Entering Link 1 = C:\G09W\l1.exe PID= 4192. 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 07-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\sl2810\YEAR 3\Computational Labs\MODULE 3\Diels Alder Part 2\Butadiene Fragment\AM1OptimisationTS.chk ---------------------------------------------------- # opt=(calcfc,ts,modredundant) am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=4,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-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 0.42563 1.42991 0.52045 H 0.05249 1.03821 1.47817 H 0.31275 2.51524 0.39237 C 1.24194 0.71176 -0.2948 H 1.80718 1.21364 -1.09708 C 1.24227 -0.71093 -0.29498 H 1.80678 -1.21232 -1.0981 C 0.42682 -1.42969 0.52056 H 0.05421 -1.03815 1.47858 H 0.31365 -2.51496 0.39241 C -1.49177 0.67812 -0.2531 H -1.96675 1.25026 0.55698 H -1.26964 1.24954 -1.16533 C -1.49104 -0.67913 -0.25306 H -1.26789 -1.2501 -1.16534 H -1.96582 -1.25155 0.55686 The following ModRedundant input section has been read: B 1 11 D B 8 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0999 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0987 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3589 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.3994 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.3976 calculate D2E/DX2 analytically ! ! R7 R(2,11) 2.3477 calculate D2E/DX2 analytically ! ! R8 R(3,11) 2.6548 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.1023 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.4227 calculate D2E/DX2 analytically ! ! R11 R(4,11) 2.7342 calculate D2E/DX2 analytically ! ! R12 R(4,13) 2.712 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.1023 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.3589 calculate D2E/DX2 analytically ! ! R15 R(6,14) 2.7338 calculate D2E/DX2 analytically ! ! R16 R(6,15) 2.7109 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.1 calculate D2E/DX2 analytically ! ! R18 R(8,10) 1.0987 calculate D2E/DX2 analytically ! ! R19 R(8,14) 2.2 calculate D2E/DX2 analytically ! ! R20 R(8,15) 2.3972 calculate D2E/DX2 analytically ! ! R21 R(8,16) 2.3995 calculate D2E/DX2 analytically ! ! R22 R(9,14) 2.3485 calculate D2E/DX2 analytically ! ! R23 R(10,14) 2.654 calculate D2E/DX2 analytically ! ! R24 R(11,12) 1.0996 calculate D2E/DX2 analytically ! ! R25 R(11,13) 1.0991 calculate D2E/DX2 analytically ! ! R26 R(11,14) 1.3572 calculate D2E/DX2 analytically ! ! R27 R(14,15) 1.0991 calculate D2E/DX2 analytically ! ! R28 R(14,16) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.7358 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.5421 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 67.7802 calculate D2E/DX2 analytically ! ! A4 A(2,1,13) 110.2152 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 120.9191 calculate D2E/DX2 analytically ! ! A6 A(3,1,12) 88.47 calculate D2E/DX2 analytically ! ! A7 A(3,1,13) 85.3944 calculate D2E/DX2 analytically ! ! A8 A(4,1,12) 124.6456 calculate D2E/DX2 analytically ! ! A9 A(12,1,13) 45.5778 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 120.2682 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 121.9166 calculate D2E/DX2 analytically ! ! A12 A(5,4,6) 117.0709 calculate D2E/DX2 analytically ! ! A13 A(5,4,11) 121.9642 calculate D2E/DX2 analytically ! ! A14 A(5,4,13) 98.6832 calculate D2E/DX2 analytically ! ! A15 A(6,4,11) 89.3084 calculate D2E/DX2 analytically ! ! A16 A(6,4,13) 101.4473 calculate D2E/DX2 analytically ! ! A17 A(4,6,7) 117.0696 calculate D2E/DX2 analytically ! ! A18 A(4,6,8) 121.9176 calculate D2E/DX2 analytically ! ! A19 A(4,6,14) 89.3201 calculate D2E/DX2 analytically ! ! A20 A(4,6,15) 101.4618 calculate D2E/DX2 analytically ! ! A21 A(7,6,8) 120.2634 calculate D2E/DX2 analytically ! ! A22 A(7,6,14) 121.9034 calculate D2E/DX2 analytically ! ! A23 A(7,6,15) 98.6159 calculate D2E/DX2 analytically ! ! A24 A(6,8,9) 122.5262 calculate D2E/DX2 analytically ! ! A25 A(6,8,10) 120.9493 calculate D2E/DX2 analytically ! ! A26 A(6,8,16) 124.6216 calculate D2E/DX2 analytically ! ! A27 A(9,8,10) 114.7288 calculate D2E/DX2 analytically ! ! A28 A(9,8,15) 110.2655 calculate D2E/DX2 analytically ! ! A29 A(9,8,16) 67.8288 calculate D2E/DX2 analytically ! ! A30 A(10,8,15) 85.3622 calculate D2E/DX2 analytically ! ! A31 A(10,8,16) 88.4177 calculate D2E/DX2 analytically ! ! A32 A(15,8,16) 45.5854 calculate D2E/DX2 analytically ! ! A33 A(1,11,14) 109.9527 calculate D2E/DX2 analytically ! ! A34 A(2,11,3) 42.9005 calculate D2E/DX2 analytically ! ! A35 A(2,11,4) 49.587 calculate D2E/DX2 analytically ! ! A36 A(2,11,12) 70.1881 calculate D2E/DX2 analytically ! ! A37 A(2,11,13) 113.5389 calculate D2E/DX2 analytically ! ! A38 A(2,11,14) 98.8011 calculate D2E/DX2 analytically ! ! A39 A(3,11,4) 46.8119 calculate D2E/DX2 analytically ! ! A40 A(3,11,12) 75.785 calculate D2E/DX2 analytically ! ! A41 A(3,11,13) 72.8217 calculate D2E/DX2 analytically ! ! A42 A(3,11,14) 133.7591 calculate D2E/DX2 analytically ! ! A43 A(4,11,12) 115.8933 calculate D2E/DX2 analytically ! ! A44 A(4,11,14) 90.6739 calculate D2E/DX2 analytically ! ! A45 A(12,11,13) 115.3551 calculate D2E/DX2 analytically ! ! A46 A(12,11,14) 121.3671 calculate D2E/DX2 analytically ! ! A47 A(13,11,14) 121.3192 calculate D2E/DX2 analytically ! ! A48 A(6,14,9) 49.5839 calculate D2E/DX2 analytically ! ! A49 A(6,14,10) 46.8293 calculate D2E/DX2 analytically ! ! A50 A(6,14,11) 90.6975 calculate D2E/DX2 analytically ! ! A51 A(6,14,16) 115.9093 calculate D2E/DX2 analytically ! ! A52 A(8,14,11) 109.9772 calculate D2E/DX2 analytically ! ! A53 A(9,14,10) 42.9045 calculate D2E/DX2 analytically ! ! A54 A(9,14,11) 98.8153 calculate D2E/DX2 analytically ! ! A55 A(9,14,15) 113.5163 calculate D2E/DX2 analytically ! ! A56 A(9,14,16) 70.2088 calculate D2E/DX2 analytically ! ! A57 A(10,14,11) 133.7961 calculate D2E/DX2 analytically ! ! A58 A(10,14,15) 72.8109 calculate D2E/DX2 analytically ! ! A59 A(10,14,16) 75.781 calculate D2E/DX2 analytically ! ! A60 A(11,14,15) 121.3033 calculate D2E/DX2 analytically ! ! A61 A(11,14,16) 121.357 calculate D2E/DX2 analytically ! ! A62 A(15,14,16) 115.3788 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -163.663 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 26.5113 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.2359 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -169.5897 calculate D2E/DX2 analytically ! ! D5 D(12,1,4,5) 112.3255 calculate D2E/DX2 analytically ! ! D6 D(12,1,4,6) -57.5001 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,7) 170.0651 calculate D2E/DX2 analytically ! ! D8 D(1,4,6,8) -0.0356 calculate D2E/DX2 analytically ! ! D9 D(1,4,6,14) 44.0866 calculate D2E/DX2 analytically ! ! D10 D(1,4,6,15) 64.0861 calculate D2E/DX2 analytically ! ! D11 D(5,4,6,7) -0.0695 calculate D2E/DX2 analytically ! ! D12 D(5,4,6,8) -170.1702 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,14) -126.048 calculate D2E/DX2 analytically ! ! D14 D(5,4,6,15) -106.0485 calculate D2E/DX2 analytically ! ! D15 D(11,4,6,7) 125.9739 calculate D2E/DX2 analytically ! ! D16 D(11,4,6,8) -44.1268 calculate D2E/DX2 analytically ! ! D17 D(11,4,6,14) -0.0046 calculate D2E/DX2 analytically ! ! D18 D(11,4,6,15) 19.9949 calculate D2E/DX2 analytically ! ! D19 D(13,4,6,7) 105.9807 calculate D2E/DX2 analytically ! ! D20 D(13,4,6,8) -64.12 calculate D2E/DX2 analytically ! ! D21 D(13,4,6,14) -19.9978 calculate D2E/DX2 analytically ! ! D22 D(13,4,6,15) 0.0017 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,2) -137.0489 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,3) -78.4025 calculate D2E/DX2 analytically ! ! D25 D(5,4,11,12) -112.2997 calculate D2E/DX2 analytically ! ! D26 D(5,4,11,14) 121.9427 calculate D2E/DX2 analytically ! ! D27 D(6,4,11,2) 101.0177 calculate D2E/DX2 analytically ! ! D28 D(6,4,11,3) 159.6641 calculate D2E/DX2 analytically ! ! D29 D(6,4,11,12) 125.7669 calculate D2E/DX2 analytically ! ! D30 D(6,4,11,14) 0.0093 calculate D2E/DX2 analytically ! ! D31 D(11,4,13,1) 60.3286 calculate D2E/DX2 analytically ! ! D32 D(4,6,8,9) -26.5093 calculate D2E/DX2 analytically ! ! D33 D(4,6,8,10) 169.5609 calculate D2E/DX2 analytically ! ! D34 D(4,6,8,16) 57.5437 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,9) 163.6996 calculate D2E/DX2 analytically ! ! D36 D(7,6,8,10) -0.2302 calculate D2E/DX2 analytically ! ! D37 D(7,6,8,16) -112.2473 calculate D2E/DX2 analytically ! ! D38 D(4,6,14,9) -100.9979 calculate D2E/DX2 analytically ! ! D39 D(4,6,14,10) -159.6445 calculate D2E/DX2 analytically ! ! D40 D(4,6,14,11) 0.0093 calculate D2E/DX2 analytically ! ! D41 D(4,6,14,16) -125.7566 calculate D2E/DX2 analytically ! ! D42 D(7,6,14,9) 137.0846 calculate D2E/DX2 analytically ! ! D43 D(7,6,14,10) 78.438 calculate D2E/DX2 analytically ! ! D44 D(7,6,14,11) -121.9082 calculate D2E/DX2 analytically ! ! D45 D(7,6,14,16) 112.3258 calculate D2E/DX2 analytically ! ! D46 D(14,8,15,6) 111.1432 calculate D2E/DX2 analytically ! ! D47 D(1,11,14,6) -22.8458 calculate D2E/DX2 analytically ! ! D48 D(1,11,14,8) 0.0047 calculate D2E/DX2 analytically ! ! D49 D(1,11,14,9) 26.2918 calculate D2E/DX2 analytically ! ! D50 D(1,11,14,10) -2.2784 calculate D2E/DX2 analytically ! ! D51 D(1,11,14,15) -98.2409 calculate D2E/DX2 analytically ! ! D52 D(1,11,14,16) 98.4288 calculate D2E/DX2 analytically ! ! D53 D(2,11,14,6) -49.1427 calculate D2E/DX2 analytically ! ! D54 D(2,11,14,8) -26.2922 calculate D2E/DX2 analytically ! ! D55 D(2,11,14,9) -0.0051 calculate D2E/DX2 analytically ! ! D56 D(2,11,14,10) -28.5753 calculate D2E/DX2 analytically ! ! D57 D(2,11,14,15) -124.5378 calculate D2E/DX2 analytically ! ! D58 D(2,11,14,16) 72.1319 calculate D2E/DX2 analytically ! ! D59 D(3,11,14,6) -20.5518 calculate D2E/DX2 analytically ! ! D60 D(3,11,14,8) 2.2987 calculate D2E/DX2 analytically ! ! D61 D(3,11,14,9) 28.5858 calculate D2E/DX2 analytically ! ! D62 D(3,11,14,10) 0.0157 calculate D2E/DX2 analytically ! ! D63 D(3,11,14,15) -95.9469 calculate D2E/DX2 analytically ! ! D64 D(3,11,14,16) 100.7228 calculate D2E/DX2 analytically ! ! D65 D(4,11,14,6) -0.0048 calculate D2E/DX2 analytically ! ! D66 D(4,11,14,8) 22.8457 calculate D2E/DX2 analytically ! ! D67 D(4,11,14,9) 49.1328 calculate D2E/DX2 analytically ! ! D68 D(4,11,14,10) 20.5626 calculate D2E/DX2 analytically ! ! D69 D(4,11,14,15) -75.3999 calculate D2E/DX2 analytically ! ! D70 D(4,11,14,16) 121.2698 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,6) -121.2467 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,8) -98.3961 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,9) -72.109 calculate D2E/DX2 analytically ! ! D74 D(12,11,14,10) -100.6792 calculate D2E/DX2 analytically ! ! D75 D(12,11,14,15) 163.3583 calculate D2E/DX2 analytically ! ! D76 D(12,11,14,16) 0.0279 calculate D2E/DX2 analytically ! ! D77 D(13,11,14,6) 75.4174 calculate D2E/DX2 analytically ! ! D78 D(13,11,14,8) 98.2679 calculate D2E/DX2 analytically ! ! D79 D(13,11,14,9) 124.5551 calculate D2E/DX2 analytically ! ! D80 D(13,11,14,10) 95.9849 calculate D2E/DX2 analytically ! ! D81 D(13,11,14,15) 0.0224 calculate D2E/DX2 analytically ! ! D82 D(13,11,14,16) -163.308 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 0.425630 1.429913 0.520449 2 1 0 0.052491 1.038210 1.478166 3 1 0 0.312750 2.515244 0.392367 4 6 0 1.241937 0.711755 -0.294795 5 1 0 1.807177 1.213635 -1.097083 6 6 0 1.242266 -0.710932 -0.294980 7 1 0 1.806776 -1.212324 -1.098100 8 6 0 0.426818 -1.429690 0.520564 9 1 0 0.054206 -1.038145 1.478575 10 1 0 0.313645 -2.514963 0.392406 11 6 0 -1.491772 0.678116 -0.253096 12 1 0 -1.966749 1.250255 0.556977 13 1 0 -1.269640 1.249535 -1.165334 14 6 0 -1.491037 -0.679129 -0.253059 15 1 0 -1.267891 -1.250099 -1.165339 16 1 0 -1.965817 -1.251545 0.556861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099948 0.000000 3 H 1.098677 1.851573 0.000000 4 C 1.358945 2.159802 2.141997 0.000000 5 H 2.138190 3.121154 2.479105 1.102291 0.000000 6 C 2.432085 2.760273 3.427048 1.422687 2.160197 7 H 3.392445 3.844420 4.283500 2.160190 2.425959 8 C 2.859603 2.673509 3.948664 2.432081 3.392542 9 H 2.673438 2.076356 3.724683 2.760017 3.844143 10 H 3.948542 3.724529 5.030207 3.427197 4.283884 11 C 2.200000 2.347698 2.654800 2.734234 3.447051 12 H 2.399393 2.229548 2.612166 3.363207 4.120652 13 H 2.397570 2.963238 2.555858 2.712022 3.077783 14 C 2.952962 2.885979 3.724814 3.066830 3.895272 15 H 3.590593 3.737363 4.370661 3.302416 3.940899 16 H 3.593127 3.188314 4.405409 3.856106 4.800846 6 7 8 9 10 6 C 0.000000 7 H 1.102301 0.000000 8 C 1.358926 2.138131 0.000000 9 H 2.159642 3.121073 1.099969 0.000000 10 H 2.142280 2.479499 1.098658 1.851503 0.000000 11 C 3.066948 3.894639 2.953368 2.886916 3.724508 12 H 3.856146 4.800319 3.593410 3.189103 4.405014 13 H 3.303123 3.940762 3.591444 3.738489 4.370903 14 C 2.733809 3.445862 2.200000 2.348452 2.654014 15 H 2.710925 3.075634 2.397198 2.963637 2.554938 16 H 3.362989 4.119817 2.399532 2.230603 2.611363 11 12 13 14 15 11 C 0.000000 12 H 1.099620 0.000000 13 H 1.099109 1.858041 0.000000 14 C 1.357245 2.145922 2.144996 0.000000 15 H 2.144836 3.115533 2.499635 1.099116 0.000000 16 H 2.145773 2.501800 3.115448 1.099567 1.858245 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 0.425629 1.429913 0.520449 2 1 0 0.052490 1.038210 1.478166 3 1 0 0.312748 2.515244 0.392367 4 6 0 1.241936 0.711756 -0.294795 5 1 0 1.807176 1.213637 -1.097083 6 6 0 1.242267 -0.710931 -0.294980 7 1 0 1.806777 -1.212322 -1.098100 8 6 0 0.426819 -1.429690 0.520564 9 1 0 0.054207 -1.038145 1.478575 10 1 0 0.313647 -2.514963 0.392406 11 6 0 -1.491773 0.678115 -0.253096 12 1 0 -1.966750 1.250253 0.556977 13 1 0 -1.269641 1.249534 -1.165334 14 6 0 -1.491036 -0.679130 -0.253059 15 1 0 -1.267890 -1.250100 -1.165339 16 1 0 -1.965816 -1.251547 0.556861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3194998 3.7949734 2.4172099 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9716413800 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.107453617776 A.U. after 13 cycles Convg = 0.9496D-08 -V/T = 1.0050 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.27D-01 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.93D-03 Max=3.36D-02 LinEq1: Iter= 2 NonCon= 48 RMS=5.56D-04 Max=5.34D-03 LinEq1: Iter= 3 NonCon= 48 RMS=9.31D-05 Max=7.14D-04 LinEq1: Iter= 4 NonCon= 48 RMS=1.72D-05 Max=1.47D-04 LinEq1: Iter= 5 NonCon= 16 RMS=2.22D-06 Max=1.53D-05 LinEq1: Iter= 6 NonCon= 0 RMS=3.06D-07 Max=2.59D-06 Linear equations converged to 1.000D-06 1.000D-05 after 6 iterations. 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) Virtual (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 -- -1.36493 -1.17898 -1.11580 -0.88814 -0.80712 Alpha occ. eigenvalues -- -0.68739 -0.62040 -0.58472 -0.53731 -0.51325 Alpha occ. eigenvalues -- -0.50274 -0.46201 -0.45513 -0.43832 -0.42432 Alpha occ. eigenvalues -- -0.33278 -0.32736 Alpha virt. eigenvalues -- 0.02105 0.04185 0.10182 0.15065 0.15443 Alpha virt. eigenvalues -- 0.15580 0.16172 0.16757 0.16921 0.18908 Alpha virt. eigenvalues -- 0.19080 0.19142 0.20779 0.20782 0.21365 Alpha virt. eigenvalues -- 0.21645 0.22295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.176990 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.886882 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.894309 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.160001 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878415 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159995 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878429 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.176955 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.886928 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.894272 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.221310 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.893266 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.888851 0.000000 0.000000 0.000000 14 C 0.000000 4.221323 0.000000 0.000000 15 H 0.000000 0.000000 0.888847 0.000000 16 H 0.000000 0.000000 0.000000 0.893227 Mulliken atomic charges: 1 1 C -0.176990 2 H 0.113118 3 H 0.105691 4 C -0.160001 5 H 0.121585 6 C -0.159995 7 H 0.121571 8 C -0.176955 9 H 0.113072 10 H 0.105728 11 C -0.221310 12 H 0.106734 13 H 0.111149 14 C -0.221323 15 H 0.111153 16 H 0.106773 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041819 4 C -0.038416 6 C -0.038424 8 C 0.041846 11 C -0.003427 14 C -0.003398 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.176990 2 H 0.113118 3 H 0.105691 4 C -0.160001 5 H 0.121585 6 C -0.159995 7 H 0.121571 8 C -0.176955 9 H 0.113072 10 H 0.105728 11 C -0.221310 12 H 0.106734 13 H 0.111149 14 C -0.221323 15 H 0.111153 16 H 0.106773 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.041819 2 H 0.000000 3 H 0.000000 4 C -0.038416 5 H 0.000000 6 C -0.038424 7 H 0.000000 8 C 0.041846 9 H 0.000000 10 H 0.000000 11 C -0.003427 12 H 0.000000 13 H 0.000000 14 C -0.003398 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3897 Y= -0.0002 Z= 0.1425 Tot= 0.4149 N-N= 1.419716413800D+02 E-N=-2.398472962572D+02 KE=-2.139966386760D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 43.438 -0.010 61.325 -12.448 -0.005 29.380 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 0.018712713 0.007389938 0.007513526 2 1 0.000011953 0.000001821 0.000009782 3 1 -0.000026093 -0.000004347 0.000017186 4 6 0.000041589 -0.000031446 0.000025086 5 1 -0.000018334 0.000002067 -0.000011841 6 6 0.000026566 0.000003311 -0.000022673 7 1 0.000007955 0.000001563 0.000006408 8 6 0.018650872 -0.007342269 0.007545249 9 1 -0.000002188 -0.000007416 0.000002552 10 1 0.000018640 0.000000240 0.000003863 11 6 -0.018683675 -0.007357888 -0.007527330 12 1 -0.000022086 -0.000032804 -0.000006794 13 1 0.000006799 -0.000011998 -0.000004042 14 6 -0.018690939 0.007403386 -0.007566769 15 1 -0.000028243 -0.000008881 0.000001986 16 1 -0.000005531 -0.000005277 0.000013812 ------------------------------------------------------------------- Cartesian Forces: Max 0.018712713 RMS 0.006193462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005729297 RMS 0.001193906 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 --- -0.00836 0.00085 0.00446 0.00452 0.00552 Eigenvalues --- 0.00724 0.00859 0.01000 0.01123 0.01138 Eigenvalues --- 0.01267 0.01310 0.01493 0.01596 0.02009 Eigenvalues --- 0.02144 0.02319 0.02613 0.02828 0.03709 Eigenvalues --- 0.04206 0.04773 0.05367 0.05581 0.06937 Eigenvalues --- 0.06994 0.08238 0.08925 0.24427 0.24838 Eigenvalues --- 0.27718 0.28130 0.28500 0.28824 0.30294 Eigenvalues --- 0.30425 0.34915 0.35788 0.41075 0.49661 Eigenvalues --- 0.51152 0.71067 Eigenvectors required to have negative eigenvalues: R19 R4 R23 R8 D2 1 0.32630 0.32547 0.26446 0.26351 -0.18382 D32 D82 D75 R15 R11 1 0.18379 -0.17760 0.17737 0.16763 0.16762 RFO step: Lambda0=1.041029872D-02 Lambda=-2.12826577D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.01508181 RMS(Int)= 0.00059026 Iteration 2 RMS(Cart)= 0.00041473 RMS(Int)= 0.00034958 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00034958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07860 -0.00002 0.00000 0.00052 0.00122 2.07982 R2 2.07620 -0.00147 0.00000 -0.00099 -0.00086 2.07534 R3 2.56803 -0.00031 0.00000 0.01721 0.01712 2.58516 R4 4.15740 0.00569 0.00000 -0.09733 -0.09749 4.05991 R5 4.53420 0.00320 0.00000 -0.02373 -0.02384 4.51036 R6 4.53075 0.00305 0.00000 -0.00008 -0.00005 4.53070 R7 4.43651 0.00292 0.00000 0.02177 0.02158 4.45808 R8 5.01684 0.00277 0.00000 -0.12231 -0.12252 4.89433 R9 2.08303 0.00000 0.00000 -0.00049 -0.00049 2.08254 R10 2.68849 0.00138 0.00000 -0.02059 -0.02049 2.66800 R11 5.16695 0.00264 0.00000 -0.04442 -0.04435 5.12261 R12 5.12498 0.00086 0.00000 0.04243 0.04247 5.16745 R13 2.08305 0.00000 0.00000 -0.00048 -0.00048 2.08257 R14 2.56800 -0.00031 0.00000 0.01720 0.01715 2.58515 R15 5.16615 0.00264 0.00000 -0.04408 -0.04401 5.12214 R16 5.12291 0.00088 0.00000 0.04289 0.04295 5.16585 R17 2.07864 0.00000 0.00000 0.00053 0.00120 2.07984 R18 2.07616 -0.00150 0.00000 -0.00101 -0.00088 2.07528 R19 4.15740 0.00573 0.00000 -0.09683 -0.09701 4.06039 R20 4.53005 0.00295 0.00000 0.00036 0.00040 4.53045 R21 4.53446 0.00322 0.00000 -0.02395 -0.02407 4.51039 R22 4.43793 0.00293 0.00000 0.02097 0.02078 4.45871 R23 5.01536 0.00283 0.00000 -0.12064 -0.12085 4.89451 R24 2.07798 -0.00094 0.00000 -0.00028 -0.00009 2.07789 R25 2.07701 -0.00092 0.00000 -0.00013 0.00003 2.07705 R26 2.56482 -0.00142 0.00000 0.01957 0.01947 2.58430 R27 2.07703 -0.00095 0.00000 -0.00018 0.00001 2.07704 R28 2.07788 -0.00092 0.00000 -0.00019 -0.00001 2.07787 A1 2.00252 0.00007 0.00000 -0.00020 -0.00058 2.00194 A2 2.13876 -0.00022 0.00000 -0.00854 -0.00948 2.12929 A3 1.18299 -0.00058 0.00000 0.05251 0.05256 1.23555 A4 1.92362 -0.00164 0.00000 0.05660 0.05650 1.98011 A5 2.11044 0.00095 0.00000 -0.00479 -0.00499 2.10545 A6 1.54409 -0.00068 0.00000 -0.01878 -0.01861 1.52548 A7 1.49041 -0.00036 0.00000 -0.02324 -0.02306 1.46735 A8 2.17548 -0.00165 0.00000 0.01841 0.01825 2.19373 A9 0.79548 -0.00099 0.00000 0.00159 0.00118 0.79666 A10 2.09908 -0.00059 0.00000 -0.00624 -0.00598 2.09310 A11 2.12785 0.00075 0.00000 -0.00811 -0.00840 2.11945 A12 2.04327 -0.00008 0.00000 0.01271 0.01270 2.05597 A13 2.12868 -0.00029 0.00000 0.00226 0.00196 2.13064 A14 1.72235 0.00004 0.00000 0.00185 0.00208 1.72443 A15 1.55873 -0.00027 0.00000 0.00396 0.00397 1.56269 A16 1.77059 -0.00044 0.00000 -0.00122 -0.00159 1.76900 A17 2.04325 -0.00010 0.00000 0.01268 0.01266 2.05591 A18 2.12786 0.00079 0.00000 -0.00799 -0.00828 2.11959 A19 1.55893 -0.00026 0.00000 0.00361 0.00363 1.56256 A20 1.77084 -0.00040 0.00000 -0.00168 -0.00204 1.76880 A21 2.09899 -0.00060 0.00000 -0.00629 -0.00603 2.09296 A22 2.12762 -0.00029 0.00000 0.00290 0.00260 2.13021 A23 1.72117 0.00005 0.00000 0.00252 0.00274 1.72392 A24 2.13849 -0.00024 0.00000 -0.00846 -0.00939 2.12910 A25 2.11096 0.00096 0.00000 -0.00486 -0.00506 2.10590 A26 2.17506 -0.00167 0.00000 0.01842 0.01826 2.19332 A27 2.00240 0.00007 0.00000 -0.00020 -0.00058 2.00182 A28 1.92450 -0.00167 0.00000 0.05591 0.05581 1.98031 A29 1.18384 -0.00060 0.00000 0.05208 0.05213 1.23596 A30 1.48985 -0.00039 0.00000 -0.02253 -0.02235 1.46750 A31 1.54318 -0.00066 0.00000 -0.01836 -0.01818 1.52500 A32 0.79562 -0.00102 0.00000 0.00142 0.00102 0.79663 A33 1.91904 0.00024 0.00000 0.00124 0.00110 1.92013 A34 0.74875 -0.00074 0.00000 0.01303 0.01265 0.76141 A35 0.86546 -0.00065 0.00000 0.00601 0.00578 0.87124 A36 1.22501 -0.00039 0.00000 0.03324 0.03329 1.25831 A37 1.98163 -0.00123 0.00000 0.04587 0.04574 2.02737 A38 1.72441 0.00046 0.00000 -0.00124 -0.00076 1.72365 A39 0.81702 -0.00055 0.00000 0.01563 0.01575 0.83277 A40 1.32270 -0.00066 0.00000 0.02637 0.02653 1.34923 A41 1.27098 -0.00043 0.00000 0.03201 0.03221 1.30319 A42 2.33454 -0.00023 0.00000 0.01338 0.01353 2.34807 A43 2.02272 -0.00106 0.00000 0.04076 0.04095 2.06367 A44 1.58256 0.00026 0.00000 -0.00384 -0.00384 1.57872 A45 2.01333 -0.00014 0.00000 -0.00204 -0.00382 2.00951 A46 2.11826 0.00061 0.00000 -0.00893 -0.00974 2.10852 A47 2.11742 -0.00010 0.00000 -0.01091 -0.01195 2.10547 A48 0.86540 -0.00066 0.00000 0.00603 0.00581 0.87121 A49 0.81733 -0.00056 0.00000 0.01545 0.01558 0.83290 A50 1.58297 0.00026 0.00000 -0.00373 -0.00375 1.57922 A51 2.02300 -0.00107 0.00000 0.04040 0.04059 2.06359 A52 1.91946 0.00025 0.00000 0.00112 0.00097 1.92043 A53 0.74883 -0.00075 0.00000 0.01285 0.01248 0.76131 A54 1.72465 0.00047 0.00000 -0.00158 -0.00111 1.72354 A55 1.98123 -0.00131 0.00000 0.04590 0.04579 2.02702 A56 1.22538 -0.00041 0.00000 0.03305 0.03309 1.25847 A57 2.33518 -0.00023 0.00000 0.01307 0.01321 2.34840 A58 1.27079 -0.00052 0.00000 0.03213 0.03234 1.30313 A59 1.32263 -0.00066 0.00000 0.02590 0.02607 1.34870 A60 2.11714 0.00004 0.00000 -0.01028 -0.01132 2.10582 A61 2.11808 0.00061 0.00000 -0.00888 -0.00968 2.10840 A62 2.01374 -0.00027 0.00000 -0.00264 -0.00440 2.00934 D1 -2.85646 -0.00154 0.00000 0.07340 0.07334 -2.78312 D2 0.46271 -0.00211 0.00000 0.08325 0.08301 0.54572 D3 0.00412 0.00195 0.00000 0.01418 0.01429 0.01841 D4 -2.95990 0.00138 0.00000 0.02404 0.02396 -2.93593 D5 1.96045 0.00031 0.00000 -0.00220 -0.00237 1.95809 D6 -1.00357 -0.00026 0.00000 0.00765 0.00730 -0.99626 D7 2.96820 0.00051 0.00000 -0.01055 -0.01047 2.95773 D8 -0.00062 0.00000 0.00000 0.00054 0.00053 -0.00009 D9 0.76946 0.00104 0.00000 -0.02073 -0.02052 0.74893 D10 1.11851 0.00072 0.00000 -0.01706 -0.01706 1.10146 D11 -0.00121 0.00001 0.00000 0.00076 0.00076 -0.00046 D12 -2.97003 -0.00050 0.00000 0.01185 0.01176 -2.95827 D13 -2.19995 0.00054 0.00000 -0.00942 -0.00930 -2.20925 D14 -1.85090 0.00022 0.00000 -0.00575 -0.00583 -1.85673 D15 2.19866 -0.00053 0.00000 0.01042 0.01030 2.20896 D16 -0.77016 -0.00104 0.00000 0.02151 0.02130 -0.74886 D17 -0.00008 0.00000 0.00000 0.00024 0.00024 0.00016 D18 0.34898 -0.00032 0.00000 0.00391 0.00371 0.35269 D19 1.84971 -0.00024 0.00000 0.00676 0.00685 1.85657 D20 -1.11910 -0.00074 0.00000 0.01785 0.01786 -1.10125 D21 -0.34903 0.00030 0.00000 -0.00341 -0.00320 -0.35223 D22 0.00003 -0.00003 0.00000 0.00026 0.00027 0.00030 D23 -2.39195 0.00007 0.00000 0.01971 0.02036 -2.37160 D24 -1.36838 -0.00038 0.00000 0.02828 0.02836 -1.34003 D25 -1.96000 0.00008 0.00000 0.02102 0.02054 -1.93946 D26 2.12830 -0.00041 0.00000 0.01896 0.01895 2.14725 D27 1.76309 0.00047 0.00000 0.00026 0.00092 1.76401 D28 2.78666 0.00002 0.00000 0.00884 0.00892 2.79558 D29 2.19505 0.00048 0.00000 0.00158 0.00111 2.19615 D30 0.00016 -0.00001 0.00000 -0.00049 -0.00049 -0.00033 D31 1.05293 0.00108 0.00000 -0.02335 -0.02395 1.02898 D32 -0.46268 0.00212 0.00000 -0.08311 -0.08287 -0.54554 D33 2.95940 -0.00138 0.00000 -0.02384 -0.02376 2.93563 D34 1.00433 0.00022 0.00000 -0.00805 -0.00770 0.99663 D35 2.85710 0.00154 0.00000 -0.07349 -0.07343 2.78367 D36 -0.00402 -0.00195 0.00000 -0.01422 -0.01433 -0.01834 D37 -1.95909 -0.00035 0.00000 0.00157 0.00173 -1.95735 D38 -1.76275 -0.00050 0.00000 -0.00071 -0.00136 -1.76410 D39 -2.78632 -0.00004 0.00000 -0.00908 -0.00917 -2.79549 D40 0.00016 -0.00001 0.00000 -0.00049 -0.00049 -0.00033 D41 -2.19487 -0.00049 0.00000 -0.00257 -0.00210 -2.19697 D42 2.39258 -0.00008 0.00000 -0.02008 -0.02072 2.37186 D43 1.36900 0.00038 0.00000 -0.02845 -0.02853 1.34047 D44 -2.12770 0.00041 0.00000 -0.01986 -0.01985 -2.14755 D45 1.96046 -0.00007 0.00000 -0.02193 -0.02146 1.93899 D46 1.93981 -0.00056 0.00000 0.00081 0.00134 1.94115 D47 -0.39874 0.00034 0.00000 -0.00544 -0.00553 -0.40427 D48 0.00008 0.00000 0.00000 0.00041 0.00041 0.00049 D49 0.45888 -0.00033 0.00000 0.00016 -0.00022 0.45866 D50 -0.03976 0.00003 0.00000 -0.00399 -0.00422 -0.04398 D51 -1.71463 0.00097 0.00000 -0.05278 -0.05282 -1.76744 D52 1.71791 -0.00055 0.00000 0.03824 0.03798 1.75589 D53 -0.85770 0.00067 0.00000 -0.00527 -0.00497 -0.86268 D54 -0.45889 0.00033 0.00000 0.00058 0.00097 -0.45791 D55 -0.00009 0.00000 0.00000 0.00033 0.00034 0.00025 D56 -0.49873 0.00036 0.00000 -0.00382 -0.00366 -0.50239 D57 -2.17359 0.00130 0.00000 -0.05260 -0.05226 -2.22585 D58 1.25894 -0.00022 0.00000 0.03841 0.03854 1.29748 D59 -0.35870 0.00031 0.00000 -0.00062 -0.00048 -0.35917 D60 0.04012 -0.00004 0.00000 0.00524 0.00547 0.04559 D61 0.49892 -0.00036 0.00000 0.00498 0.00484 0.50375 D62 0.00027 0.00000 0.00000 0.00083 0.00084 0.00111 D63 -1.67459 0.00094 0.00000 -0.04795 -0.04776 -1.72235 D64 1.75794 -0.00059 0.00000 0.04307 0.04303 1.80098 D65 -0.00008 0.00000 0.00000 0.00025 0.00025 0.00017 D66 0.39873 -0.00034 0.00000 0.00611 0.00620 0.40493 D67 0.85753 -0.00067 0.00000 0.00586 0.00557 0.86310 D68 0.35889 -0.00031 0.00000 0.00170 0.00157 0.36045 D69 -1.31598 0.00063 0.00000 -0.04708 -0.04703 -1.36301 D70 2.11656 -0.00089 0.00000 0.04394 0.04377 2.16032 D71 -2.11615 0.00088 0.00000 -0.04379 -0.04362 -2.15977 D72 -1.71734 0.00054 0.00000 -0.03794 -0.03767 -1.75501 D73 -1.25854 0.00021 0.00000 -0.03819 -0.03830 -1.29684 D74 -1.75718 0.00057 0.00000 -0.04234 -0.04230 -1.79949 D75 2.85114 0.00151 0.00000 -0.09112 -0.09090 2.76024 D76 0.00049 -0.00001 0.00000 -0.00011 -0.00010 0.00038 D77 1.31628 -0.00063 0.00000 0.04754 0.04747 1.36375 D78 1.71510 -0.00097 0.00000 0.05340 0.05342 1.76852 D79 2.17390 -0.00130 0.00000 0.05314 0.05279 2.22668 D80 1.67525 -0.00094 0.00000 0.04899 0.04879 1.72404 D81 0.00039 0.00000 0.00000 0.00021 0.00019 0.00058 D82 -2.85026 -0.00152 0.00000 0.09123 0.09098 -2.75928 Item Value Threshold Converged? Maximum Force 0.005729 0.000450 NO RMS Force 0.001194 0.000300 NO Maximum Displacement 0.068207 0.001800 NO RMS Displacement 0.015139 0.001200 NO Predicted change in Energy= 3.809638D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407363 1.419535 0.515670 2 1 0 0.086029 1.042946 1.498642 3 1 0 0.276657 2.500607 0.373235 4 6 0 1.247822 0.706297 -0.294492 5 1 0 1.814220 1.220385 -1.087827 6 6 0 1.248279 -0.705546 -0.294411 7 1 0 1.814674 -1.219299 -1.087986 8 6 0 0.408428 -1.419399 0.515832 9 1 0 0.086877 -1.042789 1.498737 10 1 0 0.277986 -2.500504 0.373630 11 6 0 -1.462388 0.683456 -0.244517 12 1 0 -1.972857 1.246160 0.550368 13 1 0 -1.285201 1.243870 -1.173290 14 6 0 -1.461702 -0.684095 -0.244888 15 1 0 -1.283453 -1.244156 -1.173666 16 1 0 -1.971942 -1.247632 0.549541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100594 0.000000 3 H 1.098220 1.851392 0.000000 4 C 1.368007 2.162966 2.146758 0.000000 5 H 2.142454 3.115758 2.477452 1.102032 0.000000 6 C 2.424735 2.760994 3.416023 1.411843 2.158473 7 H 3.393476 3.846636 4.282331 2.158443 2.439684 8 C 2.838934 2.670768 3.924811 2.424828 3.393587 9 H 2.670613 2.085736 3.722691 2.760936 3.846555 10 H 3.924744 3.722706 5.001111 3.416217 4.282626 11 C 2.148410 2.359116 2.589967 2.710767 3.425730 12 H 2.386778 2.275858 2.581729 3.373131 4.126293 13 H 2.397544 3.009960 2.531901 2.734497 3.100687 14 C 2.914981 2.901386 3.680529 3.045845 3.881914 15 H 3.578821 3.774592 4.341669 3.314297 3.959407 16 H 3.574355 3.222233 4.374537 3.859677 4.806984 6 7 8 9 10 6 C 0.000000 7 H 1.102047 0.000000 8 C 1.368003 2.142382 0.000000 9 H 2.162861 3.115699 1.100606 0.000000 10 H 2.147003 2.477745 1.098191 1.851303 0.000000 11 C 3.046232 3.882145 2.915490 2.901564 3.680843 12 H 3.859861 4.807087 3.574481 3.221986 4.374360 13 H 3.315293 3.960265 3.579737 3.775067 4.342447 14 C 2.710519 3.425186 2.148664 2.359446 2.590063 15 H 2.733653 3.099412 2.397410 3.009998 2.531922 16 H 3.372823 4.125622 2.386797 2.276327 2.581241 11 12 13 14 15 11 C 0.000000 12 H 1.099571 0.000000 13 H 1.099126 1.855767 0.000000 14 C 1.367550 2.149324 2.147121 0.000000 15 H 2.147329 3.106323 2.488026 1.099122 0.000000 16 H 2.149249 2.493793 3.106017 1.099562 1.855659 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 0.399666 1.419946 0.516713 2 1 0 0.074130 1.042973 1.498154 3 1 0 0.268428 2.500875 0.373688 4 6 0 1.244720 0.707665 -0.289502 5 1 0 1.814271 1.222405 -1.080153 6 6 0 1.246747 -0.704176 -0.289450 7 1 0 1.817441 -1.217277 -1.080363 8 6 0 0.403889 -1.418985 0.516818 9 1 0 0.077298 -1.042760 1.498207 10 1 0 0.275320 -2.500231 0.373980 11 6 0 -1.465668 0.681807 -0.252278 12 1 0 -1.980497 1.243922 0.540209 13 1 0 -1.284737 1.242444 -1.180194 14 6 0 -1.463459 -0.685741 -0.252676 15 1 0 -1.280220 -1.245578 -1.180617 16 1 0 -1.976803 -1.249868 0.539332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3561588 3.8562037 2.4507510 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2518151001 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.110968811890 A.U. after 13 cycles Convg = 0.8589D-08 -V/T = 1.0052 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 0.009131690 0.005175091 0.005583115 2 1 -0.000114804 -0.000120198 -0.000101370 3 1 0.000645340 0.000658086 0.000246757 4 6 0.001603754 -0.002447800 -0.001224447 5 1 0.000075284 -0.000258186 -0.000129785 6 6 0.001595524 0.002394064 -0.001273156 7 1 0.000089144 0.000260377 -0.000119530 8 6 0.009104349 -0.005093565 0.005607349 9 1 -0.000120350 0.000115221 -0.000101276 10 1 0.000672871 -0.000664204 0.000224930 11 6 -0.011743827 -0.001966294 -0.004626851 12 1 -0.000012120 0.000057392 0.000539923 13 1 0.000430822 0.000213109 -0.000292443 14 6 -0.011766673 0.001926068 -0.004581873 15 1 0.000412465 -0.000181662 -0.000309502 16 1 -0.000003470 -0.000067499 0.000558157 ------------------------------------------------------------------- Cartesian Forces: Max 0.011766673 RMS 0.003626476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003164551 RMS 0.000738754 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 --- -0.01614 0.00085 0.00446 0.00460 0.00551 Eigenvalues --- 0.00723 0.00859 0.01000 0.01132 0.01151 Eigenvalues --- 0.01266 0.01309 0.01596 0.01620 0.02003 Eigenvalues --- 0.02147 0.02318 0.02612 0.02829 0.03707 Eigenvalues --- 0.04204 0.04771 0.05365 0.05578 0.06931 Eigenvalues --- 0.06994 0.08228 0.08919 0.24401 0.24815 Eigenvalues --- 0.27692 0.28123 0.28491 0.28797 0.30282 Eigenvalues --- 0.30407 0.34906 0.35787 0.40861 0.49651 Eigenvalues --- 0.51139 0.70965 Eigenvectors required to have negative eigenvalues: R19 R4 R23 R8 D32 1 0.32996 0.32881 0.24479 0.24335 0.18451 D2 D82 D75 R11 R15 1 -0.18443 -0.17667 0.17649 0.15940 0.15938 RFO step: Lambda0=3.356778147D-03 Lambda=-5.81361366D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.960 Iteration 1 RMS(Cart)= 0.01456845 RMS(Int)= 0.00074013 Iteration 2 RMS(Cart)= 0.00047423 RMS(Int)= 0.00050262 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00050262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07982 -0.00018 0.00000 0.00094 0.00167 2.08149 R2 2.07534 -0.00055 0.00000 0.00108 0.00124 2.07657 R3 2.58516 0.00157 0.00000 0.02785 0.02792 2.61307 R4 4.05991 0.00315 0.00000 -0.10889 -0.10915 3.95075 R5 4.51036 0.00175 0.00000 -0.01806 -0.01827 4.49209 R6 4.53070 0.00171 0.00000 -0.00596 -0.00604 4.52466 R7 4.45808 0.00166 0.00000 0.00845 0.00823 4.46632 R8 4.89433 0.00205 0.00000 -0.09139 -0.09159 4.80274 R9 2.08254 0.00001 0.00000 -0.00058 -0.00058 2.08196 R10 2.66800 -0.00045 0.00000 -0.03171 -0.03145 2.63654 R11 5.12261 0.00199 0.00000 -0.03139 -0.03126 5.09135 R12 5.16745 0.00079 0.00000 0.06060 0.06068 5.22813 R13 2.08257 0.00001 0.00000 -0.00060 -0.00060 2.08197 R14 2.58515 0.00154 0.00000 0.02786 0.02796 2.61311 R15 5.12214 0.00200 0.00000 -0.03083 -0.03070 5.09144 R16 5.16585 0.00078 0.00000 0.06170 0.06181 5.22767 R17 2.07984 -0.00017 0.00000 0.00091 0.00161 2.08145 R18 2.07528 -0.00056 0.00000 0.00112 0.00128 2.07656 R19 4.06039 0.00316 0.00000 -0.10884 -0.10912 3.95126 R20 4.53045 0.00168 0.00000 -0.00502 -0.00508 4.52537 R21 4.51039 0.00176 0.00000 -0.01819 -0.01842 4.49197 R22 4.45871 0.00166 0.00000 0.00764 0.00743 4.46614 R23 4.89451 0.00207 0.00000 -0.09062 -0.09083 4.80368 R24 2.07789 -0.00011 0.00000 0.00137 0.00169 2.07958 R25 2.07705 -0.00031 0.00000 0.00088 0.00107 2.07812 R26 2.58430 0.00176 0.00000 0.03147 0.03121 2.61551 R27 2.07704 -0.00035 0.00000 0.00091 0.00114 2.07818 R28 2.07787 -0.00010 0.00000 0.00139 0.00172 2.07959 A1 2.00194 0.00021 0.00000 -0.00094 -0.00245 1.99949 A2 2.12929 -0.00017 0.00000 -0.01374 -0.01535 2.11393 A3 1.23555 -0.00032 0.00000 0.05019 0.05048 1.28603 A4 1.98011 -0.00080 0.00000 0.05594 0.05588 2.03600 A5 2.10545 0.00050 0.00000 -0.01171 -0.01238 2.09307 A6 1.52548 -0.00017 0.00000 0.00507 0.00538 1.53087 A7 1.46735 -0.00006 0.00000 -0.00109 -0.00081 1.46654 A8 2.19373 -0.00108 0.00000 0.02531 0.02501 2.21873 A9 0.79666 -0.00040 0.00000 0.00232 0.00179 0.79845 A10 2.09310 -0.00030 0.00000 -0.00558 -0.00507 2.08803 A11 2.11945 0.00070 0.00000 -0.00927 -0.00958 2.10987 A12 2.05597 -0.00032 0.00000 0.01432 0.01414 2.07011 A13 2.13064 -0.00016 0.00000 0.01332 0.01280 2.14345 A14 1.72443 0.00000 0.00000 0.01520 0.01540 1.73983 A15 1.56269 0.00022 0.00000 0.00620 0.00617 1.56887 A16 1.76900 0.00013 0.00000 -0.00082 -0.00131 1.76769 A17 2.05591 -0.00032 0.00000 0.01437 0.01417 2.07007 A18 2.11959 0.00070 0.00000 -0.00935 -0.00965 2.10994 A19 1.56256 0.00022 0.00000 0.00604 0.00604 1.56860 A20 1.76880 0.00013 0.00000 -0.00123 -0.00171 1.76709 A21 2.09296 -0.00030 0.00000 -0.00549 -0.00496 2.08800 A22 2.13021 -0.00016 0.00000 0.01396 0.01344 2.14365 A23 1.72392 0.00002 0.00000 0.01591 0.01611 1.74002 A24 2.12910 -0.00016 0.00000 -0.01353 -0.01516 2.11394 A25 2.10590 0.00049 0.00000 -0.01203 -0.01271 2.09319 A26 2.19332 -0.00108 0.00000 0.02560 0.02530 2.21862 A27 2.00182 0.00021 0.00000 -0.00085 -0.00237 1.99945 A28 1.98031 -0.00081 0.00000 0.05543 0.05539 2.03569 A29 1.23596 -0.00033 0.00000 0.04986 0.05014 1.28610 A30 1.46750 -0.00006 0.00000 -0.00059 -0.00030 1.46720 A31 1.52500 -0.00017 0.00000 0.00535 0.00568 1.53067 A32 0.79663 -0.00041 0.00000 0.00226 0.00174 0.79837 A33 1.92013 0.00004 0.00000 0.00016 0.00001 1.92014 A34 0.76141 -0.00042 0.00000 0.00976 0.00937 0.77077 A35 0.87124 -0.00012 0.00000 0.00596 0.00562 0.87686 A36 1.25831 -0.00029 0.00000 0.03890 0.03914 1.29745 A37 2.02737 -0.00073 0.00000 0.04889 0.04889 2.07626 A38 1.72365 0.00019 0.00000 -0.00157 -0.00113 1.72252 A39 0.83277 -0.00002 0.00000 0.01298 0.01293 0.84570 A40 1.34923 -0.00040 0.00000 0.03768 0.03808 1.38731 A41 1.30319 -0.00028 0.00000 0.03695 0.03736 1.34054 A42 2.34807 -0.00025 0.00000 0.00829 0.00834 2.35642 A43 2.06367 -0.00034 0.00000 0.04924 0.04945 2.11312 A44 1.57872 -0.00022 0.00000 -0.00598 -0.00596 1.57276 A45 2.00951 0.00002 0.00000 -0.00135 -0.00381 2.00570 A46 2.10852 0.00042 0.00000 -0.01673 -0.01760 2.09091 A47 2.10547 -0.00008 0.00000 -0.01407 -0.01531 2.09016 A48 0.87121 -0.00012 0.00000 0.00599 0.00566 0.87687 A49 0.83290 -0.00003 0.00000 0.01280 0.01275 0.84565 A50 1.57922 -0.00022 0.00000 -0.00626 -0.00625 1.57297 A51 2.06359 -0.00035 0.00000 0.04908 0.04929 2.11289 A52 1.92043 0.00004 0.00000 -0.00033 -0.00049 1.91994 A53 0.76131 -0.00042 0.00000 0.00974 0.00936 0.77067 A54 1.72354 0.00019 0.00000 -0.00212 -0.00169 1.72185 A55 2.02702 -0.00075 0.00000 0.04944 0.04947 2.07649 A56 1.25847 -0.00029 0.00000 0.03884 0.03908 1.29754 A57 2.34840 -0.00025 0.00000 0.00771 0.00776 2.35615 A58 1.30313 -0.00030 0.00000 0.03749 0.03793 1.34106 A59 1.34870 -0.00039 0.00000 0.03755 0.03795 1.38665 A60 2.10582 -0.00005 0.00000 -0.01416 -0.01541 2.09041 A61 2.10840 0.00042 0.00000 -0.01658 -0.01744 2.09097 A62 2.00934 0.00000 0.00000 -0.00133 -0.00379 2.00556 D1 -2.78312 -0.00102 0.00000 0.08858 0.08817 -2.69495 D2 0.54572 -0.00147 0.00000 0.09038 0.08980 0.63552 D3 0.01841 0.00094 0.00000 -0.00510 -0.00474 0.01367 D4 -2.93593 0.00050 0.00000 -0.00330 -0.00311 -2.93904 D5 1.95809 0.00019 0.00000 0.01406 0.01393 1.97202 D6 -0.99626 -0.00025 0.00000 0.01587 0.01557 -0.98069 D7 2.95773 0.00044 0.00000 -0.00293 -0.00274 2.95499 D8 -0.00009 0.00000 0.00000 0.00048 0.00048 0.00039 D9 0.74893 0.00061 0.00000 -0.02898 -0.02865 0.72028 D10 1.10146 0.00046 0.00000 -0.02630 -0.02620 1.07526 D11 -0.00046 0.00000 0.00000 0.00083 0.00083 0.00038 D12 -2.95827 -0.00043 0.00000 0.00424 0.00405 -2.95422 D13 -2.20925 0.00017 0.00000 -0.02522 -0.02508 -2.23433 D14 -1.85673 0.00002 0.00000 -0.02254 -0.02263 -1.87936 D15 2.20896 -0.00017 0.00000 0.02621 0.02608 2.23503 D16 -0.74886 -0.00060 0.00000 0.02963 0.02929 -0.71957 D17 0.00016 0.00000 0.00000 0.00016 0.00016 0.00033 D18 0.35269 -0.00015 0.00000 0.00284 0.00262 0.35530 D19 1.85657 -0.00003 0.00000 0.02361 0.02370 1.88027 D20 -1.10125 -0.00047 0.00000 0.02702 0.02692 -1.07433 D21 -0.35223 0.00014 0.00000 -0.00244 -0.00221 -0.35444 D22 0.00030 -0.00001 0.00000 0.00024 0.00024 0.00054 D23 -2.37160 0.00015 0.00000 0.02954 0.03024 -2.34136 D24 -1.34003 -0.00036 0.00000 0.03442 0.03472 -1.30530 D25 -1.93946 -0.00009 0.00000 0.02290 0.02234 -1.91712 D26 2.14725 -0.00030 0.00000 0.02743 0.02754 2.17480 D27 1.76401 0.00045 0.00000 0.00180 0.00238 1.76639 D28 2.79558 -0.00006 0.00000 0.00668 0.00686 2.80245 D29 2.19615 0.00021 0.00000 -0.00484 -0.00552 2.19063 D30 -0.00033 0.00000 0.00000 -0.00032 -0.00031 -0.00064 D31 1.02898 0.00066 0.00000 -0.02678 -0.02752 1.00147 D32 -0.54554 0.00147 0.00000 -0.09040 -0.08983 -0.63537 D33 2.93563 -0.00050 0.00000 0.00352 0.00332 2.93895 D34 0.99663 0.00025 0.00000 -0.01604 -0.01574 0.98088 D35 2.78367 0.00102 0.00000 -0.08896 -0.08855 2.69512 D36 -0.01834 -0.00094 0.00000 0.00496 0.00460 -0.01375 D37 -1.95735 -0.00020 0.00000 -0.01459 -0.01447 -1.97182 D38 -1.76410 -0.00046 0.00000 -0.00195 -0.00252 -1.76662 D39 -2.79549 0.00006 0.00000 -0.00687 -0.00706 -2.80255 D40 -0.00033 0.00000 0.00000 -0.00032 -0.00031 -0.00064 D41 -2.19697 -0.00022 0.00000 0.00425 0.00494 -2.19203 D42 2.37186 -0.00015 0.00000 -0.02987 -0.03057 2.34129 D43 1.34047 0.00036 0.00000 -0.03479 -0.03510 1.30537 D44 -2.14755 0.00030 0.00000 -0.02823 -0.02836 -2.17591 D45 1.93899 0.00009 0.00000 -0.02367 -0.02311 1.91588 D46 1.94115 -0.00043 0.00000 0.00330 0.00396 1.94511 D47 -0.40427 -0.00003 0.00000 -0.00483 -0.00483 -0.40910 D48 0.00049 0.00000 0.00000 0.00021 0.00021 0.00071 D49 0.45866 -0.00022 0.00000 0.00030 -0.00008 0.45858 D50 -0.04398 -0.00007 0.00000 -0.00443 -0.00473 -0.04871 D51 -1.76744 0.00066 0.00000 -0.05451 -0.05444 -1.82189 D52 1.75589 -0.00045 0.00000 0.04443 0.04409 1.79998 D53 -0.86268 0.00018 0.00000 -0.00493 -0.00454 -0.86721 D54 -0.45791 0.00021 0.00000 0.00011 0.00051 -0.45741 D55 0.00025 0.00000 0.00000 0.00020 0.00021 0.00046 D56 -0.50239 0.00014 0.00000 -0.00453 -0.00443 -0.50683 D57 -2.22585 0.00087 0.00000 -0.05461 -0.05415 -2.28000 D58 1.29748 -0.00024 0.00000 0.04433 0.04438 1.34186 D59 -0.35917 0.00004 0.00000 -0.00004 0.00026 -0.35891 D60 0.04559 0.00006 0.00000 0.00501 0.00531 0.05089 D61 0.50375 -0.00015 0.00000 0.00510 0.00501 0.50876 D62 0.00111 -0.00001 0.00000 0.00036 0.00037 0.00147 D63 -1.72235 0.00072 0.00000 -0.04971 -0.04935 -1.77170 D64 1.80098 -0.00039 0.00000 0.04923 0.04918 1.85016 D65 0.00017 0.00000 0.00000 0.00016 0.00016 0.00033 D66 0.40493 0.00003 0.00000 0.00521 0.00520 0.41014 D67 0.86310 -0.00019 0.00000 0.00530 0.00491 0.86801 D68 0.36045 -0.00004 0.00000 0.00056 0.00026 0.36072 D69 -1.36301 0.00069 0.00000 -0.04951 -0.04945 -1.41246 D70 2.16032 -0.00042 0.00000 0.04943 0.04908 2.20940 D71 -2.15977 0.00042 0.00000 -0.04944 -0.04909 -2.20886 D72 -1.75501 0.00044 0.00000 -0.04440 -0.04405 -1.79906 D73 -1.29684 0.00023 0.00000 -0.04431 -0.04435 -1.34119 D74 -1.79949 0.00037 0.00000 -0.04905 -0.04899 -1.84848 D75 2.76024 0.00110 0.00000 -0.09912 -0.09871 2.66153 D76 0.00038 -0.00001 0.00000 -0.00018 -0.00017 0.00021 D77 1.36375 -0.00068 0.00000 0.04967 0.04959 1.41335 D78 1.76852 -0.00066 0.00000 0.05471 0.05464 1.82315 D79 2.22668 -0.00087 0.00000 0.05481 0.05434 2.28102 D80 1.72404 -0.00072 0.00000 0.05007 0.04970 1.77373 D81 0.00058 0.00001 0.00000 -0.00001 -0.00002 0.00056 D82 -2.75928 -0.00110 0.00000 0.09893 0.09851 -2.66076 Item Value Threshold Converged? Maximum Force 0.003165 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.055984 0.001800 NO RMS Displacement 0.014663 0.001200 NO Predicted change in Energy= 1.642718D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382696 1.407598 0.505455 2 1 0 0.115654 1.048669 1.511988 3 1 0 0.258772 2.489531 0.358526 4 6 0 1.256252 0.697956 -0.297905 5 1 0 1.833664 1.225570 -1.073802 6 6 0 1.256809 -0.697242 -0.297639 7 1 0 1.834949 -1.224659 -1.073137 8 6 0 0.383531 -1.407365 0.505633 9 1 0 0.115681 -1.048264 1.511869 10 1 0 0.260429 -2.489436 0.359064 11 6 0 -1.437202 0.691691 -0.233639 12 1 0 -1.987998 1.238055 0.546831 13 1 0 -1.309923 1.237968 -1.179530 14 6 0 -1.436714 -0.692377 -0.234260 15 1 0 -1.308537 -1.237972 -1.180459 16 1 0 -1.987274 -1.239886 0.545583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101475 0.000000 3 H 1.098874 1.851226 0.000000 4 C 1.382780 2.167873 2.153046 0.000000 5 H 2.152324 3.109527 2.475772 1.101725 0.000000 6 C 2.416482 2.761375 3.403256 1.395198 2.152300 7 H 3.395551 3.847969 4.281261 2.152283 2.450229 8 C 2.814963 2.667697 3.901666 2.416544 3.395562 9 H 2.667475 2.096933 3.723797 2.761424 3.848049 10 H 3.901699 3.724028 4.978967 3.403342 4.281290 11 C 2.090649 2.363473 2.541498 2.694228 3.418986 12 H 2.377109 2.322229 2.578687 3.395651 4.151110 13 H 2.394349 3.051618 2.528404 2.766609 3.145389 14 C 2.875295 2.913840 3.653847 3.031359 3.883133 15 H 3.563933 3.808716 4.326570 3.332395 3.994227 16 H 3.553525 3.254801 4.357552 3.871325 4.827054 6 7 8 9 10 6 C 0.000000 7 H 1.101731 0.000000 8 C 1.382799 2.152327 0.000000 9 H 2.167881 3.109542 1.101457 0.000000 10 H 2.153136 2.475879 1.098870 1.851186 0.000000 11 C 3.031654 3.883829 2.875348 2.913020 3.654151 12 H 3.871341 4.827440 3.553040 3.253309 4.357163 13 H 3.333299 3.995756 3.564456 3.808258 4.327449 14 C 2.694273 3.419184 2.090919 2.363377 2.541997 15 H 2.766363 3.145346 2.394722 3.051724 2.529417 16 H 3.395521 4.150889 2.377049 2.322251 2.578436 11 12 13 14 15 11 C 0.000000 12 H 1.100465 0.000000 13 H 1.099695 1.854753 0.000000 14 C 1.384068 2.154201 2.153100 0.000000 15 H 2.153281 3.094496 2.475940 1.099726 0.000000 16 H 2.154242 2.477942 3.094282 1.100472 1.854699 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 0.369870 1.407773 0.509940 2 1 0 0.090253 1.048683 1.512994 3 1 0 0.247228 2.489639 0.361455 4 6 0 1.253956 0.698622 -0.282257 5 1 0 1.840894 1.226565 -1.050748 6 6 0 1.255277 -0.696575 -0.281995 7 1 0 1.843517 -1.223662 -1.050086 8 6 0 0.372250 -1.407189 0.510106 9 1 0 0.091435 -1.048250 1.512859 10 1 0 0.251615 -2.489326 0.361977 11 6 0 -1.440093 0.690877 -0.252232 12 1 0 -2.001065 1.236926 0.521178 13 1 0 -1.301102 1.237237 -1.196425 14 6 0 -1.438837 -0.693190 -0.252857 15 1 0 -1.298344 -1.238701 -1.197355 16 1 0 -1.998963 -1.241014 0.519921 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4026982 3.9049557 2.4785756 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4677768946 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111285596706 A.U. after 13 cycles Convg = 0.4734D-08 -V/T = 1.0052 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 -0.010923418 0.001254941 0.001350586 2 1 0.000890921 0.000184397 0.000349096 3 1 0.000739865 0.000578615 0.000262530 4 6 0.004266907 -0.007370529 -0.004251086 5 1 0.000501543 -0.000024341 0.000327178 6 6 0.004244084 0.007335980 -0.004259795 7 1 0.000492490 0.000023876 0.000323469 8 6 -0.010898383 -0.001224421 0.001330002 9 1 0.000894942 -0.000182850 0.000363993 10 1 0.000740456 -0.000570224 0.000250685 11 6 0.005845627 0.010497298 0.002563684 12 1 -0.000928237 -0.000099138 0.000088273 13 1 -0.000398994 0.000050390 -0.000693200 14 6 0.005859566 -0.010540221 0.002581789 15 1 -0.000400009 -0.000018431 -0.000676005 16 1 -0.000927361 0.000104660 0.000088801 ------------------------------------------------------------------- Cartesian Forces: Max 0.010923418 RMS 0.003915521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008051050 RMS 0.001065459 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 --- -0.03741 0.00085 0.00446 0.00480 0.00569 Eigenvalues --- 0.00723 0.00858 0.00999 0.01126 0.01171 Eigenvalues --- 0.01265 0.01308 0.01595 0.01878 0.01970 Eigenvalues --- 0.02161 0.02310 0.02609 0.02831 0.03700 Eigenvalues --- 0.04199 0.04766 0.05352 0.05569 0.06910 Eigenvalues --- 0.06986 0.08191 0.08897 0.24326 0.24748 Eigenvalues --- 0.27607 0.28111 0.28467 0.28711 0.30235 Eigenvalues --- 0.30343 0.34879 0.35786 0.40253 0.49612 Eigenvalues --- 0.51084 0.70593 Eigenvectors required to have negative eigenvalues: R19 R4 R23 R8 D32 1 0.33456 0.33268 0.21340 0.21109 0.18227 D2 D82 D75 D35 D1 1 -0.18189 -0.16886 0.16874 0.15619 -0.15566 RFO step: Lambda0=1.289421129D-03 Lambda=-4.54562875D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00793930 RMS(Int)= 0.00010552 Iteration 2 RMS(Cart)= 0.00008223 RMS(Int)= 0.00005871 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08149 -0.00016 0.00000 -0.00160 -0.00148 2.08000 R2 2.07657 0.00059 0.00000 0.00011 0.00010 2.07667 R3 2.61307 0.00556 0.00000 -0.00282 -0.00286 2.61021 R4 3.95075 -0.00236 0.00000 0.05900 0.05898 4.00974 R5 4.49209 -0.00127 0.00000 0.03084 0.03085 4.52294 R6 4.52466 -0.00089 0.00000 0.01648 0.01648 4.54115 R7 4.46632 -0.00032 0.00000 0.00653 0.00648 4.47280 R8 4.80274 -0.00045 0.00000 0.07396 0.07394 4.87668 R9 2.08196 0.00002 0.00000 0.00031 0.00031 2.08227 R10 2.63654 -0.00298 0.00000 0.00504 0.00504 2.64158 R11 5.09135 0.00032 0.00000 0.03718 0.03719 5.12855 R12 5.22813 0.00070 0.00000 0.00130 0.00130 5.22943 R13 2.08197 0.00002 0.00000 0.00031 0.00031 2.08228 R14 2.61311 0.00549 0.00000 -0.00287 -0.00291 2.61021 R15 5.09144 0.00033 0.00000 0.03717 0.03718 5.12862 R16 5.22767 0.00064 0.00000 0.00166 0.00166 5.22933 R17 2.08145 -0.00017 0.00000 -0.00155 -0.00143 2.08002 R18 2.07656 0.00063 0.00000 0.00012 0.00010 2.07666 R19 3.95126 -0.00239 0.00000 0.05861 0.05859 4.00985 R20 4.52537 -0.00082 0.00000 0.01585 0.01586 4.54123 R21 4.49197 -0.00128 0.00000 0.03122 0.03123 4.52321 R22 4.46614 -0.00033 0.00000 0.00684 0.00679 4.47293 R23 4.80368 -0.00049 0.00000 0.07298 0.07297 4.87665 R24 2.07958 0.00117 0.00000 -0.00020 -0.00019 2.07938 R25 2.07812 0.00050 0.00000 -0.00004 -0.00001 2.07811 R26 2.61551 0.00805 0.00000 -0.00367 -0.00367 2.61184 R27 2.07818 0.00047 0.00000 -0.00012 -0.00009 2.07809 R28 2.07959 0.00116 0.00000 -0.00021 -0.00021 2.07938 A1 1.99949 0.00035 0.00000 0.00299 0.00297 2.00246 A2 2.11393 -0.00062 0.00000 0.00307 0.00292 2.11685 A3 1.28603 0.00072 0.00000 -0.02116 -0.02119 1.26484 A4 2.03600 0.00125 0.00000 -0.02540 -0.02544 2.01056 A5 2.09307 -0.00019 0.00000 0.00139 0.00136 2.09443 A6 1.53087 0.00072 0.00000 0.01308 0.01310 1.54396 A7 1.46654 0.00051 0.00000 0.01385 0.01387 1.48041 A8 2.21873 -0.00020 0.00000 -0.00969 -0.00969 2.20904 A9 0.79845 0.00060 0.00000 -0.00287 -0.00293 0.79552 A10 2.08803 -0.00001 0.00000 0.00020 0.00019 2.08822 A11 2.10987 0.00066 0.00000 0.00623 0.00618 2.11605 A12 2.07011 -0.00061 0.00000 -0.00448 -0.00448 2.06563 A13 2.14345 0.00002 0.00000 0.00472 0.00470 2.14815 A14 1.73983 -0.00003 0.00000 0.00554 0.00559 1.74542 A15 1.56887 0.00109 0.00000 -0.00098 -0.00098 1.56789 A16 1.76769 0.00096 0.00000 0.00056 0.00050 1.76819 A17 2.07007 -0.00059 0.00000 -0.00445 -0.00446 2.06561 A18 2.10994 0.00059 0.00000 0.00619 0.00614 2.11608 A19 1.56860 0.00107 0.00000 -0.00070 -0.00069 1.56791 A20 1.76709 0.00090 0.00000 0.00112 0.00106 1.76815 A21 2.08800 0.00002 0.00000 0.00021 0.00020 2.08820 A22 2.14365 0.00002 0.00000 0.00447 0.00445 2.14810 A23 1.74002 -0.00002 0.00000 0.00530 0.00535 1.74538 A24 2.11394 -0.00057 0.00000 0.00305 0.00290 2.11684 A25 2.09319 -0.00025 0.00000 0.00132 0.00128 2.09447 A26 2.21862 -0.00015 0.00000 -0.00960 -0.00960 2.20902 A27 1.99945 0.00035 0.00000 0.00301 0.00300 2.00245 A28 2.03569 0.00126 0.00000 -0.02509 -0.02511 2.01058 A29 1.28610 0.00073 0.00000 -0.02112 -0.02115 1.26496 A30 1.46720 0.00055 0.00000 0.01319 0.01321 1.48041 A31 1.53067 0.00071 0.00000 0.01312 0.01314 1.54381 A32 0.79837 0.00063 0.00000 -0.00284 -0.00290 0.79547 A33 1.92014 -0.00011 0.00000 -0.00090 -0.00093 1.91922 A34 0.77077 0.00025 0.00000 -0.00787 -0.00791 0.76287 A35 0.87686 0.00096 0.00000 -0.00530 -0.00532 0.87154 A36 1.29745 0.00018 0.00000 -0.01073 -0.01074 1.28671 A37 2.07626 0.00057 0.00000 -0.02045 -0.02048 2.05578 A38 1.72252 -0.00016 0.00000 -0.00005 0.00004 1.72256 A39 0.84570 0.00117 0.00000 -0.00982 -0.00975 0.83595 A40 1.38731 0.00029 0.00000 -0.00701 -0.00702 1.38029 A41 1.34054 0.00035 0.00000 -0.01229 -0.01231 1.32823 A42 2.35642 -0.00003 0.00000 -0.00913 -0.00905 2.34736 A43 2.11312 0.00139 0.00000 -0.01619 -0.01614 2.09698 A44 1.57276 -0.00109 0.00000 0.00098 0.00098 1.57373 A45 2.00570 0.00024 0.00000 0.00589 0.00561 2.01131 A46 2.09091 -0.00006 0.00000 0.00394 0.00380 2.09471 A47 2.09016 -0.00040 0.00000 0.00506 0.00489 2.09504 A48 0.87687 0.00096 0.00000 -0.00532 -0.00534 0.87152 A49 0.84565 0.00115 0.00000 -0.00977 -0.00970 0.83596 A50 1.57297 -0.00108 0.00000 0.00070 0.00069 1.57366 A51 2.11289 0.00138 0.00000 -0.01585 -0.01581 2.09707 A52 1.91994 -0.00014 0.00000 -0.00088 -0.00091 1.91903 A53 0.77067 0.00026 0.00000 -0.00777 -0.00780 0.76286 A54 1.72185 -0.00018 0.00000 0.00035 0.00044 1.72229 A55 2.07649 0.00064 0.00000 -0.02069 -0.02071 2.05578 A56 1.29754 0.00019 0.00000 -0.01066 -0.01066 1.28688 A57 2.35615 -0.00004 0.00000 -0.00903 -0.00895 2.34720 A58 1.34106 0.00044 0.00000 -0.01277 -0.01278 1.32828 A59 1.38665 0.00030 0.00000 -0.00636 -0.00637 1.38028 A60 2.09041 -0.00054 0.00000 0.00493 0.00474 2.09515 A61 2.09097 -0.00006 0.00000 0.00386 0.00373 2.09470 A62 2.00556 0.00036 0.00000 0.00596 0.00570 2.01126 D1 -2.69495 0.00049 0.00000 -0.02275 -0.02272 -2.71767 D2 0.63552 0.00039 0.00000 -0.03426 -0.03427 0.60125 D3 0.01367 -0.00066 0.00000 -0.00207 -0.00206 0.01162 D4 -2.93904 -0.00077 0.00000 -0.01358 -0.01361 -2.95265 D5 1.97202 0.00009 0.00000 0.01081 0.01075 1.98277 D6 -0.98069 -0.00002 0.00000 -0.00070 -0.00080 -0.98149 D7 2.95499 0.00017 0.00000 0.01153 0.01153 2.96652 D8 0.00039 0.00000 0.00000 -0.00034 -0.00034 0.00005 D9 0.72028 -0.00035 0.00000 0.00846 0.00849 0.72877 D10 1.07526 -0.00016 0.00000 0.00615 0.00615 1.08140 D11 0.00038 0.00000 0.00000 -0.00035 -0.00035 0.00002 D12 -2.95422 -0.00017 0.00000 -0.01222 -0.01222 -2.96645 D13 -2.23433 -0.00051 0.00000 -0.00342 -0.00340 -2.23773 D14 -1.87936 -0.00032 0.00000 -0.00573 -0.00574 -1.88509 D15 2.23503 0.00051 0.00000 0.00281 0.00279 2.23782 D16 -0.71957 0.00035 0.00000 -0.00906 -0.00908 -0.72865 D17 0.00033 0.00000 0.00000 -0.00026 -0.00026 0.00007 D18 0.35530 0.00019 0.00000 -0.00257 -0.00260 0.35271 D19 1.88027 0.00034 0.00000 0.00494 0.00495 1.88522 D20 -1.07433 0.00018 0.00000 -0.00693 -0.00692 -1.08126 D21 -0.35444 -0.00017 0.00000 0.00188 0.00190 -0.35253 D22 0.00054 0.00002 0.00000 -0.00044 -0.00044 0.00010 D23 -2.34136 0.00064 0.00000 -0.00390 -0.00379 -2.34515 D24 -1.30530 -0.00005 0.00000 -0.00778 -0.00777 -1.31307 D25 -1.91712 -0.00020 0.00000 -0.00524 -0.00534 -1.92245 D26 2.17480 0.00009 0.00000 -0.00387 -0.00389 2.17091 D27 1.76639 0.00056 0.00000 0.00046 0.00059 1.76698 D28 2.80245 -0.00013 0.00000 -0.00342 -0.00339 2.79906 D29 2.19063 -0.00028 0.00000 -0.00088 -0.00095 2.18968 D30 -0.00064 0.00000 0.00000 0.00050 0.00050 -0.00014 D31 1.00147 -0.00035 0.00000 0.01238 0.01227 1.01373 D32 -0.63537 -0.00041 0.00000 0.03412 0.03413 -0.60124 D33 2.93895 0.00077 0.00000 0.01360 0.01363 2.95258 D34 0.98088 0.00008 0.00000 0.00066 0.00076 0.98165 D35 2.69512 -0.00052 0.00000 0.02262 0.02259 2.71771 D36 -0.01375 0.00067 0.00000 0.00210 0.00209 -0.01166 D37 -1.97182 -0.00003 0.00000 -0.01084 -0.01078 -1.98260 D38 -1.76662 -0.00052 0.00000 -0.00023 -0.00036 -1.76698 D39 -2.80255 0.00014 0.00000 0.00352 0.00348 -2.79907 D40 -0.00064 0.00000 0.00000 0.00050 0.00050 -0.00014 D41 -2.19203 0.00028 0.00000 0.00203 0.00210 -2.18993 D42 2.34129 -0.00062 0.00000 0.00398 0.00388 2.34517 D43 1.30537 0.00004 0.00000 0.00774 0.00772 1.31309 D44 -2.17591 -0.00010 0.00000 0.00471 0.00474 -2.17117 D45 1.91588 0.00018 0.00000 0.00625 0.00634 1.92222 D46 1.94511 -0.00019 0.00000 -0.00240 -0.00233 1.94278 D47 -0.40910 -0.00083 0.00000 0.00394 0.00390 -0.40519 D48 0.00071 0.00000 0.00000 -0.00056 -0.00056 0.00015 D49 0.45858 -0.00004 0.00000 -0.00139 -0.00147 0.45711 D50 -0.04871 -0.00031 0.00000 0.00050 0.00047 -0.04824 D51 -1.82189 -0.00037 0.00000 0.02269 0.02267 -1.79922 D52 1.79998 0.00008 0.00000 -0.01339 -0.01345 1.78652 D53 -0.86721 -0.00078 0.00000 0.00494 0.00498 -0.86224 D54 -0.45741 0.00004 0.00000 0.00044 0.00051 -0.45690 D55 0.00046 0.00000 0.00000 -0.00039 -0.00039 0.00007 D56 -0.50683 -0.00027 0.00000 0.00150 0.00155 -0.50528 D57 -2.28000 -0.00033 0.00000 0.02369 0.02374 -2.25626 D58 1.34186 0.00012 0.00000 -0.01239 -0.01238 1.32948 D59 -0.35891 -0.00052 0.00000 0.00226 0.00226 -0.35665 D60 0.05089 0.00031 0.00000 -0.00224 -0.00221 0.04869 D61 0.50876 0.00026 0.00000 -0.00307 -0.00311 0.50565 D62 0.00147 -0.00001 0.00000 -0.00118 -0.00117 0.00030 D63 -1.77170 -0.00007 0.00000 0.02101 0.02103 -1.75068 D64 1.85016 0.00038 0.00000 -0.01507 -0.01510 1.83506 D65 0.00033 0.00000 0.00000 -0.00026 -0.00026 0.00007 D66 0.41014 0.00082 0.00000 -0.00476 -0.00472 0.40541 D67 0.86801 0.00078 0.00000 -0.00559 -0.00563 0.86238 D68 0.36072 0.00051 0.00000 -0.00370 -0.00369 0.35703 D69 -1.41246 0.00045 0.00000 0.01849 0.01851 -1.39395 D70 2.20940 0.00090 0.00000 -0.01759 -0.01761 2.19179 D71 -2.20886 -0.00090 0.00000 0.01725 0.01727 -2.19159 D72 -1.79906 -0.00007 0.00000 0.01275 0.01281 -1.78625 D73 -1.34119 -0.00012 0.00000 0.01192 0.01190 -1.32928 D74 -1.84848 -0.00038 0.00000 0.01381 0.01384 -1.83464 D75 2.66153 -0.00045 0.00000 0.03600 0.03604 2.69757 D76 0.00021 0.00000 0.00000 -0.00008 -0.00008 0.00013 D77 1.41335 -0.00044 0.00000 -0.01908 -0.01910 1.39425 D78 1.82315 0.00039 0.00000 -0.02358 -0.02357 1.79959 D79 2.28102 0.00034 0.00000 -0.02442 -0.02447 2.25656 D80 1.77373 0.00008 0.00000 -0.02252 -0.02253 1.75120 D81 0.00056 0.00001 0.00000 -0.00033 -0.00033 0.00022 D82 -2.66076 0.00046 0.00000 -0.03642 -0.03646 -2.69722 Item Value Threshold Converged? Maximum Force 0.008051 0.000450 NO RMS Force 0.001065 0.000300 NO Maximum Displacement 0.042928 0.001800 NO RMS Displacement 0.007939 0.001200 NO Predicted change in Energy= 4.367803D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392897 1.415476 0.507090 2 1 0 0.105039 1.048656 1.504136 3 1 0 0.281489 2.499626 0.366227 4 6 0 1.256200 0.699371 -0.299009 5 1 0 1.838574 1.222818 -1.074255 6 6 0 1.256646 -0.698495 -0.298997 7 1 0 1.839379 -1.221574 -1.074225 8 6 0 0.393778 -1.415164 0.507060 9 1 0 0.105625 -1.048518 1.504093 10 1 0 0.283009 -2.499377 0.366187 11 6 0 -1.457003 0.690612 -0.237719 12 1 0 -1.993781 1.240837 0.549630 13 1 0 -1.311099 1.241239 -1.178377 14 6 0 -1.456606 -0.691516 -0.237901 15 1 0 -1.310185 -1.241913 -1.178602 16 1 0 -1.993172 -1.242243 0.549242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100691 0.000000 3 H 1.098925 1.852374 0.000000 4 C 1.381265 2.167603 2.152561 0.000000 5 H 2.151221 3.111845 2.475832 1.101891 0.000000 6 C 2.421717 2.762249 3.409022 1.397866 2.152002 7 H 3.398073 3.848353 4.283603 2.151996 2.444392 8 C 2.830641 2.673563 3.918932 2.421730 3.398080 9 H 2.673538 2.097173 3.730281 2.762266 3.848371 10 H 3.918929 3.730300 4.999003 3.409043 4.283619 11 C 2.121862 2.366903 2.580627 2.713909 3.441492 12 H 2.393437 2.313669 2.606729 3.402315 4.162244 13 H 2.403073 3.039476 2.550622 2.767297 3.151447 14 C 2.900877 2.915754 3.683657 3.049199 3.901587 15 H 3.578235 3.800875 4.349602 3.335956 4.000060 16 H 3.571915 3.250005 4.382826 3.879151 4.836791 6 7 8 9 10 6 C 0.000000 7 H 1.101893 0.000000 8 C 1.381261 2.151209 0.000000 9 H 2.167602 3.111845 1.100699 0.000000 10 H 2.152583 2.475854 1.098923 1.852374 0.000000 11 C 3.049142 3.901580 2.900756 2.915525 3.683528 12 H 3.878976 4.836681 3.571638 3.249561 4.382536 13 H 3.336045 4.000225 3.578238 3.800755 4.349605 14 C 2.713949 3.441499 2.121923 2.366972 2.580610 15 H 2.767243 3.151358 2.403115 3.039535 2.550658 16 H 3.402424 4.162273 2.393577 2.313918 2.606702 11 12 13 14 15 11 C 0.000000 12 H 1.100362 0.000000 13 H 1.099689 1.857973 0.000000 14 C 1.382128 2.154704 2.154347 0.000000 15 H 2.154407 3.101313 2.483153 1.099680 0.000000 16 H 2.154696 2.483081 3.101222 1.100362 1.857933 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 0.385211 1.415242 0.511354 2 1 0 0.087319 1.048629 1.505524 3 1 0 0.275830 2.499451 0.369361 4 6 0 1.256005 0.698601 -0.286166 5 1 0 1.846303 1.221678 -1.055648 6 6 0 1.255636 -0.699265 -0.286102 7 1 0 1.845681 -1.222714 -1.055527 8 6 0 0.384441 -1.415399 0.511429 9 1 0 0.086681 -1.048544 1.505559 10 1 0 0.274435 -2.499552 0.369507 11 6 0 -1.457675 0.691427 -0.251642 12 1 0 -2.001871 1.241996 0.530356 13 1 0 -1.302178 1.241931 -1.190833 14 6 0 -1.458083 -0.690701 -0.251772 15 1 0 -1.302711 -1.241222 -1.190964 16 1 0 -2.002708 -1.241084 0.530059 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3753760 3.8528772 2.4502730 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1699268070 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111652468259 A.U. after 13 cycles Convg = 0.4601D-08 -V/T = 1.0052 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 0.000770275 0.000146757 0.000240686 2 1 -0.000037306 -0.000061420 0.000013459 3 1 -0.000102544 -0.000053295 -0.000043431 4 6 -0.000110162 0.000411375 0.000133901 5 1 -0.000070861 -0.000004100 -0.000057557 6 6 -0.000107939 -0.000416776 0.000125323 7 1 -0.000070947 0.000004105 -0.000057852 8 6 0.000758931 -0.000144015 0.000247551 9 1 -0.000037959 0.000059640 0.000007746 10 1 -0.000097630 0.000052801 -0.000043785 11 6 -0.000819598 -0.000234498 -0.000374720 12 1 0.000220663 -0.000034295 0.000015703 13 1 0.000143081 -0.000004397 0.000066213 14 6 -0.000806628 0.000234034 -0.000352638 15 1 0.000139992 0.000010997 0.000058687 16 1 0.000228633 0.000033087 0.000020714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819598 RMS 0.000275251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000290479 RMS 0.000058057 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04240 0.00086 0.00446 0.00477 0.00596 Eigenvalues --- 0.00723 0.00859 0.01000 0.01164 0.01174 Eigenvalues --- 0.01265 0.01308 0.01596 0.01845 0.02038 Eigenvalues --- 0.02163 0.02313 0.02611 0.02832 0.03703 Eigenvalues --- 0.04199 0.04768 0.05358 0.05574 0.06919 Eigenvalues --- 0.06989 0.08208 0.08907 0.24365 0.24782 Eigenvalues --- 0.27650 0.28117 0.28480 0.28750 0.30254 Eigenvalues --- 0.30361 0.34881 0.35787 0.40277 0.49630 Eigenvalues --- 0.51100 0.70596 Eigenvectors required to have negative eigenvalues: R19 R4 R23 R8 D32 1 0.33446 0.33272 0.21016 0.20781 0.18203 D2 D82 D75 D35 D1 1 -0.18165 -0.17068 0.17033 0.15518 -0.15469 RFO step: Lambda0=8.874053543D-06 Lambda=-4.48995777D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00136102 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08000 0.00002 0.00000 0.00021 0.00021 2.08022 R2 2.07667 -0.00005 0.00000 -0.00005 -0.00005 2.07662 R3 2.61021 -0.00016 0.00000 0.00097 0.00097 2.61119 R4 4.00974 0.00022 0.00000 -0.00490 -0.00490 4.00484 R5 4.52294 0.00005 0.00000 -0.00556 -0.00556 4.51738 R6 4.54115 0.00008 0.00000 -0.00049 -0.00049 4.54066 R7 4.47280 0.00010 0.00000 0.00416 0.00416 4.47696 R8 4.87668 0.00003 0.00000 -0.00820 -0.00820 4.86848 R9 2.08227 0.00000 0.00000 -0.00009 -0.00009 2.08219 R10 2.64158 0.00029 0.00000 -0.00069 -0.00069 2.64090 R11 5.12855 0.00006 0.00000 -0.00493 -0.00493 5.12361 R12 5.22943 -0.00004 0.00000 -0.00264 -0.00264 5.22680 R13 2.08228 0.00000 0.00000 -0.00009 -0.00009 2.08219 R14 2.61021 -0.00016 0.00000 0.00097 0.00097 2.61118 R15 5.12862 0.00006 0.00000 -0.00502 -0.00502 5.12360 R16 5.22933 -0.00004 0.00000 -0.00269 -0.00269 5.22664 R17 2.08002 0.00002 0.00000 0.00019 0.00019 2.08021 R18 2.07666 -0.00005 0.00000 -0.00005 -0.00005 2.07662 R19 4.00985 0.00022 0.00000 -0.00491 -0.00491 4.00494 R20 4.54123 0.00008 0.00000 -0.00060 -0.00060 4.54063 R21 4.52321 0.00005 0.00000 -0.00577 -0.00577 4.51744 R22 4.47293 0.00010 0.00000 0.00409 0.00409 4.47702 R23 4.87665 0.00003 0.00000 -0.00803 -0.00804 4.86861 R24 2.07938 -0.00013 0.00000 -0.00022 -0.00022 2.07916 R25 2.07811 -0.00006 0.00000 -0.00009 -0.00009 2.07802 R26 2.61184 -0.00012 0.00000 0.00131 0.00131 2.61316 R27 2.07809 -0.00006 0.00000 -0.00008 -0.00008 2.07801 R28 2.07938 -0.00013 0.00000 -0.00022 -0.00022 2.07916 A1 2.00246 0.00002 0.00000 0.00021 0.00021 2.00268 A2 2.11685 0.00001 0.00000 -0.00065 -0.00065 2.11620 A3 1.26484 -0.00003 0.00000 0.00414 0.00414 1.26898 A4 2.01056 -0.00007 0.00000 0.00464 0.00464 2.01520 A5 2.09443 0.00002 0.00000 -0.00015 -0.00015 2.09427 A6 1.54396 -0.00006 0.00000 -0.00221 -0.00221 1.54175 A7 1.48041 -0.00006 0.00000 -0.00199 -0.00199 1.47842 A8 2.20904 -0.00005 0.00000 -0.00002 -0.00002 2.20902 A9 0.79552 -0.00005 0.00000 0.00063 0.00063 0.79615 A10 2.08822 -0.00001 0.00000 -0.00011 -0.00011 2.08811 A11 2.11605 -0.00002 0.00000 -0.00093 -0.00093 2.11513 A12 2.06563 0.00003 0.00000 0.00078 0.00077 2.06640 A13 2.14815 -0.00003 0.00000 -0.00227 -0.00227 2.14588 A14 1.74542 -0.00002 0.00000 -0.00251 -0.00251 1.74291 A15 1.56789 -0.00004 0.00000 0.00022 0.00022 1.56811 A16 1.76819 -0.00004 0.00000 0.00010 0.00010 1.76829 A17 2.06561 0.00003 0.00000 0.00078 0.00078 2.06640 A18 2.11608 -0.00002 0.00000 -0.00094 -0.00095 2.11513 A19 1.56791 -0.00004 0.00000 0.00017 0.00017 1.56807 A20 1.76815 -0.00003 0.00000 0.00011 0.00011 1.76826 A21 2.08820 -0.00001 0.00000 -0.00009 -0.00009 2.08811 A22 2.14810 -0.00003 0.00000 -0.00222 -0.00222 2.14588 A23 1.74538 -0.00002 0.00000 -0.00247 -0.00247 1.74290 A24 2.11684 0.00001 0.00000 -0.00064 -0.00064 2.11620 A25 2.09447 0.00002 0.00000 -0.00019 -0.00019 2.09428 A26 2.20902 -0.00005 0.00000 -0.00005 -0.00005 2.20896 A27 2.00245 0.00002 0.00000 0.00022 0.00023 2.00268 A28 2.01058 -0.00007 0.00000 0.00461 0.00461 2.01519 A29 1.26496 -0.00003 0.00000 0.00402 0.00402 1.26898 A30 1.48041 -0.00006 0.00000 -0.00196 -0.00196 1.47845 A31 1.54381 -0.00006 0.00000 -0.00204 -0.00204 1.54177 A32 0.79547 -0.00005 0.00000 0.00067 0.00067 0.79615 A33 1.91922 0.00000 0.00000 -0.00036 -0.00036 1.91886 A34 0.76287 -0.00001 0.00000 0.00072 0.00072 0.76358 A35 0.87154 -0.00004 0.00000 0.00043 0.00043 0.87197 A36 1.28671 -0.00003 0.00000 -0.00004 -0.00004 1.28667 A37 2.05578 -0.00005 0.00000 0.00189 0.00189 2.05767 A38 1.72256 -0.00001 0.00000 -0.00083 -0.00082 1.72173 A39 0.83595 -0.00004 0.00000 0.00127 0.00128 0.83723 A40 1.38029 -0.00004 0.00000 -0.00087 -0.00087 1.37942 A41 1.32823 -0.00004 0.00000 0.00153 0.00153 1.32976 A42 2.34736 0.00000 0.00000 0.00064 0.00064 2.34800 A43 2.09698 -0.00008 0.00000 0.00029 0.00029 2.09727 A44 1.57373 0.00004 0.00000 -0.00025 -0.00025 1.57348 A45 2.01131 0.00001 0.00000 0.00051 0.00051 2.01182 A46 2.09471 0.00000 0.00000 -0.00047 -0.00047 2.09424 A47 2.09504 0.00003 0.00000 -0.00047 -0.00047 2.09457 A48 0.87152 -0.00004 0.00000 0.00044 0.00044 0.87196 A49 0.83596 -0.00004 0.00000 0.00126 0.00126 0.83722 A50 1.57366 0.00004 0.00000 -0.00013 -0.00013 1.57353 A51 2.09707 -0.00008 0.00000 0.00018 0.00018 2.09725 A52 1.91903 0.00000 0.00000 -0.00012 -0.00013 1.91890 A53 0.76286 -0.00001 0.00000 0.00070 0.00070 0.76356 A54 1.72229 0.00000 0.00000 -0.00052 -0.00052 1.72177 A55 2.05578 -0.00006 0.00000 0.00182 0.00182 2.05760 A56 1.28688 -0.00003 0.00000 -0.00022 -0.00022 1.28666 A57 2.34720 0.00000 0.00000 0.00083 0.00083 2.34803 A58 1.32828 -0.00004 0.00000 0.00144 0.00144 1.32972 A59 1.38028 -0.00004 0.00000 -0.00088 -0.00088 1.37940 A60 2.09515 0.00003 0.00000 -0.00057 -0.00057 2.09458 A61 2.09470 0.00000 0.00000 -0.00046 -0.00046 2.09424 A62 2.01126 0.00001 0.00000 0.00057 0.00057 2.01182 D1 -2.71767 -0.00008 0.00000 0.00181 0.00181 -2.71586 D2 0.60125 -0.00009 0.00000 0.00344 0.00344 0.60469 D3 0.01162 0.00009 0.00000 0.00019 0.00020 0.01181 D4 -2.95265 0.00008 0.00000 0.00182 0.00182 -2.95082 D5 1.98277 -0.00003 0.00000 -0.00344 -0.00344 1.97933 D6 -0.98149 -0.00003 0.00000 -0.00181 -0.00181 -0.98330 D7 2.96652 0.00000 0.00000 -0.00174 -0.00174 2.96478 D8 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D9 0.72877 0.00005 0.00000 0.00051 0.00051 0.72928 D10 1.08140 0.00003 0.00000 0.00086 0.00086 1.08226 D11 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D12 -2.96645 0.00000 0.00000 0.00162 0.00162 -2.96482 D13 -2.23773 0.00005 0.00000 0.00221 0.00221 -2.23552 D14 -1.88509 0.00003 0.00000 0.00255 0.00255 -1.88254 D15 2.23782 -0.00005 0.00000 -0.00232 -0.00232 2.23550 D16 -0.72865 -0.00005 0.00000 -0.00065 -0.00065 -0.72930 D17 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D18 0.35271 -0.00002 0.00000 0.00028 0.00028 0.35298 D19 1.88522 -0.00003 0.00000 -0.00269 -0.00269 1.88253 D20 -1.08126 -0.00003 0.00000 -0.00103 -0.00102 -1.08228 D21 -0.35253 0.00002 0.00000 -0.00044 -0.00044 -0.35298 D22 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00001 D23 -2.34515 -0.00004 0.00000 -0.00065 -0.00064 -2.34580 D24 -1.31307 -0.00001 0.00000 -0.00042 -0.00042 -1.31350 D25 -1.92245 -0.00001 0.00000 -0.00035 -0.00035 -1.92280 D26 2.17091 0.00000 0.00000 0.00029 0.00029 2.17120 D27 1.76698 -0.00004 0.00000 -0.00080 -0.00080 1.76618 D28 2.79906 -0.00001 0.00000 -0.00058 -0.00058 2.79848 D29 2.18968 0.00000 0.00000 -0.00051 -0.00051 2.18917 D30 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D31 1.01373 0.00003 0.00000 -0.00194 -0.00194 1.01180 D32 -0.60124 0.00009 0.00000 -0.00342 -0.00342 -0.60466 D33 2.95258 -0.00008 0.00000 -0.00177 -0.00177 2.95081 D34 0.98165 0.00003 0.00000 0.00166 0.00166 0.98331 D35 2.71771 0.00008 0.00000 -0.00182 -0.00182 2.71589 D36 -0.01166 -0.00009 0.00000 -0.00017 -0.00017 -0.01183 D37 -1.98260 0.00003 0.00000 0.00326 0.00326 -1.97933 D38 -1.76698 0.00003 0.00000 0.00079 0.00078 -1.76620 D39 -2.79907 0.00001 0.00000 0.00059 0.00059 -2.79848 D40 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D41 -2.18993 0.00000 0.00000 0.00072 0.00072 -2.18921 D42 2.34517 0.00004 0.00000 0.00064 0.00064 2.34581 D43 1.31309 0.00001 0.00000 0.00044 0.00044 1.31353 D44 -2.17117 0.00000 0.00000 -0.00001 -0.00001 -2.17118 D45 1.92222 0.00001 0.00000 0.00057 0.00057 1.92280 D46 1.94278 0.00001 0.00000 0.00081 0.00081 1.94359 D47 -0.40519 0.00002 0.00000 -0.00127 -0.00127 -0.40647 D48 0.00015 0.00000 0.00000 -0.00013 -0.00013 0.00001 D49 0.45711 -0.00001 0.00000 -0.00078 -0.00078 0.45633 D50 -0.04824 0.00001 0.00000 -0.00007 -0.00007 -0.04831 D51 -1.79922 0.00005 0.00000 -0.00238 -0.00238 -1.80159 D52 1.78652 -0.00005 0.00000 -0.00134 -0.00134 1.78519 D53 -0.86224 0.00003 0.00000 -0.00056 -0.00056 -0.86279 D54 -0.45690 0.00001 0.00000 0.00058 0.00058 -0.45631 D55 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D56 -0.50528 0.00003 0.00000 0.00064 0.00065 -0.50464 D57 -2.25626 0.00006 0.00000 -0.00166 -0.00166 -2.25792 D58 1.32948 -0.00004 0.00000 -0.00062 -0.00062 1.32886 D59 -0.35665 0.00001 0.00000 -0.00148 -0.00148 -0.35814 D60 0.04869 -0.00001 0.00000 -0.00034 -0.00034 0.04835 D61 0.50565 -0.00003 0.00000 -0.00099 -0.00099 0.50466 D62 0.00030 0.00000 0.00000 -0.00028 -0.00028 0.00002 D63 -1.75068 0.00003 0.00000 -0.00258 -0.00259 -1.75326 D64 1.83506 -0.00007 0.00000 -0.00154 -0.00155 1.83352 D65 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D66 0.40541 -0.00002 0.00000 0.00107 0.00107 0.40648 D67 0.86238 -0.00003 0.00000 0.00042 0.00042 0.86280 D68 0.35703 -0.00001 0.00000 0.00113 0.00113 0.35816 D69 -1.39395 0.00003 0.00000 -0.00117 -0.00117 -1.39512 D70 2.19179 -0.00007 0.00000 -0.00013 -0.00013 2.19166 D71 -2.19159 0.00007 0.00000 -0.00004 -0.00004 -2.19163 D72 -1.78625 0.00005 0.00000 0.00109 0.00110 -1.78515 D73 -1.32928 0.00004 0.00000 0.00045 0.00045 -1.32884 D74 -1.83464 0.00007 0.00000 0.00116 0.00116 -1.83348 D75 2.69757 0.00010 0.00000 -0.00115 -0.00115 2.69642 D76 0.00013 0.00000 0.00000 -0.00011 -0.00011 0.00002 D77 1.39425 -0.00003 0.00000 0.00093 0.00093 1.39518 D78 1.79959 -0.00005 0.00000 0.00207 0.00207 1.80166 D79 2.25656 -0.00006 0.00000 0.00143 0.00142 2.25798 D80 1.75120 -0.00003 0.00000 0.00214 0.00214 1.75334 D81 0.00022 0.00000 0.00000 -0.00017 -0.00017 0.00006 D82 -2.69722 -0.00010 0.00000 0.00087 0.00087 -2.69635 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.005945 0.001800 NO RMS Displacement 0.001361 0.001200 NO Predicted change in Energy= 2.192955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391701 1.414419 0.508108 2 1 0 0.107273 1.047690 1.506295 3 1 0 0.278343 2.498276 0.366750 4 6 0 1.255583 0.699172 -0.299015 5 1 0 1.836155 1.223378 -1.075035 6 6 0 1.256031 -0.698330 -0.299054 7 1 0 1.836926 -1.222117 -1.075117 8 6 0 0.392634 -1.414181 0.508044 9 1 0 0.107964 -1.047687 1.506246 10 1 0 0.279959 -2.498099 0.366620 11 6 0 -1.455032 0.691006 -0.238594 12 1 0 -1.992136 1.240780 0.548686 13 1 0 -1.309780 1.241075 -1.179622 14 6 0 -1.454579 -0.691816 -0.238639 15 1 0 -1.308915 -1.241737 -1.179687 16 1 0 -1.991337 -1.241994 0.548593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100802 0.000000 3 H 1.098899 1.852573 0.000000 4 C 1.381780 2.167769 2.152908 0.000000 5 H 2.151577 3.111778 2.476063 1.101845 0.000000 6 C 2.421216 2.761796 3.408439 1.397502 2.152127 7 H 3.398028 3.848040 4.283630 2.152126 2.445495 8 C 2.828600 2.671843 3.916675 2.421215 3.398030 9 H 2.671844 2.095377 3.728450 2.761795 3.848037 10 H 3.916670 3.728445 4.996376 3.408439 4.283632 11 C 2.119271 2.369105 2.576286 2.711300 3.437290 12 H 2.390497 2.315560 2.601821 3.399943 4.158436 13 H 2.402814 3.042956 2.548323 2.765902 3.147723 14 C 2.898724 2.917200 3.680517 3.046878 3.898263 15 H 3.577137 3.802836 4.347246 3.334570 3.997400 16 H 3.568898 3.250233 4.378828 3.876732 4.833624 6 7 8 9 10 6 C 0.000000 7 H 1.101846 0.000000 8 C 1.381776 2.151573 0.000000 9 H 2.167768 3.111779 1.100801 0.000000 10 H 2.152907 2.476062 1.098897 1.852572 0.000000 11 C 3.046929 3.898307 2.898819 2.917272 3.680608 12 H 3.876778 4.833665 3.568977 3.250296 4.378902 13 H 3.334678 3.997498 3.577263 3.802935 4.347362 14 C 2.711291 3.437283 2.119325 2.369136 2.576358 15 H 2.765819 3.147640 2.402799 3.042932 2.548340 16 H 3.399923 4.158416 2.390525 2.315582 2.601865 11 12 13 14 15 11 C 0.000000 12 H 1.100246 0.000000 13 H 1.099639 1.858133 0.000000 14 C 1.382823 2.154943 2.154642 0.000000 15 H 2.154647 3.101121 2.482812 1.099637 0.000000 16 H 2.154942 2.482774 3.101109 1.100245 1.858131 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 0.383372 1.414390 0.512203 2 1 0 0.089476 1.047688 1.507653 3 1 0 0.271395 2.498248 0.369757 4 6 0 1.254849 0.699101 -0.286675 5 1 0 1.842774 1.223274 -1.057162 6 6 0 1.255253 -0.698401 -0.286686 7 1 0 1.843467 -1.222220 -1.057194 8 6 0 0.384215 -1.414210 0.512197 9 1 0 0.090100 -1.047689 1.507647 10 1 0 0.272852 -2.498127 0.369730 11 6 0 -1.456217 0.691023 -0.251972 12 1 0 -2.000749 1.240828 0.530167 13 1 0 -1.302027 1.241070 -1.191589 14 6 0 -1.455808 -0.691800 -0.251989 15 1 0 -1.301241 -1.241742 -1.191603 16 1 0 -2.000028 -1.241946 0.530125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763456 3.8583282 2.4540729 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1986853044 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654772198 A.U. after 11 cycles Convg = 0.8131D-08 -V/T = 1.0052 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 -0.000058917 0.000051165 0.000048073 2 1 -0.000012900 -0.000003614 -0.000034934 3 1 0.000004054 0.000001359 0.000015966 4 6 0.000066819 -0.000062112 -0.000043801 5 1 -0.000004165 -0.000011956 -0.000014254 6 6 0.000068720 0.000062899 -0.000044217 7 1 -0.000003741 0.000012072 -0.000013994 8 6 -0.000061269 -0.000049070 0.000048025 9 1 -0.000013404 0.000003809 -0.000034583 10 1 0.000003394 -0.000001636 0.000015667 11 6 -0.000031515 0.000103365 0.000024637 12 1 0.000000701 -0.000007336 -0.000004802 13 1 0.000038146 0.000002109 0.000009306 14 6 -0.000034016 -0.000106221 0.000025487 15 1 0.000036200 -0.000001860 0.000007484 16 1 0.000001893 0.000007026 -0.000004063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106221 RMS 0.000038249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091231 RMS 0.000012539 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04272 0.00085 0.00446 0.00458 0.00634 Eigenvalues --- 0.00723 0.00858 0.01000 0.01170 0.01190 Eigenvalues --- 0.01266 0.01308 0.01596 0.01821 0.02052 Eigenvalues --- 0.02181 0.02313 0.02611 0.02832 0.03703 Eigenvalues --- 0.04193 0.04768 0.05358 0.05574 0.06918 Eigenvalues --- 0.06988 0.08205 0.08907 0.24359 0.24780 Eigenvalues --- 0.27646 0.28115 0.28479 0.28747 0.30254 Eigenvalues --- 0.30356 0.34886 0.35787 0.40352 0.49629 Eigenvalues --- 0.51102 0.70600 Eigenvectors required to have negative eigenvalues: R19 R4 R23 R8 D32 1 0.33555 0.33356 0.21503 0.21249 0.18077 D2 D82 D75 R21 R5 1 -0.18035 -0.16819 0.16817 0.15364 0.15234 RFO step: Lambda0=5.472407371D-09 Lambda=-2.19136585D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020172 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08022 -0.00002 0.00000 -0.00006 -0.00006 2.08015 R2 2.07662 0.00000 0.00000 -0.00004 -0.00004 2.07658 R3 2.61119 0.00007 0.00000 0.00010 0.00010 2.61129 R4 4.00484 0.00000 0.00000 -0.00003 -0.00003 4.00481 R5 4.51738 -0.00001 0.00000 0.00080 0.00080 4.51819 R6 4.54066 -0.00001 0.00000 -0.00124 -0.00124 4.53942 R7 4.47696 -0.00002 0.00000 -0.00062 -0.00062 4.47634 R8 4.86848 0.00000 0.00000 0.00003 0.00003 4.86851 R9 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R10 2.64090 -0.00002 0.00000 -0.00002 -0.00002 2.64088 R11 5.12361 0.00002 0.00000 0.00020 0.00020 5.12382 R12 5.22680 0.00000 0.00000 -0.00134 -0.00134 5.22545 R13 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R14 2.61118 0.00007 0.00000 0.00010 0.00010 2.61128 R15 5.12360 0.00002 0.00000 0.00028 0.00028 5.12388 R16 5.22664 0.00000 0.00000 -0.00112 -0.00112 5.22552 R17 2.08021 -0.00002 0.00000 -0.00006 -0.00006 2.08015 R18 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07658 R19 4.00494 -0.00001 0.00000 -0.00008 -0.00008 4.00486 R20 4.54063 -0.00001 0.00000 -0.00122 -0.00122 4.53941 R21 4.51744 -0.00001 0.00000 0.00083 0.00083 4.51827 R22 4.47702 -0.00002 0.00000 -0.00069 -0.00069 4.47633 R23 4.86861 0.00000 0.00000 -0.00006 -0.00006 4.86855 R24 2.07916 0.00000 0.00000 -0.00005 -0.00005 2.07912 R25 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R26 2.61316 0.00009 0.00000 0.00011 0.00011 2.61327 R27 2.07801 0.00000 0.00000 -0.00001 -0.00001 2.07801 R28 2.07916 0.00000 0.00000 -0.00005 -0.00005 2.07911 A1 2.00268 0.00000 0.00000 -0.00004 -0.00004 2.00264 A2 2.11620 -0.00001 0.00000 -0.00005 -0.00005 2.11615 A3 1.26898 0.00000 0.00000 -0.00008 -0.00008 1.26890 A4 2.01520 0.00000 0.00000 -0.00011 -0.00011 2.01509 A5 2.09427 0.00001 0.00000 0.00014 0.00014 2.09442 A6 1.54175 0.00000 0.00000 -0.00009 -0.00009 1.54166 A7 1.47842 0.00001 0.00000 0.00016 0.00016 1.47858 A8 2.20902 -0.00001 0.00000 -0.00001 -0.00001 2.20901 A9 0.79615 0.00000 0.00000 0.00006 0.00006 0.79621 A10 2.08811 0.00000 0.00000 0.00007 0.00007 2.08818 A11 2.11513 0.00001 0.00000 -0.00006 -0.00006 2.11507 A12 2.06640 -0.00001 0.00000 -0.00004 -0.00004 2.06636 A13 2.14588 0.00000 0.00000 -0.00008 -0.00008 2.14580 A14 1.74291 0.00000 0.00000 -0.00014 -0.00014 1.74277 A15 1.56811 0.00001 0.00000 0.00000 0.00000 1.56811 A16 1.76829 0.00001 0.00000 0.00003 0.00003 1.76832 A17 2.06640 -0.00001 0.00000 -0.00004 -0.00004 2.06636 A18 2.11513 0.00001 0.00000 -0.00006 -0.00006 2.11507 A19 1.56807 0.00001 0.00000 0.00002 0.00002 1.56810 A20 1.76826 0.00001 0.00000 0.00007 0.00007 1.76833 A21 2.08811 0.00000 0.00000 0.00008 0.00008 2.08819 A22 2.14588 0.00000 0.00000 -0.00006 -0.00006 2.14582 A23 1.74290 0.00000 0.00000 -0.00011 -0.00011 1.74279 A24 2.11620 -0.00001 0.00000 -0.00005 -0.00005 2.11615 A25 2.09428 0.00001 0.00000 0.00014 0.00014 2.09442 A26 2.20896 -0.00001 0.00000 0.00004 0.00004 2.20901 A27 2.00268 0.00000 0.00000 -0.00004 -0.00004 2.00264 A28 2.01519 0.00000 0.00000 -0.00013 -0.00013 2.01506 A29 1.26898 0.00000 0.00000 -0.00012 -0.00012 1.26886 A30 1.47845 0.00001 0.00000 0.00011 0.00011 1.47856 A31 1.54177 0.00000 0.00000 -0.00009 -0.00009 1.54168 A32 0.79615 0.00000 0.00000 0.00006 0.00006 0.79620 A33 1.91886 0.00000 0.00000 0.00000 0.00000 1.91885 A34 0.76358 0.00000 0.00000 0.00001 0.00001 0.76359 A35 0.87197 0.00001 0.00000 0.00001 0.00001 0.87198 A36 1.28667 0.00000 0.00000 0.00054 0.00054 1.28721 A37 2.05767 -0.00001 0.00000 -0.00055 -0.00055 2.05712 A38 1.72173 0.00000 0.00000 -0.00010 -0.00010 1.72164 A39 0.83723 0.00001 0.00000 0.00003 0.00003 0.83725 A40 1.37942 0.00000 0.00000 0.00026 0.00026 1.37968 A41 1.32976 0.00000 0.00000 -0.00041 -0.00041 1.32935 A42 2.34800 0.00000 0.00000 -0.00001 -0.00001 2.34799 A43 2.09727 0.00001 0.00000 0.00047 0.00047 2.09774 A44 1.57348 -0.00001 0.00000 0.00003 0.00003 1.57351 A45 2.01182 0.00000 0.00000 0.00010 0.00011 2.01193 A46 2.09424 0.00000 0.00000 0.00001 0.00001 2.09425 A47 2.09457 0.00000 0.00000 -0.00002 -0.00002 2.09455 A48 0.87196 0.00001 0.00000 0.00001 0.00001 0.87197 A49 0.83722 0.00001 0.00000 0.00003 0.00003 0.83724 A50 1.57353 -0.00001 0.00000 -0.00005 -0.00005 1.57347 A51 2.09725 0.00001 0.00000 0.00049 0.00049 2.09774 A52 1.91890 0.00000 0.00000 -0.00007 -0.00007 1.91884 A53 0.76356 0.00000 0.00000 0.00002 0.00002 0.76358 A54 1.72177 0.00000 0.00000 -0.00012 -0.00012 1.72165 A55 2.05760 -0.00001 0.00000 -0.00052 -0.00052 2.05708 A56 1.28666 0.00000 0.00000 0.00054 0.00054 1.28720 A57 2.34803 0.00000 0.00000 -0.00006 -0.00006 2.34797 A58 1.32972 0.00000 0.00000 -0.00042 -0.00042 1.32930 A59 1.37940 0.00000 0.00000 0.00031 0.00031 1.37972 A60 2.09458 0.00000 0.00000 -0.00002 -0.00002 2.09456 A61 2.09424 0.00000 0.00000 0.00001 0.00001 2.09425 A62 2.01182 0.00001 0.00000 0.00010 0.00010 2.01192 D1 -2.71586 -0.00001 0.00000 -0.00050 -0.00050 -2.71635 D2 0.60469 -0.00001 0.00000 -0.00031 -0.00031 0.60438 D3 0.01181 -0.00001 0.00000 -0.00034 -0.00034 0.01147 D4 -2.95082 0.00000 0.00000 -0.00016 -0.00016 -2.95098 D5 1.97933 0.00000 0.00000 -0.00034 -0.00034 1.97899 D6 -0.98330 0.00000 0.00000 -0.00016 -0.00016 -0.98346 D7 2.96478 0.00000 0.00000 -0.00014 -0.00014 2.96464 D8 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D9 0.72928 0.00000 0.00000 -0.00007 -0.00007 0.72921 D10 1.08226 0.00000 0.00000 -0.00004 -0.00004 1.08222 D11 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D12 -2.96482 0.00000 0.00000 0.00019 0.00019 -2.96463 D13 -2.23552 0.00000 0.00000 0.00010 0.00010 -2.23542 D14 -1.88254 0.00000 0.00000 0.00013 0.00013 -1.88241 D15 2.23550 0.00000 0.00000 -0.00009 -0.00009 2.23542 D16 -0.72930 0.00000 0.00000 0.00008 0.00008 -0.72922 D17 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D18 0.35298 0.00000 0.00000 0.00001 0.00001 0.35300 D19 1.88253 0.00000 0.00000 -0.00014 -0.00014 1.88239 D20 -1.08228 0.00000 0.00000 0.00003 0.00003 -1.08225 D21 -0.35298 0.00000 0.00000 -0.00006 -0.00006 -0.35304 D22 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D23 -2.34580 0.00000 0.00000 -0.00021 -0.00021 -2.34601 D24 -1.31350 -0.00001 0.00000 -0.00022 -0.00022 -1.31372 D25 -1.92280 0.00000 0.00000 0.00017 0.00017 -1.92264 D26 2.17120 0.00000 0.00000 -0.00006 -0.00006 2.17114 D27 1.76618 0.00001 0.00000 -0.00013 -0.00013 1.76605 D28 2.79848 -0.00001 0.00000 -0.00013 -0.00013 2.79835 D29 2.18917 0.00000 0.00000 0.00025 0.00025 2.18943 D30 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 D31 1.01180 0.00000 0.00000 -0.00008 -0.00008 1.01171 D32 -0.60466 0.00001 0.00000 0.00029 0.00029 -0.60437 D33 2.95081 0.00000 0.00000 0.00015 0.00015 2.95097 D34 0.98331 0.00000 0.00000 0.00010 0.00010 0.98341 D35 2.71589 0.00001 0.00000 0.00047 0.00047 2.71636 D36 -0.01183 0.00001 0.00000 0.00034 0.00034 -0.01149 D37 -1.97933 0.00000 0.00000 0.00029 0.00029 -1.97905 D38 -1.76620 -0.00001 0.00000 0.00014 0.00014 -1.76606 D39 -2.79848 0.00001 0.00000 0.00012 0.00012 -2.79836 D40 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 D41 -2.18921 0.00000 0.00000 -0.00015 -0.00015 -2.18937 D42 2.34581 0.00000 0.00000 0.00020 0.00020 2.34601 D43 1.31353 0.00001 0.00000 0.00018 0.00018 1.31371 D44 -2.17118 0.00000 0.00000 0.00009 0.00009 -2.17109 D45 1.92280 0.00000 0.00000 -0.00009 -0.00009 1.92270 D46 1.94359 0.00000 0.00000 0.00032 0.00032 1.94391 D47 -0.40647 -0.00001 0.00000 -0.00003 -0.00003 -0.40650 D48 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D49 0.45633 0.00000 0.00000 -0.00002 -0.00002 0.45631 D50 -0.04831 0.00000 0.00000 0.00006 0.00006 -0.04825 D51 -1.80159 0.00001 0.00000 0.00079 0.00079 -1.80080 D52 1.78519 0.00000 0.00000 0.00054 0.00054 1.78572 D53 -0.86279 -0.00001 0.00000 -0.00004 -0.00004 -0.86284 D54 -0.45631 0.00000 0.00000 -0.00007 -0.00007 -0.45638 D55 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D56 -0.50464 0.00000 0.00000 0.00004 0.00004 -0.50459 D57 -2.25792 0.00001 0.00000 0.00078 0.00078 -2.25714 D58 1.32886 0.00000 0.00000 0.00052 0.00052 1.32938 D59 -0.35814 -0.00001 0.00000 -0.00019 -0.00019 -0.35832 D60 0.04835 0.00000 0.00000 -0.00021 -0.00021 0.04813 D61 0.50466 0.00000 0.00000 -0.00018 -0.00018 0.50449 D62 0.00002 0.00000 0.00000 -0.00010 -0.00010 -0.00008 D63 -1.75326 0.00001 0.00000 0.00063 0.00063 -1.75263 D64 1.83352 0.00000 0.00000 0.00038 0.00038 1.83390 D65 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D66 0.40648 0.00001 0.00000 -0.00004 -0.00004 0.40645 D67 0.86280 0.00001 0.00000 0.00000 0.00000 0.86280 D68 0.35816 0.00001 0.00000 0.00007 0.00007 0.35823 D69 -1.39512 0.00002 0.00000 0.00081 0.00081 -1.39431 D70 2.19166 0.00001 0.00000 0.00055 0.00055 2.19221 D71 -2.19163 -0.00001 0.00000 -0.00061 -0.00061 -2.19225 D72 -1.78515 0.00000 0.00000 -0.00064 -0.00064 -1.78579 D73 -1.32884 0.00000 0.00000 -0.00060 -0.00060 -1.32944 D74 -1.83348 0.00000 0.00000 -0.00053 -0.00053 -1.83400 D75 2.69642 0.00001 0.00000 0.00021 0.00021 2.69663 D76 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D77 1.39518 -0.00002 0.00000 -0.00087 -0.00087 1.39431 D78 1.80166 -0.00001 0.00000 -0.00090 -0.00090 1.80076 D79 2.25798 -0.00001 0.00000 -0.00086 -0.00086 2.25712 D80 1.75334 -0.00001 0.00000 -0.00079 -0.00079 1.75255 D81 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D82 -2.69635 -0.00001 0.00000 -0.00031 -0.00031 -2.69666 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001292 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-1.068318D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0001 ! ! R4 R(1,11) 2.1193 -DE/DX = 0.0 ! ! R5 R(1,12) 2.3905 -DE/DX = 0.0 ! ! R6 R(1,13) 2.4028 -DE/DX = 0.0 ! ! R7 R(2,11) 2.3691 -DE/DX = 0.0 ! ! R8 R(3,11) 2.5763 -DE/DX = 0.0 ! ! R9 R(4,5) 1.1018 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3975 -DE/DX = 0.0 ! ! R11 R(4,11) 2.7113 -DE/DX = 0.0 ! ! R12 R(4,13) 2.7659 -DE/DX = 0.0 ! ! R13 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R14 R(6,8) 1.3818 -DE/DX = 0.0001 ! ! R15 R(6,14) 2.7113 -DE/DX = 0.0 ! ! R16 R(6,15) 2.7658 -DE/DX = 0.0 ! ! R17 R(8,9) 1.1008 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R19 R(8,14) 2.1193 -DE/DX = 0.0 ! ! R20 R(8,15) 2.4028 -DE/DX = 0.0 ! ! R21 R(8,16) 2.3905 -DE/DX = 0.0 ! ! R22 R(9,14) 2.3691 -DE/DX = 0.0 ! ! R23 R(10,14) 2.5764 -DE/DX = 0.0 ! ! R24 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R25 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R26 R(11,14) 1.3828 -DE/DX = 0.0001 ! ! R27 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R28 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7448 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.2491 -DE/DX = 0.0 ! ! A3 A(2,1,12) 72.7073 -DE/DX = 0.0 ! ! A4 A(2,1,13) 115.4626 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.9931 -DE/DX = 0.0 ! ! A6 A(3,1,12) 88.3358 -DE/DX = 0.0 ! ! A7 A(3,1,13) 84.7072 -DE/DX = 0.0 ! ! A8 A(4,1,12) 126.5675 -DE/DX = 0.0 ! ! A9 A(12,1,13) 45.616 -DE/DX = 0.0 ! ! A10 A(1,4,5) 119.6399 -DE/DX = 0.0 ! ! A11 A(1,4,6) 121.1878 -DE/DX = 0.0 ! ! A12 A(5,4,6) 118.396 -DE/DX = 0.0 ! ! A13 A(5,4,11) 122.9498 -DE/DX = 0.0 ! ! A14 A(5,4,13) 99.8613 -DE/DX = 0.0 ! ! A15 A(6,4,11) 89.8459 -DE/DX = 0.0 ! ! A16 A(6,4,13) 101.3155 -DE/DX = 0.0 ! ! A17 A(4,6,7) 118.3959 -DE/DX = 0.0 ! ! A18 A(4,6,8) 121.188 -DE/DX = 0.0 ! ! A19 A(4,6,14) 89.8439 -DE/DX = 0.0 ! ! A20 A(4,6,15) 101.3139 -DE/DX = 0.0 ! ! A21 A(7,6,8) 119.6398 -DE/DX = 0.0 ! ! A22 A(7,6,14) 122.9499 -DE/DX = 0.0 ! ! A23 A(7,6,15) 99.8609 -DE/DX = 0.0 ! ! A24 A(6,8,9) 121.2496 -DE/DX = 0.0 ! ! A25 A(6,8,10) 119.9934 -DE/DX = 0.0 ! ! A26 A(6,8,16) 126.5643 -DE/DX = 0.0 ! ! A27 A(9,8,10) 114.745 -DE/DX = 0.0 ! ! A28 A(9,8,15) 115.4619 -DE/DX = 0.0 ! ! A29 A(9,8,16) 72.7071 -DE/DX = 0.0 ! ! A30 A(10,8,15) 84.7089 -DE/DX = 0.0 ! ! A31 A(10,8,16) 88.3369 -DE/DX = 0.0 ! ! A32 A(15,8,16) 45.6158 -DE/DX = 0.0 ! ! A33 A(1,11,14) 109.9424 -DE/DX = 0.0 ! ! A34 A(2,11,3) 43.75 -DE/DX = 0.0 ! ! A35 A(2,11,4) 49.9599 -DE/DX = 0.0 ! ! A36 A(2,11,12) 73.7205 -DE/DX = 0.0 ! ! A37 A(2,11,13) 117.8957 -DE/DX = 0.0 ! ! A38 A(2,11,14) 98.648 -DE/DX = 0.0 ! ! A39 A(3,11,4) 47.9696 -DE/DX = 0.0 ! ! A40 A(3,11,12) 79.035 -DE/DX = 0.0 ! ! A41 A(3,11,13) 76.1898 -DE/DX = 0.0 ! ! A42 A(3,11,14) 134.5305 -DE/DX = 0.0 ! ! A43 A(4,11,12) 120.1646 -DE/DX = 0.0 ! ! A44 A(4,11,14) 90.1537 -DE/DX = 0.0 ! ! A45 A(12,11,13) 115.2688 -DE/DX = 0.0 ! ! A46 A(12,11,14) 119.9911 -DE/DX = 0.0 ! ! A47 A(13,11,14) 120.0103 -DE/DX = 0.0 ! ! A48 A(6,14,9) 49.9598 -DE/DX = 0.0 ! ! A49 A(6,14,10) 47.969 -DE/DX = 0.0 ! ! A50 A(6,14,11) 90.1565 -DE/DX = 0.0 ! ! A51 A(6,14,16) 120.1638 -DE/DX = 0.0 ! ! A52 A(8,14,11) 109.9452 -DE/DX = 0.0 ! ! A53 A(9,14,10) 43.749 -DE/DX = 0.0 ! ! A54 A(9,14,11) 98.6503 -DE/DX = 0.0 ! ! A55 A(9,14,15) 117.8917 -DE/DX = 0.0 ! ! A56 A(9,14,16) 73.7202 -DE/DX = 0.0 ! ! A57 A(10,14,11) 134.5324 -DE/DX = 0.0 ! ! A58 A(10,14,15) 76.1872 -DE/DX = 0.0 ! ! A59 A(10,14,16) 79.0339 -DE/DX = 0.0 ! ! A60 A(11,14,15) 120.0109 -DE/DX = 0.0 ! ! A61 A(11,14,16) 119.9912 -DE/DX = 0.0 ! ! A62 A(15,14,16) 115.269 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.6072 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 34.6463 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.6767 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -169.0698 -DE/DX = 0.0 ! ! D5 D(12,1,4,5) 113.4074 -DE/DX = 0.0 ! ! D6 D(12,1,4,6) -56.3391 -DE/DX = 0.0 ! ! D7 D(1,4,6,7) 169.8694 -DE/DX = 0.0 ! ! D8 D(1,4,6,8) -0.0014 -DE/DX = 0.0 ! ! D9 D(1,4,6,14) 41.7846 -DE/DX = 0.0 ! ! D10 D(1,4,6,15) 62.009 -DE/DX = 0.0 ! ! D11 D(5,4,6,7) -0.0012 -DE/DX = 0.0 ! ! D12 D(5,4,6,8) -169.872 -DE/DX = 0.0 ! ! D13 D(5,4,6,14) -128.0859 -DE/DX = 0.0 ! ! D14 D(5,4,6,15) -107.8615 -DE/DX = 0.0 ! ! D15 D(11,4,6,7) 128.0849 -DE/DX = 0.0 ! ! D16 D(11,4,6,8) -41.7859 -DE/DX = 0.0 ! ! D17 D(11,4,6,14) 0.0001 -DE/DX = 0.0 ! ! D18 D(11,4,6,15) 20.2245 -DE/DX = 0.0 ! ! D19 D(13,4,6,7) 107.8607 -DE/DX = 0.0 ! ! D20 D(13,4,6,8) -62.0101 -DE/DX = 0.0 ! ! D21 D(13,4,6,14) -20.224 -DE/DX = 0.0 ! ! D22 D(13,4,6,15) 0.0004 -DE/DX = 0.0 ! ! D23 D(5,4,11,2) -134.4044 -DE/DX = 0.0 ! ! D24 D(5,4,11,3) -75.2579 -DE/DX = 0.0 ! ! D25 D(5,4,11,12) -110.1686 -DE/DX = 0.0 ! ! D26 D(5,4,11,14) 124.4007 -DE/DX = 0.0 ! ! D27 D(6,4,11,2) 101.1947 -DE/DX = 0.0 ! ! D28 D(6,4,11,3) 160.3412 -DE/DX = 0.0 ! ! D29 D(6,4,11,12) 125.4305 -DE/DX = 0.0 ! ! D30 D(6,4,11,14) -0.0002 -DE/DX = 0.0 ! ! D31 D(11,4,13,1) 57.9716 -DE/DX = 0.0 ! ! D32 D(4,6,8,9) -34.6443 -DE/DX = 0.0 ! ! D33 D(4,6,8,10) 169.069 -DE/DX = 0.0 ! ! D34 D(4,6,8,16) 56.3392 -DE/DX = 0.0 ! ! D35 D(7,6,8,9) 155.609 -DE/DX = 0.0 ! ! D36 D(7,6,8,10) -0.6777 -DE/DX = 0.0 ! ! D37 D(7,6,8,16) -113.4075 -DE/DX = 0.0 ! ! D38 D(4,6,14,9) -101.1959 -DE/DX = 0.0 ! ! D39 D(4,6,14,10) -160.3411 -DE/DX = 0.0 ! ! D40 D(4,6,14,11) -0.0002 -DE/DX = 0.0 ! ! D41 D(4,6,14,16) -125.4326 -DE/DX = 0.0 ! ! D42 D(7,6,14,9) 134.4049 -DE/DX = 0.0 ! ! D43 D(7,6,14,10) 75.2596 -DE/DX = 0.0 ! ! D44 D(7,6,14,11) -124.3995 -DE/DX = 0.0 ! ! D45 D(7,6,14,16) 110.1681 -DE/DX = 0.0 ! ! D46 D(14,8,15,6) 111.3598 -DE/DX = 0.0 ! ! D47 D(1,11,14,6) -23.2889 -DE/DX = 0.0 ! ! D48 D(1,11,14,8) 0.0007 -DE/DX = 0.0 ! ! D49 D(1,11,14,9) 26.1458 -DE/DX = 0.0 ! ! D50 D(1,11,14,10) -2.7681 -DE/DX = 0.0 ! ! D51 D(1,11,14,15) -103.2238 -DE/DX = 0.0 ! ! D52 D(1,11,14,16) 102.2836 -DE/DX = 0.0 ! ! D53 D(2,11,14,6) -49.4345 -DE/DX = 0.0 ! ! D54 D(2,11,14,8) -26.1449 -DE/DX = 0.0 ! ! D55 D(2,11,14,9) 0.0002 -DE/DX = 0.0 ! ! D56 D(2,11,14,10) -28.9136 -DE/DX = 0.0 ! ! D57 D(2,11,14,15) -129.3693 -DE/DX = 0.0 ! ! D58 D(2,11,14,16) 76.138 -DE/DX = 0.0 ! ! D59 D(3,11,14,6) -20.5196 -DE/DX = 0.0 ! ! D60 D(3,11,14,8) 2.77 -DE/DX = 0.0 ! ! D61 D(3,11,14,9) 28.9151 -DE/DX = 0.0 ! ! D62 D(3,11,14,10) 0.0012 -DE/DX = 0.0 ! ! D63 D(3,11,14,15) -100.4545 -DE/DX = 0.0 ! ! D64 D(3,11,14,16) 105.0529 -DE/DX = 0.0 ! ! D65 D(4,11,14,6) 0.0001 -DE/DX = 0.0 ! ! D66 D(4,11,14,8) 23.2897 -DE/DX = 0.0 ! ! D67 D(4,11,14,9) 49.4348 -DE/DX = 0.0 ! ! D68 D(4,11,14,10) 20.521 -DE/DX = 0.0 ! ! D69 D(4,11,14,15) -79.9347 -DE/DX = 0.0 ! ! D70 D(4,11,14,16) 125.5726 -DE/DX = 0.0 ! ! D71 D(12,11,14,6) -125.5714 -DE/DX = 0.0 ! ! D72 D(12,11,14,8) -102.2818 -DE/DX = 0.0 ! ! D73 D(12,11,14,9) -76.1367 -DE/DX = 0.0 ! ! D74 D(12,11,14,10) -105.0506 -DE/DX = 0.0 ! ! D75 D(12,11,14,15) 154.4938 -DE/DX = 0.0 ! ! D76 D(12,11,14,16) 0.0011 -DE/DX = 0.0 ! ! D77 D(13,11,14,6) 79.938 -DE/DX = 0.0 ! ! D78 D(13,11,14,8) 103.2276 -DE/DX = 0.0 ! ! D79 D(13,11,14,9) 129.3727 -DE/DX = 0.0 ! ! D80 D(13,11,14,10) 100.4589 -DE/DX = 0.0 ! ! D81 D(13,11,14,15) 0.0032 -DE/DX = 0.0 ! ! D82 D(13,11,14,16) -154.4895 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391701 1.414419 0.508108 2 1 0 0.107273 1.047690 1.506295 3 1 0 0.278343 2.498276 0.366750 4 6 0 1.255583 0.699172 -0.299015 5 1 0 1.836155 1.223378 -1.075035 6 6 0 1.256031 -0.698330 -0.299054 7 1 0 1.836926 -1.222117 -1.075117 8 6 0 0.392634 -1.414181 0.508044 9 1 0 0.107964 -1.047687 1.506246 10 1 0 0.279959 -2.498099 0.366620 11 6 0 -1.455032 0.691006 -0.238594 12 1 0 -1.992136 1.240780 0.548686 13 1 0 -1.309780 1.241075 -1.179622 14 6 0 -1.454579 -0.691816 -0.238639 15 1 0 -1.308915 -1.241737 -1.179687 16 1 0 -1.991337 -1.241994 0.548593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100802 0.000000 3 H 1.098899 1.852573 0.000000 4 C 1.381780 2.167769 2.152908 0.000000 5 H 2.151577 3.111778 2.476063 1.101845 0.000000 6 C 2.421216 2.761796 3.408439 1.397502 2.152127 7 H 3.398028 3.848040 4.283630 2.152126 2.445495 8 C 2.828600 2.671843 3.916675 2.421215 3.398030 9 H 2.671844 2.095377 3.728450 2.761795 3.848037 10 H 3.916670 3.728445 4.996376 3.408439 4.283632 11 C 2.119271 2.369105 2.576286 2.711300 3.437290 12 H 2.390497 2.315560 2.601821 3.399943 4.158436 13 H 2.402814 3.042956 2.548323 2.765902 3.147723 14 C 2.898724 2.917200 3.680517 3.046878 3.898263 15 H 3.577137 3.802836 4.347246 3.334570 3.997400 16 H 3.568898 3.250233 4.378828 3.876732 4.833624 6 7 8 9 10 6 C 0.000000 7 H 1.101846 0.000000 8 C 1.381776 2.151573 0.000000 9 H 2.167768 3.111779 1.100801 0.000000 10 H 2.152907 2.476062 1.098897 1.852572 0.000000 11 C 3.046929 3.898307 2.898819 2.917272 3.680608 12 H 3.876778 4.833665 3.568977 3.250296 4.378902 13 H 3.334678 3.997498 3.577263 3.802935 4.347362 14 C 2.711291 3.437283 2.119325 2.369136 2.576358 15 H 2.765819 3.147640 2.402799 3.042932 2.548340 16 H 3.399923 4.158416 2.390525 2.315582 2.601865 11 12 13 14 15 11 C 0.000000 12 H 1.100246 0.000000 13 H 1.099639 1.858133 0.000000 14 C 1.382823 2.154943 2.154642 0.000000 15 H 2.154647 3.101121 2.482812 1.099637 0.000000 16 H 2.154942 2.482774 3.101109 1.100245 1.858131 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 0.383372 1.414390 0.512203 2 1 0 0.089476 1.047688 1.507653 3 1 0 0.271395 2.498248 0.369757 4 6 0 1.254849 0.699101 -0.286675 5 1 0 1.842774 1.223274 -1.057162 6 6 0 1.255253 -0.698401 -0.286686 7 1 0 1.843467 -1.222220 -1.057194 8 6 0 0.384215 -1.414210 0.512197 9 1 0 0.090100 -1.047689 1.507647 10 1 0 0.272852 -2.498127 0.369730 11 6 0 -1.456217 0.691023 -0.251972 12 1 0 -2.000749 1.240828 0.530167 13 1 0 -1.302027 1.241070 -1.191589 14 6 0 -1.455808 -0.691800 -0.251989 15 1 0 -1.301241 -1.241742 -1.191603 16 1 0 -2.000028 -1.241946 0.530125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763456 3.8583282 2.4540729 ********************************************************************** 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) Virtual (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 -- -1.36476 -1.17083 -1.10556 -0.89138 -0.80926 Alpha occ. eigenvalues -- -0.68407 -0.61838 -0.58398 -0.53127 -0.51041 Alpha occ. eigenvalues -- -0.49732 -0.46896 -0.45567 -0.43857 -0.42474 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15510 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20548 0.20737 Alpha virt. eigenvalues -- 0.21909 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169107 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890067 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897630 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165119 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878545 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165108 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878546 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169116 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890066 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897628 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212123 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895397 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892011 0.000000 0.000000 0.000000 14 C 0.000000 4.212129 0.000000 0.000000 15 H 0.000000 0.000000 0.892011 0.000000 16 H 0.000000 0.000000 0.000000 0.895396 Mulliken atomic charges: 1 1 C -0.169107 2 H 0.109933 3 H 0.102370 4 C -0.165119 5 H 0.121455 6 C -0.165108 7 H 0.121454 8 C -0.169116 9 H 0.109934 10 H 0.102372 11 C -0.212123 12 H 0.104603 13 H 0.107989 14 C -0.212129 15 H 0.107989 16 H 0.104604 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043196 4 C -0.043665 6 C -0.043655 8 C 0.043190 11 C 0.000469 14 C 0.000464 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= -0.0002 Z= 0.1269 Tot= 0.5605 N-N= 1.421986853044D+02 E-N=-2.403649368122D+02 KE=-2.140092904886D+01 1|1|UNPC-CHWS-100|FTS|RAM1|ZDO|C6H10|SL2810|07-Dec-2012|0||# opt=(calc fc,ts,modredundant) am1 geom=connectivity||Title Card Required||0,1|C, 0.3917006114,1.4144186967,0.5081077504|H,0.1072733618,1.0476901669,1.5 062947854|H,0.2783428841,2.4982761162,0.3667496407|C,1.2555826256,0.69 91721178,-0.2990147492|H,1.8361549349,1.2233778765,-1.0750348587|C,1.2 560314587,-0.6983298335,-0.2990542905|H,1.8369256686,-1.2221168042,-1. 0751171955|C,0.3926340188,-1.4141807106,0.5080439443|H,0.1079641962,-1 .0476871148,1.5062459991|H,0.2799593321,-2.4980992198,0.3666202398|C,- 1.4550317313,0.6910064853,-0.2385937918|H,-1.9921364297,1.2407800649,0 .5486858975|H,-1.3097799688,1.2410751277,-1.179621507|C,-1.4545785499, -0.6918163566,-0.2386390405|H,-1.3089152122,-1.2417368197,-1.179686895 3|H,-1.9913372002,-1.2419937927,0.5485930713||Version=EM64W-G09RevC.01 |State=1-A|HF=0.1116548|RMSD=8.131e-009|RMSF=3.825e-005|Dipole=-0.2143 121,-0.000068,0.0519445|PG=C01 [X(C6H10)]||@ CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 15:13:59 2012.