 3.776459 1.072833 9 C 2.188954 2.592688 2.438301 2.494785 3.213232 10 C 2.580092 2.545100 2.562320 3.321844 2.507776 11 H 2.575658 2.707925 3.170815 2.612180 3.525711 12 H 2.359128 3.230804 2.335893 2.422489 3.949547 13 C 3.329949 2.668240 3.537866 4.126270 2.189278 14 H 2.923019 3.120366 2.484769 3.750277 2.860988 15 H 4.077589 3.335745 4.122577 4.985357 2.420548 16 H 3.642422 2.786922 4.120026 4.265143 2.575489 6 7 8 9 10 6 H 0.000000 7 H 2.444558 0.000000 8 H 3.074180 1.830740 0.000000 9 C 3.065459 3.994097 3.425729 0.000000 10 C 3.248011 3.221522 2.482222 1.378195 0.000000 11 H 2.781323 4.125220 4.014849 1.074078 2.140491 12 H 3.776588 4.849202 3.996456 1.070875 2.142359 13 C 3.133864 2.437300 2.426666 2.432924 1.377343 14 H 4.010817 3.663656 2.404441 2.109015 1.074000 15 H 3.873294 2.428569 2.381981 3.399438 2.140910 16 H 2.863316 2.551862 3.160655 2.717735 2.142678 11 12 13 14 15 11 H 0.000000 12 H 1.831464 0.000000 13 C 2.713266 3.399482 0.000000 14 H 3.071503 2.445166 2.104549 0.000000 15 H 3.778481 4.278283 1.071641 2.436953 0.000000 16 H 2.556693 3.782253 1.074140 3.070129 1.830738 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.601773 0.333833 -0.242599 2 6 0 0.622626 1.080042 0.379732 3 1 0 1.540225 0.089149 -1.285891 4 1 0 2.488719 0.034118 0.279168 5 6 0 -0.541233 1.481666 -0.241693 6 1 0 0.750654 1.317988 1.420576 7 1 0 -1.283104 2.052111 0.280070 8 1 0 -0.710730 1.291875 -1.283912 9 6 0 0.527676 -1.507830 0.253497 10 6 0 -0.588807 -1.021178 -0.391528 11 1 0 0.616056 -1.458355 1.322789 12 1 0 1.310098 -2.006882 -0.280858 13 6 0 -1.618358 -0.361732 0.242687 14 1 0 -0.631865 -1.104709 -1.461409 15 1 0 -2.462547 0.010638 -0.302381 16 1 0 -1.639569 -0.254737 1.311274 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4996390 4.1394323 2.5418228 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 232.8906683313 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) = -231.574511469 A.U. after 14 cycles Convg = 0.5814D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004899921 0.018191833 -0.031006063 2 6 0.013577369 -0.000720655 0.067224151 3 1 0.001027925 0.001210181 0.012308708 4 1 0.001216125 -0.000754865 0.007935390 5 6 -0.014234210 0.015578222 -0.023756148 6 1 -0.000117139 -0.000160856 -0.000129305 7 1 0.002311247 -0.000664135 0.010277786 8 1 0.003492769 0.001489957 0.013086355 9 6 0.015070482 -0.011005300 0.025590263 10 6 -0.015007841 -0.003536255 -0.078231111 11 1 -0.001220167 -0.002323251 -0.005911853 12 1 -0.002517575 -0.000989859 -0.012935513 13 6 -0.005811589 -0.012455059 0.032418362 14 1 -0.000325644 -0.001145158 -0.000701935 15 1 -0.001557507 -0.000548169 -0.010152485 16 1 -0.000804167 -0.002166631 -0.006016604 ------------------------------------------------------------------- Cartesian Forces: Max 0.078231111 RMS 0.018547600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012719563 RMS 0.002682634 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 --- -0.02688 0.00320 0.00324 0.00494 0.00780 Eigenvalues --- 0.00835 0.00925 0.00959 0.01088 0.01133 Eigenvalues --- 0.01188 0.01215 0.01232 0.01270 0.01298 Eigenvalues --- 0.01482 0.01786 0.01990 0.02316 0.02735 Eigenvalues --- 0.03326 0.03704 0.03901 0.04771 0.05843 Eigenvalues --- 0.05937 0.06550 0.07423 0.17398 0.22490 Eigenvalues --- 0.22806 0.25985 0.26348 0.26733 0.27936 Eigenvalues --- 0.28918 0.31607 0.31751 0.32265 0.33014 Eigenvalues --- 0.33667 0.39104 Eigenvectors required to have negative eigenvalues: R4 R21 R17 R24 R6 1 -0.29203 0.28735 -0.18136 0.16935 -0.16805 R25 R23 D97 D98 R27 1 0.16151 0.15990 -0.15602 -0.15334 0.14438 RFO step: Lambda0=3.452770538D-06 Lambda=-2.89606468D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.01297825 RMS(Int)= 0.00040602 Iteration 2 RMS(Cart)= 0.00021627 RMS(Int)= 0.00034692 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00034692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60676 -0.00739 0.00000 -0.00584 -0.00531 2.60145 R2 2.02837 0.00006 0.00000 -0.00083 -0.00099 2.02738 R3 2.02540 -0.00127 0.00000 0.00031 0.00032 2.02572 R4 4.13652 -0.00010 0.00000 -0.03462 -0.03454 4.10198 R5 4.87567 0.00219 0.00000 0.03906 0.03901 4.91468 R6 4.86729 -0.00271 0.00000 -0.04203 -0.04227 4.82502 R7 4.45811 0.00483 0.00000 0.04479 0.04452 4.50263 R8 2.60621 -0.00665 0.00000 -0.00636 -0.00613 2.60008 R9 2.03211 -0.00016 0.00000 -0.00035 -0.00035 2.03176 R10 4.89947 0.00393 0.00000 0.05203 0.05201 4.95148 R11 4.80954 0.01272 0.00000 0.13502 0.13493 4.94447 R12 5.11724 0.00284 0.00000 0.03968 0.03988 5.15711 R13 5.04224 0.00127 0.00000 0.02519 0.02516 5.06740 R14 5.26652 0.00118 0.00000 0.01707 0.01718 5.28370 R15 4.60772 -0.00110 0.00000 -0.01468 -0.01504 4.59268 R16 4.84208 0.00325 0.00000 0.04896 0.04943 4.89152 R17 4.71446 0.00250 0.00000 0.00881 0.00861 4.72307 R18 2.02476 -0.00151 0.00000 -0.00001 0.00005 2.02480 R19 2.02736 -0.00024 0.00000 -0.00115 -0.00140 2.02596 R20 4.73901 0.00469 0.00000 0.06394 0.06389 4.80289 R21 4.13714 -0.00046 0.00000 -0.03273 -0.03266 4.10448 R22 5.40648 0.00511 0.00000 0.08389 0.08381 5.49029 R23 4.57417 0.00276 0.00000 0.02069 0.02055 4.59472 R24 4.86697 -0.00244 0.00000 -0.03682 -0.03707 4.82990 R25 4.60583 0.00374 0.00000 0.02775 0.02758 4.63341 R26 4.69072 0.00509 0.00000 0.07071 0.07112 4.76184 R27 4.58573 -0.00134 0.00000 -0.01177 -0.01217 4.57356 R28 2.60441 -0.00776 0.00000 -0.00719 -0.00682 2.59759 R29 2.02971 0.00031 0.00000 -0.00004 -0.00014 2.02957 R30 2.02366 -0.00176 0.00000 -0.00053 -0.00038 2.02328 R31 2.60280 -0.00759 0.00000 -0.00763 -0.00685 2.59596 R32 2.02957 -0.00093 0.00000 -0.00107 -0.00107 2.02850 R33 2.02511 -0.00102 0.00000 0.00006 0.00011 2.02521 R34 2.02983 0.00039 0.00000 -0.00007 -0.00006 2.02977 A1 2.11896 0.00223 0.00000 -0.00004 -0.00113 2.11783 A2 2.11652 -0.00099 0.00000 -0.00208 -0.00329 2.11323 A3 2.04461 0.00277 0.00000 0.03483 0.03484 2.07945 A4 2.04528 -0.00160 0.00000 -0.00317 -0.00376 2.04152 A5 1.99344 -0.00026 0.00000 0.01373 0.01359 2.00702 A6 1.31911 -0.00060 0.00000 0.01115 0.01119 1.33031 A7 2.19425 -0.00032 0.00000 0.01608 0.01584 2.21009 A8 1.39616 0.00125 0.00000 0.02109 0.02108 1.41725 A9 1.40276 0.00196 0.00000 0.02073 0.02077 1.42353 A10 0.85625 -0.00118 0.00000 -0.00184 -0.00205 0.85420 A11 0.89312 -0.00276 0.00000 -0.01011 -0.01033 0.88279 A12 0.75562 -0.00060 0.00000 0.00110 0.00084 0.75646 A13 2.15707 -0.00202 0.00000 -0.01124 -0.01264 2.14444 A14 2.06220 0.00094 0.00000 0.00413 0.00415 2.06635 A15 1.85530 -0.00479 0.00000 -0.03853 -0.03876 1.81654 A16 2.05769 -0.00433 0.00000 -0.04168 -0.04188 2.01581 A17 2.06254 0.00084 0.00000 0.00438 0.00439 2.06693 A18 1.81092 -0.00433 0.00000 -0.03120 -0.03133 1.77959 A19 2.01291 -0.00402 0.00000 -0.03419 -0.03439 1.97852 A20 1.84663 0.00136 0.00000 0.01427 0.01427 1.86090 A21 2.13255 -0.00029 0.00000 0.00428 0.00428 2.13682 A22 1.44106 0.00154 0.00000 0.01787 0.01788 1.45893 A23 1.84343 0.00131 0.00000 0.01368 0.01371 1.85714 A24 1.44959 0.00131 0.00000 0.01522 0.01526 1.46485 A25 0.96112 -0.00395 0.00000 -0.01272 -0.01290 0.94822 A26 1.05698 -0.00306 0.00000 -0.01175 -0.01190 1.04508 A27 0.83722 -0.00246 0.00000 -0.01638 -0.01635 0.82087 A28 0.82237 -0.00194 0.00000 -0.01209 -0.01217 0.81019 A29 1.05794 -0.00329 0.00000 -0.01302 -0.01321 1.04473 A30 0.96753 -0.00268 0.00000 -0.01119 -0.01137 0.95616 A31 2.11757 -0.00075 0.00000 -0.00113 -0.00237 2.11520 A32 2.11711 0.00162 0.00000 -0.00098 -0.00185 2.11526 A33 1.52635 0.00359 0.00000 0.02739 0.02749 1.55385 A34 2.09921 0.00206 0.00000 0.02477 0.02480 2.12401 A35 2.04639 -0.00121 0.00000 -0.00267 -0.00325 2.04314 A36 2.14995 0.00030 0.00000 0.02290 0.02271 2.17266 A37 2.30093 -0.00033 0.00000 0.01160 0.01154 2.31247 A38 1.35531 0.00247 0.00000 0.02711 0.02723 1.38254 A39 1.33876 0.00187 0.00000 0.02992 0.02992 1.36868 A40 0.95318 0.00103 0.00000 0.01248 0.01274 0.96592 A41 1.31060 -0.00043 0.00000 0.01146 0.01150 1.32210 A42 1.98136 -0.00017 0.00000 0.01372 0.01362 1.99498 A43 0.89812 -0.00272 0.00000 -0.01115 -0.01130 0.88682 A44 0.86985 -0.00120 0.00000 -0.00343 -0.00360 0.86625 A45 0.81969 -0.00252 0.00000 -0.01464 -0.01482 0.80487 A46 0.94564 -0.00280 0.00000 -0.01543 -0.01551 0.93013 A47 1.19616 -0.00161 0.00000 -0.00995 -0.01005 1.18612 A48 0.74791 -0.00050 0.00000 0.00141 0.00126 0.74917 A49 0.87863 -0.00132 0.00000 -0.00602 -0.00627 0.87236 A50 0.86819 -0.00266 0.00000 -0.00793 -0.00809 0.86010 A51 2.05183 0.00071 0.00000 0.03239 0.03229 2.08411 A52 0.76015 -0.00077 0.00000 -0.00052 -0.00066 0.75948 A53 2.17024 -0.00162 0.00000 -0.00449 -0.00468 2.16556 A54 1.25222 0.00218 0.00000 0.03755 0.03774 1.28996 A55 2.00795 0.00231 0.00000 0.03136 0.03148 2.03943 A56 1.46722 -0.00140 0.00000 -0.00255 -0.00261 1.46461 A57 1.28580 0.00290 0.00000 0.03640 0.03650 1.32230 A58 2.11336 0.00117 0.00000 -0.00243 -0.00296 2.11039 A59 2.12106 -0.00022 0.00000 0.00021 -0.00153 2.11953 A60 2.04667 -0.00126 0.00000 -0.00250 -0.00289 2.04378 A61 0.99595 -0.00429 0.00000 -0.01734 -0.01738 0.97858 A62 1.12970 -0.00394 0.00000 -0.02171 -0.02172 1.10798 A63 1.93544 -0.00528 0.00000 -0.04704 -0.04710 1.88835 A64 1.70357 0.00094 0.00000 0.01893 0.01889 1.72246 A65 0.86653 -0.00246 0.00000 -0.01888 -0.01888 0.84764 A66 0.88019 -0.00283 0.00000 -0.02257 -0.02239 0.85781 A67 1.96619 -0.00063 0.00000 0.00707 0.00707 1.97326 A68 1.12920 -0.00379 0.00000 -0.02162 -0.02164 1.10756 A69 1.06046 -0.00350 0.00000 -0.02358 -0.02361 1.03686 A70 2.18260 -0.00525 0.00000 -0.05478 -0.05486 2.12774 A71 1.28628 0.00119 0.00000 0.02209 0.02214 1.30842 A72 1.88502 -0.00438 0.00000 -0.03825 -0.03823 1.84679 A73 2.13778 -0.00462 0.00000 -0.04757 -0.04757 2.09021 A74 1.27905 0.00119 0.00000 0.01955 0.01961 1.29866 A75 2.16410 -0.00124 0.00000 -0.00647 -0.00837 2.15573 A76 2.06150 0.00049 0.00000 0.00386 0.00380 2.06530 A77 2.05552 0.00038 0.00000 -0.00144 -0.00147 2.05406 A78 0.86129 -0.00229 0.00000 -0.00661 -0.00681 0.85448 A79 0.86317 -0.00106 0.00000 -0.00388 -0.00410 0.85908 A80 2.09437 0.00020 0.00000 0.02180 0.02173 2.11610 A81 0.77178 -0.00087 0.00000 -0.00235 -0.00253 0.76925 A82 1.95888 0.00315 0.00000 0.03927 0.03935 1.99823 A83 1.34080 0.00195 0.00000 0.02377 0.02388 1.36468 A84 1.45937 -0.00119 0.00000 0.00037 0.00024 1.45961 A85 1.30558 0.00149 0.00000 0.02603 0.02621 1.33179 A86 2.17165 -0.00137 0.00000 -0.00281 -0.00306 2.16859 A87 2.11882 -0.00036 0.00000 -0.00155 -0.00312 2.11569 A88 2.11827 0.00185 0.00000 0.00075 0.00019 2.11846 A89 2.04410 -0.00181 0.00000 -0.00369 -0.00411 2.04000 D1 0.08674 0.00711 0.00000 0.09141 0.09106 0.17780 D2 -3.11222 0.00205 0.00000 0.03446 0.03436 -3.07786 D3 1.10553 0.00344 0.00000 0.04371 0.04356 1.14909 D4 1.47166 0.00243 0.00000 0.03775 0.03794 1.50959 D5 -3.13165 0.00127 0.00000 0.00754 0.00717 -3.12447 D6 -0.04742 -0.00380 0.00000 -0.04942 -0.04953 -0.09695 D7 -2.11286 -0.00240 0.00000 -0.04016 -0.04033 -2.15318 D8 -1.74673 -0.00341 0.00000 -0.04612 -0.04595 -1.79268 D9 -1.46924 0.00508 0.00000 0.05621 0.05594 -1.41329 D10 1.61499 0.00001 0.00000 -0.00074 -0.00076 1.61423 D11 -0.45044 0.00141 0.00000 0.00851 0.00844 -0.44200 D12 -0.08432 0.00040 0.00000 0.00255 0.00282 -0.08150 D13 2.51450 0.00118 0.00000 0.00998 0.01033 2.52483 D14 2.98790 0.00155 0.00000 0.00895 0.00940 2.99730 D15 2.00646 0.00229 0.00000 0.02423 0.02446 2.03092 D16 -2.11856 0.00105 0.00000 0.01344 0.01353 -2.10504 D17 2.08012 -0.00053 0.00000 -0.00588 -0.00556 2.07456 D18 2.55352 -0.00016 0.00000 -0.00690 -0.00649 2.54703 D19 1.57208 0.00058 0.00000 0.00838 0.00857 1.58066 D20 -2.55294 -0.00066 0.00000 -0.00241 -0.00236 -2.55530 D21 3.08205 0.00054 0.00000 0.00159 0.00175 3.08379 D22 -2.72774 0.00091 0.00000 0.00057 0.00082 -2.72692 D23 2.57401 0.00164 0.00000 0.01584 0.01588 2.58989 D24 -1.55101 0.00040 0.00000 0.00505 0.00494 -1.54607 D25 3.12979 -0.00120 0.00000 -0.00770 -0.00733 3.12245 D26 -0.08366 -0.00698 0.00000 -0.08862 -0.08824 -0.17189 D27 0.70408 -0.00343 0.00000 -0.04643 -0.04634 0.65774 D28 1.49346 -0.00534 0.00000 -0.05903 -0.05881 1.43465 D29 0.04557 0.00387 0.00000 0.04928 0.04940 0.09497 D30 3.11531 -0.00192 0.00000 -0.03165 -0.03151 3.08380 D31 -2.38013 0.00163 0.00000 0.01054 0.01039 -2.36975 D32 -1.59076 -0.00028 0.00000 -0.00205 -0.00209 -1.59284 D33 2.08228 0.00291 0.00000 0.04706 0.04710 2.12938 D34 -1.13116 -0.00288 0.00000 -0.03387 -0.03381 -1.16497 D35 -0.34343 0.00067 0.00000 0.00833 0.00809 -0.33533 D36 0.44595 -0.00124 0.00000 -0.00427 -0.00438 0.44157 D37 1.70767 0.00390 0.00000 0.05403 0.05377 1.76144 D38 -1.50577 -0.00189 0.00000 -0.02690 -0.02713 -1.53290 D39 -0.71804 0.00167 0.00000 0.01530 0.01477 -0.70327 D40 0.07134 -0.00025 0.00000 0.00270 0.00229 0.07364 D41 1.60694 0.00030 0.00000 0.00387 0.00410 1.61104 D42 2.61727 0.00105 0.00000 0.00958 0.00987 2.62714 D43 2.07689 0.00130 0.00000 0.00994 0.01033 2.08722 D44 -2.49343 -0.00030 0.00000 -0.00013 -0.00010 -2.49353 D45 -1.48310 0.00045 0.00000 0.00558 0.00567 -1.47743 D46 -2.02349 0.00070 0.00000 0.00593 0.00613 -2.01736 D47 2.07480 -0.00028 0.00000 -0.00517 -0.00506 2.06974 D48 3.08513 0.00048 0.00000 0.00054 0.00071 3.08584 D49 2.54474 0.00073 0.00000 0.00089 0.00117 2.54592 D50 2.52789 0.00047 0.00000 -0.00371 -0.00352 2.52437 D51 -2.74496 0.00122 0.00000 0.00201 0.00225 -2.74271 D52 2.99783 0.00147 0.00000 0.00236 0.00272 3.00055 D53 -2.42875 -0.00050 0.00000 -0.00060 -0.00063 -2.42939 D54 2.41341 0.00083 0.00000 0.00418 0.00415 2.41756 D55 3.13733 -0.00011 0.00000 -0.00357 -0.00361 3.13373 D56 -1.74170 -0.00118 0.00000 0.00022 0.00023 -1.74146 D57 3.10047 0.00016 0.00000 0.00500 0.00502 3.10549 D58 -2.45879 -0.00079 0.00000 -0.00274 -0.00274 -2.46153 D59 -3.10574 -0.00031 0.00000 -0.00370 -0.00364 -3.10938 D60 1.73642 0.00103 0.00000 0.00109 0.00115 1.73757 D61 2.46035 0.00008 0.00000 -0.00666 -0.00661 2.45373 D62 0.94766 -0.00002 0.00000 -0.01286 -0.01269 0.93497 D63 -2.61050 -0.00103 0.00000 -0.01127 -0.01136 -2.62186 D64 -1.57323 -0.00061 0.00000 -0.00945 -0.00956 -1.58278 D65 -2.04198 -0.00168 0.00000 -0.01630 -0.01663 -2.05861 D66 1.46804 -0.00019 0.00000 -0.00228 -0.00227 1.46577 D67 2.50532 0.00022 0.00000 -0.00047 -0.00048 2.50484 D68 2.03657 -0.00085 0.00000 -0.00731 -0.00755 2.02902 D69 -3.09412 -0.00008 0.00000 0.00398 0.00385 -3.09027 D70 -2.05685 0.00033 0.00000 0.00579 0.00565 -2.05120 D71 -2.52560 -0.00074 0.00000 -0.00106 -0.00142 -2.52702 D72 2.72194 -0.00074 0.00000 0.00434 0.00413 2.72607 D73 -2.52397 -0.00033 0.00000 0.00616 0.00593 -2.51804 D74 -2.99272 -0.00140 0.00000 -0.00069 -0.00114 -2.99386 D75 1.96319 0.00057 0.00000 0.02015 0.01969 1.98288 D76 -2.53657 -0.00096 0.00000 -0.00818 -0.00842 -2.54498 D77 -2.99471 -0.00156 0.00000 -0.01001 -0.01031 -3.00502 D78 -2.02866 -0.00202 0.00000 -0.02339 -0.02370 -2.05236 D79 -3.09589 -0.00033 0.00000 0.00180 0.00167 -3.09422 D80 2.72915 -0.00093 0.00000 -0.00002 -0.00022 2.72892 D81 -2.58798 -0.00139 0.00000 -0.01341 -0.01361 -2.60160 D82 -2.11248 0.00078 0.00000 0.01048 0.01033 -2.10215 D83 -2.57062 0.00018 0.00000 0.00866 0.00843 -2.56219 D84 -1.60457 -0.00029 0.00000 -0.00473 -0.00496 -1.60952 D85 1.99496 0.00029 0.00000 0.01375 0.01348 2.00844 D86 1.03527 -0.00078 0.00000 -0.02602 -0.02567 1.00960 D87 -0.48252 0.00187 0.00000 0.00814 0.00825 -0.47427 D88 -0.09126 0.00050 0.00000 -0.00164 -0.00097 -0.09223 D89 -1.63769 0.00635 0.00000 0.07107 0.07099 -1.56671 D90 1.43311 -0.00001 0.00000 0.00188 0.00197 1.43509 D91 1.23731 0.00229 0.00000 0.02478 0.02468 1.26199 D92 1.62857 0.00092 0.00000 0.01501 0.01547 1.64403 D93 0.08213 0.00677 0.00000 0.08771 0.08742 0.16955 D94 -3.13024 0.00041 0.00000 0.01853 0.01840 -3.11184 D95 -1.97583 -0.00299 0.00000 -0.05548 -0.05562 -2.03145 D96 -1.58457 -0.00436 0.00000 -0.06525 -0.06484 -1.64941 D97 -3.13101 0.00149 0.00000 0.00745 0.00711 -3.12389 D98 -0.06020 -0.00487 0.00000 -0.06173 -0.06190 -0.12210 D99 0.46554 -0.00148 0.00000 -0.00365 -0.00345 0.46208 D100 1.99731 0.00266 0.00000 0.04842 0.04868 2.04599 D101 -1.21402 -0.00292 0.00000 -0.03031 -0.03012 -1.24414 D102 0.07796 -0.00002 0.00000 0.00652 0.00603 0.08399 D103 1.60974 0.00412 0.00000 0.05859 0.05816 1.66790 D104 -1.60159 -0.00147 0.00000 -0.02014 -0.02064 -1.62223 D105 1.59624 -0.00548 0.00000 -0.06236 -0.06211 1.53413 D106 3.12802 -0.00134 0.00000 -0.01029 -0.00998 3.11804 D107 -0.08331 -0.00693 0.00000 -0.08902 -0.08878 -0.17209 D108 -1.47479 0.00085 0.00000 0.00641 0.00629 -1.46850 D109 0.05699 0.00498 0.00000 0.05848 0.05842 0.11541 D110 3.12884 -0.00060 0.00000 -0.02025 -0.02038 3.10846 Item Value Threshold Converged? Maximum Force 0.012720 0.000450 NO RMS Force 0.002683 0.000300 NO Maximum Displacement 0.090170 0.001800 NO RMS Displacement 0.013034 0.001200 NO Predicted change in Energy=-1.408984D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571098 -2.981639 0.600218 2 6 0 0.526706 -2.153283 0.538868 3 1 0 -0.469139 -4.048222 0.545505 4 1 0 -1.540488 -2.598087 0.849775 5 6 0 1.783213 -2.602443 0.203378 6 1 0 0.376234 -1.095394 0.658016 7 1 0 2.615961 -1.930571 0.146909 8 1 0 1.995716 -3.650321 0.124815 9 6 0 -0.884666 -2.881043 -1.545333 10 6 0 0.388810 -3.336614 -1.790681 11 1 0 -1.119492 -1.835306 -1.614388 12 1 0 -1.704351 -3.557424 -1.415076 13 6 0 1.474105 -2.508606 -1.944461 14 1 0 0.571089 -4.393100 -1.737056 15 1 0 2.455444 -2.904696 -2.113635 16 1 0 1.357487 -1.444703 -2.035120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376630 0.000000 3 H 1.072842 2.140688 0.000000 4 H 1.071965 2.137242 1.828458 0.000000 5 C 2.417447 1.375903 2.698225 3.385977 0.000000 6 H 2.111563 1.075160 3.073517 2.443089 2.111275 7 H 3.386382 2.137340 3.763133 4.267982 1.071480 8 H 2.694750 2.137885 2.531960 3.759988 1.072091 9 C 2.170675 2.620209 2.430343 2.499342 3.202060 10 C 2.600736 2.616502 2.588480 3.352555 2.541583 11 H 2.553291 2.729027 3.159920 2.613651 3.509768 12 H 2.382687 3.281329 2.368651 2.465102 3.961627 13 C 3.298788 2.681555 3.513765 4.111390 2.171996 14 H 2.959673 3.193521 2.532015 3.791111 2.905337 15 H 4.065818 3.364584 4.114835 4.984304 2.431420 16 H 3.609240 2.796014 4.095668 4.248667 2.555872 6 7 8 9 10 6 H 0.000000 7 H 2.444408 0.000000 8 H 3.071592 1.828314 0.000000 9 C 3.103733 4.002683 3.417277 0.000000 10 C 3.319540 3.269773 2.519859 1.374584 0.000000 11 H 2.819306 4.130963 4.002953 1.074002 2.135412 12 H 3.832510 4.873556 4.008789 1.070673 2.138027 13 C 3.158381 2.451895 2.420226 2.421118 1.373721 14 H 4.080343 3.714146 2.459238 2.107675 1.073435 15 H 3.908803 2.466728 2.403740 3.388194 2.135843 16 H 2.887535 2.565361 3.152366 2.707437 2.139489 11 12 13 14 15 11 H 0.000000 12 H 1.829611 0.000000 13 C 2.699820 3.388635 0.000000 14 H 3.068456 2.445333 2.099945 0.000000 15 H 3.764706 4.268247 1.071697 2.430627 0.000000 16 H 2.542639 3.771325 1.074109 3.065992 1.828457 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.618494 0.069911 -0.247390 2 6 0 0.807854 1.000096 0.363125 3 1 0 1.518232 -0.158498 -1.290830 4 1 0 2.465320 -0.345412 0.262022 5 6 0 -0.298911 1.542192 -0.248686 6 1 0 0.988289 1.235725 1.396512 7 1 0 -0.921403 2.251850 0.258226 8 1 0 -0.492981 1.379631 -1.290458 9 6 0 0.283783 -1.565086 0.259724 10 6 0 -0.769509 -0.952185 -0.376209 11 1 0 0.386623 -1.517773 1.327743 12 1 0 0.950612 -2.217180 -0.266064 13 6 0 -1.638295 -0.092891 0.251433 14 1 0 -0.847083 -1.049230 -1.442430 15 1 0 -2.435175 0.381665 -0.285515 16 1 0 -1.632933 0.027000 1.318815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5184312 4.1054822 2.5290143 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 232.7263042381 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) = -231.588565824 A.U. after 14 cycles Convg = 0.7328D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000462578 0.014466375 -0.027122831 2 6 0.010601850 -0.000262192 0.052279365 3 1 0.000843755 0.000982251 0.010712022 4 1 0.000719963 -0.000995715 0.006640421 5 6 -0.008582236 0.013623189 -0.022247813 6 1 -0.000041437 -0.000117282 0.000223439 7 1 0.002384961 -0.000803189 0.008684119 8 1 0.003176327 0.000990394 0.011370352 9 6 0.009312867 -0.008755952 0.024277436 10 6 -0.011222167 -0.003340489 -0.061364007 11 1 -0.001250464 -0.002141164 -0.005099738 12 1 -0.002604200 -0.000696063 -0.011013930 13 6 -0.001303715 -0.008941263 0.028131065 14 1 -0.000751955 -0.001854851 -0.001674385 15 1 -0.001065933 -0.000138663 -0.008741214 16 1 -0.000680193 -0.002015386 -0.005054299 ------------------------------------------------------------------- Cartesian Forces: Max 0.061364007 RMS 0.014953225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009745908 RMS 0.001996821 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 --- -0.02684 0.00320 0.00377 0.00510 0.00790 Eigenvalues --- 0.00833 0.00924 0.00970 0.01087 0.01132 Eigenvalues --- 0.01186 0.01211 0.01227 0.01268 0.01308 Eigenvalues --- 0.01482 0.01780 0.01987 0.02309 0.02673 Eigenvalues --- 0.03315 0.03691 0.03889 0.04765 0.05822 Eigenvalues --- 0.05907 0.06525 0.07369 0.17360 0.22465 Eigenvalues --- 0.22785 0.25974 0.26334 0.26689 0.27843 Eigenvalues --- 0.28895 0.31587 0.31723 0.32222 0.32973 Eigenvalues --- 0.33641 0.39103 Eigenvectors required to have negative eigenvalues: R4 R21 R17 R24 R6 1 -0.29356 0.28917 -0.18220 0.16941 -0.16798 R25 R23 D97 D98 R27 1 0.16233 0.16097 -0.15510 -0.15214 0.14526 RFO step: Lambda0=1.067887520D-06 Lambda=-2.26032287D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.552 Iteration 1 RMS(Cart)= 0.01286705 RMS(Int)= 0.00043870 Iteration 2 RMS(Cart)= 0.00022849 RMS(Int)= 0.00036888 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00036888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60145 -0.00357 0.00000 0.00025 0.00075 2.60220 R2 2.02738 0.00010 0.00000 -0.00031 -0.00043 2.02695 R3 2.02572 -0.00056 0.00000 0.00100 0.00105 2.02677 R4 4.10198 -0.00082 0.00000 -0.04250 -0.04254 4.05944 R5 4.91468 0.00235 0.00000 0.03682 0.03672 4.95140 R6 4.82502 -0.00243 0.00000 -0.04692 -0.04714 4.77788 R7 4.50263 0.00358 0.00000 0.04151 0.04118 4.54381 R8 2.60008 -0.00305 0.00000 0.00009 0.00031 2.60038 R9 2.03176 -0.00008 0.00000 -0.00020 -0.00020 2.03156 R10 4.95148 0.00344 0.00000 0.04536 0.04528 4.99675 R11 4.94447 0.00975 0.00000 0.12688 0.12689 5.07136 R12 5.15711 0.00252 0.00000 0.03663 0.03685 5.19397 R13 5.06740 0.00146 0.00000 0.01896 0.01886 5.08626 R14 5.28370 0.00109 0.00000 0.01224 0.01244 5.29614 R15 4.59268 -0.00092 0.00000 -0.01624 -0.01656 4.57612 R16 4.89152 0.00310 0.00000 0.05263 0.05323 4.94475 R17 4.72307 0.00152 0.00000 0.00309 0.00283 4.72591 R18 2.02480 -0.00069 0.00000 0.00089 0.00099 2.02579 R19 2.02596 -0.00005 0.00000 -0.00023 -0.00042 2.02554 R20 4.80289 0.00408 0.00000 0.06055 0.06049 4.86338 R21 4.10448 -0.00106 0.00000 -0.04177 -0.04181 4.06266 R22 5.49029 0.00478 0.00000 0.08967 0.08950 5.57979 R23 4.59472 0.00190 0.00000 0.01718 0.01697 4.61169 R24 4.82990 -0.00226 0.00000 -0.04340 -0.04359 4.78631 R25 4.63341 0.00257 0.00000 0.02242 0.02219 4.65560 R26 4.76184 0.00454 0.00000 0.07436 0.07486 4.83670 R27 4.57356 -0.00100 0.00000 -0.01373 -0.01414 4.55943 R28 2.59759 -0.00364 0.00000 -0.00013 0.00024 2.59783 R29 2.02957 0.00016 0.00000 -0.00004 -0.00011 2.02946 R30 2.02328 -0.00082 0.00000 0.00081 0.00103 2.02430 R31 2.59596 -0.00375 0.00000 -0.00036 0.00049 2.59645 R32 2.02850 -0.00048 0.00000 0.00010 0.00019 2.02869 R33 2.02521 -0.00043 0.00000 0.00090 0.00100 2.02622 R34 2.02977 0.00020 0.00000 -0.00017 -0.00014 2.02963 A1 2.11783 0.00087 0.00000 -0.00450 -0.00570 2.11213 A2 2.11323 -0.00059 0.00000 -0.00277 -0.00405 2.10919 A3 2.07945 0.00231 0.00000 0.03422 0.03417 2.11362 A4 2.04152 -0.00095 0.00000 -0.00428 -0.00499 2.03653 A5 2.00702 0.00016 0.00000 0.01713 0.01709 2.02411 A6 1.33031 -0.00002 0.00000 0.01425 0.01440 1.34471 A7 2.21009 0.00026 0.00000 0.01829 0.01807 2.22816 A8 1.41725 0.00117 0.00000 0.02175 0.02176 1.43901 A9 1.42353 0.00144 0.00000 0.02127 0.02136 1.44488 A10 0.85420 -0.00064 0.00000 -0.00054 -0.00078 0.85343 A11 0.88279 -0.00156 0.00000 -0.00830 -0.00856 0.87423 A12 0.75646 -0.00030 0.00000 0.00132 0.00104 0.75750 A13 2.14444 -0.00137 0.00000 -0.01082 -0.01215 2.13229 A14 2.06635 0.00050 0.00000 0.00274 0.00277 2.06912 A15 1.81654 -0.00334 0.00000 -0.03569 -0.03590 1.78064 A16 2.01581 -0.00323 0.00000 -0.03959 -0.03980 1.97601 A17 2.06693 0.00047 0.00000 0.00281 0.00282 2.06976 A18 1.77959 -0.00291 0.00000 -0.02845 -0.02857 1.75103 A19 1.97852 -0.00287 0.00000 -0.03203 -0.03222 1.94630 A20 1.86090 0.00102 0.00000 0.01434 0.01433 1.87523 A21 2.13682 -0.00004 0.00000 0.00519 0.00513 2.14195 A22 1.45893 0.00120 0.00000 0.01759 0.01758 1.47652 A23 1.85714 0.00101 0.00000 0.01382 0.01384 1.87099 A24 1.46485 0.00105 0.00000 0.01502 0.01505 1.47990 A25 0.94822 -0.00220 0.00000 -0.00894 -0.00917 0.93905 A26 1.04508 -0.00177 0.00000 -0.00874 -0.00893 1.03615 A27 0.82087 -0.00159 0.00000 -0.01432 -0.01436 0.80651 A28 0.81019 -0.00129 0.00000 -0.01071 -0.01084 0.79935 A29 1.04473 -0.00189 0.00000 -0.00959 -0.00981 1.03492 A30 0.95616 -0.00157 0.00000 -0.00850 -0.00872 0.94744 A31 2.11520 -0.00045 0.00000 -0.00196 -0.00330 2.11189 A32 2.11526 0.00059 0.00000 -0.00467 -0.00568 2.10958 A33 1.55385 0.00243 0.00000 0.02486 0.02493 1.57878 A34 2.12401 0.00169 0.00000 0.02444 0.02442 2.14843 A35 2.04314 -0.00076 0.00000 -0.00418 -0.00489 2.03825 A36 2.17266 0.00074 0.00000 0.02599 0.02581 2.19847 A37 2.31247 0.00013 0.00000 0.01399 0.01396 2.32643 A38 1.38254 0.00190 0.00000 0.02840 0.02857 1.41111 A39 1.36868 0.00175 0.00000 0.03180 0.03183 1.40051 A40 0.96592 0.00087 0.00000 0.01614 0.01646 0.98238 A41 1.32210 0.00009 0.00000 0.01469 0.01481 1.33691 A42 1.99498 0.00025 0.00000 0.01759 0.01754 2.01252 A43 0.88682 -0.00159 0.00000 -0.00911 -0.00930 0.87752 A44 0.86625 -0.00072 0.00000 -0.00233 -0.00255 0.86370 A45 0.80487 -0.00166 0.00000 -0.01424 -0.01445 0.79042 A46 0.93013 -0.00175 0.00000 -0.01410 -0.01420 0.91593 A47 1.18612 -0.00109 0.00000 -0.00945 -0.00957 1.17655 A48 0.74917 -0.00021 0.00000 0.00218 0.00202 0.75119 A49 0.87236 -0.00082 0.00000 -0.00506 -0.00534 0.86702 A50 0.86010 -0.00148 0.00000 -0.00551 -0.00571 0.85439 A51 2.08411 0.00119 0.00000 0.03638 0.03632 2.12044 A52 0.75948 -0.00039 0.00000 0.00007 -0.00008 0.75940 A53 2.16556 -0.00096 0.00000 -0.00294 -0.00309 2.16247 A54 1.28996 0.00209 0.00000 0.04007 0.04032 1.33028 A55 2.03943 0.00200 0.00000 0.03280 0.03291 2.07234 A56 1.46461 -0.00078 0.00000 -0.00150 -0.00151 1.46310 A57 1.32230 0.00233 0.00000 0.03823 0.03837 1.36067 A58 2.11039 0.00034 0.00000 -0.00436 -0.00500 2.10539 A59 2.11953 -0.00018 0.00000 -0.00247 -0.00436 2.11517 A60 2.04378 -0.00073 0.00000 -0.00385 -0.00437 2.03941 A61 0.97858 -0.00245 0.00000 -0.01364 -0.01373 0.96485 A62 1.10798 -0.00239 0.00000 -0.01862 -0.01869 1.08929 A63 1.88835 -0.00380 0.00000 -0.04593 -0.04595 1.84239 A64 1.72246 0.00097 0.00000 0.02270 0.02262 1.74508 A65 0.84764 -0.00168 0.00000 -0.01777 -0.01782 0.82983 A66 0.85781 -0.00188 0.00000 -0.02062 -0.02051 0.83730 A67 1.97326 -0.00011 0.00000 0.01245 0.01239 1.98565 A68 1.10756 -0.00233 0.00000 -0.01876 -0.01883 1.08873 A69 1.03686 -0.00224 0.00000 -0.02136 -0.02144 1.01542 A70 2.12774 -0.00401 0.00000 -0.05456 -0.05463 2.07311 A71 1.30842 0.00118 0.00000 0.02564 0.02569 1.33411 A72 1.84679 -0.00309 0.00000 -0.03682 -0.03680 1.80999 A73 2.09021 -0.00347 0.00000 -0.04681 -0.04685 2.04336 A74 1.29866 0.00107 0.00000 0.02400 0.02405 1.32271 A75 2.15573 -0.00090 0.00000 -0.00862 -0.01053 2.14520 A76 2.06530 0.00027 0.00000 0.00228 0.00231 2.06761 A77 2.05406 0.00005 0.00000 -0.00121 -0.00109 2.05297 A78 0.85448 -0.00123 0.00000 -0.00413 -0.00436 0.85012 A79 0.85908 -0.00059 0.00000 -0.00248 -0.00272 0.85635 A80 2.11610 0.00072 0.00000 0.02635 0.02630 2.14240 A81 0.76925 -0.00049 0.00000 -0.00179 -0.00197 0.76728 A82 1.99823 0.00267 0.00000 0.04078 0.04084 2.03908 A83 1.36468 0.00155 0.00000 0.02585 0.02601 1.39069 A84 1.45961 -0.00060 0.00000 0.00160 0.00156 1.46117 A85 1.33179 0.00145 0.00000 0.02868 0.02892 1.36071 A86 2.16859 -0.00078 0.00000 -0.00138 -0.00155 2.16704 A87 2.11569 -0.00030 0.00000 -0.00348 -0.00523 2.11046 A88 2.11846 0.00074 0.00000 -0.00279 -0.00347 2.11499 A89 2.04000 -0.00103 0.00000 -0.00397 -0.00448 2.03551 D1 0.17780 0.00585 0.00000 0.09245 0.09199 0.26979 D2 -3.07786 0.00188 0.00000 0.03782 0.03761 -3.04025 D3 1.14909 0.00279 0.00000 0.04524 0.04497 1.19406 D4 1.50959 0.00222 0.00000 0.04131 0.04130 1.55089 D5 -3.12447 0.00081 0.00000 0.00509 0.00478 -3.11970 D6 -0.09695 -0.00316 0.00000 -0.04954 -0.04960 -0.14655 D7 -2.15318 -0.00225 0.00000 -0.04212 -0.04225 -2.19543 D8 -1.79268 -0.00282 0.00000 -0.04605 -0.04592 -1.83860 D9 -1.41329 0.00395 0.00000 0.05523 0.05502 -1.35827 D10 1.61423 -0.00003 0.00000 0.00060 0.00064 1.61487 D11 -0.44200 0.00088 0.00000 0.00802 0.00800 -0.43401 D12 -0.08150 0.00031 0.00000 0.00408 0.00433 -0.07717 D13 2.52483 0.00094 0.00000 0.01021 0.01053 2.53536 D14 2.99730 0.00111 0.00000 0.00908 0.00948 3.00677 D15 2.03092 0.00187 0.00000 0.02516 0.02547 2.05639 D16 -2.10504 0.00090 0.00000 0.01677 0.01684 -2.08820 D17 2.07456 -0.00032 0.00000 -0.00475 -0.00445 2.07011 D18 2.54703 -0.00015 0.00000 -0.00588 -0.00551 2.54153 D19 1.58066 0.00061 0.00000 0.01020 0.01049 1.59114 D20 -2.55530 -0.00036 0.00000 0.00180 0.00186 -2.55344 D21 3.08379 0.00034 0.00000 0.00156 0.00170 3.08549 D22 -2.72692 0.00051 0.00000 0.00043 0.00064 -2.72627 D23 2.58989 0.00127 0.00000 0.01652 0.01664 2.60653 D24 -1.54607 0.00030 0.00000 0.00812 0.00801 -1.53806 D25 3.12245 -0.00076 0.00000 -0.00412 -0.00380 3.11865 D26 -0.17189 -0.00573 0.00000 -0.08997 -0.08950 -0.26139 D27 0.65774 -0.00290 0.00000 -0.04545 -0.04532 0.61242 D28 1.43465 -0.00418 0.00000 -0.05802 -0.05786 1.37678 D29 0.09497 0.00322 0.00000 0.05053 0.05060 0.14557 D30 3.08380 -0.00175 0.00000 -0.03531 -0.03510 3.04870 D31 -2.36975 0.00107 0.00000 0.00921 0.00908 -2.36067 D32 -1.59284 -0.00020 0.00000 -0.00337 -0.00346 -1.59630 D33 2.12938 0.00266 0.00000 0.04959 0.04959 2.17897 D34 -1.16497 -0.00231 0.00000 -0.03626 -0.03611 -1.20108 D35 -0.33533 0.00051 0.00000 0.00826 0.00807 -0.32726 D36 0.44157 -0.00076 0.00000 -0.00431 -0.00447 0.43710 D37 1.76144 0.00325 0.00000 0.05491 0.05467 1.81611 D38 -1.53290 -0.00172 0.00000 -0.03094 -0.03103 -1.56393 D39 -0.70327 0.00111 0.00000 0.01358 0.01315 -0.69012 D40 0.07364 -0.00017 0.00000 0.00100 0.00061 0.07424 D41 1.61104 0.00033 0.00000 0.00600 0.00625 1.61729 D42 2.62714 0.00086 0.00000 0.01109 0.01140 2.63854 D43 2.08722 0.00106 0.00000 0.01102 0.01144 2.09866 D44 -2.49353 -0.00014 0.00000 0.00135 0.00140 -2.49214 D45 -1.47743 0.00039 0.00000 0.00644 0.00655 -1.47088 D46 -2.01736 0.00060 0.00000 0.00637 0.00659 -2.01077 D47 2.06974 -0.00027 0.00000 -0.00437 -0.00426 2.06548 D48 3.08584 0.00026 0.00000 0.00073 0.00089 3.08673 D49 2.54592 0.00046 0.00000 0.00065 0.00093 2.54685 D50 2.52437 0.00013 0.00000 -0.00314 -0.00295 2.52142 D51 -2.74271 0.00066 0.00000 0.00196 0.00220 -2.74051 D52 3.00055 0.00086 0.00000 0.00188 0.00224 3.00279 D53 -2.42939 -0.00025 0.00000 -0.00027 -0.00029 -2.42968 D54 2.41756 0.00047 0.00000 0.00311 0.00310 2.42067 D55 3.13373 -0.00017 0.00000 -0.00265 -0.00267 3.13105 D56 -1.74146 -0.00049 0.00000 0.00212 0.00213 -1.73933 D57 3.10549 0.00022 0.00000 0.00549 0.00552 3.11101 D58 -2.46153 -0.00041 0.00000 -0.00026 -0.00026 -2.46179 D59 -3.10938 -0.00024 0.00000 -0.00376 -0.00372 -3.11310 D60 1.73757 0.00047 0.00000 -0.00038 -0.00033 1.73724 D61 2.45373 -0.00016 0.00000 -0.00613 -0.00610 2.44763 D62 0.93497 -0.00030 0.00000 -0.01228 -0.01215 0.92282 D63 -2.62186 -0.00084 0.00000 -0.01207 -0.01220 -2.63406 D64 -1.58278 -0.00063 0.00000 -0.01133 -0.01148 -1.59426 D65 -2.05861 -0.00140 0.00000 -0.01724 -0.01763 -2.07624 D66 1.46577 -0.00014 0.00000 -0.00305 -0.00307 1.46270 D67 2.50484 0.00007 0.00000 -0.00232 -0.00235 2.50249 D68 2.02902 -0.00069 0.00000 -0.00822 -0.00850 2.02052 D69 -3.09027 0.00003 0.00000 0.00375 0.00361 -3.08666 D70 -2.05120 0.00024 0.00000 0.00448 0.00433 -2.04687 D71 -2.52702 -0.00052 0.00000 -0.00142 -0.00182 -2.52884 D72 2.72607 -0.00028 0.00000 0.00460 0.00438 2.73045 D73 -2.51804 -0.00007 0.00000 0.00533 0.00510 -2.51294 D74 -2.99386 -0.00083 0.00000 -0.00058 -0.00105 -2.99491 D75 1.98288 0.00071 0.00000 0.01930 0.01881 2.00169 D76 -2.54498 -0.00074 0.00000 -0.00820 -0.00842 -2.55341 D77 -3.00502 -0.00109 0.00000 -0.00977 -0.01004 -3.01506 D78 -2.05236 -0.00174 0.00000 -0.02442 -0.02478 -2.07713 D79 -3.09422 -0.00013 0.00000 0.00204 0.00189 -3.09234 D80 2.72892 -0.00048 0.00000 0.00046 0.00027 2.72919 D81 -2.60160 -0.00113 0.00000 -0.01419 -0.01446 -2.61606 D82 -2.10215 0.00064 0.00000 0.01041 0.01026 -2.09189 D83 -2.56219 0.00029 0.00000 0.00884 0.00864 -2.55355 D84 -1.60952 -0.00035 0.00000 -0.00581 -0.00609 -1.61562 D85 2.00844 0.00046 0.00000 0.01271 0.01244 2.02088 D86 1.00960 -0.00101 0.00000 -0.02712 -0.02676 0.98284 D87 -0.47427 0.00117 0.00000 0.00736 0.00757 -0.46670 D88 -0.09223 0.00038 0.00000 -0.00022 0.00044 -0.09179 D89 -1.56671 0.00504 0.00000 0.07207 0.07190 -1.49481 D90 1.43509 0.00010 0.00000 0.00721 0.00737 1.44246 D91 1.26199 0.00174 0.00000 0.02539 0.02532 1.28731 D92 1.64403 0.00094 0.00000 0.01781 0.01819 1.66222 D93 0.16955 0.00560 0.00000 0.09010 0.08965 0.25920 D94 -3.11184 0.00066 0.00000 0.02524 0.02512 -3.08672 D95 -2.03145 -0.00291 0.00000 -0.05992 -0.05993 -2.09138 D96 -1.64941 -0.00371 0.00000 -0.06749 -0.06705 -1.71647 D97 -3.12389 0.00095 0.00000 0.00479 0.00441 -3.11949 D98 -0.12210 -0.00399 0.00000 -0.06007 -0.06012 -0.18222 D99 0.46208 -0.00078 0.00000 -0.00236 -0.00227 0.45981 D100 2.04599 0.00266 0.00000 0.05350 0.05363 2.09962 D101 -1.24414 -0.00222 0.00000 -0.03055 -0.03035 -1.27449 D102 0.08399 0.00006 0.00000 0.00543 0.00495 0.08894 D103 1.66790 0.00350 0.00000 0.06129 0.06085 1.72875 D104 -1.62223 -0.00138 0.00000 -0.02276 -0.02313 -1.64536 D105 1.53413 -0.00433 0.00000 -0.06297 -0.06265 1.47148 D106 3.11804 -0.00089 0.00000 -0.00710 -0.00675 3.11129 D107 -0.17209 -0.00576 0.00000 -0.09116 -0.09073 -0.26282 D108 -1.46850 0.00057 0.00000 0.00123 0.00111 -1.46739 D109 0.11541 0.00401 0.00000 0.05710 0.05701 0.17241 D110 3.10846 -0.00087 0.00000 -0.02696 -0.02697 3.08149 Item Value Threshold Converged? Maximum Force 0.009746 0.000450 NO RMS Force 0.001997 0.000300 NO Maximum Displacement 0.096009 0.001800 NO RMS Displacement 0.012918 0.001200 NO Predicted change in Energy=-1.122647D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567862 -2.966999 0.586387 2 6 0 0.533149 -2.140247 0.565120 3 1 0 -0.458754 -4.033627 0.556421 4 1 0 -1.534172 -2.589124 0.857974 5 6 0 1.780270 -2.590208 0.196641 6 1 0 0.384428 -1.083113 0.691976 7 1 0 2.620591 -1.925259 0.166696 8 1 0 1.992433 -3.639455 0.142160 9 6 0 -0.882682 -2.893161 -1.537299 10 6 0 0.381427 -3.350091 -1.825535 11 1 0 -1.117212 -1.847892 -1.613238 12 1 0 -1.708651 -3.568713 -1.442916 13 6 0 1.470176 -2.518445 -1.929536 14 1 0 0.564331 -4.407259 -1.787862 15 1 0 2.447355 -2.912354 -2.128605 16 1 0 1.350701 -1.455505 -2.026652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377024 0.000000 3 H 1.072613 2.137484 0.000000 4 H 1.072522 2.135667 1.825937 0.000000 5 C 2.409896 1.376064 2.688147 3.379777 0.000000 6 H 2.113535 1.075055 3.071623 2.444719 2.113071 7 H 3.380472 2.135971 3.752262 4.263876 1.072004 8 H 2.684147 2.134486 2.517003 3.748670 1.071868 9 C 2.148163 2.644168 2.421578 2.500842 3.192122 10 C 2.620167 2.683649 2.616647 3.383756 2.573592 11 H 2.528346 2.748528 3.149353 2.613460 3.496012 12 H 2.404481 3.331425 2.403276 2.506817 3.977209 13 C 3.268740 2.691535 3.492353 4.098940 2.149869 14 H 2.998877 3.267543 2.584950 3.835332 2.952699 15 H 4.057795 3.393595 4.112431 4.987654 2.440399 16 H 3.576796 2.802596 4.073464 4.234224 2.532807 6 7 8 9 10 6 H 0.000000 7 H 2.446539 0.000000 8 H 3.069668 1.825829 0.000000 9 C 3.138712 4.014145 3.412305 0.000000 10 C 3.387781 3.318582 2.559472 1.374713 0.000000 11 H 2.855490 4.140691 3.995123 1.073945 2.132507 12 H 3.888053 4.902462 4.026847 1.071216 2.136029 13 C 3.179835 2.463638 2.412745 2.414581 1.373981 14 H 4.151133 3.769460 2.520711 2.109294 1.073535 15 H 3.944295 2.504550 2.427345 3.382183 2.133430 16 H 2.909175 2.577608 3.144074 2.700800 2.137614 11 12 13 14 15 11 H 0.000000 12 H 1.827576 0.000000 13 C 2.691516 3.383017 0.000000 14 H 3.067317 2.447161 2.099582 0.000000 15 H 3.755638 4.263023 1.072227 2.428297 0.000000 16 H 2.532878 3.763779 1.074033 3.064025 1.826322 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.577823 -0.294087 -0.250968 2 6 0 1.034851 0.821671 0.346077 3 1 0 1.432135 -0.488004 -1.295798 4 1 0 2.335172 -0.869469 0.244674 5 6 0 0.044357 1.564965 -0.253913 6 1 0 1.283110 1.027893 1.371545 7 1 0 -0.379712 2.418384 0.237038 8 1 0 -0.174890 1.449204 -1.296712 9 6 0 -0.061625 -1.583045 0.264204 10 6 0 -0.993075 -0.787865 -0.360235 11 1 0 0.058016 -1.551123 1.330987 12 1 0 0.409192 -2.395475 -0.251346 13 6 0 -1.599798 0.278190 0.258827 14 1 0 -1.119088 -0.884632 -1.421948 15 1 0 -2.302028 0.894265 -0.267477 16 1 0 -1.557112 0.399979 1.325079 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350928 4.0717566 2.5144694 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 232.4373496534 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) = -231.599746766 A.U. after 14 cycles Convg = 0.6590D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001260298 0.011607723 -0.022667474 2 6 0.007953383 -0.000750305 0.038630725 3 1 0.000464263 0.000826170 0.008982026 4 1 0.000492848 -0.001127160 0.005216673 5 6 -0.005464210 0.011530174 -0.019295360 6 1 0.000018481 -0.000091748 0.000451831 7 1 0.002056575 -0.000924888 0.006954932 8 1 0.002888665 0.000790697 0.009505951 9 6 0.006215079 -0.007411649 0.021347658 10 6 -0.008005358 -0.001709433 -0.046018257 11 1 -0.001240353 -0.001922858 -0.004143282 12 1 -0.002284602 -0.000206906 -0.008902781 13 6 0.000527301 -0.007226908 0.023505931 14 1 -0.001105918 -0.001932509 -0.002415037 15 1 -0.000814253 0.000321652 -0.007143532 16 1 -0.000441606 -0.001772053 -0.004010004 ------------------------------------------------------------------- Cartesian Forces: Max 0.046018257 RMS 0.011666050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007136806 RMS 0.001510983 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 --- -0.02678 0.00320 0.00412 0.00538 0.00793 Eigenvalues --- 0.00832 0.00924 0.00981 0.01087 0.01130 Eigenvalues --- 0.01182 0.01205 0.01221 0.01265 0.01318 Eigenvalues --- 0.01482 0.01771 0.01982 0.02296 0.02641 Eigenvalues --- 0.03298 0.03670 0.03869 0.04760 0.05786 Eigenvalues --- 0.05858 0.06484 0.07282 0.17295 0.22427 Eigenvalues --- 0.22752 0.25955 0.26311 0.26615 0.27692 Eigenvalues --- 0.28845 0.31547 0.31672 0.32144 0.32903 Eigenvalues --- 0.33590 0.39101 Eigenvectors required to have negative eigenvalues: R4 R21 R17 R24 R6 1 -0.29567 0.29118 -0.18312 0.16930 -0.16822 R25 R23 D97 D98 R27 1 0.16325 0.16202 -0.15372 -0.15070 0.14618 RFO step: Lambda0=1.225762386D-07 Lambda=-1.68748472D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.580 Iteration 1 RMS(Cart)= 0.01285577 RMS(Int)= 0.00046584 Iteration 2 RMS(Cart)= 0.00023790 RMS(Int)= 0.00038454 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00038454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60220 -0.00162 0.00000 0.00332 0.00378 2.60598 R2 2.02695 0.00011 0.00000 0.00017 0.00008 2.02703 R3 2.02677 -0.00023 0.00000 0.00135 0.00143 2.02821 R4 4.05944 -0.00117 0.00000 -0.04944 -0.04954 4.00990 R5 4.95140 0.00198 0.00000 0.03323 0.03305 4.98445 R6 4.77788 -0.00211 0.00000 -0.05148 -0.05165 4.72623 R7 4.54381 0.00254 0.00000 0.03731 0.03695 4.58077 R8 2.60038 -0.00124 0.00000 0.00350 0.00368 2.60406 R9 2.03156 -0.00004 0.00000 -0.00001 -0.00001 2.03155 R10 4.99675 0.00259 0.00000 0.03637 0.03623 5.03299 R11 5.07136 0.00714 0.00000 0.11620 0.11623 5.18759 R12 5.19397 0.00199 0.00000 0.03160 0.03181 5.22577 R13 5.08626 0.00114 0.00000 0.01068 0.01053 5.09679 R14 5.29614 0.00081 0.00000 0.00595 0.00620 5.30234 R15 4.57612 -0.00075 0.00000 -0.01674 -0.01703 4.55909 R16 4.94475 0.00276 0.00000 0.05752 0.05816 5.00291 R17 4.72591 0.00082 0.00000 -0.00311 -0.00336 4.72255 R18 2.02579 -0.00031 0.00000 0.00138 0.00151 2.02730 R19 2.02554 0.00004 0.00000 0.00043 0.00031 2.02584 R20 4.86338 0.00319 0.00000 0.05571 0.05562 4.91900 R21 4.06266 -0.00132 0.00000 -0.04992 -0.05000 4.01266 R22 5.57979 0.00407 0.00000 0.09452 0.09425 5.67404 R23 4.61169 0.00125 0.00000 0.01375 0.01347 4.62516 R24 4.78631 -0.00200 0.00000 -0.04983 -0.04992 4.73639 R25 4.65560 0.00170 0.00000 0.01625 0.01601 4.67161 R26 4.83670 0.00384 0.00000 0.07897 0.07950 4.91620 R27 4.55943 -0.00076 0.00000 -0.01482 -0.01521 4.54422 R28 2.59783 -0.00161 0.00000 0.00346 0.00383 2.60166 R29 2.02946 0.00008 0.00000 0.00003 0.00000 2.02946 R30 2.02430 -0.00039 0.00000 0.00158 0.00185 2.02615 R31 2.59645 -0.00185 0.00000 0.00341 0.00430 2.60075 R32 2.02869 -0.00025 0.00000 0.00080 0.00099 2.02968 R33 2.02622 -0.00017 0.00000 0.00138 0.00154 2.02776 R34 2.02963 0.00009 0.00000 -0.00011 -0.00006 2.02957 A1 2.11213 0.00017 0.00000 -0.00770 -0.00897 2.10316 A2 2.10919 -0.00037 0.00000 -0.00382 -0.00507 2.10412 A3 2.11362 0.00178 0.00000 0.03259 0.03248 2.14610 A4 2.03653 -0.00064 0.00000 -0.00677 -0.00758 2.02895 A5 2.02411 0.00039 0.00000 0.02066 0.02069 2.04481 A6 1.34471 0.00029 0.00000 0.01723 0.01746 1.36217 A7 2.22816 0.00047 0.00000 0.01913 0.01891 2.24707 A8 1.43901 0.00101 0.00000 0.02143 0.02146 1.46047 A9 1.44488 0.00108 0.00000 0.02133 0.02145 1.46634 A10 0.85343 -0.00035 0.00000 0.00019 -0.00006 0.85336 A11 0.87423 -0.00090 0.00000 -0.00714 -0.00743 0.86680 A12 0.75750 -0.00016 0.00000 0.00116 0.00086 0.75836 A13 2.13229 -0.00092 0.00000 -0.01018 -0.01141 2.12087 A14 2.06912 0.00025 0.00000 0.00145 0.00150 2.07062 A15 1.78064 -0.00231 0.00000 -0.03257 -0.03278 1.74786 A16 1.97601 -0.00235 0.00000 -0.03672 -0.03694 1.93907 A17 2.06976 0.00024 0.00000 0.00129 0.00131 2.07106 A18 1.75103 -0.00194 0.00000 -0.02551 -0.02563 1.72540 A19 1.94630 -0.00202 0.00000 -0.02926 -0.02944 1.91686 A20 1.87523 0.00075 0.00000 0.01381 0.01379 1.88901 A21 2.14195 0.00004 0.00000 0.00497 0.00485 2.14680 A22 1.47652 0.00090 0.00000 0.01653 0.01651 1.49303 A23 1.87099 0.00076 0.00000 0.01345 0.01347 1.88445 A24 1.47990 0.00081 0.00000 0.01415 0.01418 1.49408 A25 0.93905 -0.00123 0.00000 -0.00610 -0.00635 0.93270 A26 1.03615 -0.00103 0.00000 -0.00620 -0.00642 1.02973 A27 0.80651 -0.00104 0.00000 -0.01261 -0.01269 0.79382 A28 0.79935 -0.00088 0.00000 -0.00964 -0.00981 0.78954 A29 1.03492 -0.00109 0.00000 -0.00664 -0.00688 1.02804 A30 0.94744 -0.00092 0.00000 -0.00605 -0.00628 0.94116 A31 2.11189 -0.00029 0.00000 -0.00332 -0.00466 2.10723 A32 2.10958 0.00006 0.00000 -0.00745 -0.00857 2.10101 A33 1.57878 0.00161 0.00000 0.02207 0.02213 1.60090 A34 2.14843 0.00128 0.00000 0.02329 0.02322 2.17165 A35 2.03825 -0.00057 0.00000 -0.00684 -0.00771 2.03054 A36 2.19847 0.00084 0.00000 0.02752 0.02736 2.22583 A37 2.32643 0.00030 0.00000 0.01517 0.01519 2.34162 A38 1.41111 0.00147 0.00000 0.02915 0.02937 1.44049 A39 1.40051 0.00151 0.00000 0.03240 0.03246 1.43298 A40 0.98238 0.00081 0.00000 0.02120 0.02157 1.00394 A41 1.33691 0.00035 0.00000 0.01790 0.01809 1.35500 A42 2.01252 0.00045 0.00000 0.02158 0.02158 2.03411 A43 0.87752 -0.00096 0.00000 -0.00776 -0.00799 0.86953 A44 0.86370 -0.00046 0.00000 -0.00178 -0.00203 0.86167 A45 0.79042 -0.00115 0.00000 -0.01480 -0.01505 0.77537 A46 0.91593 -0.00114 0.00000 -0.01349 -0.01360 0.90233 A47 1.17655 -0.00077 0.00000 -0.00962 -0.00977 1.16677 A48 0.75119 -0.00008 0.00000 0.00252 0.00233 0.75352 A49 0.86702 -0.00052 0.00000 -0.00423 -0.00451 0.86251 A50 0.85439 -0.00081 0.00000 -0.00365 -0.00385 0.85054 A51 2.12044 0.00129 0.00000 0.03925 0.03925 2.15969 A52 0.75940 -0.00020 0.00000 0.00022 0.00005 0.75945 A53 2.16247 -0.00055 0.00000 -0.00204 -0.00216 2.16031 A54 1.33028 0.00184 0.00000 0.04162 0.04194 1.37222 A55 2.07234 0.00165 0.00000 0.03401 0.03412 2.10646 A56 1.46310 -0.00042 0.00000 -0.00112 -0.00109 1.46201 A57 1.36067 0.00185 0.00000 0.03939 0.03957 1.40024 A58 2.10539 -0.00006 0.00000 -0.00606 -0.00677 2.09862 A59 2.11517 -0.00018 0.00000 -0.00499 -0.00699 2.10817 A60 2.03941 -0.00052 0.00000 -0.00640 -0.00703 2.03238 A61 0.96485 -0.00139 0.00000 -0.01099 -0.01110 0.95375 A62 1.08929 -0.00146 0.00000 -0.01632 -0.01642 1.07286 A63 1.84239 -0.00270 0.00000 -0.04444 -0.04444 1.79795 A64 1.74508 0.00092 0.00000 0.02669 0.02658 1.77166 A65 0.82983 -0.00115 0.00000 -0.01682 -0.01687 0.81296 A66 0.83730 -0.00125 0.00000 -0.01901 -0.01895 0.81835 A67 1.98565 0.00020 0.00000 0.01819 0.01809 2.00373 A68 1.08873 -0.00144 0.00000 -0.01652 -0.01662 1.07211 A69 1.01542 -0.00145 0.00000 -0.01945 -0.01955 0.99587 A70 2.07311 -0.00299 0.00000 -0.05381 -0.05387 2.01924 A71 1.33411 0.00108 0.00000 0.02958 0.02964 1.36375 A72 1.80999 -0.00216 0.00000 -0.03530 -0.03528 1.77472 A73 2.04336 -0.00256 0.00000 -0.04586 -0.04591 1.99746 A74 1.32271 0.00097 0.00000 0.02909 0.02914 1.35185 A75 2.14520 -0.00067 0.00000 -0.01014 -0.01203 2.13318 A76 2.06761 0.00011 0.00000 0.00063 0.00078 2.06838 A77 2.05297 -0.00007 0.00000 -0.00058 -0.00030 2.05267 A78 0.85012 -0.00064 0.00000 -0.00226 -0.00250 0.84761 A79 0.85635 -0.00032 0.00000 -0.00136 -0.00161 0.85474 A80 2.14240 0.00090 0.00000 0.03025 0.03023 2.17262 A81 0.76728 -0.00029 0.00000 -0.00164 -0.00184 0.76544 A82 2.03908 0.00216 0.00000 0.04197 0.04202 2.08110 A83 1.39069 0.00123 0.00000 0.02783 0.02801 1.41870 A84 1.46117 -0.00027 0.00000 0.00192 0.00194 1.46311 A85 1.36071 0.00130 0.00000 0.03097 0.03125 1.39196 A86 2.16704 -0.00043 0.00000 -0.00076 -0.00087 2.16618 A87 2.11046 -0.00026 0.00000 -0.00519 -0.00710 2.10337 A88 2.11499 0.00015 0.00000 -0.00598 -0.00674 2.10825 A89 2.03551 -0.00066 0.00000 -0.00572 -0.00631 2.02920 D1 0.26979 0.00461 0.00000 0.09197 0.09146 0.36125 D2 -3.04025 0.00162 0.00000 0.04042 0.04013 -3.00012 D3 1.19406 0.00221 0.00000 0.04637 0.04602 1.24008 D4 1.55089 0.00191 0.00000 0.04416 0.04400 1.59489 D5 -3.11970 0.00048 0.00000 0.00307 0.00284 -3.11686 D6 -0.14655 -0.00251 0.00000 -0.04849 -0.04850 -0.19505 D7 -2.19543 -0.00193 0.00000 -0.04253 -0.04261 -2.23804 D8 -1.83860 -0.00223 0.00000 -0.04474 -0.04463 -1.88322 D9 -1.35827 0.00298 0.00000 0.05321 0.05307 -1.30521 D10 1.61487 -0.00001 0.00000 0.00166 0.00173 1.61661 D11 -0.43401 0.00058 0.00000 0.00761 0.00762 -0.42638 D12 -0.07717 0.00027 0.00000 0.00540 0.00560 -0.07157 D13 2.53536 0.00074 0.00000 0.01010 0.01038 2.54573 D14 3.00677 0.00081 0.00000 0.00884 0.00918 3.01595 D15 2.05639 0.00152 0.00000 0.02622 0.02656 2.08295 D16 -2.08820 0.00081 0.00000 0.02022 0.02029 -2.06791 D17 2.07011 -0.00016 0.00000 -0.00336 -0.00307 2.06704 D18 2.54153 -0.00009 0.00000 -0.00461 -0.00427 2.53726 D19 1.59114 0.00062 0.00000 0.01277 0.01312 1.60426 D20 -2.55344 -0.00009 0.00000 0.00676 0.00684 -2.54660 D21 3.08549 0.00023 0.00000 0.00181 0.00192 3.08741 D22 -2.72627 0.00030 0.00000 0.00055 0.00072 -2.72555 D23 2.60653 0.00100 0.00000 0.01793 0.01811 2.62463 D24 -1.53806 0.00029 0.00000 0.01193 0.01183 -1.52622 D25 3.11865 -0.00043 0.00000 -0.00106 -0.00084 3.11782 D26 -0.26139 -0.00452 0.00000 -0.09010 -0.08959 -0.35099 D27 0.61242 -0.00227 0.00000 -0.04260 -0.04246 0.56996 D28 1.37678 -0.00318 0.00000 -0.05602 -0.05593 1.32085 D29 0.14557 0.00256 0.00000 0.05050 0.05049 0.19606 D30 3.04870 -0.00152 0.00000 -0.03855 -0.03827 3.01044 D31 -2.36067 0.00072 0.00000 0.00896 0.00886 -2.35180 D32 -1.59630 -0.00019 0.00000 -0.00446 -0.00461 -1.60091 D33 2.17897 0.00224 0.00000 0.05030 0.05025 2.22922 D34 -1.20108 -0.00184 0.00000 -0.03874 -0.03851 -1.23958 D35 -0.32726 0.00040 0.00000 0.00876 0.00862 -0.31864 D36 0.43710 -0.00051 0.00000 -0.00466 -0.00485 0.43225 D37 1.81611 0.00259 0.00000 0.05415 0.05391 1.87002 D38 -1.56393 -0.00149 0.00000 -0.03490 -0.03485 -1.59878 D39 -0.69012 0.00075 0.00000 0.01260 0.01229 -0.67783 D40 0.07424 -0.00016 0.00000 -0.00081 -0.00118 0.07306 D41 1.61729 0.00036 0.00000 0.00853 0.00879 1.62608 D42 2.63854 0.00071 0.00000 0.01264 0.01292 2.65147 D43 2.09866 0.00089 0.00000 0.01237 0.01280 2.11146 D44 -2.49214 -0.00002 0.00000 0.00310 0.00317 -2.48896 D45 -1.47088 0.00033 0.00000 0.00721 0.00731 -1.46358 D46 -2.01077 0.00051 0.00000 0.00694 0.00718 -2.00358 D47 2.06548 -0.00021 0.00000 -0.00300 -0.00289 2.06259 D48 3.08673 0.00014 0.00000 0.00112 0.00125 3.08798 D49 2.54685 0.00032 0.00000 0.00085 0.00112 2.54797 D50 2.52142 0.00002 0.00000 -0.00178 -0.00160 2.51982 D51 -2.74051 0.00036 0.00000 0.00233 0.00254 -2.73797 D52 3.00279 0.00054 0.00000 0.00206 0.00241 3.00521 D53 -2.42968 -0.00011 0.00000 0.00009 0.00008 -2.42959 D54 2.42067 0.00025 0.00000 0.00219 0.00219 2.42285 D55 3.13105 -0.00014 0.00000 -0.00140 -0.00142 3.12963 D56 -1.73933 -0.00014 0.00000 0.00395 0.00398 -1.73535 D57 3.11101 0.00023 0.00000 0.00604 0.00608 3.11709 D58 -2.46179 -0.00016 0.00000 0.00246 0.00247 -2.45932 D59 -3.11310 -0.00018 0.00000 -0.00402 -0.00400 -3.11710 D60 1.73724 0.00018 0.00000 -0.00192 -0.00190 1.73534 D61 2.44763 -0.00021 0.00000 -0.00551 -0.00551 2.44212 D62 0.92282 -0.00034 0.00000 -0.01082 -0.01074 0.91209 D63 -2.63406 -0.00069 0.00000 -0.01302 -0.01316 -2.64722 D64 -1.59426 -0.00062 0.00000 -0.01355 -0.01372 -1.60798 D65 -2.07624 -0.00117 0.00000 -0.01848 -0.01891 -2.09515 D66 1.46270 -0.00011 0.00000 -0.00389 -0.00391 1.45879 D67 2.50249 -0.00005 0.00000 -0.00442 -0.00446 2.49803 D68 2.02052 -0.00059 0.00000 -0.00935 -0.00966 2.01086 D69 -3.08666 0.00006 0.00000 0.00296 0.00283 -3.08383 D70 -2.04687 0.00013 0.00000 0.00243 0.00228 -2.04459 D71 -2.52884 -0.00042 0.00000 -0.00250 -0.00292 -2.53176 D72 2.73045 -0.00007 0.00000 0.00404 0.00383 2.73428 D73 -2.51294 -0.00001 0.00000 0.00351 0.00328 -2.50966 D74 -2.99491 -0.00055 0.00000 -0.00142 -0.00192 -2.99683 D75 2.00169 0.00060 0.00000 0.01682 0.01631 2.01800 D76 -2.55341 -0.00058 0.00000 -0.00786 -0.00807 -2.56148 D77 -3.01506 -0.00078 0.00000 -0.00911 -0.00932 -3.02439 D78 -2.07713 -0.00146 0.00000 -0.02526 -0.02562 -2.10275 D79 -3.09234 -0.00005 0.00000 0.00174 0.00157 -3.09076 D80 2.72919 -0.00026 0.00000 0.00050 0.00032 2.72951 D81 -2.61606 -0.00094 0.00000 -0.01566 -0.01598 -2.63204 D82 -2.09189 0.00049 0.00000 0.00976 0.00958 -2.08231 D83 -2.55355 0.00029 0.00000 0.00851 0.00832 -2.54523 D84 -1.61562 -0.00039 0.00000 -0.00764 -0.00797 -1.62359 D85 2.02088 0.00040 0.00000 0.01062 0.01035 2.03123 D86 0.98284 -0.00094 0.00000 -0.02671 -0.02635 0.95649 D87 -0.46670 0.00078 0.00000 0.00774 0.00802 -0.45867 D88 -0.09179 0.00034 0.00000 0.00192 0.00256 -0.08923 D89 -1.49481 0.00390 0.00000 0.07282 0.07264 -1.42216 D90 1.44246 0.00026 0.00000 0.01425 0.01450 1.45696 D91 1.28731 0.00135 0.00000 0.02613 0.02605 1.31336 D92 1.66222 0.00091 0.00000 0.02032 0.02058 1.68280 D93 0.25920 0.00446 0.00000 0.09121 0.09067 0.34987 D94 -3.08672 0.00082 0.00000 0.03265 0.03253 -3.05419 D95 -2.09138 -0.00257 0.00000 -0.06243 -0.06233 -2.15371 D96 -1.71647 -0.00301 0.00000 -0.06825 -0.06780 -1.78426 D97 -3.11949 0.00054 0.00000 0.00265 0.00229 -3.11720 D98 -0.18222 -0.00310 0.00000 -0.05591 -0.05585 -0.23807 D99 0.45981 -0.00043 0.00000 -0.00258 -0.00259 0.45723 D100 2.09962 0.00238 0.00000 0.05709 0.05711 2.15673 D101 -1.27449 -0.00168 0.00000 -0.03069 -0.03046 -1.30494 D102 0.08894 0.00003 0.00000 0.00325 0.00278 0.09172 D103 1.72875 0.00285 0.00000 0.06292 0.06248 1.79123 D104 -1.64536 -0.00121 0.00000 -0.02486 -0.02509 -1.67045 D105 1.47148 -0.00333 0.00000 -0.06368 -0.06337 1.40811 D106 3.11129 -0.00052 0.00000 -0.00401 -0.00368 3.10761 D107 -0.26282 -0.00458 0.00000 -0.09180 -0.09125 -0.35406 D108 -1.46739 0.00025 0.00000 -0.00572 -0.00586 -1.47326 D109 0.17241 0.00307 0.00000 0.05395 0.05384 0.22625 D110 3.08149 -0.00099 0.00000 -0.03384 -0.03373 3.04776 Item Value Threshold Converged? Maximum Force 0.007137 0.000450 NO RMS Force 0.001511 0.000300 NO Maximum Displacement 0.103302 0.001800 NO RMS Displacement 0.012903 0.001200 NO Predicted change in Energy=-8.610066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566319 -2.952719 0.571431 2 6 0 0.539149 -2.128480 0.588255 3 1 0 -0.450384 -4.019091 0.569894 4 1 0 -1.529128 -2.580317 0.865115 5 6 0 1.778837 -2.577748 0.187944 6 1 0 0.392141 -1.072014 0.722411 7 1 0 2.626029 -1.919599 0.185529 8 1 0 1.992284 -3.627977 0.161373 9 6 0 -0.881218 -2.905526 -1.526490 10 6 0 0.374413 -3.362225 -1.858500 11 1 0 -1.116586 -1.861057 -1.610436 12 1 0 -1.713210 -3.579476 -1.470081 13 6 0 1.468100 -2.528516 -1.912027 14 1 0 0.555732 -4.420747 -1.842527 15 1 0 2.440250 -2.919287 -2.143639 16 1 0 1.345441 -1.466672 -2.016520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379025 0.000000 3 H 1.072657 2.133992 0.000000 4 H 1.073282 2.135082 1.822337 0.000000 5 C 2.405706 1.378012 2.681936 3.376566 0.000000 6 H 2.116244 1.075049 3.068937 2.446756 2.115612 7 H 3.377476 2.135624 3.744319 4.261891 1.072801 8 H 2.677792 2.131272 2.507287 3.740746 1.072029 9 C 2.121948 2.663342 2.412565 2.499064 3.181606 10 C 2.637658 2.745154 2.647425 3.413638 2.603025 11 H 2.501013 2.765360 3.139232 2.610724 3.483000 12 H 2.424037 3.378647 2.439157 2.546634 3.993356 13 C 3.238267 2.697107 3.473086 4.086389 2.123408 14 H 3.039951 3.341177 2.644498 3.881385 3.002572 15 H 4.051195 3.420937 4.114437 4.992340 2.447529 16 H 3.544101 2.805877 4.053315 4.219854 2.506388 6 7 8 9 10 6 H 0.000000 7 H 2.448857 0.000000 8 H 3.067274 1.822299 0.000000 9 C 3.168717 4.025400 3.409960 0.000000 10 C 3.450577 3.365857 2.601540 1.376741 0.000000 11 H 2.888083 4.151637 3.990788 1.073946 2.130286 12 H 3.940417 4.932061 4.049034 1.072194 2.134535 13 C 3.196772 2.472109 2.404697 2.410409 1.376257 14 H 4.221337 3.828169 2.589938 2.112013 1.074058 15 H 3.977615 2.541440 2.452753 3.378345 2.131942 16 H 2.926821 2.587289 3.135739 2.696005 2.135646 11 12 13 14 15 11 H 0.000000 12 H 1.824451 0.000000 13 C 2.686459 3.379432 0.000000 14 H 3.066354 2.448377 2.101852 0.000000 15 H 3.749032 4.259197 1.073043 2.428262 0.000000 16 H 2.526267 3.757377 1.074000 3.062755 1.823419 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437193 -0.681388 -0.253191 2 6 0 1.235288 0.552414 0.328768 3 1 0 1.256122 -0.825518 -1.300585 4 1 0 2.052599 -1.417458 0.227860 5 6 0 0.426073 1.501509 -0.257155 6 1 0 1.549569 0.699809 1.346232 7 1 0 0.260479 2.449312 0.217344 8 1 0 0.194448 1.445899 -1.302384 9 6 0 -0.444318 -1.513603 0.266423 10 6 0 -1.194778 -0.533482 -0.343157 11 1 0 -0.311341 -1.508774 1.332094 12 1 0 -0.234401 -2.436797 -0.236816 13 6 0 -1.458339 0.673135 0.264045 14 1 0 -1.377751 -0.609991 -1.398746 15 1 0 -2.020392 1.429836 -0.248714 16 1 0 -1.376044 0.782170 1.329322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5524352 4.0440943 2.5008786 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 232.1579906140 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) = -231.608301423 A.U. after 14 cycles Convg = 0.6218D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001669365 0.008813296 -0.017581986 2 6 0.005507466 -0.001149693 0.026345317 3 1 0.000036639 0.000682305 0.007085970 4 1 0.000361238 -0.001078786 0.003725715 5 6 -0.003442991 0.008991061 -0.015337107 6 1 0.000046658 -0.000068288 0.000543381 7 1 0.001532860 -0.000897804 0.005091146 8 1 0.002564002 0.000710884 0.007489950 9 6 0.004135117 -0.006212374 0.017130013 10 6 -0.005219048 -0.000066240 -0.031989315 11 1 -0.001168045 -0.001636827 -0.003080441 12 1 -0.001783402 0.000267023 -0.006592465 13 6 0.001190185 -0.006030712 0.018308012 14 1 -0.001307628 -0.001587310 -0.002832710 15 1 -0.000631378 0.000718067 -0.005386443 16 1 -0.000152307 -0.001454602 -0.002919039 ------------------------------------------------------------------- Cartesian Forces: Max 0.031989315 RMS 0.008523731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004836198 RMS 0.001097131 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 --- -0.02669 0.00319 0.00429 0.00566 0.00792 Eigenvalues --- 0.00829 0.00922 0.00990 0.01086 0.01127 Eigenvalues --- 0.01175 0.01196 0.01215 0.01261 0.01336 Eigenvalues --- 0.01484 0.01758 0.01976 0.02279 0.02623 Eigenvalues --- 0.03275 0.03642 0.03842 0.04755 0.05737 Eigenvalues --- 0.05791 0.06428 0.07158 0.17206 0.22372 Eigenvalues --- 0.22708 0.25929 0.26278 0.26507 0.27499 Eigenvalues --- 0.28777 0.31486 0.31597 0.32032 0.32801 Eigenvalues --- 0.33518 0.39098 Eigenvectors required to have negative eigenvalues: R4 R21 R17 R24 R6 1 0.29804 -0.29340 0.18401 -0.16911 0.16855 R25 R23 D97 D98 R27 1 -0.16419 -0.16308 0.15187 0.14890 -0.14727 RFO step: Lambda0=1.815865954D-09 Lambda=-1.14717047D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.624 Iteration 1 RMS(Cart)= 0.01288369 RMS(Int)= 0.00047571 Iteration 2 RMS(Cart)= 0.00024110 RMS(Int)= 0.00038693 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00038693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60598 -0.00057 0.00000 0.00526 0.00568 2.61166 R2 2.02703 0.00010 0.00000 0.00063 0.00061 2.02764 R3 2.02821 -0.00007 0.00000 0.00152 0.00162 2.02982 R4 4.00990 -0.00123 0.00000 -0.05592 -0.05602 3.95388 R5 4.98445 0.00146 0.00000 0.02873 0.02849 5.01294 R6 4.72623 -0.00171 0.00000 -0.05662 -0.05672 4.66951 R7 4.58077 0.00165 0.00000 0.03101 0.03064 4.61141 R8 2.60406 -0.00029 0.00000 0.00555 0.00570 2.60977 R9 2.03155 -0.00001 0.00000 0.00019 0.00019 2.03174 R10 5.03299 0.00172 0.00000 0.02512 0.02496 5.05794 R11 5.18759 0.00484 0.00000 0.10247 0.10248 5.29007 R12 5.22577 0.00141 0.00000 0.02367 0.02384 5.24961 R13 5.09679 0.00073 0.00000 0.00107 0.00090 5.09769 R14 5.30234 0.00051 0.00000 -0.00244 -0.00215 5.30019 R15 4.55909 -0.00056 0.00000 -0.01663 -0.01690 4.54218 R16 5.00291 0.00230 0.00000 0.06343 0.06404 5.06695 R17 4.72255 0.00032 0.00000 -0.01081 -0.01100 4.71155 R18 2.02730 -0.00011 0.00000 0.00166 0.00179 2.02909 R19 2.02584 0.00008 0.00000 0.00098 0.00093 2.02677 R20 4.91900 0.00226 0.00000 0.04984 0.04973 4.96873 R21 4.01266 -0.00132 0.00000 -0.05682 -0.05690 3.95576 R22 5.67404 0.00316 0.00000 0.10005 0.09962 5.77366 R23 4.62516 0.00074 0.00000 0.00997 0.00965 4.63480 R24 4.73639 -0.00166 0.00000 -0.05664 -0.05665 4.67974 R25 4.67161 0.00100 0.00000 0.00814 0.00796 4.67956 R26 4.91620 0.00307 0.00000 0.08471 0.08521 5.00141 R27 4.54422 -0.00055 0.00000 -0.01453 -0.01490 4.52932 R28 2.60166 -0.00054 0.00000 0.00597 0.00635 2.60801 R29 2.02946 0.00003 0.00000 0.00021 0.00021 2.02967 R30 2.02615 -0.00019 0.00000 0.00204 0.00235 2.02850 R31 2.60075 -0.00083 0.00000 0.00589 0.00681 2.60756 R32 2.02968 -0.00018 0.00000 0.00118 0.00150 2.03118 R33 2.02776 -0.00007 0.00000 0.00166 0.00188 2.02964 R34 2.02957 0.00003 0.00000 0.00006 0.00011 2.02968 A1 2.10316 -0.00015 0.00000 -0.00961 -0.01087 2.09229 A2 2.10412 -0.00024 0.00000 -0.00511 -0.00624 2.09788 A3 2.14610 0.00126 0.00000 0.02993 0.02976 2.17586 A4 2.02895 -0.00049 0.00000 -0.01005 -0.01095 2.01799 A5 2.04481 0.00047 0.00000 0.02443 0.02451 2.06931 A6 1.36217 0.00042 0.00000 0.01998 0.02026 1.38243 A7 2.24707 0.00048 0.00000 0.01870 0.01852 2.26559 A8 1.46047 0.00078 0.00000 0.01956 0.01959 1.48005 A9 1.46634 0.00076 0.00000 0.02056 0.02071 1.48705 A10 0.85336 -0.00018 0.00000 0.00094 0.00069 0.85405 A11 0.86680 -0.00049 0.00000 -0.00597 -0.00628 0.86052 A12 0.75836 -0.00010 0.00000 0.00096 0.00066 0.75902 A13 2.12087 -0.00058 0.00000 -0.00896 -0.01006 2.11081 A14 2.07062 0.00009 0.00000 0.00011 0.00018 2.07080 A15 1.74786 -0.00151 0.00000 -0.02863 -0.02884 1.71903 A16 1.93907 -0.00160 0.00000 -0.03244 -0.03264 1.90643 A17 2.07106 0.00009 0.00000 -0.00018 -0.00016 2.07091 A18 1.72540 -0.00122 0.00000 -0.02174 -0.02186 1.70354 A19 1.91686 -0.00133 0.00000 -0.02512 -0.02528 1.89158 A20 1.88901 0.00052 0.00000 0.01251 0.01248 1.90149 A21 2.14680 0.00005 0.00000 0.00379 0.00365 2.15045 A22 1.49303 0.00063 0.00000 0.01445 0.01443 1.50746 A23 1.88445 0.00054 0.00000 0.01245 0.01246 1.89691 A24 1.49408 0.00058 0.00000 0.01245 0.01248 1.50655 A25 0.93270 -0.00063 0.00000 -0.00328 -0.00353 0.92917 A26 1.02973 -0.00055 0.00000 -0.00319 -0.00342 1.02631 A27 0.79382 -0.00065 0.00000 -0.01061 -0.01073 0.78309 A28 0.78954 -0.00059 0.00000 -0.00832 -0.00850 0.78104 A29 1.02804 -0.00057 0.00000 -0.00326 -0.00350 1.02454 A30 0.94116 -0.00049 0.00000 -0.00278 -0.00301 0.93814 A31 2.10723 -0.00019 0.00000 -0.00500 -0.00621 2.10102 A32 2.10101 -0.00019 0.00000 -0.00918 -0.01036 2.09065 A33 1.60090 0.00098 0.00000 0.01866 0.01871 1.61961 A34 2.17165 0.00088 0.00000 0.02115 0.02102 2.19267 A35 2.03054 -0.00048 0.00000 -0.01026 -0.01126 2.01929 A36 2.22583 0.00075 0.00000 0.02717 0.02704 2.25288 A37 2.34162 0.00032 0.00000 0.01493 0.01500 2.35662 A38 1.44049 0.00107 0.00000 0.02869 0.02893 1.46942 A39 1.43298 0.00118 0.00000 0.03077 0.03085 1.46382 A40 1.00394 0.00077 0.00000 0.02769 0.02808 1.03203 A41 1.35500 0.00045 0.00000 0.02107 0.02130 1.37630 A42 2.03411 0.00052 0.00000 0.02589 0.02592 2.06003 A43 0.86953 -0.00055 0.00000 -0.00655 -0.00681 0.86271 A44 0.86167 -0.00030 0.00000 -0.00125 -0.00151 0.86016 A45 0.77537 -0.00081 0.00000 -0.01605 -0.01632 0.75905 A46 0.90233 -0.00072 0.00000 -0.01325 -0.01337 0.88896 A47 1.16677 -0.00056 0.00000 -0.01021 -0.01038 1.15639 A48 0.75352 -0.00003 0.00000 0.00262 0.00242 0.75594 A49 0.86251 -0.00030 0.00000 -0.00304 -0.00331 0.85921 A50 0.85054 -0.00040 0.00000 -0.00179 -0.00198 0.84856 A51 2.15969 0.00116 0.00000 0.04105 0.04110 2.20079 A52 0.75945 -0.00011 0.00000 0.00023 0.00004 0.75949 A53 2.16031 -0.00029 0.00000 -0.00200 -0.00211 2.15820 A54 1.37222 0.00147 0.00000 0.04175 0.04211 1.41433 A55 2.10646 0.00126 0.00000 0.03506 0.03515 2.14161 A56 1.46201 -0.00020 0.00000 -0.00189 -0.00184 1.46017 A57 1.40024 0.00138 0.00000 0.03952 0.03970 1.43994 A58 2.09862 -0.00025 0.00000 -0.00739 -0.00811 2.09050 A59 2.10817 -0.00015 0.00000 -0.00718 -0.00924 2.09894 A60 2.03238 -0.00043 0.00000 -0.00976 -0.01043 2.02195 A61 0.95375 -0.00072 0.00000 -0.00859 -0.00871 0.94504 A62 1.07286 -0.00083 0.00000 -0.01401 -0.01414 1.05873 A63 1.79795 -0.00180 0.00000 -0.04212 -0.04209 1.75587 A64 1.77166 0.00081 0.00000 0.03164 0.03150 1.80316 A65 0.81296 -0.00075 0.00000 -0.01554 -0.01558 0.79738 A66 0.81835 -0.00079 0.00000 -0.01728 -0.01726 0.80109 A67 2.00373 0.00036 0.00000 0.02539 0.02527 2.02900 A68 1.07211 -0.00083 0.00000 -0.01414 -0.01425 1.05786 A69 0.99587 -0.00088 0.00000 -0.01701 -0.01711 0.97876 A70 2.01924 -0.00209 0.00000 -0.05199 -0.05203 1.96720 A71 1.36375 0.00093 0.00000 0.03466 0.03473 1.39848 A72 1.77472 -0.00142 0.00000 -0.03344 -0.03341 1.74131 A73 1.99746 -0.00178 0.00000 -0.04439 -0.04443 1.95303 A74 1.35185 0.00085 0.00000 0.03554 0.03558 1.38742 A75 2.13318 -0.00044 0.00000 -0.01090 -0.01273 2.12044 A76 2.06838 0.00000 0.00000 -0.00085 -0.00055 2.06784 A77 2.05267 -0.00010 0.00000 0.00059 0.00105 2.05372 A78 0.84761 -0.00028 0.00000 -0.00054 -0.00076 0.84685 A79 0.85474 -0.00014 0.00000 -0.00019 -0.00045 0.85430 A80 2.17262 0.00088 0.00000 0.03346 0.03346 2.20608 A81 0.76544 -0.00018 0.00000 -0.00166 -0.00187 0.76357 A82 2.08110 0.00164 0.00000 0.04270 0.04276 2.12385 A83 1.41870 0.00093 0.00000 0.02935 0.02952 1.44822 A84 1.46311 -0.00009 0.00000 0.00064 0.00070 1.46381 A85 1.39196 0.00107 0.00000 0.03247 0.03277 1.42473 A86 2.16618 -0.00022 0.00000 -0.00144 -0.00153 2.16465 A87 2.10337 -0.00019 0.00000 -0.00660 -0.00862 2.09474 A88 2.10825 -0.00016 0.00000 -0.00863 -0.00939 2.09886 A89 2.02920 -0.00048 0.00000 -0.00850 -0.00913 2.02007 D1 0.36125 0.00339 0.00000 0.08955 0.08905 0.45031 D2 -3.00012 0.00130 0.00000 0.04210 0.04177 -2.95834 D3 1.24008 0.00164 0.00000 0.04683 0.04644 1.28652 D4 1.59489 0.00150 0.00000 0.04609 0.04583 1.64072 D5 -3.11686 0.00025 0.00000 0.00166 0.00155 -3.11532 D6 -0.19505 -0.00185 0.00000 -0.04579 -0.04573 -0.24078 D7 -2.23804 -0.00150 0.00000 -0.04106 -0.04107 -2.27910 D8 -1.88322 -0.00164 0.00000 -0.04180 -0.04168 -1.92491 D9 -1.30521 0.00210 0.00000 0.04961 0.04952 -1.25568 D10 1.61661 0.00001 0.00000 0.00216 0.00224 1.61885 D11 -0.42638 0.00036 0.00000 0.00689 0.00691 -0.41947 D12 -0.07157 0.00021 0.00000 0.00615 0.00630 -0.06527 D13 2.54573 0.00054 0.00000 0.00894 0.00917 2.55490 D14 3.01595 0.00055 0.00000 0.00732 0.00757 3.02352 D15 2.08295 0.00118 0.00000 0.02649 0.02682 2.10978 D16 -2.06791 0.00070 0.00000 0.02357 0.02364 -2.04426 D17 2.06704 -0.00003 0.00000 -0.00174 -0.00147 2.06557 D18 2.53726 -0.00003 0.00000 -0.00336 -0.00306 2.53420 D19 1.60426 0.00060 0.00000 0.01581 0.01619 1.62045 D20 -2.54660 0.00012 0.00000 0.01289 0.01301 -2.53359 D21 3.08741 0.00015 0.00000 0.00218 0.00228 3.08970 D22 -2.72555 0.00015 0.00000 0.00056 0.00069 -2.72487 D23 2.62463 0.00078 0.00000 0.01973 0.01994 2.64457 D24 -1.52622 0.00030 0.00000 0.01681 0.01676 -1.50947 D25 3.11782 -0.00021 0.00000 0.00068 0.00078 3.11860 D26 -0.35099 -0.00333 0.00000 -0.08865 -0.08814 -0.43913 D27 0.56996 -0.00161 0.00000 -0.03757 -0.03742 0.53253 D28 1.32085 -0.00227 0.00000 -0.05253 -0.05251 1.26834 D29 0.19606 0.00188 0.00000 0.04811 0.04802 0.24408 D30 3.01044 -0.00124 0.00000 -0.04123 -0.04090 2.96954 D31 -2.35180 0.00049 0.00000 0.00985 0.00982 -2.34198 D32 -1.60091 -0.00017 0.00000 -0.00510 -0.00526 -1.60617 D33 2.22922 0.00172 0.00000 0.04837 0.04825 2.27747 D34 -1.23958 -0.00140 0.00000 -0.04096 -0.04068 -1.28026 D35 -0.31864 0.00032 0.00000 0.01012 0.01005 -0.30860 D36 0.43225 -0.00034 0.00000 -0.00483 -0.00504 0.42721 D37 1.87002 0.00191 0.00000 0.05085 0.05060 1.92062 D38 -1.59878 -0.00121 0.00000 -0.03849 -0.03832 -1.63710 D39 -0.67783 0.00051 0.00000 0.01259 0.01240 -0.66544 D40 0.07306 -0.00015 0.00000 -0.00236 -0.00269 0.07037 D41 1.62608 0.00037 0.00000 0.01129 0.01154 1.63762 D42 2.65147 0.00056 0.00000 0.01400 0.01422 2.66569 D43 2.11146 0.00072 0.00000 0.01356 0.01398 2.12544 D44 -2.48896 0.00007 0.00000 0.00528 0.00537 -2.48360 D45 -1.46358 0.00026 0.00000 0.00799 0.00805 -1.45553 D46 -2.00358 0.00043 0.00000 0.00755 0.00781 -1.99577 D47 2.06259 -0.00012 0.00000 -0.00102 -0.00091 2.06168 D48 3.08798 0.00007 0.00000 0.00169 0.00177 3.08975 D49 2.54797 0.00024 0.00000 0.00125 0.00153 2.54951 D50 2.51982 -0.00001 0.00000 0.00013 0.00031 2.52014 D51 -2.73797 0.00018 0.00000 0.00284 0.00299 -2.73499 D52 3.00521 0.00035 0.00000 0.00240 0.00275 3.00796 D53 -2.42959 -0.00003 0.00000 0.00084 0.00085 -2.42874 D54 2.42285 0.00011 0.00000 0.00117 0.00117 2.42402 D55 3.12963 -0.00009 0.00000 0.00019 0.00018 3.12981 D56 -1.73535 0.00007 0.00000 0.00641 0.00647 -1.72888 D57 3.11709 0.00021 0.00000 0.00674 0.00679 3.12388 D58 -2.45932 0.00001 0.00000 0.00576 0.00579 -2.45352 D59 -3.11710 -0.00014 0.00000 -0.00454 -0.00454 -3.12165 D60 1.73534 0.00000 0.00000 -0.00421 -0.00423 1.73112 D61 2.44212 -0.00020 0.00000 -0.00519 -0.00522 2.43690 D62 0.91209 -0.00027 0.00000 -0.00853 -0.00850 0.90359 D63 -2.64722 -0.00053 0.00000 -0.01407 -0.01417 -2.66139 D64 -1.60798 -0.00057 0.00000 -0.01606 -0.01622 -1.62421 D65 -2.09515 -0.00094 0.00000 -0.01966 -0.02010 -2.11525 D66 1.45879 -0.00009 0.00000 -0.00485 -0.00485 1.45394 D67 2.49803 -0.00013 0.00000 -0.00685 -0.00690 2.49113 D68 2.01086 -0.00050 0.00000 -0.01044 -0.01078 2.00008 D69 -3.08383 0.00005 0.00000 0.00159 0.00150 -3.08233 D70 -2.04459 0.00001 0.00000 -0.00040 -0.00056 -2.04515 D71 -2.53176 -0.00036 0.00000 -0.00400 -0.00444 -2.53620 D72 2.73428 0.00002 0.00000 0.00286 0.00269 2.73698 D73 -2.50966 -0.00002 0.00000 0.00087 0.00064 -2.50902 D74 -2.99683 -0.00039 0.00000 -0.00273 -0.00324 -3.00007 D75 2.01800 0.00040 0.00000 0.01280 0.01230 2.03030 D76 -2.56148 -0.00042 0.00000 -0.00647 -0.00665 -2.56813 D77 -3.02439 -0.00052 0.00000 -0.00710 -0.00726 -3.03165 D78 -2.10275 -0.00115 0.00000 -0.02510 -0.02542 -2.12817 D79 -3.09076 -0.00002 0.00000 0.00110 0.00091 -3.08986 D80 2.72951 -0.00012 0.00000 0.00047 0.00030 2.72981 D81 -2.63204 -0.00075 0.00000 -0.01752 -0.01786 -2.64990 D82 -2.08231 0.00034 0.00000 0.00848 0.00828 -2.07404 D83 -2.54523 0.00024 0.00000 0.00785 0.00767 -2.53755 D84 -1.62359 -0.00040 0.00000 -0.01014 -0.01049 -1.63408 D85 2.03123 0.00026 0.00000 0.00748 0.00722 2.03845 D86 0.95649 -0.00073 0.00000 -0.02480 -0.02444 0.93205 D87 -0.45867 0.00054 0.00000 0.00901 0.00937 -0.44931 D88 -0.08923 0.00032 0.00000 0.00451 0.00512 -0.08411 D89 -1.42216 0.00286 0.00000 0.07338 0.07326 -1.34891 D90 1.45696 0.00042 0.00000 0.02389 0.02421 1.48117 D91 1.31336 0.00100 0.00000 0.02618 0.02609 1.33945 D92 1.68280 0.00078 0.00000 0.02168 0.02184 1.70465 D93 0.34987 0.00332 0.00000 0.09055 0.08998 0.43985 D94 -3.05419 0.00087 0.00000 0.04106 0.04094 -3.01325 D95 -2.15371 -0.00205 0.00000 -0.06295 -0.06275 -2.21646 D96 -1.78426 -0.00228 0.00000 -0.06744 -0.06700 -1.85126 D97 -3.11720 0.00026 0.00000 0.00143 0.00113 -3.11606 D98 -0.23807 -0.00218 0.00000 -0.04806 -0.04791 -0.28598 D99 0.45723 -0.00026 0.00000 -0.00409 -0.00421 0.45301 D100 2.15673 0.00194 0.00000 0.05907 0.05899 2.21572 D101 -1.30494 -0.00121 0.00000 -0.02960 -0.02934 -1.33428 D102 0.09172 -0.00003 0.00000 0.00018 -0.00028 0.09145 D103 1.79123 0.00217 0.00000 0.06334 0.06292 1.85416 D104 -1.67045 -0.00097 0.00000 -0.02532 -0.02541 -1.69585 D105 1.40811 -0.00245 0.00000 -0.06478 -0.06455 1.34356 D106 3.10761 -0.00025 0.00000 -0.00162 -0.00135 3.10627 D107 -0.35406 -0.00339 0.00000 -0.09028 -0.08968 -0.44374 D108 -1.47326 -0.00004 0.00000 -0.01552 -0.01568 -1.48894 D109 0.22625 0.00216 0.00000 0.04763 0.04752 0.27377 D110 3.04776 -0.00098 0.00000 -0.04103 -0.04081 3.00695 Item Value Threshold Converged? Maximum Force 0.004836 0.000450 NO RMS Force 0.001097 0.000300 NO Maximum Displacement 0.112950 0.001800 NO RMS Displacement 0.012925 0.001200 NO Predicted change in Energy=-6.050115D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566077 -2.939303 0.555669 2 6 0 0.544552 -2.118430 0.607411 3 1 0 -0.445011 -4.004986 0.586444 4 1 0 -1.524944 -2.571465 0.870374 5 6 0 1.778570 -2.565498 0.177792 6 1 0 0.398953 -1.062453 0.747624 7 1 0 2.631143 -1.913231 0.202340 8 1 0 1.996184 -3.615699 0.183081 9 6 0 -0.879796 -2.918146 -1.512872 10 6 0 0.367883 -3.372447 -1.889144 11 1 0 -1.117704 -1.874829 -1.604990 12 1 0 -1.717289 -3.589389 -1.495410 13 6 0 1.467718 -2.539160 -1.892131 14 1 0 0.544825 -4.432554 -1.902298 15 1 0 2.433907 -2.925562 -2.158080 16 1 0 1.342618 -1.478299 -2.004079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382030 0.000000 3 H 1.072979 2.130439 0.000000 4 H 1.074137 2.134761 1.817100 0.000000 5 C 2.404140 1.381030 2.680193 3.375339 0.000000 6 H 2.119126 1.075149 3.065413 2.448176 2.118301 7 H 3.376371 2.135428 3.739746 4.260587 1.073749 8 H 2.676100 2.128170 2.504731 3.736460 1.072523 9 C 2.092302 2.676549 2.403619 2.493244 3.170112 10 C 2.652736 2.799385 2.681313 3.440829 2.629339 11 H 2.471001 2.777976 3.129292 2.603569 3.470408 12 H 2.440252 3.420746 2.474980 2.582654 4.008614 13 C 3.207516 2.697584 3.456951 4.072899 2.093299 14 H 3.083100 3.413768 2.712273 3.928779 3.055290 15 H 4.045310 3.445151 4.121376 4.996941 2.452633 16 H 3.511404 2.804738 4.036158 4.204807 2.476411 6 7 8 9 10 6 H 0.000000 7 H 2.450272 0.000000 8 H 3.064134 1.817124 0.000000 9 C 3.191964 4.034662 3.410879 0.000000 10 C 3.505650 3.409687 2.646630 1.380099 0.000000 11 H 2.914617 4.161943 3.990504 1.074056 2.128514 12 H 3.986864 4.959912 4.075279 1.073437 2.133080 13 C 3.207994 2.476319 2.396814 2.407964 1.379860 14 H 4.289632 3.889629 2.668801 2.115332 1.074854 15 H 4.006910 2.575908 2.479703 3.375941 2.130842 16 H 2.938588 2.591862 3.127186 2.693244 2.133333 11 12 13 14 15 11 H 0.000000 12 H 1.819678 0.000000 13 C 2.684808 3.377075 0.000000 14 H 3.065021 2.448192 2.106366 0.000000 15 H 3.744849 4.255846 1.074038 2.430038 0.000000 16 H 2.523825 3.752129 1.074061 3.061773 1.819120 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259038 -0.949084 -0.254236 2 6 0 1.344985 0.308842 0.311662 3 1 0 1.068089 -1.050510 -1.305205 4 1 0 1.744551 -1.785848 0.212533 5 6 0 0.701293 1.389461 -0.258573 6 1 0 1.703413 0.396357 1.321522 7 1 0 0.756793 2.358641 0.200280 8 1 0 0.477723 1.383651 -1.307519 9 6 0 -0.717509 -1.396434 0.266216 10 6 0 -1.312150 -0.300235 -0.324904 11 1 0 -0.577621 -1.417971 1.330905 12 1 0 -0.737450 -2.351891 -0.222631 13 6 0 -1.275912 0.945889 0.266598 14 1 0 -1.551071 -0.349083 -1.371728 15 1 0 -1.718346 1.789367 -0.229742 16 1 0 -1.164552 1.036658 1.331007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5697906 4.0258341 2.4893765 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 231.9384016359 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) = -231.614290419 A.U. after 14 cycles Convg = 0.5897D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001365098 0.005858071 -0.012045113 2 6 0.003283766 -0.001174413 0.015648910 3 1 -0.000295997 0.000533321 0.005027679 4 1 0.000250190 -0.000806594 0.002249570 5 6 -0.001974883 0.005987051 -0.010655502 6 1 0.000040351 -0.000042149 0.000496677 7 1 0.000925435 -0.000651026 0.003169325 8 1 0.002110729 0.000647818 0.005331610 9 6 0.002551025 -0.004831167 0.011964996 10 6 -0.002890147 0.001130584 -0.019388856 11 1 -0.000985718 -0.001290651 -0.001987016 12 1 -0.001208531 0.000577911 -0.004180431 13 6 0.001202090 -0.004850459 0.012566772 14 1 -0.001297984 -0.000938662 -0.002824930 15 1 -0.000445793 0.000944511 -0.003531239 16 1 0.000100565 -0.001094145 -0.001842452 ------------------------------------------------------------------- Cartesian Forces: Max 0.019388856 RMS 0.005522545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002841069 RMS 0.000719888 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 --- -0.02656 0.00319 0.00440 0.00589 0.00786 Eigenvalues --- 0.00826 0.00920 0.00995 0.01085 0.01121 Eigenvalues --- 0.01167 0.01186 0.01209 0.01257 0.01363 Eigenvalues --- 0.01488 0.01743 0.01969 0.02259 0.02616 Eigenvalues --- 0.03248 0.03610 0.03812 0.04746 0.05677 Eigenvalues --- 0.05711 0.06360 0.07005 0.17096 0.22302 Eigenvalues --- 0.22655 0.25899 0.26231 0.26364 0.27283 Eigenvalues --- 0.28692 0.31401 0.31499 0.31890 0.32669 Eigenvalues --- 0.33427 0.39096 Eigenvectors required to have negative eigenvalues: R4 R21 R17 R6 R24 1 0.30050 -0.29573 0.18481 0.16891 -0.16883 R25 R23 D97 R27 R7 1 -0.16509 -0.16414 0.14955 -0.14861 0.14737 RFO step: Lambda0=4.587779602D-09 Lambda=-6.49670699D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.707 Iteration 1 RMS(Cart)= 0.01305583 RMS(Int)= 0.00045414 Iteration 2 RMS(Cart)= 0.00023591 RMS(Int)= 0.00036259 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00036259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61166 -0.00006 0.00000 0.00616 0.00651 2.61817 R2 2.02764 0.00006 0.00000 0.00103 0.00109 2.02873 R3 2.02982 0.00001 0.00000 0.00150 0.00156 2.03139 R4 3.95388 -0.00104 0.00000 -0.06029 -0.06036 3.89352 R5 5.01294 0.00091 0.00000 0.02368 0.02339 5.03633 R6 4.66951 -0.00124 0.00000 -0.06198 -0.06199 4.60752 R7 4.61141 0.00089 0.00000 0.02196 0.02161 4.63302 R8 2.60977 0.00018 0.00000 0.00657 0.00668 2.61645 R9 2.03174 0.00002 0.00000 0.00039 0.00039 2.03213 R10 5.05794 0.00095 0.00000 0.01153 0.01139 5.06933 R11 5.29007 0.00284 0.00000 0.08424 0.08424 5.37431 R12 5.24961 0.00084 0.00000 0.01142 0.01156 5.26118 R13 5.09769 0.00037 0.00000 -0.00961 -0.00977 5.08793 R14 5.30019 0.00025 0.00000 -0.01413 -0.01387 5.28632 R15 4.54218 -0.00036 0.00000 -0.01481 -0.01506 4.52712 R16 5.06695 0.00173 0.00000 0.07019 0.07065 5.13759 R17 4.71155 0.00000 0.00000 -0.02035 -0.02043 4.69112 R18 2.02909 -0.00002 0.00000 0.00169 0.00178 2.03087 R19 2.02677 0.00006 0.00000 0.00142 0.00148 2.02826 R20 4.96873 0.00138 0.00000 0.04311 0.04300 5.01173 R21 3.95576 -0.00108 0.00000 -0.06108 -0.06110 3.89467 R22 5.77366 0.00212 0.00000 0.10736 0.10671 5.88037 R23 4.63480 0.00034 0.00000 0.00587 0.00553 4.64034 R24 4.67974 -0.00123 0.00000 -0.06397 -0.06388 4.61586 R25 4.67956 0.00048 0.00000 -0.00296 -0.00302 4.67654 R26 5.00141 0.00223 0.00000 0.09188 0.09227 5.09368 R27 4.52932 -0.00034 0.00000 -0.01163 -0.01195 4.51737 R28 2.60801 -0.00005 0.00000 0.00750 0.00787 2.61587 R29 2.02967 -0.00002 0.00000 0.00040 0.00042 2.03009 R30 2.02850 -0.00012 0.00000 0.00218 0.00249 2.03099 R31 2.60756 -0.00033 0.00000 0.00739 0.00830 2.61586 R32 2.03118 -0.00022 0.00000 0.00135 0.00184 2.03302 R33 2.02964 -0.00005 0.00000 0.00172 0.00198 2.03161 R34 2.02968 -0.00001 0.00000 0.00027 0.00032 2.03000 A1 2.09229 -0.00022 0.00000 -0.00985 -0.01101 2.08128 A2 2.09788 -0.00014 0.00000 -0.00635 -0.00717 2.09070 A3 2.17586 0.00076 0.00000 0.02565 0.02543 2.20130 A4 2.01799 -0.00039 0.00000 -0.01319 -0.01409 2.00391 A5 2.06931 0.00043 0.00000 0.02827 0.02834 2.09766 A6 1.38243 0.00041 0.00000 0.02220 0.02249 1.40492 A7 2.26559 0.00036 0.00000 0.01595 0.01579 2.28138 A8 1.48005 0.00051 0.00000 0.01482 0.01485 1.49490 A9 1.48705 0.00047 0.00000 0.01808 0.01823 1.50528 A10 0.85405 -0.00009 0.00000 0.00178 0.00156 0.85561 A11 0.86052 -0.00023 0.00000 -0.00465 -0.00495 0.85557 A12 0.75902 -0.00008 0.00000 0.00093 0.00066 0.75968 A13 2.11081 -0.00031 0.00000 -0.00662 -0.00751 2.10330 A14 2.07080 0.00000 0.00000 -0.00146 -0.00139 2.06940 A15 1.71903 -0.00086 0.00000 -0.02314 -0.02333 1.69570 A16 1.90643 -0.00095 0.00000 -0.02571 -0.02589 1.88054 A17 2.07091 0.00001 0.00000 -0.00171 -0.00169 2.06922 A18 1.70354 -0.00066 0.00000 -0.01655 -0.01666 1.68688 A19 1.89158 -0.00076 0.00000 -0.01879 -0.01892 1.87266 A20 1.90149 0.00031 0.00000 0.00960 0.00957 1.91106 A21 2.15045 0.00001 0.00000 0.00091 0.00074 2.15119 A22 1.50746 0.00038 0.00000 0.01045 0.01042 1.51787 A23 1.89691 0.00034 0.00000 0.01004 0.01005 1.90697 A24 1.50655 0.00037 0.00000 0.00908 0.00909 1.51564 A25 0.92917 -0.00026 0.00000 -0.00020 -0.00045 0.92872 A26 1.02631 -0.00024 0.00000 0.00071 0.00049 1.02681 A27 0.78309 -0.00037 0.00000 -0.00802 -0.00815 0.77494 A28 0.78104 -0.00036 0.00000 -0.00638 -0.00655 0.77450 A29 1.02454 -0.00024 0.00000 0.00096 0.00075 1.02529 A30 0.93814 -0.00021 0.00000 0.00187 0.00167 0.93981 A31 2.10102 -0.00010 0.00000 -0.00664 -0.00747 2.09355 A32 2.09065 -0.00023 0.00000 -0.00947 -0.01061 2.08003 A33 1.61961 0.00050 0.00000 0.01412 0.01415 1.63377 A34 2.19267 0.00051 0.00000 0.01750 0.01730 2.20997 A35 2.01929 -0.00039 0.00000 -0.01354 -0.01456 2.00473 A36 2.25288 0.00053 0.00000 0.02365 0.02354 2.27642 A37 2.35662 0.00024 0.00000 0.01230 0.01242 2.36904 A38 1.46942 0.00068 0.00000 0.02595 0.02617 1.49559 A39 1.46382 0.00079 0.00000 0.02519 0.02527 1.48909 A40 1.03203 0.00069 0.00000 0.03585 0.03623 1.06825 A41 1.37630 0.00043 0.00000 0.02404 0.02430 1.40060 A42 2.06003 0.00047 0.00000 0.03058 0.03063 2.09066 A43 0.86271 -0.00029 0.00000 -0.00534 -0.00561 0.85710 A44 0.86016 -0.00019 0.00000 -0.00055 -0.00081 0.85935 A45 0.75905 -0.00056 0.00000 -0.01808 -0.01837 0.74068 A46 0.88896 -0.00043 0.00000 -0.01347 -0.01358 0.87538 A47 1.15639 -0.00041 0.00000 -0.01127 -0.01145 1.14494 A48 0.75594 -0.00003 0.00000 0.00261 0.00242 0.75836 A49 0.85921 -0.00015 0.00000 -0.00145 -0.00167 0.85753 A50 0.84856 -0.00015 0.00000 0.00021 0.00007 0.84863 A51 2.20079 0.00088 0.00000 0.04067 0.04075 2.24154 A52 0.75949 -0.00006 0.00000 0.00027 0.00007 0.75956 A53 2.15820 -0.00013 0.00000 -0.00364 -0.00377 2.15444 A54 1.41433 0.00102 0.00000 0.03931 0.03966 1.45399 A55 2.14161 0.00086 0.00000 0.03558 0.03564 2.17725 A56 1.46017 -0.00008 0.00000 -0.00473 -0.00468 1.45548 A57 1.43994 0.00090 0.00000 0.03757 0.03770 1.47764 A58 2.09050 -0.00029 0.00000 -0.00789 -0.00850 2.08201 A59 2.09894 -0.00008 0.00000 -0.00854 -0.01048 2.08845 A60 2.02195 -0.00036 0.00000 -0.01320 -0.01379 2.00816 A61 0.94504 -0.00030 0.00000 -0.00623 -0.00633 0.93872 A62 1.05873 -0.00040 0.00000 -0.01149 -0.01162 1.04711 A63 1.75587 -0.00104 0.00000 -0.03836 -0.03830 1.71757 A64 1.80316 0.00064 0.00000 0.03819 0.03801 1.84117 A65 0.79738 -0.00044 0.00000 -0.01372 -0.01375 0.78362 A66 0.80109 -0.00044 0.00000 -0.01519 -0.01520 0.78590 A67 2.02900 0.00041 0.00000 0.03505 0.03493 2.06393 A68 1.05786 -0.00041 0.00000 -0.01143 -0.01153 1.04634 A69 0.97876 -0.00045 0.00000 -0.01377 -0.01386 0.96490 A70 1.96720 -0.00128 0.00000 -0.04850 -0.04851 1.91869 A71 1.39848 0.00073 0.00000 0.04157 0.04168 1.44016 A72 1.74131 -0.00080 0.00000 -0.03068 -0.03062 1.71069 A73 1.95303 -0.00108 0.00000 -0.04173 -0.04176 1.91127 A74 1.38742 0.00069 0.00000 0.04405 0.04409 1.43151 A75 2.12044 -0.00021 0.00000 -0.01035 -0.01210 2.10834 A76 2.06784 -0.00007 0.00000 -0.00190 -0.00139 2.06644 A77 2.05372 -0.00009 0.00000 0.00236 0.00301 2.05673 A78 0.84685 -0.00007 0.00000 0.00125 0.00109 0.84794 A79 0.85430 -0.00003 0.00000 0.00110 0.00086 0.85516 A80 2.20608 0.00072 0.00000 0.03541 0.03542 2.24150 A81 0.76357 -0.00011 0.00000 -0.00161 -0.00184 0.76174 A82 2.12385 0.00111 0.00000 0.04272 0.04277 2.16662 A83 1.44822 0.00062 0.00000 0.02992 0.03001 1.47822 A84 1.46381 -0.00002 0.00000 -0.00343 -0.00334 1.46047 A85 1.42473 0.00077 0.00000 0.03243 0.03274 1.45747 A86 2.16465 -0.00011 0.00000 -0.00441 -0.00451 2.16014 A87 2.09474 -0.00009 0.00000 -0.00729 -0.00931 2.08543 A88 2.09886 -0.00027 0.00000 -0.01027 -0.01090 2.08795 A89 2.02007 -0.00038 0.00000 -0.01169 -0.01222 2.00786 D1 0.45031 0.00221 0.00000 0.08383 0.08343 0.53374 D2 -2.95834 0.00092 0.00000 0.04184 0.04155 -2.91679 D3 1.28652 0.00109 0.00000 0.04611 0.04576 1.33228 D4 1.64072 0.00104 0.00000 0.04660 0.04631 1.68703 D5 -3.11532 0.00012 0.00000 0.00173 0.00174 -3.11358 D6 -0.24078 -0.00118 0.00000 -0.04026 -0.04015 -0.28093 D7 -2.27910 -0.00100 0.00000 -0.03599 -0.03594 -2.31504 D8 -1.92491 -0.00106 0.00000 -0.03550 -0.03539 -1.96029 D9 -1.25568 0.00130 0.00000 0.04333 0.04329 -1.21239 D10 1.61885 0.00000 0.00000 0.00134 0.00141 1.62026 D11 -0.41947 0.00018 0.00000 0.00561 0.00562 -0.41385 D12 -0.06527 0.00012 0.00000 0.00610 0.00616 -0.05911 D13 2.55490 0.00034 0.00000 0.00587 0.00602 2.56092 D14 3.02352 0.00031 0.00000 0.00352 0.00364 3.02717 D15 2.10978 0.00082 0.00000 0.02497 0.02524 2.13501 D16 -2.04426 0.00054 0.00000 0.02643 0.02653 -2.01773 D17 2.06557 0.00005 0.00000 0.00009 0.00033 2.06590 D18 2.53420 0.00002 0.00000 -0.00226 -0.00205 2.53215 D19 1.62045 0.00053 0.00000 0.01919 0.01954 1.63999 D20 -2.53359 0.00025 0.00000 0.02065 0.02084 -2.51275 D21 3.08970 0.00009 0.00000 0.00286 0.00295 3.09264 D22 -2.72487 0.00006 0.00000 0.00051 0.00057 -2.72430 D23 2.64457 0.00057 0.00000 0.02196 0.02216 2.66673 D24 -1.50947 0.00029 0.00000 0.02342 0.02345 -1.48601 D25 3.11860 -0.00010 0.00000 0.00002 -0.00001 3.11859 D26 -0.43913 -0.00219 0.00000 -0.08448 -0.08403 -0.52317 D27 0.53253 -0.00095 0.00000 -0.02904 -0.02888 0.50366 D28 1.26834 -0.00142 0.00000 -0.04649 -0.04653 1.22182 D29 0.24408 0.00120 0.00000 0.04198 0.04183 0.28590 D30 2.96954 -0.00089 0.00000 -0.04252 -0.04220 2.92734 D31 -2.34198 0.00034 0.00000 0.01292 0.01296 -2.32903 D32 -1.60617 -0.00013 0.00000 -0.00453 -0.00469 -1.61087 D33 2.27747 0.00112 0.00000 0.04171 0.04153 2.31899 D34 -1.28026 -0.00097 0.00000 -0.04279 -0.04250 -1.32276 D35 -0.30860 0.00027 0.00000 0.01265 0.01266 -0.29594 D36 0.42721 -0.00020 0.00000 -0.00480 -0.00499 0.42222 D37 1.92062 0.00122 0.00000 0.04291 0.04267 1.96329 D38 -1.63710 -0.00087 0.00000 -0.04159 -0.04136 -1.67846 D39 -0.66544 0.00036 0.00000 0.01385 0.01380 -0.65164 D40 0.07037 -0.00011 0.00000 -0.00360 -0.00385 0.06652 D41 1.63762 0.00033 0.00000 0.01408 0.01429 1.65191 D42 2.66569 0.00039 0.00000 0.01509 0.01521 2.68089 D43 2.12544 0.00055 0.00000 0.01413 0.01451 2.13995 D44 -2.48360 0.00012 0.00000 0.00758 0.00768 -2.47591 D45 -1.45553 0.00019 0.00000 0.00860 0.00860 -1.44693 D46 -1.99577 0.00034 0.00000 0.00763 0.00790 -1.98787 D47 2.06168 -0.00004 0.00000 0.00160 0.00171 2.06340 D48 3.08975 0.00003 0.00000 0.00262 0.00263 3.09238 D49 2.54951 0.00018 0.00000 0.00166 0.00193 2.55144 D50 2.52014 0.00001 0.00000 0.00256 0.00273 2.52287 D51 -2.73499 0.00007 0.00000 0.00358 0.00365 -2.73134 D52 3.00796 0.00023 0.00000 0.00261 0.00295 3.01091 D53 -2.42874 0.00003 0.00000 0.00200 0.00204 -2.42670 D54 2.42402 0.00002 0.00000 0.00002 0.00001 2.42403 D55 3.12981 -0.00003 0.00000 0.00221 0.00220 3.13201 D56 -1.72888 0.00017 0.00000 0.00958 0.00967 -1.71921 D57 3.12388 0.00017 0.00000 0.00760 0.00764 3.13152 D58 -2.45352 0.00012 0.00000 0.00979 0.00984 -2.44369 D59 -3.12165 -0.00011 0.00000 -0.00564 -0.00566 -3.12731 D60 1.73112 -0.00011 0.00000 -0.00762 -0.00769 1.72343 D61 2.43690 -0.00016 0.00000 -0.00543 -0.00550 2.43140 D62 0.90359 -0.00017 0.00000 -0.00497 -0.00500 0.89858 D63 -2.66139 -0.00037 0.00000 -0.01523 -0.01525 -2.67664 D64 -1.62421 -0.00047 0.00000 -0.01869 -0.01882 -1.64303 D65 -2.11525 -0.00070 0.00000 -0.02006 -0.02049 -2.13574 D66 1.45394 -0.00007 0.00000 -0.00589 -0.00584 1.44810 D67 2.49113 -0.00017 0.00000 -0.00935 -0.00942 2.48171 D68 2.00008 -0.00040 0.00000 -0.01073 -0.01108 1.98900 D69 -3.08233 0.00003 0.00000 -0.00080 -0.00083 -3.08316 D70 -2.04515 -0.00008 0.00000 -0.00426 -0.00441 -2.04956 D71 -2.53620 -0.00031 0.00000 -0.00564 -0.00607 -2.54227 D72 2.73698 0.00004 0.00000 0.00068 0.00059 2.73757 D73 -2.50902 -0.00006 0.00000 -0.00278 -0.00299 -2.51201 D74 -3.00007 -0.00029 0.00000 -0.00416 -0.00465 -3.00472 D75 2.03030 0.00016 0.00000 0.00716 0.00670 2.03700 D76 -2.56813 -0.00025 0.00000 -0.00295 -0.00308 -2.57121 D77 -3.03165 -0.00027 0.00000 -0.00258 -0.00264 -3.03429 D78 -2.12817 -0.00080 0.00000 -0.02253 -0.02276 -2.15094 D79 -3.08986 -0.00001 0.00000 -0.00011 -0.00032 -3.09017 D80 2.72981 -0.00003 0.00000 0.00026 0.00013 2.72994 D81 -2.64990 -0.00056 0.00000 -0.01969 -0.02000 -2.66989 D82 -2.07404 0.00018 0.00000 0.00638 0.00617 -2.06787 D83 -2.53755 0.00016 0.00000 0.00676 0.00661 -2.53094 D84 -1.63408 -0.00037 0.00000 -0.01320 -0.01351 -1.64759 D85 2.03845 0.00011 0.00000 0.00304 0.00283 2.04128 D86 0.93205 -0.00045 0.00000 -0.02094 -0.02061 0.91144 D87 -0.44931 0.00039 0.00000 0.01136 0.01177 -0.43754 D88 -0.08411 0.00029 0.00000 0.00771 0.00827 -0.07584 D89 -1.34891 0.00191 0.00000 0.07343 0.07341 -1.27550 D90 1.48117 0.00051 0.00000 0.03751 0.03789 1.51906 D91 1.33945 0.00068 0.00000 0.02449 0.02439 1.36384 D92 1.70465 0.00058 0.00000 0.02084 0.02090 1.72554 D93 0.43985 0.00220 0.00000 0.08656 0.08603 0.52588 D94 -3.01325 0.00080 0.00000 0.05064 0.05051 -2.96275 D95 -2.21646 -0.00142 0.00000 -0.06003 -0.05979 -2.27626 D96 -1.85126 -0.00151 0.00000 -0.06367 -0.06329 -1.91455 D97 -3.11606 0.00011 0.00000 0.00204 0.00185 -3.11421 D98 -0.28598 -0.00130 0.00000 -0.03388 -0.03368 -0.31966 D99 0.45301 -0.00019 0.00000 -0.00752 -0.00777 0.44525 D100 2.21572 0.00137 0.00000 0.05841 0.05827 2.27399 D101 -1.33428 -0.00078 0.00000 -0.02628 -0.02604 -1.36032 D102 0.09145 -0.00009 0.00000 -0.00440 -0.00486 0.08659 D103 1.85416 0.00147 0.00000 0.06153 0.06118 1.91533 D104 -1.69585 -0.00068 0.00000 -0.02316 -0.02313 -1.71898 D105 1.34356 -0.00165 0.00000 -0.06625 -0.06618 1.27738 D106 3.10627 -0.00008 0.00000 -0.00032 -0.00015 3.10612 D107 -0.44374 -0.00223 0.00000 -0.08501 -0.08445 -0.52819 D108 -1.48894 -0.00026 0.00000 -0.02990 -0.03011 -1.51905 D109 0.27377 0.00131 0.00000 0.03602 0.03592 0.30969 D110 3.00695 -0.00084 0.00000 -0.04866 -0.04838 2.95857 Item Value Threshold Converged? Maximum Force 0.002841 0.000450 NO RMS Force 0.000720 0.000300 NO Maximum Displacement 0.126151 0.001800 NO RMS Displacement 0.013086 0.001200 NO Predicted change in Energy=-3.583432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566965 -2.927651 0.539998 2 6 0 0.549058 -2.110700 0.621393 3 1 0 -0.443865 -3.992036 0.606719 4 1 0 -1.521707 -2.562190 0.872348 5 6 0 1.779488 -2.554194 0.167103 6 1 0 0.404094 -1.054848 0.764749 7 1 0 2.634849 -1.905337 0.215083 8 1 0 2.005529 -3.602629 0.208104 9 6 0 -0.878216 -2.930889 -1.496716 10 6 0 0.361960 -3.380092 -1.916668 11 1 0 -1.120837 -1.889016 -1.595246 12 1 0 -1.720397 -3.598286 -1.516846 13 6 0 1.469206 -2.550620 -1.870372 14 1 0 0.530960 -4.441270 -1.969054 15 1 0 2.428623 -2.931446 -2.170862 16 1 0 1.343749 -1.490244 -1.988001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385475 0.000000 3 H 1.073555 2.127331 0.000000 4 H 1.074965 2.134218 1.810183 0.000000 5 C 2.405070 1.384566 2.684017 3.375695 0.000000 6 H 2.121523 1.075356 3.061222 2.447931 2.120596 7 H 3.376731 2.134897 3.739809 4.259156 1.074691 8 H 2.680201 2.125551 2.511984 3.736994 1.073308 9 C 2.060362 2.682575 2.395649 2.482435 3.158097 10 C 2.665111 2.843961 2.718697 3.463492 2.652092 11 H 2.438197 2.784094 3.119236 2.588992 3.458354 12 H 2.451686 3.454766 2.508805 2.611747 4.021816 13 C 3.177740 2.692415 3.445795 4.058104 2.060969 14 H 3.129189 3.484580 2.790466 3.977178 3.111758 15 H 4.040090 3.464546 4.134126 5.000258 2.455560 16 H 3.479619 2.797398 4.023319 4.188257 2.442607 6 7 8 9 10 6 H 0.000000 7 H 2.449844 0.000000 8 H 3.060333 1.810218 0.000000 9 C 3.205943 4.040252 3.416670 0.000000 10 C 3.549441 3.447504 2.695460 1.384261 0.000000 11 H 2.931012 4.169260 3.995335 1.074277 2.127276 12 H 4.023458 4.983354 4.105850 1.074753 2.131590 13 C 3.211801 2.474719 2.390488 2.407200 1.384254 14 H 4.354036 3.953196 2.760016 2.118994 1.075828 15 H 4.029659 2.605410 2.507783 3.374856 2.130022 16 H 2.941115 2.587048 3.118173 2.693315 2.130850 11 12 13 14 15 11 H 0.000000 12 H 1.813070 0.000000 13 C 2.687328 3.375819 0.000000 14 H 3.063032 2.446165 2.112960 0.000000 15 H 3.743882 4.252855 1.075083 2.433397 0.000000 16 H 2.527342 3.748975 1.074231 3.060970 1.813133 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.112968 -1.098863 -0.254531 2 6 0 1.393192 0.141474 0.295543 3 1 0 0.931135 -1.175710 -1.309781 4 1 0 1.512046 -1.987307 0.200390 5 6 0 0.860024 1.292866 -0.258580 6 1 0 1.777115 0.184071 1.299126 7 1 0 1.066081 2.248419 0.187984 8 1 0 0.657891 1.321367 -1.312298 9 6 0 -0.871400 -1.296166 0.263590 10 6 0 -1.372411 -0.138083 -0.305629 11 1 0 -0.726900 -1.339066 1.327239 12 1 0 -1.054566 -2.243650 -0.209506 13 6 0 -1.123488 1.097796 0.266036 14 1 0 -1.668878 -0.162916 -1.339503 15 1 0 -1.495117 1.986325 -0.211679 16 1 0 -0.992117 1.174320 1.329454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5852085 4.0193744 2.4806173 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 231.8071778727 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) = -231.617818053 A.U. after 14 cycles Convg = 0.3659D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000715433 0.002752909 -0.006413193 2 6 0.001401416 -0.000713181 0.006997163 3 1 -0.000414447 0.000366046 0.002849000 4 1 0.000125692 -0.000314343 0.000935384 5 6 -0.000840728 0.002651942 -0.005671953 6 1 0.000009262 -0.000008113 0.000327616 7 1 0.000345199 -0.000167930 0.001379710 8 1 0.001448724 0.000534661 0.003068222 9 6 0.001198660 -0.003095856 0.006372820 10 6 -0.001068012 0.001576925 -0.008689352 11 1 -0.000663580 -0.000895878 -0.000989766 12 1 -0.000645124 0.000613575 -0.001894842 13 6 0.000847753 -0.003396708 0.006601128 14 1 -0.001024820 -0.000076337 -0.002247075 15 1 -0.000231263 0.000906006 -0.001718731 16 1 0.000226701 -0.000733719 -0.000906131 ------------------------------------------------------------------- Cartesian Forces: Max 0.008689352 RMS 0.002770679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001320704 RMS 0.000377953 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 --- -0.02642 0.00318 0.00449 0.00608 0.00775 Eigenvalues --- 0.00822 0.00918 0.00993 0.01080 0.01110 Eigenvalues --- 0.01157 0.01177 0.01202 0.01252 0.01393 Eigenvalues --- 0.01500 0.01727 0.01962 0.02236 0.02616 Eigenvalues --- 0.03220 0.03578 0.03779 0.04726 0.05608 Eigenvalues --- 0.05626 0.06287 0.06837 0.16974 0.22217 Eigenvalues --- 0.22595 0.25862 0.26134 0.26227 0.27071 Eigenvalues --- 0.28592 0.31288 0.31388 0.31732 0.32515 Eigenvalues --- 0.33323 0.39093 Eigenvectors required to have negative eigenvalues: R4 R21 R17 R6 R24 1 -0.30299 0.29786 -0.18546 -0.16931 0.16828 R25 R23 R27 R7 D97 1 0.16582 0.16520 0.15026 -0.14837 -0.14686 RFO step: Lambda0=3.658919132D-08 Lambda=-2.42986553D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.928 Iteration 1 RMS(Cart)= 0.01367321 RMS(Int)= 0.00040589 Iteration 2 RMS(Cart)= 0.00023297 RMS(Int)= 0.00030376 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00030376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61817 0.00014 0.00000 0.00571 0.00598 2.62414 R2 2.02873 -0.00002 0.00000 0.00124 0.00140 2.03013 R3 2.03139 0.00005 0.00000 0.00121 0.00120 2.03259 R4 3.89352 -0.00064 0.00000 -0.05808 -0.05806 3.83546 R5 5.03633 0.00041 0.00000 0.01890 0.01860 5.05493 R6 4.60752 -0.00072 0.00000 -0.06483 -0.06476 4.54277 R7 4.63302 0.00030 0.00000 0.01110 0.01083 4.64384 R8 2.61645 0.00033 0.00000 0.00653 0.00661 2.62306 R9 2.03213 0.00003 0.00000 0.00058 0.00058 2.03271 R10 5.06933 0.00038 0.00000 -0.00299 -0.00306 5.06628 R11 5.37431 0.00121 0.00000 0.05979 0.05977 5.43408 R12 5.26118 0.00036 0.00000 -0.00529 -0.00518 5.25599 R13 5.08793 0.00014 0.00000 -0.01974 -0.01987 5.06806 R14 5.28632 0.00006 0.00000 -0.02846 -0.02827 5.25804 R15 4.52712 -0.00017 0.00000 -0.00841 -0.00860 4.51852 R16 5.13759 0.00106 0.00000 0.07725 0.07744 5.21503 R17 4.69112 -0.00013 0.00000 -0.03050 -0.03041 4.66071 R18 2.03087 0.00005 0.00000 0.00137 0.00134 2.03221 R19 2.02826 0.00000 0.00000 0.00167 0.00188 2.03014 R20 5.01173 0.00063 0.00000 0.03607 0.03601 5.04774 R21 3.89467 -0.00065 0.00000 -0.05907 -0.05897 3.83569 R22 5.88037 0.00102 0.00000 0.11682 0.11585 5.99622 R23 4.64034 0.00007 0.00000 0.00268 0.00237 4.64270 R24 4.61586 -0.00073 0.00000 -0.06957 -0.06941 4.54645 R25 4.67654 0.00014 0.00000 -0.01730 -0.01715 4.65939 R26 5.09368 0.00132 0.00000 0.10110 0.10130 5.19498 R27 4.51737 -0.00014 0.00000 -0.00343 -0.00367 4.51370 R28 2.61587 0.00008 0.00000 0.00755 0.00788 2.62375 R29 2.03009 -0.00009 0.00000 0.00044 0.00046 2.03055 R30 2.03099 -0.00010 0.00000 0.00183 0.00208 2.03307 R31 2.61586 -0.00016 0.00000 0.00759 0.00845 2.62431 R32 2.03302 -0.00037 0.00000 0.00119 0.00190 2.03492 R33 2.03161 -0.00007 0.00000 0.00140 0.00167 2.03328 R34 2.03000 -0.00007 0.00000 0.00038 0.00041 2.03041 A1 2.08128 -0.00014 0.00000 -0.00747 -0.00835 2.07293 A2 2.09070 -0.00007 0.00000 -0.00723 -0.00758 2.08312 A3 2.20130 0.00034 0.00000 0.01867 0.01846 2.21976 A4 2.00391 -0.00024 0.00000 -0.01430 -0.01500 1.98891 A5 2.09766 0.00029 0.00000 0.03122 0.03123 2.12889 A6 1.40492 0.00030 0.00000 0.02305 0.02329 1.42821 A7 2.28138 0.00018 0.00000 0.00904 0.00891 2.29029 A8 1.49490 0.00023 0.00000 0.00525 0.00525 1.50015 A9 1.50528 0.00020 0.00000 0.01269 0.01278 1.51806 A10 0.85561 -0.00005 0.00000 0.00255 0.00240 0.85801 A11 0.85557 -0.00006 0.00000 -0.00319 -0.00343 0.85214 A12 0.75968 -0.00007 0.00000 0.00109 0.00090 0.76058 A13 2.10330 -0.00012 0.00000 -0.00238 -0.00296 2.10034 A14 2.06940 -0.00003 0.00000 -0.00356 -0.00354 2.06586 A15 1.69570 -0.00038 0.00000 -0.01514 -0.01530 1.68039 A16 1.88054 -0.00043 0.00000 -0.01526 -0.01538 1.86516 A17 2.06922 -0.00002 0.00000 -0.00354 -0.00354 2.06568 A18 1.68688 -0.00026 0.00000 -0.00915 -0.00924 1.67763 A19 1.87266 -0.00032 0.00000 -0.00924 -0.00931 1.86335 A20 1.91106 0.00013 0.00000 0.00326 0.00324 1.91430 A21 2.15119 -0.00003 0.00000 -0.00546 -0.00560 2.14559 A22 1.51787 0.00017 0.00000 0.00270 0.00269 1.52056 A23 1.90697 0.00016 0.00000 0.00466 0.00467 1.91164 A24 1.51564 0.00019 0.00000 0.00248 0.00249 1.51813 A25 0.92872 -0.00006 0.00000 0.00312 0.00289 0.93161 A26 1.02681 -0.00007 0.00000 0.00559 0.00542 1.03223 A27 0.77494 -0.00018 0.00000 -0.00460 -0.00469 0.77025 A28 0.77450 -0.00020 0.00000 -0.00365 -0.00375 0.77074 A29 1.02529 -0.00006 0.00000 0.00626 0.00609 1.03138 A30 0.93981 -0.00004 0.00000 0.00831 0.00818 0.94799 A31 2.09355 -0.00004 0.00000 -0.00797 -0.00822 2.08533 A32 2.08003 -0.00014 0.00000 -0.00728 -0.00825 2.07179 A33 1.63377 0.00014 0.00000 0.00768 0.00765 1.64142 A34 2.20997 0.00019 0.00000 0.01152 0.01127 2.22123 A35 2.00473 -0.00026 0.00000 -0.01479 -0.01563 1.98910 A36 2.27642 0.00025 0.00000 0.01473 0.01463 2.29105 A37 2.36904 0.00010 0.00000 0.00591 0.00594 2.37499 A38 1.49559 0.00032 0.00000 0.01957 0.01970 1.51529 A39 1.48909 0.00038 0.00000 0.01297 0.01304 1.50213 A40 1.06825 0.00054 0.00000 0.04593 0.04625 1.11450 A41 1.40060 0.00031 0.00000 0.02613 0.02639 1.42699 A42 2.09066 0.00031 0.00000 0.03511 0.03511 2.12577 A43 0.85710 -0.00011 0.00000 -0.00411 -0.00435 0.85275 A44 0.85935 -0.00013 0.00000 0.00018 -0.00002 0.85933 A45 0.74068 -0.00035 0.00000 -0.02105 -0.02130 0.71938 A46 0.87538 -0.00021 0.00000 -0.01435 -0.01440 0.86098 A47 1.14494 -0.00030 0.00000 -0.01320 -0.01336 1.13157 A48 0.75836 -0.00004 0.00000 0.00244 0.00228 0.76064 A49 0.85753 -0.00005 0.00000 0.00038 0.00024 0.85777 A50 0.84863 -0.00001 0.00000 0.00214 0.00208 0.85071 A51 2.24154 0.00050 0.00000 0.03615 0.03622 2.27777 A52 0.75956 -0.00003 0.00000 0.00041 0.00023 0.75979 A53 2.15444 -0.00005 0.00000 -0.00805 -0.00822 2.14621 A54 1.45399 0.00054 0.00000 0.03244 0.03272 1.48671 A55 2.17725 0.00046 0.00000 0.03425 0.03425 2.21150 A56 1.45548 -0.00003 0.00000 -0.01083 -0.01081 1.44468 A57 1.47764 0.00043 0.00000 0.03222 0.03223 1.50987 A58 2.08201 -0.00023 0.00000 -0.00660 -0.00694 2.07506 A59 2.08845 0.00003 0.00000 -0.00802 -0.00958 2.07888 A60 2.00816 -0.00026 0.00000 -0.01528 -0.01557 1.99259 A61 0.93872 -0.00005 0.00000 -0.00385 -0.00390 0.93481 A62 1.04711 -0.00012 0.00000 -0.00864 -0.00875 1.03836 A63 1.71757 -0.00042 0.00000 -0.03194 -0.03189 1.68568 A64 1.84117 0.00040 0.00000 0.04642 0.04621 1.88738 A65 0.78362 -0.00019 0.00000 -0.01111 -0.01111 0.77252 A66 0.78590 -0.00017 0.00000 -0.01248 -0.01251 0.77339 A67 2.06393 0.00034 0.00000 0.04772 0.04761 2.11155 A68 1.04634 -0.00013 0.00000 -0.00825 -0.00830 1.03804 A69 0.96490 -0.00014 0.00000 -0.00944 -0.00948 0.95542 A70 1.91869 -0.00058 0.00000 -0.04204 -0.04202 1.87668 A71 1.44016 0.00047 0.00000 0.05052 0.05066 1.49082 A72 1.71069 -0.00031 0.00000 -0.02578 -0.02571 1.68498 A73 1.91127 -0.00048 0.00000 -0.03643 -0.03641 1.87485 A74 1.43151 0.00047 0.00000 0.05495 0.05499 1.48650 A75 2.10834 0.00001 0.00000 -0.00716 -0.00875 2.09959 A76 2.06644 -0.00010 0.00000 -0.00234 -0.00166 2.06478 A77 2.05673 -0.00008 0.00000 0.00450 0.00528 2.06201 A78 0.84794 0.00004 0.00000 0.00300 0.00296 0.85089 A79 0.85516 0.00002 0.00000 0.00238 0.00220 0.85736 A80 2.24150 0.00044 0.00000 0.03483 0.03484 2.27634 A81 0.76174 -0.00006 0.00000 -0.00125 -0.00146 0.76027 A82 2.16662 0.00060 0.00000 0.04110 0.04112 2.20774 A83 1.47822 0.00030 0.00000 0.02892 0.02885 1.50708 A84 1.46047 -0.00001 0.00000 -0.01163 -0.01155 1.44893 A85 1.45747 0.00043 0.00000 0.02945 0.02971 1.48718 A86 2.16014 -0.00006 0.00000 -0.01064 -0.01080 2.14934 A87 2.08543 0.00004 0.00000 -0.00638 -0.00819 2.07724 A88 2.08795 -0.00025 0.00000 -0.01019 -0.01052 2.07743 A89 2.00786 -0.00027 0.00000 -0.01407 -0.01434 1.99352 D1 0.53374 0.00113 0.00000 0.07211 0.07191 0.60565 D2 -2.91679 0.00051 0.00000 0.03698 0.03682 -2.87997 D3 1.33228 0.00058 0.00000 0.04297 0.04276 1.37504 D4 1.68703 0.00055 0.00000 0.04425 0.04404 1.73107 D5 -3.11358 0.00006 0.00000 0.00453 0.00462 -3.10896 D6 -0.28093 -0.00055 0.00000 -0.03061 -0.03047 -0.31140 D7 -2.31504 -0.00049 0.00000 -0.02462 -0.02453 -2.33957 D8 -1.96029 -0.00051 0.00000 -0.02334 -0.02325 -1.98354 D9 -1.21239 0.00059 0.00000 0.03260 0.03257 -1.17982 D10 1.62026 -0.00003 0.00000 -0.00253 -0.00252 1.61774 D11 -0.41385 0.00004 0.00000 0.00346 0.00342 -0.41044 D12 -0.05911 0.00001 0.00000 0.00474 0.00470 -0.05441 D13 2.56092 0.00014 0.00000 -0.00074 -0.00067 2.56026 D14 3.02717 0.00008 0.00000 -0.00441 -0.00442 3.02274 D15 2.13501 0.00044 0.00000 0.01984 0.01995 2.15497 D16 -2.01773 0.00032 0.00000 0.02752 0.02773 -1.99000 D17 2.06590 0.00010 0.00000 0.00222 0.00239 2.06829 D18 2.53215 0.00004 0.00000 -0.00144 -0.00137 2.53078 D19 1.63999 0.00040 0.00000 0.02280 0.02301 1.66300 D20 -2.51275 0.00028 0.00000 0.03048 0.03079 -2.48197 D21 3.09264 0.00006 0.00000 0.00408 0.00413 3.09678 D22 -2.72430 0.00000 0.00000 0.00041 0.00038 -2.72392 D23 2.66673 0.00036 0.00000 0.02466 0.02476 2.69149 D24 -1.48601 0.00024 0.00000 0.03234 0.03254 -1.45348 D25 3.11859 -0.00007 0.00000 -0.00473 -0.00485 3.11374 D26 -0.52317 -0.00113 0.00000 -0.07559 -0.07529 -0.59846 D27 0.50366 -0.00037 0.00000 -0.01496 -0.01482 0.48884 D28 1.22182 -0.00067 0.00000 -0.03645 -0.03652 1.18529 D29 0.28590 0.00055 0.00000 0.03040 0.03024 0.31614 D30 2.92734 -0.00051 0.00000 -0.04045 -0.04021 2.88713 D31 -2.32903 0.00025 0.00000 0.02017 0.02027 -2.30876 D32 -1.61087 -0.00005 0.00000 -0.00132 -0.00144 -1.61230 D33 2.31899 0.00052 0.00000 0.02682 0.02664 2.34563 D34 -1.32276 -0.00054 0.00000 -0.04404 -0.04381 -1.36657 D35 -0.29594 0.00022 0.00000 0.01659 0.01667 -0.27927 D36 0.42222 -0.00008 0.00000 -0.00490 -0.00503 0.41719 D37 1.96329 0.00056 0.00000 0.02696 0.02678 1.99007 D38 -1.67846 -0.00050 0.00000 -0.04389 -0.04366 -1.72212 D39 -0.65164 0.00027 0.00000 0.01673 0.01681 -0.63483 D40 0.06652 -0.00004 0.00000 -0.00476 -0.00489 0.06163 D41 1.65191 0.00023 0.00000 0.01645 0.01658 1.66849 D42 2.68089 0.00021 0.00000 0.01581 0.01579 2.69668 D43 2.13995 0.00034 0.00000 0.01298 0.01325 2.15321 D44 -2.47591 0.00012 0.00000 0.00910 0.00918 -2.46674 D45 -1.44693 0.00011 0.00000 0.00846 0.00838 -1.43855 D46 -1.98787 0.00024 0.00000 0.00563 0.00585 -1.98202 D47 2.06340 0.00002 0.00000 0.00474 0.00484 2.06824 D48 3.09238 0.00000 0.00000 0.00411 0.00405 3.09642 D49 2.55144 0.00013 0.00000 0.00128 0.00151 2.55295 D50 2.52287 0.00001 0.00000 0.00523 0.00537 2.52824 D51 -2.73134 0.00000 0.00000 0.00459 0.00458 -2.72676 D52 3.01091 0.00013 0.00000 0.00177 0.00205 3.01295 D53 -2.42670 0.00005 0.00000 0.00356 0.00363 -2.42307 D54 2.42403 -0.00003 0.00000 -0.00131 -0.00137 2.42266 D55 3.13201 0.00001 0.00000 0.00483 0.00482 3.13683 D56 -1.71921 0.00019 0.00000 0.01329 0.01341 -1.70580 D57 3.13152 0.00011 0.00000 0.00842 0.00841 3.13994 D58 -2.44369 0.00015 0.00000 0.01456 0.01461 -2.42908 D59 -3.12731 -0.00008 0.00000 -0.00776 -0.00777 -3.13508 D60 1.72343 -0.00016 0.00000 -0.01263 -0.01277 1.71065 D61 2.43140 -0.00011 0.00000 -0.00649 -0.00658 2.42482 D62 0.89858 -0.00007 0.00000 0.00053 0.00044 0.89903 D63 -2.67664 -0.00020 0.00000 -0.01670 -0.01662 -2.69326 D64 -1.64303 -0.00032 0.00000 -0.02115 -0.02124 -1.66427 D65 -2.13574 -0.00044 0.00000 -0.01813 -0.01848 -2.15422 D66 1.44810 -0.00004 0.00000 -0.00686 -0.00675 1.44136 D67 2.48171 -0.00016 0.00000 -0.01131 -0.01137 2.47034 D68 1.98900 -0.00028 0.00000 -0.00829 -0.00860 1.98040 D69 -3.08316 -0.00001 0.00000 -0.00529 -0.00524 -3.08840 D70 -2.04956 -0.00013 0.00000 -0.00974 -0.00986 -2.05941 D71 -2.54227 -0.00025 0.00000 -0.00672 -0.00709 -2.54936 D72 2.73757 0.00003 0.00000 -0.00342 -0.00341 2.73416 D73 -2.51201 -0.00009 0.00000 -0.00787 -0.00803 -2.52004 D74 -3.00472 -0.00021 0.00000 -0.00485 -0.00526 -3.00998 D75 2.03700 -0.00002 0.00000 -0.00051 -0.00083 2.03617 D76 -2.57121 -0.00008 0.00000 0.00481 0.00471 -2.56650 D77 -3.03429 -0.00004 0.00000 0.00671 0.00672 -3.02756 D78 -2.15094 -0.00041 0.00000 -0.01468 -0.01479 -2.16572 D79 -3.09017 -0.00002 0.00000 -0.00256 -0.00274 -3.09291 D80 2.72994 0.00001 0.00000 -0.00067 -0.00073 2.72921 D81 -2.66989 -0.00035 0.00000 -0.02206 -0.02224 -2.69213 D82 -2.06787 0.00004 0.00000 0.00276 0.00258 -2.06529 D83 -2.53094 0.00007 0.00000 0.00465 0.00459 -2.52635 D84 -1.64759 -0.00029 0.00000 -0.01674 -0.01692 -1.66451 D85 2.04128 0.00001 0.00000 -0.00312 -0.00327 2.03801 D86 0.91144 -0.00016 0.00000 -0.01387 -0.01362 0.89782 D87 -0.43754 0.00027 0.00000 0.01521 0.01564 -0.42190 D88 -0.07584 0.00023 0.00000 0.01179 0.01224 -0.06359 D89 -1.27550 0.00104 0.00000 0.07186 0.07204 -1.20346 D90 1.51906 0.00049 0.00000 0.05657 0.05695 1.57601 D91 1.36384 0.00037 0.00000 0.01954 0.01947 1.38331 D92 1.72554 0.00033 0.00000 0.01612 0.01607 1.74162 D93 0.52588 0.00115 0.00000 0.07619 0.07587 0.60175 D94 -2.96275 0.00059 0.00000 0.06090 0.06078 -2.90197 D95 -2.27626 -0.00074 0.00000 -0.05111 -0.05091 -2.32716 D96 -1.91455 -0.00077 0.00000 -0.05453 -0.05430 -1.96886 D97 -3.11421 0.00004 0.00000 0.00555 0.00549 -3.10872 D98 -0.31966 -0.00051 0.00000 -0.00975 -0.00960 -0.32926 D99 0.44525 -0.00017 0.00000 -0.01442 -0.01482 0.43043 D100 2.27399 0.00075 0.00000 0.05288 0.05275 2.32674 D101 -1.36032 -0.00040 0.00000 -0.02012 -0.01995 -1.38027 D102 0.08659 -0.00014 0.00000 -0.01202 -0.01247 0.07412 D103 1.91533 0.00078 0.00000 0.05529 0.05509 1.97043 D104 -1.71898 -0.00037 0.00000 -0.01771 -0.01760 -1.73658 D105 1.27738 -0.00092 0.00000 -0.06779 -0.06801 1.20936 D106 3.10612 0.00000 0.00000 -0.00049 -0.00045 3.10567 D107 -0.52819 -0.00115 0.00000 -0.07349 -0.07314 -0.60133 D108 -1.51905 -0.00036 0.00000 -0.05128 -0.05162 -1.57066 D109 0.30969 0.00056 0.00000 0.01603 0.01595 0.32564 D110 2.95857 -0.00059 0.00000 -0.05697 -0.05674 2.90182 Item Value Threshold Converged? Maximum Force 0.001321 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.143100 0.001800 NO RMS Displacement 0.013683 0.001200 NO Predicted change in Energy=-1.422674D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568799 -2.919398 0.526653 2 6 0 0.552274 -2.106360 0.629013 3 1 0 -0.448359 -3.981773 0.631391 4 1 0 -1.519789 -2.551792 0.869291 5 6 0 1.782010 -2.545118 0.157885 6 1 0 0.406308 -1.049919 0.769288 7 1 0 2.635709 -1.894166 0.220710 8 1 0 2.022482 -3.589122 0.237622 9 6 0 -0.876725 -2.943205 -1.479348 10 6 0 0.356745 -3.384100 -1.939678 11 1 0 -1.126531 -1.902907 -1.579185 12 1 0 -1.722380 -3.606227 -1.531602 13 6 0 1.473008 -2.563046 -1.848138 14 1 0 0.513265 -4.444300 -2.044779 15 1 0 2.425257 -2.937848 -2.180474 16 1 0 1.351054 -1.502170 -1.966918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388637 0.000000 3 H 1.074298 2.125664 0.000000 4 H 1.075601 2.132976 1.802611 0.000000 5 C 2.408813 1.388063 2.694946 3.377576 0.000000 6 H 2.122418 1.075664 3.056999 2.444478 2.121789 7 H 3.378398 2.133644 3.746764 4.256911 1.075401 8 H 2.691989 2.124448 2.532644 3.744696 1.074305 9 C 2.029637 2.680957 2.391096 2.466341 3.147678 10 C 2.674951 2.875591 2.759674 3.479140 2.671150 11 H 2.403929 2.781353 3.109381 2.563345 3.448110 12 H 2.457417 3.477342 2.538248 2.630050 4.032502 13 C 3.152078 2.681900 3.442746 4.042447 2.029762 14 H 3.179379 3.551992 2.881065 4.025755 3.173064 15 H 4.036490 3.477450 4.153798 5.001349 2.456813 16 H 3.451416 2.782437 4.017155 4.169835 2.405879 6 7 8 9 10 6 H 0.000000 7 H 2.446205 0.000000 8 H 3.056508 1.802557 0.000000 9 C 3.207346 4.040776 3.430830 0.000000 10 C 3.576220 3.475753 2.749063 1.388430 0.000000 11 H 2.931299 4.170630 4.007542 1.074519 2.126968 12 H 4.044764 4.999469 4.141792 1.075853 2.130405 13 C 3.205982 2.465645 2.388545 2.408687 1.388724 14 H 4.410469 4.017511 2.866778 2.122516 1.076834 15 H 4.042466 2.626642 2.536449 3.375603 2.129758 16 H 2.929829 2.567044 3.109048 2.697649 2.128627 11 12 13 14 15 11 H 0.000000 12 H 1.805158 0.000000 13 C 2.695501 3.376230 0.000000 14 H 3.060129 2.442095 2.121059 0.000000 15 H 3.748046 4.250960 1.075966 2.437935 0.000000 16 H 2.539558 3.750007 1.074448 3.060079 1.805738 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005307 -1.185110 -0.254937 2 6 0 1.412173 0.029270 0.281770 3 1 0 0.842353 -1.253439 -1.314603 4 1 0 1.346345 -2.100901 0.194439 5 6 0 0.953627 1.223146 -0.257781 6 1 0 1.807078 0.039150 1.282272 7 1 0 1.257123 2.155065 0.184832 8 1 0 0.781905 1.278482 -1.316827 9 6 0 -0.957842 -1.223740 0.258849 10 6 0 -1.406223 -0.027993 -0.286020 11 1 0 -0.807236 -1.286135 1.320930 12 1 0 -1.253578 -2.151153 -0.199307 13 6 0 -1.008120 1.184420 0.261814 14 1 0 -1.767331 -0.032831 -1.300489 15 1 0 -1.340995 2.098908 -0.197108 16 1 0 -0.859197 1.252890 1.323686 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5947000 4.0249775 2.4742405 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 231.7579690417 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) = -231.619207806 A.U. after 14 cycles Convg = 0.2219D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085016 -0.000115739 -0.001315853 2 6 0.000024781 0.000134932 0.001012046 3 1 -0.000245772 0.000191818 0.000668192 4 1 -0.000009132 0.000268303 0.000030696 5 6 -0.000104279 -0.000563033 -0.001135490 6 1 -0.000017660 0.000032421 0.000104408 7 1 -0.000056755 0.000432035 0.000072343 8 1 0.000537810 0.000345179 0.000801046 9 6 0.000091489 -0.001016349 0.001225166 10 6 0.000105220 0.001021491 -0.000848461 11 1 -0.000212984 -0.000463323 -0.000257830 12 1 -0.000165150 0.000315926 -0.000151141 13 6 0.000261933 -0.001517737 0.001206520 14 1 -0.000444400 0.000810487 -0.000909628 15 1 -0.000014188 0.000524355 -0.000215763 16 1 0.000164072 -0.000400766 -0.000286252 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517737 RMS 0.000598270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000575251 RMS 0.000113338 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 --- -0.02627 0.00318 0.00464 0.00625 0.00751 Eigenvalues --- 0.00819 0.00915 0.00979 0.01071 0.01097 Eigenvalues --- 0.01152 0.01169 0.01195 0.01248 0.01412 Eigenvalues --- 0.01518 0.01713 0.01956 0.02214 0.02620 Eigenvalues --- 0.03197 0.03550 0.03750 0.04691 0.05533 Eigenvalues --- 0.05552 0.06218 0.06678 0.16853 0.22125 Eigenvalues --- 0.22530 0.25801 0.25968 0.26146 0.26890 Eigenvalues --- 0.28492 0.31140 0.31286 0.31587 0.32349 Eigenvalues --- 0.33219 0.39091 Eigenvectors required to have negative eigenvalues: R4 R21 R17 R6 R24 1 -0.30524 0.29951 -0.18586 -0.16970 0.16732 R23 R25 R27 R7 R15 1 0.16617 0.16611 0.15233 -0.14925 -0.14763 RFO step: Lambda0=6.149044047D-08 Lambda=-2.05624612D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00594002 RMS(Int)= 0.00006553 Iteration 2 RMS(Cart)= 0.00004068 RMS(Int)= 0.00004002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62414 0.00010 0.00000 0.00146 0.00150 2.62564 R2 2.03013 -0.00011 0.00000 0.00034 0.00039 2.03052 R3 2.03259 0.00012 0.00000 0.00038 0.00037 2.03296 R4 3.83546 -0.00015 0.00000 -0.01496 -0.01494 3.82051 R5 5.05493 0.00000 0.00000 0.00486 0.00482 5.05975 R6 4.54277 -0.00017 0.00000 -0.01943 -0.01941 4.52336 R7 4.64384 -0.00002 0.00000 0.00104 0.00102 4.64486 R8 2.62306 0.00024 0.00000 0.00235 0.00240 2.62546 R9 2.03271 0.00005 0.00000 0.00032 0.00032 2.03303 R10 5.06628 0.00006 0.00000 -0.00461 -0.00460 5.06168 R11 5.43408 0.00009 0.00000 0.00868 0.00867 5.44275 R12 5.25599 0.00004 0.00000 -0.00487 -0.00485 5.25114 R13 5.06806 0.00005 0.00000 -0.00812 -0.00815 5.05991 R14 5.25804 0.00000 0.00000 -0.00997 -0.00996 5.24808 R15 4.51852 -0.00003 0.00000 0.00354 0.00354 4.52206 R16 5.21503 0.00029 0.00000 0.03224 0.03220 5.24723 R17 4.66071 -0.00006 0.00000 -0.01338 -0.01334 4.64737 R18 2.03221 0.00014 0.00000 0.00051 0.00048 2.03270 R19 2.03014 -0.00012 0.00000 0.00043 0.00050 2.03064 R20 5.04774 0.00005 0.00000 0.01015 0.01016 5.05791 R21 3.83569 -0.00012 0.00000 -0.01615 -0.01611 3.81958 R22 5.99622 -0.00008 0.00000 0.04638 0.04617 6.04239 R23 4.64270 -0.00006 0.00000 0.00101 0.00096 4.64366 R24 4.54645 -0.00017 0.00000 -0.02230 -0.02226 4.52419 R25 4.65939 0.00005 0.00000 -0.01198 -0.01191 4.64749 R26 5.19498 0.00037 0.00000 0.04565 0.04561 5.24058 R27 4.51370 -0.00001 0.00000 0.00696 0.00696 4.52066 R28 2.62375 -0.00001 0.00000 0.00140 0.00143 2.62518 R29 2.03055 -0.00016 0.00000 -0.00029 -0.00029 2.03025 R30 2.03307 -0.00007 0.00000 0.00019 0.00021 2.03328 R31 2.62431 -0.00016 0.00000 0.00125 0.00135 2.62566 R32 2.03492 -0.00058 0.00000 -0.00072 -0.00058 2.03434 R33 2.03328 -0.00008 0.00000 0.00000 0.00005 2.03333 R34 2.03041 -0.00014 0.00000 -0.00018 -0.00019 2.03022 A1 2.07293 0.00002 0.00000 0.00064 0.00058 2.07351 A2 2.08312 -0.00005 0.00000 -0.00424 -0.00424 2.07888 A3 2.21976 0.00004 0.00000 0.00293 0.00291 2.22267 A4 1.98891 -0.00005 0.00000 -0.00366 -0.00370 1.98522 A5 2.12889 0.00007 0.00000 0.01128 0.01125 2.14013 A6 1.42821 0.00011 0.00000 0.00743 0.00745 1.43566 A7 2.29029 -0.00001 0.00000 -0.00149 -0.00151 2.28878 A8 1.50015 0.00000 0.00000 -0.00484 -0.00484 1.49531 A9 1.51806 0.00000 0.00000 0.00201 0.00202 1.52008 A10 0.85801 -0.00005 0.00000 0.00077 0.00076 0.85877 A11 0.85214 0.00001 0.00000 -0.00055 -0.00056 0.85157 A12 0.76058 -0.00005 0.00000 -0.00007 -0.00008 0.76049 A13 2.10034 -0.00004 0.00000 0.00211 0.00208 2.10243 A14 2.06586 0.00000 0.00000 -0.00268 -0.00269 2.06317 A15 1.68039 -0.00007 0.00000 -0.00130 -0.00131 1.67908 A16 1.86516 -0.00009 0.00000 -0.00010 -0.00011 1.86505 A17 2.06568 0.00001 0.00000 -0.00256 -0.00256 2.06311 A18 1.67763 -0.00003 0.00000 0.00062 0.00062 1.67825 A19 1.86335 -0.00005 0.00000 0.00164 0.00164 1.86499 A20 1.91430 0.00000 0.00000 -0.00368 -0.00368 1.91062 A21 2.14559 -0.00005 0.00000 -0.00713 -0.00714 2.13845 A22 1.52056 0.00004 0.00000 -0.00412 -0.00412 1.51644 A23 1.91164 0.00003 0.00000 -0.00223 -0.00223 1.90940 A24 1.51813 0.00006 0.00000 -0.00307 -0.00307 1.51506 A25 0.93161 0.00000 0.00000 0.00256 0.00253 0.93414 A26 1.03223 -0.00002 0.00000 0.00407 0.00406 1.03628 A27 0.77025 -0.00007 0.00000 -0.00042 -0.00042 0.76983 A28 0.77074 -0.00009 0.00000 -0.00067 -0.00066 0.77009 A29 1.03138 -0.00001 0.00000 0.00485 0.00483 1.03621 A30 0.94799 0.00000 0.00000 0.00649 0.00648 0.95447 A31 2.08533 -0.00004 0.00000 -0.00531 -0.00529 2.08004 A32 2.07179 0.00002 0.00000 0.00091 0.00081 2.07260 A33 1.64142 -0.00006 0.00000 -0.00112 -0.00114 1.64028 A34 2.22123 -0.00002 0.00000 0.00125 0.00120 2.22243 A35 1.98910 -0.00005 0.00000 -0.00403 -0.00408 1.98501 A36 2.29105 -0.00001 0.00000 -0.00104 -0.00108 2.28997 A37 2.37499 -0.00002 0.00000 -0.00133 -0.00143 2.37356 A38 1.51529 0.00003 0.00000 0.00394 0.00395 1.51924 A39 1.50213 0.00003 0.00000 -0.00443 -0.00441 1.49773 A40 1.11450 0.00029 0.00000 0.02392 0.02394 1.13844 A41 1.42699 0.00011 0.00000 0.00953 0.00957 1.43656 A42 2.12577 0.00008 0.00000 0.01420 0.01415 2.13992 A43 0.85275 -0.00002 0.00000 -0.00087 -0.00088 0.85187 A44 0.85933 -0.00009 0.00000 -0.00032 -0.00033 0.85900 A45 0.71938 -0.00017 0.00000 -0.00972 -0.00973 0.70965 A46 0.86098 -0.00006 0.00000 -0.00611 -0.00609 0.85489 A47 1.13157 -0.00020 0.00000 -0.00706 -0.00707 1.12450 A48 0.76064 -0.00005 0.00000 0.00006 0.00004 0.76068 A49 0.85777 0.00000 0.00000 0.00086 0.00085 0.85863 A50 0.85071 0.00003 0.00000 0.00077 0.00077 0.85148 A51 2.27777 0.00010 0.00000 0.00910 0.00910 2.28686 A52 0.75979 0.00000 0.00000 0.00019 0.00018 0.75997 A53 2.14621 -0.00001 0.00000 -0.00494 -0.00498 2.14123 A54 1.48671 0.00010 0.00000 0.00640 0.00642 1.49313 A55 2.21150 0.00010 0.00000 0.00994 0.00990 2.22139 A56 1.44468 0.00000 0.00000 -0.00746 -0.00746 1.43722 A57 1.50987 0.00005 0.00000 0.00896 0.00895 1.51881 A58 2.07506 -0.00012 0.00000 -0.00100 -0.00099 2.07407 A59 2.07888 0.00010 0.00000 -0.00092 -0.00103 2.07784 A60 1.99259 -0.00009 0.00000 -0.00590 -0.00590 1.98669 A61 0.93481 0.00005 0.00000 -0.00015 -0.00014 0.93467 A62 1.03836 0.00002 0.00000 -0.00132 -0.00133 1.03703 A63 1.68568 0.00001 0.00000 -0.00653 -0.00654 1.67914 A64 1.88738 0.00012 0.00000 0.02062 0.02059 1.90797 A65 0.77252 -0.00002 0.00000 -0.00243 -0.00243 0.77009 A66 0.77339 -0.00001 0.00000 -0.00306 -0.00308 0.77031 A67 2.11155 0.00016 0.00000 0.02358 0.02358 2.13513 A68 1.03804 0.00002 0.00000 -0.00097 -0.00097 1.03707 A69 0.95542 0.00003 0.00000 -0.00019 -0.00018 0.95524 A70 1.87668 -0.00006 0.00000 -0.01018 -0.01018 1.86650 A71 1.49082 0.00016 0.00000 0.02260 0.02263 1.51344 A72 1.68498 0.00003 0.00000 -0.00515 -0.00514 1.67984 A73 1.87485 -0.00003 0.00000 -0.00849 -0.00848 1.86637 A74 1.48650 0.00018 0.00000 0.02559 0.02560 1.51210 A75 2.09959 0.00015 0.00000 0.00273 0.00253 2.10213 A76 2.06478 -0.00009 0.00000 -0.00187 -0.00180 2.06298 A77 2.06201 -0.00005 0.00000 0.00123 0.00131 2.06332 A78 0.85089 0.00005 0.00000 0.00099 0.00099 0.85189 A79 0.85736 0.00003 0.00000 0.00133 0.00132 0.85868 A80 2.27634 0.00011 0.00000 0.01059 0.01057 2.28691 A81 0.76027 -0.00001 0.00000 -0.00026 -0.00029 0.75999 A82 2.20774 0.00016 0.00000 0.01295 0.01290 2.22064 A83 1.50708 0.00003 0.00000 0.01024 0.01020 1.51728 A84 1.44893 -0.00002 0.00000 -0.00906 -0.00905 1.43988 A85 1.48718 0.00009 0.00000 0.00695 0.00697 1.49415 A86 2.14934 -0.00003 0.00000 -0.00656 -0.00661 2.14273 A87 2.07724 0.00013 0.00000 0.00038 0.00020 2.07745 A88 2.07743 -0.00013 0.00000 -0.00350 -0.00349 2.07394 A89 1.99352 -0.00011 0.00000 -0.00629 -0.00629 1.98723 D1 0.60565 0.00022 0.00000 0.01975 0.01975 0.62540 D2 -2.87997 0.00012 0.00000 0.00910 0.00911 -2.87086 D3 1.37504 0.00013 0.00000 0.01367 0.01369 1.38872 D4 1.73107 0.00010 0.00000 0.01378 0.01379 1.74486 D5 -3.10896 0.00005 0.00000 0.00490 0.00491 -3.10405 D6 -0.31140 -0.00005 0.00000 -0.00575 -0.00573 -0.31713 D7 -2.33957 -0.00005 0.00000 -0.00118 -0.00116 -2.34073 D8 -1.98354 -0.00008 0.00000 -0.00107 -0.00106 -1.98460 D9 -1.17982 0.00003 0.00000 0.00626 0.00625 -1.17358 D10 1.61774 -0.00007 0.00000 -0.00439 -0.00440 1.61334 D11 -0.41044 -0.00007 0.00000 0.00018 0.00018 -0.41026 D12 -0.05441 -0.00010 0.00000 0.00030 0.00028 -0.05412 D13 2.56026 -0.00004 0.00000 -0.00710 -0.00709 2.55317 D14 3.02274 -0.00010 0.00000 -0.00977 -0.00979 3.01296 D15 2.15497 0.00006 0.00000 0.00186 0.00184 2.15681 D16 -1.99000 0.00005 0.00000 0.00733 0.00741 -1.98259 D17 2.06829 0.00009 0.00000 0.00304 0.00305 2.07134 D18 2.53078 0.00003 0.00000 0.00038 0.00035 2.53113 D19 1.66300 0.00020 0.00000 0.01201 0.01198 1.67498 D20 -2.48197 0.00018 0.00000 0.01748 0.01755 -2.46442 D21 3.09678 0.00003 0.00000 0.00283 0.00282 3.09960 D22 -2.72392 -0.00002 0.00000 0.00016 0.00012 -2.72380 D23 2.69149 0.00014 0.00000 0.01179 0.01175 2.70324 D24 -1.45348 0.00013 0.00000 0.01726 0.01732 -1.43616 D25 3.11374 -0.00008 0.00000 -0.00704 -0.00705 3.10669 D26 -0.59846 -0.00023 0.00000 -0.02431 -0.02430 -0.62276 D27 0.48884 0.00007 0.00000 0.00257 0.00259 0.49142 D28 1.18529 -0.00007 0.00000 -0.00876 -0.00876 1.17653 D29 0.31614 0.00002 0.00000 0.00364 0.00362 0.31976 D30 2.88713 -0.00013 0.00000 -0.01363 -0.01363 2.87349 D31 -2.30876 0.00017 0.00000 0.01324 0.01325 -2.29551 D32 -1.61230 0.00003 0.00000 0.00191 0.00190 -1.61040 D33 2.34563 0.00001 0.00000 -0.00136 -0.00137 2.34426 D34 -1.36657 -0.00015 0.00000 -0.01863 -0.01863 -1.38520 D35 -0.27927 0.00016 0.00000 0.00825 0.00826 -0.27101 D36 0.41719 0.00002 0.00000 -0.00309 -0.00309 0.41409 D37 1.99007 0.00004 0.00000 -0.00125 -0.00126 1.98881 D38 -1.72212 -0.00011 0.00000 -0.01853 -0.01852 -1.74064 D39 -0.63483 0.00019 0.00000 0.00835 0.00837 -0.62646 D40 0.06163 0.00005 0.00000 -0.00298 -0.00298 0.05865 D41 1.66849 0.00006 0.00000 0.00759 0.00759 1.67608 D42 2.69668 0.00004 0.00000 0.00706 0.00704 2.70371 D43 2.15321 0.00010 0.00000 0.00271 0.00272 2.15592 D44 -2.46674 0.00006 0.00000 0.00370 0.00370 -2.46304 D45 -1.43855 0.00004 0.00000 0.00317 0.00315 -1.43540 D46 -1.98202 0.00009 0.00000 -0.00118 -0.00117 -1.98320 D47 2.06824 0.00002 0.00000 0.00340 0.00341 2.07165 D48 3.09642 0.00000 0.00000 0.00286 0.00286 3.09928 D49 2.55295 0.00005 0.00000 -0.00148 -0.00146 2.55149 D50 2.52824 -0.00001 0.00000 0.00276 0.00278 2.53101 D51 -2.72676 -0.00003 0.00000 0.00223 0.00222 -2.72454 D52 3.01295 0.00003 0.00000 -0.00211 -0.00210 3.01086 D53 -2.42307 0.00004 0.00000 0.00261 0.00263 -2.42044 D54 2.42266 -0.00004 0.00000 -0.00200 -0.00203 2.42064 D55 3.13683 0.00004 0.00000 0.00336 0.00336 3.14019 D56 -1.70580 0.00011 0.00000 0.00745 0.00747 -1.69833 D57 3.13994 0.00003 0.00000 0.00284 0.00281 -3.14043 D58 -2.42908 0.00011 0.00000 0.00820 0.00820 -2.42088 D59 -3.13508 -0.00004 0.00000 -0.00449 -0.00448 -3.13956 D60 1.71065 -0.00012 0.00000 -0.00910 -0.00913 1.70152 D61 2.42482 -0.00004 0.00000 -0.00374 -0.00375 2.42108 D62 0.89903 -0.00003 0.00000 0.00360 0.00359 0.90262 D63 -2.69326 -0.00005 0.00000 -0.00866 -0.00863 -2.70189 D64 -1.66427 -0.00011 0.00000 -0.01018 -0.01018 -1.67445 D65 -2.15422 -0.00014 0.00000 -0.00394 -0.00396 -2.15817 D66 1.44136 -0.00003 0.00000 -0.00420 -0.00417 1.43719 D67 2.47034 -0.00008 0.00000 -0.00572 -0.00572 2.46462 D68 1.98040 -0.00012 0.00000 0.00052 0.00051 1.98091 D69 -3.08840 -0.00005 0.00000 -0.00674 -0.00672 -3.09512 D70 -2.05941 -0.00010 0.00000 -0.00826 -0.00827 -2.06769 D71 -2.54936 -0.00014 0.00000 -0.00202 -0.00205 -2.55140 D72 2.73416 -0.00001 0.00000 -0.00527 -0.00525 2.72891 D73 -2.52004 -0.00006 0.00000 -0.00678 -0.00679 -2.52683 D74 -3.00998 -0.00010 0.00000 -0.00055 -0.00057 -3.01055 D75 2.03617 -0.00011 0.00000 -0.00613 -0.00615 2.03002 D76 -2.56650 0.00009 0.00000 0.01052 0.01048 -2.55602 D77 -3.02756 0.00013 0.00000 0.01234 0.01232 -3.01524 D78 -2.16572 -0.00002 0.00000 0.00383 0.00383 -2.16189 D79 -3.09291 -0.00002 0.00000 -0.00386 -0.00386 -3.09677 D80 2.72921 0.00002 0.00000 -0.00204 -0.00202 2.72719 D81 -2.69213 -0.00013 0.00000 -0.01055 -0.01052 -2.70265 D82 -2.06529 -0.00005 0.00000 -0.00320 -0.00321 -2.06850 D83 -2.52635 0.00000 0.00000 -0.00139 -0.00137 -2.52772 D84 -1.66451 -0.00015 0.00000 -0.00989 -0.00987 -1.67438 D85 2.03801 -0.00002 0.00000 -0.00547 -0.00549 2.03252 D86 0.89782 0.00006 0.00000 0.00185 0.00186 0.89968 D87 -0.42190 0.00015 0.00000 0.00954 0.00960 -0.41230 D88 -0.06359 0.00013 0.00000 0.00781 0.00783 -0.05576 D89 -1.20346 0.00028 0.00000 0.02619 0.02628 -1.17718 D90 1.57601 0.00029 0.00000 0.03281 0.03286 1.60886 D91 1.38331 0.00011 0.00000 0.00521 0.00520 1.38851 D92 1.74162 0.00009 0.00000 0.00348 0.00344 1.74505 D93 0.60175 0.00025 0.00000 0.02185 0.02188 0.62363 D94 -2.90197 0.00025 0.00000 0.02848 0.02846 -2.87351 D95 -2.32716 -0.00012 0.00000 -0.01150 -0.01150 -2.33866 D96 -1.96886 -0.00014 0.00000 -0.01324 -0.01326 -1.98211 D97 -3.10872 0.00002 0.00000 0.00514 0.00519 -3.10353 D98 -0.32926 0.00003 0.00000 0.01177 0.01176 -0.31749 D99 0.43043 -0.00015 0.00000 -0.01318 -0.01328 0.41715 D100 2.32674 0.00015 0.00000 0.01335 0.01336 2.34010 D101 -1.38027 -0.00012 0.00000 -0.00661 -0.00659 -1.38686 D102 0.07412 -0.00014 0.00000 -0.01246 -0.01253 0.06159 D103 1.97043 0.00016 0.00000 0.01407 0.01411 1.98453 D104 -1.73658 -0.00011 0.00000 -0.00589 -0.00585 -1.74243 D105 1.20936 -0.00028 0.00000 -0.02807 -0.02822 1.18115 D106 3.10567 0.00002 0.00000 -0.00155 -0.00158 3.10409 D107 -0.60133 -0.00024 0.00000 -0.02151 -0.02154 -0.62287 D108 -1.57066 -0.00028 0.00000 -0.03406 -0.03416 -1.60482 D109 0.32564 0.00002 0.00000 -0.00753 -0.00753 0.31812 D110 2.90182 -0.00024 0.00000 -0.02749 -0.02748 2.87434 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.061018 0.001800 NO RMS Displacement 0.005943 0.001200 NO Predicted change in Energy=-1.055324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569862 -2.919109 0.524376 2 6 0 0.552942 -2.107494 0.629764 3 1 0 -0.454163 -3.980801 0.642624 4 1 0 -1.519249 -2.546087 0.866222 5 6 0 1.784196 -2.543647 0.156450 6 1 0 0.405491 -1.050398 0.764741 7 1 0 2.633010 -1.885906 0.219120 8 1 0 2.035373 -3.584120 0.251439 9 6 0 -0.877188 -2.947031 -1.473663 10 6 0 0.354848 -3.382308 -1.945317 11 1 0 -1.131603 -1.907790 -1.571161 12 1 0 -1.723188 -3.609147 -1.533591 13 6 0 1.476122 -2.568424 -1.841015 14 1 0 0.504241 -4.440247 -2.077068 15 1 0 2.425897 -2.941860 -2.181942 16 1 0 1.358662 -1.507084 -1.959245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389430 0.000000 3 H 1.074505 2.126901 0.000000 4 H 1.075797 2.131256 1.800781 0.000000 5 C 2.412039 1.389331 2.704076 3.378836 0.000000 6 H 2.121596 1.075831 3.056335 2.439675 2.121471 7 H 3.379213 2.131763 3.754807 4.253920 1.075656 8 H 2.702589 2.126301 2.551112 3.753773 1.074568 9 C 2.021729 2.678525 2.392969 2.459280 3.146895 10 C 2.677503 2.880179 2.776712 3.480841 2.676529 11 H 2.393657 2.778785 3.107595 2.549221 3.448309 12 H 2.457955 3.480781 2.546461 2.632639 4.036492 13 C 3.147079 2.677586 3.448083 4.037559 2.021235 14 H 3.199230 3.573661 2.919992 4.042933 3.197496 15 H 4.037233 3.479916 4.165611 5.001211 2.457322 16 H 3.446940 2.777165 4.021857 4.164753 2.394098 6 7 8 9 10 6 H 0.000000 7 H 2.440823 0.000000 8 H 3.056099 1.800596 0.000000 9 C 3.202020 4.038934 3.444542 0.000000 10 C 3.575581 3.480521 2.773198 1.389185 0.000000 11 H 2.924759 4.168680 4.020160 1.074363 2.126907 12 H 4.044848 5.001801 4.160978 1.075967 2.130542 13 C 3.200096 2.459345 2.392230 2.411713 1.389439 14 H 4.424557 4.040890 2.915350 2.121824 1.076528 15 H 4.042599 2.631166 2.546831 3.378173 2.130546 16 H 2.921848 2.552007 3.107916 2.703380 2.127040 11 12 13 14 15 11 H 0.000000 12 H 1.801666 0.000000 13 C 2.703607 3.378343 0.000000 14 H 3.057003 2.438757 2.122262 0.000000 15 H 3.754751 4.252121 1.075991 2.439041 0.000000 16 H 2.551979 3.754684 1.074345 3.057346 1.801989 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978153 -1.205759 -0.255715 2 6 0 1.413296 0.000922 0.278222 3 1 0 0.824209 -1.276862 -1.316755 4 1 0 1.302449 -2.125922 0.197574 5 6 0 0.976524 1.206279 -0.257115 6 1 0 1.805396 0.001822 1.280055 7 1 0 1.300822 2.127995 0.192671 8 1 0 0.820385 1.274247 -1.318104 9 6 0 -0.977657 -1.206291 0.256330 10 6 0 -1.412522 -0.000286 -0.278720 11 1 0 -0.824595 -1.277230 1.317365 12 1 0 -1.300177 -2.126362 -0.198813 13 6 0 -0.977988 1.205421 0.257930 14 1 0 -1.801545 0.000087 -1.282499 15 1 0 -1.301471 2.125758 -0.196049 16 1 0 -0.824308 1.274748 1.318964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914324 4.0304870 2.4711393 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 231.7308647222 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) = -231.619318288 A.U. after 12 cycles Convg = 0.5771D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000358821 -0.000410936 0.000076581 2 6 -0.000171886 0.000168155 -0.000174495 3 1 -0.000023111 0.000148953 -0.000087480 4 1 -0.000060624 0.000260133 -0.000055107 5 6 -0.000140121 -0.000817744 0.000011881 6 1 -0.000005204 0.000016996 0.000047882 7 1 -0.000031031 0.000397813 -0.000078641 8 1 0.000020419 0.000192887 -0.000023183 9 6 -0.000031635 0.000095177 0.000042014 10 6 0.000094466 -0.000280013 0.000078333 11 1 -0.000019429 -0.000090320 0.000040668 12 1 0.000024398 -0.000027237 0.000019776 13 6 -0.000047710 -0.000118944 0.000123924 14 1 -0.000048803 0.000514582 -0.000037699 15 1 -0.000011103 0.000026590 0.000007000 16 1 0.000092555 -0.000076091 0.000008547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000817744 RMS 0.000194939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000345593 RMS 0.000041480 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02623 0.00315 0.00446 0.00611 0.00727 Eigenvalues --- 0.00819 0.00914 0.00956 0.01081 0.01098 Eigenvalues --- 0.01153 0.01169 0.01195 0.01247 0.01419 Eigenvalues --- 0.01544 0.01710 0.01957 0.02208 0.02622 Eigenvalues --- 0.03194 0.03533 0.03742 0.04683 0.05510 Eigenvalues --- 0.05528 0.06200 0.06639 0.16819 0.22096 Eigenvalues --- 0.22506 0.25755 0.25925 0.26118 0.26843 Eigenvalues --- 0.28463 0.31073 0.31269 0.31552 0.32291 Eigenvalues --- 0.33191 0.39090 Eigenvectors required to have negative eigenvalues: R4 R21 R17 R6 R24 1 -0.30515 0.30047 -0.18515 -0.16897 0.16788 R23 R25 R27 R7 R15 1 0.16649 0.16634 0.15322 -0.14951 -0.14842 RFO step: Lambda0=2.747995712D-08 Lambda=-7.29172064D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114014 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62564 -0.00010 0.00000 -0.00027 -0.00027 2.62537 R2 2.03052 -0.00010 0.00000 -0.00051 -0.00051 2.03001 R3 2.03296 0.00011 0.00000 0.00021 0.00021 2.03317 R4 3.82051 0.00000 0.00000 -0.00232 -0.00232 3.81819 R5 5.05975 -0.00003 0.00000 0.00022 0.00022 5.05996 R6 4.52336 -0.00002 0.00000 -0.00412 -0.00412 4.51924 R7 4.64486 0.00001 0.00000 -0.00049 -0.00049 4.64437 R8 2.62546 -0.00002 0.00000 -0.00009 -0.00009 2.62537 R9 2.03303 0.00002 0.00000 0.00006 0.00006 2.03309 R10 5.06168 -0.00003 0.00000 -0.00323 -0.00323 5.05845 R11 5.44275 0.00001 0.00000 -0.00101 -0.00101 5.44174 R12 5.25114 -0.00003 0.00000 -0.00470 -0.00469 5.24645 R13 5.05991 -0.00001 0.00000 -0.00217 -0.00217 5.05774 R14 5.24808 -0.00001 0.00000 -0.00300 -0.00300 5.24508 R15 4.52206 -0.00004 0.00000 -0.00233 -0.00233 4.51973 R16 5.24723 -0.00004 0.00000 0.00144 0.00144 5.24866 R17 4.64737 0.00001 0.00000 -0.00343 -0.00343 4.64394 R18 2.03270 0.00016 0.00000 0.00040 0.00040 2.03309 R19 2.03064 -0.00011 0.00000 -0.00060 -0.00059 2.03004 R20 5.05791 -0.00002 0.00000 0.00085 0.00085 5.05876 R21 3.81958 -0.00001 0.00000 -0.00182 -0.00182 3.81776 R22 6.04239 -0.00019 0.00000 0.00511 0.00511 6.04750 R23 4.64366 -0.00001 0.00000 0.00008 0.00007 4.64374 R24 4.52419 -0.00002 0.00000 -0.00441 -0.00441 4.51978 R25 4.64749 0.00004 0.00000 -0.00400 -0.00400 4.64349 R26 5.24058 0.00000 0.00000 0.00528 0.00528 5.24587 R27 4.52066 -0.00005 0.00000 -0.00101 -0.00101 4.51965 R28 2.62518 -0.00001 0.00000 0.00052 0.00052 2.62570 R29 2.03025 -0.00005 0.00000 -0.00009 -0.00009 2.03016 R30 2.03328 -0.00001 0.00000 0.00005 0.00005 2.03333 R31 2.62566 -0.00003 0.00000 0.00010 0.00010 2.62576 R32 2.03434 -0.00035 0.00000 -0.00121 -0.00121 2.03314 R33 2.03333 -0.00001 0.00000 -0.00007 -0.00006 2.03326 R34 2.03022 -0.00004 0.00000 -0.00004 -0.00004 2.03018 A1 2.07351 0.00005 0.00000 0.00157 0.00157 2.07508 A2 2.07888 -0.00006 0.00000 -0.00167 -0.00167 2.07721 A3 2.22267 0.00002 0.00000 -0.00057 -0.00057 2.22210 A4 1.98522 0.00002 0.00000 0.00096 0.00096 1.98618 A5 2.14013 -0.00001 0.00000 0.00035 0.00035 2.14049 A6 1.43566 -0.00001 0.00000 -0.00063 -0.00063 1.43504 A7 2.28878 -0.00003 0.00000 -0.00097 -0.00097 2.28781 A8 1.49531 -0.00005 0.00000 -0.00221 -0.00221 1.49309 A9 1.52008 -0.00001 0.00000 0.00014 0.00014 1.52022 A10 0.85877 0.00000 0.00000 0.00057 0.00057 0.85934 A11 0.85157 -0.00001 0.00000 -0.00013 -0.00013 0.85145 A12 0.76049 -0.00001 0.00000 0.00029 0.00029 0.76079 A13 2.10243 -0.00005 0.00000 0.00069 0.00070 2.10312 A14 2.06317 0.00002 0.00000 -0.00027 -0.00027 2.06290 A15 1.67908 -0.00002 0.00000 0.00058 0.00058 1.67966 A16 1.86505 0.00000 0.00000 0.00145 0.00145 1.86650 A17 2.06311 0.00003 0.00000 -0.00028 -0.00028 2.06283 A18 1.67825 -0.00001 0.00000 0.00092 0.00092 1.67917 A19 1.86499 -0.00001 0.00000 0.00143 0.00143 1.86642 A20 1.91062 0.00000 0.00000 -0.00056 -0.00056 1.91006 A21 2.13845 0.00000 0.00000 -0.00061 -0.00061 2.13784 A22 1.51644 0.00001 0.00000 -0.00090 -0.00090 1.51554 A23 1.90940 0.00001 0.00000 -0.00002 -0.00002 1.90938 A24 1.51506 0.00002 0.00000 -0.00028 -0.00027 1.51479 A25 0.93414 -0.00001 0.00000 0.00068 0.00068 0.93482 A26 1.03628 0.00000 0.00000 0.00135 0.00135 1.03763 A27 0.76983 0.00000 0.00000 0.00067 0.00067 0.77050 A28 0.77009 0.00000 0.00000 0.00052 0.00052 0.77061 A29 1.03621 0.00000 0.00000 0.00138 0.00137 1.03758 A30 0.95447 0.00001 0.00000 0.00198 0.00198 0.95645 A31 2.08004 -0.00007 0.00000 -0.00242 -0.00242 2.07762 A32 2.07260 0.00005 0.00000 0.00224 0.00224 2.07484 A33 1.64028 -0.00001 0.00000 -0.00076 -0.00077 1.63951 A34 2.22243 0.00000 0.00000 -0.00042 -0.00042 2.22201 A35 1.98501 0.00003 0.00000 0.00100 0.00100 1.98602 A36 2.28997 -0.00003 0.00000 -0.00190 -0.00191 2.28806 A37 2.37356 -0.00001 0.00000 -0.00070 -0.00072 2.37284 A38 1.51924 0.00000 0.00000 0.00022 0.00022 1.51946 A39 1.49773 -0.00006 0.00000 -0.00382 -0.00382 1.49391 A40 1.13844 0.00007 0.00000 0.00323 0.00323 1.14167 A41 1.43656 -0.00001 0.00000 -0.00073 -0.00073 1.43583 A42 2.13992 0.00000 0.00000 0.00080 0.00079 2.14071 A43 0.85187 -0.00001 0.00000 -0.00023 -0.00023 0.85165 A44 0.85900 0.00000 0.00000 0.00047 0.00047 0.85947 A45 0.70965 -0.00004 0.00000 -0.00140 -0.00140 0.70825 A46 0.85489 -0.00001 0.00000 -0.00113 -0.00112 0.85376 A47 1.12450 -0.00004 0.00000 -0.00068 -0.00068 1.12382 A48 0.76068 -0.00001 0.00000 0.00011 0.00011 0.76079 A49 0.85863 -0.00002 0.00000 0.00083 0.00083 0.85945 A50 0.85148 -0.00001 0.00000 0.00016 0.00016 0.85164 A51 2.28686 -0.00001 0.00000 0.00133 0.00133 2.28820 A52 0.75997 0.00001 0.00000 0.00070 0.00070 0.76067 A53 2.14123 -0.00002 0.00000 -0.00119 -0.00119 2.14004 A54 1.49313 0.00000 0.00000 0.00015 0.00015 1.49328 A55 2.22139 0.00001 0.00000 0.00140 0.00140 2.22279 A56 1.43722 -0.00003 0.00000 -0.00244 -0.00244 1.43478 A57 1.51881 0.00001 0.00000 0.00159 0.00159 1.52040 A58 2.07407 0.00003 0.00000 0.00081 0.00081 2.07488 A59 2.07784 -0.00002 0.00000 -0.00097 -0.00097 2.07688 A60 1.98669 0.00000 0.00000 -0.00028 -0.00028 1.98640 A61 0.93467 -0.00003 0.00000 0.00002 0.00003 0.93470 A62 1.03703 -0.00003 0.00000 0.00054 0.00054 1.03756 A63 1.67914 -0.00003 0.00000 -0.00047 -0.00047 1.67866 A64 1.90797 0.00002 0.00000 0.00279 0.00278 1.91076 A65 0.77009 -0.00002 0.00000 0.00022 0.00022 0.77032 A66 0.77031 -0.00001 0.00000 0.00014 0.00014 0.77045 A67 2.13513 0.00003 0.00000 0.00343 0.00343 2.13855 A68 1.03707 -0.00003 0.00000 0.00047 0.00047 1.03754 A69 0.95524 -0.00001 0.00000 0.00135 0.00136 0.95660 A70 1.86650 -0.00003 0.00000 -0.00047 -0.00047 1.86604 A71 1.51344 0.00003 0.00000 0.00298 0.00298 1.51643 A72 1.67984 -0.00002 0.00000 -0.00088 -0.00088 1.67897 A73 1.86637 -0.00002 0.00000 -0.00045 -0.00045 1.86592 A74 1.51210 0.00004 0.00000 0.00356 0.00356 1.51566 A75 2.10213 -0.00002 0.00000 0.00008 0.00008 2.10221 A76 2.06298 0.00000 0.00000 0.00035 0.00036 2.06333 A77 2.06332 0.00002 0.00000 0.00001 0.00002 2.06333 A78 0.85189 0.00001 0.00000 -0.00004 -0.00004 0.85185 A79 0.85868 0.00000 0.00000 0.00081 0.00081 0.85949 A80 2.28691 0.00000 0.00000 0.00131 0.00131 2.28822 A81 0.75999 0.00002 0.00000 0.00068 0.00068 0.76067 A82 2.22064 0.00004 0.00000 0.00178 0.00177 2.22241 A83 1.51728 0.00001 0.00000 0.00227 0.00227 1.51955 A84 1.43988 -0.00005 0.00000 -0.00386 -0.00386 1.43601 A85 1.49415 0.00000 0.00000 -0.00031 -0.00031 1.49385 A86 2.14273 -0.00002 0.00000 -0.00200 -0.00201 2.14072 A87 2.07745 -0.00001 0.00000 -0.00050 -0.00051 2.07694 A88 2.07394 0.00003 0.00000 0.00093 0.00093 2.07487 A89 1.98723 -0.00003 0.00000 -0.00084 -0.00084 1.98639 D1 0.62540 0.00000 0.00000 -0.00061 -0.00061 0.62479 D2 -2.87086 0.00001 0.00000 -0.00024 -0.00024 -2.87111 D3 1.38872 0.00001 0.00000 -0.00049 -0.00049 1.38823 D4 1.74486 -0.00001 0.00000 -0.00065 -0.00065 1.74421 D5 -3.10405 0.00002 0.00000 0.00128 0.00128 -3.10277 D6 -0.31713 0.00004 0.00000 0.00165 0.00165 -0.31549 D7 -2.34073 0.00003 0.00000 0.00140 0.00140 -2.33933 D8 -1.98460 0.00001 0.00000 0.00125 0.00125 -1.98335 D9 -1.17358 -0.00005 0.00000 -0.00071 -0.00071 -1.17429 D10 1.61334 -0.00003 0.00000 -0.00034 -0.00034 1.61300 D11 -0.41026 -0.00004 0.00000 -0.00059 -0.00058 -0.41084 D12 -0.05412 -0.00006 0.00000 -0.00074 -0.00074 -0.05486 D13 2.55317 -0.00004 0.00000 -0.00311 -0.00311 2.55006 D14 3.01296 -0.00006 0.00000 -0.00390 -0.00390 3.00905 D15 2.15681 -0.00004 0.00000 -0.00183 -0.00183 2.15498 D16 -1.98259 -0.00003 0.00000 -0.00106 -0.00105 -1.98364 D17 2.07134 0.00002 0.00000 -0.00020 -0.00020 2.07114 D18 2.53113 0.00000 0.00000 -0.00099 -0.00099 2.53014 D19 1.67498 0.00002 0.00000 0.00108 0.00108 1.67606 D20 -2.46442 0.00003 0.00000 0.00186 0.00186 -2.46256 D21 3.09960 0.00001 0.00000 -0.00001 -0.00001 3.09959 D22 -2.72380 -0.00001 0.00000 -0.00080 -0.00080 -2.72460 D23 2.70324 0.00000 0.00000 0.00127 0.00127 2.70451 D24 -1.43616 0.00002 0.00000 0.00205 0.00205 -1.43411 D25 3.10669 -0.00003 0.00000 -0.00299 -0.00298 3.10371 D26 -0.62276 0.00000 0.00000 -0.00114 -0.00114 -0.62390 D27 0.49142 0.00007 0.00000 0.00173 0.00173 0.49315 D28 1.17653 0.00004 0.00000 -0.00048 -0.00048 1.17605 D29 0.31976 -0.00005 0.00000 -0.00336 -0.00335 0.31641 D30 2.87349 -0.00002 0.00000 -0.00151 -0.00151 2.87198 D31 -2.29551 0.00005 0.00000 0.00136 0.00136 -2.29415 D32 -1.61040 0.00002 0.00000 -0.00085 -0.00085 -1.61125 D33 2.34426 -0.00005 0.00000 -0.00354 -0.00354 2.34072 D34 -1.38520 -0.00002 0.00000 -0.00170 -0.00170 -1.38690 D35 -0.27101 0.00005 0.00000 0.00117 0.00117 -0.26984 D36 0.41409 0.00002 0.00000 -0.00104 -0.00103 0.41306 D37 1.98881 -0.00003 0.00000 -0.00372 -0.00372 1.98509 D38 -1.74064 0.00000 0.00000 -0.00188 -0.00188 -1.74252 D39 -0.62646 0.00007 0.00000 0.00099 0.00099 -0.62547 D40 0.05865 0.00004 0.00000 -0.00121 -0.00121 0.05743 D41 1.67608 -0.00002 0.00000 0.00076 0.00076 1.67684 D42 2.70371 0.00001 0.00000 0.00126 0.00126 2.70497 D43 2.15592 -0.00003 0.00000 -0.00047 -0.00047 2.15545 D44 -2.46304 0.00000 0.00000 0.00069 0.00069 -2.46235 D45 -1.43540 0.00003 0.00000 0.00119 0.00119 -1.43421 D46 -1.98320 -0.00001 0.00000 -0.00054 -0.00054 -1.98374 D47 2.07165 -0.00001 0.00000 0.00018 0.00018 2.07183 D48 3.09928 0.00002 0.00000 0.00068 0.00068 3.09996 D49 2.55149 -0.00002 0.00000 -0.00106 -0.00106 2.55043 D50 2.53101 -0.00002 0.00000 -0.00009 -0.00008 2.53093 D51 -2.72454 0.00001 0.00000 0.00041 0.00041 -2.72412 D52 3.01086 -0.00003 0.00000 -0.00132 -0.00132 3.00954 D53 -2.42044 0.00000 0.00000 0.00083 0.00084 -2.41961 D54 2.42064 -0.00001 0.00000 -0.00113 -0.00113 2.41950 D55 3.14019 0.00002 0.00000 0.00051 0.00051 3.14070 D56 -1.69833 0.00001 0.00000 0.00133 0.00133 -1.69700 D57 -3.14043 -0.00001 0.00000 -0.00064 -0.00064 -3.14107 D58 -2.42088 0.00002 0.00000 0.00100 0.00100 -2.41988 D59 -3.13956 -0.00002 0.00000 -0.00095 -0.00095 -3.14051 D60 1.70152 -0.00003 0.00000 -0.00292 -0.00292 1.69860 D61 2.42108 0.00000 0.00000 -0.00128 -0.00128 2.41980 D62 0.90262 -0.00001 0.00000 0.00086 0.00086 0.90348 D63 -2.70189 -0.00002 0.00000 -0.00233 -0.00233 -2.70422 D64 -1.67445 0.00001 0.00000 -0.00175 -0.00175 -1.67621 D65 -2.15817 0.00003 0.00000 0.00116 0.00116 -2.15701 D66 1.43719 -0.00004 0.00000 -0.00230 -0.00230 1.43489 D67 2.46462 -0.00001 0.00000 -0.00172 -0.00172 2.46290 D68 1.98091 0.00000 0.00000 0.00119 0.00119 1.98210 D69 -3.09512 -0.00005 0.00000 -0.00284 -0.00285 -3.09797 D70 -2.06769 -0.00002 0.00000 -0.00227 -0.00227 -2.06995 D71 -2.55140 0.00000 0.00000 0.00065 0.00065 -2.55076 D72 2.72891 -0.00004 0.00000 -0.00270 -0.00270 2.72621 D73 -2.52683 -0.00001 0.00000 -0.00212 -0.00212 -2.52896 D74 -3.01055 0.00000 0.00000 0.00079 0.00079 -3.00976 D75 2.03002 -0.00002 0.00000 -0.00092 -0.00092 2.02910 D76 -2.55602 0.00008 0.00000 0.00488 0.00488 -2.55114 D77 -3.01524 0.00009 0.00000 0.00533 0.00533 -3.00991 D78 -2.16189 0.00008 0.00000 0.00460 0.00460 -2.15730 D79 -3.09677 0.00000 0.00000 -0.00115 -0.00115 -3.09793 D80 2.72719 0.00001 0.00000 -0.00070 -0.00070 2.72649 D81 -2.70265 0.00001 0.00000 -0.00144 -0.00143 -2.70408 D82 -2.06850 -0.00001 0.00000 -0.00113 -0.00113 -2.06963 D83 -2.52772 0.00000 0.00000 -0.00068 -0.00068 -2.52840 D84 -1.67438 -0.00001 0.00000 -0.00141 -0.00141 -1.67579 D85 2.03252 0.00000 0.00000 -0.00210 -0.00210 2.03042 D86 0.89968 0.00003 0.00000 0.00222 0.00221 0.90189 D87 -0.41230 0.00003 0.00000 0.00118 0.00118 -0.41112 D88 -0.05576 0.00000 0.00000 0.00040 0.00040 -0.05536 D89 -1.17718 0.00003 0.00000 0.00309 0.00309 -1.17409 D90 1.60886 0.00005 0.00000 0.00450 0.00450 1.61337 D91 1.38851 0.00002 0.00000 -0.00060 -0.00060 1.38791 D92 1.74505 -0.00001 0.00000 -0.00138 -0.00138 1.74367 D93 0.62363 0.00002 0.00000 0.00131 0.00131 0.62495 D94 -2.87351 0.00004 0.00000 0.00272 0.00272 -2.87079 D95 -2.33866 0.00002 0.00000 -0.00149 -0.00149 -2.34015 D96 -1.98211 -0.00001 0.00000 -0.00228 -0.00228 -1.98439 D97 -3.10353 0.00002 0.00000 0.00042 0.00042 -3.10312 D98 -0.31749 0.00004 0.00000 0.00183 0.00183 -0.31566 D99 0.41715 -0.00004 0.00000 -0.00360 -0.00361 0.41355 D100 2.34010 -0.00001 0.00000 0.00090 0.00090 2.34100 D101 -1.38686 -0.00002 0.00000 -0.00013 -0.00013 -1.38700 D102 0.06159 -0.00002 0.00000 -0.00335 -0.00335 0.05824 D103 1.98453 0.00002 0.00000 0.00116 0.00116 1.98569 D104 -1.74243 0.00000 0.00000 0.00012 0.00012 -1.74230 D105 1.18115 -0.00004 0.00000 -0.00516 -0.00516 1.17599 D106 3.10409 -0.00001 0.00000 -0.00065 -0.00065 3.10344 D107 -0.62287 -0.00002 0.00000 -0.00169 -0.00169 -0.62455 D108 -1.60482 -0.00005 0.00000 -0.00664 -0.00664 -1.61147 D109 0.31812 -0.00002 0.00000 -0.00213 -0.00213 0.31599 D110 2.87434 -0.00003 0.00000 -0.00317 -0.00317 2.87118 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.007396 0.001800 NO RMS Displacement 0.001140 0.001200 YES Predicted change in Energy=-3.631411D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569986 -2.919732 0.524384 2 6 0 0.552718 -2.108147 0.629196 3 1 0 -0.455909 -3.981333 0.642589 4 1 0 -1.518917 -2.544403 0.865322 5 6 0 1.784342 -2.543836 0.156551 6 1 0 0.404989 -1.050998 0.763718 7 1 0 2.630794 -1.882570 0.217662 8 1 0 2.038603 -3.583180 0.252135 9 6 0 -0.877177 -2.947116 -1.472439 10 6 0 0.354609 -3.382354 -1.945584 11 1 0 -1.132131 -1.907907 -1.568310 12 1 0 -1.723016 -3.609372 -1.533572 13 6 0 1.476617 -2.569560 -1.839980 14 1 0 0.503001 -4.439323 -2.080982 15 1 0 2.425802 -2.943703 -2.181666 16 1 0 1.361189 -1.507915 -1.957292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389288 0.000000 3 H 1.074236 2.127518 0.000000 4 H 1.075909 2.130198 1.801212 0.000000 5 C 2.412356 1.389286 2.705800 3.378443 0.000000 6 H 2.121326 1.075865 3.056580 2.437620 2.121281 7 H 3.378576 2.130410 3.756741 4.251774 1.075866 8 H 2.705369 2.127382 2.556085 3.756462 1.074253 9 C 2.020500 2.676815 2.391738 2.457465 3.146416 10 C 2.677618 2.879643 2.777472 3.480439 2.676980 11 H 2.391478 2.776300 3.105551 2.545053 3.447516 12 H 2.457695 3.479972 2.545504 2.632586 4.036514 13 C 3.146653 2.676439 3.448320 4.036399 2.020271 14 H 3.201311 3.575181 2.923543 4.044699 3.200197 15 H 4.037081 3.479589 4.166215 5.000438 2.457361 16 H 3.446939 2.775577 4.022316 4.163709 2.391762 6 7 8 9 10 6 H 0.000000 7 H 2.438011 0.000000 8 H 3.056527 1.801097 0.000000 9 C 3.199940 4.036776 3.446811 0.000000 10 C 3.574644 3.479943 2.775993 1.389459 0.000000 11 H 2.921538 4.165326 4.021705 1.074313 2.127610 12 H 4.043665 5.000433 4.164038 1.075994 2.130215 13 C 3.199010 2.457228 2.391694 2.412050 1.389492 14 H 4.425232 4.043297 2.921385 2.121768 1.075889 15 H 4.042438 2.631501 2.546024 3.378267 2.130256 16 H 2.920101 2.546113 3.105992 2.704934 2.127642 11 12 13 14 15 11 H 0.000000 12 H 1.801481 0.000000 13 C 2.705024 3.378276 0.000000 14 H 3.056887 2.437956 2.121798 0.000000 15 H 3.756057 4.251568 1.075957 2.438069 0.000000 16 H 2.554984 3.756060 1.074326 3.056950 1.801453 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978633 -1.205210 -0.256480 2 6 0 1.412581 0.001697 0.277549 3 1 0 0.824131 -1.277865 -1.317061 4 1 0 1.303529 -2.124255 0.198910 5 6 0 0.975571 1.207144 -0.257274 6 1 0 1.804622 0.002563 1.279441 7 1 0 1.298592 2.127516 0.196665 8 1 0 0.820164 1.278217 -1.317848 9 6 0 -0.975654 -1.207118 0.256528 10 6 0 -1.413007 -0.001366 -0.277775 11 1 0 -0.820632 -1.278844 1.317175 12 1 0 -1.298892 -2.127043 -0.198464 13 6 0 -0.978055 1.204931 0.257346 14 1 0 -1.805770 -0.001424 -1.279411 15 1 0 -1.303328 2.124522 -0.196783 16 1 0 -0.822830 1.276140 1.318011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910223 4.0330736 2.4715547 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 231.7534321235 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) = -231.619321873 A.U. after 10 cycles Convg = 0.4194D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069826 -0.000089169 -0.000038357 2 6 -0.000010682 -0.000054338 0.000017843 3 1 0.000055674 0.000011297 0.000040487 4 1 -0.000051722 0.000055966 -0.000007216 5 6 -0.000023416 -0.000171979 -0.000075107 6 1 -0.000000531 -0.000014444 0.000012350 7 1 0.000026040 0.000117851 -0.000012048 8 1 -0.000029066 0.000005395 0.000065024 9 6 0.000036426 -0.000033975 -0.000112031 10 6 -0.000056013 0.000340446 0.000163320 11 1 0.000032292 -0.000068510 -0.000060999 12 1 -0.000014231 -0.000000229 0.000045248 13 6 -0.000054653 -0.000059659 -0.000032230 14 1 -0.000002672 0.000057231 0.000018324 15 1 0.000045993 -0.000009326 0.000020219 16 1 -0.000023263 -0.000086555 -0.000044827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340446 RMS 0.000076466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078187 RMS 0.000017738 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02621 0.00245 0.00442 0.00639 0.00751 Eigenvalues --- 0.00824 0.00908 0.00929 0.01085 0.01097 Eigenvalues --- 0.01157 0.01169 0.01229 0.01287 0.01420 Eigenvalues --- 0.01526 0.01708 0.01955 0.02208 0.02619 Eigenvalues --- 0.03194 0.03464 0.03739 0.04682 0.05511 Eigenvalues --- 0.05522 0.06198 0.06723 0.16815 0.22101 Eigenvalues --- 0.22504 0.25719 0.25920 0.26112 0.26833 Eigenvalues --- 0.28449 0.31065 0.31272 0.31549 0.32284 Eigenvalues --- 0.33191 0.39090 Eigenvectors required to have negative eigenvalues: R4 R21 R17 R24 R25 1 -0.30396 0.30166 -0.18325 0.17085 0.16850 R6 R23 R27 R7 R15 1 -0.16631 0.16630 0.15408 -0.14944 -0.14730 RFO step: Lambda0=8.968823188D-09 Lambda=-2.15135722D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073012 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62537 -0.00001 0.00000 0.00007 0.00007 2.62545 R2 2.03001 -0.00003 0.00000 0.00019 0.00019 2.03020 R3 2.03317 0.00004 0.00000 0.00019 0.00019 2.03337 R4 3.81819 0.00002 0.00000 0.00017 0.00017 3.81836 R5 5.05996 -0.00005 0.00000 -0.00206 -0.00206 5.05791 R6 4.51924 0.00001 0.00000 0.00184 0.00184 4.52107 R7 4.64437 0.00000 0.00000 -0.00042 -0.00042 4.64395 R8 2.62537 0.00001 0.00000 0.00000 0.00001 2.62538 R9 2.03309 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R10 5.05845 0.00000 0.00000 0.00032 0.00032 5.05877 R11 5.44174 -0.00005 0.00000 -0.00164 -0.00164 5.44009 R12 5.24645 0.00000 0.00000 0.00172 0.00172 5.24816 R13 5.05774 -0.00001 0.00000 0.00097 0.00097 5.05871 R14 5.24508 -0.00001 0.00000 0.00341 0.00340 5.24848 R15 4.51973 0.00003 0.00000 0.00322 0.00322 4.52295 R16 5.24866 -0.00002 0.00000 0.00066 0.00067 5.24933 R17 4.64394 0.00002 0.00000 -0.00135 -0.00135 4.64259 R18 2.03309 0.00006 0.00000 0.00019 0.00019 2.03329 R19 2.03004 -0.00003 0.00000 0.00009 0.00009 2.03014 R20 5.05876 -0.00003 0.00000 -0.00003 -0.00003 5.05873 R21 3.81776 0.00000 0.00000 0.00052 0.00052 3.81828 R22 6.04750 -0.00006 0.00000 0.00075 0.00075 6.04825 R23 4.64374 0.00000 0.00000 0.00024 0.00024 4.64398 R24 4.51978 0.00000 0.00000 0.00102 0.00102 4.52079 R25 4.64349 0.00003 0.00000 -0.00064 -0.00064 4.64285 R26 5.24587 0.00000 0.00000 0.00518 0.00518 5.25105 R27 4.51965 0.00002 0.00000 0.00324 0.00324 4.52288 R28 2.62570 -0.00008 0.00000 -0.00082 -0.00082 2.62488 R29 2.03016 -0.00006 0.00000 -0.00026 -0.00026 2.02989 R30 2.03333 0.00000 0.00000 -0.00003 -0.00003 2.03331 R31 2.62576 -0.00006 0.00000 -0.00080 -0.00080 2.62496 R32 2.03314 -0.00001 0.00000 0.00010 0.00010 2.03324 R33 2.03326 0.00003 0.00000 0.00001 0.00001 2.03328 R34 2.03018 -0.00006 0.00000 -0.00026 -0.00026 2.02992 A1 2.07508 -0.00002 0.00000 -0.00070 -0.00070 2.07438 A2 2.07721 0.00000 0.00000 -0.00026 -0.00027 2.07695 A3 2.22210 0.00000 0.00000 0.00014 0.00014 2.22224 A4 1.98618 0.00002 0.00000 0.00054 0.00054 1.98671 A5 2.14049 0.00000 0.00000 0.00146 0.00146 2.14194 A6 1.43504 0.00002 0.00000 0.00172 0.00172 1.43675 A7 2.28781 -0.00002 0.00000 -0.00083 -0.00083 2.28697 A8 1.49309 0.00001 0.00000 -0.00080 -0.00080 1.49229 A9 1.52022 -0.00001 0.00000 -0.00079 -0.00079 1.51944 A10 0.85934 -0.00003 0.00000 -0.00018 -0.00018 0.85916 A11 0.85145 0.00000 0.00000 0.00019 0.00019 0.85163 A12 0.76079 -0.00001 0.00000 -0.00016 -0.00016 0.76063 A13 2.10312 0.00000 0.00000 0.00025 0.00025 2.10337 A14 2.06290 0.00000 0.00000 -0.00032 -0.00032 2.06258 A15 1.67966 -0.00001 0.00000 -0.00029 -0.00029 1.67936 A16 1.86650 -0.00002 0.00000 -0.00012 -0.00012 1.86638 A17 2.06283 0.00000 0.00000 -0.00024 -0.00024 2.06259 A18 1.67917 -0.00001 0.00000 0.00050 0.00050 1.67967 A19 1.86642 -0.00002 0.00000 0.00014 0.00014 1.86656 A20 1.91006 0.00000 0.00000 -0.00124 -0.00124 1.90882 A21 2.13784 -0.00001 0.00000 -0.00113 -0.00113 2.13672 A22 1.51554 0.00001 0.00000 -0.00107 -0.00107 1.51446 A23 1.90938 0.00000 0.00000 -0.00020 -0.00020 1.90918 A24 1.51479 0.00001 0.00000 0.00004 0.00004 1.51483 A25 0.93482 -0.00001 0.00000 0.00013 0.00013 0.93496 A26 1.03763 -0.00002 0.00000 0.00001 0.00001 1.03764 A27 0.77050 -0.00003 0.00000 -0.00024 -0.00024 0.77026 A28 0.77061 -0.00002 0.00000 -0.00043 -0.00042 0.77018 A29 1.03758 -0.00002 0.00000 0.00019 0.00019 1.03777 A30 0.95645 -0.00003 0.00000 0.00028 0.00028 0.95672 A31 2.07762 0.00000 0.00000 -0.00075 -0.00075 2.07686 A32 2.07484 -0.00002 0.00000 -0.00048 -0.00048 2.07436 A33 1.63951 -0.00001 0.00000 -0.00093 -0.00093 1.63859 A34 2.22201 0.00000 0.00000 0.00022 0.00022 2.22223 A35 1.98602 0.00002 0.00000 0.00065 0.00065 1.98667 A36 2.28806 -0.00001 0.00000 -0.00101 -0.00101 2.28705 A37 2.37284 0.00000 0.00000 0.00004 0.00004 2.37288 A38 1.51946 -0.00001 0.00000 0.00040 0.00040 1.51986 A39 1.49391 0.00001 0.00000 -0.00167 -0.00167 1.49224 A40 1.14167 0.00002 0.00000 0.00274 0.00274 1.14441 A41 1.43583 0.00002 0.00000 0.00075 0.00075 1.43658 A42 2.14071 0.00001 0.00000 0.00125 0.00125 2.14196 A43 0.85165 0.00000 0.00000 -0.00005 -0.00005 0.85160 A44 0.85947 -0.00003 0.00000 -0.00045 -0.00045 0.85902 A45 0.70825 -0.00001 0.00000 -0.00054 -0.00054 0.70771 A46 0.85376 0.00000 0.00000 -0.00045 -0.00045 0.85331 A47 1.12382 -0.00003 0.00000 -0.00071 -0.00071 1.12311 A48 0.76079 0.00000 0.00000 -0.00016 -0.00016 0.76063 A49 0.85945 -0.00002 0.00000 -0.00040 -0.00040 0.85905 A50 0.85164 0.00000 0.00000 0.00004 0.00004 0.85169 A51 2.28820 -0.00001 0.00000 -0.00036 -0.00036 2.28784 A52 0.76067 0.00000 0.00000 0.00009 0.00009 0.76076 A53 2.14004 0.00001 0.00000 0.00071 0.00071 2.14075 A54 1.49328 0.00001 0.00000 0.00005 0.00005 1.49333 A55 2.22279 0.00000 0.00000 -0.00059 -0.00059 2.22221 A56 1.43478 0.00001 0.00000 0.00078 0.00078 1.43555 A57 1.52040 -0.00002 0.00000 -0.00030 -0.00030 1.52011 A58 2.07488 -0.00003 0.00000 -0.00030 -0.00030 2.07458 A59 2.07688 0.00002 0.00000 0.00036 0.00036 2.07724 A60 1.98640 0.00001 0.00000 0.00002 0.00002 1.98643 A61 0.93470 0.00001 0.00000 0.00029 0.00029 0.93499 A62 1.03756 -0.00001 0.00000 -0.00016 -0.00016 1.03740 A63 1.67866 0.00002 0.00000 0.00114 0.00114 1.67981 A64 1.91076 -0.00001 0.00000 -0.00055 -0.00055 1.91020 A65 0.77032 -0.00001 0.00000 -0.00003 -0.00003 0.77029 A66 0.77045 0.00000 0.00000 -0.00031 -0.00031 0.77014 A67 2.13855 -0.00001 0.00000 0.00002 0.00002 2.13858 A68 1.03754 -0.00001 0.00000 -0.00006 -0.00006 1.03748 A69 0.95660 -0.00002 0.00000 -0.00043 -0.00043 0.95617 A70 1.86604 0.00000 0.00000 0.00023 0.00023 1.86627 A71 1.51643 -0.00001 0.00000 -0.00056 -0.00056 1.51586 A72 1.67897 0.00003 0.00000 0.00084 0.00084 1.67980 A73 1.86592 0.00001 0.00000 0.00051 0.00051 1.86643 A74 1.51566 -0.00001 0.00000 0.00072 0.00072 1.51638 A75 2.10221 0.00004 0.00000 0.00199 0.00199 2.10419 A76 2.06333 -0.00002 0.00000 -0.00096 -0.00096 2.06237 A77 2.06333 -0.00001 0.00000 -0.00078 -0.00078 2.06255 A78 0.85185 0.00001 0.00000 -0.00022 -0.00022 0.85162 A79 0.85949 -0.00001 0.00000 -0.00046 -0.00046 0.85903 A80 2.28822 -0.00001 0.00000 -0.00034 -0.00034 2.28788 A81 0.76067 0.00001 0.00000 0.00003 0.00003 0.76070 A82 2.22241 0.00001 0.00000 0.00014 0.00014 2.22255 A83 1.51955 -0.00002 0.00000 0.00086 0.00086 1.52041 A84 1.43601 0.00001 0.00000 -0.00079 -0.00078 1.43523 A85 1.49385 0.00000 0.00000 -0.00065 -0.00065 1.49320 A86 2.14072 0.00001 0.00000 -0.00016 -0.00016 2.14057 A87 2.07694 0.00002 0.00000 0.00049 0.00048 2.07743 A88 2.07487 -0.00003 0.00000 -0.00062 -0.00062 2.07425 A89 1.98639 0.00000 0.00000 -0.00004 -0.00004 1.98635 D1 0.62479 0.00001 0.00000 0.00138 0.00138 0.62617 D2 -2.87111 0.00001 0.00000 0.00035 0.00035 -2.87076 D3 1.38823 0.00002 0.00000 0.00090 0.00090 1.38913 D4 1.74421 0.00001 0.00000 0.00048 0.00048 1.74469 D5 -3.10277 0.00002 0.00000 0.00077 0.00077 -3.10201 D6 -0.31549 0.00001 0.00000 -0.00026 -0.00026 -0.31575 D7 -2.33933 0.00002 0.00000 0.00028 0.00028 -2.33905 D8 -1.98335 0.00001 0.00000 -0.00014 -0.00014 -1.98349 D9 -1.17429 0.00000 0.00000 -0.00059 -0.00059 -1.17488 D10 1.61300 -0.00001 0.00000 -0.00162 -0.00162 1.61138 D11 -0.41084 0.00000 0.00000 -0.00107 -0.00107 -0.41191 D12 -0.05486 -0.00001 0.00000 -0.00149 -0.00149 -0.05635 D13 2.55006 0.00000 0.00000 -0.00070 -0.00070 2.54935 D14 3.00905 0.00000 0.00000 -0.00092 -0.00092 3.00813 D15 2.15498 0.00001 0.00000 0.00082 0.00082 2.15580 D16 -1.98364 -0.00001 0.00000 0.00031 0.00031 -1.98334 D17 2.07114 0.00001 0.00000 0.00002 0.00002 2.07116 D18 2.53014 0.00001 0.00000 -0.00020 -0.00020 2.52994 D19 1.67606 0.00002 0.00000 0.00155 0.00155 1.67761 D20 -2.46256 0.00001 0.00000 0.00103 0.00103 -2.46153 D21 3.09959 0.00001 0.00000 -0.00020 -0.00020 3.09939 D22 -2.72460 0.00001 0.00000 -0.00042 -0.00042 -2.72502 D23 2.70451 0.00002 0.00000 0.00132 0.00132 2.70583 D24 -1.43411 0.00001 0.00000 0.00081 0.00081 -1.43330 D25 3.10371 -0.00002 0.00000 -0.00196 -0.00196 3.10175 D26 -0.62390 -0.00001 0.00000 -0.00282 -0.00282 -0.62672 D27 0.49315 0.00001 0.00000 -0.00009 -0.00009 0.49306 D28 1.17605 0.00000 0.00000 -0.00200 -0.00200 1.17406 D29 0.31641 -0.00001 0.00000 -0.00092 -0.00092 0.31549 D30 2.87198 -0.00001 0.00000 -0.00177 -0.00177 2.87021 D31 -2.29415 0.00001 0.00000 0.00095 0.00095 -2.29320 D32 -1.61125 0.00000 0.00000 -0.00095 -0.00095 -1.61220 D33 2.34072 -0.00002 0.00000 -0.00217 -0.00217 2.33855 D34 -1.38690 -0.00002 0.00000 -0.00302 -0.00302 -1.38992 D35 -0.26984 0.00000 0.00000 -0.00030 -0.00030 -0.27014 D36 0.41306 -0.00001 0.00000 -0.00220 -0.00220 0.41086 D37 1.98509 -0.00001 0.00000 -0.00220 -0.00220 1.98289 D38 -1.74252 -0.00001 0.00000 -0.00306 -0.00306 -1.74558 D39 -0.62547 0.00001 0.00000 -0.00033 -0.00033 -0.62580 D40 0.05743 0.00000 0.00000 -0.00224 -0.00224 0.05520 D41 1.67684 0.00000 0.00000 0.00007 0.00007 1.67691 D42 2.70497 0.00001 0.00000 0.00037 0.00037 2.70534 D43 2.15545 0.00001 0.00000 0.00011 0.00011 2.15556 D44 -2.46235 0.00000 0.00000 -0.00040 -0.00040 -2.46275 D45 -1.43421 0.00000 0.00000 -0.00010 -0.00010 -1.43431 D46 -1.98374 0.00000 0.00000 -0.00036 -0.00036 -1.98410 D47 2.07183 0.00000 0.00000 -0.00103 -0.00103 2.07079 D48 3.09996 0.00001 0.00000 -0.00073 -0.00073 3.09923 D49 2.55043 0.00001 0.00000 -0.00099 -0.00099 2.54945 D50 2.53093 -0.00001 0.00000 -0.00135 -0.00134 2.52958 D51 -2.72412 0.00000 0.00000 -0.00104 -0.00104 -2.72517 D52 3.00954 0.00000 0.00000 -0.00130 -0.00130 3.00823 D53 -2.41961 -0.00001 0.00000 -0.00010 -0.00010 -2.41971 D54 2.41950 0.00001 0.00000 0.00032 0.00032 2.41982 D55 3.14070 0.00001 0.00000 0.00146 0.00146 -3.14103 D56 -1.69700 -0.00001 0.00000 -0.00081 -0.00081 -1.69781 D57 -3.14107 0.00000 0.00000 -0.00039 -0.00039 -3.14146 D58 -2.41988 0.00000 0.00000 0.00075 0.00075 -2.41912 D59 -3.14051 -0.00001 0.00000 -0.00188 -0.00188 3.14079 D60 1.69860 0.00000 0.00000 -0.00146 -0.00146 1.69714 D61 2.41980 0.00000 0.00000 -0.00032 -0.00032 2.41947 D62 0.90348 -0.00001 0.00000 -0.00063 -0.00063 0.90285 D63 -2.70422 -0.00001 0.00000 -0.00140 -0.00140 -2.70562 D64 -1.67621 0.00000 0.00000 -0.00102 -0.00102 -1.67723 D65 -2.15701 0.00000 0.00000 0.00186 0.00186 -2.15515 D66 1.43489 -0.00001 0.00000 -0.00083 -0.00083 1.43406 D67 2.46290 0.00000 0.00000 -0.00045 -0.00045 2.46245 D68 1.98210 0.00000 0.00000 0.00243 0.00243 1.98453 D69 -3.09797 -0.00001 0.00000 -0.00222 -0.00222 -3.10019 D70 -2.06995 0.00000 0.00000 -0.00185 -0.00185 -2.07180 D71 -2.55076 -0.00001 0.00000 0.00103 0.00103 -2.54972 D72 2.72621 -0.00001 0.00000 -0.00196 -0.00196 2.72425 D73 -2.52896 0.00000 0.00000 -0.00158 -0.00158 -2.53054 D74 -3.00976 0.00000 0.00000 0.00130 0.00130 -3.00846 D75 2.02910 0.00000 0.00000 0.00000 0.00000 2.02911 D76 -2.55114 0.00002 0.00000 0.00213 0.00213 -2.54901 D77 -3.00991 0.00002 0.00000 0.00200 0.00200 -3.00791 D78 -2.15730 0.00001 0.00000 0.00257 0.00257 -2.15473 D79 -3.09793 -0.00002 0.00000 -0.00221 -0.00221 -3.10014 D80 2.72649 -0.00002 0.00000 -0.00234 -0.00234 2.72415 D81 -2.70408 -0.00002 0.00000 -0.00177 -0.00177 -2.70586 D82 -2.06963 -0.00001 0.00000 -0.00219 -0.00219 -2.07182 D83 -2.52840 -0.00001 0.00000 -0.00232 -0.00232 -2.53072 D84 -1.67579 -0.00002 0.00000 -0.00175 -0.00175 -1.67754 D85 2.03042 0.00000 0.00000 -0.00164 -0.00164 2.02878 D86 0.90189 0.00000 0.00000 0.00135 0.00135 0.90325 D87 -0.41112 0.00002 0.00000 -0.00007 -0.00007 -0.41119 D88 -0.05536 0.00002 0.00000 -0.00016 -0.00016 -0.05552 D89 -1.17409 0.00001 0.00000 0.00003 0.00003 -1.17405 D90 1.61337 0.00001 0.00000 0.00064 0.00064 1.61400 D91 1.38791 0.00002 0.00000 0.00035 0.00035 1.38826 D92 1.74367 0.00002 0.00000 0.00027 0.00027 1.74393 D93 0.62495 0.00000 0.00000 0.00046 0.00046 0.62541 D94 -2.87079 0.00001 0.00000 0.00107 0.00107 -2.86972 D95 -2.34015 0.00002 0.00000 0.00053 0.00053 -2.33963 D96 -1.98439 0.00002 0.00000 0.00044 0.00044 -1.98395 D97 -3.10312 0.00000 0.00000 0.00063 0.00063 -3.10248 D98 -0.31566 0.00001 0.00000 0.00124 0.00124 -0.31443 D99 0.41355 -0.00002 0.00000 -0.00354 -0.00354 0.41001 D100 2.34100 -0.00001 0.00000 -0.00160 -0.00161 2.33939 D101 -1.38700 -0.00002 0.00000 -0.00193 -0.00193 -1.38893 D102 0.05824 -0.00003 0.00000 -0.00414 -0.00414 0.05410 D103 1.98569 -0.00002 0.00000 -0.00220 -0.00220 1.98349 D104 -1.74230 -0.00002 0.00000 -0.00253 -0.00253 -1.74483 D105 1.17599 -0.00001 0.00000 -0.00275 -0.00275 1.17324 D106 3.10344 0.00000 0.00000 -0.00081 -0.00081 3.10263 D107 -0.62455 0.00000 0.00000 -0.00114 -0.00114 -0.62569 D108 -1.61147 -0.00001 0.00000 -0.00332 -0.00332 -1.61478 D109 0.31599 0.00000 0.00000 -0.00138 -0.00138 0.31461 D110 2.87118 -0.00001 0.00000 -0.00171 -0.00171 2.86947 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004010 0.001800 NO RMS Displacement 0.000730 0.001200 YES Predicted change in Energy=-1.071228D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569779 -2.920722 0.524212 2 6 0 0.552727 -2.108857 0.629492 3 1 0 -0.454854 -3.982245 0.643208 4 1 0 -1.518913 -2.545309 0.864816 5 6 0 1.784619 -2.543632 0.156695 6 1 0 0.404364 -1.051763 0.763644 7 1 0 2.629938 -1.880677 0.216976 8 1 0 2.040027 -3.582561 0.254257 9 6 0 -0.877662 -2.946344 -1.472617 10 6 0 0.354029 -3.380949 -1.945317 11 1 0 -1.132671 -1.907305 -1.568621 12 1 0 -1.723412 -3.608695 -1.533699 13 6 0 1.476999 -2.570154 -1.840123 14 1 0 0.501566 -4.438011 -2.081365 15 1 0 2.425843 -2.945587 -2.181363 16 1 0 1.362707 -1.508639 -1.958461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389326 0.000000 3 H 1.074337 2.127203 0.000000 4 H 1.076012 2.130155 1.801699 0.000000 5 C 2.412561 1.389289 2.705834 3.378574 0.000000 6 H 2.121152 1.075851 3.056221 2.437193 2.121123 7 H 3.378502 2.130034 3.756888 4.251400 1.075969 8 H 2.705918 2.127127 2.556455 3.756958 1.074301 9 C 2.020588 2.676987 2.393444 2.456751 3.147153 10 C 2.676528 2.878773 2.777825 3.478944 2.676964 11 H 2.392449 2.777209 3.107572 2.545162 3.448508 12 H 2.457474 3.479902 2.547097 2.631632 4.037087 13 C 3.146789 2.676952 3.448622 4.036435 2.020548 14 H 3.199841 3.574398 2.923314 4.042851 3.200595 15 H 4.036646 3.479883 4.165487 5.000053 2.457489 16 H 3.448499 2.777378 4.023797 4.165251 2.392301 6 7 8 9 10 6 H 0.000000 7 H 2.437032 0.000000 8 H 3.056109 1.801608 0.000000 9 C 3.199045 4.036537 3.449605 0.000000 10 C 3.572969 3.479380 2.778733 1.389025 0.000000 11 H 2.921282 4.164888 4.024349 1.074173 2.126924 12 H 4.042662 5.000257 4.166647 1.075980 2.130038 13 C 3.199322 2.456889 2.393407 2.412677 1.389070 14 H 4.423822 4.043797 2.924686 2.120829 1.075945 15 H 4.043020 2.632056 2.546926 3.378679 2.130181 16 H 2.921817 2.544958 3.107416 2.705974 2.126769 11 12 13 14 15 11 H 0.000000 12 H 1.801367 0.000000 13 C 2.706190 3.378624 0.000000 14 H 3.055832 2.436849 2.120981 0.000000 15 H 3.757194 4.251529 1.075964 2.437246 0.000000 16 H 2.556917 3.756966 1.074188 3.055796 1.801322 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.974628 -1.208128 -0.256876 2 6 0 1.412469 -0.002841 0.277732 3 1 0 0.821477 -1.279501 -1.317842 4 1 0 1.296043 -2.128348 0.198853 5 6 0 0.979688 1.204428 -0.256427 6 1 0 1.803407 -0.003842 1.280040 7 1 0 1.304792 2.123043 0.199823 8 1 0 0.827339 1.276947 -1.317396 9 6 0 -0.979614 -1.204403 0.256644 10 6 0 -1.412279 0.002682 -0.277338 11 1 0 -0.825699 -1.276755 1.317268 12 1 0 -1.305373 -2.123220 -0.198757 13 6 0 -0.974751 1.208269 0.256183 14 1 0 -1.805117 0.003176 -1.279004 15 1 0 -1.296813 2.128301 -0.199357 16 1 0 -0.820903 1.280157 1.316864 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902542 4.0336438 2.4713080 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 231.7551428101 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) = -231.619321713 A.U. after 11 cycles Convg = 0.2266D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074354 0.000004299 0.000084605 2 6 -0.000080895 0.000086889 -0.000082445 3 1 -0.000055356 0.000045168 -0.000097896 4 1 0.000018848 -0.000028552 0.000027058 5 6 -0.000048012 -0.000053655 0.000068280 6 1 -0.000005204 0.000012994 0.000000972 7 1 0.000027987 -0.000012366 0.000020141 8 1 0.000009923 0.000023131 -0.000116881 9 6 -0.000054545 0.000123348 0.000075579 10 6 0.000078549 -0.000505488 -0.000184140 11 1 -0.000026910 0.000067285 0.000055673 12 1 0.000014979 -0.000020293 -0.000004973 13 6 0.000004155 0.000190021 0.000048645 14 1 0.000013048 0.000037401 0.000057686 15 1 -0.000007956 -0.000044655 -0.000003352 16 1 0.000037033 0.000074470 0.000051047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505488 RMS 0.000097826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097474 RMS 0.000019884 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 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02617 -0.00018 0.00454 0.00641 0.00750 Eigenvalues --- 0.00828 0.00907 0.00941 0.01086 0.01100 Eigenvalues --- 0.01164 0.01170 0.01240 0.01349 0.01405 Eigenvalues --- 0.01570 0.01707 0.01954 0.02208 0.02665 Eigenvalues --- 0.03205 0.03522 0.03750 0.04679 0.05518 Eigenvalues --- 0.05534 0.06199 0.07007 0.16816 0.22188 Eigenvalues --- 0.22516 0.25723 0.25921 0.26115 0.26840 Eigenvalues --- 0.28454 0.31078 0.31271 0.31554 0.32289 Eigenvalues --- 0.33188 0.39091 Eigenvectors required to have negative eigenvalues: R4 R21 R17 R24 R25 1 -0.30518 0.30045 -0.18250 0.16978 0.16944 R6 R23 R27 R7 R15 1 -0.16808 0.16595 0.15222 -0.14940 -0.14931 RFO step: Lambda0=2.485676510D-09 Lambda=-1.82553071D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.763 Iteration 1 RMS(Cart)= 0.02461309 RMS(Int)= 0.00097086 Iteration 2 RMS(Cart)= 0.00046956 RMS(Int)= 0.00060725 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00060725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62545 -0.00005 0.00000 0.00442 0.00498 2.63043 R2 2.03020 0.00000 0.00000 0.00185 0.00191 2.03211 R3 2.03337 -0.00001 0.00000 -0.00189 -0.00186 2.03151 R4 3.81836 -0.00001 0.00000 0.02427 0.02453 3.84289 R5 5.05791 0.00004 0.00000 0.00412 0.00374 5.06164 R6 4.52107 0.00000 0.00000 0.01861 0.01883 4.53990 R7 4.64395 0.00000 0.00000 0.02414 0.02466 4.66861 R8 2.62538 -0.00001 0.00000 0.00015 0.00185 2.62722 R9 2.03306 0.00001 0.00000 -0.00091 -0.00091 2.03215 R10 5.05877 -0.00001 0.00000 0.05044 0.05058 5.10936 R11 5.44009 0.00006 0.00000 -0.00616 -0.00607 5.43402 R12 5.24816 0.00000 0.00000 0.07693 0.07680 5.32497 R13 5.05871 0.00000 0.00000 0.00278 0.00115 5.05986 R14 5.24848 0.00001 0.00000 -0.03233 -0.03269 5.21580 R15 4.52295 -0.00005 0.00000 -0.00058 -0.00032 4.52263 R16 5.24933 -0.00001 0.00000 0.00699 0.00654 5.25587 R17 4.64259 -0.00001 0.00000 0.03048 0.03049 4.67307 R18 2.03329 0.00002 0.00000 -0.00222 -0.00219 2.03110 R19 2.03014 0.00001 0.00000 0.00319 0.00380 2.03394 R20 5.05873 0.00003 0.00000 -0.05035 -0.05059 5.00814 R21 3.81828 -0.00001 0.00000 0.01912 0.01874 3.83702 R22 6.04825 0.00000 0.00000 -0.12599 -0.12729 5.92096 R23 4.64398 0.00000 0.00000 -0.00572 -0.00584 4.63814 R24 4.52079 0.00000 0.00000 0.05395 0.05384 4.57464 R25 4.64285 -0.00001 0.00000 0.02587 0.02699 4.66984 R26 5.25105 -0.00002 0.00000 -0.14264 -0.14296 5.10808 R27 4.52288 -0.00004 0.00000 0.00399 0.00402 4.52690 R28 2.62488 0.00010 0.00000 -0.01092 -0.01028 2.61459 R29 2.02989 0.00005 0.00000 -0.00406 -0.00415 2.02575 R30 2.03331 0.00000 0.00000 -0.00074 -0.00083 2.03248 R31 2.62496 0.00008 0.00000 -0.00941 -0.00818 2.61678 R32 2.03324 -0.00005 0.00000 0.00210 0.00283 2.03607 R33 2.03328 0.00001 0.00000 -0.00046 0.00029 2.03357 R34 2.02992 0.00004 0.00000 -0.00223 -0.00181 2.02811 A1 2.07438 0.00003 0.00000 -0.01669 -0.01663 2.05775 A2 2.07695 -0.00001 0.00000 0.01242 0.01241 2.08936 A3 2.22224 0.00001 0.00000 0.01024 0.00963 2.23187 A4 1.98671 -0.00002 0.00000 0.00013 0.00009 1.98680 A5 2.14194 -0.00001 0.00000 -0.01747 -0.01746 2.12448 A6 1.43675 -0.00003 0.00000 -0.01657 -0.01650 1.42025 A7 2.28697 0.00002 0.00000 0.00294 0.00284 2.28982 A8 1.49229 -0.00001 0.00000 0.00364 0.00360 1.49589 A9 1.51944 0.00000 0.00000 0.01158 0.01150 1.53093 A10 0.85916 0.00003 0.00000 -0.00835 -0.00814 0.85103 A11 0.85163 0.00001 0.00000 -0.00140 -0.00135 0.85028 A12 0.76063 0.00001 0.00000 -0.00401 -0.00405 0.75658 A13 2.10337 -0.00001 0.00000 -0.01302 -0.01334 2.09002 A14 2.06258 0.00000 0.00000 0.01041 0.01046 2.07304 A15 1.67936 0.00001 0.00000 0.00202 0.00151 1.68087 A16 1.86638 0.00002 0.00000 -0.01702 -0.01784 1.84854 A17 2.06259 0.00001 0.00000 0.00525 0.00543 2.06802 A18 1.67967 0.00001 0.00000 -0.02003 -0.02045 1.65922 A19 1.86656 0.00002 0.00000 -0.01444 -0.01512 1.85144 A20 1.90882 0.00000 0.00000 0.03273 0.03268 1.94150 A21 2.13672 0.00002 0.00000 0.01637 0.01623 2.15295 A22 1.51446 -0.00001 0.00000 0.03871 0.03867 1.55314 A23 1.90918 0.00000 0.00000 -0.00954 -0.00952 1.89966 A24 1.51483 -0.00001 0.00000 -0.00971 -0.00898 1.50585 A25 0.93496 0.00002 0.00000 -0.00753 -0.00739 0.92756 A26 1.03764 0.00003 0.00000 -0.01315 -0.01295 1.02469 A27 0.77026 0.00003 0.00000 -0.01038 -0.01031 0.75995 A28 0.77018 0.00003 0.00000 -0.00240 -0.00202 0.76816 A29 1.03777 0.00003 0.00000 -0.01751 -0.01743 1.02034 A30 0.95672 0.00003 0.00000 -0.02292 -0.02274 0.93398 A31 2.07686 -0.00001 0.00000 0.01986 0.01950 2.09637 A32 2.07436 0.00004 0.00000 -0.01371 -0.01342 2.06093 A33 1.63859 0.00001 0.00000 0.02930 0.02953 1.66811 A34 2.22223 0.00001 0.00000 -0.00400 -0.00639 2.21584 A35 1.98667 -0.00002 0.00000 -0.00110 -0.00099 1.98568 A36 2.28705 0.00001 0.00000 0.01584 0.01438 2.30143 A37 2.37288 0.00001 0.00000 -0.00817 -0.01104 2.36185 A38 1.51986 0.00000 0.00000 -0.02856 -0.02702 1.49284 A39 1.49224 -0.00002 0.00000 0.04704 0.04808 1.54032 A40 1.14441 -0.00001 0.00000 -0.06245 -0.06214 1.08227 A41 1.43658 -0.00003 0.00000 0.02301 0.02417 1.46076 A42 2.14196 -0.00001 0.00000 -0.00933 -0.01185 2.13011 A43 0.85160 0.00001 0.00000 0.00932 0.00967 0.86127 A44 0.85902 0.00003 0.00000 -0.00353 -0.00328 0.85573 A45 0.70771 0.00002 0.00000 0.02397 0.02435 0.73206 A46 0.85331 0.00001 0.00000 0.02286 0.02371 0.87702 A47 1.12311 0.00003 0.00000 0.01332 0.01370 1.13680 A48 0.76063 0.00001 0.00000 -0.00260 -0.00258 0.75805 A49 0.85905 0.00000 0.00000 -0.00931 -0.00926 0.84979 A50 0.85169 -0.00001 0.00000 -0.00414 -0.00403 0.84766 A51 2.28784 -0.00001 0.00000 -0.00577 -0.00577 2.28206 A52 0.76076 0.00000 0.00000 -0.00280 -0.00284 0.75792 A53 2.14075 -0.00001 0.00000 -0.00009 -0.00018 2.14058 A54 1.49333 -0.00001 0.00000 -0.00467 -0.00452 1.48881 A55 2.22221 -0.00001 0.00000 -0.00945 -0.01010 2.21211 A56 1.43555 -0.00001 0.00000 -0.00173 -0.00166 1.43389 A57 1.52011 0.00001 0.00000 0.00831 0.00848 1.52859 A58 2.07458 0.00004 0.00000 -0.01297 -0.01279 2.06179 A59 2.07724 -0.00003 0.00000 0.01222 0.01205 2.08930 A60 1.98643 0.00000 0.00000 0.00270 0.00286 1.98929 A61 0.93499 -0.00002 0.00000 0.00174 0.00207 0.93706 A62 1.03740 0.00000 0.00000 0.00154 0.00175 1.03915 A63 1.67981 -0.00004 0.00000 0.00480 0.00364 1.68344 A64 1.91020 0.00001 0.00000 -0.00853 -0.00855 1.90165 A65 0.77029 -0.00001 0.00000 -0.00276 -0.00265 0.76764 A66 0.77014 0.00000 0.00000 0.00751 0.00769 0.77783 A67 2.13858 0.00000 0.00000 -0.03110 -0.03136 2.10721 A68 1.03748 -0.00001 0.00000 -0.00543 -0.00519 1.03229 A69 0.95617 0.00001 0.00000 -0.01063 -0.01041 0.94576 A70 1.86627 -0.00002 0.00000 0.01497 0.01402 1.88029 A71 1.51586 0.00001 0.00000 -0.00909 -0.00891 1.50695 A72 1.67980 -0.00004 0.00000 0.02344 0.02353 1.70334 A73 1.86643 -0.00001 0.00000 0.01215 0.01143 1.87786 A74 1.51638 0.00000 0.00000 -0.05875 -0.05868 1.45770 A75 2.10419 -0.00006 0.00000 0.00587 0.00462 2.10881 A76 2.06237 0.00002 0.00000 -0.00037 -0.00015 2.06223 A77 2.06255 0.00003 0.00000 -0.00522 -0.00431 2.05824 A78 0.85162 0.00000 0.00000 0.00263 0.00292 0.85454 A79 0.85903 0.00001 0.00000 -0.00367 -0.00295 0.85608 A80 2.28788 0.00000 0.00000 -0.01148 -0.01248 2.27540 A81 0.76070 0.00000 0.00000 -0.00286 -0.00282 0.75788 A82 2.22255 0.00000 0.00000 -0.03313 -0.03537 2.18718 A83 1.52041 0.00001 0.00000 -0.04412 -0.04306 1.47735 A84 1.43523 -0.00002 0.00000 0.05919 0.05977 1.49500 A85 1.49320 -0.00002 0.00000 0.01939 0.02049 1.51368 A86 2.14057 0.00000 0.00000 0.03013 0.02787 2.16844 A87 2.07743 -0.00004 0.00000 0.01972 0.01959 2.09702 A88 2.07425 0.00004 0.00000 -0.01291 -0.01243 2.06181 A89 1.98635 0.00000 0.00000 0.00653 0.00601 1.99236 D1 0.62617 -0.00002 0.00000 0.01107 0.01120 0.63737 D2 -2.87076 -0.00001 0.00000 0.02054 0.02045 -2.85031 D3 1.38913 -0.00002 0.00000 0.02667 0.02688 1.41601 D4 1.74469 -0.00001 0.00000 0.03802 0.03771 1.78240 D5 -3.10201 -0.00002 0.00000 0.00352 0.00364 -3.09837 D6 -0.31575 -0.00001 0.00000 0.01298 0.01288 -0.30287 D7 -2.33905 -0.00002 0.00000 0.01912 0.01931 -2.31973 D8 -1.98349 -0.00001 0.00000 0.03047 0.03014 -1.95334 D9 -1.17488 -0.00002 0.00000 0.04288 0.04331 -1.13157 D10 1.61138 0.00000 0.00000 0.05235 0.05256 1.66394 D11 -0.41191 -0.00001 0.00000 0.05849 0.05899 -0.35293 D12 -0.05635 -0.00001 0.00000 0.06984 0.06982 0.01346 D13 2.54935 0.00000 0.00000 0.01714 0.01739 2.56674 D14 3.00813 0.00000 0.00000 0.02896 0.02905 3.03718 D15 2.15580 -0.00001 0.00000 -0.03272 -0.03318 2.12262 D16 -1.98334 0.00000 0.00000 -0.03926 -0.03927 -2.02260 D17 2.07116 -0.00001 0.00000 0.04348 0.04371 2.11487 D18 2.52994 -0.00001 0.00000 0.05530 0.05537 2.58531 D19 1.67761 -0.00003 0.00000 -0.00639 -0.00686 1.67074 D20 -2.46153 -0.00001 0.00000 -0.01293 -0.01295 -2.47448 D21 3.09939 -0.00001 0.00000 0.04267 0.04269 -3.14111 D22 -2.72502 -0.00001 0.00000 0.05450 0.05435 -2.67067 D23 2.70583 -0.00003 0.00000 -0.00719 -0.00788 2.69795 D24 -1.43330 -0.00002 0.00000 -0.01373 -0.01397 -1.44727 D25 3.10175 0.00002 0.00000 0.03659 0.03623 3.13798 D26 -0.62672 0.00002 0.00000 0.04546 0.04520 -0.58152 D27 0.49306 0.00000 0.00000 -0.00725 -0.00717 0.48590 D28 1.17406 0.00002 0.00000 0.06360 0.06345 1.23751 D29 0.31549 0.00000 0.00000 0.02610 0.02599 0.34148 D30 2.87021 0.00001 0.00000 0.03496 0.03496 2.90517 D31 -2.29320 -0.00001 0.00000 -0.01774 -0.01740 -2.31060 D32 -1.61220 0.00000 0.00000 0.05311 0.05322 -1.55898 D33 2.33855 0.00001 0.00000 0.05429 0.05388 2.39243 D34 -1.38992 0.00002 0.00000 0.06315 0.06285 -1.32706 D35 -0.27014 0.00000 0.00000 0.01045 0.01049 -0.25965 D36 0.41086 0.00001 0.00000 0.08130 0.08111 0.49197 D37 1.98289 0.00001 0.00000 0.06583 0.06534 2.04823 D38 -1.74558 0.00001 0.00000 0.07470 0.07431 -1.67127 D39 -0.62580 -0.00001 0.00000 0.02200 0.02194 -0.60386 D40 0.05520 0.00001 0.00000 0.09284 0.09256 0.14776 D41 1.67691 -0.00001 0.00000 -0.00678 -0.00651 1.67039 D42 2.70534 -0.00001 0.00000 -0.00408 -0.00392 2.70142 D43 2.15556 -0.00002 0.00000 -0.03713 -0.03700 2.11856 D44 -2.46275 0.00000 0.00000 0.00098 0.00098 -2.46177 D45 -1.43431 0.00001 0.00000 0.00368 0.00357 -1.43074 D46 -1.98410 -0.00001 0.00000 -0.02937 -0.02951 -2.01360 D47 2.07079 0.00000 0.00000 0.03718 0.03764 2.10844 D48 3.09923 0.00000 0.00000 0.03988 0.04023 3.13946 D49 2.54945 -0.00001 0.00000 0.00684 0.00716 2.55660 D50 2.52958 0.00000 0.00000 0.04384 0.04435 2.57393 D51 -2.72517 0.00000 0.00000 0.04654 0.04694 -2.67823 D52 3.00823 -0.00001 0.00000 0.01349 0.01386 3.02210 D53 -2.41971 0.00001 0.00000 -0.01752 -0.01767 -2.43738 D54 2.41982 -0.00001 0.00000 0.00484 0.00449 2.42431 D55 -3.14103 0.00000 0.00000 -0.05928 -0.05907 3.08309 D56 -1.69781 0.00001 0.00000 0.02252 0.02263 -1.67518 D57 -3.14146 -0.00001 0.00000 0.04488 0.04479 -3.09667 D58 -2.41912 0.00000 0.00000 -0.01924 -0.01877 -2.43789 D59 3.14079 0.00001 0.00000 0.04985 0.05021 -3.09219 D60 1.69714 -0.00001 0.00000 0.07221 0.07237 1.76951 D61 2.41947 0.00000 0.00000 0.00809 0.00881 2.42828 D62 0.90285 0.00000 0.00000 0.02005 0.02023 0.92308 D63 -2.70562 0.00001 0.00000 0.03760 0.03762 -2.66800 D64 -1.67723 0.00001 0.00000 0.03415 0.03370 -1.64353 D65 -2.15515 0.00002 0.00000 -0.06728 -0.06746 -2.22261 D66 1.43406 -0.00001 0.00000 0.02837 0.02860 1.46265 D67 2.46245 0.00000 0.00000 0.02492 0.02468 2.48713 D68 1.98453 0.00001 0.00000 -0.07651 -0.07648 1.90805 D69 -3.10019 0.00000 0.00000 0.07457 0.07493 -3.02527 D70 -2.07180 0.00000 0.00000 0.07112 0.07101 -2.00079 D71 -2.54972 0.00002 0.00000 -0.03032 -0.03015 -2.57987 D72 2.72425 0.00000 0.00000 0.07532 0.07575 2.80000 D73 -2.53054 0.00000 0.00000 0.07187 0.07183 -2.45871 D74 -3.00846 0.00002 0.00000 -0.02956 -0.02932 -3.03779 D75 2.02911 0.00000 0.00000 -0.02604 -0.02615 2.00296 D76 -2.54901 0.00000 0.00000 -0.05279 -0.05329 -2.60230 D77 -3.00791 0.00000 0.00000 -0.05549 -0.05590 -3.06381 D78 -2.15473 0.00001 0.00000 -0.08311 -0.08403 -2.23876 D79 -3.10014 0.00002 0.00000 0.06336 0.06378 -3.03636 D80 2.72415 0.00002 0.00000 0.06066 0.06117 2.78532 D81 -2.70586 0.00003 0.00000 0.03304 0.03304 -2.67282 D82 -2.07182 0.00001 0.00000 0.05699 0.05705 -2.01478 D83 -2.53072 0.00002 0.00000 0.05429 0.05444 -2.47628 D84 -1.67754 0.00002 0.00000 0.02667 0.02631 -1.65124 D85 2.02878 0.00000 0.00000 0.06828 0.06834 2.09713 D86 0.90325 0.00000 0.00000 -0.04770 -0.04792 0.85533 D87 -0.41119 -0.00002 0.00000 0.04907 0.04892 -0.36227 D88 -0.05552 -0.00003 0.00000 0.06789 0.06770 0.01218 D89 -1.17405 -0.00001 0.00000 0.00497 0.00478 -1.16927 D90 1.61400 -0.00003 0.00000 0.00477 0.00441 1.61841 D91 1.38826 -0.00001 0.00000 0.02770 0.02779 1.41605 D92 1.74393 -0.00002 0.00000 0.04652 0.04657 1.79050 D93 0.62541 0.00000 0.00000 -0.01640 -0.01635 0.60906 D94 -2.86972 -0.00002 0.00000 -0.01660 -0.01673 -2.88645 D95 -2.33963 0.00000 0.00000 0.03214 0.03255 -2.30708 D96 -1.98395 -0.00001 0.00000 0.05096 0.05133 -1.93263 D97 -3.10248 0.00001 0.00000 -0.01196 -0.01159 -3.11407 D98 -0.31443 0.00000 0.00000 -0.01217 -0.01197 -0.32639 D99 0.41001 0.00003 0.00000 0.09329 0.09157 0.50158 D100 2.33939 0.00000 0.00000 0.01666 0.01600 2.35540 D101 -1.38893 0.00002 0.00000 0.04319 0.04260 -1.34633 D102 0.05410 0.00004 0.00000 0.09820 0.09683 0.15093 D103 1.98349 0.00001 0.00000 0.02157 0.02126 2.00475 D104 -1.74483 0.00003 0.00000 0.04810 0.04785 -1.69698 D105 1.17324 0.00002 0.00000 0.10314 0.10152 1.27476 D106 3.10263 -0.00001 0.00000 0.02651 0.02595 3.12858 D107 -0.62569 0.00000 0.00000 0.05304 0.05255 -0.57315 D108 -1.61478 0.00003 0.00000 0.10238 0.10108 -1.51370 D109 0.31461 0.00000 0.00000 0.02575 0.02551 0.34012 D110 2.86947 0.00002 0.00000 0.05228 0.05210 2.92157 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.146836 0.001800 NO RMS Displacement 0.024681 0.001200 NO Predicted change in Energy=-3.223878D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574000 -2.892802 0.526098 2 6 0 0.563570 -2.097702 0.632442 3 1 0 -0.460499 -3.953871 0.658839 4 1 0 -1.522915 -2.512433 0.858613 5 6 0 1.781540 -2.568761 0.155479 6 1 0 0.443445 -1.038591 0.774817 7 1 0 2.662936 -1.958379 0.231590 8 1 0 1.977982 -3.624825 0.223240 9 6 0 -0.875326 -2.970996 -1.483503 10 6 0 0.367277 -3.380318 -1.933724 11 1 0 -1.142403 -1.939927 -1.604756 12 1 0 -1.709925 -3.647530 -1.533888 13 6 0 1.464599 -2.539862 -1.849890 14 1 0 0.548022 -4.437541 -2.036157 15 1 0 2.428574 -2.873760 -2.192372 16 1 0 1.302653 -1.484152 -1.955098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391962 0.000000 3 H 1.075347 2.120089 0.000000 4 H 1.075028 2.139293 1.801771 0.000000 5 C 2.406435 1.390267 2.683029 3.378904 0.000000 6 H 2.129590 1.075368 3.054411 2.458822 2.124970 7 H 3.381958 2.141829 3.731002 4.268663 1.074811 8 H 2.672115 2.121347 2.498842 3.727921 1.076315 9 C 2.033570 2.703755 2.393273 2.472885 3.147537 10 C 2.678507 2.875560 2.781288 3.481838 2.650195 11 H 2.402413 2.817852 3.105612 2.557487 3.470346 12 H 2.470523 3.501962 2.542236 2.654710 4.025920 13 C 3.150519 2.677561 3.463978 4.032614 2.030465 14 H 3.195357 3.549157 2.917886 4.046544 3.133237 15 H 4.050419 3.472763 4.200332 5.005330 2.454400 16 H 3.415034 2.760082 4.005108 4.118030 2.420794 6 7 8 9 10 6 H 0.000000 7 H 2.463178 0.000000 8 H 3.057392 1.801742 0.000000 9 C 3.251670 4.060325 3.388485 0.000000 10 C 3.581297 3.461293 2.703082 1.383584 0.000000 11 H 2.998281 4.225294 3.989643 1.071978 2.112364 12 H 4.095570 5.009198 4.085178 1.075543 2.132144 13 C 3.191498 2.471173 2.395532 2.407356 1.384742 14 H 4.411959 3.970112 2.794668 2.117097 1.077443 15 H 4.014074 2.601622 2.569496 3.380489 2.138328 16 H 2.896412 2.618562 3.127892 2.678937 2.114434 11 12 13 14 15 11 H 0.000000 12 H 1.800837 0.000000 13 C 2.686349 3.377038 0.000000 14 H 3.046592 2.444323 2.115655 0.000000 15 H 3.737541 4.261396 1.076118 2.450774 0.000000 16 H 2.511727 3.732727 1.073228 3.049352 1.804164 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990661 -1.203852 -0.228998 2 6 0 1.418637 0.016211 0.286601 3 1 0 0.853419 -1.280230 -1.292813 4 1 0 1.309890 -2.119686 0.234710 5 6 0 0.965215 1.201902 -0.280308 6 1 0 1.818732 0.044828 1.284360 7 1 0 1.289305 2.147256 0.115279 8 1 0 0.775566 1.216960 -1.339676 9 6 0 -0.989969 -1.210949 0.231941 10 6 0 -1.399065 0.004544 -0.287214 11 1 0 -0.865546 -1.290932 1.293666 12 1 0 -1.301721 -2.124889 -0.241678 13 6 0 -0.985076 1.195826 0.284599 14 1 0 -1.754006 0.029450 -1.304209 15 1 0 -1.300190 2.135179 -0.135342 16 1 0 -0.827861 1.219967 1.345975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6022169 4.0195337 2.4751071 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 231.8044281993 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) = -231.618746523 A.U. after 12 cycles Convg = 0.5963D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003182675 -0.001212980 0.000463102 2 6 -0.001200405 -0.001094065 -0.000947972 3 1 -0.001195396 0.000470452 -0.000388458 4 1 -0.000071961 0.000920203 0.000116048 5 6 -0.001570354 -0.001462180 0.000303123 6 1 -0.000202569 0.000122173 -0.000122866 7 1 -0.000364984 0.001517958 -0.000174245 8 1 0.000912559 0.001727844 0.000309490 9 6 -0.001485085 0.002736157 0.002276432 10 6 0.001661628 -0.007308917 -0.004470828 11 1 -0.001520107 0.001798047 0.000434954 12 1 0.000589889 -0.000548306 0.000364102 13 6 0.001358091 0.001196390 0.002711446 14 1 -0.000391944 0.000801061 -0.000900710 15 1 -0.001114700 -0.000839309 -0.000281926 16 1 0.001412664 0.001175472 0.000308308 ------------------------------------------------------------------- Cartesian Forces: Max 0.007308917 RMS 0.001734804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002245781 RMS 0.000416044 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02620 0.00079 0.00487 0.00648 0.00756 Eigenvalues --- 0.00833 0.00909 0.00941 0.01086 0.01103 Eigenvalues --- 0.01164 0.01174 0.01240 0.01351 0.01404 Eigenvalues --- 0.01595 0.01706 0.01956 0.02219 0.02673 Eigenvalues --- 0.03196 0.03531 0.03756 0.04683 0.05528 Eigenvalues --- 0.05576 0.06223 0.07174 0.16869 0.22297 Eigenvalues --- 0.22541 0.25768 0.25975 0.26143 0.26862 Eigenvalues --- 0.28463 0.31160 0.31237 0.31572 0.32372 Eigenvalues --- 0.33184 0.39091 Eigenvectors required to have negative eigenvalues: R4 R21 R17 R25 R6 1 -0.30539 0.29916 -0.18432 0.17013 -0.16892 R24 R23 R7 R15 R27 1 0.16739 0.16643 -0.15094 -0.14827 0.14805 RFO step: Lambda0=3.168779731D-06 Lambda=-9.70733362D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01532255 RMS(Int)= 0.00039504 Iteration 2 RMS(Cart)= 0.00019627 RMS(Int)= 0.00025025 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00025025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63043 -0.00153 0.00000 -0.00550 -0.00531 2.62511 R2 2.03211 -0.00002 0.00000 -0.00266 -0.00265 2.02946 R3 2.03151 0.00055 0.00000 0.00148 0.00149 2.03300 R4 3.84289 -0.00029 0.00000 -0.02519 -0.02510 3.81779 R5 5.06164 0.00072 0.00000 0.01307 0.01302 5.07467 R6 4.53990 0.00024 0.00000 -0.02217 -0.02219 4.51771 R7 4.66861 -0.00008 0.00000 -0.02424 -0.02407 4.64455 R8 2.62722 -0.00104 0.00000 -0.00501 -0.00436 2.62286 R9 2.03215 0.00013 0.00000 0.00091 0.00091 2.03306 R10 5.10936 -0.00050 0.00000 -0.04148 -0.04134 5.06801 R11 5.43402 0.00086 0.00000 0.00949 0.00959 5.44361 R12 5.32497 0.00022 0.00000 -0.04557 -0.04557 5.27940 R13 5.05986 -0.00019 0.00000 -0.01249 -0.01311 5.04675 R14 5.21580 0.00029 0.00000 -0.00199 -0.00206 5.21374 R15 4.52263 -0.00054 0.00000 -0.00746 -0.00742 4.51521 R16 5.25587 0.00034 0.00000 0.02728 0.02717 5.28304 R17 4.67307 -0.00031 0.00000 -0.02448 -0.02458 4.64850 R18 2.03110 0.00054 0.00000 0.00232 0.00227 2.03336 R19 2.03394 -0.00043 0.00000 -0.00438 -0.00413 2.02981 R20 5.00814 0.00039 0.00000 0.03922 0.03934 5.04749 R21 3.83702 -0.00031 0.00000 -0.01503 -0.01517 3.82185 R22 5.92096 0.00041 0.00000 0.09512 0.09449 6.01545 R23 4.63814 0.00000 0.00000 0.00757 0.00743 4.64558 R24 4.57464 -0.00017 0.00000 -0.04458 -0.04471 4.52993 R25 4.66984 -0.00028 0.00000 -0.02467 -0.02426 4.64558 R26 5.10808 0.00025 0.00000 0.10306 0.10305 5.21114 R27 4.52690 -0.00050 0.00000 0.00169 0.00158 4.52848 R28 2.61459 0.00225 0.00000 0.01450 0.01473 2.62932 R29 2.02575 0.00118 0.00000 0.00518 0.00513 2.03087 R30 2.03248 -0.00004 0.00000 0.00054 0.00049 2.03298 R31 2.61678 0.00127 0.00000 0.00799 0.00841 2.62519 R32 2.03607 -0.00104 0.00000 -0.00516 -0.00481 2.03126 R33 2.03357 -0.00056 0.00000 -0.00087 -0.00053 2.03304 R34 2.02811 0.00076 0.00000 0.00252 0.00274 2.03085 A1 2.05775 0.00082 0.00000 0.01730 0.01730 2.07505 A2 2.08936 -0.00046 0.00000 -0.01458 -0.01457 2.07479 A3 2.23187 0.00039 0.00000 -0.00523 -0.00532 2.22655 A4 1.98680 -0.00038 0.00000 -0.00162 -0.00164 1.98516 A5 2.12448 0.00002 0.00000 0.01206 0.01201 2.13649 A6 1.42025 -0.00049 0.00000 0.00410 0.00410 1.42434 A7 2.28982 0.00023 0.00000 -0.00138 -0.00148 2.28833 A8 1.49589 -0.00062 0.00000 -0.00959 -0.00971 1.48619 A9 1.53093 -0.00002 0.00000 0.00077 0.00071 1.53164 A10 0.85103 0.00083 0.00000 0.00744 0.00747 0.85849 A11 0.85028 0.00022 0.00000 0.00002 -0.00003 0.85025 A12 0.75658 0.00016 0.00000 0.00368 0.00368 0.76026 A13 2.09002 -0.00002 0.00000 0.01278 0.01275 2.10278 A14 2.07304 0.00002 0.00000 -0.00930 -0.00932 2.06373 A15 1.68087 0.00024 0.00000 0.00378 0.00364 1.68452 A16 1.84854 0.00050 0.00000 0.01691 0.01672 1.86526 A17 2.06802 0.00005 0.00000 -0.00565 -0.00561 2.06241 A18 1.65922 0.00030 0.00000 0.01545 0.01537 1.67459 A19 1.85144 0.00057 0.00000 0.01595 0.01582 1.86727 A20 1.94150 -0.00017 0.00000 -0.02227 -0.02228 1.91922 A21 2.15295 0.00019 0.00000 -0.01543 -0.01549 2.13746 A22 1.55314 -0.00040 0.00000 -0.02671 -0.02674 1.52639 A23 1.89966 -0.00001 0.00000 -0.00148 -0.00146 1.89820 A24 1.50585 -0.00017 0.00000 -0.00430 -0.00396 1.50189 A25 0.92756 0.00045 0.00000 0.00699 0.00698 0.93454 A26 1.02469 0.00058 0.00000 0.01371 0.01374 1.03843 A27 0.75995 0.00073 0.00000 0.00888 0.00888 0.76883 A28 0.76816 0.00046 0.00000 0.00461 0.00474 0.77290 A29 1.02034 0.00070 0.00000 0.01500 0.01499 1.03533 A30 0.93398 0.00074 0.00000 0.02106 0.02111 0.95509 A31 2.09637 -0.00039 0.00000 -0.01570 -0.01592 2.08045 A32 2.06093 0.00052 0.00000 0.01358 0.01367 2.07460 A33 1.66811 0.00021 0.00000 -0.01695 -0.01696 1.65115 A34 2.21584 0.00024 0.00000 0.00058 -0.00025 2.21559 A35 1.98568 -0.00025 0.00000 0.00033 0.00043 1.98611 A36 2.30143 0.00006 0.00000 -0.01132 -0.01195 2.28948 A37 2.36185 0.00012 0.00000 0.00484 0.00355 2.36539 A38 1.49284 0.00013 0.00000 0.01452 0.01511 1.50796 A39 1.54032 -0.00057 0.00000 -0.03615 -0.03582 1.50450 A40 1.08227 0.00023 0.00000 0.04432 0.04439 1.12666 A41 1.46076 -0.00026 0.00000 -0.01155 -0.01102 1.44973 A42 2.13011 0.00020 0.00000 0.01559 0.01444 2.14455 A43 0.86127 -0.00007 0.00000 -0.00823 -0.00814 0.85314 A44 0.85573 0.00060 0.00000 0.00480 0.00479 0.86052 A45 0.73206 0.00012 0.00000 -0.01747 -0.01737 0.71469 A46 0.87702 -0.00005 0.00000 -0.01815 -0.01779 0.85923 A47 1.13680 0.00037 0.00000 -0.00806 -0.00797 1.12884 A48 0.75805 0.00001 0.00000 0.00169 0.00170 0.75975 A49 0.84979 0.00000 0.00000 0.00864 0.00864 0.85843 A50 0.84766 -0.00025 0.00000 0.00182 0.00184 0.84950 A51 2.28206 -0.00021 0.00000 0.00392 0.00400 2.28607 A52 0.75792 0.00008 0.00000 0.00227 0.00227 0.76019 A53 2.14058 -0.00011 0.00000 -0.00294 -0.00308 2.13749 A54 1.48881 -0.00028 0.00000 -0.00428 -0.00422 1.48459 A55 2.21211 -0.00009 0.00000 0.01585 0.01575 2.22786 A56 1.43389 -0.00042 0.00000 -0.00880 -0.00887 1.42503 A57 1.52859 0.00021 0.00000 0.00107 0.00115 1.52973 A58 2.06179 0.00092 0.00000 0.01290 0.01289 2.07468 A59 2.08930 -0.00058 0.00000 -0.01306 -0.01313 2.07616 A60 1.98929 -0.00019 0.00000 -0.00565 -0.00558 1.98371 A61 0.93706 -0.00061 0.00000 -0.00347 -0.00335 0.93371 A62 1.03915 -0.00038 0.00000 -0.00141 -0.00138 1.03778 A63 1.68344 -0.00081 0.00000 -0.00986 -0.01024 1.67320 A64 1.90165 0.00033 0.00000 0.01708 0.01702 1.91868 A65 0.76764 -0.00018 0.00000 0.00005 0.00004 0.76768 A66 0.77783 -0.00023 0.00000 -0.00579 -0.00577 0.77206 A67 2.10721 0.00021 0.00000 0.02865 0.02850 2.13572 A68 1.03229 -0.00026 0.00000 0.00287 0.00291 1.03520 A69 0.94576 0.00001 0.00000 0.00967 0.00967 0.95543 A70 1.88029 -0.00045 0.00000 -0.01317 -0.01342 1.86687 A71 1.50695 0.00036 0.00000 0.01951 0.01948 1.52643 A72 1.70334 -0.00088 0.00000 -0.02218 -0.02200 1.68134 A73 1.87786 -0.00057 0.00000 -0.01502 -0.01521 1.86265 A74 1.45770 0.00049 0.00000 0.04372 0.04364 1.50134 A75 2.10881 -0.00104 0.00000 -0.00941 -0.01007 2.09874 A76 2.06223 0.00046 0.00000 0.00314 0.00336 2.06558 A77 2.05824 0.00045 0.00000 0.00495 0.00539 2.06363 A78 0.85454 -0.00017 0.00000 -0.00139 -0.00132 0.85322 A79 0.85608 -0.00010 0.00000 0.00323 0.00349 0.85956 A80 2.27540 0.00011 0.00000 0.01402 0.01370 2.28910 A81 0.75788 0.00002 0.00000 0.00189 0.00191 0.75980 A82 2.18718 0.00008 0.00000 0.02872 0.02808 2.21526 A83 1.47735 0.00045 0.00000 0.03025 0.03067 1.50802 A84 1.49500 -0.00054 0.00000 -0.04504 -0.04487 1.45013 A85 1.51368 0.00001 0.00000 -0.00951 -0.00900 1.50468 A86 2.16844 -0.00026 0.00000 -0.02237 -0.02344 2.14500 A87 2.09702 -0.00070 0.00000 -0.01801 -0.01813 2.07888 A88 2.06181 0.00083 0.00000 0.01441 0.01454 2.07635 A89 1.99236 -0.00016 0.00000 -0.00636 -0.00651 1.98585 D1 0.63737 -0.00010 0.00000 -0.00139 -0.00138 0.63599 D2 -2.85031 0.00006 0.00000 -0.00950 -0.00948 -2.85979 D3 1.41601 -0.00009 0.00000 -0.00664 -0.00655 1.40946 D4 1.78240 -0.00002 0.00000 -0.01104 -0.01113 1.77126 D5 -3.09837 -0.00024 0.00000 0.00024 0.00014 -3.09823 D6 -0.30287 -0.00008 0.00000 -0.00787 -0.00797 -0.31084 D7 -2.31973 -0.00023 0.00000 -0.00500 -0.00503 -2.32477 D8 -1.95334 -0.00017 0.00000 -0.00940 -0.00962 -1.96296 D9 -1.13157 -0.00041 0.00000 -0.01925 -0.01916 -1.15072 D10 1.66394 -0.00025 0.00000 -0.02736 -0.02726 1.63668 D11 -0.35293 -0.00040 0.00000 -0.02450 -0.02433 -0.37725 D12 0.01346 -0.00033 0.00000 -0.02889 -0.02891 -0.01545 D13 2.56674 -0.00026 0.00000 -0.02395 -0.02385 2.54289 D14 3.03718 -0.00032 0.00000 -0.03288 -0.03287 3.00431 D15 2.12262 -0.00037 0.00000 0.00334 0.00313 2.12574 D16 -2.02260 -0.00014 0.00000 0.01016 0.01019 -2.01241 D17 2.11487 -0.00005 0.00000 -0.01885 -0.01878 2.09609 D18 2.58531 -0.00011 0.00000 -0.02778 -0.02780 2.55750 D19 1.67074 -0.00016 0.00000 0.00845 0.00819 1.67894 D20 -2.47448 0.00007 0.00000 0.01527 0.01526 -2.45922 D21 -3.14111 -0.00035 0.00000 -0.01732 -0.01729 3.12479 D22 -2.67067 -0.00040 0.00000 -0.02625 -0.02631 -2.69698 D23 2.69795 -0.00045 0.00000 0.00998 0.00969 2.70764 D24 -1.44727 -0.00023 0.00000 0.01680 0.01675 -1.43051 D25 3.13798 0.00016 0.00000 -0.02530 -0.02526 3.11272 D26 -0.58152 -0.00012 0.00000 -0.02835 -0.02841 -0.60993 D27 0.48590 0.00016 0.00000 0.01065 0.01063 0.49653 D28 1.23751 0.00015 0.00000 -0.03234 -0.03221 1.20531 D29 0.34148 0.00001 0.00000 -0.01649 -0.01643 0.32505 D30 2.90517 -0.00028 0.00000 -0.01953 -0.01958 2.88560 D31 -2.31060 0.00001 0.00000 0.01947 0.01946 -2.29113 D32 -1.55898 0.00000 0.00000 -0.02352 -0.02337 -1.58235 D33 2.39243 0.00002 0.00000 -0.03521 -0.03524 2.35720 D34 -1.32706 -0.00026 0.00000 -0.03826 -0.03838 -1.36544 D35 -0.25965 0.00002 0.00000 0.00074 0.00066 -0.25899 D36 0.49197 0.00001 0.00000 -0.04225 -0.04218 0.44979 D37 2.04823 -0.00012 0.00000 -0.04110 -0.04123 2.00700 D38 -1.67127 -0.00040 0.00000 -0.04414 -0.04437 -1.71564 D39 -0.60386 -0.00012 0.00000 -0.00514 -0.00533 -0.60919 D40 0.14776 -0.00013 0.00000 -0.04813 -0.04817 0.09959 D41 1.67039 -0.00006 0.00000 0.01164 0.01176 1.68216 D42 2.70142 0.00017 0.00000 0.00962 0.00973 2.71115 D43 2.11856 -0.00038 0.00000 0.01234 0.01240 2.13096 D44 -2.46177 0.00009 0.00000 0.00529 0.00528 -2.45649 D45 -1.43074 0.00032 0.00000 0.00327 0.00325 -1.42749 D46 -2.01360 -0.00023 0.00000 0.00599 0.00591 -2.00769 D47 2.10844 -0.00013 0.00000 -0.01043 -0.01023 2.09821 D48 3.13946 0.00010 0.00000 -0.01245 -0.01226 3.12720 D49 2.55660 -0.00045 0.00000 -0.00972 -0.00960 2.54701 D50 2.57393 -0.00016 0.00000 -0.01461 -0.01438 2.55955 D51 -2.67823 0.00007 0.00000 -0.01664 -0.01641 -2.69464 D52 3.02210 -0.00048 0.00000 -0.01391 -0.01375 3.00835 D53 -2.43738 0.00018 0.00000 0.01534 0.01529 -2.42210 D54 2.42431 -0.00020 0.00000 -0.00607 -0.00625 2.41807 D55 3.08309 0.00010 0.00000 0.02883 0.02891 3.11200 D56 -1.67518 0.00025 0.00000 0.00056 0.00060 -1.67458 D57 -3.09667 -0.00013 0.00000 -0.02085 -0.02093 -3.11760 D58 -2.43789 0.00016 0.00000 0.01405 0.01422 -2.42367 D59 -3.09219 0.00005 0.00000 -0.02321 -0.02303 -3.11522 D60 1.76951 -0.00033 0.00000 -0.04462 -0.04456 1.72495 D61 2.42828 -0.00004 0.00000 -0.00972 -0.00941 2.41888 D62 0.92308 0.00004 0.00000 -0.00182 -0.00176 0.92132 D63 -2.66800 -0.00019 0.00000 -0.02717 -0.02719 -2.69519 D64 -1.64353 -0.00003 0.00000 -0.02540 -0.02557 -1.66910 D65 -2.22261 0.00055 0.00000 0.03593 0.03589 -2.18672 D66 1.46265 -0.00032 0.00000 -0.01809 -0.01803 1.44463 D67 2.48713 -0.00016 0.00000 -0.01632 -0.01641 2.47072 D68 1.90805 0.00042 0.00000 0.04501 0.04505 1.95310 D69 -3.02527 -0.00044 0.00000 -0.04393 -0.04380 -3.06907 D70 -2.00079 -0.00028 0.00000 -0.04216 -0.04218 -2.04298 D71 -2.57987 0.00030 0.00000 0.01917 0.01927 -2.56060 D72 2.80000 -0.00047 0.00000 -0.04361 -0.04347 2.75654 D73 -2.45871 -0.00031 0.00000 -0.04184 -0.04185 -2.50056 D74 -3.03779 0.00027 0.00000 0.01949 0.01961 -3.01818 D75 2.00296 -0.00038 0.00000 0.00570 0.00568 2.00864 D76 -2.60230 0.00025 0.00000 0.04136 0.04111 -2.56119 D77 -3.06381 0.00026 0.00000 0.04605 0.04587 -3.01794 D78 -2.23876 0.00047 0.00000 0.05265 0.05221 -2.18655 D79 -3.03636 0.00023 0.00000 -0.03174 -0.03155 -3.06790 D80 2.78532 0.00025 0.00000 -0.02704 -0.02678 2.75854 D81 -2.67282 0.00046 0.00000 -0.02045 -0.02044 -2.69326 D82 -2.01478 -0.00001 0.00000 -0.02759 -0.02754 -2.04231 D83 -2.47628 0.00001 0.00000 -0.02290 -0.02277 -2.49905 D84 -1.65124 0.00022 0.00000 -0.01630 -0.01644 -1.66767 D85 2.09713 -0.00021 0.00000 -0.04331 -0.04322 2.05391 D86 0.85533 0.00017 0.00000 0.02579 0.02568 0.88101 D87 -0.36227 -0.00021 0.00000 -0.01558 -0.01562 -0.37789 D88 0.01218 -0.00055 0.00000 -0.02891 -0.02887 -0.01670 D89 -1.16927 0.00020 0.00000 0.01879 0.01852 -1.15075 D90 1.61841 -0.00012 0.00000 0.01565 0.01553 1.63395 D91 1.41605 -0.00007 0.00000 -0.00574 -0.00561 1.41044 D92 1.79050 -0.00041 0.00000 -0.01907 -0.01886 1.77164 D93 0.60906 0.00034 0.00000 0.02862 0.02853 0.63759 D94 -2.88645 0.00002 0.00000 0.02549 0.02555 -2.86090 D95 -2.30708 0.00015 0.00000 -0.01818 -0.01799 -2.32507 D96 -1.93263 -0.00019 0.00000 -0.03151 -0.03124 -1.96387 D97 -3.11407 0.00056 0.00000 0.01618 0.01615 -3.09793 D98 -0.32639 0.00024 0.00000 0.01305 0.01316 -0.31323 D99 0.50158 -0.00001 0.00000 -0.04915 -0.04988 0.45170 D100 2.35540 0.00008 0.00000 0.00227 0.00197 2.35737 D101 -1.34633 -0.00004 0.00000 -0.01882 -0.01914 -1.36547 D102 0.15093 0.00029 0.00000 -0.04741 -0.04808 0.10285 D103 2.00475 0.00038 0.00000 0.00400 0.00377 2.00852 D104 -1.69698 0.00027 0.00000 -0.01709 -0.01734 -1.71432 D105 1.27476 -0.00036 0.00000 -0.06855 -0.06904 1.20572 D106 3.12858 -0.00027 0.00000 -0.01714 -0.01719 3.11139 D107 -0.57315 -0.00039 0.00000 -0.03823 -0.03829 -0.61144 D108 -1.51370 -0.00005 0.00000 -0.06508 -0.06566 -1.57936 D109 0.34012 0.00004 0.00000 -0.01366 -0.01381 0.32631 D110 2.92157 -0.00008 0.00000 -0.03476 -0.03492 2.88666 Item Value Threshold Converged? Maximum Force 0.002246 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.089634 0.001800 NO RMS Displacement 0.015308 0.001200 NO Predicted change in Energy=-5.468635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573076 -2.907203 0.524672 2 6 0 0.558147 -2.107563 0.627852 3 1 0 -0.472196 -3.968284 0.656159 4 1 0 -1.517586 -2.516960 0.860812 5 6 0 1.783867 -2.557779 0.157377 6 1 0 0.422640 -1.048433 0.759519 7 1 0 2.641218 -1.910947 0.223359 8 1 0 2.020936 -3.601809 0.244297 9 6 0 -0.875665 -2.960039 -1.472131 10 6 0 0.361621 -3.383365 -1.947367 11 1 0 -1.145996 -1.925349 -1.578428 12 1 0 -1.713132 -3.632990 -1.528187 13 6 0 1.472524 -2.556067 -1.840950 14 1 0 0.523529 -4.437541 -2.081160 15 1 0 2.426005 -2.912757 -2.188908 16 1 0 1.342693 -1.494365 -1.945184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389150 0.000000 3 H 1.073945 2.127132 0.000000 4 H 1.075816 2.128507 1.800296 0.000000 5 C 2.410848 1.387960 2.707052 3.375809 0.000000 6 H 2.121705 1.075850 3.055641 2.435428 2.119821 7 H 3.378610 2.131070 3.756767 4.250794 1.076009 8 H 2.699998 2.125944 2.553359 3.752083 1.074129 9 C 2.020290 2.681877 2.389344 2.459879 3.144872 10 C 2.685398 2.880633 2.795663 3.488259 2.671015 11 H 2.390670 2.793739 3.101769 2.537316 3.463681 12 H 2.457788 3.483409 2.534504 2.644065 4.028176 13 C 3.147053 2.670623 3.465811 4.030113 2.022436 14 H 3.214784 3.573338 2.950354 4.063248 3.183238 15 H 4.044507 3.474388 4.196203 5.000936 2.458333 16 H 3.430229 2.758993 4.022572 4.135277 2.397133 6 7 8 9 10 6 H 0.000000 7 H 2.439977 0.000000 8 H 3.056097 1.801166 0.000000 9 C 3.212490 4.042741 3.427579 0.000000 10 C 3.575312 3.475144 2.757614 1.391378 0.000000 11 H 2.948829 4.194000 4.020237 1.074691 2.129515 12 H 4.058947 4.999371 4.133514 1.075805 2.131344 13 C 3.183968 2.458333 2.396370 2.411061 1.389191 14 H 4.423312 4.022325 2.889365 2.124070 1.074897 15 H 4.022735 2.620873 2.561125 3.378910 2.131078 16 H 2.891500 2.561697 3.113706 2.700573 2.128574 11 12 13 14 15 11 H 0.000000 12 H 1.800057 0.000000 13 C 2.706173 3.377275 0.000000 14 H 3.057967 2.440437 2.120905 0.000000 15 H 3.755909 4.252969 1.075839 2.440491 0.000000 16 H 2.552221 3.753088 1.074678 3.058073 1.801334 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996241 -1.195460 -0.243432 2 6 0 1.412011 0.023135 0.278004 3 1 0 0.854552 -1.284697 -1.304243 4 1 0 1.331436 -2.103226 0.226658 5 6 0 0.958820 1.214947 -0.270299 6 1 0 1.802656 0.041344 1.280261 7 1 0 1.272866 2.146741 0.166658 8 1 0 0.791727 1.267759 -1.330037 9 6 0 -0.964243 -1.219730 0.243894 10 6 0 -1.413873 -0.011657 -0.279865 11 1 0 -0.821364 -1.303821 1.305720 12 1 0 -1.273697 -2.137654 -0.224090 13 6 0 -0.989690 1.191044 0.270980 14 1 0 -1.802756 -0.002978 -1.281912 15 1 0 -1.326607 2.114589 -0.166033 16 1 0 -0.824413 1.248270 1.331330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931356 4.0302359 2.4721960 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 231.7502109620 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) = -231.619261549 A.U. after 12 cycles Convg = 0.6344D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000542058 -0.000632689 -0.000593517 2 6 0.000182856 0.000465569 0.000169675 3 1 0.000205984 -0.000272494 -0.000004554 4 1 -0.000243507 -0.000016336 -0.000087913 5 6 0.000685364 0.000326470 0.000199229 6 1 -0.000025133 -0.000010465 0.000087088 7 1 -0.000187884 0.000201528 -0.000102187 8 1 0.000095705 -0.000011631 0.000000978 9 6 0.000518832 0.000110205 -0.000027536 10 6 -0.000994942 0.002217478 0.000952629 11 1 0.000396299 -0.000187038 0.000014246 12 1 -0.000102552 -0.000203228 -0.000005732 13 6 -0.000030012 -0.000758668 -0.000559922 14 1 -0.000023537 -0.000574187 -0.000185385 15 1 0.000131966 -0.000205641 0.000138812 16 1 -0.000067382 -0.000448872 0.000004091 ------------------------------------------------------------------- Cartesian Forces: Max 0.002217478 RMS 0.000481096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000609177 RMS 0.000110185 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02625 0.00149 0.00462 0.00610 0.00762 Eigenvalues --- 0.00857 0.00909 0.00938 0.01085 0.01109 Eigenvalues --- 0.01163 0.01183 0.01242 0.01351 0.01435 Eigenvalues --- 0.01599 0.01711 0.01960 0.02211 0.02677 Eigenvalues --- 0.03204 0.03528 0.03750 0.04677 0.05518 Eigenvalues --- 0.05564 0.06200 0.07197 0.16821 0.22320 Eigenvalues --- 0.22558 0.25736 0.25928 0.26116 0.26883 Eigenvalues --- 0.28451 0.31120 0.31269 0.31571 0.32316 Eigenvalues --- 0.33188 0.39091 Eigenvectors required to have negative eigenvalues: R4 R21 R17 R6 R23 1 -0.30893 0.29689 -0.18636 -0.17308 0.16663 R25 R24 R27 R7 R15 1 0.16533 0.16237 0.15279 -0.15128 -0.15007 RFO step: Lambda0=2.110729925D-06 Lambda=-1.49022984D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01198091 RMS(Int)= 0.00021179 Iteration 2 RMS(Cart)= 0.00010135 RMS(Int)= 0.00012498 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62511 0.00061 0.00000 0.00170 0.00187 2.62698 R2 2.02946 0.00003 0.00000 0.00098 0.00102 2.03048 R3 2.03300 0.00015 0.00000 0.00061 0.00065 2.03365 R4 3.81779 -0.00009 0.00000 -0.00155 -0.00154 3.81625 R5 5.07467 -0.00026 0.00000 -0.02119 -0.02130 5.05337 R6 4.51771 -0.00011 0.00000 -0.00136 -0.00128 4.51643 R7 4.64455 -0.00008 0.00000 -0.00026 -0.00019 4.64436 R8 2.62286 0.00031 0.00000 0.00474 0.00507 2.62794 R9 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R10 5.06801 0.00006 0.00000 -0.00798 -0.00808 5.05994 R11 5.44361 -0.00017 0.00000 -0.00478 -0.00480 5.43881 R12 5.27940 -0.00011 0.00000 -0.03259 -0.03264 5.24676 R13 5.04675 0.00006 0.00000 0.01082 0.01054 5.05729 R14 5.21374 -0.00009 0.00000 0.03096 0.03085 5.24460 R15 4.51521 0.00008 0.00000 0.00582 0.00586 4.52106 R16 5.28304 -0.00006 0.00000 -0.03708 -0.03714 5.24590 R17 4.64850 0.00003 0.00000 -0.01178 -0.01171 4.63679 R18 2.03336 -0.00008 0.00000 0.00003 0.00006 2.03342 R19 2.02981 -0.00001 0.00000 0.00045 0.00054 2.03035 R20 5.04749 -0.00002 0.00000 0.01049 0.01029 5.05777 R21 3.82185 0.00006 0.00000 -0.00930 -0.00935 3.81250 R22 6.01545 0.00019 0.00000 0.03857 0.03840 6.05384 R23 4.64558 0.00000 0.00000 -0.00489 -0.00480 4.64078 R24 4.52993 -0.00007 0.00000 -0.01871 -0.01869 4.51124 R25 4.64558 0.00007 0.00000 -0.00581 -0.00562 4.63996 R26 5.21114 0.00010 0.00000 0.04175 0.04162 5.25276 R27 4.52848 0.00004 0.00000 -0.01251 -0.01246 4.51603 R28 2.62932 -0.00057 0.00000 -0.00736 -0.00716 2.62217 R29 2.03087 -0.00019 0.00000 -0.00179 -0.00172 2.02915 R30 2.03298 0.00021 0.00000 0.00071 0.00072 2.03369 R31 2.62519 -0.00036 0.00000 -0.00012 0.00022 2.62541 R32 2.03126 0.00048 0.00000 0.00315 0.00331 2.03457 R33 2.03304 0.00010 0.00000 0.00046 0.00055 2.03359 R34 2.03085 -0.00018 0.00000 -0.00139 -0.00137 2.02948 A1 2.07505 -0.00007 0.00000 -0.00020 -0.00015 2.07490 A2 2.07479 0.00003 0.00000 0.00230 0.00230 2.07709 A3 2.22655 -0.00008 0.00000 -0.00317 -0.00341 2.22314 A4 1.98516 0.00006 0.00000 0.00177 0.00173 1.98689 A5 2.13649 0.00006 0.00000 0.00586 0.00569 2.14218 A6 1.42434 0.00008 0.00000 0.01135 0.01140 1.43574 A7 2.28833 -0.00010 0.00000 -0.00377 -0.00387 2.28447 A8 1.48619 0.00006 0.00000 0.00324 0.00336 1.48954 A9 1.53164 -0.00002 0.00000 -0.01369 -0.01363 1.51801 A10 0.85849 -0.00015 0.00000 0.00094 0.00101 0.85950 A11 0.85025 -0.00003 0.00000 0.00084 0.00088 0.85114 A12 0.76026 0.00004 0.00000 0.00107 0.00108 0.76134 A13 2.10278 -0.00006 0.00000 -0.00018 -0.00034 2.10244 A14 2.06373 0.00003 0.00000 -0.00046 -0.00042 2.06331 A15 1.68452 -0.00013 0.00000 -0.00616 -0.00631 1.67821 A16 1.86526 -0.00014 0.00000 0.00129 0.00102 1.86628 A17 2.06241 0.00002 0.00000 0.00025 0.00033 2.06273 A18 1.67459 -0.00006 0.00000 0.00472 0.00457 1.67916 A19 1.86727 -0.00010 0.00000 -0.00065 -0.00086 1.86641 A20 1.91922 0.00001 0.00000 -0.00909 -0.00909 1.91013 A21 2.13746 -0.00006 0.00000 0.00040 0.00035 2.13781 A22 1.52639 0.00005 0.00000 -0.01059 -0.01054 1.51585 A23 1.89820 0.00004 0.00000 0.01328 0.01326 1.91147 A24 1.50189 0.00008 0.00000 0.01496 0.01503 1.51693 A25 0.93454 -0.00011 0.00000 0.00082 0.00088 0.93542 A26 1.03843 -0.00013 0.00000 0.00026 0.00032 1.03875 A27 0.76883 -0.00015 0.00000 0.00111 0.00116 0.76999 A28 0.77290 -0.00012 0.00000 -0.00262 -0.00254 0.77036 A29 1.03533 -0.00013 0.00000 0.00378 0.00381 1.03914 A30 0.95509 -0.00013 0.00000 0.00375 0.00379 0.95888 A31 2.08045 0.00002 0.00000 -0.00533 -0.00532 2.07512 A32 2.07460 -0.00006 0.00000 0.00091 0.00096 2.07556 A33 1.65115 -0.00006 0.00000 -0.01334 -0.01325 1.63790 A34 2.21559 -0.00007 0.00000 0.00836 0.00783 2.22343 A35 1.98611 0.00008 0.00000 0.00045 0.00040 1.98651 A36 2.28948 -0.00005 0.00000 -0.00096 -0.00121 2.28827 A37 2.36539 -0.00002 0.00000 0.00953 0.00912 2.37451 A38 1.50796 0.00002 0.00000 0.01413 0.01439 1.52235 A39 1.50450 0.00006 0.00000 -0.01309 -0.01288 1.49162 A40 1.12666 -0.00001 0.00000 0.01945 0.01955 1.14621 A41 1.44973 0.00001 0.00000 -0.01586 -0.01570 1.43403 A42 2.14455 -0.00004 0.00000 -0.00252 -0.00283 2.14172 A43 0.85314 -0.00002 0.00000 -0.00120 -0.00110 0.85203 A44 0.86052 -0.00015 0.00000 -0.00105 -0.00094 0.85959 A45 0.71469 -0.00006 0.00000 -0.00845 -0.00833 0.70636 A46 0.85923 -0.00004 0.00000 -0.00701 -0.00686 0.85236 A47 1.12884 -0.00009 0.00000 -0.00619 -0.00608 1.12275 A48 0.75975 0.00000 0.00000 0.00211 0.00209 0.76184 A49 0.85843 0.00010 0.00000 0.00106 0.00112 0.85955 A50 0.84950 0.00015 0.00000 0.00284 0.00289 0.85239 A51 2.28607 0.00007 0.00000 0.00313 0.00307 2.28914 A52 0.76019 0.00004 0.00000 0.00144 0.00142 0.76161 A53 2.13749 0.00005 0.00000 0.00226 0.00209 2.13958 A54 1.48459 -0.00003 0.00000 0.00871 0.00877 1.49337 A55 2.22786 0.00013 0.00000 -0.00496 -0.00524 2.22261 A56 1.42503 0.00005 0.00000 0.00840 0.00854 1.43356 A57 1.52973 -0.00009 0.00000 -0.00813 -0.00809 1.52164 A58 2.07468 -0.00014 0.00000 0.00049 0.00050 2.07518 A59 2.07616 0.00003 0.00000 -0.00081 -0.00081 2.07535 A60 1.98371 0.00006 0.00000 0.00441 0.00442 1.98813 A61 0.93371 0.00019 0.00000 0.00228 0.00235 0.93606 A62 1.03778 0.00012 0.00000 0.00093 0.00097 1.03875 A63 1.67320 0.00024 0.00000 0.00723 0.00697 1.68017 A64 1.91868 -0.00009 0.00000 -0.00622 -0.00624 1.91244 A65 0.76768 0.00012 0.00000 0.00335 0.00340 0.77108 A66 0.77206 0.00005 0.00000 -0.00120 -0.00115 0.77092 A67 2.13572 0.00000 0.00000 0.00651 0.00647 2.14218 A68 1.03520 0.00013 0.00000 0.00341 0.00346 1.03865 A69 0.95543 0.00008 0.00000 0.00216 0.00219 0.95763 A70 1.86687 0.00015 0.00000 -0.00075 -0.00113 1.86574 A71 1.52643 -0.00011 0.00000 -0.00871 -0.00862 1.51781 A72 1.68134 0.00018 0.00000 0.00016 0.00008 1.68142 A73 1.86265 0.00012 0.00000 0.00577 0.00562 1.86826 A74 1.50134 -0.00004 0.00000 0.01853 0.01861 1.51995 A75 2.09874 0.00026 0.00000 0.00871 0.00849 2.10724 A76 2.06558 -0.00009 0.00000 -0.00466 -0.00465 2.06094 A77 2.06363 -0.00014 0.00000 -0.00208 -0.00194 2.06169 A78 0.85322 0.00004 0.00000 -0.00121 -0.00113 0.85209 A79 0.85956 0.00004 0.00000 0.00090 0.00102 0.86058 A80 2.28910 0.00000 0.00000 0.00065 0.00045 2.28955 A81 0.75980 -0.00001 0.00000 0.00176 0.00175 0.76154 A82 2.21526 0.00005 0.00000 0.00990 0.00932 2.22458 A83 1.50802 -0.00005 0.00000 0.01450 0.01469 1.52271 A84 1.45013 0.00001 0.00000 -0.01867 -0.01852 1.43161 A85 1.50468 -0.00003 0.00000 -0.01254 -0.01238 1.49231 A86 2.14500 -0.00002 0.00000 -0.00597 -0.00626 2.13874 A87 2.07888 0.00014 0.00000 -0.00167 -0.00169 2.07720 A88 2.07635 -0.00019 0.00000 -0.00308 -0.00295 2.07341 A89 1.98585 0.00004 0.00000 0.00126 0.00116 1.98702 D1 0.63599 0.00003 0.00000 -0.00836 -0.00832 0.62768 D2 -2.85979 -0.00002 0.00000 -0.00954 -0.00959 -2.86938 D3 1.40946 0.00000 0.00000 -0.02127 -0.02121 1.38825 D4 1.77126 -0.00004 0.00000 -0.02788 -0.02789 1.74337 D5 -3.09823 0.00010 0.00000 -0.00078 -0.00068 -3.09891 D6 -0.31084 0.00005 0.00000 -0.00197 -0.00195 -0.31278 D7 -2.32477 0.00007 0.00000 -0.01370 -0.01357 -2.33834 D8 -1.96296 0.00003 0.00000 -0.02030 -0.02025 -1.98321 D9 -1.15072 0.00003 0.00000 -0.02242 -0.02232 -1.17304 D10 1.63668 -0.00002 0.00000 -0.02361 -0.02359 1.61309 D11 -0.37725 0.00000 0.00000 -0.03534 -0.03521 -0.41247 D12 -0.01545 -0.00004 0.00000 -0.04194 -0.04189 -0.05734 D13 2.54289 -0.00003 0.00000 0.00644 0.00646 2.54935 D14 3.00431 -0.00007 0.00000 0.00331 0.00332 3.00762 D15 2.12574 0.00009 0.00000 0.03327 0.03323 2.15897 D16 -2.01241 0.00001 0.00000 0.03232 0.03227 -1.98014 D17 2.09609 -0.00007 0.00000 -0.02467 -0.02459 2.07149 D18 2.55750 -0.00010 0.00000 -0.02781 -0.02774 2.52976 D19 1.67894 0.00005 0.00000 0.00216 0.00217 1.68111 D20 -2.45922 -0.00002 0.00000 0.00121 0.00121 -2.45800 D21 3.12479 0.00008 0.00000 -0.02403 -0.02400 3.10079 D22 -2.69698 0.00005 0.00000 -0.02717 -0.02715 -2.72413 D23 2.70764 0.00020 0.00000 0.00280 0.00276 2.71040 D24 -1.43051 0.00012 0.00000 0.00185 0.00180 -1.42871 D25 3.11272 -0.00012 0.00000 -0.01165 -0.01178 3.10094 D26 -0.60993 -0.00001 0.00000 -0.01888 -0.01894 -0.62886 D27 0.49653 -0.00004 0.00000 -0.00422 -0.00415 0.49238 D28 1.20531 -0.00011 0.00000 -0.03492 -0.03514 1.17017 D29 0.32505 -0.00007 0.00000 -0.01032 -0.01036 0.31469 D30 2.88560 0.00003 0.00000 -0.01755 -0.01752 2.86808 D31 -2.29113 0.00000 0.00000 -0.00290 -0.00273 -2.29387 D32 -1.58235 -0.00006 0.00000 -0.03360 -0.03372 -1.61608 D33 2.35720 -0.00009 0.00000 -0.01804 -0.01815 2.33904 D34 -1.36544 0.00001 0.00000 -0.02527 -0.02531 -1.39076 D35 -0.25899 -0.00002 0.00000 -0.01062 -0.01052 -0.26952 D36 0.44979 -0.00008 0.00000 -0.04132 -0.04152 0.40827 D37 2.00700 -0.00006 0.00000 -0.02323 -0.02329 1.98371 D38 -1.71564 0.00004 0.00000 -0.03047 -0.03044 -1.74609 D39 -0.60919 0.00001 0.00000 -0.01581 -0.01566 -0.62484 D40 0.09959 -0.00006 0.00000 -0.04651 -0.04665 0.05294 D41 1.68216 0.00001 0.00000 -0.00529 -0.00528 1.67688 D42 2.71115 -0.00006 0.00000 -0.00515 -0.00522 2.70593 D43 2.13096 0.00000 0.00000 0.02187 0.02188 2.15283 D44 -2.45649 0.00000 0.00000 -0.00591 -0.00591 -2.46240 D45 -1.42749 -0.00006 0.00000 -0.00577 -0.00585 -1.43334 D46 -2.00769 -0.00001 0.00000 0.02124 0.02125 -1.98644 D47 2.09821 -0.00002 0.00000 -0.02923 -0.02915 2.06905 D48 3.12720 -0.00008 0.00000 -0.02909 -0.02909 3.09811 D49 2.54701 -0.00003 0.00000 -0.00208 -0.00200 2.54501 D50 2.55955 -0.00002 0.00000 -0.03202 -0.03195 2.52760 D51 -2.69464 -0.00008 0.00000 -0.03188 -0.03189 -2.72653 D52 3.00835 -0.00002 0.00000 -0.00487 -0.00480 3.00355 D53 -2.42210 0.00001 0.00000 0.00257 0.00254 -2.41955 D54 2.41807 0.00004 0.00000 0.00083 0.00085 2.41892 D55 3.11200 0.00003 0.00000 0.03182 0.03187 -3.13931 D56 -1.67458 -0.00004 0.00000 -0.02256 -0.02257 -1.69716 D57 -3.11760 -0.00002 0.00000 -0.02430 -0.02427 3.14132 D58 -2.42367 -0.00002 0.00000 0.00669 0.00675 -2.41692 D59 -3.11522 -0.00006 0.00000 -0.03030 -0.03028 3.13769 D60 1.72495 -0.00004 0.00000 -0.03204 -0.03197 1.69297 D61 2.41888 -0.00004 0.00000 -0.00105 -0.00095 2.41792 D62 0.92132 -0.00005 0.00000 -0.01831 -0.01829 0.90303 D63 -2.69519 0.00003 0.00000 -0.01153 -0.01153 -2.70672 D64 -1.66910 -0.00002 0.00000 -0.00892 -0.00903 -1.67813 D65 -2.18672 -0.00001 0.00000 0.03459 0.03447 -2.15224 D66 1.44463 0.00005 0.00000 -0.01280 -0.01273 1.43190 D67 2.47072 0.00000 0.00000 -0.01018 -0.01023 2.46048 D68 1.95310 0.00000 0.00000 0.03333 0.03327 1.98637 D69 -3.06907 0.00001 0.00000 -0.03317 -0.03309 -3.10216 D70 -2.04298 -0.00004 0.00000 -0.03056 -0.03060 -2.07357 D71 -2.56060 -0.00003 0.00000 0.01295 0.01291 -2.54769 D72 2.75654 0.00001 0.00000 -0.03366 -0.03356 2.72298 D73 -2.50056 -0.00004 0.00000 -0.03105 -0.03106 -2.53162 D74 -3.01818 -0.00003 0.00000 0.01246 0.01244 -3.00574 D75 2.00864 0.00010 0.00000 0.01947 0.01946 2.02811 D76 -2.56119 0.00002 0.00000 0.01474 0.01466 -2.54653 D77 -3.01794 0.00004 0.00000 0.01253 0.01245 -3.00548 D78 -2.18655 0.00003 0.00000 0.03419 0.03414 -2.15242 D79 -3.06790 -0.00018 0.00000 -0.03575 -0.03565 -3.10356 D80 2.75854 -0.00016 0.00000 -0.03795 -0.03786 2.72068 D81 -2.69326 -0.00017 0.00000 -0.01629 -0.01618 -2.70944 D82 -2.04231 -0.00009 0.00000 -0.03169 -0.03171 -2.07402 D83 -2.49905 -0.00008 0.00000 -0.03389 -0.03392 -2.53297 D84 -1.66767 -0.00009 0.00000 -0.01223 -0.01223 -1.67990 D85 2.05391 -0.00003 0.00000 -0.02691 -0.02690 2.02701 D86 0.88101 0.00005 0.00000 0.02509 0.02503 0.90604 D87 -0.37789 -0.00004 0.00000 -0.03296 -0.03294 -0.41083 D88 -0.01670 -0.00001 0.00000 -0.03845 -0.03849 -0.05519 D89 -1.15075 -0.00006 0.00000 -0.02042 -0.02037 -1.17112 D90 1.63395 -0.00002 0.00000 -0.01479 -0.01483 1.61911 D91 1.41044 0.00000 0.00000 -0.02389 -0.02389 1.38655 D92 1.77164 0.00004 0.00000 -0.02938 -0.02944 1.74220 D93 0.63759 -0.00002 0.00000 -0.01136 -0.01132 0.62627 D94 -2.86090 0.00002 0.00000 -0.00572 -0.00578 -2.86668 D95 -2.32507 -0.00006 0.00000 -0.01504 -0.01497 -2.34004 D96 -1.96387 -0.00002 0.00000 -0.02054 -0.02053 -1.98440 D97 -3.09793 -0.00008 0.00000 -0.00251 -0.00240 -3.10033 D98 -0.31323 -0.00004 0.00000 0.00313 0.00313 -0.31010 D99 0.45170 -0.00015 0.00000 -0.04632 -0.04659 0.40510 D100 2.35737 -0.00004 0.00000 -0.01761 -0.01779 2.33957 D101 -1.36547 -0.00003 0.00000 -0.02369 -0.02381 -1.38928 D102 0.10285 -0.00023 0.00000 -0.05436 -0.05453 0.04832 D103 2.00852 -0.00012 0.00000 -0.02565 -0.02573 1.98279 D104 -1.71432 -0.00011 0.00000 -0.03174 -0.03174 -1.74606 D105 1.20572 -0.00009 0.00000 -0.03767 -0.03791 1.16781 D106 3.11139 0.00002 0.00000 -0.00896 -0.00911 3.10228 D107 -0.61144 0.00003 0.00000 -0.01505 -0.01512 -0.62657 D108 -1.57936 -0.00014 0.00000 -0.04278 -0.04291 -1.62227 D109 0.32631 -0.00003 0.00000 -0.01407 -0.01411 0.31220 D110 2.88666 -0.00002 0.00000 -0.02015 -0.02012 2.86654 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.069197 0.001800 NO RMS Displacement 0.011981 0.001200 NO Predicted change in Energy=-7.918199D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569856 -2.920830 0.523406 2 6 0 0.552691 -2.107781 0.629820 3 1 0 -0.454872 -3.982514 0.642236 4 1 0 -1.519979 -2.545620 0.861937 5 6 0 1.785555 -2.542488 0.155512 6 1 0 0.404305 -1.050867 0.765351 7 1 0 2.629747 -1.878031 0.216335 8 1 0 2.042931 -3.581057 0.252953 9 6 0 -0.878325 -2.946370 -1.472208 10 6 0 0.352525 -3.379356 -1.944371 11 1 0 -1.134109 -1.907764 -1.566420 12 1 0 -1.722524 -3.610908 -1.534597 13 6 0 1.477885 -2.571605 -1.838163 14 1 0 0.498203 -4.436884 -2.084300 15 1 0 2.425696 -2.949375 -2.180206 16 1 0 1.365655 -1.510000 -1.955553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390138 0.000000 3 H 1.074484 2.128370 0.000000 4 H 1.076160 2.131089 1.802050 0.000000 5 C 2.413804 1.390645 2.707414 3.380178 0.000000 6 H 2.122331 1.075851 3.057434 2.438542 2.122426 7 H 3.379228 2.130239 3.758339 4.252376 1.076040 8 H 2.708449 2.129175 2.559634 3.759962 1.074413 9 C 2.019475 2.677603 2.392443 2.453682 3.147833 10 C 2.674126 2.878094 2.776009 3.475162 2.676459 11 H 2.389991 2.776467 3.105497 2.540212 3.448530 12 H 2.457688 3.481479 2.546299 2.630445 4.037897 13 C 3.145188 2.676202 3.446534 4.034651 2.017486 14 H 3.199891 3.576889 2.923834 4.041071 3.203556 15 H 4.035302 3.480327 4.163080 4.998601 2.455793 16 H 3.447010 2.775321 4.021959 4.163849 2.387245 6 7 8 9 10 6 H 0.000000 7 H 2.436845 0.000000 8 H 3.057697 1.801663 0.000000 9 C 3.200741 4.037214 3.451485 0.000000 10 C 3.573113 3.479708 2.779639 1.387590 0.000000 11 H 2.922011 4.164819 4.025371 1.073780 2.125678 12 H 4.045612 5.001089 4.168318 1.076185 2.127758 13 C 3.200548 2.455361 2.389778 2.413732 1.389309 14 H 4.426561 4.047732 2.929399 2.119226 1.076647 15 H 4.045573 2.633026 2.542794 3.379028 2.130386 16 H 2.922039 2.539778 3.102495 2.707809 2.126276 11 12 13 14 15 11 H 0.000000 12 H 1.802205 0.000000 13 C 2.708697 3.378597 0.000000 14 H 3.054356 2.432290 2.121233 0.000000 15 H 3.759507 4.249961 1.076127 2.436619 0.000000 16 H 2.560949 3.758705 1.073955 3.055438 1.801654 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954407 -1.223041 -0.258038 2 6 0 1.412865 -0.024798 0.277230 3 1 0 0.799028 -1.291762 -1.319005 4 1 0 1.259682 -2.148887 0.197741 5 6 0 0.997180 1.190383 -0.256093 6 1 0 1.805895 -0.032361 1.278692 7 1 0 1.337749 2.102770 0.201536 8 1 0 0.845265 1.267454 -1.316916 9 6 0 -0.997973 -1.189708 0.257116 10 6 0 -1.411400 0.023408 -0.274705 11 1 0 -0.842764 -1.265769 1.316893 12 1 0 -1.340061 -2.101849 -0.200212 13 6 0 -0.954202 1.223625 0.255038 14 1 0 -1.809134 0.028986 -1.275177 15 1 0 -1.263804 2.147427 -0.201894 16 1 0 -0.797123 1.294773 1.315059 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5883297 4.0379703 2.4715070 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 231.7712578568 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) = -231.619310866 A.U. after 12 cycles Convg = 0.5405D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000677417 0.000595449 0.000606874 2 6 -0.000218384 -0.001057867 -0.000333977 3 1 -0.000025346 0.000202785 -0.000111112 4 1 0.000172759 -0.000077689 0.000174379 5 6 -0.000734393 0.000090289 0.000083827 6 1 -0.000029589 -0.000034581 -0.000088386 7 1 0.000069961 -0.000094933 -0.000004429 8 1 -0.000112074 0.000120154 0.000134306 9 6 -0.000593992 0.000257131 -0.000037853 10 6 0.001036915 -0.001892171 -0.000884240 11 1 -0.000229943 0.000290275 0.000031673 12 1 -0.000011085 0.000258135 0.000078754 13 6 -0.000011860 0.000576027 0.000406565 14 1 0.000052886 0.000470015 0.000226795 15 1 -0.000150704 0.000042164 -0.000041191 16 1 0.000107432 0.000254819 -0.000241985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001892171 RMS 0.000461119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000710070 RMS 0.000113359 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02609 0.00159 0.00439 0.00596 0.00775 Eigenvalues --- 0.00873 0.00911 0.00932 0.01091 0.01124 Eigenvalues --- 0.01164 0.01205 0.01294 0.01373 0.01457 Eigenvalues --- 0.01622 0.01738 0.01986 0.02213 0.02672 Eigenvalues --- 0.03208 0.03552 0.03754 0.04677 0.05519 Eigenvalues --- 0.05644 0.06267 0.07200 0.16883 0.22379 Eigenvalues --- 0.22790 0.25725 0.26008 0.26127 0.27163 Eigenvalues --- 0.28464 0.31087 0.31271 0.31671 0.32291 Eigenvalues --- 0.33221 0.39097 Eigenvectors required to have negative eigenvalues: R4 R21 R17 R6 R25 1 -0.30812 0.29810 -0.18800 -0.17235 0.16805 R23 R24 R15 R7 R27 1 0.16678 0.16074 -0.15092 -0.14952 0.14902 RFO step: Lambda0=8.711173130D-07 Lambda=-2.45415283D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00145738 RMS(Int)= 0.00000411 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62698 -0.00071 0.00000 -0.00186 -0.00185 2.62513 R2 2.03048 -0.00005 0.00000 -0.00052 -0.00052 2.02996 R3 2.03365 -0.00009 0.00000 -0.00030 -0.00030 2.03335 R4 3.81625 0.00010 0.00000 0.00151 0.00151 3.81777 R5 5.05337 0.00025 0.00000 0.00518 0.00518 5.05854 R6 4.51643 0.00013 0.00000 0.00382 0.00383 4.52025 R7 4.64436 0.00008 0.00000 -0.00155 -0.00155 4.64281 R8 2.62794 -0.00051 0.00000 -0.00280 -0.00280 2.62514 R9 2.03306 -0.00004 0.00000 0.00002 0.00002 2.03308 R10 5.05994 -0.00013 0.00000 -0.00196 -0.00196 5.05798 R11 5.43881 0.00008 0.00000 0.00179 0.00178 5.44059 R12 5.24676 0.00005 0.00000 0.00044 0.00044 5.24720 R13 5.05729 -0.00009 0.00000 0.00092 0.00092 5.05821 R14 5.24460 0.00014 0.00000 0.00380 0.00380 5.24839 R15 4.52106 -0.00006 0.00000 -0.00060 -0.00060 4.52046 R16 5.24590 0.00000 0.00000 0.00199 0.00198 5.24788 R17 4.63679 -0.00001 0.00000 0.00645 0.00645 4.64324 R18 2.03342 0.00002 0.00000 -0.00010 -0.00011 2.03332 R19 2.03035 -0.00004 0.00000 -0.00036 -0.00036 2.02999 R20 5.05777 -0.00001 0.00000 0.00080 0.00080 5.05857 R21 3.81250 0.00001 0.00000 0.00514 0.00514 3.81763 R22 6.05384 -0.00018 0.00000 -0.00624 -0.00624 6.04760 R23 4.64078 0.00004 0.00000 0.00197 0.00198 4.64275 R24 4.51124 0.00011 0.00000 0.00945 0.00945 4.52069 R25 4.63996 -0.00006 0.00000 0.00284 0.00284 4.64280 R26 5.25276 -0.00012 0.00000 -0.00385 -0.00386 5.24890 R27 4.51603 -0.00001 0.00000 0.00479 0.00479 4.52081 R28 2.62217 0.00067 0.00000 0.00355 0.00355 2.62571 R29 2.02915 0.00013 0.00000 0.00089 0.00089 2.03004 R30 2.03369 -0.00015 0.00000 -0.00036 -0.00036 2.03334 R31 2.62541 0.00021 0.00000 -0.00004 -0.00003 2.62538 R32 2.03457 -0.00040 0.00000 -0.00155 -0.00155 2.03302 R33 2.03359 -0.00012 0.00000 -0.00027 -0.00027 2.03332 R34 2.02948 0.00008 0.00000 0.00048 0.00048 2.02997 A1 2.07490 0.00003 0.00000 -0.00001 -0.00001 2.07489 A2 2.07709 -0.00001 0.00000 -0.00037 -0.00037 2.07671 A3 2.22314 0.00009 0.00000 -0.00078 -0.00078 2.22235 A4 1.98689 -0.00005 0.00000 -0.00025 -0.00025 1.98665 A5 2.14218 -0.00006 0.00000 -0.00120 -0.00120 2.14098 A6 1.43574 -0.00006 0.00000 -0.00019 -0.00019 1.43556 A7 2.28447 0.00011 0.00000 0.00331 0.00332 2.28778 A8 1.48954 -0.00004 0.00000 0.00329 0.00329 1.49284 A9 1.51801 -0.00001 0.00000 0.00206 0.00206 1.52006 A10 0.85950 0.00016 0.00000 -0.00005 -0.00005 0.85945 A11 0.85114 0.00007 0.00000 0.00061 0.00061 0.85174 A12 0.76134 -0.00003 0.00000 -0.00047 -0.00047 0.76086 A13 2.10244 0.00013 0.00000 0.00099 0.00099 2.10344 A14 2.06331 -0.00006 0.00000 -0.00063 -0.00063 2.06268 A15 1.67821 0.00014 0.00000 0.00131 0.00130 1.67951 A16 1.86628 0.00012 0.00000 0.00017 0.00017 1.86645 A17 2.06273 -0.00005 0.00000 -0.00004 -0.00004 2.06269 A18 1.67916 0.00012 0.00000 0.00044 0.00044 1.67959 A19 1.86641 0.00012 0.00000 0.00015 0.00015 1.86656 A20 1.91013 -0.00006 0.00000 -0.00053 -0.00053 1.90960 A21 2.13781 0.00004 0.00000 -0.00008 -0.00008 2.13773 A22 1.51585 -0.00009 0.00000 -0.00071 -0.00071 1.51515 A23 1.91147 -0.00004 0.00000 -0.00163 -0.00163 1.90983 A24 1.51693 -0.00005 0.00000 -0.00146 -0.00146 1.51547 A25 0.93542 0.00012 0.00000 -0.00039 -0.00039 0.93503 A26 1.03875 0.00010 0.00000 -0.00106 -0.00106 1.03768 A27 0.76999 0.00016 0.00000 0.00056 0.00056 0.77055 A28 0.77036 0.00007 0.00000 -0.00004 -0.00004 0.77032 A29 1.03914 0.00012 0.00000 -0.00126 -0.00127 1.03788 A30 0.95888 0.00010 0.00000 -0.00213 -0.00213 0.95675 A31 2.07512 0.00001 0.00000 0.00163 0.00164 2.07676 A32 2.07556 -0.00001 0.00000 -0.00086 -0.00086 2.07470 A33 1.63790 0.00005 0.00000 0.00094 0.00095 1.63885 A34 2.22343 0.00009 0.00000 -0.00090 -0.00091 2.22252 A35 1.98651 -0.00005 0.00000 0.00014 0.00014 1.98665 A36 2.28827 0.00001 0.00000 -0.00078 -0.00078 2.28749 A37 2.37451 0.00000 0.00000 -0.00128 -0.00129 2.37322 A38 1.52235 -0.00002 0.00000 -0.00234 -0.00234 1.52001 A39 1.49162 -0.00005 0.00000 0.00096 0.00096 1.49259 A40 1.14621 0.00001 0.00000 -0.00285 -0.00285 1.14336 A41 1.43403 0.00000 0.00000 0.00168 0.00168 1.43571 A42 2.14172 0.00000 0.00000 -0.00057 -0.00058 2.14114 A43 0.85203 -0.00001 0.00000 -0.00033 -0.00033 0.85171 A44 0.85959 0.00009 0.00000 -0.00034 -0.00034 0.85925 A45 0.70636 0.00004 0.00000 0.00162 0.00162 0.70798 A46 0.85236 0.00002 0.00000 0.00116 0.00116 0.85352 A47 1.12275 0.00004 0.00000 0.00067 0.00066 1.12342 A48 0.76184 -0.00003 0.00000 -0.00107 -0.00107 0.76078 A49 0.85955 -0.00013 0.00000 -0.00021 -0.00021 0.85935 A50 0.85239 -0.00015 0.00000 -0.00079 -0.00079 0.85160 A51 2.28914 -0.00011 0.00000 -0.00166 -0.00166 2.28748 A52 0.76161 -0.00003 0.00000 -0.00079 -0.00079 0.76082 A53 2.13958 -0.00003 0.00000 0.00120 0.00120 2.14078 A54 1.49337 0.00003 0.00000 -0.00066 -0.00066 1.49271 A55 2.22261 -0.00017 0.00000 -0.00023 -0.00023 2.22238 A56 1.43356 -0.00001 0.00000 0.00181 0.00181 1.43537 A57 1.52164 0.00005 0.00000 -0.00178 -0.00178 1.51986 A58 2.07518 0.00011 0.00000 -0.00022 -0.00022 2.07495 A59 2.07535 0.00000 0.00000 0.00159 0.00159 2.07694 A60 1.98813 -0.00004 0.00000 -0.00160 -0.00160 1.98652 A61 0.93606 -0.00022 0.00000 -0.00121 -0.00120 0.93486 A62 1.03875 -0.00017 0.00000 -0.00120 -0.00120 1.03755 A63 1.68017 -0.00022 0.00000 -0.00085 -0.00086 1.67931 A64 1.91244 0.00006 0.00000 -0.00232 -0.00231 1.91012 A65 0.77108 -0.00014 0.00000 -0.00071 -0.00071 0.77037 A66 0.77092 -0.00010 0.00000 -0.00066 -0.00066 0.77026 A67 2.14218 -0.00004 0.00000 -0.00390 -0.00390 2.13828 A68 1.03865 -0.00017 0.00000 -0.00098 -0.00098 1.03767 A69 0.95763 -0.00013 0.00000 -0.00101 -0.00101 0.95661 A70 1.86574 -0.00015 0.00000 0.00051 0.00051 1.86625 A71 1.51781 0.00008 0.00000 -0.00207 -0.00207 1.51574 A72 1.68142 -0.00021 0.00000 -0.00221 -0.00221 1.67921 A73 1.86826 -0.00016 0.00000 -0.00208 -0.00208 1.86618 A74 1.51995 0.00005 0.00000 -0.00391 -0.00391 1.51605 A75 2.10724 -0.00025 0.00000 -0.00408 -0.00408 2.10316 A76 2.06094 0.00010 0.00000 0.00188 0.00188 2.06282 A77 2.06169 0.00013 0.00000 0.00122 0.00122 2.06291 A78 0.85209 -0.00008 0.00000 -0.00047 -0.00047 0.85161 A79 0.86058 -0.00011 0.00000 -0.00133 -0.00133 0.85925 A80 2.28955 -0.00006 0.00000 -0.00208 -0.00208 2.28747 A81 0.76154 -0.00001 0.00000 -0.00071 -0.00071 0.76084 A82 2.22458 -0.00007 0.00000 -0.00196 -0.00197 2.22261 A83 1.52271 0.00006 0.00000 -0.00273 -0.00273 1.51998 A84 1.43161 0.00002 0.00000 0.00394 0.00394 1.43554 A85 1.49231 0.00004 0.00000 0.00037 0.00037 1.49268 A86 2.13874 0.00002 0.00000 0.00233 0.00232 2.14106 A87 2.07720 -0.00012 0.00000 -0.00013 -0.00013 2.07706 A88 2.07341 0.00014 0.00000 0.00123 0.00124 2.07465 A89 1.98702 -0.00002 0.00000 -0.00064 -0.00064 1.98637 D1 0.62768 -0.00006 0.00000 -0.00244 -0.00244 0.62523 D2 -2.86938 -0.00001 0.00000 -0.00145 -0.00146 -2.87084 D3 1.38825 -0.00003 0.00000 -0.00010 -0.00010 1.38814 D4 1.74337 0.00000 0.00000 0.00041 0.00041 1.74378 D5 -3.09891 -0.00012 0.00000 -0.00367 -0.00367 -3.10258 D6 -0.31278 -0.00007 0.00000 -0.00268 -0.00268 -0.31546 D7 -2.33834 -0.00009 0.00000 -0.00133 -0.00133 -2.33967 D8 -1.98321 -0.00006 0.00000 -0.00082 -0.00082 -1.98403 D9 -1.17304 -0.00007 0.00000 -0.00158 -0.00158 -1.17462 D10 1.61309 -0.00002 0.00000 -0.00059 -0.00059 1.61250 D11 -0.41247 -0.00004 0.00000 0.00076 0.00076 -0.41171 D12 -0.05734 -0.00001 0.00000 0.00127 0.00127 -0.05607 D13 2.54935 0.00003 0.00000 -0.00009 -0.00009 2.54927 D14 3.00762 0.00007 0.00000 0.00045 0.00045 3.00807 D15 2.15897 -0.00006 0.00000 -0.00365 -0.00365 2.15532 D16 -1.98014 0.00000 0.00000 -0.00354 -0.00354 -1.98368 D17 2.07149 0.00003 0.00000 -0.00061 -0.00061 2.07089 D18 2.52976 0.00008 0.00000 -0.00007 -0.00007 2.52969 D19 1.68111 -0.00006 0.00000 -0.00417 -0.00417 1.67694 D20 -2.45800 0.00000 0.00000 -0.00406 -0.00406 -2.46206 D21 3.10079 -0.00013 0.00000 -0.00154 -0.00154 3.09925 D22 -2.72413 -0.00008 0.00000 -0.00100 -0.00100 -2.72513 D23 2.71040 -0.00022 0.00000 -0.00510 -0.00510 2.70530 D24 -1.42871 -0.00016 0.00000 -0.00499 -0.00499 -1.43370 D25 3.10094 0.00010 0.00000 0.00129 0.00129 3.10223 D26 -0.62886 -0.00001 0.00000 0.00301 0.00301 -0.62586 D27 0.49238 0.00003 0.00000 0.00042 0.00042 0.49280 D28 1.17017 0.00004 0.00000 0.00400 0.00400 1.17417 D29 0.31469 0.00005 0.00000 0.00042 0.00042 0.31511 D30 2.86808 -0.00006 0.00000 0.00214 0.00214 2.87021 D31 -2.29387 -0.00002 0.00000 -0.00045 -0.00045 -2.29432 D32 -1.61608 -0.00001 0.00000 0.00313 0.00313 -1.61295 D33 2.33904 0.00003 0.00000 0.00005 0.00005 2.33910 D34 -1.39076 -0.00008 0.00000 0.00177 0.00177 -1.38899 D35 -0.26952 -0.00003 0.00000 -0.00082 -0.00082 -0.27033 D36 0.40827 -0.00002 0.00000 0.00277 0.00276 0.41104 D37 1.98371 -0.00001 0.00000 -0.00035 -0.00035 1.98336 D38 -1.74609 -0.00012 0.00000 0.00137 0.00136 -1.74472 D39 -0.62484 -0.00007 0.00000 -0.00122 -0.00122 -0.62607 D40 0.05294 -0.00006 0.00000 0.00236 0.00236 0.05530 D41 1.67688 0.00000 0.00000 0.00009 0.00009 1.67697 D42 2.70593 0.00009 0.00000 -0.00054 -0.00054 2.70540 D43 2.15283 0.00005 0.00000 0.00277 0.00277 2.15560 D44 -2.46240 -0.00001 0.00000 0.00007 0.00007 -2.46233 D45 -1.43334 0.00007 0.00000 -0.00056 -0.00056 -1.43390 D46 -1.98644 0.00004 0.00000 0.00275 0.00275 -1.98370 D47 2.06905 -0.00004 0.00000 0.00186 0.00186 2.07091 D48 3.09811 0.00005 0.00000 0.00123 0.00123 3.09934 D49 2.54501 0.00001 0.00000 0.00454 0.00454 2.54955 D50 2.52760 -0.00005 0.00000 0.00213 0.00213 2.52972 D51 -2.72653 0.00004 0.00000 0.00150 0.00150 -2.72503 D52 3.00355 0.00000 0.00000 0.00480 0.00480 3.00836 D53 -2.41955 -0.00001 0.00000 0.00013 0.00013 -2.41943 D54 2.41892 -0.00001 0.00000 0.00061 0.00061 2.41952 D55 -3.13931 0.00000 0.00000 -0.00195 -0.00195 -3.14127 D56 -1.69716 0.00001 0.00000 -0.00032 -0.00032 -1.69747 D57 3.14132 0.00002 0.00000 0.00016 0.00016 3.14148 D58 -2.41692 0.00002 0.00000 -0.00239 -0.00240 -2.41931 D59 3.13769 0.00006 0.00000 0.00378 0.00378 3.14146 D60 1.69297 0.00006 0.00000 0.00426 0.00426 1.69723 D61 2.41792 0.00006 0.00000 0.00170 0.00170 2.41962 D62 0.90303 0.00002 0.00000 -0.00004 -0.00004 0.90299 D63 -2.70672 -0.00009 0.00000 0.00113 0.00113 -2.70559 D64 -1.67813 -0.00001 0.00000 0.00103 0.00102 -1.67710 D65 -2.15224 0.00001 0.00000 -0.00306 -0.00306 -2.15531 D66 1.43190 -0.00008 0.00000 0.00178 0.00178 1.43368 D67 2.46048 0.00000 0.00000 0.00168 0.00167 2.46216 D68 1.98637 0.00003 0.00000 -0.00241 -0.00241 1.98396 D69 -3.10216 -0.00010 0.00000 0.00214 0.00214 -3.10002 D70 -2.07357 -0.00002 0.00000 0.00204 0.00204 -2.07153 D71 -2.54769 0.00001 0.00000 -0.00205 -0.00205 -2.54974 D72 2.72298 -0.00009 0.00000 0.00136 0.00136 2.72434 D73 -2.53162 -0.00002 0.00000 0.00126 0.00126 -2.53036 D74 -3.00574 0.00001 0.00000 -0.00283 -0.00283 -3.00857 D75 2.02811 -0.00007 0.00000 0.00118 0.00118 2.02929 D76 -2.54653 -0.00003 0.00000 -0.00265 -0.00265 -2.54918 D77 -3.00548 -0.00006 0.00000 -0.00251 -0.00251 -3.00800 D78 -2.15242 0.00000 0.00000 -0.00239 -0.00239 -2.15480 D79 -3.10356 0.00012 0.00000 0.00378 0.00379 -3.09977 D80 2.72068 0.00009 0.00000 0.00392 0.00392 2.72460 D81 -2.70944 0.00015 0.00000 0.00405 0.00405 -2.70539 D82 -2.07402 0.00004 0.00000 0.00260 0.00261 -2.07141 D83 -2.53297 0.00002 0.00000 0.00274 0.00275 -2.53023 D84 -1.67990 0.00007 0.00000 0.00287 0.00287 -1.67703 D85 2.02701 0.00001 0.00000 0.00192 0.00192 2.02893 D86 0.90604 -0.00003 0.00000 -0.00295 -0.00295 0.90309 D87 -0.41083 0.00001 0.00000 -0.00073 -0.00073 -0.41156 D88 -0.05519 -0.00003 0.00000 -0.00081 -0.00081 -0.05600 D89 -1.17112 0.00002 0.00000 -0.00314 -0.00314 -1.17425 D90 1.61911 -0.00003 0.00000 -0.00596 -0.00596 1.61315 D91 1.38655 -0.00003 0.00000 0.00154 0.00154 1.38810 D92 1.74220 -0.00007 0.00000 0.00147 0.00146 1.74366 D93 0.62627 -0.00002 0.00000 -0.00087 -0.00087 0.62540 D94 -2.86668 -0.00007 0.00000 -0.00369 -0.00369 -2.87037 D95 -2.34004 0.00009 0.00000 0.00059 0.00059 -2.33946 D96 -1.98440 0.00004 0.00000 0.00051 0.00051 -1.98389 D97 -3.10033 0.00009 0.00000 -0.00182 -0.00182 -3.10215 D98 -0.31010 0.00005 0.00000 -0.00464 -0.00465 -0.31474 D99 0.40510 0.00008 0.00000 0.00574 0.00574 0.41084 D100 2.33957 -0.00002 0.00000 -0.00032 -0.00032 2.33925 D101 -1.38928 -0.00003 0.00000 0.00032 0.00032 -1.38896 D102 0.04832 0.00015 0.00000 0.00687 0.00686 0.05518 D103 1.98279 0.00006 0.00000 0.00080 0.00080 1.98360 D104 -1.74606 0.00004 0.00000 0.00144 0.00144 -1.74461 D105 1.16781 0.00005 0.00000 0.00591 0.00590 1.17371 D106 3.10228 -0.00005 0.00000 -0.00015 -0.00016 3.10212 D107 -0.62657 -0.00007 0.00000 0.00049 0.00048 -0.62609 D108 -1.62227 0.00010 0.00000 0.00860 0.00860 -1.61368 D109 0.31220 0.00000 0.00000 0.00254 0.00254 0.31474 D110 2.86654 -0.00001 0.00000 0.00318 0.00318 2.86971 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.007484 0.001800 NO RMS Displacement 0.001458 0.001200 NO Predicted change in Energy=-1.185023D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569885 -2.920492 0.524036 2 6 0 0.552559 -2.108825 0.629275 3 1 0 -0.455465 -3.982048 0.642068 4 1 0 -1.518761 -2.544980 0.865214 5 6 0 1.784329 -2.543592 0.156518 6 1 0 0.404395 -1.051797 0.764239 7 1 0 2.629714 -1.880737 0.217264 8 1 0 2.039684 -3.582537 0.253175 9 6 0 -0.877488 -2.946343 -1.472518 10 6 0 0.354354 -3.381588 -1.945537 11 1 0 -1.132513 -1.907219 -1.568442 12 1 0 -1.723243 -3.608750 -1.533211 13 6 0 1.477016 -2.570030 -1.840002 14 1 0 0.502123 -4.438570 -2.081032 15 1 0 2.426087 -2.945414 -2.180732 16 1 0 1.362623 -1.508530 -1.958582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389157 0.000000 3 H 1.074209 2.127261 0.000000 4 H 1.076001 2.129851 1.801543 0.000000 5 C 2.412353 1.389165 2.705844 3.378262 0.000000 6 H 2.121070 1.075861 3.056248 2.436867 2.121083 7 H 3.378259 2.129871 3.756900 4.250989 1.075984 8 H 2.705831 2.127163 2.556681 3.756814 1.074224 9 C 2.020276 2.676565 2.392125 2.457095 3.146623 10 C 2.676867 2.879038 2.777059 3.479769 2.676882 11 H 2.392015 2.776701 3.106391 2.545311 3.447959 12 H 2.456868 3.479280 2.545280 2.631703 4.036435 13 C 3.146633 2.676687 3.448035 4.036521 2.020205 14 H 3.200023 3.574356 2.922442 4.043517 3.200254 15 H 4.036365 3.479386 4.164872 4.999997 2.456838 16 H 3.448422 2.777330 4.023321 4.165384 2.392245 6 7 8 9 10 6 H 0.000000 7 H 2.436877 0.000000 8 H 3.056142 1.801541 0.000000 9 C 3.199314 4.036254 3.448573 0.000000 10 C 3.573977 3.479586 2.777598 1.389468 0.000000 11 H 2.921512 4.164589 4.023408 1.074252 2.127613 12 H 4.042663 4.999842 4.165511 1.075996 2.130264 13 C 3.199627 2.456863 2.392311 2.412539 1.389292 14 H 4.424404 4.043676 2.923253 2.121405 1.075828 15 H 4.043004 2.631613 2.545415 3.378636 2.130174 16 H 2.922423 2.545263 3.106733 2.705857 2.127233 11 12 13 14 15 11 H 0.000000 12 H 1.801502 0.000000 13 C 2.706050 3.378567 0.000000 14 H 3.056554 2.437409 2.121310 0.000000 15 H 3.757178 4.251616 1.075986 2.437436 0.000000 16 H 2.556729 3.756918 1.074211 3.056238 1.801373 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977582 -1.205673 -0.256883 2 6 0 1.412403 0.000642 0.277429 3 1 0 0.823310 -1.277788 -1.317508 4 1 0 1.302089 -2.124890 0.198653 5 6 0 0.976405 1.206679 -0.256575 6 1 0 1.804425 0.000698 1.279325 7 1 0 1.299723 2.126098 0.199360 8 1 0 0.822676 1.278893 -1.317287 9 6 0 -0.976275 -1.206750 0.256884 10 6 0 -1.412643 -0.000678 -0.277526 11 1 0 -0.821760 -1.278724 1.317527 12 1 0 -1.299464 -2.126467 -0.198568 13 6 0 -0.977542 1.205789 0.256570 14 1 0 -1.805204 -0.001031 -1.279176 15 1 0 -1.301566 2.125149 -0.198989 16 1 0 -0.823808 1.278004 1.317269 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906167 4.0339970 2.4716094 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 231.7611128328 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) = -231.619322281 A.U. after 11 cycles Convg = 0.8707D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066527 -0.000021091 0.000017798 2 6 -0.000015256 0.000127614 0.000029820 3 1 -0.000000165 -0.000021938 0.000003666 4 1 -0.000014315 -0.000033371 -0.000008651 5 6 0.000070217 -0.000015689 -0.000004922 6 1 -0.000004747 0.000001265 -0.000010737 7 1 0.000028380 -0.000020641 0.000004789 8 1 0.000012624 -0.000016143 -0.000034081 9 6 0.000137936 -0.000059130 -0.000048168 10 6 -0.000151066 0.000062511 0.000053627 11 1 0.000019441 -0.000010325 -0.000011071 12 1 -0.000004299 0.000009070 -0.000024638 13 6 -0.000015237 -0.000009674 -0.000025284 14 1 0.000004260 -0.000016201 0.000039966 15 1 -0.000001777 -0.000009073 -0.000021121 16 1 0.000000531 0.000032818 0.000039007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151066 RMS 0.000044346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104804 RMS 0.000013299 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 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02605 0.00118 0.00390 0.00604 0.00796 Eigenvalues --- 0.00839 0.00893 0.00925 0.01098 0.01138 Eigenvalues --- 0.01178 0.01202 0.01302 0.01363 0.01443 Eigenvalues --- 0.01649 0.01755 0.02001 0.02218 0.02695 Eigenvalues --- 0.03196 0.03491 0.03740 0.04683 0.05518 Eigenvalues --- 0.05656 0.06296 0.07401 0.16945 0.22400 Eigenvalues --- 0.22973 0.25737 0.26065 0.26159 0.27367 Eigenvalues --- 0.28479 0.31105 0.31275 0.31751 0.32311 Eigenvalues --- 0.33233 0.39100 Eigenvectors required to have negative eigenvalues: R4 R21 R17 R6 R23 1 -0.30731 0.29895 -0.18941 -0.17085 0.16952 R25 R24 R27 R7 R15 1 0.16917 0.15862 0.15048 -0.14813 -0.14748 RFO step: Lambda0=7.415871708D-09 Lambda=-6.98376910D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060359 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62513 0.00006 0.00000 0.00039 0.00039 2.62551 R2 2.02996 0.00001 0.00000 0.00006 0.00006 2.03002 R3 2.03335 -0.00001 0.00000 0.00000 0.00000 2.03335 R4 3.81777 0.00000 0.00000 0.00024 0.00024 3.81800 R5 5.05854 -0.00002 0.00000 -0.00001 -0.00001 5.05854 R6 4.52025 0.00000 0.00000 0.00087 0.00087 4.52112 R7 4.64281 0.00000 0.00000 0.00038 0.00038 4.64318 R8 2.62514 0.00007 0.00000 0.00035 0.00035 2.62549 R9 2.03308 0.00000 0.00000 -0.00004 -0.00004 2.03305 R10 5.05798 0.00001 0.00000 0.00077 0.00077 5.05875 R11 5.44059 0.00000 0.00000 0.00008 0.00008 5.44067 R12 5.24720 -0.00001 0.00000 0.00160 0.00160 5.24881 R13 5.05821 0.00001 0.00000 -0.00002 -0.00002 5.05818 R14 5.24839 -0.00001 0.00000 -0.00156 -0.00156 5.24683 R15 4.52046 0.00001 0.00000 -0.00062 -0.00062 4.51984 R16 5.24788 0.00000 0.00000 -0.00038 -0.00038 5.24750 R17 4.64324 0.00001 0.00000 0.00071 0.00071 4.64395 R18 2.03332 0.00001 0.00000 0.00001 0.00001 2.03332 R19 2.02999 0.00001 0.00000 0.00004 0.00004 2.03003 R20 5.05857 0.00001 0.00000 -0.00076 -0.00076 5.05781 R21 3.81763 0.00000 0.00000 0.00048 0.00048 3.81811 R22 6.04760 0.00000 0.00000 -0.00377 -0.00377 6.04384 R23 4.64275 0.00000 0.00000 0.00065 0.00065 4.64340 R24 4.52069 -0.00001 0.00000 0.00046 0.00046 4.52115 R25 4.64280 0.00001 0.00000 0.00080 0.00080 4.64360 R26 5.24890 0.00001 0.00000 -0.00367 -0.00367 5.24523 R27 4.52081 0.00000 0.00000 -0.00087 -0.00087 4.51995 R28 2.62571 -0.00010 0.00000 -0.00060 -0.00060 2.62511 R29 2.03004 0.00000 0.00000 -0.00009 -0.00009 2.02996 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03333 R31 2.62538 0.00000 0.00000 -0.00008 -0.00007 2.62531 R32 2.03302 0.00001 0.00000 0.00004 0.00004 2.03306 R33 2.03332 0.00001 0.00000 0.00003 0.00003 2.03335 R34 2.02997 0.00002 0.00000 0.00012 0.00012 2.03009 A1 2.07489 0.00000 0.00000 -0.00010 -0.00010 2.07479 A2 2.07671 0.00000 0.00000 0.00037 0.00037 2.07709 A3 2.22235 -0.00002 0.00000 0.00010 0.00010 2.22246 A4 1.98665 0.00000 0.00000 -0.00027 -0.00027 1.98638 A5 2.14098 0.00000 0.00000 -0.00064 -0.00064 2.14034 A6 1.43556 0.00000 0.00000 -0.00050 -0.00050 1.43506 A7 2.28778 -0.00001 0.00000 0.00015 0.00015 2.28794 A8 1.49284 0.00001 0.00000 0.00049 0.00049 1.49333 A9 1.52006 0.00001 0.00000 0.00024 0.00024 1.52030 A10 0.85945 -0.00002 0.00000 -0.00035 -0.00035 0.85910 A11 0.85174 -0.00002 0.00000 -0.00011 -0.00011 0.85163 A12 0.76086 0.00000 0.00000 -0.00011 -0.00011 0.76075 A13 2.10344 -0.00002 0.00000 -0.00042 -0.00042 2.10302 A14 2.06268 0.00001 0.00000 0.00028 0.00028 2.06296 A15 1.67951 -0.00001 0.00000 -0.00007 -0.00007 1.67945 A16 1.86645 0.00000 0.00000 -0.00026 -0.00026 1.86619 A17 2.06269 0.00001 0.00000 0.00023 0.00023 2.06292 A18 1.67959 -0.00002 0.00000 -0.00048 -0.00048 1.67912 A19 1.86656 -0.00002 0.00000 -0.00050 -0.00050 1.86606 A20 1.90960 0.00001 0.00000 0.00076 0.00076 1.91036 A21 2.13773 0.00000 0.00000 0.00047 0.00047 2.13820 A22 1.51515 0.00001 0.00000 0.00089 0.00089 1.51604 A23 1.90983 0.00000 0.00000 -0.00011 -0.00011 1.90972 A24 1.51547 0.00000 0.00000 -0.00021 -0.00021 1.51526 A25 0.93503 -0.00002 0.00000 -0.00027 -0.00027 0.93476 A26 1.03768 -0.00001 0.00000 -0.00019 -0.00019 1.03749 A27 0.77055 -0.00002 0.00000 -0.00037 -0.00037 0.77018 A28 0.77032 0.00000 0.00000 0.00014 0.00014 0.77046 A29 1.03788 -0.00002 0.00000 -0.00065 -0.00065 1.03723 A30 0.95675 -0.00001 0.00000 -0.00062 -0.00062 0.95613 A31 2.07676 0.00001 0.00000 0.00059 0.00059 2.07735 A32 2.07470 0.00001 0.00000 0.00022 0.00022 2.07493 A33 1.63885 -0.00001 0.00000 0.00056 0.00056 1.63941 A34 2.22252 -0.00001 0.00000 -0.00039 -0.00039 2.22213 A35 1.98665 0.00000 0.00000 -0.00034 -0.00034 1.98631 A36 2.28749 0.00000 0.00000 0.00042 0.00042 2.28791 A37 2.37322 0.00000 0.00000 -0.00006 -0.00006 2.37316 A38 1.52001 0.00000 0.00000 -0.00047 -0.00047 1.51954 A39 1.49259 0.00000 0.00000 0.00102 0.00102 1.49361 A40 1.14336 0.00000 0.00000 -0.00197 -0.00197 1.14139 A41 1.43571 0.00000 0.00000 -0.00016 -0.00016 1.43555 A42 2.14114 0.00000 0.00000 -0.00067 -0.00067 2.14047 A43 0.85171 0.00000 0.00000 0.00001 0.00001 0.85172 A44 0.85925 0.00000 0.00000 0.00011 0.00011 0.85936 A45 0.70798 0.00000 0.00000 0.00073 0.00073 0.70871 A46 0.85352 0.00000 0.00000 0.00048 0.00048 0.85400 A47 1.12342 0.00001 0.00000 0.00068 0.00068 1.12410 A48 0.76078 0.00001 0.00000 -0.00002 -0.00002 0.76076 A49 0.85935 0.00001 0.00000 0.00001 0.00001 0.85936 A50 0.85160 0.00001 0.00000 0.00004 0.00004 0.85164 A51 2.28748 0.00001 0.00000 0.00007 0.00007 2.28754 A52 0.76082 0.00000 0.00000 -0.00008 -0.00008 0.76075 A53 2.14078 0.00000 0.00000 0.00052 0.00052 2.14131 A54 1.49271 0.00000 0.00000 -0.00003 -0.00003 1.49268 A55 2.22238 0.00002 0.00000 0.00000 0.00000 2.22238 A56 1.43537 0.00000 0.00000 0.00057 0.00057 1.43595 A57 1.51986 -0.00001 0.00000 0.00008 0.00008 1.51994 A58 2.07495 0.00000 0.00000 -0.00055 -0.00055 2.07440 A59 2.07694 0.00000 0.00000 0.00016 0.00016 2.07710 A60 1.98652 0.00000 0.00000 0.00004 0.00004 1.98657 A61 0.93486 0.00002 0.00000 0.00010 0.00010 0.93495 A62 1.03755 0.00002 0.00000 0.00030 0.00030 1.03785 A63 1.67931 0.00002 0.00000 0.00004 0.00004 1.67935 A64 1.91012 -0.00001 0.00000 -0.00093 -0.00093 1.90920 A65 0.77037 0.00001 0.00000 0.00008 0.00008 0.77044 A66 0.77026 0.00001 0.00000 0.00036 0.00036 0.77063 A67 2.13828 0.00000 0.00000 -0.00152 -0.00152 2.13677 A68 1.03767 0.00002 0.00000 0.00003 0.00003 1.03770 A69 0.95661 0.00002 0.00000 0.00012 0.00012 0.95673 A70 1.86625 0.00001 0.00000 0.00039 0.00038 1.86663 A71 1.51574 -0.00001 0.00000 -0.00099 -0.00099 1.51475 A72 1.67921 0.00002 0.00000 0.00038 0.00038 1.67959 A73 1.86618 0.00002 0.00000 0.00039 0.00039 1.86657 A74 1.51605 -0.00001 0.00000 -0.00215 -0.00215 1.51390 A75 2.10316 0.00002 0.00000 -0.00022 -0.00022 2.10294 A76 2.06282 -0.00001 0.00000 0.00014 0.00014 2.06296 A77 2.06291 -0.00001 0.00000 -0.00025 -0.00025 2.06267 A78 0.85161 0.00002 0.00000 0.00017 0.00017 0.85179 A79 0.85925 0.00002 0.00000 0.00021 0.00021 0.85946 A80 2.28747 0.00001 0.00000 0.00028 0.00028 2.28775 A81 0.76084 0.00000 0.00000 -0.00008 -0.00008 0.76075 A82 2.22261 0.00001 0.00000 -0.00064 -0.00064 2.22197 A83 1.51998 0.00000 0.00000 -0.00055 -0.00055 1.51943 A84 1.43554 -0.00001 0.00000 0.00082 0.00082 1.43637 A85 1.49268 0.00000 0.00000 0.00056 0.00056 1.49324 A86 2.14106 -0.00001 0.00000 0.00025 0.00025 2.14131 A87 2.07706 0.00000 0.00000 -0.00006 -0.00006 2.07700 A88 2.07465 0.00000 0.00000 0.00015 0.00015 2.07480 A89 1.98637 0.00000 0.00000 0.00020 0.00020 1.98657 D1 0.62523 0.00000 0.00000 -0.00011 -0.00011 0.62512 D2 -2.87084 0.00000 0.00000 0.00024 0.00024 -2.87060 D3 1.38814 0.00000 0.00000 0.00031 0.00031 1.38845 D4 1.74378 0.00000 0.00000 0.00053 0.00053 1.74432 D5 -3.10258 0.00001 0.00000 -0.00020 -0.00020 -3.10278 D6 -0.31546 0.00001 0.00000 0.00015 0.00015 -0.31531 D7 -2.33967 0.00001 0.00000 0.00022 0.00022 -2.33945 D8 -1.98403 0.00001 0.00000 0.00045 0.00045 -1.98358 D9 -1.17462 0.00001 0.00000 0.00064 0.00064 -1.17398 D10 1.61250 0.00000 0.00000 0.00099 0.00099 1.61348 D11 -0.41171 0.00001 0.00000 0.00106 0.00106 -0.41065 D12 -0.05607 0.00001 0.00000 0.00128 0.00128 -0.05479 D13 2.54927 0.00001 0.00000 0.00070 0.00070 2.54997 D14 3.00807 0.00000 0.00000 0.00087 0.00087 3.00894 D15 2.15532 0.00001 0.00000 -0.00046 -0.00046 2.15485 D16 -1.98368 0.00001 0.00000 -0.00105 -0.00105 -1.98473 D17 2.07089 -0.00001 0.00000 0.00062 0.00062 2.07151 D18 2.52969 -0.00001 0.00000 0.00079 0.00079 2.53048 D19 1.67694 0.00000 0.00000 -0.00055 -0.00055 1.67639 D20 -2.46206 -0.00001 0.00000 -0.00114 -0.00114 -2.46320 D21 3.09925 0.00001 0.00000 0.00069 0.00069 3.09994 D22 -2.72513 0.00001 0.00000 0.00086 0.00086 -2.72427 D23 2.70530 0.00002 0.00000 -0.00048 -0.00048 2.70482 D24 -1.43370 0.00001 0.00000 -0.00106 -0.00106 -1.43476 D25 3.10223 0.00000 0.00000 0.00090 0.00090 3.10313 D26 -0.62586 0.00001 0.00000 0.00168 0.00168 -0.62418 D27 0.49280 0.00000 0.00000 -0.00032 -0.00032 0.49248 D28 1.17417 0.00000 0.00000 0.00136 0.00136 1.17553 D29 0.31511 0.00000 0.00000 0.00055 0.00055 0.31566 D30 2.87021 0.00001 0.00000 0.00132 0.00132 2.87153 D31 -2.29432 0.00000 0.00000 -0.00068 -0.00068 -2.29500 D32 -1.61295 0.00000 0.00000 0.00101 0.00101 -1.61194 D33 2.33910 0.00000 0.00000 0.00124 0.00124 2.34033 D34 -1.38899 0.00001 0.00000 0.00201 0.00201 -1.38698 D35 -0.27033 0.00000 0.00000 0.00001 0.00001 -0.27032 D36 0.41104 0.00000 0.00000 0.00169 0.00169 0.41273 D37 1.98336 0.00000 0.00000 0.00141 0.00141 1.98477 D38 -1.74472 0.00002 0.00000 0.00218 0.00218 -1.74254 D39 -0.62607 0.00001 0.00000 0.00018 0.00018 -0.62589 D40 0.05530 0.00001 0.00000 0.00187 0.00186 0.05717 D41 1.67697 0.00000 0.00000 -0.00024 -0.00023 1.67673 D42 2.70540 -0.00001 0.00000 -0.00037 -0.00037 2.70503 D43 2.15560 0.00000 0.00000 -0.00053 -0.00053 2.15507 D44 -2.46233 0.00000 0.00000 0.00006 0.00006 -2.46226 D45 -1.43390 -0.00001 0.00000 -0.00007 -0.00007 -1.43397 D46 -1.98370 0.00000 0.00000 -0.00023 -0.00023 -1.98393 D47 2.07091 0.00001 0.00000 0.00079 0.00079 2.07170 D48 3.09934 -0.00001 0.00000 0.00065 0.00066 3.09999 D49 2.54955 0.00001 0.00000 0.00049 0.00049 2.55004 D50 2.52972 0.00001 0.00000 0.00098 0.00098 2.53070 D51 -2.72503 0.00000 0.00000 0.00085 0.00085 -2.72419 D52 3.00836 0.00002 0.00000 0.00068 0.00068 3.00904 D53 -2.41943 0.00000 0.00000 -0.00024 -0.00024 -2.41966 D54 2.41952 0.00000 0.00000 -0.00004 -0.00004 2.41948 D55 -3.14127 0.00000 0.00000 -0.00132 -0.00132 3.14060 D56 -1.69747 -0.00001 0.00000 0.00020 0.00020 -1.69727 D57 3.14148 -0.00001 0.00000 0.00040 0.00040 -3.14131 D58 -2.41931 -0.00001 0.00000 -0.00088 -0.00088 -2.42019 D59 3.14146 -0.00001 0.00000 0.00106 0.00106 -3.14066 D60 1.69723 -0.00001 0.00000 0.00125 0.00125 1.69848 D61 2.41962 -0.00001 0.00000 -0.00003 -0.00003 2.41960 D62 0.90299 0.00000 0.00000 -0.00002 -0.00002 0.90297 D63 -2.70559 0.00002 0.00000 0.00107 0.00107 -2.70452 D64 -1.67710 0.00001 0.00000 0.00076 0.00076 -1.67634 D65 -2.15531 0.00001 0.00000 -0.00112 -0.00112 -2.15642 D66 1.43368 0.00001 0.00000 0.00083 0.00083 1.43450 D67 2.46216 0.00000 0.00000 0.00052 0.00052 2.46268 D68 1.98396 0.00000 0.00000 -0.00136 -0.00136 1.98260 D69 -3.10002 0.00002 0.00000 0.00180 0.00180 -3.09822 D70 -2.07153 0.00001 0.00000 0.00150 0.00150 -2.07004 D71 -2.54974 0.00001 0.00000 -0.00038 -0.00038 -2.55012 D72 2.72434 0.00001 0.00000 0.00170 0.00170 2.72604 D73 -2.53036 0.00000 0.00000 0.00139 0.00139 -2.52897 D74 -3.00857 0.00000 0.00000 -0.00049 -0.00049 -3.00905 D75 2.02929 0.00001 0.00000 -0.00032 -0.00032 2.02897 D76 -2.54918 0.00000 0.00000 -0.00140 -0.00140 -2.55058 D77 -3.00800 0.00000 0.00000 -0.00144 -0.00144 -3.00944 D78 -2.15480 0.00000 0.00000 -0.00190 -0.00190 -2.15670 D79 -3.09977 -0.00001 0.00000 0.00146 0.00146 -3.09831 D80 2.72460 0.00000 0.00000 0.00141 0.00141 2.72601 D81 -2.70539 -0.00001 0.00000 0.00095 0.00095 -2.70444 D82 -2.07141 0.00000 0.00000 0.00137 0.00137 -2.07004 D83 -2.53023 0.00000 0.00000 0.00133 0.00133 -2.52890 D84 -1.67703 0.00000 0.00000 0.00087 0.00087 -1.67616 D85 2.02893 -0.00001 0.00000 0.00128 0.00128 2.03021 D86 0.90309 0.00000 0.00000 -0.00077 -0.00077 0.90231 D87 -0.41156 -0.00001 0.00000 0.00057 0.00057 -0.41099 D88 -0.05600 -0.00001 0.00000 0.00086 0.00086 -0.05514 D89 -1.17425 -0.00001 0.00000 -0.00035 -0.00035 -1.17460 D90 1.61315 -0.00001 0.00000 -0.00142 -0.00142 1.61173 D91 1.38810 0.00000 0.00000 0.00091 0.00091 1.38900 D92 1.74366 0.00001 0.00000 0.00119 0.00119 1.74486 D93 0.62540 0.00000 0.00000 -0.00002 -0.00002 0.62539 D94 -2.87037 0.00000 0.00000 -0.00108 -0.00109 -2.87146 D95 -2.33946 -0.00001 0.00000 0.00029 0.00029 -2.33917 D96 -1.98389 -0.00001 0.00000 0.00058 0.00058 -1.98331 D97 -3.10215 -0.00002 0.00000 -0.00063 -0.00063 -3.10278 D98 -0.31474 -0.00001 0.00000 -0.00170 -0.00170 -0.31644 D99 0.41084 0.00000 0.00000 0.00234 0.00234 0.41318 D100 2.33925 0.00001 0.00000 0.00088 0.00088 2.34013 D101 -1.38896 0.00001 0.00000 0.00147 0.00147 -1.38749 D102 0.05518 0.00000 0.00000 0.00248 0.00248 0.05766 D103 1.98360 0.00000 0.00000 0.00101 0.00101 1.98461 D104 -1.74461 0.00000 0.00000 0.00161 0.00161 -1.74301 D105 1.17371 0.00001 0.00000 0.00253 0.00253 1.17624 D106 3.10212 0.00001 0.00000 0.00107 0.00107 3.10319 D107 -0.62609 0.00001 0.00000 0.00166 0.00166 -0.62443 D108 -1.61368 0.00001 0.00000 0.00352 0.00352 -1.61015 D109 0.31474 0.00001 0.00000 0.00206 0.00206 0.31680 D110 2.86971 0.00001 0.00000 0.00265 0.00265 2.87236 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003771 0.001800 NO RMS Displacement 0.000604 0.001200 YES Predicted change in Energy=-3.455585D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570091 -2.919952 0.524065 2 6 0 0.552694 -2.108415 0.629353 3 1 0 -0.455801 -3.981551 0.642138 4 1 0 -1.519057 -2.544598 0.865167 5 6 0 1.784339 -2.544074 0.156542 6 1 0 0.405059 -1.051359 0.764521 7 1 0 2.630686 -1.882469 0.217616 8 1 0 2.038647 -3.583422 0.251869 9 6 0 -0.877262 -2.946821 -1.472668 10 6 0 0.354515 -3.381716 -1.945241 11 1 0 -1.132260 -1.907833 -1.569620 12 1 0 -1.722919 -3.609351 -1.533335 13 6 0 1.476577 -2.569334 -1.840178 14 1 0 0.503290 -4.438795 -2.079037 15 1 0 2.425741 -2.943998 -2.181490 16 1 0 1.361372 -1.507767 -1.957971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389361 0.000000 3 H 1.074242 2.127408 0.000000 4 H 1.076001 2.130262 1.801413 0.000000 5 C 2.412405 1.389351 2.705619 3.378546 0.000000 6 H 2.121410 1.075841 3.056483 2.437646 2.121379 7 H 3.378647 2.130405 3.756696 4.251835 1.075989 8 H 2.705513 2.127486 2.555991 3.756667 1.074246 9 C 2.020401 2.676974 2.391799 2.457470 3.146530 10 C 2.676863 2.879080 2.776859 3.479861 2.676477 11 H 2.392474 2.777549 3.106409 2.546226 3.448331 12 H 2.457067 3.479718 2.544956 2.632123 4.036255 13 C 3.146654 2.676675 3.448237 4.036500 2.020458 14 H 3.199245 3.573302 2.921254 4.043044 3.198260 15 H 4.036783 3.479561 4.165655 5.000307 2.457180 16 H 3.447509 2.776505 4.022722 4.164372 2.392488 6 7 8 9 10 6 H 0.000000 7 H 2.437881 0.000000 8 H 3.056593 1.801366 0.000000 9 C 3.200335 4.036781 3.447001 0.000000 10 C 3.574343 3.479460 2.775657 1.389149 0.000000 11 H 2.923202 4.165887 4.022445 1.074206 2.126951 12 H 4.043731 5.000182 4.163773 1.075993 2.130075 13 C 3.199509 2.457289 2.391852 2.412078 1.389253 14 H 4.423821 4.041686 2.919264 2.121225 1.075849 15 H 4.042798 2.631455 2.545573 3.378204 2.130114 16 H 2.921438 2.546515 3.106515 2.705157 2.127347 11 12 13 14 15 11 H 0.000000 12 H 1.801488 0.000000 13 C 2.704961 3.378248 0.000000 14 H 3.056190 2.437576 2.121138 0.000000 15 H 3.755980 4.251374 1.076001 2.437362 0.000000 16 H 2.555204 3.756304 1.074277 3.056450 1.801555 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977840 -1.205692 -0.256345 2 6 0 1.412579 0.001007 0.277700 3 1 0 0.823577 -1.278018 -1.316990 4 1 0 1.302333 -2.124949 0.199120 5 6 0 0.976136 1.206712 -0.257173 6 1 0 1.804873 0.001649 1.279468 7 1 0 1.299442 2.126885 0.197259 8 1 0 0.820891 1.277971 -1.317751 9 6 0 -0.976405 -1.206675 0.256439 10 6 0 -1.412404 -0.000757 -0.277789 11 1 0 -0.822886 -1.278417 1.317196 12 1 0 -1.299490 -2.126381 -0.199104 13 6 0 -0.977736 1.205402 0.257252 14 1 0 -1.803267 -0.000498 -1.280125 15 1 0 -1.302228 2.124991 -0.197543 16 1 0 -0.823310 1.276787 1.317972 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909030 4.0337380 2.4717911 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 231.7620660234 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) = -231.619322266 A.U. after 9 cycles Convg = 0.9256D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053238 0.000021514 -0.000013795 2 6 0.000038272 -0.000107793 -0.000007095 3 1 0.000017699 0.000006235 0.000019807 4 1 0.000003480 0.000011407 -0.000019907 5 6 -0.000053906 0.000013099 -0.000014084 6 1 0.000000406 -0.000001348 -0.000006958 7 1 -0.000020902 0.000028966 -0.000001221 8 1 -0.000019554 0.000009020 0.000048318 9 6 -0.000118269 0.000025173 0.000000196 10 6 0.000111236 -0.000021038 0.000028618 11 1 -0.000030314 0.000027409 0.000022499 12 1 -0.000003398 0.000004484 0.000011953 13 6 0.000030451 0.000005216 -0.000033943 14 1 -0.000016409 -0.000000885 -0.000044009 15 1 0.000006229 0.000010893 0.000021789 16 1 0.000001741 -0.000032351 -0.000012166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118269 RMS 0.000035956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079712 RMS 0.000010805 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 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02630 0.00130 0.00443 0.00635 0.00757 Eigenvalues --- 0.00819 0.00837 0.00953 0.01115 0.01134 Eigenvalues --- 0.01165 0.01235 0.01285 0.01374 0.01458 Eigenvalues --- 0.01639 0.01747 0.02010 0.02235 0.02680 Eigenvalues --- 0.03200 0.03500 0.03749 0.04685 0.05534 Eigenvalues --- 0.05678 0.06354 0.07451 0.16990 0.22413 Eigenvalues --- 0.23060 0.25765 0.26092 0.26164 0.27463 Eigenvalues --- 0.28471 0.31111 0.31270 0.31793 0.32311 Eigenvalues --- 0.33230 0.39101 Eigenvectors required to have negative eigenvalues: R4 R21 R17 R25 R23 1 -0.30792 0.29865 -0.18976 0.16978 0.16681 R6 R24 R7 R27 R15 1 -0.16574 0.16052 -0.15378 0.14897 -0.14894 RFO step: Lambda0=4.185096549D-09 Lambda=-4.28870605D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040340 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62551 -0.00004 0.00000 -0.00018 -0.00018 2.62533 R2 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R3 2.03335 0.00001 0.00000 -0.00002 -0.00002 2.03333 R4 3.81800 0.00000 0.00000 0.00006 0.00006 3.81806 R5 5.05854 0.00001 0.00000 -0.00020 -0.00020 5.05834 R6 4.52112 0.00000 0.00000 -0.00041 -0.00041 4.52071 R7 4.64318 0.00001 0.00000 0.00014 0.00014 4.64333 R8 2.62549 -0.00006 0.00000 -0.00017 -0.00017 2.62532 R9 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R10 5.05875 0.00000 0.00000 -0.00036 -0.00036 5.05839 R11 5.44067 -0.00001 0.00000 -0.00010 -0.00010 5.44058 R12 5.24881 0.00001 0.00000 -0.00119 -0.00119 5.24761 R13 5.05818 -0.00001 0.00000 0.00022 0.00022 5.05840 R14 5.24683 0.00000 0.00000 0.00080 0.00080 5.24763 R15 4.51984 0.00000 0.00000 0.00089 0.00089 4.52073 R16 5.24750 0.00000 0.00000 0.00005 0.00005 5.24755 R17 4.64395 -0.00002 0.00000 -0.00070 -0.00070 4.64324 R18 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R19 2.03003 -0.00001 0.00000 0.00000 0.00000 2.03003 R20 5.05781 -0.00001 0.00000 0.00056 0.00056 5.05837 R21 3.81811 0.00001 0.00000 0.00001 0.00001 3.81812 R22 6.04384 0.00000 0.00000 0.00234 0.00233 6.04617 R23 4.64340 0.00000 0.00000 -0.00009 -0.00009 4.64331 R24 4.52115 0.00000 0.00000 -0.00043 -0.00043 4.52071 R25 4.64360 0.00000 0.00000 -0.00028 -0.00028 4.64332 R26 5.24523 -0.00001 0.00000 0.00235 0.00235 5.24758 R27 4.51995 0.00001 0.00000 0.00078 0.00079 4.52073 R28 2.62511 0.00008 0.00000 0.00023 0.00023 2.62534 R29 2.02996 0.00001 0.00000 0.00007 0.00007 2.03002 R30 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R31 2.62531 0.00001 0.00000 0.00002 0.00003 2.62533 R32 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03306 R33 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R34 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 A1 2.07479 -0.00001 0.00000 -0.00008 -0.00008 2.07471 A2 2.07709 0.00000 0.00000 0.00002 0.00002 2.07711 A3 2.22246 0.00001 0.00000 -0.00016 -0.00016 2.22230 A4 1.98638 0.00000 0.00000 0.00013 0.00013 1.98651 A5 2.14034 0.00001 0.00000 0.00059 0.00059 2.14093 A6 1.43506 0.00001 0.00000 0.00064 0.00064 1.43569 A7 2.28794 0.00001 0.00000 -0.00035 -0.00035 2.28759 A8 1.49333 -0.00001 0.00000 -0.00039 -0.00039 1.49294 A9 1.52030 -0.00001 0.00000 -0.00052 -0.00052 1.51978 A10 0.85910 0.00002 0.00000 0.00021 0.00021 0.85930 A11 0.85163 0.00002 0.00000 0.00004 0.00004 0.85168 A12 0.76075 0.00000 0.00000 0.00002 0.00002 0.76078 A13 2.10302 0.00001 0.00000 0.00014 0.00014 2.10316 A14 2.06296 -0.00001 0.00000 -0.00014 -0.00014 2.06282 A15 1.67945 0.00001 0.00000 -0.00003 -0.00003 1.67942 A16 1.86619 0.00000 0.00000 0.00021 0.00021 1.86640 A17 2.06292 -0.00001 0.00000 -0.00011 -0.00011 2.06281 A18 1.67912 0.00002 0.00000 0.00032 0.00032 1.67943 A19 1.86606 0.00002 0.00000 0.00033 0.00033 1.86640 A20 1.91036 -0.00001 0.00000 -0.00074 -0.00074 1.90962 A21 2.13820 0.00000 0.00000 -0.00053 -0.00053 2.13767 A22 1.51604 -0.00001 0.00000 -0.00083 -0.00083 1.51520 A23 1.90972 0.00000 0.00000 -0.00010 -0.00010 1.90962 A24 1.51526 0.00000 0.00000 -0.00006 -0.00006 1.51520 A25 0.93476 0.00002 0.00000 0.00012 0.00012 0.93488 A26 1.03749 0.00001 0.00000 0.00014 0.00014 1.03762 A27 0.77018 0.00002 0.00000 0.00022 0.00022 0.77040 A28 0.77046 0.00000 0.00000 -0.00005 -0.00005 0.77042 A29 1.03723 0.00002 0.00000 0.00037 0.00037 1.03760 A30 0.95613 0.00001 0.00000 0.00040 0.00040 0.95653 A31 2.07735 0.00000 0.00000 -0.00027 -0.00027 2.07708 A32 2.07493 -0.00001 0.00000 -0.00016 -0.00016 2.07477 A33 1.63941 0.00001 0.00000 -0.00042 -0.00042 1.63899 A34 2.22213 0.00001 0.00000 0.00016 0.00016 2.22229 A35 1.98631 0.00001 0.00000 0.00019 0.00019 1.98650 A36 2.28791 0.00000 0.00000 -0.00030 -0.00030 2.28761 A37 2.37316 0.00000 0.00000 0.00001 0.00001 2.37318 A38 1.51954 0.00000 0.00000 0.00028 0.00028 1.51982 A39 1.49361 0.00000 0.00000 -0.00069 -0.00069 1.49292 A40 1.14139 0.00000 0.00000 0.00120 0.00120 1.14260 A41 1.43555 0.00001 0.00000 0.00008 0.00008 1.43564 A42 2.14047 0.00000 0.00000 0.00043 0.00043 2.14090 A43 0.85172 0.00000 0.00000 -0.00004 -0.00004 0.85167 A44 0.85936 0.00000 0.00000 -0.00004 -0.00004 0.85932 A45 0.70871 0.00000 0.00000 -0.00044 -0.00044 0.70827 A46 0.85400 0.00000 0.00000 -0.00031 -0.00031 0.85369 A47 1.12410 0.00000 0.00000 -0.00037 -0.00037 1.12373 A48 0.76076 -0.00001 0.00000 0.00001 0.00001 0.76077 A49 0.85936 -0.00001 0.00000 -0.00008 -0.00008 0.85928 A50 0.85164 0.00000 0.00000 0.00006 0.00006 0.85169 A51 2.28754 0.00000 0.00000 0.00009 0.00009 2.28763 A52 0.76075 0.00000 0.00000 0.00003 0.00003 0.76078 A53 2.14131 0.00000 0.00000 -0.00039 -0.00039 2.14092 A54 1.49268 0.00001 0.00000 0.00029 0.00029 1.49297 A55 2.22238 -0.00002 0.00000 -0.00009 -0.00009 2.22229 A56 1.43595 -0.00001 0.00000 -0.00026 -0.00026 1.43568 A57 1.51994 0.00000 0.00000 -0.00012 -0.00012 1.51982 A58 2.07440 0.00001 0.00000 0.00035 0.00035 2.07476 A59 2.07710 0.00001 0.00000 -0.00006 -0.00006 2.07704 A60 1.98657 0.00000 0.00000 -0.00004 -0.00004 1.98653 A61 0.93495 -0.00001 0.00000 -0.00006 -0.00006 0.93489 A62 1.03785 -0.00002 0.00000 -0.00022 -0.00022 1.03762 A63 1.67935 -0.00001 0.00000 0.00009 0.00009 1.67944 A64 1.90920 0.00001 0.00000 0.00040 0.00040 1.90959 A65 0.77044 -0.00001 0.00000 -0.00005 -0.00005 0.77040 A66 0.77063 -0.00001 0.00000 -0.00022 -0.00022 0.77041 A67 2.13677 0.00000 0.00000 0.00085 0.00085 2.13762 A68 1.03770 -0.00001 0.00000 -0.00010 -0.00010 1.03760 A69 0.95673 -0.00002 0.00000 -0.00021 -0.00021 0.95652 A70 1.86663 -0.00001 0.00000 -0.00022 -0.00022 1.86641 A71 1.51475 0.00001 0.00000 0.00042 0.00042 1.51517 A72 1.67959 -0.00001 0.00000 -0.00015 -0.00015 1.67943 A73 1.86657 -0.00001 0.00000 -0.00016 -0.00016 1.86642 A74 1.51390 0.00001 0.00000 0.00127 0.00127 1.51517 A75 2.10294 -0.00001 0.00000 0.00021 0.00021 2.10315 A76 2.06296 0.00000 0.00000 -0.00013 -0.00013 2.06283 A77 2.06267 0.00001 0.00000 0.00015 0.00015 2.06282 A78 0.85179 -0.00001 0.00000 -0.00011 -0.00011 0.85167 A79 0.85946 -0.00002 0.00000 -0.00016 -0.00016 0.85930 A80 2.28775 -0.00001 0.00000 -0.00016 -0.00016 2.28759 A81 0.76075 0.00000 0.00000 0.00001 0.00001 0.76076 A82 2.22197 -0.00001 0.00000 0.00030 0.00030 2.22227 A83 1.51943 0.00000 0.00000 0.00037 0.00037 1.51981 A84 1.43637 0.00001 0.00000 -0.00074 -0.00074 1.43563 A85 1.49324 0.00001 0.00000 -0.00033 -0.00033 1.49291 A86 2.14131 0.00000 0.00000 -0.00043 -0.00043 2.14088 A87 2.07700 0.00000 0.00000 0.00004 0.00004 2.07704 A88 2.07480 -0.00001 0.00000 0.00002 0.00002 2.07482 A89 1.98657 0.00000 0.00000 -0.00006 -0.00006 1.98651 D1 0.62512 0.00000 0.00000 -0.00003 -0.00003 0.62509 D2 -2.87060 0.00000 0.00000 -0.00041 -0.00041 -2.87101 D3 1.38845 0.00000 0.00000 -0.00022 -0.00022 1.38823 D4 1.74432 0.00000 0.00000 -0.00041 -0.00041 1.74390 D5 -3.10278 0.00000 0.00000 0.00015 0.00015 -3.10262 D6 -0.31531 0.00000 0.00000 -0.00023 -0.00023 -0.31554 D7 -2.33945 0.00000 0.00000 -0.00004 -0.00004 -2.33948 D8 -1.98358 0.00000 0.00000 -0.00023 -0.00023 -1.98381 D9 -1.17398 -0.00001 0.00000 -0.00077 -0.00077 -1.17475 D10 1.61348 -0.00001 0.00000 -0.00115 -0.00115 1.61233 D11 -0.41065 -0.00001 0.00000 -0.00096 -0.00096 -0.41161 D12 -0.05479 -0.00001 0.00000 -0.00115 -0.00115 -0.05594 D13 2.54997 0.00000 0.00000 -0.00006 -0.00006 2.54991 D14 3.00894 0.00000 0.00000 -0.00015 -0.00015 3.00880 D15 2.15485 0.00000 0.00000 0.00071 0.00071 2.15557 D16 -1.98473 0.00000 0.00000 0.00107 0.00107 -1.98366 D17 2.07151 0.00001 0.00000 -0.00053 -0.00053 2.07098 D18 2.53048 0.00001 0.00000 -0.00062 -0.00062 2.52986 D19 1.67639 0.00000 0.00000 0.00025 0.00025 1.67664 D20 -2.46320 0.00001 0.00000 0.00060 0.00060 -2.46259 D21 3.09994 -0.00001 0.00000 -0.00062 -0.00062 3.09932 D22 -2.72427 -0.00001 0.00000 -0.00071 -0.00071 -2.72498 D23 2.70482 -0.00001 0.00000 0.00015 0.00015 2.70498 D24 -1.43476 -0.00001 0.00000 0.00051 0.00051 -1.43425 D25 3.10313 0.00000 0.00000 -0.00051 -0.00051 3.10262 D26 -0.62418 -0.00001 0.00000 -0.00090 -0.00090 -0.62508 D27 0.49248 0.00000 0.00000 0.00028 0.00028 0.49276 D28 1.17553 0.00000 0.00000 -0.00080 -0.00080 1.17473 D29 0.31566 0.00000 0.00000 -0.00012 -0.00012 0.31554 D30 2.87153 -0.00001 0.00000 -0.00051 -0.00051 2.87102 D31 -2.29500 0.00000 0.00000 0.00067 0.00067 -2.29432 D32 -1.61194 0.00000 0.00000 -0.00041 -0.00041 -1.61235 D33 2.34033 0.00000 0.00000 -0.00084 -0.00084 2.33949 D34 -1.38698 -0.00001 0.00000 -0.00123 -0.00123 -1.38821 D35 -0.27032 0.00000 0.00000 -0.00005 -0.00005 -0.27038 D36 0.41273 0.00000 0.00000 -0.00113 -0.00113 0.41160 D37 1.98477 0.00000 0.00000 -0.00096 -0.00096 1.98381 D38 -1.74254 -0.00002 0.00000 -0.00135 -0.00135 -1.74389 D39 -0.62589 -0.00001 0.00000 -0.00017 -0.00017 -0.62606 D40 0.05717 -0.00001 0.00000 -0.00125 -0.00125 0.05592 D41 1.67673 0.00000 0.00000 -0.00008 -0.00008 1.67665 D42 2.70503 0.00001 0.00000 -0.00003 -0.00003 2.70500 D43 2.15507 0.00000 0.00000 0.00045 0.00045 2.15552 D44 -2.46226 0.00000 0.00000 -0.00031 -0.00031 -2.46258 D45 -1.43397 0.00001 0.00000 -0.00027 -0.00027 -1.43423 D46 -1.98393 0.00000 0.00000 0.00022 0.00022 -1.98371 D47 2.07170 -0.00001 0.00000 -0.00072 -0.00072 2.07098 D48 3.09999 0.00000 0.00000 -0.00067 -0.00067 3.09932 D49 2.55004 -0.00001 0.00000 -0.00019 -0.00019 2.54985 D50 2.53070 -0.00001 0.00000 -0.00084 -0.00084 2.52986 D51 -2.72419 0.00000 0.00000 -0.00079 -0.00079 -2.72498 D52 3.00904 -0.00001 0.00000 -0.00031 -0.00031 3.00873 D53 -2.41966 0.00000 0.00000 0.00002 0.00002 -2.41965 D54 2.41948 0.00000 0.00000 0.00014 0.00014 2.41962 D55 3.14060 0.00000 0.00000 0.00099 0.00099 3.14159 D56 -1.69727 0.00001 0.00000 -0.00043 -0.00043 -1.69770 D57 -3.14131 0.00001 0.00000 -0.00031 -0.00031 3.14157 D58 -2.42019 0.00001 0.00000 0.00054 0.00054 -2.41965 D59 -3.14066 0.00000 0.00000 -0.00095 -0.00095 3.14157 D60 1.69848 0.00001 0.00000 -0.00083 -0.00083 1.69765 D61 2.41960 0.00000 0.00000 0.00002 0.00002 2.41962 D62 0.90297 0.00000 0.00000 -0.00014 -0.00014 0.90283 D63 -2.70452 -0.00002 0.00000 -0.00049 -0.00049 -2.70501 D64 -1.67634 0.00000 0.00000 -0.00034 -0.00034 -1.67668 D65 -2.15642 -0.00001 0.00000 0.00092 0.00092 -2.15551 D66 1.43450 -0.00001 0.00000 -0.00028 -0.00028 1.43423 D67 2.46268 0.00000 0.00000 -0.00013 -0.00013 2.46256 D68 1.98260 0.00000 0.00000 0.00113 0.00113 1.98373 D69 -3.09822 -0.00002 0.00000 -0.00111 -0.00111 -3.09933 D70 -2.07004 0.00000 0.00000 -0.00096 -0.00096 -2.07100 D71 -2.55012 -0.00001 0.00000 0.00029 0.00029 -2.54983 D72 2.72604 -0.00001 0.00000 -0.00107 -0.00107 2.72496 D73 -2.52897 0.00000 0.00000 -0.00092 -0.00092 -2.52989 D74 -3.00905 0.00000 0.00000 0.00033 0.00033 -3.00872 D75 2.02897 -0.00001 0.00000 0.00044 0.00044 2.02941 D76 -2.55058 0.00000 0.00000 0.00071 0.00071 -2.54987 D77 -3.00944 0.00000 0.00000 0.00067 0.00067 -3.00876 D78 -2.15670 0.00000 0.00000 0.00118 0.00118 -2.15553 D79 -3.09831 0.00000 0.00000 -0.00102 -0.00102 -3.09933 D80 2.72601 0.00000 0.00000 -0.00106 -0.00106 2.72495 D81 -2.70444 0.00000 0.00000 -0.00056 -0.00056 -2.70499 D82 -2.07004 0.00000 0.00000 -0.00096 -0.00096 -2.07100 D83 -2.52890 -0.00001 0.00000 -0.00100 -0.00100 -2.52990 D84 -1.67616 0.00000 0.00000 -0.00050 -0.00050 -1.67666 D85 2.03021 0.00001 0.00000 -0.00088 -0.00088 2.02933 D86 0.90231 0.00000 0.00000 0.00054 0.00054 0.90285 D87 -0.41099 0.00001 0.00000 -0.00067 -0.00067 -0.41166 D88 -0.05514 0.00001 0.00000 -0.00085 -0.00085 -0.05599 D89 -1.17460 0.00000 0.00000 -0.00023 -0.00023 -1.17483 D90 1.61173 0.00001 0.00000 0.00052 0.00052 1.61226 D91 1.38900 -0.00001 0.00000 -0.00080 -0.00080 1.38820 D92 1.74486 -0.00001 0.00000 -0.00098 -0.00098 1.74388 D93 0.62539 -0.00001 0.00000 -0.00036 -0.00036 0.62503 D94 -2.87146 0.00000 0.00000 0.00040 0.00040 -2.87106 D95 -2.33917 0.00001 0.00000 -0.00035 -0.00035 -2.33952 D96 -1.98331 0.00001 0.00000 -0.00053 -0.00053 -1.98384 D97 -3.10278 0.00001 0.00000 0.00009 0.00009 -3.10269 D98 -0.31644 0.00001 0.00000 0.00085 0.00085 -0.31560 D99 0.41318 -0.00001 0.00000 -0.00154 -0.00154 0.41164 D100 2.34013 -0.00001 0.00000 -0.00067 -0.00067 2.33947 D101 -1.38749 0.00000 0.00000 -0.00069 -0.00069 -1.38818 D102 0.05766 -0.00001 0.00000 -0.00171 -0.00171 0.05596 D103 1.98461 -0.00001 0.00000 -0.00083 -0.00083 1.98378 D104 -1.74301 0.00000 0.00000 -0.00086 -0.00086 -1.74387 D105 1.17624 -0.00001 0.00000 -0.00143 -0.00143 1.17481 D106 3.10319 -0.00001 0.00000 -0.00056 -0.00056 3.10263 D107 -0.62443 0.00000 0.00000 -0.00059 -0.00059 -0.62502 D108 -1.61015 -0.00001 0.00000 -0.00213 -0.00213 -1.61228 D109 0.31680 -0.00002 0.00000 -0.00126 -0.00126 0.31554 D110 2.87236 -0.00001 0.00000 -0.00129 -0.00129 2.87108 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002009 0.001800 NO RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-2.123431D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569894 -2.920373 0.524093 2 6 0 0.552596 -2.108581 0.629326 3 1 0 -0.455224 -3.981928 0.642191 4 1 0 -1.518984 -2.545233 0.865056 5 6 0 1.784353 -2.543727 0.156598 6 1 0 0.404522 -1.051527 0.764092 7 1 0 2.630158 -1.881406 0.217388 8 1 0 2.039265 -3.582847 0.252774 9 6 0 -0.877425 -2.946438 -1.472628 10 6 0 0.354338 -3.381611 -1.945339 11 1 0 -1.132309 -1.907316 -1.568823 12 1 0 -1.723224 -3.608773 -1.533450 13 6 0 1.476817 -2.569799 -1.840150 14 1 0 0.502424 -4.438666 -2.080060 15 1 0 2.425881 -2.945004 -2.181118 16 1 0 1.362236 -1.508222 -1.958219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389267 0.000000 3 H 1.074242 2.127274 0.000000 4 H 1.075991 2.130183 1.801484 0.000000 5 C 2.412341 1.389262 2.705536 3.378454 0.000000 6 H 2.121243 1.075849 3.056350 2.437463 2.121237 7 H 3.378439 2.130156 3.756625 4.251532 1.075989 8 H 2.705586 2.127308 2.556049 3.756683 1.074244 9 C 2.020433 2.676784 2.392269 2.457097 3.146682 10 C 2.676759 2.879029 2.776883 3.479537 2.676776 11 H 2.392258 2.776918 3.106613 2.545628 3.448045 12 H 2.457142 3.479588 2.545679 2.631665 4.036543 13 C 3.146677 2.676793 3.448029 4.036529 2.020460 14 H 3.199483 3.573876 2.921703 4.042880 3.199496 15 H 4.036514 3.479568 4.164979 5.000095 2.457132 16 H 3.448067 2.776929 4.022997 4.165057 2.392259 6 7 8 9 10 6 H 0.000000 7 H 2.437426 0.000000 8 H 3.056373 1.801474 0.000000 9 C 3.199530 4.036531 3.448058 0.000000 10 C 3.573909 3.479563 2.776900 1.389269 0.000000 11 H 2.921767 4.165019 4.022997 1.074242 2.127305 12 H 4.042958 5.000116 4.165044 1.075994 2.130145 13 C 3.199539 2.457141 2.392268 2.412340 1.389266 14 H 4.423969 4.042907 2.921716 2.121249 1.075847 15 H 4.042946 2.631692 2.545613 3.378430 2.130143 16 H 2.921774 2.545615 3.106594 2.705613 2.127347 11 12 13 14 15 11 H 0.000000 12 H 1.801496 0.000000 13 C 2.705558 3.378430 0.000000 14 H 3.056378 2.437419 2.121241 0.000000 15 H 3.756650 4.251486 1.075993 2.437402 0.000000 16 H 2.556102 3.756701 1.074251 3.056407 1.801490 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976961 -1.206233 -0.256758 2 6 0 1.412490 -0.000089 0.277654 3 1 0 0.822771 -1.278048 -1.317448 4 1 0 1.300596 -2.125860 0.198548 5 6 0 0.977128 1.206109 -0.256757 6 1 0 1.804307 -0.000115 1.279618 7 1 0 1.300907 2.125672 0.198570 8 1 0 0.822920 1.278001 -1.317442 9 6 0 -0.977122 -1.206112 0.256769 10 6 0 -1.412474 0.000085 -0.277671 11 1 0 -0.822929 -1.277974 1.317456 12 1 0 -1.300934 -2.125666 -0.198564 13 6 0 -0.976983 1.206228 0.256771 14 1 0 -1.804246 0.000114 -1.279650 15 1 0 -1.300644 2.125820 -0.198590 16 1 0 -0.822750 1.278129 1.317458 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907067 4.0337365 2.4716685 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 231.7599916191 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) = -231.619322476 A.U. after 9 cycles Convg = 0.3646D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001646 -0.000010376 -0.000004551 2 6 -0.000001668 0.000010041 -0.000005667 3 1 -0.000003197 -0.000000598 -0.000001842 4 1 0.000002163 0.000001468 0.000004073 5 6 0.000002872 -0.000006656 0.000004237 6 1 0.000000143 0.000001640 -0.000000028 7 1 0.000001764 0.000002143 0.000001072 8 1 -0.000003087 0.000001693 -0.000000957 9 6 -0.000000810 -0.000003955 0.000004433 10 6 0.000004755 0.000012615 0.000002844 11 1 0.000000351 -0.000001475 -0.000000893 12 1 -0.000001530 0.000003367 0.000001792 13 6 0.000003989 -0.000000445 -0.000000684 14 1 -0.000000238 -0.000001981 -0.000002108 15 1 0.000001173 0.000002438 -0.000000843 16 1 -0.000005033 -0.000009918 -0.000000879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012615 RMS 0.000004090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005838 RMS 0.000000967 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 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02647 0.00118 0.00495 0.00602 0.00743 Eigenvalues --- 0.00814 0.00832 0.00953 0.01115 0.01139 Eigenvalues --- 0.01183 0.01227 0.01291 0.01441 0.01480 Eigenvalues --- 0.01630 0.01748 0.01996 0.02243 0.02702 Eigenvalues --- 0.03205 0.03508 0.03752 0.04688 0.05547 Eigenvalues --- 0.05678 0.06364 0.07483 0.17018 0.22414 Eigenvalues --- 0.23103 0.25771 0.26098 0.26190 0.27528 Eigenvalues --- 0.28475 0.31112 0.31269 0.31820 0.32310 Eigenvalues --- 0.33234 0.39102 Eigenvectors required to have negative eigenvalues: R4 R21 R17 R25 R23 1 -0.30923 0.29764 -0.19185 0.17013 0.16769 R6 R24 R7 D98 R27 1 -0.16636 0.15623 -0.15424 -0.14938 0.14877 RFO step: Lambda0=2.852117344D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62533 0.00000 0.00000 0.00000 0.00000 2.62534 R2 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R3 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R4 3.81806 0.00000 0.00000 0.00002 0.00002 3.81808 R5 5.05834 0.00000 0.00000 0.00001 0.00001 5.05835 R6 4.52071 0.00000 0.00000 0.00001 0.00001 4.52072 R7 4.64333 0.00000 0.00000 -0.00003 -0.00003 4.64329 R8 2.62532 0.00000 0.00000 0.00001 0.00001 2.62534 R9 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R10 5.05839 0.00000 0.00000 -0.00006 -0.00006 5.05833 R11 5.44058 0.00000 0.00000 -0.00002 -0.00002 5.44055 R12 5.24761 0.00000 0.00000 -0.00013 -0.00013 5.24749 R13 5.05840 0.00000 0.00000 -0.00003 -0.00003 5.05837 R14 5.24763 0.00000 0.00000 -0.00006 -0.00006 5.24757 R15 4.52073 0.00000 0.00000 -0.00005 -0.00005 4.52069 R16 5.24755 0.00000 0.00000 -0.00005 -0.00005 5.24750 R17 4.64324 0.00000 0.00000 0.00013 0.00013 4.64337 R18 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R19 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R20 5.05837 0.00000 0.00000 0.00001 0.00001 5.05838 R21 3.81812 0.00000 0.00000 -0.00003 -0.00003 3.81808 R22 6.04617 0.00000 0.00000 0.00011 0.00011 6.04628 R23 4.64331 0.00000 0.00000 0.00004 0.00004 4.64334 R24 4.52071 0.00000 0.00000 0.00000 0.00000 4.52071 R25 4.64332 0.00000 0.00000 0.00001 0.00001 4.64333 R26 5.24758 0.00000 0.00000 0.00000 0.00000 5.24758 R27 4.52073 0.00000 0.00000 -0.00004 -0.00004 4.52069 R28 2.62534 0.00000 0.00000 -0.00001 -0.00001 2.62533 R29 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R30 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R31 2.62533 0.00000 0.00000 0.00000 0.00000 2.62533 R32 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R33 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R34 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03001 A1 2.07471 0.00000 0.00000 0.00006 0.00006 2.07477 A2 2.07711 0.00000 0.00000 -0.00005 -0.00005 2.07706 A3 2.22230 0.00000 0.00000 -0.00003 -0.00003 2.22227 A4 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A5 2.14093 0.00000 0.00000 -0.00004 -0.00004 2.14090 A6 1.43569 0.00000 0.00000 -0.00002 -0.00002 1.43567 A7 2.28759 0.00000 0.00000 0.00006 0.00006 2.28766 A8 1.49294 0.00000 0.00000 0.00007 0.00007 1.49301 A9 1.51978 0.00000 0.00000 0.00004 0.00004 1.51982 A10 0.85930 0.00000 0.00000 -0.00001 -0.00001 0.85929 A11 0.85168 0.00000 0.00000 0.00001 0.00001 0.85169 A12 0.76078 0.00000 0.00000 0.00000 0.00000 0.76077 A13 2.10316 0.00000 0.00000 -0.00001 -0.00001 2.10315 A14 2.06282 0.00000 0.00000 0.00001 0.00001 2.06282 A15 1.67942 0.00000 0.00000 0.00002 0.00002 1.67943 A16 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A17 2.06281 0.00000 0.00000 0.00001 0.00001 2.06283 A18 1.67943 0.00000 0.00000 0.00001 0.00001 1.67944 A19 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A20 1.90962 0.00000 0.00000 -0.00001 -0.00001 1.90961 A21 2.13767 0.00000 0.00000 0.00000 0.00000 2.13767 A22 1.51520 0.00000 0.00000 -0.00002 -0.00002 1.51519 A23 1.90962 0.00000 0.00000 0.00002 0.00002 1.90964 A24 1.51520 0.00000 0.00000 0.00002 0.00002 1.51522 A25 0.93488 0.00000 0.00000 0.00001 0.00001 0.93489 A26 1.03762 0.00000 0.00000 -0.00003 -0.00003 1.03760 A27 0.77040 0.00000 0.00000 0.00000 0.00000 0.77041 A28 0.77042 0.00000 0.00000 -0.00002 -0.00002 0.77040 A29 1.03760 0.00000 0.00000 0.00000 0.00000 1.03760 A30 0.95653 0.00000 0.00000 -0.00003 -0.00003 0.95650 A31 2.07708 0.00000 0.00000 0.00000 0.00000 2.07708 A32 2.07477 0.00000 0.00000 -0.00002 -0.00002 2.07475 A33 1.63899 0.00000 0.00000 -0.00001 -0.00001 1.63898 A34 2.22229 0.00000 0.00000 -0.00001 -0.00001 2.22228 A35 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A36 2.28761 0.00000 0.00000 0.00002 0.00002 2.28763 A37 2.37318 0.00000 0.00000 0.00001 0.00001 2.37319 A38 1.51982 0.00000 0.00000 0.00001 0.00001 1.51982 A39 1.49292 0.00000 0.00000 0.00005 0.00005 1.49297 A40 1.14260 0.00000 0.00000 0.00001 0.00001 1.14260 A41 1.43564 0.00000 0.00000 0.00002 0.00002 1.43566 A42 2.14090 0.00000 0.00000 -0.00001 -0.00001 2.14090 A43 0.85167 0.00000 0.00000 0.00001 0.00001 0.85168 A44 0.85932 0.00000 0.00000 -0.00003 -0.00003 0.85929 A45 0.70827 0.00000 0.00000 -0.00002 -0.00002 0.70825 A46 0.85369 0.00000 0.00000 0.00000 0.00000 0.85369 A47 1.12373 0.00000 0.00000 -0.00004 -0.00004 1.12369 A48 0.76077 0.00000 0.00000 0.00000 0.00000 0.76077 A49 0.85928 0.00000 0.00000 0.00003 0.00003 0.85931 A50 0.85169 0.00000 0.00000 -0.00002 -0.00002 0.85168 A51 2.28763 0.00000 0.00000 -0.00001 -0.00001 2.28762 A52 0.76078 0.00000 0.00000 -0.00001 -0.00001 0.76077 A53 2.14092 0.00000 0.00000 0.00001 0.00001 2.14093 A54 1.49297 0.00000 0.00000 -0.00001 -0.00001 1.49296 A55 2.22229 0.00000 0.00000 -0.00002 -0.00002 2.22227 A56 1.43568 0.00000 0.00000 0.00002 0.00002 1.43570 A57 1.51982 0.00000 0.00000 -0.00003 -0.00003 1.51979 A58 2.07476 0.00000 0.00000 -0.00003 -0.00003 2.07473 A59 2.07704 0.00000 0.00000 0.00005 0.00005 2.07709 A60 1.98653 0.00000 0.00000 -0.00001 -0.00001 1.98652 A61 0.93489 0.00000 0.00000 0.00000 0.00000 0.93489 A62 1.03762 0.00000 0.00000 -0.00001 -0.00001 1.03761 A63 1.67944 0.00000 0.00000 0.00000 0.00000 1.67944 A64 1.90959 0.00000 0.00000 0.00003 0.00003 1.90962 A65 0.77040 0.00000 0.00000 0.00002 0.00002 0.77042 A66 0.77041 0.00000 0.00000 0.00000 0.00000 0.77040 A67 2.13762 0.00000 0.00000 0.00006 0.00006 2.13768 A68 1.03760 0.00000 0.00000 0.00002 0.00002 1.03762 A69 0.95652 0.00000 0.00000 0.00000 0.00000 0.95653 A70 1.86641 0.00000 0.00000 0.00000 0.00000 1.86641 A71 1.51517 0.00000 0.00000 0.00003 0.00003 1.51520 A72 1.67943 0.00000 0.00000 -0.00001 -0.00001 1.67943 A73 1.86642 0.00000 0.00000 -0.00001 -0.00001 1.86640 A74 1.51517 0.00000 0.00000 0.00006 0.00006 1.51523 A75 2.10315 0.00000 0.00000 0.00000 0.00000 2.10314 A76 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A77 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A78 0.85167 0.00000 0.00000 0.00001 0.00001 0.85168 A79 0.85930 0.00000 0.00000 0.00000 0.00000 0.85930 A80 2.28759 0.00000 0.00000 0.00005 0.00005 2.28764 A81 0.76076 0.00000 0.00000 0.00001 0.00001 0.76077 A82 2.22227 0.00000 0.00000 0.00002 0.00002 2.22228 A83 1.51981 0.00000 0.00000 0.00002 0.00002 1.51983 A84 1.43563 0.00000 0.00000 0.00005 0.00005 1.43568 A85 1.49291 0.00000 0.00000 0.00006 0.00006 1.49297 A86 2.14088 0.00000 0.00000 0.00003 0.00003 2.14092 A87 2.07704 0.00000 0.00000 0.00003 0.00003 2.07707 A88 2.07482 0.00000 0.00000 -0.00010 -0.00010 2.07472 A89 1.98651 0.00000 0.00000 0.00002 0.00002 1.98653 D1 0.62509 0.00000 0.00000 -0.00010 -0.00010 0.62500 D2 -2.87101 0.00000 0.00000 -0.00005 -0.00005 -2.87106 D3 1.38823 0.00000 0.00000 -0.00008 -0.00008 1.38815 D4 1.74390 0.00000 0.00000 -0.00008 -0.00008 1.74383 D5 -3.10262 0.00000 0.00000 -0.00009 -0.00009 -3.10271 D6 -0.31554 0.00000 0.00000 -0.00004 -0.00004 -0.31558 D7 -2.33948 0.00000 0.00000 -0.00008 -0.00008 -2.33956 D8 -1.98381 0.00000 0.00000 -0.00007 -0.00007 -1.98388 D9 -1.17475 0.00000 0.00000 -0.00010 -0.00010 -1.17485 D10 1.61233 0.00000 0.00000 -0.00006 -0.00006 1.61228 D11 -0.41161 0.00000 0.00000 -0.00009 -0.00009 -0.41170 D12 -0.05594 0.00000 0.00000 -0.00008 -0.00008 -0.05602 D13 2.54991 0.00000 0.00000 -0.00004 -0.00004 2.54988 D14 3.00880 0.00000 0.00000 -0.00003 -0.00003 3.00876 D15 2.15557 0.00000 0.00000 -0.00001 -0.00001 2.15556 D16 -1.98366 0.00000 0.00000 0.00002 0.00002 -1.98365 D17 2.07098 0.00000 0.00000 -0.00005 -0.00005 2.07093 D18 2.52986 0.00000 0.00000 -0.00004 -0.00004 2.52982 D19 1.67664 0.00000 0.00000 -0.00002 -0.00002 1.67662 D20 -2.46259 0.00000 0.00000 0.00001 0.00001 -2.46259 D21 3.09932 0.00000 0.00000 -0.00005 -0.00005 3.09927 D22 -2.72498 0.00000 0.00000 -0.00005 -0.00005 -2.72503 D23 2.70498 0.00000 0.00000 -0.00002 -0.00002 2.70496 D24 -1.43425 0.00000 0.00000 0.00000 0.00000 -1.43425 D25 3.10262 0.00000 0.00000 0.00005 0.00005 3.10267 D26 -0.62508 0.00000 0.00000 0.00005 0.00005 -0.62503 D27 0.49276 0.00000 0.00000 0.00005 0.00005 0.49281 D28 1.17473 0.00000 0.00000 0.00005 0.00005 1.17478 D29 0.31554 0.00000 0.00000 0.00001 0.00001 0.31555 D30 2.87102 0.00000 0.00000 0.00000 0.00000 2.87103 D31 -2.29432 0.00000 0.00000 0.00001 0.00001 -2.29432 D32 -1.61235 0.00000 0.00000 0.00000 0.00000 -1.61235 D33 2.33949 0.00000 0.00000 0.00001 0.00001 2.33950 D34 -1.38821 0.00000 0.00000 0.00000 0.00000 -1.38821 D35 -0.27038 0.00000 0.00000 0.00001 0.00001 -0.27037 D36 0.41160 0.00000 0.00000 0.00001 0.00001 0.41160 D37 1.98381 0.00000 0.00000 0.00000 0.00000 1.98380 D38 -1.74389 0.00000 0.00000 -0.00001 -0.00001 -1.74390 D39 -0.62606 0.00000 0.00000 0.00000 0.00000 -0.62606 D40 0.05592 0.00000 0.00000 -0.00001 -0.00001 0.05591 D41 1.67665 0.00000 0.00000 -0.00001 -0.00001 1.67664 D42 2.70500 0.00000 0.00000 -0.00003 -0.00003 2.70496 D43 2.15552 0.00000 0.00000 0.00009 0.00009 2.15561 D44 -2.46258 0.00000 0.00000 0.00000 0.00000 -2.46257 D45 -1.43423 0.00000 0.00000 -0.00001 -0.00001 -1.43425 D46 -1.98371 0.00000 0.00000 0.00010 0.00010 -1.98361 D47 2.07098 0.00000 0.00000 -0.00003 -0.00003 2.07095 D48 3.09932 0.00000 0.00000 -0.00005 -0.00005 3.09928 D49 2.54985 0.00000 0.00000 0.00007 0.00007 2.54992 D50 2.52986 0.00000 0.00000 -0.00001 -0.00001 2.52984 D51 -2.72498 0.00000 0.00000 -0.00003 -0.00003 -2.72502 D52 3.00873 0.00000 0.00000 0.00008 0.00008 3.00881 D53 -2.41965 0.00000 0.00000 0.00002 0.00002 -2.41963 D54 2.41962 0.00000 0.00000 0.00003 0.00003 2.41965 D55 3.14159 0.00000 0.00000 0.00004 0.00004 -3.14155 D56 -1.69770 0.00000 0.00000 -0.00003 -0.00003 -1.69772 D57 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D58 -2.41965 0.00000 0.00000 0.00000 0.00000 -2.41965 D59 3.14157 0.00000 0.00000 0.00002 0.00002 3.14158 D60 1.69765 0.00000 0.00000 0.00002 0.00002 1.69767 D61 2.41962 0.00000 0.00000 0.00004 0.00004 2.41966 D62 0.90283 0.00000 0.00000 -0.00004 -0.00004 0.90279 D63 -2.70501 0.00000 0.00000 0.00003 0.00003 -2.70498 D64 -1.67668 0.00000 0.00000 0.00004 0.00004 -1.67665 D65 -2.15551 0.00000 0.00000 -0.00001 -0.00001 -2.15552 D66 1.43423 0.00000 0.00000 0.00001 0.00001 1.43424 D67 2.46256 0.00000 0.00000 0.00002 0.00002 2.46257 D68 1.98373 0.00000 0.00000 -0.00003 -0.00003 1.98370 D69 -3.09933 0.00000 0.00000 -0.00001 -0.00001 -3.09934 D70 -2.07100 0.00000 0.00000 -0.00001 -0.00001 -2.07101 D71 -2.54983 0.00000 0.00000 -0.00006 -0.00006 -2.54988 D72 2.72496 0.00000 0.00000 -0.00002 -0.00002 2.72494 D73 -2.52989 0.00000 0.00000 -0.00002 -0.00002 -2.52991 D74 -3.00872 0.00000 0.00000 -0.00007 -0.00007 -3.00878 D75 2.02941 0.00000 0.00000 0.00000 0.00000 2.02942 D76 -2.54987 0.00000 0.00000 -0.00002 -0.00002 -2.54989 D77 -3.00876 0.00000 0.00000 -0.00001 -0.00001 -3.00878 D78 -2.15553 0.00000 0.00000 0.00001 0.00001 -2.15552 D79 -3.09933 0.00000 0.00000 -0.00001 -0.00001 -3.09934 D80 2.72495 0.00000 0.00000 0.00000 0.00000 2.72495 D81 -2.70499 0.00000 0.00000 0.00002 0.00002 -2.70498 D82 -2.07100 0.00000 0.00000 0.00000 0.00000 -2.07100 D83 -2.52990 0.00000 0.00000 0.00001 0.00001 -2.52989 D84 -1.67666 0.00000 0.00000 0.00003 0.00003 -1.67664 D85 2.02933 0.00000 0.00000 0.00006 0.00006 2.02939 D86 0.90285 0.00000 0.00000 -0.00001 -0.00001 0.90285 D87 -0.41166 0.00000 0.00000 -0.00003 -0.00003 -0.41169 D88 -0.05599 0.00000 0.00000 -0.00003 -0.00003 -0.05601 D89 -1.17483 0.00000 0.00000 0.00000 0.00000 -1.17484 D90 1.61226 0.00000 0.00000 0.00004 0.00004 1.61230 D91 1.38820 0.00000 0.00000 -0.00004 -0.00004 1.38817 D92 1.74388 0.00000 0.00000 -0.00004 -0.00004 1.74384 D93 0.62503 0.00000 0.00000 -0.00001 -0.00001 0.62502 D94 -2.87106 0.00000 0.00000 0.00003 0.00003 -2.87103 D95 -2.33952 0.00000 0.00000 -0.00001 -0.00001 -2.33953 D96 -1.98384 0.00000 0.00000 -0.00001 -0.00001 -1.98386 D97 -3.10269 0.00000 0.00000 0.00001 0.00001 -3.10268 D98 -0.31560 0.00000 0.00000 0.00005 0.00005 -0.31555 D99 0.41164 0.00000 0.00000 -0.00004 -0.00004 0.41161 D100 2.33947 0.00000 0.00000 0.00004 0.00004 2.33951 D101 -1.38818 0.00000 0.00000 -0.00003 -0.00003 -1.38822 D102 0.05596 0.00000 0.00000 -0.00003 -0.00003 0.05592 D103 1.98378 0.00000 0.00000 0.00005 0.00005 1.98382 D104 -1.74387 0.00000 0.00000 -0.00003 -0.00003 -1.74390 D105 1.17481 0.00000 0.00000 -0.00003 -0.00003 1.17478 D106 3.10263 0.00000 0.00000 0.00005 0.00005 3.10268 D107 -0.62502 0.00000 0.00000 -0.00003 -0.00003 -0.62505 D108 -1.61228 0.00000 0.00000 -0.00007 -0.00007 -1.61236 D109 0.31554 0.00000 0.00000 0.00001 0.00001 0.31555 D110 2.87108 0.00000 0.00000 -0.00007 -0.00007 2.87100 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000141 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-2.122059D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.076 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0204 -DE/DX = 0.0 ! ! R5 R(1,10) 2.6768 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3923 -DE/DX = 0.0 ! ! R7 R(1,12) 2.4571 -DE/DX = 0.0 ! ! R8 R(2,5) 1.3893 -DE/DX = 0.0 ! ! R9 R(2,6) 1.0758 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6768 -DE/DX = 0.0 ! ! R11 R(2,10) 2.879 -DE/DX = 0.0 ! ! R12 R(2,11) 2.7769 -DE/DX = 0.0 ! ! R13 R(2,13) 2.6768 -DE/DX = 0.0 ! ! R14 R(2,16) 2.7769 -DE/DX = 0.0 ! ! R15 R(3,9) 2.3923 -DE/DX = 0.0 ! ! R16 R(3,10) 2.7769 -DE/DX = 0.0 ! ! R17 R(4,9) 2.4571 -DE/DX = 0.0 ! ! R18 R(5,7) 1.076 -DE/DX = 0.0 ! ! R19 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R20 R(5,10) 2.6768 -DE/DX = 0.0 ! ! R21 R(5,13) 2.0205 -DE/DX = 0.0 ! ! R22 R(5,14) 3.1995 -DE/DX = 0.0 ! ! R23 R(5,15) 2.4571 -DE/DX = 0.0 ! ! R24 R(5,16) 2.3923 -DE/DX = 0.0 ! ! R25 R(7,13) 2.4571 -DE/DX = 0.0 ! ! R26 R(8,10) 2.7769 -DE/DX = 0.0 ! ! R27 R(8,13) 2.3923 -DE/DX = 0.0 ! ! R28 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R29 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R30 R(9,12) 1.076 -DE/DX = 0.0 ! ! R31 R(10,13) 1.3893 -DE/DX = 0.0 ! ! R32 R(10,14) 1.0758 -DE/DX = 0.0 ! ! R33 R(13,15) 1.076 -DE/DX = 0.0 ! ! R34 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.8721 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0095 -DE/DX = 0.0 ! ! A3 A(2,1,12) 127.3283 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8189 -DE/DX = 0.0 ! ! A5 A(3,1,11) 122.6664 -DE/DX = 0.0 ! ! A6 A(3,1,12) 82.2591 -DE/DX = 0.0 ! ! A7 A(4,1,10) 131.0694 -DE/DX = 0.0 ! ! A8 A(4,1,11) 85.5389 -DE/DX = 0.0 ! ! A9 A(4,1,12) 87.0769 -DE/DX = 0.0 ! ! A10 A(10,1,11) 49.2345 -DE/DX = 0.0 ! ! A11 A(10,1,12) 48.7975 -DE/DX = 0.0 ! ! A12 A(11,1,12) 43.5892 -DE/DX = 0.0 ! ! A13 A(1,2,5) 120.5021 -DE/DX = 0.0 ! ! A14 A(1,2,6) 118.1906 -DE/DX = 0.0 ! ! A15 A(1,2,13) 96.2236 -DE/DX = 0.0 ! ! A16 A(1,2,16) 106.937 -DE/DX = 0.0 ! ! A17 A(5,2,6) 118.1905 -DE/DX = 0.0 ! ! A18 A(5,2,9) 96.2243 -DE/DX = 0.0 ! ! A19 A(5,2,11) 106.9366 -DE/DX = 0.0 ! ! A20 A(6,2,9) 109.4131 -DE/DX = 0.0 ! ! A21 A(6,2,10) 122.4792 -DE/DX = 0.0 ! ! A22 A(6,2,11) 86.8147 -DE/DX = 0.0 ! ! A23 A(6,2,13) 109.4131 -DE/DX = 0.0 ! ! A24 A(6,2,16) 86.8146 -DE/DX = 0.0 ! ! A25 A(9,2,13) 53.5648 -DE/DX = 0.0 ! ! A26 A(9,2,16) 59.4514 -DE/DX = 0.0 ! ! A27 A(10,2,11) 44.1409 -DE/DX = 0.0 ! ! A28 A(10,2,16) 44.1417 -DE/DX = 0.0 ! ! A29 A(11,2,13) 59.4501 -DE/DX = 0.0 ! ! A30 A(11,2,16) 54.8052 -DE/DX = 0.0 ! ! A31 A(2,5,7) 119.0076 -DE/DX = 0.0 ! ! A32 A(2,5,8) 118.8755 -DE/DX = 0.0 ! ! A33 A(2,5,14) 93.9072 -DE/DX = 0.0 ! ! A34 A(2,5,15) 127.3279 -DE/DX = 0.0 ! ! A35 A(7,5,8) 113.8179 -DE/DX = 0.0 ! ! A36 A(7,5,10) 131.0704 -DE/DX = 0.0 ! ! A37 A(7,5,14) 135.973 -DE/DX = 0.0 ! ! A38 A(7,5,15) 87.0791 -DE/DX = 0.0 ! ! A39 A(7,5,16) 85.5382 -DE/DX = 0.0 ! ! A40 A(8,5,14) 65.4659 -DE/DX = 0.0 ! ! A41 A(8,5,15) 82.256 -DE/DX = 0.0 ! ! A42 A(8,5,16) 122.6646 -DE/DX = 0.0 ! ! A43 A(10,5,15) 48.7973 -DE/DX = 0.0 ! ! A44 A(10,5,16) 49.2354 -DE/DX = 0.0 ! ! A45 A(13,5,14) 40.5808 -DE/DX = 0.0 ! ! A46 A(14,5,15) 48.913 -DE/DX = 0.0 ! ! A47 A(14,5,16) 64.3848 -DE/DX = 0.0 ! ! A48 A(15,5,16) 43.5892 -DE/DX = 0.0 ! ! A49 A(2,9,3) 49.2334 -DE/DX = 0.0 ! ! A50 A(2,9,4) 48.7985 -DE/DX = 0.0 ! ! A51 A(2,9,12) 131.0716 -DE/DX = 0.0 ! ! A52 A(3,9,4) 43.5893 -DE/DX = 0.0 ! ! A53 A(3,9,11) 122.6656 -DE/DX = 0.0 ! ! A54 A(3,9,12) 85.5411 -DE/DX = 0.0 ! ! A55 A(4,9,10) 127.3276 -DE/DX = 0.0 ! ! A56 A(4,9,11) 82.2586 -DE/DX = 0.0 ! ! A57 A(4,9,12) 87.0792 -DE/DX = 0.0 ! ! A58 A(10,9,11) 118.8748 -DE/DX = 0.0 ! ! A59 A(10,9,12) 119.0056 -DE/DX = 0.0 ! ! A60 A(11,9,12) 113.8198 -DE/DX = 0.0 ! ! A61 A(1,10,5) 53.5653 -DE/DX = 0.0 ! ! A62 A(1,10,8) 59.4514 -DE/DX = 0.0 ! ! A63 A(1,10,13) 96.2251 -DE/DX = 0.0 ! ! A64 A(1,10,14) 109.4117 -DE/DX = 0.0 ! ! A65 A(2,10,3) 44.1404 -DE/DX = 0.0 ! ! A66 A(2,10,8) 44.141 -DE/DX = 0.0 ! ! A67 A(2,10,14) 122.4767 -DE/DX = 0.0 ! ! A68 A(3,10,5) 59.4502 -DE/DX = 0.0 ! ! A69 A(3,10,8) 54.8046 -DE/DX = 0.0 ! ! A70 A(3,10,13) 106.9373 -DE/DX = 0.0 ! ! A71 A(3,10,14) 86.813 -DE/DX = 0.0 ! ! A72 A(5,10,9) 96.2245 -DE/DX = 0.0 ! ! A73 A(8,10,9) 106.9379 -DE/DX = 0.0 ! ! A74 A(8,10,14) 86.8128 -DE/DX = 0.0 ! ! A75 A(9,10,13) 120.5015 -DE/DX = 0.0 ! ! A76 A(9,10,14) 118.1912 -DE/DX = 0.0 ! ! A77 A(13,10,14) 118.1907 -DE/DX = 0.0 ! ! A78 A(2,13,7) 48.7974 -DE/DX = 0.0 ! ! A79 A(2,13,8) 49.2341 -DE/DX = 0.0 ! ! A80 A(2,13,15) 131.0691 -DE/DX = 0.0 ! ! A81 A(7,13,8) 43.5886 -DE/DX = 0.0 ! ! A82 A(7,13,10) 127.3266 -DE/DX = 0.0 ! ! A83 A(7,13,15) 87.0785 -DE/DX = 0.0 ! ! A84 A(7,13,16) 82.2555 -DE/DX = 0.0 ! ! A85 A(8,13,15) 85.5375 -DE/DX = 0.0 ! ! A86 A(8,13,16) 122.6635 -DE/DX = 0.0 ! ! A87 A(10,13,15) 119.0057 -DE/DX = 0.0 ! ! A88 A(10,13,16) 118.8783 -DE/DX = 0.0 ! ! A89 A(15,13,16) 113.8186 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 35.8152 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -164.4969 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) 79.5398 -DE/DX = 0.0 ! ! D4 D(3,1,2,16) 99.9183 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) -177.7672 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) -18.0793 -DE/DX = 0.0 ! ! D7 D(4,1,2,13) -134.0425 -DE/DX = 0.0 ! ! D8 D(4,1,2,16) -113.6641 -DE/DX = 0.0 ! ! D9 D(12,1,2,5) -67.3082 -DE/DX = 0.0 ! ! D10 D(12,1,2,6) 92.3797 -DE/DX = 0.0 ! ! D11 D(12,1,2,13) -23.5835 -DE/DX = 0.0 ! ! D12 D(12,1,2,16) -3.2051 -DE/DX = 0.0 ! ! D13 D(4,1,10,5) 146.0992 -DE/DX = 0.0 ! ! D14 D(4,1,10,8) 172.3913 -DE/DX = 0.0 ! ! D15 D(4,1,10,13) 123.505 -DE/DX = 0.0 ! ! D16 D(4,1,10,14) -113.6555 -DE/DX = 0.0 ! ! D17 D(11,1,10,5) 118.6584 -DE/DX = 0.0 ! ! D18 D(11,1,10,8) 144.9505 -DE/DX = 0.0 ! ! D19 D(11,1,10,13) 96.0642 -DE/DX = 0.0 ! ! D20 D(11,1,10,14) -141.0963 -DE/DX = 0.0 ! ! D21 D(12,1,10,5) 177.5779 -DE/DX = 0.0 ! ! D22 D(12,1,10,8) -156.1299 -DE/DX = 0.0 ! ! D23 D(12,1,10,13) 154.9838 -DE/DX = 0.0 ! ! D24 D(12,1,10,14) -82.1767 -DE/DX = 0.0 ! ! D25 D(1,2,5,7) 177.7671 -DE/DX = 0.0 ! ! D26 D(1,2,5,8) -35.8145 -DE/DX = 0.0 ! ! D27 D(1,2,5,14) 28.2328 -DE/DX = 0.0 ! ! D28 D(1,2,5,15) 67.3071 -DE/DX = 0.0 ! ! D29 D(6,2,5,7) 18.0792 -DE/DX = 0.0 ! ! D30 D(6,2,5,8) 164.4976 -DE/DX = 0.0 ! ! D31 D(6,2,5,14) -131.4551 -DE/DX = 0.0 ! ! D32 D(6,2,5,15) -92.3809 -DE/DX = 0.0 ! ! D33 D(9,2,5,7) 134.0429 -DE/DX = 0.0 ! ! D34 D(9,2,5,8) -79.5387 -DE/DX = 0.0 ! ! D35 D(9,2,5,14) -15.4914 -DE/DX = 0.0 ! ! D36 D(9,2,5,15) 23.5828 -DE/DX = 0.0 ! ! D37 D(11,2,5,7) 113.6638 -DE/DX = 0.0 ! ! D38 D(11,2,5,8) -99.9178 -DE/DX = 0.0 ! ! D39 D(11,2,5,14) -35.8705 -DE/DX = 0.0 ! ! D40 D(11,2,5,15) 3.2038 -DE/DX = 0.0 ! ! D41 D(5,2,9,3) 96.0651 -DE/DX = 0.0 ! ! D42 D(5,2,9,4) 154.9849 -DE/DX = 0.0 ! ! D43 D(5,2,9,12) 123.5023 -DE/DX = 0.0 ! ! D44 D(6,2,9,3) -141.0954 -DE/DX = 0.0 ! ! D45 D(6,2,9,4) -82.1756 -DE/DX = 0.0 ! ! D46 D(6,2,9,12) -113.6582 -DE/DX = 0.0 ! ! D47 D(13,2,9,3) 118.6582 -DE/DX = 0.0 ! ! D48 D(13,2,9,4) 177.578 -DE/DX = 0.0 ! ! D49 D(13,2,9,12) 146.0954 -DE/DX = 0.0 ! ! D50 D(16,2,9,3) 144.9502 -DE/DX = 0.0 ! ! D51 D(16,2,9,4) -156.13 -DE/DX = 0.0 ! ! D52 D(16,2,9,12) 172.3874 -DE/DX = 0.0 ! ! D53 D(6,2,10,3) -138.6355 -DE/DX = 0.0 ! ! D54 D(6,2,10,8) 138.6341 -DE/DX = 0.0 ! ! D55 D(6,2,10,14) -180.0003 -DE/DX = 0.0 ! ! D56 D(11,2,10,3) -97.271 -DE/DX = 0.0 ! ! D57 D(11,2,10,8) 179.9986 -DE/DX = 0.0 ! ! D58 D(11,2,10,14) -138.6358 -DE/DX = 0.0 ! ! D59 D(16,2,10,3) 179.9986 -DE/DX = 0.0 ! ! D60 D(16,2,10,8) 97.2682 -DE/DX = 0.0 ! ! D61 D(16,2,10,14) 138.6338 -DE/DX = 0.0 ! ! D62 D(9,2,11,1) 51.7281 -DE/DX = 0.0 ! ! D63 D(1,2,13,7) -154.9857 -DE/DX = 0.0 ! ! D64 D(1,2,13,8) -96.0667 -DE/DX = 0.0 ! ! D65 D(1,2,13,15) -123.5014 -DE/DX = 0.0 ! ! D66 D(6,2,13,7) 82.1751 -DE/DX = 0.0 ! ! D67 D(6,2,13,8) 141.094 -DE/DX = 0.0 ! ! D68 D(6,2,13,15) 113.6594 -DE/DX = 0.0 ! ! D69 D(9,2,13,7) -177.5786 -DE/DX = 0.0 ! ! D70 D(9,2,13,8) -118.6597 -DE/DX = 0.0 ! ! D71 D(9,2,13,15) -146.0943 -DE/DX = 0.0 ! ! D72 D(11,2,13,7) 156.129 -DE/DX = 0.0 ! ! D73 D(11,2,13,8) -144.9521 -DE/DX = 0.0 ! ! D74 D(11,2,13,15) -172.3867 -DE/DX = 0.0 ! ! D75 D(1,3,9,10) 116.2769 -DE/DX = 0.0 ! ! D76 D(7,5,10,1) -146.0967 -DE/DX = 0.0 ! ! D77 D(7,5,10,3) -172.3895 -DE/DX = 0.0 ! ! D78 D(7,5,10,9) -123.5027 -DE/DX = 0.0 ! ! D79 D(15,5,10,1) -177.5788 -DE/DX = 0.0 ! ! D80 D(15,5,10,3) 156.1284 -DE/DX = 0.0 ! ! D81 D(15,5,10,9) -154.9847 -DE/DX = 0.0 ! ! D82 D(16,5,10,1) -118.6596 -DE/DX = 0.0 ! ! D83 D(16,5,10,3) -144.9525 -DE/DX = 0.0 ! ! D84 D(16,5,10,9) -96.0656 -DE/DX = 0.0 ! ! D85 D(13,5,16,2) 116.2722 -DE/DX = 0.0 ! ! D86 D(5,8,10,13) 51.7297 -DE/DX = 0.0 ! ! D87 D(4,9,10,5) -23.5865 -DE/DX = 0.0 ! ! D88 D(4,9,10,8) -3.2078 -DE/DX = 0.0 ! ! D89 D(4,9,10,13) -67.313 -DE/DX = 0.0 ! ! D90 D(4,9,10,14) 92.3756 -DE/DX = 0.0 ! ! D91 D(11,9,10,5) 79.538 -DE/DX = 0.0 ! ! D92 D(11,9,10,8) 99.9167 -DE/DX = 0.0 ! ! D93 D(11,9,10,13) 35.8116 -DE/DX = 0.0 ! ! D94 D(11,9,10,14) -164.4999 -DE/DX = 0.0 ! ! D95 D(12,9,10,5) -134.0445 -DE/DX = 0.0 ! ! D96 D(12,9,10,8) -113.6658 -DE/DX = 0.0 ! ! D97 D(12,9,10,13) -177.7709 -DE/DX = 0.0 ! ! D98 D(12,9,10,14) -18.0824 -DE/DX = 0.0 ! ! D99 D(1,10,13,7) 23.5854 -DE/DX = 0.0 ! ! D100 D(1,10,13,15) 134.0415 -DE/DX = 0.0 ! ! D101 D(1,10,13,16) -79.537 -DE/DX = 0.0 ! ! D102 D(3,10,13,7) 3.206 -DE/DX = 0.0 ! ! D103 D(3,10,13,15) 113.6621 -DE/DX = 0.0 ! ! D104 D(3,10,13,16) -99.9164 -DE/DX = 0.0 ! ! D105 D(9,10,13,7) 67.3116 -DE/DX = 0.0 ! ! D106 D(9,10,13,15) 177.7677 -DE/DX = 0.0 ! ! D107 D(9,10,13,16) -35.8108 -DE/DX = 0.0 ! ! D108 D(14,10,13,7) -92.3771 -DE/DX = 0.0 ! ! D109 D(14,10,13,15) 18.079 -DE/DX = 0.0 ! ! D110 D(14,10,13,16) 164.5005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569894 -2.920373 0.524093 2 6 0 0.552596 -2.108581 0.629326 3 1 0 -0.455224 -3.981928 0.642191 4 1 0 -1.518984 -2.545233 0.865056 5 6 0 1.784353 -2.543727 0.156598 6 1 0 0.404522 -1.051527 0.764092 7 1 0 2.630158 -1.881406 0.217388 8 1 0 2.039265 -3.582847 0.252774 9 6 0 -0.877425 -2.946438 -1.472628 10 6 0 0.354338 -3.381611 -1.945339 11 1 0 -1.132309 -1.907316 -1.568823 12 1 0 -1.723224 -3.608773 -1.533450 13 6 0 1.476817 -2.569799 -1.840150 14 1 0 0.502424 -4.438666 -2.080060 15 1 0 2.425881 -2.945004 -2.181118 16 1 0 1.362236 -1.508222 -1.958219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389267 0.000000 3 H 1.074242 2.127274 0.000000 4 H 1.075991 2.130183 1.801484 0.000000 5 C 2.412341 1.389262 2.705536 3.378454 0.000000 6 H 2.121243 1.075849 3.056350 2.437463 2.121237 7 H 3.378439 2.130156 3.756625 4.251532 1.075989 8 H 2.705586 2.127308 2.556049 3.756683 1.074244 9 C 2.020433 2.676784 2.392269 2.457097 3.146682 10 C 2.676759 2.879029 2.776883 3.479537 2.676776 11 H 2.392258 2.776918 3.106613 2.545628 3.448045 12 H 2.457142 3.479588 2.545679 2.631665 4.036543 13 C 3.146677 2.676793 3.448029 4.036529 2.020460 14 H 3.199483 3.573876 2.921703 4.042880 3.199496 15 H 4.036514 3.479568 4.164979 5.000095 2.457132 16 H 3.448067 2.776929 4.022997 4.165057 2.392259 6 7 8 9 10 6 H 0.000000 7 H 2.437426 0.000000 8 H 3.056373 1.801474 0.000000 9 C 3.199530 4.036531 3.448058 0.000000 10 C 3.573909 3.479563 2.776900 1.389269 0.000000 11 H 2.921767 4.165019 4.022997 1.074242 2.127305 12 H 4.042958 5.000116 4.165044 1.075994 2.130145 13 C 3.199539 2.457141 2.392268 2.412340 1.389266 14 H 4.423969 4.042907 2.921716 2.121249 1.075847 15 H 4.042946 2.631692 2.545613 3.378430 2.130143 16 H 2.921774 2.545615 3.106594 2.705613 2.127347 11 12 13 14 15 11 H 0.000000 12 H 1.801496 0.000000 13 C 2.705558 3.378430 0.000000 14 H 3.056378 2.437419 2.121241 0.000000 15 H 3.756650 4.251486 1.075993 2.437402 0.000000 16 H 2.556102 3.756701 1.074251 3.056407 1.801490 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976961 -1.206233 -0.256758 2 6 0 1.412490 -0.000089 0.277654 3 1 0 0.822771 -1.278048 -1.317448 4 1 0 1.300596 -2.125860 0.198548 5 6 0 0.977128 1.206109 -0.256757 6 1 0 1.804307 -0.000115 1.279618 7 1 0 1.300907 2.125672 0.198570 8 1 0 0.822920 1.278001 -1.317442 9 6 0 -0.977122 -1.206112 0.256769 10 6 0 -1.412474 0.000085 -0.277671 11 1 0 -0.822929 -1.277974 1.317456 12 1 0 -1.300934 -2.125666 -0.198564 13 6 0 -0.976983 1.206228 0.256771 14 1 0 -1.804246 0.000114 -1.279650 15 1 0 -1.300644 2.125820 -0.198590 16 1 0 -0.822750 1.278129 1.317458 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907067 4.0337365 2.4716685 ********************************************************************** 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 -- -11.15034 -1.10054 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28106 Alpha virt. eigenvalues -- 0.14414 0.20677 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88001 0.88842 0.89370 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12131 1.14694 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48853 1.61265 1.62740 1.67685 Alpha virt. eigenvalues -- 1.77720 1.95841 2.00060 2.28242 2.30809 Alpha virt. eigenvalues -- 2.75413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373142 0.438442 0.397083 0.387643 -0.112852 -0.042378 2 C 0.438442 5.303747 -0.049734 -0.044478 0.438462 0.407690 3 H 0.397083 -0.049734 0.474399 -0.024076 0.000555 0.002274 4 H 0.387643 -0.044478 -0.024076 0.471754 0.003385 -0.002378 5 C -0.112852 0.438462 0.000555 0.003385 5.373135 -0.042379 6 H -0.042378 0.407690 0.002274 -0.002378 -0.042379 0.468735 7 H 0.003386 -0.044482 -0.000042 -0.000062 0.387643 -0.002378 8 H 0.000555 -0.049728 0.001855 -0.000042 0.397083 0.002274 9 C 0.093330 -0.055808 -0.021003 -0.010552 -0.018450 0.000217 10 C -0.055811 -0.052661 -0.006388 0.001083 -0.055808 0.000010 11 H -0.021003 -0.006386 0.000959 -0.000563 0.000461 0.000398 12 H -0.010551 0.001083 -0.000563 -0.000292 0.000187 -0.000016 13 C -0.018451 -0.055806 0.000461 0.000187 0.093307 0.000217 14 H 0.000217 0.000010 0.000398 -0.000016 0.000217 0.000004 15 H 0.000187 0.001083 -0.000011 0.000000 -0.010549 -0.000016 16 H 0.000461 -0.006387 -0.000005 -0.000011 -0.021002 0.000398 7 8 9 10 11 12 1 C 0.003386 0.000555 0.093330 -0.055811 -0.021003 -0.010551 2 C -0.044482 -0.049728 -0.055808 -0.052661 -0.006386 0.001083 3 H -0.000042 0.001855 -0.021003 -0.006388 0.000959 -0.000563 4 H -0.000062 -0.000042 -0.010552 0.001083 -0.000563 -0.000292 5 C 0.387643 0.397083 -0.018450 -0.055808 0.000461 0.000187 6 H -0.002378 0.002274 0.000217 0.000010 0.000398 -0.000016 7 H 0.471760 -0.024078 0.000187 0.001083 -0.000011 0.000000 8 H -0.024078 0.474395 0.000461 -0.006388 -0.000005 -0.000011 9 C 0.000187 0.000461 5.373144 0.438438 0.397083 0.387643 10 C 0.001083 -0.006388 0.438438 5.303747 -0.049727 -0.044485 11 H -0.000011 -0.000005 0.397083 -0.049727 0.474388 -0.024075 12 H 0.000000 -0.000011 0.387643 -0.044485 -0.024075 0.471761 13 C -0.010549 -0.021003 -0.112853 0.438461 0.000555 0.003386 14 H -0.000016 0.000398 -0.042377 0.407693 0.002274 -0.002378 15 H -0.000292 -0.000563 0.003386 -0.044486 -0.000042 -0.000062 16 H -0.000563 0.000959 0.000555 -0.049721 0.001854 -0.000042 13 14 15 16 1 C -0.018451 0.000217 0.000187 0.000461 2 C -0.055806 0.000010 0.001083 -0.006387 3 H 0.000461 0.000398 -0.000011 -0.000005 4 H 0.000187 -0.000016 0.000000 -0.000011 5 C 0.093307 0.000217 -0.010549 -0.021002 6 H 0.000217 0.000004 -0.000016 0.000398 7 H -0.010549 -0.000016 -0.000292 -0.000563 8 H -0.021003 0.000398 -0.000563 0.000959 9 C -0.112853 -0.042377 0.003386 0.000555 10 C 0.438461 0.407693 -0.044486 -0.049721 11 H 0.000555 0.002274 -0.000042 0.001854 12 H 0.003386 -0.002378 -0.000062 -0.000042 13 C 5.373139 -0.042378 0.387642 0.397082 14 H -0.042378 0.468726 -0.002378 0.002274 15 H 0.387642 -0.002378 0.471764 -0.024077 16 H 0.397082 0.002274 -0.024077 0.474385 Mulliken atomic charges: 1 1 C -0.433398 2 C -0.225049 3 H 0.223837 4 H 0.218417 5 C -0.433395 6 H 0.207329 7 H 0.218415 8 H 0.223837 9 C -0.433399 10 C -0.225042 11 H 0.223841 12 H 0.218414 13 C -0.433396 14 H 0.207334 15 H 0.218414 16 H 0.223840 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 2 C -0.017720 5 C 0.008858 9 C 0.008856 10 C -0.017708 13 C 0.008858 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3753 YY= -35.6419 ZZ= -36.8764 XY= 0.0007 XZ= 2.0254 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4108 YY= 3.3226 ZZ= 2.0881 XY= 0.0007 XZ= 2.0254 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0002 XXZ= -0.0001 XZZ= -0.0002 YZZ= 0.0003 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6437 YYYY= -308.2190 ZZZZ= -86.4969 XXXY= 0.0046 XXXZ= 13.2366 YYYX= 0.0015 YYYZ= -0.0010 ZZZX= 2.6543 ZZZY= -0.0002 XXYY= -111.4816 XXZZ= -73.4628 YYZZ= -68.8246 XXYZ= -0.0003 YYXZ= 4.0256 ZZXY= 0.0002 N-N= 2.317599916191D+02 E-N=-1.001860807429D+03 KE= 2.312267484854D+02 1|1|UNPC-CHWS-122|FTS|RHF|3-21G|C6H10|HL1910|15-Mar-2013|0||# opt=(cal cfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Required|| 0,1|C,-0.5698937394,-2.9203729149,0.5240934053|C,0.5525960097,-2.10858 06373,0.6293258674|H,-0.4552238733,-3.981927909,0.6421907408|H,-1.5189 840268,-2.5452333049,0.8650558159|C,1.7843527454,-2.5437273385,0.15659 78439|H,0.4045217917,-1.0515265346,0.7640924252|H,2.6301581826,-1.8814 061346,0.2173878277|H,2.0392652956,-3.582846966,0.2527739531|C,-0.8774 245286,-2.9464382125,-1.4726275324|C,0.3543377787,-3.3816105367,-1.945 338549|H,-1.1323093482,-1.907315937,-1.5688233526|H,-1.7232238332,-3.6 087728965,-1.5334496917|C,1.4768168961,-2.5697994476,-1.8401500384|H,0 .5024235328,-4.438666267,-2.0800597468|H,2.42588089,-2.9450035924,-2.1 811183296|H,1.3622357769,-1.5082224406,-1.9582186886||Version=EM64W-G0 9RevC.01|State=1-A|HF=-231.6193225|RMSD=3.646e-009|RMSF=4.090e-006|Dip ole=0.0000062,-0.0000093,-0.000026|Quadrupole=2.3007669,1.9431922,-4.2 439591,0.0606891,-1.0238303,-0.15137|PG=C01 [X(C6H10)]||@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 10:41:36 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: E:\3rdyearcomplab\Module3\1_5hexadiene\TS\Chair\chair_ts_guess_redo.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5698937394,-2.9203729149,0.5240934053 C,0,0.5525960097,-2.1085806373,0.6293258674 H,0,-0.4552238733,-3.981927909,0.6421907408 H,0,-1.5189840268,-2.5452333049,0.8650558159 C,0,1.7843527454,-2.5437273385,0.1565978439 H,0,0.4045217917,-1.0515265346,0.7640924252 H,0,2.6301581826,-1.8814061346,0.2173878277 H,0,2.0392652956,-3.582846966,0.2527739531 C,0,-0.8774245286,-2.9464382125,-1.4726275324 C,0,0.3543377787,-3.3816105367,-1.945338549 H,0,-1.1323093482,-1.907315937,-1.5688233526 H,0,-1.7232238332,-3.6087728965,-1.5334496917 C,0,1.4768168961,-2.5697994476,-1.8401500384 H,0,0.5024235328,-4.438666267,-2.0800597468 H,0,2.42588089,-2.9450035924,-2.1811183296 H,0,1.3622357769,-1.5082224406,-1.9582186886 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0204 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.6768 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.3923 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.4571 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.3893 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.0758 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.6768 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.879 calculate D2E/DX2 analytically ! ! R12 R(2,11) 2.7769 calculate D2E/DX2 analytically ! ! R13 R(2,13) 2.6768 calculate D2E/DX2 analytically ! ! R14 R(2,16) 2.7769 calculate D2E/DX2 analytically ! ! R15 R(3,9) 2.3923 calculate D2E/DX2 analytically ! ! R16 R(3,10) 2.7769 calculate D2E/DX2 analytically ! ! R17 R(4,9) 2.4571 calculate D2E/DX2 analytically ! ! R18 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R19 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(5,10) 2.6768 calculate D2E/DX2 analytically ! ! R21 R(5,13) 2.0205 calculate D2E/DX2 analytically ! ! R22 R(5,14) 3.1995 calculate D2E/DX2 analytically ! ! R23 R(5,15) 2.4571 calculate D2E/DX2 analytically ! ! R24 R(5,16) 2.3923 calculate D2E/DX2 analytically ! ! R25 R(7,13) 2.4571 calculate D2E/DX2 analytically ! ! R26 R(8,10) 2.7769 calculate D2E/DX2 analytically ! ! R27 R(8,13) 2.3923 calculate D2E/DX2 analytically ! ! R28 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R29 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R30 R(9,12) 1.076 calculate D2E/DX2 analytically ! ! R31 R(10,13) 1.3893 calculate D2E/DX2 analytically ! ! R32 R(10,14) 1.0758 calculate D2E/DX2 analytically ! ! R33 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R34 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.8721 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0095 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 127.3283 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.8189 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 122.6664 calculate D2E/DX2 analytically ! ! A6 A(3,1,12) 82.2591 calculate D2E/DX2 analytically ! ! A7 A(4,1,10) 131.0694 calculate D2E/DX2 analytically ! ! A8 A(4,1,11) 85.5389 calculate D2E/DX2 analytically ! ! A9 A(4,1,12) 87.0769 calculate D2E/DX2 analytically ! ! A10 A(10,1,11) 49.2345 calculate D2E/DX2 analytically ! ! A11 A(10,1,12) 48.7975 calculate D2E/DX2 analytically ! ! A12 A(11,1,12) 43.5892 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 120.5021 calculate D2E/DX2 analytically ! ! A14 A(1,2,6) 118.1906 calculate D2E/DX2 analytically ! ! A15 A(1,2,13) 96.2236 calculate D2E/DX2 analytically ! ! A16 A(1,2,16) 106.937 calculate D2E/DX2 analytically ! ! A17 A(5,2,6) 118.1905 calculate D2E/DX2 analytically ! ! A18 A(5,2,9) 96.2243 calculate D2E/DX2 analytically ! ! A19 A(5,2,11) 106.9366 calculate D2E/DX2 analytically ! ! A20 A(6,2,9) 109.4131 calculate D2E/DX2 analytically ! ! A21 A(6,2,10) 122.4792 calculate D2E/DX2 analytically ! ! A22 A(6,2,11) 86.8147 calculate D2E/DX2 analytically ! ! A23 A(6,2,13) 109.4131 calculate D2E/DX2 analytically ! ! A24 A(6,2,16) 86.8146 calculate D2E/DX2 analytically ! ! A25 A(9,2,13) 53.5648 calculate D2E/DX2 analytically ! ! A26 A(9,2,16) 59.4514 calculate D2E/DX2 analytically ! ! A27 A(10,2,11) 44.1409 calculate D2E/DX2 analytically ! ! A28 A(10,2,16) 44.1417 calculate D2E/DX2 analytically ! ! A29 A(11,2,13) 59.4501 calculate D2E/DX2 analytically ! ! A30 A(11,2,16) 54.8052 calculate D2E/DX2 analytically ! ! A31 A(2,5,7) 119.0076 calculate D2E/DX2 analytically ! ! A32 A(2,5,8) 118.8755 calculate D2E/DX2 analytically ! ! A33 A(2,5,14) 93.9072 calculate D2E/DX2 analytically ! ! A34 A(2,5,15) 127.3279 calculate D2E/DX2 analytically ! ! A35 A(7,5,8) 113.8179 calculate D2E/DX2 analytically ! ! A36 A(7,5,10) 131.0704 calculate D2E/DX2 analytically ! ! A37 A(7,5,14) 135.973 calculate D2E/DX2 analytically ! ! A38 A(7,5,15) 87.0791 calculate D2E/DX2 analytically ! ! A39 A(7,5,16) 85.5382 calculate D2E/DX2 analytically ! ! A40 A(8,5,14) 65.4659 calculate D2E/DX2 analytically ! ! A41 A(8,5,15) 82.256 calculate D2E/DX2 analytically ! ! A42 A(8,5,16) 122.6646 calculate D2E/DX2 analytically ! ! A43 A(10,5,15) 48.7973 calculate D2E/DX2 analytically ! ! A44 A(10,5,16) 49.2354 calculate D2E/DX2 analytically ! ! A45 A(13,5,14) 40.5808 calculate D2E/DX2 analytically ! ! A46 A(14,5,15) 48.913 calculate D2E/DX2 analytically ! ! A47 A(14,5,16) 64.3848 calculate D2E/DX2 analytically ! ! A48 A(15,5,16) 43.5892 calculate D2E/DX2 analytically ! ! A49 A(2,9,3) 49.2334 calculate D2E/DX2 analytically ! ! A50 A(2,9,4) 48.7985 calculate D2E/DX2 analytically ! ! A51 A(2,9,12) 131.0716 calculate D2E/DX2 analytically ! ! A52 A(3,9,4) 43.5893 calculate D2E/DX2 analytically ! ! A53 A(3,9,11) 122.6656 calculate D2E/DX2 analytically ! ! A54 A(3,9,12) 85.5411 calculate D2E/DX2 analytically ! ! A55 A(4,9,10) 127.3276 calculate D2E/DX2 analytically ! ! A56 A(4,9,11) 82.2586 calculate D2E/DX2 analytically ! ! A57 A(4,9,12) 87.0792 calculate D2E/DX2 analytically ! ! A58 A(10,9,11) 118.8748 calculate D2E/DX2 analytically ! ! A59 A(10,9,12) 119.0056 calculate D2E/DX2 analytically ! ! A60 A(11,9,12) 113.8198 calculate D2E/DX2 analytically ! ! A61 A(1,10,5) 53.5653 calculate D2E/DX2 analytically ! ! A62 A(1,10,8) 59.4514 calculate D2E/DX2 analytically ! ! A63 A(1,10,13) 96.2251 calculate D2E/DX2 analytically ! ! A64 A(1,10,14) 109.4117 calculate D2E/DX2 analytically ! ! A65 A(2,10,3) 44.1404 calculate D2E/DX2 analytically ! ! A66 A(2,10,8) 44.141 calculate D2E/DX2 analytically ! ! A67 A(2,10,14) 122.4767 calculate D2E/DX2 analytically ! ! A68 A(3,10,5) 59.4502 calculate D2E/DX2 analytically ! ! A69 A(3,10,8) 54.8046 calculate D2E/DX2 analytically ! ! A70 A(3,10,13) 106.9373 calculate D2E/DX2 analytically ! ! A71 A(3,10,14) 86.813 calculate D2E/DX2 analytically ! ! A72 A(5,10,9) 96.2245 calculate D2E/DX2 analytically ! ! A73 A(8,10,9) 106.9379 calculate D2E/DX2 analytically ! ! A74 A(8,10,14) 86.8128 calculate D2E/DX2 analytically ! ! A75 A(9,10,13) 120.5015 calculate D2E/DX2 analytically ! ! A76 A(9,10,14) 118.1912 calculate D2E/DX2 analytically ! ! A77 A(13,10,14) 118.1907 calculate D2E/DX2 analytically ! ! A78 A(2,13,7) 48.7974 calculate D2E/DX2 analytically ! ! A79 A(2,13,8) 49.2341 calculate D2E/DX2 analytically ! ! A80 A(2,13,15) 131.0691 calculate D2E/DX2 analytically ! ! A81 A(7,13,8) 43.5886 calculate D2E/DX2 analytically ! ! A82 A(7,13,10) 127.3266 calculate D2E/DX2 analytically ! ! A83 A(7,13,15) 87.0785 calculate D2E/DX2 analytically ! ! A84 A(7,13,16) 82.2555 calculate D2E/DX2 analytically ! ! A85 A(8,13,15) 85.5375 calculate D2E/DX2 analytically ! ! A86 A(8,13,16) 122.6635 calculate D2E/DX2 analytically ! ! A87 A(10,13,15) 119.0057 calculate D2E/DX2 analytically ! ! A88 A(10,13,16) 118.8783 calculate D2E/DX2 analytically ! ! A89 A(15,13,16) 113.8186 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 35.8152 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -164.4969 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) 79.5398 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,16) 99.9183 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) -177.7672 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) -18.0793 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,13) -134.0425 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,16) -113.6641 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,5) -67.3082 calculate D2E/DX2 analytically ! ! D10 D(12,1,2,6) 92.3797 calculate D2E/DX2 analytically ! ! D11 D(12,1,2,13) -23.5835 calculate D2E/DX2 analytically ! ! D12 D(12,1,2,16) -3.2051 calculate D2E/DX2 analytically ! ! D13 D(4,1,10,5) 146.0992 calculate D2E/DX2 analytically ! ! D14 D(4,1,10,8) 172.3913 calculate D2E/DX2 analytically ! ! D15 D(4,1,10,13) 123.505 calculate D2E/DX2 analytically ! ! D16 D(4,1,10,14) -113.6555 calculate D2E/DX2 analytically ! ! D17 D(11,1,10,5) 118.6584 calculate D2E/DX2 analytically ! ! D18 D(11,1,10,8) 144.9505 calculate D2E/DX2 analytically ! ! D19 D(11,1,10,13) 96.0642 calculate D2E/DX2 analytically ! ! D20 D(11,1,10,14) -141.0963 calculate D2E/DX2 analytically ! ! D21 D(12,1,10,5) 177.5779 calculate D2E/DX2 analytically ! ! D22 D(12,1,10,8) -156.1299 calculate D2E/DX2 analytically ! ! D23 D(12,1,10,13) 154.9838 calculate D2E/DX2 analytically ! ! D24 D(12,1,10,14) -82.1767 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,7) 177.7671 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,8) -35.8145 calculate D2E/DX2 analytically ! ! D27 D(1,2,5,14) 28.2328 calculate D2E/DX2 analytically ! ! D28 D(1,2,5,15) 67.3071 calculate D2E/DX2 analytically ! ! D29 D(6,2,5,7) 18.0792 calculate D2E/DX2 analytically ! ! D30 D(6,2,5,8) 164.4976 calculate D2E/DX2 analytically ! ! D31 D(6,2,5,14) -131.4551 calculate D2E/DX2 analytically ! ! D32 D(6,2,5,15) -92.3809 calculate D2E/DX2 analytically ! ! D33 D(9,2,5,7) 134.0429 calculate D2E/DX2 analytically ! ! D34 D(9,2,5,8) -79.5387 calculate D2E/DX2 analytically ! ! D35 D(9,2,5,14) -15.4914 calculate D2E/DX2 analytically ! ! D36 D(9,2,5,15) 23.5828 calculate D2E/DX2 analytically ! ! D37 D(11,2,5,7) 113.6638 calculate D2E/DX2 analytically ! ! D38 D(11,2,5,8) -99.9178 calculate D2E/DX2 analytically ! ! D39 D(11,2,5,14) -35.8705 calculate D2E/DX2 analytically ! ! D40 D(11,2,5,15) 3.2038 calculate D2E/DX2 analytically ! ! D41 D(5,2,9,3) 96.0651 calculate D2E/DX2 analytically ! ! D42 D(5,2,9,4) 154.9849 calculate D2E/DX2 analytically ! ! D43 D(5,2,9,12) 123.5023 calculate D2E/DX2 analytically ! ! D44 D(6,2,9,3) -141.0954 calculate D2E/DX2 analytically ! ! D45 D(6,2,9,4) -82.1756 calculate D2E/DX2 analytically ! ! D46 D(6,2,9,12) -113.6582 calculate D2E/DX2 analytically ! ! D47 D(13,2,9,3) 118.6582 calculate D2E/DX2 analytically ! ! D48 D(13,2,9,4) 177.578 calculate D2E/DX2 analytically ! ! D49 D(13,2,9,12) 146.0954 calculate D2E/DX2 analytically ! ! D50 D(16,2,9,3) 144.9502 calculate D2E/DX2 analytically ! ! D51 D(16,2,9,4) -156.13 calculate D2E/DX2 analytically ! ! D52 D(16,2,9,12) 172.3874 calculate D2E/DX2 analytically ! ! D53 D(6,2,10,3) -138.6355 calculate D2E/DX2 analytically ! ! D54 D(6,2,10,8) 138.6341 calculate D2E/DX2 analytically ! ! D55 D(6,2,10,14) 179.9997 calculate D2E/DX2 analytically ! ! D56 D(11,2,10,3) -97.271 calculate D2E/DX2 analytically ! ! D57 D(11,2,10,8) 179.9986 calculate D2E/DX2 analytically ! ! D58 D(11,2,10,14) -138.6358 calculate D2E/DX2 analytically ! ! D59 D(16,2,10,3) 179.9986 calculate D2E/DX2 analytically ! ! D60 D(16,2,10,8) 97.2682 calculate D2E/DX2 analytically ! ! D61 D(16,2,10,14) 138.6338 calculate D2E/DX2 analytically ! ! D62 D(9,2,11,1) 51.7281 calculate D2E/DX2 analytically ! ! D63 D(1,2,13,7) -154.9857 calculate D2E/DX2 analytically ! ! D64 D(1,2,13,8) -96.0667 calculate D2E/DX2 analytically ! ! D65 D(1,2,13,15) -123.5014 calculate D2E/DX2 analytically ! ! D66 D(6,2,13,7) 82.1751 calculate D2E/DX2 analytically ! ! D67 D(6,2,13,8) 141.094 calculate D2E/DX2 analytically ! ! D68 D(6,2,13,15) 113.6594 calculate D2E/DX2 analytically ! ! D69 D(9,2,13,7) -177.5786 calculate D2E/DX2 analytically ! ! D70 D(9,2,13,8) -118.6597 calculate D2E/DX2 analytically ! ! D71 D(9,2,13,15) -146.0943 calculate D2E/DX2 analytically ! ! D72 D(11,2,13,7) 156.129 calculate D2E/DX2 analytically ! ! D73 D(11,2,13,8) -144.9521 calculate D2E/DX2 analytically ! ! D74 D(11,2,13,15) -172.3867 calculate D2E/DX2 analytically ! ! D75 D(1,3,9,10) 116.2769 calculate D2E/DX2 analytically ! ! D76 D(7,5,10,1) -146.0967 calculate D2E/DX2 analytically ! ! D77 D(7,5,10,3) -172.3895 calculate D2E/DX2 analytically ! ! D78 D(7,5,10,9) -123.5027 calculate D2E/DX2 analytically ! ! D79 D(15,5,10,1) -177.5788 calculate D2E/DX2 analytically ! ! D80 D(15,5,10,3) 156.1284 calculate D2E/DX2 analytically ! ! D81 D(15,5,10,9) -154.9847 calculate D2E/DX2 analytically ! ! D82 D(16,5,10,1) -118.6596 calculate D2E/DX2 analytically ! ! D83 D(16,5,10,3) -144.9525 calculate D2E/DX2 analytically ! ! D84 D(16,5,10,9) -96.0656 calculate D2E/DX2 analytically ! ! D85 D(13,5,16,2) 116.2722 calculate D2E/DX2 analytically ! ! D86 D(5,8,10,13) 51.7297 calculate D2E/DX2 analytically ! ! D87 D(4,9,10,5) -23.5865 calculate D2E/DX2 analytically ! ! D88 D(4,9,10,8) -3.2078 calculate D2E/DX2 analytically ! ! D89 D(4,9,10,13) -67.313 calculate D2E/DX2 analytically ! ! D90 D(4,9,10,14) 92.3756 calculate D2E/DX2 analytically ! ! D91 D(11,9,10,5) 79.538 calculate D2E/DX2 analytically ! ! D92 D(11,9,10,8) 99.9167 calculate D2E/DX2 analytically ! ! D93 D(11,9,10,13) 35.8116 calculate D2E/DX2 analytically ! ! D94 D(11,9,10,14) -164.4999 calculate D2E/DX2 analytically ! ! D95 D(12,9,10,5) -134.0445 calculate D2E/DX2 analytically ! ! D96 D(12,9,10,8) -113.6658 calculate D2E/DX2 analytically ! ! D97 D(12,9,10,13) -177.7709 calculate D2E/DX2 analytically ! ! D98 D(12,9,10,14) -18.0824 calculate D2E/DX2 analytically ! ! D99 D(1,10,13,7) 23.5854 calculate D2E/DX2 analytically ! ! D100 D(1,10,13,15) 134.0415 calculate D2E/DX2 analytically ! ! D101 D(1,10,13,16) -79.537 calculate D2E/DX2 analytically ! ! D102 D(3,10,13,7) 3.206 calculate D2E/DX2 analytically ! ! D103 D(3,10,13,15) 113.6621 calculate D2E/DX2 analytically ! ! D104 D(3,10,13,16) -99.9164 calculate D2E/DX2 analytically ! ! D105 D(9,10,13,7) 67.3116 calculate D2E/DX2 analytically ! ! D106 D(9,10,13,15) 177.7677 calculate D2E/DX2 analytically ! ! D107 D(9,10,13,16) -35.8108 calculate D2E/DX2 analytically ! ! D108 D(14,10,13,7) -92.3771 calculate D2E/DX2 analytically ! ! D109 D(14,10,13,15) 18.079 calculate D2E/DX2 analytically ! ! D110 D(14,10,13,16) 164.5005 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569894 -2.920373 0.524093 2 6 0 0.552596 -2.108581 0.629326 3 1 0 -0.455224 -3.981928 0.642191 4 1 0 -1.518984 -2.545233 0.865056 5 6 0 1.784353 -2.543727 0.156598 6 1 0 0.404522 -1.051527 0.764092 7 1 0 2.630158 -1.881406 0.217388 8 1 0 2.039265 -3.582847 0.252774 9 6 0 -0.877425 -2.946438 -1.472628 10 6 0 0.354338 -3.381611 -1.945339 11 1 0 -1.132309 -1.907316 -1.568823 12 1 0 -1.723224 -3.608773 -1.533450 13 6 0 1.476817 -2.569799 -1.840150 14 1 0 0.502424 -4.438666 -2.080060 15 1 0 2.425881 -2.945004 -2.181118 16 1 0 1.362236 -1.508222 -1.958219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389267 0.000000 3 H 1.074242 2.127274 0.000000 4 H 1.075991 2.130183 1.801484 0.000000 5 C 2.412341 1.389262 2.705536 3.378454 0.000000 6 H 2.121243 1.075849 3.056350 2.437463 2.121237 7 H 3.378439 2.130156 3.756625 4.251532 1.075989 8 H 2.705586 2.127308 2.556049 3.756683 1.074244 9 C 2.020433 2.676784 2.392269 2.457097 3.146682 10 C 2.676759 2.879029 2.776883 3.479537 2.676776 11 H 2.392258 2.776918 3.106613 2.545628 3.448045 12 H 2.457142 3.479588 2.545679 2.631665 4.036543 13 C 3.146677 2.676793 3.448029 4.036529 2.020460 14 H 3.199483 3.573876 2.921703 4.042880 3.199496 15 H 4.036514 3.479568 4.164979 5.000095 2.457132 16 H 3.448067 2.776929 4.022997 4.165057 2.392259 6 7 8 9 10 6 H 0.000000 7 H 2.437426 0.000000 8 H 3.056373 1.801474 0.000000 9 C 3.199530 4.036531 3.448058 0.000000 10 C 3.573909 3.479563 2.776900 1.389269 0.000000 11 H 2.921767 4.165019 4.022997 1.074242 2.127305 12 H 4.042958 5.000116 4.165044 1.075994 2.130145 13 C 3.199539 2.457141 2.392268 2.412340 1.389266 14 H 4.423969 4.042907 2.921716 2.121249 1.075847 15 H 4.042946 2.631692 2.545613 3.378430 2.130143 16 H 2.921774 2.545615 3.106594 2.705613 2.127347 11 12 13 14 15 11 H 0.000000 12 H 1.801496 0.000000 13 C 2.705558 3.378430 0.000000 14 H 3.056378 2.437419 2.121241 0.000000 15 H 3.756650 4.251486 1.075993 2.437402 0.000000 16 H 2.556102 3.756701 1.074251 3.056407 1.801490 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976961 -1.206233 -0.256758 2 6 0 1.412490 -0.000089 0.277654 3 1 0 0.822771 -1.278048 -1.317448 4 1 0 1.300596 -2.125860 0.198548 5 6 0 0.977128 1.206109 -0.256757 6 1 0 1.804307 -0.000115 1.279618 7 1 0 1.300907 2.125672 0.198570 8 1 0 0.822920 1.278001 -1.317442 9 6 0 -0.977122 -1.206112 0.256769 10 6 0 -1.412474 0.000085 -0.277671 11 1 0 -0.822929 -1.277974 1.317456 12 1 0 -1.300934 -2.125666 -0.198564 13 6 0 -0.976983 1.206228 0.256771 14 1 0 -1.804246 0.000114 -1.279650 15 1 0 -1.300644 2.125820 -0.198590 16 1 0 -0.822750 1.278129 1.317458 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907067 4.0337365 2.4716685 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 231.7599916191 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: E:\3rdyearcomplab\Module3\1_5hexadiene\TS\Chair\chair_ts_guess_redo.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) = -231.619322476 A.U. after 1 cycles Convg = 0.1394D-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= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.07D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.59D-12 7.08D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 6.95D-13 2.34D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.57D-14 6.66D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-12 5.57D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.88D-08. Inverted reduced A of dimension 299 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 -- -11.15034 -1.10054 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28106 Alpha virt. eigenvalues -- 0.14414 0.20677 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88001 0.88842 0.89370 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12131 1.14694 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48853 1.61265 1.62740 1.67685 Alpha virt. eigenvalues -- 1.77720 1.95841 2.00060 2.28242 2.30809 Alpha virt. eigenvalues -- 2.75413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373142 0.438442 0.397083 0.387643 -0.112852 -0.042378 2 C 0.438442 5.303747 -0.049734 -0.044478 0.438462 0.407690 3 H 0.397083 -0.049734 0.474399 -0.024076 0.000555 0.002274 4 H 0.387643 -0.044478 -0.024076 0.471754 0.003385 -0.002378 5 C -0.112852 0.438462 0.000555 0.003385 5.373135 -0.042379 6 H -0.042378 0.407690 0.002274 -0.002378 -0.042379 0.468735 7 H 0.003386 -0.044482 -0.000042 -0.000062 0.387643 -0.002378 8 H 0.000555 -0.049728 0.001855 -0.000042 0.397083 0.002274 9 C 0.093330 -0.055808 -0.021003 -0.010552 -0.018450 0.000217 10 C -0.055811 -0.052661 -0.006388 0.001083 -0.055808 0.000010 11 H -0.021003 -0.006386 0.000959 -0.000563 0.000461 0.000398 12 H -0.010551 0.001083 -0.000563 -0.000292 0.000187 -0.000016 13 C -0.018451 -0.055806 0.000461 0.000187 0.093307 0.000217 14 H 0.000217 0.000010 0.000398 -0.000016 0.000217 0.000004 15 H 0.000187 0.001083 -0.000011 0.000000 -0.010549 -0.000016 16 H 0.000461 -0.006387 -0.000005 -0.000011 -0.021002 0.000398 7 8 9 10 11 12 1 C 0.003386 0.000555 0.093330 -0.055811 -0.021003 -0.010551 2 C -0.044482 -0.049728 -0.055808 -0.052661 -0.006386 0.001083 3 H -0.000042 0.001855 -0.021003 -0.006388 0.000959 -0.000563 4 H -0.000062 -0.000042 -0.010552 0.001083 -0.000563 -0.000292 5 C 0.387643 0.397083 -0.018450 -0.055808 0.000461 0.000187 6 H -0.002378 0.002274 0.000217 0.000010 0.000398 -0.000016 7 H 0.471760 -0.024078 0.000187 0.001083 -0.000011 0.000000 8 H -0.024078 0.474395 0.000461 -0.006388 -0.000005 -0.000011 9 C 0.000187 0.000461 5.373144 0.438438 0.397083 0.387643 10 C 0.001083 -0.006388 0.438438 5.303747 -0.049727 -0.044485 11 H -0.000011 -0.000005 0.397083 -0.049727 0.474388 -0.024075 12 H 0.000000 -0.000011 0.387643 -0.044485 -0.024075 0.471761 13 C -0.010549 -0.021003 -0.112853 0.438461 0.000555 0.003386 14 H -0.000016 0.000398 -0.042377 0.407693 0.002274 -0.002378 15 H -0.000292 -0.000563 0.003386 -0.044486 -0.000042 -0.000062 16 H -0.000563 0.000959 0.000555 -0.049721 0.001854 -0.000042 13 14 15 16 1 C -0.018451 0.000217 0.000187 0.000461 2 C -0.055806 0.000010 0.001083 -0.006387 3 H 0.000461 0.000398 -0.000011 -0.000005 4 H 0.000187 -0.000016 0.000000 -0.000011 5 C 0.093307 0.000217 -0.010549 -0.021002 6 H 0.000217 0.000004 -0.000016 0.000398 7 H -0.010549 -0.000016 -0.000292 -0.000563 8 H -0.021003 0.000398 -0.000563 0.000959 9 C -0.112853 -0.042377 0.003386 0.000555 10 C 0.438461 0.407693 -0.044486 -0.049721 11 H 0.000555 0.002274 -0.000042 0.001854 12 H 0.003386 -0.002378 -0.000062 -0.000042 13 C 5.373139 -0.042378 0.387642 0.397082 14 H -0.042378 0.468726 -0.002378 0.002274 15 H 0.387642 -0.002378 0.471765 -0.024077 16 H 0.397082 0.002274 -0.024077 0.474385 Mulliken atomic charges: 1 1 C -0.433398 2 C -0.225049 3 H 0.223837 4 H 0.218417 5 C -0.433395 6 H 0.207329 7 H 0.218415 8 H 0.223837 9 C -0.433399 10 C -0.225042 11 H 0.223841 12 H 0.218414 13 C -0.433396 14 H 0.207334 15 H 0.218414 16 H 0.223840 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 2 C -0.017720 5 C 0.008858 9 C 0.008856 10 C -0.017708 13 C 0.008858 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084211 2 C -0.212471 3 H -0.009726 4 H 0.018023 5 C 0.084219 6 H 0.027447 7 H 0.018021 8 H -0.009724 9 C 0.084210 10 C -0.212466 11 H -0.009719 12 H 0.018018 13 C 0.084197 14 H 0.027453 15 H 0.018021 16 H -0.009715 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092508 2 C -0.185024 3 H 0.000000 4 H 0.000000 5 C 0.092517 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092509 10 C -0.185012 11 H 0.000000 12 H 0.000000 13 C 0.092503 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3753 YY= -35.6419 ZZ= -36.8764 XY= 0.0007 XZ= 2.0254 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4108 YY= 3.3226 ZZ= 2.0881 XY= 0.0007 XZ= 2.0254 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0002 XXZ= -0.0001 XZZ= -0.0002 YZZ= 0.0003 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6437 YYYY= -308.2190 ZZZZ= -86.4969 XXXY= 0.0046 XXXZ= 13.2366 YYYX= 0.0015 YYYZ= -0.0010 ZZZX= 2.6543 ZZZY= -0.0002 XXYY= -111.4816 XXZZ= -73.4628 YYZZ= -68.8246 XXYZ= -0.0003 YYXZ= 4.0256 ZZXY= 0.0002 N-N= 2.317599916191D+02 E-N=-1.001860807420D+03 KE= 2.312267484826D+02 Exact polarizability: 64.161 0.001 70.940 5.802 0.000 49.764 Approx polarizability: 63.868 0.001 69.190 7.399 0.000 45.877 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9214 -0.4645 -0.1471 -0.0007 -0.0005 0.0006 Low frequencies --- 1.5111 209.5477 396.0005 ****** 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 -- -817.9214 209.5477 396.0005 Red. masses -- 9.8858 2.2190 6.7655 Frc consts -- 3.8966 0.0574 0.6251 IR Inten -- 5.8594 1.5756 0.0000 Raman Activ -- 0.0000 0.0000 16.9138 Depolar (P) -- 0.2954 0.7213 0.3839 Depolar (U) -- 0.4560 0.8381 0.5548 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 3 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 4 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 5 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 10 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 11 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 12 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 13 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 14 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 15 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 16 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.2053 422.0269 497.0780 Red. masses -- 4.3764 1.9980 1.8039 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3569 0.0000 Raman Activ -- 17.2191 0.0000 3.8806 Depolar (P) -- 0.7500 0.7082 0.5424 Depolar (U) -- 0.8571 0.8292 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 3 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 4 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 5 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 8 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 11 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 12 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 13 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.0845 574.7992 876.1862 Red. masses -- 1.5775 2.6371 1.6031 Frc consts -- 0.2592 0.5134 0.7251 IR Inten -- 1.2917 0.0000 171.8042 Raman Activ -- 0.0000 36.2106 0.0001 Depolar (P) -- 0.7194 0.7495 0.7218 Depolar (U) -- 0.8368 0.8568 0.8384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 2 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.02 3 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 4 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 5 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 6 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 8 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 9 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 10 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 11 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 12 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 13 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 14 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 15 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 16 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.6477 905.2546 909.6601 Red. masses -- 1.3913 1.1815 1.1447 Frc consts -- 0.6300 0.5705 0.5581 IR Inten -- 0.0023 30.2069 0.0000 Raman Activ -- 9.7515 0.0000 0.7404 Depolar (P) -- 0.7222 0.5462 0.7500 Depolar (U) -- 0.8387 0.7065 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 2 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 3 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 4 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 -0.21 0.11 0.26 5 6 0.01 0.04 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 6 1 0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 7 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 0.21 0.11 -0.26 8 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 9 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 10 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 11 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 12 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.25 13 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 14 1 -0.41 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 15 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.25 16 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.1633 1087.1664 1097.1303 Red. masses -- 1.2973 1.9468 1.2732 Frc consts -- 0.7939 1.3557 0.9029 IR Inten -- 3.4801 0.0000 38.4000 Raman Activ -- 0.0000 36.4165 0.0000 Depolar (P) -- 0.1928 0.1282 0.2880 Depolar (U) -- 0.3233 0.2273 0.4472 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 2 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 3 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 4 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 5 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 6 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 7 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 8 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 9 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 10 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 11 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 12 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 13 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 14 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 15 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 16 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4349 1135.3497 1137.3180 Red. masses -- 1.0524 1.7028 1.0261 Frc consts -- 0.7604 1.2933 0.7820 IR Inten -- 0.0000 4.2916 2.7757 Raman Activ -- 3.5592 0.0000 0.0000 Depolar (P) -- 0.7500 0.6524 0.7235 Depolar (U) -- 0.8571 0.7897 0.8396 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 2 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 3 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 4 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 5 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 6 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 7 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 8 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 9 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 11 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 12 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 13 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 14 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 15 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 16 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.9362 1221.9835 1247.3678 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9820 12.6077 7.7126 Depolar (P) -- 0.6646 0.0863 0.7500 Depolar (U) -- 0.7985 0.1590 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 2 6 -0.03 0.00 0.04 0.00 0.00 0.04 0.00 -0.02 0.00 3 1 -0.16 -0.01 0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 4 1 -0.40 -0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 5 6 0.03 0.06 -0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 6 1 0.20 0.00 -0.04 0.28 0.00 -0.07 0.00 0.01 0.00 7 1 -0.40 0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 8 1 -0.16 0.01 0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 9 6 -0.03 -0.06 0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 10 6 0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 0.02 0.00 11 1 0.16 -0.01 -0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 12 1 0.40 -0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 13 6 -0.03 0.06 0.02 0.03 0.03 0.04 0.07 0.01 -0.02 14 1 -0.20 0.00 0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 15 1 0.40 0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 16 1 0.16 0.01 -0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1267.1585 1367.8502 1391.5423 Red. masses -- 1.3422 1.4595 1.8720 Frc consts -- 1.2698 1.6089 2.1357 IR Inten -- 6.2030 2.9398 0.0000 Raman Activ -- 0.0000 0.0000 23.8851 Depolar (P) -- 0.4744 0.3759 0.2108 Depolar (U) -- 0.6435 0.5464 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 3 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 4 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 5 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 11 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 12 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 13 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8816 1414.4070 1575.2234 Red. masses -- 1.3654 1.9620 1.4007 Frc consts -- 1.6037 2.3126 2.0477 IR Inten -- 0.0000 1.1723 4.9093 Raman Activ -- 26.1120 0.0000 0.0000 Depolar (P) -- 0.7500 0.7170 0.3099 Depolar (U) -- 0.8571 0.8352 0.4732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 2 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 4 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 5 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 6 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 7 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 10 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 11 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 12 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 13 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 15 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9607 1677.7146 1679.4546 Red. masses -- 1.2441 1.4322 1.2231 Frc consts -- 1.8905 2.3752 2.0326 IR Inten -- 0.0000 0.1985 11.5244 Raman Activ -- 18.3132 0.0001 0.0000 Depolar (P) -- 0.7500 0.7495 0.7290 Depolar (U) -- 0.8571 0.8568 0.8433 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 2 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 3 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 4 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 5 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 7 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 8 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.33 0.05 9 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 10 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 11 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 0.07 0.33 0.05 12 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 13 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 15 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 16 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.7019 1731.9944 3299.1938 Red. masses -- 1.2185 2.5167 1.0604 Frc consts -- 2.0280 4.4481 6.8005 IR Inten -- 0.0000 0.0000 19.0255 Raman Activ -- 18.7550 3.3287 0.0018 Depolar (P) -- 0.7470 0.7500 0.3205 Depolar (U) -- 0.8552 0.8571 0.4854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 0.03 0.01 2 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 3 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.25 4 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.11 -0.32 0.17 5 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 6 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 7 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.11 0.32 0.17 8 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.26 9 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 10 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 11 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.04 0.01 -0.25 12 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.11 0.32 0.17 13 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 14 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 15 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.11 -0.32 0.17 16 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.26 34 35 36 A A A Frequencies -- 3299.6708 3303.9971 3306.0339 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7925 6.8393 6.8073 IR Inten -- 0.0006 0.0001 42.1452 Raman Activ -- 48.6587 149.2141 0.0005 Depolar (P) -- 0.7500 0.2680 0.7364 Depolar (U) -- 0.8571 0.4227 0.8482 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 3 1 0.05 0.01 0.32 0.04 0.01 0.23 -0.06 -0.02 -0.33 4 1 -0.11 0.32 -0.17 -0.10 0.29 -0.15 0.11 -0.31 0.16 5 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 6 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 7 1 0.11 0.32 0.17 -0.10 -0.30 -0.15 -0.11 -0.31 -0.16 8 1 -0.05 0.01 -0.32 0.04 -0.01 0.23 0.06 -0.02 0.34 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 11 1 0.05 -0.01 0.32 -0.04 0.01 -0.23 0.06 -0.02 0.33 12 1 -0.11 -0.32 -0.17 0.10 0.29 0.15 -0.11 -0.31 -0.16 13 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 14 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 15 1 0.11 -0.32 0.17 0.10 -0.29 0.15 0.11 -0.31 0.16 16 1 -0.05 -0.01 -0.32 -0.04 -0.01 -0.23 -0.06 -0.02 -0.33 37 38 39 A A A Frequencies -- 3316.8955 3319.4709 3372.4754 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0509 7.0352 7.4692 IR Inten -- 26.5568 0.0001 6.2528 Raman Activ -- 0.0024 319.8734 0.0013 Depolar (P) -- 0.0868 0.1417 0.6034 Depolar (U) -- 0.1597 0.2482 0.7527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 3 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 -0.06 -0.03 -0.36 4 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 5 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 6 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 8 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 0.06 -0.03 0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 11 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.36 12 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 14 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 15 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 16 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.1082 3378.4641 3382.9853 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4938 7.4888 7.4994 IR Inten -- 0.0004 0.0004 43.2947 Raman Activ -- 124.8254 93.2797 0.0017 Depolar (P) -- 0.6433 0.7499 0.7025 Depolar (U) -- 0.7829 0.8570 0.8252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.06 0.03 0.36 0.05 0.03 0.36 -0.06 -0.03 -0.36 4 1 0.10 -0.29 0.14 0.09 -0.27 0.13 -0.09 0.27 -0.13 5 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 6 1 0.06 0.00 0.16 0.00 0.00 -0.01 -0.06 0.00 -0.16 7 1 0.09 0.27 0.13 -0.10 -0.29 -0.14 -0.09 -0.27 -0.13 8 1 0.06 -0.03 0.33 -0.06 0.03 -0.39 -0.06 0.03 -0.36 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 1 -0.06 0.03 -0.34 0.06 -0.03 0.38 -0.06 0.03 -0.36 12 1 -0.09 -0.28 -0.13 0.10 0.29 0.14 -0.09 -0.27 -0.13 13 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.10 0.29 -0.14 -0.09 0.27 -0.13 -0.09 0.27 -0.13 16 1 -0.06 -0.03 -0.36 -0.05 -0.03 -0.36 -0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12928 447.41178 730.17122 X 0.99990 0.00004 0.01382 Y -0.00004 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19359 0.11862 Rotational constants (GHZ): 4.59071 4.03374 2.47167 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.3 (Joules/Mol) 95.77205 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.49 569.76 603.14 607.20 715.18 (Kelvin) 759.79 827.01 1260.64 1261.30 1302.46 1308.80 1466.35 1564.19 1578.52 1593.35 1633.51 1636.34 1676.08 1758.16 1794.68 1823.16 1968.03 2002.12 2031.38 2035.01 2266.39 2310.62 2413.85 2416.36 2418.15 2491.95 4746.80 4747.48 4753.71 4756.64 4772.27 4775.97 4852.23 4860.34 4860.85 4867.36 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813666D-57 -57.089554 -131.453555 Total V=0 0.129349D+14 13.111764 30.190952 Vib (Bot) 0.217005D-69 -69.663531 -160.406208 Vib (Bot) 1 0.948005D+00 -0.023189 -0.053395 Vib (Bot) 2 0.451405D+00 -0.345434 -0.795390 Vib (Bot) 3 0.419117D+00 -0.377665 -0.869606 Vib (Bot) 4 0.415417D+00 -0.381516 -0.878473 Vib (Bot) 5 0.331495D+00 -0.479523 -1.104142 Vib (Bot) 6 0.303387D+00 -0.518003 -1.192745 Vib (Bot) 7 0.266485D+00 -0.574328 -1.322439 Vib (V=0) 0.344974D+01 0.537786 1.238299 Vib (V=0) 1 0.157178D+01 0.196392 0.452209 Vib (V=0) 2 0.117362D+01 0.069528 0.160095 Vib (V=0) 3 0.115243D+01 0.061613 0.141869 Vib (V=0) 4 0.115005D+01 0.060718 0.139810 Vib (V=0) 5 0.109991D+01 0.041356 0.095226 Vib (V=0) 6 0.108485D+01 0.035368 0.081437 Vib (V=0) 7 0.106658D+01 0.027994 0.064458 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128286D+06 5.108180 11.762020 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001638 -0.000010370 -0.000004542 2 6 -0.000001671 0.000010040 -0.000005665 3 1 -0.000003198 -0.000000600 -0.000001843 4 1 0.000002158 0.000001469 0.000004073 5 6 0.000002878 -0.000006662 0.000004228 6 1 0.000000141 0.000001640 -0.000000028 7 1 0.000001761 0.000002140 0.000001072 8 1 -0.000003088 0.000001697 -0.000000956 9 6 -0.000000804 -0.000003961 0.000004423 10 6 0.000004751 0.000012615 0.000002846 11 1 0.000000350 -0.000001471 -0.000000891 12 1 -0.000001534 0.000003364 0.000001792 13 6 0.000003998 -0.000000439 -0.000000677 14 1 -0.000000240 -0.000001981 -0.000002108 15 1 0.000001169 0.000002439 -0.000000843 16 1 -0.000005034 -0.000009920 -0.000000881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012615 RMS 0.000004089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005840 RMS 0.000000967 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 --- -0.02847 0.00161 0.00518 0.00601 0.00631 Eigenvalues --- 0.00744 0.00801 0.00863 0.01185 0.01344 Eigenvalues --- 0.01487 0.01586 0.01613 0.01668 0.01711 Eigenvalues --- 0.01975 0.02082 0.02164 0.02256 0.02487 Eigenvalues --- 0.03050 0.03434 0.03753 0.04723 0.06306 Eigenvalues --- 0.06447 0.06745 0.08307 0.19232 0.23041 Eigenvalues --- 0.23556 0.25036 0.25702 0.26127 0.27304 Eigenvalues --- 0.27595 0.29512 0.29909 0.31984 0.32356 Eigenvalues --- 0.33125 0.38984 Eigenvectors required to have negative eigenvalues: R4 R21 R7 R17 R25 1 -0.31030 0.30091 -0.20561 -0.20163 0.19968 R23 R27 R15 R6 D91 1 0.19489 0.12687 -0.12290 -0.12250 0.12152 Angle between quadratic step and forces= 61.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62533 0.00000 0.00000 0.00000 0.00000 2.62534 R2 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R3 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R4 3.81806 0.00000 0.00000 0.00000 0.00000 3.81806 R5 5.05834 0.00000 0.00000 0.00000 0.00000 5.05834 R6 4.52071 0.00000 0.00000 -0.00001 -0.00001 4.52070 R7 4.64333 0.00000 0.00000 -0.00002 -0.00002 4.64331 R8 2.62532 0.00000 0.00000 0.00001 0.00001 2.62534 R9 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R10 5.05839 0.00000 0.00000 -0.00004 -0.00004 5.05834 R11 5.44058 0.00000 0.00000 -0.00003 -0.00003 5.44054 R12 5.24761 0.00000 0.00000 -0.00008 -0.00008 5.24753 R13 5.05840 0.00000 0.00000 -0.00006 -0.00006 5.05834 R14 5.24763 0.00000 0.00000 -0.00010 -0.00010 5.24753 R15 4.52073 0.00000 0.00000 -0.00003 -0.00003 4.52070 R16 5.24755 0.00000 0.00000 -0.00002 -0.00002 5.24753 R17 4.64324 0.00000 0.00000 0.00007 0.00007 4.64331 R18 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R19 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R20 5.05837 0.00000 0.00000 -0.00003 -0.00003 5.05834 R21 3.81812 0.00000 0.00000 -0.00005 -0.00005 3.81806 R22 6.04617 0.00000 0.00000 0.00003 0.00003 6.04620 R23 4.64331 0.00000 0.00000 0.00000 0.00000 4.64331 R24 4.52071 0.00000 0.00000 -0.00001 -0.00001 4.52070 R25 4.64332 0.00000 0.00000 -0.00002 -0.00002 4.64331 R26 5.24758 0.00000 0.00000 -0.00005 -0.00005 5.24753 R27 4.52073 0.00000 0.00000 -0.00003 -0.00003 4.52070 R28 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R29 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R30 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R31 2.62533 0.00000 0.00000 0.00000 0.00000 2.62534 R32 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R33 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R34 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 2.07471 0.00000 0.00000 0.00003 0.00003 2.07474 A2 2.07711 0.00000 0.00000 -0.00003 -0.00003 2.07707 A3 2.22230 0.00000 0.00000 -0.00002 -0.00002 2.22228 A4 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A5 2.14093 0.00000 0.00000 -0.00002 -0.00002 2.14092 A6 1.43569 0.00000 0.00000 -0.00001 -0.00001 1.43568 A7 2.28759 0.00000 0.00000 0.00004 0.00004 2.28763 A8 1.49294 0.00000 0.00000 0.00004 0.00004 1.49297 A9 1.51978 0.00000 0.00000 0.00003 0.00003 1.51981 A10 0.85930 0.00000 0.00000 0.00000 0.00000 0.85930 A11 0.85168 0.00000 0.00000 0.00001 0.00001 0.85169 A12 0.76078 0.00000 0.00000 0.00000 0.00000 0.76077 A13 2.10316 0.00000 0.00000 -0.00002 -0.00002 2.10314 A14 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A15 1.67942 0.00000 0.00000 0.00002 0.00002 1.67943 A16 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A17 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A18 1.67943 0.00000 0.00000 0.00000 0.00000 1.67943 A19 1.86640 0.00000 0.00000 0.00001 0.00001 1.86640 A20 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A21 2.13767 0.00000 0.00000 0.00000 0.00000 2.13767 A22 1.51520 0.00000 0.00000 0.00000 0.00000 1.51520 A23 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A24 1.51520 0.00000 0.00000 0.00000 0.00000 1.51520 A25 0.93488 0.00000 0.00000 0.00001 0.00001 0.93489 A26 1.03762 0.00000 0.00000 -0.00001 -0.00001 1.03761 A27 0.77040 0.00000 0.00000 0.00000 0.00000 0.77041 A28 0.77042 0.00000 0.00000 -0.00001 -0.00001 0.77041 A29 1.03760 0.00000 0.00000 0.00001 0.00001 1.03761 A30 0.95653 0.00000 0.00000 -0.00002 -0.00002 0.95651 A31 2.07708 0.00000 0.00000 0.00000 0.00000 2.07707 A32 2.07477 0.00000 0.00000 -0.00002 -0.00002 2.07474 A33 1.63899 0.00000 0.00000 0.00000 0.00000 1.63899 A34 2.22229 0.00000 0.00000 -0.00001 -0.00001 2.22228 A35 1.98650 0.00000 0.00000 0.00002 0.00002 1.98651 A36 2.28761 0.00000 0.00000 0.00002 0.00002 2.28763 A37 2.37318 0.00000 0.00000 0.00001 0.00001 2.37318 A38 1.51982 0.00000 0.00000 -0.00001 -0.00001 1.51981 A39 1.49292 0.00000 0.00000 0.00005 0.00005 1.49297 A40 1.14260 0.00000 0.00000 -0.00001 -0.00001 1.14259 A41 1.43564 0.00000 0.00000 0.00005 0.00005 1.43568 A42 2.14090 0.00000 0.00000 0.00002 0.00002 2.14092 A43 0.85167 0.00000 0.00000 0.00001 0.00001 0.85169 A44 0.85932 0.00000 0.00000 -0.00002 -0.00002 0.85930 A45 0.70827 0.00000 0.00000 0.00000 0.00000 0.70827 A46 0.85369 0.00000 0.00000 0.00002 0.00002 0.85371 A47 1.12373 0.00000 0.00000 -0.00002 -0.00002 1.12371 A48 0.76077 0.00000 0.00000 0.00000 0.00000 0.76077 A49 0.85928 0.00000 0.00000 0.00002 0.00002 0.85930 A50 0.85169 0.00000 0.00000 -0.00001 -0.00001 0.85169 A51 2.28763 0.00000 0.00000 0.00000 0.00000 2.28763 A52 0.76078 0.00000 0.00000 0.00000 0.00000 0.76077 A53 2.14092 0.00000 0.00000 0.00000 0.00000 2.14092 A54 1.49297 0.00000 0.00000 0.00000 0.00000 1.49297 A55 2.22229 0.00000 0.00000 -0.00001 -0.00001 2.22228 A56 1.43568 0.00000 0.00000 0.00000 0.00000 1.43568 A57 1.51982 0.00000 0.00000 -0.00001 -0.00001 1.51981 A58 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07474 A59 2.07704 0.00000 0.00000 0.00004 0.00004 2.07707 A60 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A61 0.93489 0.00000 0.00000 0.00000 0.00000 0.93489 A62 1.03762 0.00000 0.00000 -0.00001 -0.00001 1.03761 A63 1.67944 0.00000 0.00000 -0.00001 -0.00001 1.67943 A64 1.90959 0.00000 0.00000 0.00003 0.00003 1.90962 A65 0.77040 0.00000 0.00000 0.00001 0.00001 0.77041 A66 0.77041 0.00000 0.00000 0.00000 0.00000 0.77041 A67 2.13762 0.00000 0.00000 0.00005 0.00005 2.13767 A68 1.03760 0.00000 0.00000 0.00001 0.00001 1.03761 A69 0.95652 0.00000 0.00000 -0.00001 -0.00001 0.95651 A70 1.86641 0.00000 0.00000 0.00000 0.00000 1.86640 A71 1.51517 0.00000 0.00000 0.00003 0.00003 1.51520 A72 1.67943 0.00000 0.00000 0.00000 0.00000 1.67943 A73 1.86642 0.00000 0.00000 -0.00001 -0.00001 1.86640 A74 1.51517 0.00000 0.00000 0.00003 0.00003 1.51520 A75 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314 A76 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A77 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A78 0.85167 0.00000 0.00000 0.00001 0.00001 0.85169 A79 0.85930 0.00000 0.00000 0.00000 0.00000 0.85930 A80 2.28759 0.00000 0.00000 0.00004 0.00004 2.28763 A81 0.76076 0.00000 0.00000 0.00001 0.00001 0.76077 A82 2.22227 0.00000 0.00000 0.00001 0.00001 2.22228 A83 1.51981 0.00000 0.00000 0.00000 0.00000 1.51981 A84 1.43563 0.00000 0.00000 0.00006 0.00006 1.43568 A85 1.49291 0.00000 0.00000 0.00006 0.00006 1.49297 A86 2.14088 0.00000 0.00000 0.00004 0.00004 2.14092 A87 2.07704 0.00000 0.00000 0.00003 0.00003 2.07707 A88 2.07482 0.00000 0.00000 -0.00007 -0.00007 2.07474 A89 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 D1 0.62509 0.00000 0.00000 -0.00006 -0.00006 0.62503 D2 -2.87101 0.00000 0.00000 -0.00002 -0.00002 -2.87103 D3 1.38823 0.00000 0.00000 -0.00004 -0.00004 1.38819 D4 1.74390 0.00000 0.00000 -0.00003 -0.00003 1.74388 D5 -3.10262 0.00000 0.00000 -0.00006 -0.00006 -3.10268 D6 -0.31554 0.00000 0.00000 -0.00002 -0.00002 -0.31556 D7 -2.33948 0.00000 0.00000 -0.00004 -0.00004 -2.33952 D8 -1.98381 0.00000 0.00000 -0.00003 -0.00003 -1.98384 D9 -1.17475 0.00000 0.00000 -0.00007 -0.00007 -1.17482 D10 1.61233 0.00000 0.00000 -0.00003 -0.00003 1.61230 D11 -0.41161 0.00000 0.00000 -0.00005 -0.00005 -0.41166 D12 -0.05594 0.00000 0.00000 -0.00003 -0.00003 -0.05597 D13 2.54991 0.00000 0.00000 -0.00002 -0.00002 2.54989 D14 3.00880 0.00000 0.00000 -0.00001 -0.00001 3.00879 D15 2.15557 0.00000 0.00000 -0.00001 -0.00001 2.15555 D16 -1.98366 0.00000 0.00000 0.00000 0.00000 -1.98366 D17 2.07098 0.00000 0.00000 -0.00001 -0.00001 2.07097 D18 2.52986 0.00000 0.00000 0.00000 0.00000 2.52987 D19 1.67664 0.00000 0.00000 -0.00001 -0.00001 1.67663 D20 -2.46259 0.00000 0.00000 0.00001 0.00001 -2.46258 D21 3.09932 0.00000 0.00000 -0.00002 -0.00002 3.09930 D22 -2.72498 0.00000 0.00000 -0.00001 -0.00001 -2.72499 D23 2.70498 0.00000 0.00000 -0.00001 -0.00001 2.70496 D24 -1.43425 0.00000 0.00000 0.00001 0.00001 -1.43425 D25 3.10262 0.00000 0.00000 0.00006 0.00006 3.10268 D26 -0.62508 0.00000 0.00000 0.00005 0.00005 -0.62503 D27 0.49276 0.00000 0.00000 0.00005 0.00005 0.49280 D28 1.17473 0.00000 0.00000 0.00009 0.00009 1.17482 D29 0.31554 0.00000 0.00000 0.00002 0.00002 0.31556 D30 2.87102 0.00000 0.00000 0.00001 0.00001 2.87103 D31 -2.29432 0.00000 0.00000 0.00001 0.00001 -2.29431 D32 -1.61235 0.00000 0.00000 0.00005 0.00005 -1.61230 D33 2.33949 0.00000 0.00000 0.00003 0.00003 2.33952 D34 -1.38821 0.00000 0.00000 0.00002 0.00002 -1.38819 D35 -0.27038 0.00000 0.00000 0.00002 0.00002 -0.27036 D36 0.41160 0.00000 0.00000 0.00006 0.00006 0.41166 D37 1.98381 0.00000 0.00000 0.00003 0.00003 1.98384 D38 -1.74389 0.00000 0.00000 0.00002 0.00002 -1.74388 D39 -0.62606 0.00000 0.00000 0.00002 0.00002 -0.62604 D40 0.05592 0.00000 0.00000 0.00006 0.00006 0.05597 D41 1.67665 0.00000 0.00000 -0.00002 -0.00002 1.67663 D42 2.70500 0.00000 0.00000 -0.00003 -0.00003 2.70496 D43 2.15552 0.00000 0.00000 0.00003 0.00003 2.15555 D44 -2.46258 0.00000 0.00000 0.00000 0.00000 -2.46258 D45 -1.43423 0.00000 0.00000 -0.00001 -0.00001 -1.43425 D46 -1.98371 0.00000 0.00000 0.00005 0.00005 -1.98366 D47 2.07098 0.00000 0.00000 -0.00001 -0.00001 2.07097 D48 3.09932 0.00000 0.00000 -0.00002 -0.00002 3.09930 D49 2.54985 0.00000 0.00000 0.00005 0.00005 2.54989 D50 2.52986 0.00000 0.00000 0.00001 0.00001 2.52987 D51 -2.72498 0.00000 0.00000 0.00000 0.00000 -2.72499 D52 3.00873 0.00000 0.00000 0.00006 0.00006 3.00879 D53 -2.41965 0.00000 0.00000 0.00000 0.00000 -2.41965 D54 2.41962 0.00000 0.00000 0.00003 0.00003 2.41965 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 -1.69770 0.00000 0.00000 0.00000 0.00000 -1.69770 D57 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D58 -2.41965 0.00000 0.00000 0.00000 0.00000 -2.41965 D59 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D60 1.69765 0.00000 0.00000 0.00005 0.00005 1.69770 D61 2.41962 0.00000 0.00000 0.00003 0.00003 2.41965 D62 0.90283 0.00000 0.00000 -0.00001 -0.00001 0.90281 D63 -2.70501 0.00000 0.00000 0.00005 0.00005 -2.70496 D64 -1.67668 0.00000 0.00000 0.00005 0.00005 -1.67663 D65 -2.15551 0.00000 0.00000 -0.00005 -0.00005 -2.15555 D66 1.43423 0.00000 0.00000 0.00002 0.00002 1.43425 D67 2.46256 0.00000 0.00000 0.00003 0.00003 2.46258 D68 1.98373 0.00000 0.00000 -0.00007 -0.00007 1.98366 D69 -3.09933 0.00000 0.00000 0.00003 0.00003 -3.09930 D70 -2.07100 0.00000 0.00000 0.00003 0.00003 -2.07097 D71 -2.54983 0.00000 0.00000 -0.00007 -0.00007 -2.54989 D72 2.72496 0.00000 0.00000 0.00002 0.00002 2.72499 D73 -2.52989 0.00000 0.00000 0.00003 0.00003 -2.52987 D74 -3.00872 0.00000 0.00000 -0.00007 -0.00007 -3.00879 D75 2.02941 0.00000 0.00000 -0.00001 -0.00001 2.02941 D76 -2.54987 0.00000 0.00000 -0.00003 -0.00003 -2.54989 D77 -3.00876 0.00000 0.00000 -0.00002 -0.00002 -3.00879 D78 -2.15553 0.00000 0.00000 -0.00003 -0.00003 -2.15555 D79 -3.09933 0.00000 0.00000 0.00003 0.00003 -3.09930 D80 2.72495 0.00000 0.00000 0.00003 0.00003 2.72499 D81 -2.70499 0.00000 0.00000 0.00003 0.00003 -2.70496 D82 -2.07100 0.00000 0.00000 0.00003 0.00003 -2.07097 D83 -2.52990 0.00000 0.00000 0.00003 0.00003 -2.52987 D84 -1.67666 0.00000 0.00000 0.00003 0.00003 -1.67663 D85 2.02933 0.00000 0.00000 0.00007 0.00007 2.02941 D86 0.90285 0.00000 0.00000 -0.00004 -0.00004 0.90281 D87 -0.41166 0.00000 0.00000 0.00001 0.00001 -0.41166 D88 -0.05599 0.00000 0.00000 0.00002 0.00002 -0.05597 D89 -1.17483 0.00000 0.00000 0.00002 0.00002 -1.17482 D90 1.61226 0.00000 0.00000 0.00005 0.00005 1.61230 D91 1.38820 0.00000 0.00000 -0.00001 -0.00001 1.38819 D92 1.74388 0.00000 0.00000 0.00000 0.00000 1.74388 D93 0.62503 0.00000 0.00000 0.00000 0.00000 0.62503 D94 -2.87106 0.00000 0.00000 0.00003 0.00003 -2.87103 D95 -2.33952 0.00000 0.00000 -0.00001 -0.00001 -2.33952 D96 -1.98384 0.00000 0.00000 0.00000 0.00000 -1.98384 D97 -3.10269 0.00000 0.00000 0.00000 0.00000 -3.10268 D98 -0.31560 0.00000 0.00000 0.00003 0.00003 -0.31556 D99 0.41164 0.00000 0.00000 0.00001 0.00001 0.41166 D100 2.33947 0.00000 0.00000 0.00006 0.00006 2.33952 D101 -1.38818 0.00000 0.00000 -0.00001 -0.00001 -1.38819 D102 0.05596 0.00000 0.00000 0.00002 0.00002 0.05597 D103 1.98378 0.00000 0.00000 0.00006 0.00006 1.98384 D104 -1.74387 0.00000 0.00000 -0.00001 -0.00001 -1.74388 D105 1.17481 0.00000 0.00000 0.00001 0.00001 1.17482 D106 3.10263 0.00000 0.00000 0.00005 0.00005 3.10268 D107 -0.62502 0.00000 0.00000 -0.00001 -0.00001 -0.62503 D108 -1.61228 0.00000 0.00000 -0.00002 -0.00002 -1.61230 D109 0.31554 0.00000 0.00000 0.00003 0.00003 0.31556 D110 2.87108 0.00000 0.00000 -0.00004 -0.00004 2.87103 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000119 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-1.642035D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.076 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0204 -DE/DX = 0.0 ! ! R5 R(1,10) 2.6768 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3923 -DE/DX = 0.0 ! ! R7 R(1,12) 2.4571 -DE/DX = 0.0 ! ! R8 R(2,5) 1.3893 -DE/DX = 0.0 ! ! R9 R(2,6) 1.0758 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6768 -DE/DX = 0.0 ! ! R11 R(2,10) 2.879 -DE/DX = 0.0 ! ! R12 R(2,11) 2.7769 -DE/DX = 0.0 ! ! R13 R(2,13) 2.6768 -DE/DX = 0.0 ! ! R14 R(2,16) 2.7769 -DE/DX = 0.0 ! ! R15 R(3,9) 2.3923 -DE/DX = 0.0 ! ! R16 R(3,10) 2.7769 -DE/DX = 0.0 ! ! R17 R(4,9) 2.4571 -DE/DX = 0.0 ! ! R18 R(5,7) 1.076 -DE/DX = 0.0 ! ! R19 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R20 R(5,10) 2.6768 -DE/DX = 0.0 ! ! R21 R(5,13) 2.0205 -DE/DX = 0.0 ! ! R22 R(5,14) 3.1995 -DE/DX = 0.0 ! ! R23 R(5,15) 2.4571 -DE/DX = 0.0 ! ! R24 R(5,16) 2.3923 -DE/DX = 0.0 ! ! R25 R(7,13) 2.4571 -DE/DX = 0.0 ! ! R26 R(8,10) 2.7769 -DE/DX = 0.0 ! ! R27 R(8,13) 2.3923 -DE/DX = 0.0 ! ! R28 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R29 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R30 R(9,12) 1.076 -DE/DX = 0.0 ! ! R31 R(10,13) 1.3893 -DE/DX = 0.0 ! ! R32 R(10,14) 1.0758 -DE/DX = 0.0 ! ! R33 R(13,15) 1.076 -DE/DX = 0.0 ! ! R34 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.8721 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0095 -DE/DX = 0.0 ! ! A3 A(2,1,12) 127.3283 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8189 -DE/DX = 0.0 ! ! A5 A(3,1,11) 122.6664 -DE/DX = 0.0 ! ! A6 A(3,1,12) 82.2591 -DE/DX = 0.0 ! ! A7 A(4,1,10) 131.0694 -DE/DX = 0.0 ! ! A8 A(4,1,11) 85.5389 -DE/DX = 0.0 ! ! A9 A(4,1,12) 87.0769 -DE/DX = 0.0 ! ! A10 A(10,1,11) 49.2345 -DE/DX = 0.0 ! ! A11 A(10,1,12) 48.7975 -DE/DX = 0.0 ! ! A12 A(11,1,12) 43.5892 -DE/DX = 0.0 ! ! A13 A(1,2,5) 120.5021 -DE/DX = 0.0 ! ! A14 A(1,2,6) 118.1906 -DE/DX = 0.0 ! ! A15 A(1,2,13) 96.2236 -DE/DX = 0.0 ! ! A16 A(1,2,16) 106.937 -DE/DX = 0.0 ! ! A17 A(5,2,6) 118.1905 -DE/DX = 0.0 ! ! A18 A(5,2,9) 96.2243 -DE/DX = 0.0 ! ! A19 A(5,2,11) 106.9366 -DE/DX = 0.0 ! ! A20 A(6,2,9) 109.4131 -DE/DX = 0.0 ! ! A21 A(6,2,10) 122.4792 -DE/DX = 0.0 ! ! A22 A(6,2,11) 86.8147 -DE/DX = 0.0 ! ! A23 A(6,2,13) 109.4131 -DE/DX = 0.0 ! ! A24 A(6,2,16) 86.8146 -DE/DX = 0.0 ! ! A25 A(9,2,13) 53.5648 -DE/DX = 0.0 ! ! A26 A(9,2,16) 59.4514 -DE/DX = 0.0 ! ! A27 A(10,2,11) 44.1409 -DE/DX = 0.0 ! ! A28 A(10,2,16) 44.1417 -DE/DX = 0.0 ! ! A29 A(11,2,13) 59.4501 -DE/DX = 0.0 ! ! A30 A(11,2,16) 54.8052 -DE/DX = 0.0 ! ! A31 A(2,5,7) 119.0076 -DE/DX = 0.0 ! ! A32 A(2,5,8) 118.8755 -DE/DX = 0.0 ! ! A33 A(2,5,14) 93.9072 -DE/DX = 0.0 ! ! A34 A(2,5,15) 127.3279 -DE/DX = 0.0 ! ! A35 A(7,5,8) 113.8179 -DE/DX = 0.0 ! ! A36 A(7,5,10) 131.0704 -DE/DX = 0.0 ! ! A37 A(7,5,14) 135.973 -DE/DX = 0.0 ! ! A38 A(7,5,15) 87.0791 -DE/DX = 0.0 ! ! A39 A(7,5,16) 85.5382 -DE/DX = 0.0 ! ! A40 A(8,5,14) 65.4659 -DE/DX = 0.0 ! ! A41 A(8,5,15) 82.256 -DE/DX = 0.0 ! ! A42 A(8,5,16) 122.6646 -DE/DX = 0.0 ! ! A43 A(10,5,15) 48.7973 -DE/DX = 0.0 ! ! A44 A(10,5,16) 49.2354 -DE/DX = 0.0 ! ! A45 A(13,5,14) 40.5808 -DE/DX = 0.0 ! ! A46 A(14,5,15) 48.913 -DE/DX = 0.0 ! ! A47 A(14,5,16) 64.3848 -DE/DX = 0.0 ! ! A48 A(15,5,16) 43.5892 -DE/DX = 0.0 ! ! A49 A(2,9,3) 49.2334 -DE/DX = 0.0 ! ! A50 A(2,9,4) 48.7985 -DE/DX = 0.0 ! ! A51 A(2,9,12) 131.0716 -DE/DX = 0.0 ! ! A52 A(3,9,4) 43.5893 -DE/DX = 0.0 ! ! A53 A(3,9,11) 122.6656 -DE/DX = 0.0 ! ! A54 A(3,9,12) 85.5411 -DE/DX = 0.0 ! ! A55 A(4,9,10) 127.3276 -DE/DX = 0.0 ! ! A56 A(4,9,11) 82.2586 -DE/DX = 0.0 ! ! A57 A(4,9,12) 87.0792 -DE/DX = 0.0 ! ! A58 A(10,9,11) 118.8748 -DE/DX = 0.0 ! ! A59 A(10,9,12) 119.0056 -DE/DX = 0.0 ! ! A60 A(11,9,12) 113.8198 -DE/DX = 0.0 ! ! A61 A(1,10,5) 53.5653 -DE/DX = 0.0 ! ! A62 A(1,10,8) 59.4514 -DE/DX = 0.0 ! ! A63 A(1,10,13) 96.2251 -DE/DX = 0.0 ! ! A64 A(1,10,14) 109.4117 -DE/DX = 0.0 ! ! A65 A(2,10,3) 44.1404 -DE/DX = 0.0 ! ! A66 A(2,10,8) 44.141 -DE/DX = 0.0 ! ! A67 A(2,10,14) 122.4767 -DE/DX = 0.0 ! ! A68 A(3,10,5) 59.4502 -DE/DX = 0.0 ! ! A69 A(3,10,8) 54.8046 -DE/DX = 0.0 ! ! A70 A(3,10,13) 106.9373 -DE/DX = 0.0 ! ! A71 A(3,10,14) 86.813 -DE/DX = 0.0 ! ! A72 A(5,10,9) 96.2245 -DE/DX = 0.0 ! ! A73 A(8,10,9) 106.9379 -DE/DX = 0.0 ! ! A74 A(8,10,14) 86.8128 -DE/DX = 0.0 ! ! A75 A(9,10,13) 120.5015 -DE/DX = 0.0 ! ! A76 A(9,10,14) 118.1912 -DE/DX = 0.0 ! ! A77 A(13,10,14) 118.1907 -DE/DX = 0.0 ! ! A78 A(2,13,7) 48.7974 -DE/DX = 0.0 ! ! A79 A(2,13,8) 49.2341 -DE/DX = 0.0 ! ! A80 A(2,13,15) 131.0691 -DE/DX = 0.0 ! ! A81 A(7,13,8) 43.5886 -DE/DX = 0.0 ! ! A82 A(7,13,10) 127.3266 -DE/DX = 0.0 ! ! A83 A(7,13,15) 87.0785 -DE/DX = 0.0 ! ! A84 A(7,13,16) 82.2555 -DE/DX = 0.0 ! ! A85 A(8,13,15) 85.5375 -DE/DX = 0.0 ! ! A86 A(8,13,16) 122.6635 -DE/DX = 0.0 ! ! A87 A(10,13,15) 119.0057 -DE/DX = 0.0 ! ! A88 A(10,13,16) 118.8783 -DE/DX = 0.0 ! ! A89 A(15,13,16) 113.8186 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 35.8152 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -164.4969 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) 79.5398 -DE/DX = 0.0 ! ! D4 D(3,1,2,16) 99.9183 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) -177.7672 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) -18.0793 -DE/DX = 0.0 ! ! D7 D(4,1,2,13) -134.0425 -DE/DX = 0.0 ! ! D8 D(4,1,2,16) -113.6641 -DE/DX = 0.0 ! ! D9 D(12,1,2,5) -67.3082 -DE/DX = 0.0 ! ! D10 D(12,1,2,6) 92.3797 -DE/DX = 0.0 ! ! D11 D(12,1,2,13) -23.5835 -DE/DX = 0.0 ! ! D12 D(12,1,2,16) -3.2051 -DE/DX = 0.0 ! ! D13 D(4,1,10,5) 146.0992 -DE/DX = 0.0 ! ! D14 D(4,1,10,8) 172.3913 -DE/DX = 0.0 ! ! D15 D(4,1,10,13) 123.505 -DE/DX = 0.0 ! ! D16 D(4,1,10,14) -113.6555 -DE/DX = 0.0 ! ! D17 D(11,1,10,5) 118.6584 -DE/DX = 0.0 ! ! D18 D(11,1,10,8) 144.9505 -DE/DX = 0.0 ! ! D19 D(11,1,10,13) 96.0642 -DE/DX = 0.0 ! ! D20 D(11,1,10,14) -141.0963 -DE/DX = 0.0 ! ! D21 D(12,1,10,5) 177.5779 -DE/DX = 0.0 ! ! D22 D(12,1,10,8) -156.1299 -DE/DX = 0.0 ! ! D23 D(12,1,10,13) 154.9838 -DE/DX = 0.0 ! ! D24 D(12,1,10,14) -82.1767 -DE/DX = 0.0 ! ! D25 D(1,2,5,7) 177.7671 -DE/DX = 0.0 ! ! D26 D(1,2,5,8) -35.8145 -DE/DX = 0.0 ! ! D27 D(1,2,5,14) 28.2328 -DE/DX = 0.0 ! ! D28 D(1,2,5,15) 67.3071 -DE/DX = 0.0 ! ! D29 D(6,2,5,7) 18.0792 -DE/DX = 0.0 ! ! D30 D(6,2,5,8) 164.4976 -DE/DX = 0.0 ! ! D31 D(6,2,5,14) -131.4551 -DE/DX = 0.0 ! ! D32 D(6,2,5,15) -92.3809 -DE/DX = 0.0 ! ! D33 D(9,2,5,7) 134.0429 -DE/DX = 0.0 ! ! D34 D(9,2,5,8) -79.5387 -DE/DX = 0.0 ! ! D35 D(9,2,5,14) -15.4914 -DE/DX = 0.0 ! ! D36 D(9,2,5,15) 23.5828 -DE/DX = 0.0 ! ! D37 D(11,2,5,7) 113.6638 -DE/DX = 0.0 ! ! D38 D(11,2,5,8) -99.9178 -DE/DX = 0.0 ! ! D39 D(11,2,5,14) -35.8705 -DE/DX = 0.0 ! ! D40 D(11,2,5,15) 3.2038 -DE/DX = 0.0 ! ! D41 D(5,2,9,3) 96.0651 -DE/DX = 0.0 ! ! D42 D(5,2,9,4) 154.9849 -DE/DX = 0.0 ! ! D43 D(5,2,9,12) 123.5023 -DE/DX = 0.0 ! ! D44 D(6,2,9,3) -141.0954 -DE/DX = 0.0 ! ! D45 D(6,2,9,4) -82.1756 -DE/DX = 0.0 ! ! D46 D(6,2,9,12) -113.6582 -DE/DX = 0.0 ! ! D47 D(13,2,9,3) 118.6582 -DE/DX = 0.0 ! ! D48 D(13,2,9,4) 177.578 -DE/DX = 0.0 ! ! D49 D(13,2,9,12) 146.0954 -DE/DX = 0.0 ! ! D50 D(16,2,9,3) 144.9502 -DE/DX = 0.0 ! ! D51 D(16,2,9,4) -156.13 -DE/DX = 0.0 ! ! D52 D(16,2,9,12) 172.3874 -DE/DX = 0.0 ! ! D53 D(6,2,10,3) -138.6355 -DE/DX = 0.0 ! ! D54 D(6,2,10,8) 138.6341 -DE/DX = 0.0 ! ! D55 D(6,2,10,14) 179.9997 -DE/DX = 0.0 ! ! D56 D(11,2,10,3) -97.271 -DE/DX = 0.0 ! ! D57 D(11,2,10,8) -180.0014 -DE/DX = 0.0 ! ! D58 D(11,2,10,14) -138.6358 -DE/DX = 0.0 ! ! D59 D(16,2,10,3) -180.0014 -DE/DX = 0.0 ! ! D60 D(16,2,10,8) 97.2682 -DE/DX = 0.0 ! ! D61 D(16,2,10,14) 138.6338 -DE/DX = 0.0 ! ! D62 D(9,2,11,1) 51.7281 -DE/DX = 0.0 ! ! D63 D(1,2,13,7) -154.9857 -DE/DX = 0.0 ! ! D64 D(1,2,13,8) -96.0667 -DE/DX = 0.0 ! ! D65 D(1,2,13,15) -123.5014 -DE/DX = 0.0 ! ! D66 D(6,2,13,7) 82.1751 -DE/DX = 0.0 ! ! D67 D(6,2,13,8) 141.094 -DE/DX = 0.0 ! ! D68 D(6,2,13,15) 113.6594 -DE/DX = 0.0 ! ! D69 D(9,2,13,7) -177.5786 -DE/DX = 0.0 ! ! D70 D(9,2,13,8) -118.6597 -DE/DX = 0.0 ! ! D71 D(9,2,13,15) -146.0943 -DE/DX = 0.0 ! ! D72 D(11,2,13,7) 156.129 -DE/DX = 0.0 ! ! D73 D(11,2,13,8) -144.9521 -DE/DX = 0.0 ! ! D74 D(11,2,13,15) -172.3867 -DE/DX = 0.0 ! ! D75 D(1,3,9,10) 116.2769 -DE/DX = 0.0 ! ! D76 D(7,5,10,1) -146.0967 -DE/DX = 0.0 ! ! D77 D(7,5,10,3) -172.3895 -DE/DX = 0.0 ! ! D78 D(7,5,10,9) -123.5027 -DE/DX = 0.0 ! ! D79 D(15,5,10,1) -177.5788 -DE/DX = 0.0 ! ! D80 D(15,5,10,3) 156.1284 -DE/DX = 0.0 ! ! D81 D(15,5,10,9) -154.9847 -DE/DX = 0.0 ! ! D82 D(16,5,10,1) -118.6596 -DE/DX = 0.0 ! ! D83 D(16,5,10,3) -144.9525 -DE/DX = 0.0 ! ! D84 D(16,5,10,9) -96.0656 -DE/DX = 0.0 ! ! D85 D(13,5,16,2) 116.2722 -DE/DX = 0.0 ! ! D86 D(5,8,10,13) 51.7297 -DE/DX = 0.0 ! ! D87 D(4,9,10,5) -23.5865 -DE/DX = 0.0 ! ! D88 D(4,9,10,8) -3.2078 -DE/DX = 0.0 ! ! D89 D(4,9,10,13) -67.313 -DE/DX = 0.0 ! ! D90 D(4,9,10,14) 92.3756 -DE/DX = 0.0 ! ! D91 D(11,9,10,5) 79.538 -DE/DX = 0.0 ! ! D92 D(11,9,10,8) 99.9167 -DE/DX = 0.0 ! ! D93 D(11,9,10,13) 35.8116 -DE/DX = 0.0 ! ! D94 D(11,9,10,14) -164.4999 -DE/DX = 0.0 ! ! D95 D(12,9,10,5) -134.0445 -DE/DX = 0.0 ! ! D96 D(12,9,10,8) -113.6658 -DE/DX = 0.0 ! ! D97 D(12,9,10,13) -177.7709 -DE/DX = 0.0 ! ! D98 D(12,9,10,14) -18.0824 -DE/DX = 0.0 ! ! D99 D(1,10,13,7) 23.5854 -DE/DX = 0.0 ! ! D100 D(1,10,13,15) 134.0415 -DE/DX = 0.0 ! ! D101 D(1,10,13,16) -79.537 -DE/DX = 0.0 ! ! D102 D(3,10,13,7) 3.206 -DE/DX = 0.0 ! ! D103 D(3,10,13,15) 113.6621 -DE/DX = 0.0 ! ! D104 D(3,10,13,16) -99.9164 -DE/DX = 0.0 ! ! D105 D(9,10,13,7) 67.3116 -DE/DX = 0.0 ! ! D106 D(9,10,13,15) 177.7677 -DE/DX = 0.0 ! ! D107 D(9,10,13,16) -35.8108 -DE/DX = 0.0 ! ! D108 D(14,10,13,7) -92.3771 -DE/DX = 0.0 ! ! D109 D(14,10,13,15) 18.079 -DE/DX = 0.0 ! ! D110 D(14,10,13,16) 164.5005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-122|Freq|RHF|3-21G|C6H10|HL1910|15-Mar-2013|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requ ired||0,1|C,-0.5698937394,-2.9203729149,0.5240934053|C,0.5525960097,-2 .1085806373,0.6293258674|H,-0.4552238733,-3.981927909,0.6421907408|H,- 1.5189840268,-2.5452333049,0.8650558159|C,1.7843527454,-2.5437273385,0 .1565978439|H,0.4045217917,-1.0515265346,0.7640924252|H,2.6301581826,- 1.8814061346,0.2173878277|H,2.0392652956,-3.582846966,0.2527739531|C,- 0.8774245286,-2.9464382125,-1.4726275324|C,0.3543377787,-3.3816105367, -1.945338549|H,-1.1323093482,-1.907315937,-1.5688233526|H,-1.723223833 2,-3.6087728965,-1.5334496917|C,1.4768168961,-2.5697994476,-1.84015003 84|H,0.5024235328,-4.438666267,-2.0800597468|H,2.42588089,-2.945003592 4,-2.1811183296|H,1.3622357769,-1.5082224406,-1.9582186886||Version=EM 64W-G09RevC.01|State=1-A|HF=-231.6193225|RMSD=1.394e-009|RMSF=4.089e-0 06|ZeroPoint=0.1526225|Thermal=0.1579819|Dipole=0.0000064,-0.0000093,- 0.0000261|DipoleDeriv=-0.0094596,-0.1176424,-0.0502158,0.0413017,0.080 5643,-0.098601,-0.1306052,0.0651515,0.181528,0.0091526,-0.039638,-0.13 61166,0.0154428,0.0611705,0.136898,-0.0796791,-0.2159119,-0.7077355,0. 0274284,0.0441425,0.0112172,-0.0076337,-0.0839457,0.0620983,0.017774,0 .0008534,0.0273385,-0.0513573,0.0350185,0.0781801,0.0469726,0.0424623, -0.0095359,0.1308873,0.0283134,0.062965,0.046421,0.1155459,0.1155205,- 0.0885281,0.0956798,-0.0504081,0.149644,0.0749935,0.1105562,0.0320366, 0.0301763,0.0346096,0.0123139,-0.1222655,-0.0786644,0.0163025,0.035768 6,0.1725701,-0.0678792,-0.0584385,-0.0274173,-0.0785858,0.0078367,-0.0 072447,-0.0885238,0.0073872,0.1141068,0.0136402,-0.0091638,-0.0257631, 0.0587236,-0.0815023,0.045475,-0.0157967,0.0034536,0.0386915,0.0464235 ,0.11556,0.1155292,-0.0885151,0.0956673,-0.0504231,0.1496861,0.0749895 ,0.110538,0.0091833,-0.0396359,-0.136138,0.0154309,0.0611587,0.1368667 ,-0.0797194,-0.2159415,-0.7077392,0.0136413,-0.0091705,-0.025763,0.058 7196,-0.0814921,0.0454752,-0.0158025,0.0034588,0.0386943,-0.067879,-0. 0584378,-0.0274218,-0.078589,0.0078352,-0.0072446,-0.088534,0.007383,0 .1140976,-0.0094593,-0.1176449,-0.050244,0.0412815,0.080566,-0.0985989 ,-0.1306046,0.0651584,0.181485,0.0320363,0.0301771,0.0346126,0.0123138 ,-0.1222465,-0.0786446,0.0163065,0.0357812,0.1725702,-0.0513629,0.0350 233,0.0781829,0.0469833,0.0424454,-0.0095424,0.1308856,0.0283128,0.062 9797,0.0274341,0.0441282,0.0112276,-0.0076319,-0.083934,0.0620945,0.01 77794,0.0008486,0.0273538|Polar=69.8616315,3.937885,54.1909731,-2.8703 775,8.0606058,60.811849|PolarDeriv=3.8014628,-2.4629583,-3.0547677,1.0 382456,-1.9687214,-3.5615336,-1.2306487,-0.6081939,1.7541323,1.8854428 ,-1.3198601,-3.0446127,3.3216428,0.7004143,-2.2854507,-1.3262914,-7.10 4014,0.3157643,-2.0800958,3.2307063,1.7689954,-1.5379956,-0.3735903,1. 3734222,0.9568051,1.5707064,-2.1911676,-0.2858646,2.6553487,4.2118106, -1.1097961,-0.1351493,1.6198816,1.0333484,5.9030239,9.360353,-0.843965 7,-1.3328614,0.4998644,0.9389212,0.1101307,0.0203302,-0.6383995,-1.059 9724,-6.2019868,0.4861353,2.3358944,-1.2579507,-0.1773436,0.0492408,1. 3296255,-0.4779955,-1.2598393,1.2491278,-7.5903677,1.1936829,-0.407046 2,3.3778706,-0.1502271,-1.4621423,1.7044532,-1.959839,0.2537493,-0.805 1162,1.1018568,0.5561171,1.7320329,-0.2715882,0.3539081,-2.6138657,1.2 706324,2.0504787,1.2794369,-2.7011599,-0.239327,2.8473666,1.7471347,2. 6786734,-2.1725516,-1.9595245,1.7978305,-0.8090871,-1.01141,-1.1024342 ,4.8717182,0.2225877,-2.9194447,1.3821829,-7.0971408,-1.6242663,-0.261 3091,1.5722661,-0.9164825,0.6719257,-0.3586468,-0.2693034,0.3542931,-0 .6393523,8.5222527,-0.2435452,2.80425,0.9493398,0.401105,0.08181,-0.16 76141,-0.3038494,1.3790972,0.5669088,7.3995286,2.7627598,1.4468488,1.4 525118,0.4785938,0.1764552,3.0068455,3.2990921,2.1808553,0.6847236,0.6 80943,0.2836326,0.3307502,0.340291,0.3146108,1.4210247,1.6596893,0.606 3406,2.6565578,-1.6226214,0.7753177,0.9428672,-0.3149094,0.0435581,-1. 7500577,2.6323927,-4.9188991,-0.7681239,1.4416074,-0.8216581,-0.110389 5,-0.3894836,1.1160513,0.8921082,-0.8831618,0.8029576,-1.2791925,2.701 2266,0.239401,-2.8472773,-1.7466828,-2.6776937,2.172614,1.959499,-1.79 77541,0.8091405,1.0113481,1.1019135,-4.8717911,-0.2224805,2.919457,-1. 3826411,7.0962244,1.620028,2.0791377,-3.2308604,-1.7693869,1.5375473,0 .3727594,-1.3761065,-0.9570205,-1.5709176,2.1904889,0.2856786,-2.65592 63,-4.2127172,1.109935,0.1351543,-1.6201589,-1.0339582,-5.9031318,-9.3 590928,-2.6564126,1.6225349,-0.7752473,-0.9428633,0.314888,-0.0434583, 1.7499835,-2.6322809,4.9189289,0.768084,-1.4416802,0.8216748,0.1103833 ,0.3894589,-1.1160726,-0.8920108,0.8832961,-0.8024562,-7.39956,-2.7628 246,-1.4468856,-1.4527259,-0.4786199,-0.176507,-3.006887,-3.2991327,-2 .1810045,-0.6848106,-0.68109,-0.2837043,-0.3309486,-0.3403114,-0.31468 11,-1.4211303,-1.6596801,-0.6062226,-3.8008017,2.4633949,3.0546357,-1. 0378544,1.9691625,3.5632561,1.2311143,0.6079581,-1.7536253,-1.8851811, 1.3202371,3.0459608,-3.3215935,-0.7005699,2.2855742,1.3274024,7.104991 7,-0.3132644,0.2612366,-1.5722401,0.9165351,-0.6718209,0.3586492,0.269 293,-0.3543338,0.6392978,-8.5221308,0.2435188,-2.8038741,-0.9491241,-0 .4010689,-0.0817888,0.1678202,0.3039629,-1.3788417,-0.566589,7.5900026 ,-1.1939328,0.4071509,-3.3777865,0.1503075,1.4620347,-1.7046778,1.9599 503,-0.2539583,0.8052503,-1.101866,-0.5561131,-1.7319789,0.2716511,-0. 3539248,2.6137714,-1.2707996,-2.050784,0.8443419,1.3328874,-0.4996058, -0.9389321,-0.1102283,-0.0202782,0.6384677,1.060317,6.2022887,-0.48624 52,-2.3357788,1.2578652,0.1773429,-0.0492364,-1.3295818,0.4779415,1.25 96541,-1.2492835|HyperPolar=-0.0024244,-0.0025904,0.0019768,0.0012312, -0.0023778,-0.0006516,0.0003086,0.001727,0.0014987,0.0030193|PG=C01 [X (C6H10)]|NImag=1||0.72055816,0.00791104,0.73124309,-0.16007778,-0.0270 0159,0.11874349,-0.25439418,-0.10476862,0.08298246,0.70496015,-0.13289 679,-0.23088779,0.00756476,0.01077572,0.75525306,-0.00535427,-0.015618 21,-0.07297551,-0.09059218,0.10432606,0.24739431,-0.06993824,0.0402429 2,0.00160731,0.00494338,-0.03431124,0.00332031,0.06879842,0.03293683,- 0.36419113,0.02947386,0.00556974,-0.02010408,0.00094740,-0.03516138,0. 38852977,0.01125956,0.04290707,-0.03291662,-0.01474817,-0.01272573,0.0 0345617,0.00176321,-0.03130667,0.05015502,-0.29690282,0.09187211,0.086 20138,-0.02371272,0.01595748,0.01230556,-0.00097833,-0.00030134,0.0007 3333,0.32055624,0.09707980,-0.10745240,-0.03652529,-0.02056305,0.01208 049,0.01027489,0.03099427,-0.00893959,-0.01279164,-0.10087712,0.104706 79,0.10069737,-0.03152161,-0.06744400,-0.01692237,0.00040999,0.0060868 7,-0.00504466,0.00137401,0.00283166,-0.09436474,0.03803821,0.07445231, -0.06900351,-0.01051808,-0.02126834,-0.32187439,0.09548959,0.08291814, 0.00199940,0.00075526,0.00486800,-0.00246502,-0.00427923,0.00301934,0. 76374418,-0.01181179,0.02490237,0.02324816,0.06597273,-0.16530974,-0.0 2983272,-0.00087474,0.00117304,-0.00193085,-0.00558491,-0.00240939,-0. 00355656,-0.00354374,0.72647511,0.06036481,0.03610612,0.08179873,-0.00 683773,-0.04414264,-0.07108720,-0.00254541,-0.00018783,-0.01383748,-0. 00193346,0.00032874,-0.00135113,-0.04042632,-0.00497966,0.08033631,0.0 0646196,-0.03415992,-0.00152009,-0.07561190,0.03967717,0.01034546,-0.0 0387262,-0.00289951,-0.00051843,0.00109504,0.00057378,-0.00046970,-0.0 0313827,0.03705252,0.00243400,0.07801451,0.00606220,-0.01953280,-0.001 58638,0.03818919,-0.35164745,-0.04310793,-0.00333691,-0.00052463,-0.00 175735,-0.00027283,0.00124280,0.00105998,-0.00116436,-0.00905042,-0.00 006541,-0.04125314,0.37671202,-0.00011529,-0.00182768,0.00434408,0.008 81938,-0.03357239,-0.04878302,0.00150544,0.00067925,0.00679005,-0.0014 5440,0.00059457,-0.00494585,0.00308529,-0.01267226,0.00346024,-0.01312 383,0.04651740,0.03706412,-0.00508121,0.00320822,0.00273272,-0.0187523 4,-0.02462953,-0.00598616,0.00009029,-0.00015799,0.00005840,-0.0011409 7,-0.00118947,0.00003085,-0.25103190,-0.14295902,-0.00574475,0.0010254 3,0.00055616,-0.00069979,0.26699847,0.00335388,0.00028571,-0.00018157, 0.01173980,0.01062767,0.00242879,0.00039013,0.00037840,-0.00022686,0.0 0047884,0.00054886,-0.00061122,-0.14872404,-0.18552876,-0.01172291,-0. 00034234,0.00123072,0.00085687,0.15937338,0.18936000,-0.00073206,-0.00 559430,-0.00142868,0.02308472,0.01326985,0.00257703,-0.00033526,-0.000 83923,0.00060003,0.00068461,-0.00024622,0.00059882,-0.02081129,-0.0131 6219,-0.03524417,-0.00173801,0.00072607,-0.00486462,0.00939462,0.01267 878,0.04336220,0.00005679,-0.00003656,-0.00185545,-0.00129589,0.034867 47,-0.00371065,-0.00043654,-0.00079609,0.00040529,0.00039717,-0.000469 64,0.00067304,-0.08384093,0.06487666,0.00169885,-0.00450629,0.00125827 ,0.00181417,0.00927763,-0.02783034,0.00372535,0.08218180,-0.00071949,0 .00112072,0.00010453,0.00004469,-0.00975734,0.00052864,0.00076204,0.00 067881,0.00098000,-0.00011024,0.00024058,-0.00067754,0.06830644,-0.354 23133,0.02361027,0.00146919,0.00092587,0.00003073,0.00650001,-0.017527 04,0.00197132,-0.07459799,0.37556324,-0.00829912,-0.00421690,-0.011843 26,0.01954082,-0.01819430,-0.00064780,-0.00004728,0.00115097,0.0017717 6,0.00008591,-0.00008057,0.00043102,-0.01192375,0.03499607,-0.02897017 ,0.00450276,-0.00168722,0.00597418,0.00105785,-0.00330051,0.00116244,0 .00206672,-0.02475770,0.04973212,-0.04909789,-0.01279779,-0.03945870,0 .03027096,0.00982686,-0.01043390,-0.00039950,-0.00013091,0.00297270,0. 00265638,-0.00154799,0.01453903,-0.01784569,0.00717498,0.04060142,0.00 062163,0.00017889,0.00043380,0.00002065,0.00056852,-0.00323169,-0.0006 2118,0.00040518,-0.00488231,0.76371923,0.01638240,-0.02322706,0.029111 72,-0.02850160,-0.00670987,-0.00720350,0.00224055,0.00028348,0.0131754 4,-0.00091160,0.00053865,-0.00750455,0.00717531,-0.00630224,-0.0214708 6,0.00001714,-0.00031390,-0.00072617,0.00017010,-0.00041553,0.00087951 ,0.00030048,0.00012158,0.00162860,-0.00354472,0.72648649,0.07699480,0. 05229697,0.11019419,-0.12006751,-0.02977251,-0.00306135,-0.00266802,-0 .00018977,-0.02669707,-0.00442448,0.00232838,-0.01676691,0.04060184,-0 .02147051,-0.09612030,-0.00049488,0.00035527,0.00070873,0.00120839,-0. 00195732,0.00658939,0.00184518,-0.00053839,0.01004854,-0.04041177,-0.0 0498623,0.08033434,0.05720391,0.04020125,0.10264774,-0.10095283,-0.017 69210,0.01401544,-0.00109268,0.00003499,-0.01336772,-0.00146800,0.0015 7033,-0.00694470,0.03027134,-0.02850120,-0.12006876,-0.00083214,-0.000 16935,0.00023639,0.00071108,-0.00151579,0.00585552,0.00189957,-0.00088 883,0.01229992,-0.32186042,0.06597315,-0.00684750,0.70495065,0.0021562 3,0.00236488,0.00772830,-0.01769178,0.00000718,-0.00472076,-0.00130348 ,0.00175475,0.00111311,-0.00051344,0.00006880,0.00115427,0.00982669,-0 .00670995,-0.02977293,-0.00025779,0.00046219,-0.00025940,0.00109498,-0 .00022337,0.00300529,0.00175894,0.00202027,0.00481627,0.09548824,-0.16 530993,-0.04413917,0.01076859,0.75526314,-0.00669727,-0.01665769,-0.03 907022,0.01401491,-0.00472084,-0.02103045,0.00276876,-0.00091663,0.001 66425,0.00025229,0.00020857,-0.00069957,-0.01043353,-0.00720210,-0.003 06229,0.00014620,0.00030688,0.00035474,-0.00080048,0.00057620,-0.00258 633,-0.00249543,-0.00154001,-0.00159410,0.08291084,-0.02983028,-0.0710 8474,-0.09059375,0.10430318,0.24739079,-0.00333766,0.00106437,-0.00474 408,0.00189913,0.00175872,-0.00249502,-0.00008909,0.00011326,-0.000194 64,0.00027936,-0.00028444,0.00089430,-0.00062099,0.00030042,0.00184475 ,0.00005817,-0.00022404,0.00010225,-0.00004973,0.00004687,-0.00009588, 0.00002730,-0.00004696,-0.00012835,-0.08383669,0.06487086,0.00169630,- 0.00129667,0.03486777,-0.00371197,0.08217814,-0.00037964,0.00013050,-0 .00055580,-0.00088867,0.00202021,-0.00153981,-0.00038187,0.00036662,-0 .00036369,-0.00047995,0.00020168,0.00058525,0.00040523,0.00012153,-0.0 0053842,0.00014792,0.00019213,0.00056442,-0.00003046,-0.00001858,0.000 07286,-0.00004695,-0.00002781,-0.00001480,0.06830249,-0.35424020,0.023 61713,0.00004426,-0.00975792,0.00052940,-0.07459361,0.37557055,-0.0142 9650,0.01052292,-0.02360590,0.01229943,0.00481592,-0.00159326,-0.00030 338,-0.00045838,-0.00208819,0.00067703,-0.00008101,0.00170808,-0.00488 214,0.00162843,0.01004786,-0.00022776,-0.00054404,-0.00009062,-0.00012 217,0.00022248,-0.00081287,-0.00012839,-0.00001481,-0.00117520,-0.0119 2465,0.03500288,-0.02897157,0.01953914,-0.01819402,-0.00064691,0.00206 849,-0.02476592,0.04973289,-0.00218754,-0.00230278,-0.00097610,0.00071 119,0.00109491,-0.00080039,-0.00028078,0.00048592,-0.00002068,0.000387 77,-0.00008872,-0.00002908,0.00002072,0.00017011,0.00120842,0.00005244 ,-0.00004806,-0.00000625,-0.00003919,0.00001760,-0.00009707,-0.0000497 4,-0.00003047,-0.00012216,-0.25102103,-0.14295200,-0.00575155,-0.01875 434,-0.02463046,-0.00598633,0.00927756,0.00649992,0.00105799,0.2669898 9,0.00212985,0.00102846,0.00218536,-0.00151585,-0.00022337,0.00057620, 0.00011167,0.00043391,-0.00026863,0.00011220,-0.00035637,-0.00070982,0 .00056855,-0.00041552,-0.00195739,0.00008984,0.00019668,0.00001429,0.0 0001759,-0.00002083,0.00001592,0.00004688,-0.00001858,0.00022249,-0.14 871800,-0.18552780,-0.01172695,0.01173939,0.01062756,0.00242886,-0.027 82951,-0.01752486,-0.00330120,0.15936684,0.18935700,-0.01604862,-0.012 30170,-0.01240963,0.00585567,0.00300548,-0.00258689,-0.00042104,0.0002 1014,0.00203603,0.00049232,-0.00059501,0.00116877,-0.00323178,0.000879 39,0.00658970,0.00027242,-0.00009194,-0.00005158,-0.00009709,0.0000159 3,-0.00069656,-0.00009592,0.00007285,-0.00081294,-0.02081858,-0.013166 14,-0.03524550,0.02308609,0.01326946,0.00257668,0.00372644,0.00197184, 0.00116183,0.00940090,0.01268364,0.04336470,-0.03769528,-0.02115165,-0 .04882788,0.05720246,0.00215634,-0.00669925,0.00130402,-0.00051808,0.0 0686449,0.00140675,-0.00079082,0.00444160,-0.04909378,0.01638179,0.076 99207,0.00064669,0.00025712,-0.00017256,-0.00218768,0.00212979,-0.0160 4723,-0.00333825,-0.00037966,-0.01429686,-0.06900299,-0.01181209,0.060 36559,-0.25439511,-0.13289864,-0.00534655,0.00005688,-0.00071949,-0.00 829838,-0.00508155,0.00335389,-0.00073231,0.72053858,-0.02115260,-0.01 485817,-0.03185277,0.04020153,0.00236523,-0.01665740,0.00054600,-0.000 03609,0.00351760,0.00064380,-0.00059263,0.00206802,-0.01279765,-0.0232 2218,0.05229799,0.00004577,-0.00029747,-0.00082689,-0.00230319,0.00102 844,-0.01230080,0.00106406,0.00013039,0.01052092,-0.01051690,0.0249027 4,0.03610657,-0.10476519,-0.23089305,-0.01560952,-0.00003640,0.0011208 9,-0.00421669,0.00320854,0.00028591,-0.00559440,0.00792425,0.73124403, -0.04882867,-0.03185164,-0.06771615,0.10264536,0.00772855,-0.03906815, 0.00112054,-0.00046198,0.00828052,0.00106303,-0.00173358,0.00538116,-0 .03945998,0.02911147,0.11019248,0.00037329,0.00048238,0.00066805,-0.00 097643,0.00218525,-0.01240936,-0.00474486,-0.00055601,-0.02360640,-0.0 2126842,0.02324797,0.08179923,0.08299089,0.00757174,-0.07297545,-0.001 85481,0.00010458,-0.01184225,0.00273237,-0.00018148,-0.00142949,-0.160 08290,-0.02699516,0.11874411,0.00064667,0.00004569,0.00037321,-0.00083 203,-0.00025779,0.00014611,0.00006840,-0.00002099,0.00034149,0.0000035 8,-0.00013087,-0.00023984,0.00062166,0.00001718,-0.00049472,-0.0000866 2,-0.00000878,-0.00008300,0.00005247,0.00008985,0.00027246,0.00005816, 0.00014792,-0.00022778,-0.00313766,0.03705175,0.00243261,-0.07561184,0 .03968281,0.01034507,-0.00450637,0.00146917,0.00450253,0.00102549,-0.0 0034229,-0.00173784,0.00646109,-0.03415989,-0.00151933,0.07801436,0.00 025716,-0.00029750,0.00048244,-0.00016938,0.00046214,0.00030690,0.0000 1976,0.00020393,-0.00049079,-0.00004420,0.00016325,-0.00017569,0.00017 901,-0.00031396,0.00035515,-0.00000879,0.00003715,0.00005868,-0.000048 05,0.00019670,-0.00009190,-0.00022405,0.00019221,-0.00054402,-0.001164 64,-0.00904998,-0.00006482,0.03819385,-0.35165764,-0.04309651,0.001258 31,0.00092591,-0.00168669,0.00055609,0.00123068,0.00072566,0.00606243, -0.01953265,-0.00158574,-0.04125810,0.37672102,-0.00017272,-0.00082704 ,0.00066814,0.00023666,-0.00025934,0.00035446,-0.00032801,0.00052229,- 0.00011258,-0.00001365,0.00004633,0.00003071,0.00043374,-0.00072626,0. 00070939,-0.00008300,0.00005873,-0.00054662,-0.00000626,0.00001431,-0. 00005162,0.00010226,0.00056450,-0.00009060,0.00308508,-0.01267153,0.00 346030,0.00881909,-0.03356035,-0.04877864,0.00181404,0.00003059,0.0059 7359,-0.00069948,0.00085685,-0.00486395,-0.00011605,-0.00182731,0.0043 4333,-0.01312290,0.04650441,0.03705991,0.00140659,0.00064367,0.0010628 3,-0.00146774,-0.00051348,0.00025220,-0.00007787,0.00004208,-0.0001864 4,-0.00003655,-0.00001089,-0.00011823,0.00265620,-0.00091151,-0.004424 26,0.00000359,-0.00004420,-0.00001363,0.00038770,0.00011216,0.00049230 ,0.00027945,-0.00048003,0.00067698,-0.00246546,-0.00558529,-0.00193302 ,-0.02371724,0.01595872,0.01230643,0.00039720,-0.00011031,0.00008582,- 0.00114112,0.00047883,0.00068466,-0.29688610,0.09188236,0.08619853,0.0 0109514,-0.00027282,-0.00145458,0.32054261,-0.00079092,-0.00059271,-0. 00173372,0.00157038,0.00006888,0.00020831,0.00001407,-0.00001150,0.000 21660,-0.00001088,-0.00003001,0.00001705,-0.00154805,0.00053851,0.0023 2862,-0.00013086,0.00016325,0.00004635,-0.00008873,-0.00035640,-0.0005 9495,-0.00028442,0.00020179,-0.00008102,-0.00427923,-0.00240920,0.0003 2892,-0.02056430,0.01208005,0.01027344,-0.00046959,0.00024061,-0.00008 060,-0.00118945,0.00054878,-0.00024623,0.09709259,-0.10746426,-0.03653 040,0.00057337,0.00124286,0.00059490,-0.10088758,0.10472127,0.00444100 ,0.00206770,0.00538072,-0.00694374,0.00115422,-0.00069958,-0.00016215, 0.00005021,-0.00079179,-0.00011823,0.00001703,-0.00069002,0.01453747,- 0.00750428,-0.01676402,-0.00023984,-0.00017567,0.00003069,-0.00002908, -0.00070974,0.00116856,0.00089440,0.00058524,0.00170797,0.00301938,-0. 00355589,-0.00134959,-0.01692031,0.00040909,0.00608749,0.00067296,-0.0 0067763,0.00043088,0.00003102,-0.00061127,0.00059864,0.10069382,-0.031 52621,-0.06744631,-0.00046987,0.00105976,-0.00494641,-0.09436245,0.038 04332,0.07445091,0.00130423,0.00054613,0.00112077,-0.00109324,-0.00130 332,0.00276862,-0.00003827,0.00004820,-0.00023039,-0.00007789,0.000014 06,-0.00016220,-0.00039899,0.00224054,-0.00266892,0.00006837,0.0000198 3,-0.00032796,-0.00028070,0.00011171,-0.00042110,-0.00008905,-0.000381 81,-0.00030333,0.00199966,-0.00087444,-0.00254597,0.00494472,-0.034307 39,0.00332082,-0.00043655,0.00076196,-0.00004709,0.00009022,0.00039011 ,-0.00033533,-0.06993572,0.04021551,0.00161140,-0.00387251,-0.00333658 ,0.00150579,-0.00097640,0.03099363,-0.00504438,0.06879211,-0.00051818, -0.00003618,-0.00046200,0.00003519,0.00175476,-0.00091684,0.00004821,0 .00000432,-0.00004761,0.00004209,-0.00001150,0.00005022,-0.00013093,0. 00028293,-0.00018886,-0.00002098,0.00020386,0.00052223,0.00048599,0.00 043401,0.00021000,0.00011327,0.00036663,-0.00045829,0.00075503,0.00117 276,-0.00018756,0.00557096,-0.02009697,0.00094705,-0.00079604,0.000678 73,0.00115071,-0.00015798,0.00037834,-0.00083897,0.03291224,-0.3641811 3,0.02946406,-0.00289901,-0.00052412,0.00067892,-0.00030171,-0.0089419 5,0.00137411,-0.03513815,0.38851551,0.00686477,0.00351759,0.00828063,- 0.01336772,0.00111292,0.00166437,-0.00023036,-0.00004763,-0.00114174,- 0.00018650,0.00021659,-0.00079190,0.00297333,0.01317389,-0.02669796,0. 00034141,-0.00049076,-0.00011259,-0.00002064,-0.00026847,0.00203574,-0 .00019456,-0.00036362,-0.00208756,0.00486777,-0.00193098,-0.01383770,- 0.01474748,-0.01272409,0.00345474,0.00040523,0.00098000,0.00177162,0.0 0005838,-0.00022688,0.00060020,0.01126241,0.04289606,-0.03291531,-0.00 051818,-0.00175684,0.00679060,0.00073287,-0.01279059,0.00283187,0.0017 5927,-0.03129718,0.05015500||0.00000164,0.00001037,0.00000454,0.000001 67,-0.00001004,0.00000567,0.00000320,0.00000060,0.00000184,-0.00000216 ,-0.00000147,-0.00000407,-0.00000288,0.00000666,-0.00000423,-0.0000001 4,-0.00000164,0.00000003,-0.00000176,-0.00000214,-0.00000107,0.0000030 9,-0.00000170,0.00000096,0.00000080,0.00000396,-0.00000442,-0.00000475 ,-0.00001262,-0.00000285,-0.00000035,0.00000147,0.00000089,0.00000153, -0.00000336,-0.00000179,-0.00000400,0.00000044,0.00000068,0.00000024,0 .00000198,0.00000211,-0.00000117,-0.00000244,0.00000084,0.00000503,0.0 0000992,0.00000088|||@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 10:41:50 2013.