Entering Link 1 = C:\G09W\l1.exe PID= 4036. 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 06-Dec-2012 ****************************************** %chk=H:\3rd year labs\computational\module 3\week 4\transition state\trial_d_sem iimperical.chk ---------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq am1 geom=connectivity ---------------------------------------------------------- 1/5=1,11=1,14=-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=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-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=1,11=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 1.2371 -0.71829 -0.29586 H 1.79694 -1.22206 -1.10076 C 1.24586 0.70441 -0.29451 H 1.81229 1.20281 -1.09815 C 0.41808 -1.43288 0.51982 H 0.29834 -2.51727 0.39062 H 0.04885 -1.0402 1.47869 C 0.43491 1.42734 0.52189 H 0.05987 1.0372 1.47956 H 0.32815 2.51333 0.39478 C -1.49614 -0.66981 -0.25058 H -1.97517 -1.23479 0.56207 H -1.27978 -1.24654 -1.16091 C -1.48554 0.6873 -0.25546 H -1.25802 1.25326 -1.16967 H -1.95705 1.2659 0.552 The following ModRedundant input section has been read: B 5 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) 1.1023 estimate D2E/DX2 ! ! R2 R(1,3) 1.4227 estimate D2E/DX2 ! ! R3 R(1,5) 1.359 estimate D2E/DX2 ! ! R4 R(1,11) 2.734 estimate D2E/DX2 ! ! R5 R(1,13) 2.7133 estimate D2E/DX2 ! ! R6 R(3,4) 1.1023 estimate D2E/DX2 ! ! R7 R(3,8) 1.359 estimate D2E/DX2 ! ! R8 R(3,14) 2.7317 estimate D2E/DX2 ! ! R9 R(3,15) 2.7086 estimate D2E/DX2 ! ! R10 R(5,6) 1.0986 estimate D2E/DX2 ! ! R11 R(5,7) 1.1 estimate D2E/DX2 ! ! R12 R(5,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R13 R(5,12) 2.4018 estimate D2E/DX2 ! ! R14 R(5,13) 2.3963 estimate D2E/DX2 ! ! R15 R(6,11) 2.6541 estimate D2E/DX2 ! ! R16 R(7,11) 2.3483 estimate D2E/DX2 ! ! R17 R(8,9) 1.1 estimate D2E/DX2 ! ! R18 R(8,10) 1.0986 estimate D2E/DX2 ! ! R19 R(8,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R20 R(8,15) 2.3995 estimate D2E/DX2 ! ! R21 R(8,16) 2.3976 estimate D2E/DX2 ! ! R22 R(9,14) 2.3497 estimate D2E/DX2 ! ! R23 R(10,14) 2.6546 estimate D2E/DX2 ! ! R24 R(11,12) 1.0996 estimate D2E/DX2 ! ! R25 R(11,13) 1.0991 estimate D2E/DX2 ! ! R26 R(11,14) 1.3572 estimate D2E/DX2 ! ! R27 R(14,15) 1.099 estimate D2E/DX2 ! ! R28 R(14,16) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.0373 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.2693 estimate D2E/DX2 ! ! A3 A(2,1,11) 121.866 estimate D2E/DX2 ! ! A4 A(2,1,13) 98.589 estimate D2E/DX2 ! ! A5 A(3,1,5) 121.9356 estimate D2E/DX2 ! ! A6 A(3,1,11) 89.3358 estimate D2E/DX2 ! ! A7 A(3,1,13) 101.5779 estimate D2E/DX2 ! ! A8 A(1,3,4) 117.0396 estimate D2E/DX2 ! ! A9 A(1,3,8) 121.9284 estimate D2E/DX2 ! ! A10 A(1,3,14) 89.2891 estimate D2E/DX2 ! ! A11 A(1,3,15) 101.34 estimate D2E/DX2 ! ! A12 A(4,3,8) 120.2711 estimate D2E/DX2 ! ! A13 A(4,3,14) 121.8064 estimate D2E/DX2 ! ! A14 A(4,3,15) 98.5017 estimate D2E/DX2 ! ! A15 A(1,5,6) 120.9393 estimate D2E/DX2 ! ! A16 A(1,5,7) 122.5345 estimate D2E/DX2 ! ! A17 A(1,5,12) 124.5919 estimate D2E/DX2 ! ! A18 A(6,5,7) 114.7277 estimate D2E/DX2 ! ! A19 A(6,5,12) 88.5601 estimate D2E/DX2 ! ! A20 A(6,5,13) 85.2415 estimate D2E/DX2 ! ! A21 A(7,5,12) 67.713 estimate D2E/DX2 ! ! A22 A(7,5,13) 110.2317 estimate D2E/DX2 ! ! A23 A(12,5,13) 45.5665 estimate D2E/DX2 ! ! A24 A(3,8,9) 122.5339 estimate D2E/DX2 ! ! A25 A(3,8,10) 120.9538 estimate D2E/DX2 ! ! A26 A(3,8,16) 124.5461 estimate D2E/DX2 ! ! A27 A(9,8,10) 114.721 estimate D2E/DX2 ! ! A28 A(9,8,15) 110.3326 estimate D2E/DX2 ! ! A29 A(9,8,16) 67.9782 estimate D2E/DX2 ! ! A30 A(10,8,15) 85.5029 estimate D2E/DX2 ! ! A31 A(10,8,16) 88.3421 estimate D2E/DX2 ! ! A32 A(15,8,16) 45.5809 estimate D2E/DX2 ! ! A33 A(1,11,6) 46.8232 estimate D2E/DX2 ! ! A34 A(1,11,7) 49.5846 estimate D2E/DX2 ! ! A35 A(1,11,12) 116.0173 estimate D2E/DX2 ! ! A36 A(1,11,14) 90.5652 estimate D2E/DX2 ! ! A37 A(5,11,14) 109.9559 estimate D2E/DX2 ! ! A38 A(6,11,7) 42.9025 estimate D2E/DX2 ! ! A39 A(6,11,12) 76.0156 estimate D2E/DX2 ! ! A40 A(6,11,13) 72.6481 estimate D2E/DX2 ! ! A41 A(6,11,14) 133.7592 estimate D2E/DX2 ! ! A42 A(7,11,12) 70.2048 estimate D2E/DX2 ! ! A43 A(7,11,13) 113.4291 estimate D2E/DX2 ! ! A44 A(7,11,14) 98.9298 estimate D2E/DX2 ! ! A45 A(12,11,13) 115.3564 estimate D2E/DX2 ! ! A46 A(12,11,14) 121.3224 estimate D2E/DX2 ! ! A47 A(13,11,14) 121.3442 estimate D2E/DX2 ! ! A48 A(3,14,9) 49.6087 estimate D2E/DX2 ! ! A49 A(3,14,10) 46.846 estimate D2E/DX2 ! ! A50 A(3,14,11) 90.8094 estimate D2E/DX2 ! ! A51 A(3,14,16) 115.846 estimate D2E/DX2 ! ! A52 A(8,14,11) 109.9939 estimate D2E/DX2 ! ! A53 A(9,14,10) 42.8884 estimate D2E/DX2 ! ! A54 A(9,14,11) 98.7079 estimate D2E/DX2 ! ! A55 A(9,14,15) 113.6648 estimate D2E/DX2 ! ! A56 A(9,14,16) 70.2107 estimate D2E/DX2 ! ! A57 A(10,14,11) 133.8138 estimate D2E/DX2 ! ! A58 A(10,14,15) 73.0267 estimate D2E/DX2 ! ! A59 A(10,14,16) 75.5896 estimate D2E/DX2 ! ! A60 A(11,14,15) 121.3023 estimate D2E/DX2 ! ! A61 A(11,14,16) 121.3456 estimate D2E/DX2 ! ! A62 A(15,14,16) 115.3808 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.03 estimate D2E/DX2 ! ! D2 D(2,1,3,8) 169.9957 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 125.8043 estimate D2E/DX2 ! ! D4 D(2,1,3,15) 105.7322 estimate D2E/DX2 ! ! D5 D(5,1,3,4) -170.0761 estimate D2E/DX2 ! ! D6 D(5,1,3,8) -0.0504 estimate D2E/DX2 ! ! D7 D(5,1,3,14) -44.2418 estimate D2E/DX2 ! ! D8 D(5,1,3,15) -64.3139 estimate D2E/DX2 ! ! D9 D(11,1,3,4) -125.9627 estimate D2E/DX2 ! ! D10 D(11,1,3,8) 44.063 estimate D2E/DX2 ! ! D11 D(11,1,3,14) -0.1284 estimate D2E/DX2 ! ! D12 D(11,1,3,15) -20.2005 estimate D2E/DX2 ! ! D13 D(13,1,3,4) -106.034 estimate D2E/DX2 ! ! D14 D(13,1,3,8) 63.9917 estimate D2E/DX2 ! ! D15 D(13,1,3,14) 19.8003 estimate D2E/DX2 ! ! D16 D(13,1,3,15) -0.2719 estimate D2E/DX2 ! ! D17 D(2,1,5,6) -0.1598 estimate D2E/DX2 ! ! D18 D(2,1,5,7) 163.7569 estimate D2E/DX2 ! ! D19 D(2,1,5,12) -112.3571 estimate D2E/DX2 ! ! D20 D(3,1,5,6) 169.5712 estimate D2E/DX2 ! ! D21 D(3,1,5,7) -26.5121 estimate D2E/DX2 ! ! D22 D(3,1,5,12) 57.3739 estimate D2E/DX2 ! ! D23 D(2,1,11,6) 78.4644 estimate D2E/DX2 ! ! D24 D(2,1,11,7) 137.1103 estimate D2E/DX2 ! ! D25 D(2,1,11,12) 112.6992 estimate D2E/DX2 ! ! D26 D(2,1,11,14) -121.6165 estimate D2E/DX2 ! ! D27 D(3,1,11,6) -159.6606 estimate D2E/DX2 ! ! D28 D(3,1,11,7) -101.0147 estimate D2E/DX2 ! ! D29 D(3,1,11,12) -125.4258 estimate D2E/DX2 ! ! D30 D(3,1,11,14) 0.2585 estimate D2E/DX2 ! ! D31 D(1,3,8,9) 26.498 estimate D2E/DX2 ! ! D32 D(1,3,8,10) -169.5539 estimate D2E/DX2 ! ! D33 D(1,3,8,16) -57.7173 estimate D2E/DX2 ! ! D34 D(4,3,8,9) -163.792 estimate D2E/DX2 ! ! D35 D(4,3,8,10) 0.1562 estimate D2E/DX2 ! ! D36 D(4,3,8,16) 111.9927 estimate D2E/DX2 ! ! D37 D(1,3,14,9) 101.0236 estimate D2E/DX2 ! ! D38 D(1,3,14,10) 159.6256 estimate D2E/DX2 ! ! D39 D(1,3,14,11) 0.2587 estimate D2E/DX2 ! ! D40 D(1,3,14,16) 126.056 estimate D2E/DX2 ! ! D41 D(4,3,14,9) -137.1545 estimate D2E/DX2 ! ! D42 D(4,3,14,10) -78.5525 estimate D2E/DX2 ! ! D43 D(4,3,14,11) 122.0806 estimate D2E/DX2 ! ! D44 D(4,3,14,16) -112.122 estimate D2E/DX2 ! ! D45 D(11,5,13,1) 110.8474 estimate D2E/DX2 ! ! D46 D(14,8,15,3) -111.3398 estimate D2E/DX2 ! ! D47 D(1,11,14,3) -0.1346 estimate D2E/DX2 ! ! D48 D(1,11,14,8) -23.1179 estimate D2E/DX2 ! ! D49 D(1,11,14,9) -49.3314 estimate D2E/DX2 ! ! D50 D(1,11,14,10) -21.0049 estimate D2E/DX2 ! ! D51 D(1,11,14,15) 75.3056 estimate D2E/DX2 ! ! D52 D(1,11,14,16) -121.4075 estimate D2E/DX2 ! ! D53 D(5,11,14,3) 22.6092 estimate D2E/DX2 ! ! D54 D(5,11,14,8) -0.3741 estimate D2E/DX2 ! ! D55 D(5,11,14,9) -26.5876 estimate D2E/DX2 ! ! D56 D(5,11,14,10) 1.739 estimate D2E/DX2 ! ! D57 D(5,11,14,15) 98.0495 estimate D2E/DX2 ! ! D58 D(5,11,14,16) -98.6636 estimate D2E/DX2 ! ! D59 D(6,11,14,3) 20.1493 estimate D2E/DX2 ! ! D60 D(6,11,14,8) -2.834 estimate D2E/DX2 ! ! D61 D(6,11,14,9) -29.0475 estimate D2E/DX2 ! ! D62 D(6,11,14,10) -0.721 estimate D2E/DX2 ! ! D63 D(6,11,14,15) 95.5895 estimate D2E/DX2 ! ! D64 D(6,11,14,16) -101.1236 estimate D2E/DX2 ! ! D65 D(7,11,14,3) 48.9638 estimate D2E/DX2 ! ! D66 D(7,11,14,8) 25.9805 estimate D2E/DX2 ! ! D67 D(7,11,14,9) -0.2329 estimate D2E/DX2 ! ! D68 D(7,11,14,10) 28.0936 estimate D2E/DX2 ! ! D69 D(7,11,14,15) 124.4041 estimate D2E/DX2 ! ! D70 D(7,11,14,16) -72.309 estimate D2E/DX2 ! ! D71 D(12,11,14,3) 121.1646 estimate D2E/DX2 ! ! D72 D(12,11,14,8) 98.1813 estimate D2E/DX2 ! ! D73 D(12,11,14,9) 71.9678 estimate D2E/DX2 ! ! D74 D(12,11,14,10) 100.2943 estimate D2E/DX2 ! ! D75 D(12,11,14,15) -163.3952 estimate D2E/DX2 ! ! D76 D(12,11,14,16) -0.1082 estimate D2E/DX2 ! ! D77 D(13,11,14,3) -75.5756 estimate D2E/DX2 ! ! D78 D(13,11,14,8) -98.5589 estimate D2E/DX2 ! ! D79 D(13,11,14,9) -124.7724 estimate D2E/DX2 ! ! D80 D(13,11,14,10) -96.4459 estimate D2E/DX2 ! ! D81 D(13,11,14,15) -0.1354 estimate D2E/DX2 ! ! D82 D(13,11,14,16) 163.1516 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 1.237102 -0.718292 -0.295862 2 1 0 1.796944 -1.222057 -1.100757 3 6 0 1.245863 0.704407 -0.294513 4 1 0 1.812290 1.202806 -1.098152 5 6 0 0.418077 -1.432881 0.519823 6 1 0 0.298337 -2.517267 0.390622 7 1 0 0.048853 -1.040198 1.478689 8 6 0 0.434906 1.427342 0.521885 9 1 0 0.059867 1.037201 1.479562 10 1 0 0.328151 2.513326 0.394776 11 6 0 -1.496143 -0.669810 -0.250583 12 1 0 -1.975167 -1.234792 0.562072 13 1 0 -1.279778 -1.246542 -1.160907 14 6 0 -1.485542 0.687295 -0.255456 15 1 0 -1.258019 1.253263 -1.169673 16 1 0 -1.957049 1.265902 0.552000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102297 0.000000 3 C 1.422727 2.159857 0.000000 4 H 2.159891 2.424913 1.102305 0.000000 5 C 1.358963 2.138224 2.432360 3.392421 0.000000 6 H 2.142160 2.479436 3.427302 4.283392 1.098601 7 H 2.159766 3.121288 2.760566 3.844592 1.099977 8 C 2.432278 3.392260 1.358967 2.138252 2.860273 9 H 2.760393 3.844441 2.159787 3.121381 2.674083 10 H 3.427321 4.283347 2.142312 2.479711 3.949212 11 C 2.734050 3.445605 3.067409 3.894970 2.200009 12 H 3.364743 4.122376 3.856069 4.800319 2.401800 13 H 2.713307 3.077407 3.306917 3.945140 2.396307 14 C 3.064327 3.890356 2.731738 3.442613 2.952959 15 H 3.297909 3.932526 2.708611 3.071556 3.588741 16 H 3.854672 4.797292 3.360135 4.115203 3.595231 6 7 8 9 10 6 H 0.000000 7 H 1.851449 0.000000 8 C 3.949154 2.674559 0.000000 9 H 3.725171 2.077428 1.100004 0.000000 10 H 5.030683 3.725642 1.098597 1.851400 0.000000 11 C 2.654129 2.348315 2.953592 2.885906 3.725170 12 H 2.615905 2.230406 3.591243 3.185138 4.402460 13 H 2.551947 2.962314 3.594661 3.739279 4.375179 14 C 3.724092 2.888920 2.200011 2.349683 2.654557 15 H 4.367340 3.739211 2.399514 2.966808 2.559530 16 H 4.407400 3.193821 2.397586 2.231732 2.608242 11 12 13 14 15 11 C 0.000000 12 H 1.099580 0.000000 13 H 1.099147 1.858053 0.000000 14 C 1.357155 2.145345 2.145205 0.000000 15 H 2.144677 3.115070 2.499915 1.099036 0.000000 16 H 2.145590 2.500780 3.115304 1.099586 1.858214 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237101 0.718294 -0.295862 2 1 0 -1.796942 1.222060 -1.100757 3 6 0 -1.245864 -0.704405 -0.294513 4 1 0 -1.812291 -1.202803 -1.098152 5 6 0 -0.418075 1.432882 0.519823 6 1 0 -0.298334 2.517268 0.390622 7 1 0 -0.048851 1.040198 1.478689 8 6 0 -0.434908 -1.427341 0.521885 9 1 0 -0.059868 -1.037201 1.479562 10 1 0 -0.328154 -2.513325 0.394776 11 6 0 1.496144 0.669808 -0.250583 12 1 0 1.975169 1.234790 0.562072 13 1 0 1.279780 1.246541 -1.160907 14 6 0 1.485541 -0.687297 -0.255456 15 1 0 1.258018 -1.253264 -1.169673 16 1 0 1.957047 -1.265904 0.552000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3177345 3.7966719 2.4179425 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 141.9740853185 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) = 0.107453821680 A.U. after 13 cycles Convg = 0.9375D-08 -V/T = 1.0050 ********************************************************************** 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 -- -1.36492 -1.17896 -1.11583 -0.88818 -0.80705 Alpha occ. eigenvalues -- -0.68744 -0.62039 -0.58470 -0.53731 -0.51323 Alpha occ. eigenvalues -- -0.50278 -0.46204 -0.45508 -0.43832 -0.42433 Alpha occ. eigenvalues -- -0.33275 -0.32739 Alpha virt. eigenvalues -- 0.02106 0.04187 0.10180 0.15064 0.15444 Alpha virt. eigenvalues -- 0.15578 0.16172 0.16759 0.16921 0.18909 Alpha virt. eigenvalues -- 0.19081 0.19142 0.20780 0.20781 0.21366 Alpha virt. eigenvalues -- 0.21645 0.22295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.160117 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878457 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.159877 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878457 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.176807 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.894284 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.886923 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.176859 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.886949 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.894262 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.221498 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.893386 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 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 0.888815 0.000000 0.000000 0.000000 14 C 0.000000 4.221212 0.000000 0.000000 15 H 0.000000 0.000000 0.888919 0.000000 16 H 0.000000 0.000000 0.000000 0.893177 Mulliken atomic charges: 1 1 C -0.160117 2 H 0.121543 3 C -0.159877 4 H 0.121543 5 C -0.176807 6 H 0.105716 7 H 0.113077 8 C -0.176859 9 H 0.113051 10 H 0.105738 11 C -0.221498 12 H 0.106614 13 H 0.111185 14 C -0.221212 15 H 0.111081 16 H 0.106823 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038574 3 C -0.038334 5 C 0.041985 8 C 0.041930 11 C -0.003699 14 C -0.003308 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3916 Y= -0.0038 Z= 0.1418 Tot= 0.4165 N-N= 1.419740853185D+02 E-N=-2.398520984714D+02 KE=-2.139977415720D+01 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 -0.000020159 0.000030132 0.000000044 2 1 0.000036312 -0.000041706 0.000035624 3 6 -0.000048065 -0.000040727 -0.000022696 4 1 0.000034648 0.000039924 0.000042629 5 6 0.018649894 -0.007370177 0.007494042 6 1 -0.000005638 -0.000038636 -0.000001469 7 1 0.000013897 0.000004230 -0.000008692 8 6 0.018718500 0.007114592 0.007527467 9 1 0.000006405 -0.000002422 -0.000030985 10 1 0.000011851 0.000033926 -0.000018879 11 6 -0.018685144 0.007352269 -0.007540658 12 1 0.000034107 -0.000039724 0.000027197 13 1 0.000033109 0.000043537 0.000018963 14 6 -0.018799617 -0.007158068 -0.007525328 15 1 0.000021296 0.000049535 -0.000015521 16 1 -0.000001397 0.000023314 0.000018262 ------------------------------------------------------------------- Cartesian Forces: Max 0.018799617 RMS 0.006186910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005726438 RMS 0.001193193 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00011283 RMS(Int)= 0.00032764 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00032764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237185 -0.718431 -0.295811 2 1 0 1.797005 -1.222185 -1.100729 3 6 0 1.245815 0.704353 -0.294498 4 1 0 1.812215 1.202742 -1.098163 5 6 0 0.418462 -1.433150 0.519934 6 1 0 0.298465 -2.517301 0.390658 7 1 0 0.049043 -1.040372 1.478692 8 6 0 0.434828 1.427352 0.521874 9 1 0 0.059778 1.037249 1.479555 10 1 0 0.328078 2.513344 0.394743 11 6 0 -1.496303 -0.669622 -0.250641 12 1 0 -1.975142 -1.234673 0.561927 13 1 0 -1.279810 -1.246339 -1.160852 14 6 0 -1.485668 0.687398 -0.255480 15 1 0 -1.258113 1.253326 -1.169664 16 1 0 -1.957145 1.266011 0.551981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102297 0.000000 3 C 1.422811 2.159946 0.000000 4 H 2.159939 2.424976 1.102305 0.000000 5 C 1.358886 2.138092 2.432433 3.392449 0.000000 6 H 2.142047 2.479351 3.427238 4.283310 1.098406 7 H 2.159674 3.121192 2.760531 3.844544 1.099982 8 C 2.432441 3.392404 1.359003 2.138261 2.860549 9 H 2.760549 3.844589 2.159808 3.121386 2.674397 10 H 3.427494 4.283498 2.142369 2.479739 3.949513 11 C 2.734297 3.445845 3.067400 3.894911 2.200701 12 H 3.364709 4.122338 3.855885 4.800100 2.402185 13 H 2.713347 3.077497 3.306743 3.944939 2.396679 14 C 3.064623 3.890616 2.731814 3.442633 2.953591 15 H 3.298176 3.932766 2.708679 3.071577 3.589261 16 H 3.854933 4.797521 3.360199 4.115222 3.595832 6 7 8 9 10 6 H 0.000000 7 H 1.851310 0.000000 8 C 3.949189 2.674695 0.000000 9 H 3.725251 2.077650 1.099999 0.000000 10 H 5.030734 3.725817 1.098607 1.851394 0.000000 11 C 2.654501 2.348647 2.953531 2.885893 3.725072 12 H 2.616057 2.230590 3.591091 3.185054 4.402318 13 H 2.552152 2.962341 3.594464 3.739121 4.374974 14 C 3.724342 2.889270 2.200026 2.349712 2.654533 15 H 4.367513 3.739452 2.399507 2.966798 2.559495 16 H 4.407636 3.194212 2.397597 2.231750 2.608219 11 12 13 14 15 11 C 0.000000 12 H 1.099471 0.000000 13 H 1.099070 1.857846 0.000000 14 C 1.357071 2.145249 2.145091 0.000000 15 H 2.144544 3.114912 2.499775 1.098994 0.000000 16 H 2.145520 2.500769 3.115202 1.099580 1.858189 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238861 0.715511 -0.295820 2 1 0 -1.799860 1.217949 -1.100738 3 6 0 -1.244153 -0.707290 -0.294507 4 1 0 -1.809383 -1.207006 -1.098172 5 6 0 -0.421815 1.432147 0.519925 6 1 0 -0.304362 2.516577 0.390649 7 1 0 -0.051476 1.040237 1.478683 8 6 0 -0.431473 -1.428385 0.521865 9 1 0 -0.057339 -1.037404 1.479546 10 1 0 -0.322177 -2.514124 0.394734 11 6 0 1.494735 0.673112 -0.250650 12 1 0 1.972247 1.239284 0.561918 13 1 0 1.276890 1.249320 -1.160861 14 6 0 1.487283 -0.683929 -0.255489 15 1 0 1.261055 -1.250389 -1.169673 16 1 0 1.960115 -1.261435 0.551972 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3173418 3.7962174 2.4176476 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 141.9715046474 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) = 0.107425257777 A.U. after 11 cycles Convg = 0.2077D-08 -V/T = 1.0050 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 -0.000009768 0.000070739 -0.000011424 2 1 0.000040763 -0.000029482 0.000025994 3 6 -0.000096878 -0.000018728 0.000029550 4 1 0.000031522 0.000036171 0.000041804 5 6 0.018613908 -0.007242860 0.007523266 6 1 -0.000003816 -0.000164781 -0.000012603 7 1 0.000004349 0.000005042 -0.000012928 8 6 0.018823181 0.007073425 0.007492392 9 1 -0.000001150 -0.000008748 -0.000034361 10 1 0.000013707 0.000023906 -0.000023024 11 6 -0.018678971 0.007362786 -0.007549066 12 1 0.000014633 -0.000073204 0.000089838 13 1 0.000058171 0.000016136 -0.000022293 14 6 -0.018845399 -0.007153815 -0.007525777 15 1 0.000033318 0.000073014 -0.000036865 16 1 0.000002428 0.000030399 0.000025496 ------------------------------------------------------------------- Cartesian Forces: Max 0.018845399 RMS 0.006189986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005724153 RMS 0.001191780 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00011278 RMS(Int)= 0.00032765 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00032765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237054 -0.718238 -0.295848 2 1 0 1.796869 -1.221993 -1.100768 3 6 0 1.245948 0.704545 -0.294462 4 1 0 1.812351 1.202932 -1.098125 5 6 0 0.417999 -1.432890 0.519811 6 1 0 0.298265 -2.517284 0.390589 7 1 0 0.048764 -1.040245 1.478682 8 6 0 0.435294 1.427606 0.521997 9 1 0 0.060059 1.037374 1.479566 10 1 0 0.328279 2.513358 0.394813 11 6 0 -1.496270 -0.669912 -0.250608 12 1 0 -1.975265 -1.234901 0.562052 13 1 0 -1.279872 -1.246604 -1.160898 14 6 0 -1.485704 0.687109 -0.255515 15 1 0 -1.258054 1.253062 -1.169617 16 1 0 -1.957025 1.265783 0.551855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102297 0.000000 3 C 1.422811 2.159905 0.000000 4 H 2.159979 2.424976 1.102305 0.000000 5 C 1.358999 2.138232 2.432523 3.392564 0.000000 6 H 2.142216 2.479464 3.427474 4.283542 1.098611 7 H 2.159787 3.121293 2.760722 3.844739 1.099972 8 C 2.432352 3.392289 1.358890 2.138121 2.860549 9 H 2.760359 3.844394 2.159695 3.121286 2.674220 10 H 3.427258 4.283265 2.142200 2.479627 3.949246 11 C 2.734126 3.445625 3.067705 3.895229 2.200025 12 H 3.364807 4.122394 3.856329 4.800547 2.401811 13 H 2.713375 3.077427 3.307183 3.945379 2.396300 14 C 3.064317 3.890297 2.731985 3.442853 2.952899 15 H 3.297735 3.932326 2.708651 3.071646 3.588545 16 H 3.854489 4.797073 3.360101 4.115165 3.595080 6 7 8 9 10 6 H 0.000000 7 H 1.851443 0.000000 8 C 3.949456 2.674872 0.000000 9 H 3.725347 2.077650 1.100009 0.000000 10 H 5.030734 3.725721 1.098402 1.851259 0.000000 11 C 2.654105 2.348344 2.954224 2.886258 3.725420 12 H 2.615883 2.230424 3.591843 3.185531 4.402696 13 H 2.551912 2.962304 3.595182 3.739522 4.375352 14 C 3.723994 2.888907 2.200703 2.350016 2.654929 15 H 4.367136 3.739053 2.399885 2.966835 2.559734 16 H 4.407259 3.193738 2.397972 2.231916 2.608395 11 12 13 14 15 11 C 0.000000 12 H 1.099574 0.000000 13 H 1.099105 1.858027 0.000000 14 C 1.357071 2.145275 2.145072 0.000000 15 H 2.144563 3.114968 2.499777 1.098958 0.000000 16 H 2.145496 2.500771 3.115148 1.099479 1.858007 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235366 0.721145 -0.295857 2 1 0 -1.794001 1.226207 -1.100777 3 6 0 -1.247585 -0.701613 -0.294471 4 1 0 -1.815152 -1.198675 -1.098134 5 6 0 -0.414642 1.433880 0.519803 6 1 0 -0.292373 2.517992 0.390580 7 1 0 -0.046325 1.040374 1.478673 8 6 0 -0.438623 -1.426567 0.521988 9 1 0 -0.062477 -1.037213 1.479557 10 1 0 -0.334147 -2.512566 0.394804 11 6 0 1.497838 0.666430 -0.250616 12 1 0 1.978152 1.230298 0.562043 13 1 0 1.282789 1.243627 -1.160907 14 6 0 1.484100 -0.690563 -0.255524 15 1 0 1.255128 -1.255981 -1.169626 16 1 0 1.954068 -1.270336 0.551846 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3173493 3.7962107 2.4176479 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 141.9715025124 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) = 0.107425327568 A.U. after 10 cycles Convg = 0.5445D-08 -V/T = 1.0050 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 -0.000069130 0.000008891 0.000052258 2 1 0.000033232 -0.000037874 0.000034804 3 6 -0.000038467 -0.000081094 -0.000033966 4 1 0.000038959 0.000027705 0.000033027 5 6 0.018754994 -0.007330269 0.007458973 6 1 -0.000003706 -0.000028767 -0.000005594 7 1 0.000006390 0.000010681 -0.000012053 8 6 0.018681369 0.006987356 0.007555811 9 1 -0.000003203 -0.000003366 -0.000034821 10 1 0.000015222 0.000160248 -0.000029854 11 6 -0.018731360 0.007349157 -0.007540386 12 1 0.000037779 -0.000046632 0.000034288 13 1 0.000044868 0.000019647 -0.000002369 14 6 -0.018794033 -0.007168840 -0.007532532 15 1 0.000046830 0.000076315 -0.000057504 16 1 -0.000019742 0.000056842 0.000079917 ------------------------------------------------------------------- Cartesian Forces: Max 0.018794033 RMS 0.006190022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005738161 RMS 0.001191787 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 -- first step. ITU= 0 Eigenvalues --- -0.00785 0.01229 0.02172 0.02636 0.02679 Eigenvalues --- 0.03035 0.03167 0.03775 0.03952 0.04675 Eigenvalues --- 0.04756 0.04937 0.05432 0.05644 0.05662 Eigenvalues --- 0.05964 0.06400 0.06468 0.07629 0.08619 Eigenvalues --- 0.09083 0.10697 0.10879 0.12324 0.12685 Eigenvalues --- 0.13320 0.13387 0.15585 0.25346 0.25606 Eigenvalues --- 0.27985 0.28185 0.28519 0.28897 0.29484 Eigenvalues --- 0.30103 0.33429 0.33431 0.36832 0.38745 Eigenvalues --- 0.41568 0.50217 Eigenvectors required to have negative eigenvalues: R12 R19 R23 R15 R13 1 0.34613 0.34543 0.24019 0.23997 0.20599 R21 R14 R20 D21 D31 1 0.20386 0.18104 0.17971 0.17445 -0.17415 RFO step: Lambda0=1.141130687D-02 Lambda=-3.50371737D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.01164167 RMS(Int)= 0.00034036 Iteration 2 RMS(Cart)= 0.00021591 RMS(Int)= 0.00021997 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00021997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08304 0.00001 0.00000 -0.00025 -0.00025 2.08279 R2 2.68856 0.00135 0.00000 -0.00890 -0.00885 2.67972 R3 2.56807 -0.00037 0.00000 0.01975 0.01984 2.58791 R4 5.16661 0.00263 0.00000 -0.05420 -0.05410 5.11251 R5 5.12741 0.00086 0.00000 -0.00034 -0.00029 5.12712 R6 2.08305 0.00000 0.00000 -0.00029 -0.00029 2.08276 R7 2.56808 -0.00038 0.00000 0.01969 0.01978 2.58785 R8 5.16224 0.00263 0.00000 -0.05410 -0.05400 5.10823 R9 5.11853 0.00090 0.00000 0.00007 0.00011 5.11865 R10 2.07605 -0.00146 0.00000 -0.00013 -0.00015 2.07590 R11 2.07866 -0.00001 0.00000 -0.00051 -0.00033 2.07833 R12 4.15742 0.00573 0.00000 -0.12319 -0.12334 4.03408 R13 4.53874 0.00321 0.00000 -0.07128 -0.07123 4.46752 R14 4.52836 0.00296 0.00000 -0.06009 -0.06013 4.46823 R15 5.01558 0.00282 0.00000 -0.09229 -0.09227 4.92331 R16 4.43767 0.00292 0.00000 -0.04386 -0.04406 4.39362 R17 2.07871 -0.00002 0.00000 -0.00048 -0.00029 2.07841 R18 2.07605 -0.00146 0.00000 -0.00014 -0.00016 2.07589 R19 4.15742 0.00571 0.00000 -0.12280 -0.12295 4.03447 R20 4.53442 0.00295 0.00000 -0.05947 -0.05952 4.47491 R21 4.53078 0.00323 0.00000 -0.07007 -0.07001 4.46077 R22 4.44026 0.00291 0.00000 -0.04305 -0.04325 4.39701 R23 5.01639 0.00282 0.00000 -0.09226 -0.09224 4.92415 R24 2.07791 -0.00091 0.00000 -0.00084 -0.00085 2.07705 R25 2.07709 -0.00098 0.00000 -0.00333 -0.00334 2.07375 R26 2.56465 -0.00129 0.00000 0.01515 0.01510 2.57976 R27 2.07688 -0.00093 0.00000 -0.00319 -0.00320 2.07368 R28 2.07792 -0.00091 0.00000 -0.00075 -0.00076 2.07716 A1 2.04269 -0.00009 0.00000 0.01080 0.01078 2.05346 A2 2.09910 -0.00061 0.00000 -0.00400 -0.00383 2.09527 A3 2.12696 -0.00029 0.00000 0.00543 0.00513 2.13209 A4 1.72070 0.00005 0.00000 0.00365 0.00359 1.72429 A5 2.12818 0.00079 0.00000 -0.00969 -0.00998 2.11820 A6 1.55920 -0.00026 0.00000 0.00210 0.00211 1.56131 A7 1.77287 -0.00041 0.00000 -0.00017 -0.00034 1.77252 A8 2.04273 -0.00009 0.00000 0.01081 0.01078 2.05351 A9 2.12805 0.00079 0.00000 -0.00966 -0.00994 2.11811 A10 1.55839 -0.00024 0.00000 0.00231 0.00232 1.56071 A11 1.76872 -0.00037 0.00000 0.00014 -0.00004 1.76868 A12 2.09913 -0.00061 0.00000 -0.00401 -0.00384 2.09528 A13 2.12592 -0.00029 0.00000 0.00527 0.00496 2.13088 A14 1.71918 0.00004 0.00000 0.00353 0.00347 1.72265 A15 2.11079 0.00097 0.00000 -0.01271 -0.01322 2.09756 A16 2.13863 -0.00025 0.00000 0.00129 0.00025 2.13888 A17 2.17454 -0.00165 0.00000 0.02805 0.02805 2.20259 A18 2.00238 0.00008 0.00000 -0.00595 -0.00683 1.99554 A19 1.54567 -0.00068 0.00000 0.01058 0.01068 1.55634 A20 1.48774 -0.00038 0.00000 0.00339 0.00346 1.49120 A21 1.18181 -0.00059 0.00000 0.02283 0.02277 1.20458 A22 1.92391 -0.00167 0.00000 0.03918 0.03913 1.96303 A23 0.79528 -0.00102 0.00000 0.01234 0.01231 0.80759 A24 2.13862 -0.00024 0.00000 0.00137 0.00032 2.13894 A25 2.11104 0.00096 0.00000 -0.01274 -0.01327 2.09778 A26 2.17374 -0.00164 0.00000 0.02793 0.02793 2.20167 A27 2.00226 0.00007 0.00000 -0.00589 -0.00679 1.99547 A28 1.92567 -0.00167 0.00000 0.03940 0.03936 1.96502 A29 1.18644 -0.00060 0.00000 0.02300 0.02294 1.20938 A30 1.49231 -0.00041 0.00000 0.00317 0.00324 1.49555 A31 1.54186 -0.00067 0.00000 0.01049 0.01060 1.55246 A32 0.79554 -0.00102 0.00000 0.01225 0.01221 0.80774 A33 0.81722 -0.00056 0.00000 0.01291 0.01293 0.83015 A34 0.86541 -0.00067 0.00000 0.01425 0.01420 0.87961 A35 2.02488 -0.00109 0.00000 0.02864 0.02874 2.05362 A36 1.58066 0.00026 0.00000 -0.00204 -0.00205 1.57861 A37 1.91909 0.00024 0.00000 0.00512 0.00508 1.92418 A38 0.74879 -0.00074 0.00000 0.01130 0.01121 0.75999 A39 1.32672 -0.00068 0.00000 0.01946 0.01956 1.34629 A40 1.26795 -0.00051 0.00000 0.01784 0.01790 1.28585 A41 2.33454 -0.00024 0.00000 0.01186 0.01190 2.34644 A42 1.22530 -0.00040 0.00000 0.01107 0.01113 1.23644 A43 1.97971 -0.00129 0.00000 0.03222 0.03219 2.01190 A44 1.72665 0.00045 0.00000 0.00378 0.00390 1.73055 A45 2.01335 -0.00025 0.00000 0.00379 0.00297 2.01632 A46 2.11748 0.00062 0.00000 -0.01204 -0.01229 2.10519 A47 2.11786 0.00000 0.00000 -0.00585 -0.00631 2.11155 A48 0.86583 -0.00067 0.00000 0.01419 0.01414 0.87998 A49 0.81762 -0.00057 0.00000 0.01289 0.01291 0.83053 A50 1.58492 0.00024 0.00000 -0.00237 -0.00238 1.58254 A51 2.02189 -0.00108 0.00000 0.02910 0.02920 2.05109 A52 1.91976 0.00022 0.00000 0.00478 0.00475 1.92451 A53 0.74854 -0.00075 0.00000 0.01126 0.01116 0.75970 A54 1.72278 0.00044 0.00000 0.00352 0.00365 1.72643 A55 1.98383 -0.00131 0.00000 0.03235 0.03232 2.01614 A56 1.22541 -0.00039 0.00000 0.01142 0.01148 1.23689 A57 2.33549 -0.00025 0.00000 0.01156 0.01160 2.34710 A58 1.27456 -0.00053 0.00000 0.01790 0.01796 1.29252 A59 1.31929 -0.00066 0.00000 0.01990 0.02000 1.33929 A60 2.11712 0.00005 0.00000 -0.00592 -0.00637 2.11075 A61 2.11788 0.00062 0.00000 -0.01212 -0.01237 2.10551 A62 2.01377 -0.00028 0.00000 0.00392 0.00307 2.01685 D1 -0.00052 0.00000 0.00000 0.00012 0.00012 -0.00041 D2 2.96698 0.00052 0.00000 -0.01877 -0.01869 2.94830 D3 2.19570 -0.00053 0.00000 0.01157 0.01138 2.20708 D4 1.84537 -0.00020 0.00000 0.00817 0.00804 1.85342 D5 -2.96839 -0.00052 0.00000 0.01924 0.01915 -2.94924 D6 -0.00088 0.00000 0.00000 0.00034 0.00034 -0.00054 D7 -0.77217 -0.00104 0.00000 0.03069 0.03041 -0.74175 D8 -1.12249 -0.00072 0.00000 0.02728 0.02707 -1.09542 D9 -2.19846 0.00053 0.00000 -0.01142 -0.01123 -2.20970 D10 0.76904 0.00105 0.00000 -0.03031 -0.03004 0.73901 D11 -0.00224 0.00000 0.00000 0.00003 0.00003 -0.00221 D12 -0.35257 0.00033 0.00000 -0.00338 -0.00331 -0.35588 D13 -1.85064 0.00020 0.00000 -0.00796 -0.00784 -1.85848 D14 1.11687 0.00072 0.00000 -0.02685 -0.02664 1.09022 D15 0.34558 -0.00032 0.00000 0.00349 0.00343 0.34901 D16 -0.00474 0.00000 0.00000 0.00008 0.00009 -0.00466 D17 -0.00279 -0.00196 0.00000 0.02480 0.02453 0.02174 D18 2.85810 0.00153 0.00000 -0.05219 -0.05233 2.80577 D19 -1.96100 -0.00035 0.00000 -0.00485 -0.00495 -1.96595 D20 2.95958 -0.00137 0.00000 0.00649 0.00645 2.96602 D21 -0.46272 0.00212 0.00000 -0.07050 -0.07041 -0.53313 D22 1.00136 0.00024 0.00000 -0.02316 -0.02303 0.97834 D23 1.36946 0.00036 0.00000 -0.02399 -0.02404 1.34542 D24 2.39303 -0.00008 0.00000 -0.02152 -0.02163 2.37140 D25 1.96697 -0.00009 0.00000 -0.01208 -0.01191 1.95506 D26 -2.12261 0.00040 0.00000 -0.01703 -0.01702 -2.13963 D27 -2.78660 -0.00004 0.00000 -0.00710 -0.00716 -2.79376 D28 -1.76304 -0.00048 0.00000 -0.00463 -0.00475 -1.76779 D29 -2.18909 -0.00049 0.00000 0.00481 0.00497 -2.18412 D30 0.00451 0.00000 0.00000 -0.00014 -0.00014 0.00437 D31 0.46248 -0.00212 0.00000 0.07026 0.07017 0.53265 D32 -2.95927 0.00135 0.00000 -0.00664 -0.00659 -2.96586 D33 -1.00736 -0.00024 0.00000 0.02259 0.02245 -0.98491 D34 -2.85871 -0.00153 0.00000 0.05218 0.05233 -2.80638 D35 0.00273 0.00195 0.00000 -0.02472 -0.02444 -0.02171 D36 1.95464 0.00036 0.00000 0.00452 0.00460 1.95924 D37 1.76319 0.00048 0.00000 0.00447 0.00458 1.76777 D38 2.78599 0.00004 0.00000 0.00693 0.00698 2.79297 D39 0.00452 0.00000 0.00000 -0.00014 -0.00014 0.00438 D40 2.20009 0.00047 0.00000 -0.00508 -0.00525 2.19484 D41 -2.39380 0.00008 0.00000 0.02142 0.02153 -2.37227 D42 -1.37100 -0.00035 0.00000 0.02388 0.02393 -1.34707 D43 2.13071 -0.00039 0.00000 0.01681 0.01681 2.14752 D44 -1.95690 0.00008 0.00000 0.01187 0.01169 -1.94521 D45 1.93465 -0.00054 0.00000 0.00204 0.00229 1.93694 D46 -1.94325 0.00056 0.00000 -0.00176 -0.00202 -1.94527 D47 -0.00235 0.00000 0.00000 0.00005 0.00006 -0.00229 D48 -0.40348 0.00036 0.00000 -0.00574 -0.00575 -0.40924 D49 -0.86100 0.00069 0.00000 -0.01354 -0.01347 -0.87447 D50 -0.36660 0.00033 0.00000 -0.00163 -0.00151 -0.36812 D51 1.31433 -0.00063 0.00000 0.02849 0.02851 1.34284 D52 -2.11896 0.00091 0.00000 -0.02944 -0.02932 -2.14828 D53 0.39461 -0.00036 0.00000 0.00580 0.00581 0.40041 D54 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00653 D55 -0.46404 0.00033 0.00000 -0.00780 -0.00772 -0.47176 D56 0.03035 -0.00003 0.00000 0.00411 0.00424 0.03459 D57 1.71129 -0.00099 0.00000 0.03423 0.03426 1.74554 D58 -1.72201 0.00056 0.00000 -0.02370 -0.02356 -1.74557 D59 0.35167 -0.00032 0.00000 0.00169 0.00157 0.35324 D60 -0.04946 0.00004 0.00000 -0.00411 -0.00424 -0.05370 D61 -0.50697 0.00037 0.00000 -0.01191 -0.01196 -0.51893 D62 -0.01258 0.00001 0.00000 0.00000 0.00000 -0.01258 D63 1.66835 -0.00096 0.00000 0.03012 0.03002 1.69837 D64 -1.76494 0.00059 0.00000 -0.02781 -0.02780 -1.79274 D65 0.85458 -0.00069 0.00000 0.01371 0.01364 0.86822 D66 0.45345 -0.00033 0.00000 0.00792 0.00783 0.46128 D67 -0.00407 0.00000 0.00000 0.00011 0.00011 -0.00395 D68 0.49033 -0.00036 0.00000 0.01202 0.01207 0.50240 D69 2.17126 -0.00132 0.00000 0.04214 0.04209 2.21335 D70 -1.26203 0.00022 0.00000 -0.01578 -0.01573 -1.27776 D71 2.11472 -0.00092 0.00000 0.02926 0.02914 2.14386 D72 1.71359 -0.00055 0.00000 0.02347 0.02334 1.73692 D73 1.25608 -0.00022 0.00000 0.01566 0.01562 1.27169 D74 1.75047 -0.00058 0.00000 0.02758 0.02757 1.77804 D75 -2.85178 -0.00155 0.00000 0.05770 0.05759 -2.79419 D76 -0.00189 0.00000 0.00000 -0.00023 -0.00023 -0.00212 D77 -1.31904 0.00063 0.00000 -0.02847 -0.02849 -1.34753 D78 -1.72018 0.00099 0.00000 -0.03426 -0.03430 -1.75447 D79 -2.17769 0.00132 0.00000 -0.04207 -0.04201 -2.21970 D80 -1.68330 0.00096 0.00000 -0.03015 -0.03006 -1.71335 D81 -0.00236 0.00000 0.00000 -0.00004 -0.00004 -0.00240 D82 2.84753 0.00154 0.00000 -0.05796 -0.05786 2.78967 Item Value Threshold Converged? Maximum Force 0.005726 0.000450 NO RMS Force 0.001193 0.000300 NO Maximum Displacement 0.059459 0.001800 NO RMS Displacement 0.011651 0.001200 NO Predicted change in Energy= 4.788766D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239778 -0.716013 -0.298364 2 1 0 1.801331 -1.230308 -1.095186 3 6 0 1.248418 0.702005 -0.297123 4 1 0 1.816506 1.210851 -1.092790 5 6 0 0.388871 -1.424310 0.507675 6 1 0 0.278745 -2.509365 0.376251 7 1 0 0.049544 -1.049322 1.484307 8 6 0 0.405736 1.419093 0.509734 9 1 0 0.060956 1.046325 1.485355 10 1 0 0.308578 2.505617 0.380297 11 6 0 -1.464678 -0.673933 -0.239597 12 1 0 -1.966247 -1.227061 0.566980 13 1 0 -1.278623 -1.243539 -1.158932 14 6 0 -1.454207 0.691166 -0.244420 15 1 0 -1.257196 1.250552 -1.167695 16 1 0 -1.948819 1.257946 0.557032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102165 0.000000 3 C 1.418046 2.162511 0.000000 4 H 2.162529 2.441208 1.102149 0.000000 5 C 1.369462 2.145191 2.430584 3.397602 0.000000 6 H 2.143548 2.473738 3.421491 4.285183 1.098519 7 H 2.169255 3.123347 2.770909 3.856418 1.099804 8 C 2.430500 3.397467 1.369432 2.145161 2.843454 9 H 2.770760 3.856314 2.169297 3.123436 2.677205 10 H 3.421494 4.285149 2.143645 2.473914 3.932811 11 C 2.705422 3.421755 3.042599 3.878984 2.134742 12 H 3.359849 4.117943 3.847342 4.796610 2.364108 13 H 2.713154 3.080642 3.303604 3.950725 2.364485 14 C 3.039839 3.874841 2.703161 3.418679 2.904793 15 H 3.295147 3.938847 2.708671 3.074871 3.559675 16 H 3.846475 4.794253 3.355738 4.111180 3.558332 6 7 8 9 10 6 H 0.000000 7 H 1.847172 0.000000 8 C 3.932776 2.677637 0.000000 9 H 3.731015 2.095679 1.099848 0.000000 10 H 5.015073 3.731425 1.098512 1.847161 0.000000 11 C 2.605303 2.325001 2.905290 2.874423 3.693000 12 H 2.592426 2.221822 3.554112 3.181391 4.375221 13 H 2.526757 2.964534 3.565266 3.745691 4.352540 14 C 3.692121 2.877337 2.134951 2.326796 2.605747 15 H 4.345096 3.745678 2.368020 2.969496 2.534387 16 H 4.380338 3.190107 2.360538 2.223908 2.585297 11 12 13 14 15 11 C 0.000000 12 H 1.099130 0.000000 13 H 1.097381 1.857921 0.000000 14 C 1.365148 2.144795 2.147148 0.000000 15 H 2.146639 3.106511 2.494198 1.097343 0.000000 16 H 2.145033 2.485087 3.106626 1.099184 1.858247 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241704 0.717138 -0.282032 2 1 0 -1.812697 1.231994 -1.071752 3 6 0 -1.251599 -0.700872 -0.280770 4 1 0 -1.830030 -1.209151 -1.069315 5 6 0 -0.380167 1.424615 0.513366 6 1 0 -0.270718 2.509580 0.380644 7 1 0 -0.029014 1.049253 1.485664 8 6 0 -0.399555 -1.418773 0.515462 9 1 0 -0.042290 -1.046383 1.486727 10 1 0 -0.304994 -2.505374 0.384757 11 6 0 1.463237 0.672632 -0.257029 12 1 0 1.975330 1.225251 0.543258 13 1 0 1.266232 1.242470 -1.173935 14 6 0 1.451482 -0.692457 -0.261804 15 1 0 1.242461 -1.251600 -1.182582 16 1 0 1.955551 -1.259738 0.533377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3523094 3.8878367 2.4573287 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 142.3848421818 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) = 0.111945909827 A.U. after 13 cycles Convg = 0.9855D-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 -0.000132100 0.008825057 -0.000412846 2 1 0.000324911 0.000287384 0.000672423 3 6 -0.000222495 -0.008860247 -0.000431862 4 1 0.000325867 -0.000288359 0.000661841 5 6 0.013206814 -0.004928416 0.005331218 6 1 -0.000530910 -0.000564545 -0.000370761 7 1 0.001501986 0.000691186 0.001017012 8 6 0.013210663 0.004747685 0.005335320 9 1 0.001465775 -0.000708473 0.000964880 10 1 -0.000512816 0.000568914 -0.000383862 11 6 -0.011319463 -0.000836915 -0.004281594 12 1 -0.001845938 -0.000548692 -0.000003844 13 1 -0.001142603 -0.000572054 -0.001905116 14 6 -0.011348477 0.000983075 -0.004259262 15 1 -0.001113077 0.000652801 -0.001876353 16 1 -0.001868136 0.000551599 -0.000057194 ------------------------------------------------------------------- Cartesian Forces: Max 0.013210663 RMS 0.004407782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006176661 RMS 0.001051693 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 --- -0.01690 0.01229 0.02149 0.02626 0.02674 Eigenvalues --- 0.02947 0.03119 0.03769 0.03944 0.04696 Eigenvalues --- 0.04815 0.04920 0.05456 0.05741 0.05756 Eigenvalues --- 0.05988 0.06355 0.06514 0.07665 0.08671 Eigenvalues --- 0.09090 0.10654 0.10851 0.12402 0.12631 Eigenvalues --- 0.13271 0.13347 0.15673 0.25069 0.25307 Eigenvalues --- 0.27745 0.27971 0.28314 0.28687 0.29149 Eigenvalues --- 0.29789 0.33429 0.33431 0.36805 0.38453 Eigenvalues --- 0.41293 0.50197 Eigenvectors required to have negative eigenvalues: R12 R19 R23 R15 D21 1 0.34009 0.33974 0.24807 0.24762 0.18307 D31 R13 R21 D82 D75 1 -0.18273 0.18090 0.17839 0.15901 -0.15794 RFO step: Lambda0=3.404940696D-03 Lambda=-8.87924573D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.941 Iteration 1 RMS(Cart)= 0.01318242 RMS(Int)= 0.00052236 Iteration 2 RMS(Cart)= 0.00032172 RMS(Int)= 0.00034120 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00034120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08279 -0.00045 0.00000 -0.00300 -0.00300 2.07979 R2 2.67972 -0.00618 0.00000 -0.04724 -0.04710 2.63262 R3 2.58791 0.00009 0.00000 0.01893 0.01906 2.60697 R4 5.11251 0.00150 0.00000 -0.04810 -0.04812 5.06439 R5 5.12712 0.00161 0.00000 0.03898 0.03902 5.16614 R6 2.08276 -0.00044 0.00000 -0.00296 -0.00296 2.07980 R7 2.58785 0.00011 0.00000 0.01895 0.01909 2.60694 R8 5.10823 0.00151 0.00000 -0.04767 -0.04766 5.06057 R9 5.11865 0.00164 0.00000 0.03958 0.03962 5.15827 R10 2.07590 -0.00012 0.00000 0.00295 0.00300 2.07890 R11 2.07833 0.00026 0.00000 0.00201 0.00251 2.08084 R12 4.03408 0.00334 0.00000 -0.11802 -0.11828 3.91580 R13 4.46752 0.00283 0.00000 -0.04844 -0.04848 4.41903 R14 4.46823 0.00273 0.00000 -0.02709 -0.02704 4.44119 R15 4.92331 0.00145 0.00000 -0.10102 -0.10109 4.82222 R16 4.39362 0.00268 0.00000 -0.01275 -0.01292 4.38069 R17 2.07841 0.00024 0.00000 0.00195 0.00245 2.08086 R18 2.07589 -0.00011 0.00000 0.00294 0.00299 2.07888 R19 4.03447 0.00332 0.00000 -0.11786 -0.11812 3.91636 R20 4.47491 0.00270 0.00000 -0.02742 -0.02737 4.44754 R21 4.46077 0.00284 0.00000 -0.04677 -0.04682 4.41395 R22 4.39701 0.00264 0.00000 -0.01282 -0.01300 4.38401 R23 4.92415 0.00144 0.00000 -0.10112 -0.10121 4.82294 R24 2.07705 0.00014 0.00000 0.00467 0.00479 2.08185 R25 2.07375 0.00001 0.00000 0.00321 0.00335 2.07710 R26 2.57976 0.00382 0.00000 0.03610 0.03596 2.61572 R27 2.07368 0.00003 0.00000 0.00327 0.00341 2.07708 R28 2.07716 0.00011 0.00000 0.00453 0.00467 2.08182 A1 2.05346 -0.00072 0.00000 0.00966 0.00958 2.06304 A2 2.09527 -0.00064 0.00000 -0.00732 -0.00689 2.08838 A3 2.13209 -0.00034 0.00000 0.00884 0.00839 2.14048 A4 1.72429 -0.00021 0.00000 0.00815 0.00823 1.73252 A5 2.11820 0.00152 0.00000 -0.00387 -0.00424 2.11396 A6 1.56131 0.00098 0.00000 0.00796 0.00801 1.56932 A7 1.77252 0.00080 0.00000 0.00372 0.00338 1.77591 A8 2.05351 -0.00072 0.00000 0.00964 0.00956 2.06307 A9 2.11811 0.00152 0.00000 -0.00390 -0.00426 2.11385 A10 1.56071 0.00099 0.00000 0.00817 0.00822 1.56893 A11 1.76868 0.00083 0.00000 0.00421 0.00388 1.77255 A12 2.09528 -0.00063 0.00000 -0.00728 -0.00686 2.08842 A13 2.13088 -0.00034 0.00000 0.00864 0.00820 2.13909 A14 1.72265 -0.00022 0.00000 0.00805 0.00813 1.73078 A15 2.09756 0.00123 0.00000 -0.01047 -0.01098 2.08658 A16 2.13888 -0.00089 0.00000 -0.00844 -0.00973 2.12915 A17 2.20259 -0.00103 0.00000 0.02765 0.02755 2.23014 A18 1.99554 0.00023 0.00000 -0.00526 -0.00637 1.98917 A19 1.55634 -0.00087 0.00000 0.00363 0.00380 1.56014 A20 1.49120 -0.00053 0.00000 -0.00661 -0.00643 1.48478 A21 1.20458 0.00024 0.00000 0.03701 0.03709 1.24167 A22 1.96303 -0.00044 0.00000 0.05043 0.05030 2.01333 A23 0.80759 -0.00054 0.00000 0.00841 0.00810 0.81569 A24 2.13894 -0.00089 0.00000 -0.00848 -0.00977 2.12917 A25 2.09778 0.00124 0.00000 -0.01031 -0.01081 2.08696 A26 2.20167 -0.00103 0.00000 0.02768 0.02756 2.22923 A27 1.99547 0.00021 0.00000 -0.00532 -0.00643 1.98904 A28 1.96502 -0.00045 0.00000 0.05038 0.05025 2.01527 A29 1.20938 0.00023 0.00000 0.03689 0.03698 1.24637 A30 1.49555 -0.00055 0.00000 -0.00691 -0.00673 1.48881 A31 1.55246 -0.00087 0.00000 0.00360 0.00377 1.55623 A32 0.80774 -0.00055 0.00000 0.00820 0.00789 0.81563 A33 0.83015 0.00004 0.00000 0.01427 0.01434 0.84448 A34 0.87961 -0.00054 0.00000 0.00951 0.00932 0.88893 A35 2.05362 -0.00021 0.00000 0.03595 0.03603 2.08965 A36 1.57861 -0.00097 0.00000 -0.00775 -0.00780 1.57081 A37 1.92418 -0.00071 0.00000 0.00038 0.00022 1.92439 A38 0.75999 -0.00023 0.00000 0.01208 0.01183 0.77182 A39 1.34629 -0.00024 0.00000 0.02716 0.02731 1.37359 A40 1.28585 0.00003 0.00000 0.02691 0.02708 1.31293 A41 2.34644 -0.00079 0.00000 0.00948 0.00952 2.35596 A42 1.23644 0.00031 0.00000 0.02155 0.02167 1.25811 A43 2.01190 -0.00032 0.00000 0.04277 0.04265 2.05455 A44 1.73055 -0.00049 0.00000 0.00088 0.00116 1.73171 A45 2.01632 -0.00015 0.00000 -0.00162 -0.00319 2.01313 A46 2.10519 0.00082 0.00000 -0.01244 -0.01284 2.09235 A47 2.11155 -0.00036 0.00000 -0.00891 -0.00970 2.10185 A48 0.87998 -0.00054 0.00000 0.00942 0.00924 0.88922 A49 0.83053 0.00005 0.00000 0.01430 0.01437 0.84490 A50 1.58254 -0.00099 0.00000 -0.00838 -0.00842 1.57412 A51 2.05109 -0.00018 0.00000 0.03677 0.03686 2.08795 A52 1.92451 -0.00074 0.00000 -0.00014 -0.00030 1.92420 A53 0.75970 -0.00023 0.00000 0.01204 0.01179 0.77150 A54 1.72643 -0.00050 0.00000 0.00056 0.00084 1.72726 A55 2.01614 -0.00035 0.00000 0.04257 0.04245 2.05859 A56 1.23689 0.00032 0.00000 0.02219 0.02230 1.25919 A57 2.34710 -0.00081 0.00000 0.00904 0.00908 2.35618 A58 1.29252 0.00001 0.00000 0.02655 0.02672 1.31924 A59 1.33929 -0.00022 0.00000 0.02791 0.02806 1.36734 A60 2.11075 -0.00032 0.00000 -0.00869 -0.00947 2.10128 A61 2.10551 0.00081 0.00000 -0.01250 -0.01290 2.09260 A62 2.01685 -0.00018 0.00000 -0.00181 -0.00338 2.01346 D1 -0.00041 0.00000 0.00000 0.00020 0.00020 -0.00021 D2 2.94830 0.00090 0.00000 -0.00957 -0.00946 2.93884 D3 2.20708 -0.00004 0.00000 0.01936 0.01920 2.22628 D4 1.85342 -0.00003 0.00000 0.01577 0.01580 1.86922 D5 -2.94924 -0.00091 0.00000 0.00992 0.00981 -2.93944 D6 -0.00054 -0.00001 0.00000 0.00015 0.00015 -0.00039 D7 -0.74175 -0.00095 0.00000 0.02909 0.02881 -0.71294 D8 -1.09542 -0.00093 0.00000 0.02550 0.02541 -1.07001 D9 -2.20970 0.00004 0.00000 -0.01910 -0.01893 -2.22863 D10 0.73901 0.00094 0.00000 -0.02887 -0.02859 0.71042 D11 -0.00221 0.00000 0.00000 0.00007 0.00007 -0.00214 D12 -0.35588 0.00001 0.00000 -0.00353 -0.00333 -0.35921 D13 -1.85848 0.00003 0.00000 -0.01529 -0.01532 -1.87380 D14 1.09022 0.00093 0.00000 -0.02506 -0.02497 1.06525 D15 0.34901 -0.00001 0.00000 0.00388 0.00368 0.35269 D16 -0.00466 0.00001 0.00000 0.00029 0.00028 -0.00438 D17 0.02174 -0.00138 0.00000 0.00689 0.00662 0.02835 D18 2.80577 0.00060 0.00000 -0.07577 -0.07561 2.73016 D19 -1.96595 -0.00032 0.00000 -0.01428 -0.01429 -1.98024 D20 2.96602 -0.00045 0.00000 -0.00121 -0.00134 2.96469 D21 -0.53313 0.00152 0.00000 -0.08388 -0.08357 -0.61670 D22 0.97834 0.00061 0.00000 -0.02238 -0.02225 0.95609 D23 1.34542 0.00008 0.00000 -0.03363 -0.03377 1.31165 D24 2.37140 0.00004 0.00000 -0.02781 -0.02826 2.34314 D25 1.95506 0.00003 0.00000 -0.01553 -0.01514 1.93992 D26 -2.13963 0.00030 0.00000 -0.02165 -0.02177 -2.16140 D27 -2.79376 -0.00022 0.00000 -0.01221 -0.01224 -2.80600 D28 -1.76779 -0.00026 0.00000 -0.00639 -0.00672 -1.77450 D29 -2.18412 -0.00027 0.00000 0.00589 0.00640 -2.17772 D30 0.00437 0.00000 0.00000 -0.00023 -0.00023 0.00414 D31 0.53265 -0.00153 0.00000 0.08354 0.08323 0.61588 D32 -2.96586 0.00044 0.00000 0.00091 0.00103 -2.96483 D33 -0.98491 -0.00061 0.00000 0.02207 0.02193 -0.96298 D34 -2.80638 -0.00060 0.00000 0.07538 0.07522 -2.73116 D35 -0.02171 0.00136 0.00000 -0.00725 -0.00697 -0.02868 D36 1.95924 0.00032 0.00000 0.01391 0.01393 1.97317 D37 1.76777 0.00026 0.00000 0.00612 0.00645 1.77422 D38 2.79297 0.00022 0.00000 0.01193 0.01196 2.80493 D39 0.00438 0.00000 0.00000 -0.00023 -0.00023 0.00414 D40 2.19484 0.00026 0.00000 -0.00637 -0.00689 2.18795 D41 -2.37227 -0.00003 0.00000 0.02754 0.02799 -2.34428 D42 -1.34707 -0.00008 0.00000 0.03336 0.03350 -1.31357 D43 2.14752 -0.00030 0.00000 0.02119 0.02131 2.16883 D44 -1.94521 -0.00004 0.00000 0.01506 0.01465 -1.93056 D45 1.93694 -0.00069 0.00000 -0.00411 -0.00354 1.93341 D46 -1.94527 0.00072 0.00000 0.00474 0.00414 -1.94113 D47 -0.00229 0.00001 0.00000 0.00014 0.00014 -0.00215 D48 -0.40924 0.00041 0.00000 -0.00291 -0.00295 -0.41219 D49 -0.87447 0.00069 0.00000 -0.00776 -0.00751 -0.88197 D50 -0.36812 0.00052 0.00000 0.00439 0.00463 -0.36349 D51 1.34284 -0.00042 0.00000 0.04388 0.04389 1.38672 D52 -2.14828 0.00061 0.00000 -0.03408 -0.03388 -2.18216 D53 0.40041 -0.00040 0.00000 0.00330 0.00334 0.40375 D54 -0.00653 0.00001 0.00000 0.00024 0.00025 -0.00628 D55 -0.47176 0.00028 0.00000 -0.00460 -0.00431 -0.47606 D56 0.03459 0.00011 0.00000 0.00754 0.00783 0.04242 D57 1.74554 -0.00082 0.00000 0.04704 0.04709 1.79263 D58 -1.74557 0.00021 0.00000 -0.03092 -0.03068 -1.77625 D59 0.35324 -0.00050 0.00000 -0.00399 -0.00423 0.34901 D60 -0.05370 -0.00009 0.00000 -0.00705 -0.00733 -0.06103 D61 -0.51893 0.00018 0.00000 -0.01190 -0.01188 -0.53081 D62 -0.01258 0.00001 0.00000 0.00025 0.00025 -0.01233 D63 1.69837 -0.00092 0.00000 0.03975 0.03951 1.73788 D64 -1.79274 0.00011 0.00000 -0.03822 -0.03826 -1.83100 D65 0.86822 -0.00068 0.00000 0.00815 0.00789 0.87611 D66 0.46128 -0.00027 0.00000 0.00510 0.00480 0.46608 D67 -0.00395 0.00000 0.00000 0.00025 0.00025 -0.00371 D68 0.50240 -0.00017 0.00000 0.01240 0.01238 0.51478 D69 2.21335 -0.00110 0.00000 0.05189 0.05164 2.26499 D70 -1.27776 -0.00007 0.00000 -0.02607 -0.02613 -1.30389 D71 2.14386 -0.00061 0.00000 0.03384 0.03364 2.17750 D72 1.73692 -0.00021 0.00000 0.03079 0.03055 1.76747 D73 1.27169 0.00007 0.00000 0.02594 0.02599 1.29768 D74 1.77804 -0.00010 0.00000 0.03809 0.03812 1.81617 D75 -2.79419 -0.00103 0.00000 0.07758 0.07738 -2.71681 D76 -0.00212 0.00000 0.00000 -0.00038 -0.00038 -0.00250 D77 -1.34753 0.00042 0.00000 -0.04398 -0.04399 -1.39152 D78 -1.75447 0.00082 0.00000 -0.04704 -0.04708 -1.80155 D79 -2.21970 0.00110 0.00000 -0.05189 -0.05163 -2.27133 D80 -1.71335 0.00093 0.00000 -0.03974 -0.03950 -1.75285 D81 -0.00240 -0.00001 0.00000 -0.00024 -0.00024 -0.00264 D82 2.78967 0.00102 0.00000 -0.07821 -0.07801 2.71167 Item Value Threshold Converged? Maximum Force 0.006177 0.000450 NO RMS Force 0.001052 0.000300 NO Maximum Displacement 0.053770 0.001800 NO RMS Displacement 0.013213 0.001200 NO Predicted change in Energy= 1.504384D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242792 -0.703669 -0.297518 2 1 0 1.812751 -1.226683 -1.080380 3 6 0 1.251247 0.689426 -0.296464 4 1 0 1.827675 1.206703 -1.078411 5 6 0 0.363367 -1.411959 0.495007 6 1 0 0.260270 -2.498153 0.354354 7 1 0 0.066356 -1.060200 1.495277 8 6 0 0.380121 1.407001 0.496843 9 1 0 0.077893 1.056897 1.496143 10 1 0 0.290002 2.494608 0.358278 11 6 0 -1.436225 -0.683505 -0.229319 12 1 0 -1.966458 -1.225728 0.569752 13 1 0 -1.293151 -1.244442 -1.163673 14 6 0 -1.425941 0.700627 -0.234053 15 1 0 -1.272080 1.252410 -1.172128 16 1 0 -1.949926 1.256370 0.559818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100576 0.000000 3 C 1.393122 2.145060 0.000000 4 H 2.145088 2.433432 1.100584 0.000000 5 C 1.379550 2.148693 2.414659 3.387806 0.000000 6 H 2.147198 2.466839 3.400921 4.270308 1.100105 7 H 2.173759 3.116347 2.770468 3.855510 1.101131 8 C 2.414568 3.387676 1.379532 2.148710 2.819010 9 H 2.770163 3.855248 2.173760 3.116489 2.679369 10 H 3.401008 4.270422 2.147408 2.467228 3.909647 11 C 2.679961 3.402233 3.018601 3.866120 2.072154 12 H 3.365114 4.123755 3.843406 4.798813 2.338451 13 H 2.733801 3.107069 3.311474 3.969249 2.350177 14 C 3.016324 3.862631 2.677938 3.399274 2.862895 15 H 3.303902 3.958598 2.729636 3.101508 3.543005 16 H 3.843205 4.797242 3.361867 4.117830 3.532067 6 7 8 9 10 6 H 0.000000 7 H 1.845811 0.000000 8 C 3.909590 2.679999 0.000000 9 H 3.738359 2.117128 1.101142 0.000000 10 H 4.992851 3.738909 1.100096 1.845735 0.000000 11 C 2.551806 2.318163 2.862978 2.880758 3.664087 12 H 2.573671 2.239717 3.527466 3.201242 4.356287 13 H 2.507851 2.992026 3.547859 3.774989 4.336266 14 C 3.663568 2.884102 2.072446 2.319918 2.552191 15 H 4.329546 3.775530 2.353536 2.996718 2.515014 16 H 4.361608 3.210447 2.335760 2.242441 2.567319 11 12 13 14 15 11 C 0.000000 12 H 1.101665 0.000000 13 H 1.099153 1.859691 0.000000 14 C 1.384179 2.156179 2.159889 0.000000 15 H 2.159537 3.107648 2.496955 1.099146 0.000000 16 H 2.156326 2.482173 3.107383 1.101653 1.859872 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246649 0.703175 -0.270551 2 1 0 -1.832919 1.225973 -1.041419 3 6 0 -1.254540 -0.689924 -0.269343 4 1 0 -1.846855 -1.207419 -1.039178 5 6 0 -0.351256 1.411800 0.503581 6 1 0 -0.251519 2.498036 0.360838 7 1 0 -0.033434 1.060149 1.497473 8 6 0 -0.366876 -1.407166 0.505722 9 1 0 -0.044129 -1.056952 1.498546 10 1 0 -0.279227 -2.494737 0.365303 11 6 0 1.433214 0.684050 -0.257911 12 1 0 1.979690 1.226473 0.530003 13 1 0 1.270582 1.244937 -1.189089 14 6 0 1.423370 -0.700087 -0.262451 15 1 0 1.250308 -1.251923 -1.197143 16 1 0 1.963917 -1.255631 0.520376 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4069753 3.9660932 2.4958006 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 142.7775772623 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) = 0.111951736133 A.U. after 13 cycles Convg = 0.7945D-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 0.006000403 0.007711411 -0.006085300 2 1 0.001655222 -0.001070972 0.000209156 3 6 0.005935720 -0.007783991 -0.006089678 4 1 0.001667682 0.001049189 0.000216914 5 6 -0.010838870 -0.004390959 0.005102794 6 1 -0.000273587 -0.000125547 -0.000268257 7 1 0.003512129 0.000360600 0.001826093 8 6 -0.010808694 0.004494421 0.005011254 9 1 0.003455615 -0.000414713 0.001788366 10 1 -0.000255416 0.000122087 -0.000294218 11 6 0.006468922 -0.011459496 0.002914419 12 1 -0.003398803 0.000833382 -0.001708770 13 1 -0.003127768 0.000769088 -0.001972925 14 6 0.006552236 0.011385479 0.002985817 15 1 -0.003077337 -0.000683406 -0.001913188 16 1 -0.003467452 -0.000796573 -0.001722477 ------------------------------------------------------------------- Cartesian Forces: Max 0.011459496 RMS 0.004680281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008008609 RMS 0.001307913 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 --- -0.03893 0.01231 0.02122 0.02606 0.02671 Eigenvalues --- 0.02866 0.03058 0.03736 0.03932 0.04744 Eigenvalues --- 0.04882 0.04932 0.05448 0.05838 0.05866 Eigenvalues --- 0.06028 0.06246 0.06522 0.07731 0.08749 Eigenvalues --- 0.09096 0.10578 0.10801 0.12486 0.12576 Eigenvalues --- 0.13211 0.13264 0.15782 0.24781 0.24963 Eigenvalues --- 0.27404 0.27806 0.28034 0.28467 0.28834 Eigenvalues --- 0.29388 0.33420 0.33431 0.36851 0.38186 Eigenvalues --- 0.40399 0.49887 Eigenvectors required to have negative eigenvalues: R12 R19 R23 R15 D21 1 0.33020 0.33002 0.23499 0.23459 0.18649 D31 D82 D75 D18 D34 1 -0.18609 0.17229 -0.17090 0.15790 -0.15744 RFO step: Lambda0=1.494362893D-03 Lambda=-8.35986284D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00721530 RMS(Int)= 0.00007007 Iteration 2 RMS(Cart)= 0.00004549 RMS(Int)= 0.00004830 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07979 0.00122 0.00000 0.00300 0.00300 2.08279 R2 2.63262 -0.00051 0.00000 0.01476 0.01477 2.64739 R3 2.60697 0.00801 0.00000 -0.00042 -0.00039 2.60658 R4 5.06439 0.00142 0.00000 0.04181 0.04179 5.10618 R5 5.16614 0.00132 0.00000 0.01804 0.01803 5.18416 R6 2.07980 0.00121 0.00000 0.00299 0.00299 2.08279 R7 2.60694 0.00799 0.00000 -0.00042 -0.00040 2.60654 R8 5.06057 0.00142 0.00000 0.04196 0.04195 5.10252 R9 5.15827 0.00132 0.00000 0.01797 0.01795 5.17622 R10 2.07890 0.00040 0.00000 -0.00047 -0.00050 2.07840 R11 2.08084 -0.00003 0.00000 0.00014 0.00013 2.08096 R12 3.91580 -0.00171 0.00000 0.07406 0.07405 3.98985 R13 4.41903 -0.00063 0.00000 0.04815 0.04820 4.46723 R14 4.44119 0.00021 0.00000 0.04493 0.04495 4.48614 R15 4.82222 -0.00059 0.00000 0.05400 0.05402 4.87624 R16 4.38069 0.00143 0.00000 0.03917 0.03915 4.41984 R17 2.08086 -0.00003 0.00000 0.00014 0.00013 2.08099 R18 2.07888 0.00040 0.00000 -0.00049 -0.00051 2.07837 R19 3.91636 -0.00172 0.00000 0.07413 0.07412 3.99047 R20 4.44754 0.00018 0.00000 0.04454 0.04456 4.49210 R21 4.41395 -0.00060 0.00000 0.04795 0.04800 4.46195 R22 4.38401 0.00139 0.00000 0.03863 0.03861 4.42262 R23 4.82294 -0.00061 0.00000 0.05432 0.05434 4.87729 R24 2.08185 0.00064 0.00000 -0.00078 -0.00083 2.08102 R25 2.07710 0.00015 0.00000 0.00064 0.00062 2.07772 R26 2.61572 0.00788 0.00000 -0.00607 -0.00607 2.60965 R27 2.07708 0.00015 0.00000 0.00065 0.00063 2.07771 R28 2.08182 0.00065 0.00000 -0.00077 -0.00082 2.08101 A1 2.06304 -0.00026 0.00000 -0.00251 -0.00252 2.06052 A2 2.08838 -0.00010 0.00000 -0.00117 -0.00117 2.08721 A3 2.14048 0.00006 0.00000 -0.00097 -0.00101 2.13947 A4 1.73252 0.00016 0.00000 0.00095 0.00094 1.73346 A5 2.11396 0.00039 0.00000 0.00565 0.00559 2.11955 A6 1.56932 0.00083 0.00000 -0.00194 -0.00193 1.56739 A7 1.77591 0.00044 0.00000 -0.00163 -0.00165 1.77426 A8 2.06307 -0.00025 0.00000 -0.00250 -0.00250 2.06057 A9 2.11385 0.00038 0.00000 0.00560 0.00554 2.11939 A10 1.56893 0.00083 0.00000 -0.00214 -0.00213 1.56680 A11 1.77255 0.00046 0.00000 -0.00177 -0.00179 1.77077 A12 2.08842 -0.00010 0.00000 -0.00116 -0.00115 2.08727 A13 2.13909 0.00005 0.00000 -0.00083 -0.00087 2.13822 A14 1.73078 0.00016 0.00000 0.00108 0.00107 1.73185 A15 2.08658 -0.00008 0.00000 0.00805 0.00791 2.09450 A16 2.12915 -0.00149 0.00000 -0.00009 -0.00034 2.12881 A17 2.23014 -0.00093 0.00000 -0.01676 -0.01670 2.21344 A18 1.98917 0.00125 0.00000 0.00558 0.00538 1.99455 A19 1.56014 0.00052 0.00000 -0.00578 -0.00579 1.55436 A20 1.48478 0.00048 0.00000 -0.00243 -0.00243 1.48234 A21 1.24167 0.00174 0.00000 -0.00719 -0.00724 1.23444 A22 2.01333 0.00182 0.00000 -0.01812 -0.01811 1.99522 A23 0.81569 0.00044 0.00000 -0.00902 -0.00899 0.80670 A24 2.12917 -0.00148 0.00000 -0.00015 -0.00041 2.12876 A25 2.08696 -0.00009 0.00000 0.00814 0.00800 2.09496 A26 2.22923 -0.00091 0.00000 -0.01672 -0.01666 2.21257 A27 1.98904 0.00125 0.00000 0.00557 0.00537 1.99441 A28 2.01527 0.00180 0.00000 -0.01844 -0.01843 1.99684 A29 1.24637 0.00173 0.00000 -0.00749 -0.00754 1.23883 A30 1.48881 0.00047 0.00000 -0.00235 -0.00235 1.48646 A31 1.55623 0.00052 0.00000 -0.00566 -0.00566 1.55057 A32 0.81563 0.00043 0.00000 -0.00900 -0.00896 0.80667 A33 0.84448 0.00155 0.00000 -0.00667 -0.00665 0.83784 A34 0.88893 0.00103 0.00000 -0.00838 -0.00836 0.88057 A35 2.08965 0.00204 0.00000 -0.01272 -0.01269 2.07696 A36 1.57081 -0.00082 0.00000 0.00200 0.00198 1.57279 A37 1.92439 0.00040 0.00000 -0.00086 -0.00088 1.92352 A38 0.77182 0.00039 0.00000 -0.00720 -0.00719 0.76463 A39 1.37359 0.00048 0.00000 -0.00811 -0.00811 1.36548 A40 1.31293 0.00087 0.00000 -0.00661 -0.00661 1.30633 A41 2.35596 0.00048 0.00000 -0.00519 -0.00518 2.35078 A42 1.25811 0.00081 0.00000 -0.00323 -0.00324 1.25486 A43 2.05455 0.00098 0.00000 -0.01531 -0.01530 2.03925 A44 1.73171 -0.00016 0.00000 -0.00030 -0.00029 1.73142 A45 2.01313 0.00084 0.00000 0.00030 0.00013 2.01326 A46 2.09235 -0.00045 0.00000 0.00545 0.00542 2.09777 A47 2.10185 -0.00098 0.00000 0.00278 0.00272 2.10458 A48 0.88922 0.00103 0.00000 -0.00838 -0.00836 0.88085 A49 0.84490 0.00155 0.00000 -0.00670 -0.00668 0.83822 A50 1.57412 -0.00084 0.00000 0.00209 0.00208 1.57620 A51 2.08795 0.00206 0.00000 -0.01291 -0.01289 2.07506 A52 1.92420 0.00037 0.00000 -0.00072 -0.00074 1.92347 A53 0.77150 0.00039 0.00000 -0.00719 -0.00719 0.76431 A54 1.72726 -0.00017 0.00000 -0.00015 -0.00014 1.72712 A55 2.05859 0.00097 0.00000 -0.01557 -0.01556 2.04302 A56 1.25919 0.00082 0.00000 -0.00339 -0.00340 1.25579 A57 2.35618 0.00045 0.00000 -0.00511 -0.00510 2.35108 A58 1.31924 0.00085 0.00000 -0.00685 -0.00685 1.31239 A59 1.36734 0.00050 0.00000 -0.00823 -0.00823 1.35912 A60 2.10128 -0.00094 0.00000 0.00294 0.00288 2.10417 A61 2.09260 -0.00045 0.00000 0.00552 0.00549 2.09810 A62 2.01346 0.00082 0.00000 0.00015 -0.00002 2.01345 D1 -0.00021 -0.00001 0.00000 -0.00004 -0.00004 -0.00025 D2 2.93884 0.00018 0.00000 0.01069 0.01070 2.94954 D3 2.22628 0.00052 0.00000 -0.00351 -0.00353 2.22275 D4 1.86922 0.00038 0.00000 -0.00080 -0.00082 1.86840 D5 -2.93944 -0.00020 0.00000 -0.01090 -0.01091 -2.95034 D6 -0.00039 -0.00001 0.00000 -0.00017 -0.00017 -0.00056 D7 -0.71294 0.00033 0.00000 -0.01437 -0.01440 -0.72734 D8 -1.07001 0.00019 0.00000 -0.01166 -0.01169 -1.08170 D9 -2.22863 -0.00053 0.00000 0.00348 0.00350 -2.22513 D10 0.71042 -0.00034 0.00000 0.01421 0.01424 0.72466 D11 -0.00214 0.00000 0.00000 0.00001 0.00001 -0.00213 D12 -0.35921 -0.00014 0.00000 0.00272 0.00272 -0.35648 D13 -1.87380 -0.00037 0.00000 0.00082 0.00083 -1.87297 D14 1.06525 -0.00019 0.00000 0.01154 0.01157 1.07682 D15 0.35269 0.00015 0.00000 -0.00266 -0.00266 0.35003 D16 -0.00438 0.00001 0.00000 0.00005 0.00005 -0.00432 D17 0.02835 -0.00025 0.00000 -0.01771 -0.01776 0.01060 D18 2.73016 -0.00079 0.00000 0.01982 0.01981 2.74996 D19 -1.98024 -0.00007 0.00000 -0.00089 -0.00091 -1.98115 D20 2.96469 -0.00007 0.00000 -0.00684 -0.00686 2.95782 D21 -0.61670 -0.00061 0.00000 0.03070 0.03071 -0.58599 D22 0.95609 0.00011 0.00000 0.00999 0.00999 0.96608 D23 1.31165 0.00003 0.00000 0.00843 0.00843 1.32008 D24 2.34314 -0.00064 0.00000 0.00572 0.00572 2.34886 D25 1.93992 -0.00005 0.00000 0.00217 0.00220 1.94212 D26 -2.16140 -0.00035 0.00000 0.00511 0.00511 -2.15629 D27 -2.80600 0.00036 0.00000 0.00334 0.00334 -2.80266 D28 -1.77450 -0.00030 0.00000 0.00063 0.00062 -1.77388 D29 -2.17772 0.00029 0.00000 -0.00293 -0.00290 -2.18062 D30 0.00414 -0.00001 0.00000 0.00002 0.00002 0.00416 D31 0.61588 0.00061 0.00000 -0.03073 -0.03073 0.58514 D32 -2.96483 0.00006 0.00000 0.00691 0.00693 -2.95790 D33 -0.96298 -0.00010 0.00000 -0.00948 -0.00948 -0.97246 D34 -2.73116 0.00078 0.00000 -0.01999 -0.01997 -2.75113 D35 -0.02868 0.00023 0.00000 0.01765 0.01769 -0.01099 D36 1.97317 0.00007 0.00000 0.00126 0.00128 1.97445 D37 1.77422 0.00030 0.00000 -0.00056 -0.00055 1.77367 D38 2.80493 -0.00036 0.00000 -0.00326 -0.00325 2.80168 D39 0.00414 -0.00001 0.00000 0.00002 0.00002 0.00416 D40 2.18795 -0.00030 0.00000 0.00299 0.00296 2.19090 D41 -2.34428 0.00064 0.00000 -0.00572 -0.00571 -2.34999 D42 -1.31357 -0.00002 0.00000 -0.00841 -0.00841 -1.32198 D43 2.16883 0.00034 0.00000 -0.00514 -0.00514 2.16369 D44 -1.93056 0.00004 0.00000 -0.00217 -0.00220 -1.93276 D45 1.93341 0.00004 0.00000 -0.00254 -0.00246 1.93095 D46 -1.94113 -0.00001 0.00000 0.00262 0.00254 -1.93858 D47 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00216 D48 -0.41219 -0.00130 0.00000 0.00273 0.00272 -0.40947 D49 -0.88197 -0.00090 0.00000 0.00811 0.00809 -0.87388 D50 -0.36349 -0.00106 0.00000 0.00068 0.00070 -0.36279 D51 1.38672 -0.00041 0.00000 -0.01104 -0.01104 1.37568 D52 -2.18216 -0.00175 0.00000 0.01207 0.01209 -2.17007 D53 0.40375 0.00131 0.00000 -0.00263 -0.00262 0.40113 D54 -0.00628 0.00000 0.00000 0.00010 0.00010 -0.00618 D55 -0.47606 0.00040 0.00000 0.00548 0.00547 -0.47059 D56 0.04242 0.00024 0.00000 -0.00194 -0.00192 0.04049 D57 1.79263 0.00090 0.00000 -0.01367 -0.01366 1.77897 D58 -1.77625 -0.00044 0.00000 0.00944 0.00947 -1.76678 D59 0.34901 0.00108 0.00000 -0.00054 -0.00055 0.34845 D60 -0.06103 -0.00023 0.00000 0.00219 0.00217 -0.05886 D61 -0.53081 0.00017 0.00000 0.00757 0.00754 -0.52327 D62 -0.01233 0.00001 0.00000 0.00015 0.00015 -0.01218 D63 1.73788 0.00067 0.00000 -0.01158 -0.01159 1.72629 D64 -1.83100 -0.00067 0.00000 0.01153 0.01154 -1.81946 D65 0.87611 0.00091 0.00000 -0.00811 -0.00809 0.86802 D66 0.46608 -0.00040 0.00000 -0.00537 -0.00537 0.46071 D67 -0.00371 0.00000 0.00000 0.00000 0.00000 -0.00370 D68 0.51478 -0.00016 0.00000 -0.00742 -0.00739 0.50738 D69 2.26499 0.00050 0.00000 -0.01914 -0.01913 2.24586 D70 -1.30389 -0.00084 0.00000 0.00397 0.00400 -1.29989 D71 2.17750 0.00175 0.00000 -0.01195 -0.01196 2.16554 D72 1.76747 0.00044 0.00000 -0.00921 -0.00924 1.75823 D73 1.29768 0.00084 0.00000 -0.00384 -0.00387 1.29382 D74 1.81617 0.00068 0.00000 -0.01126 -0.01126 1.80490 D75 -2.71681 0.00133 0.00000 -0.02298 -0.02300 -2.73981 D76 -0.00250 -0.00001 0.00000 0.00013 0.00013 -0.00237 D77 -1.39152 0.00040 0.00000 0.01096 0.01097 -1.38055 D78 -1.80155 -0.00091 0.00000 0.01370 0.01370 -1.78786 D79 -2.27133 -0.00051 0.00000 0.01907 0.01907 -2.25227 D80 -1.75285 -0.00067 0.00000 0.01165 0.01167 -1.74118 D81 -0.00264 -0.00001 0.00000 -0.00007 -0.00007 -0.00271 D82 2.71167 -0.00135 0.00000 0.02304 0.02306 2.73472 Item Value Threshold Converged? Maximum Force 0.008009 0.000450 NO RMS Force 0.001308 0.000300 NO Maximum Displacement 0.035965 0.001800 NO RMS Displacement 0.007213 0.001200 NO Predicted change in Energy= 3.534971D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245980 -0.707569 -0.297540 2 1 0 1.816620 -1.228910 -1.083247 3 6 0 1.254569 0.693342 -0.296459 4 1 0 1.831747 1.208906 -1.081209 5 6 0 0.379127 -1.422384 0.502576 6 1 0 0.268119 -2.507430 0.361134 7 1 0 0.070706 -1.061376 1.496149 8 6 0 0.396019 1.417305 0.504351 9 1 0 0.082077 1.058014 1.496833 10 1 0 0.297992 2.503863 0.365068 11 6 0 -1.455256 -0.681855 -0.235256 12 1 0 -1.976058 -1.229084 0.565998 13 1 0 -1.299924 -1.245621 -1.166329 14 6 0 -1.444970 0.699064 -0.239978 15 1 0 -1.278741 1.253664 -1.174664 16 1 0 -1.959313 1.259774 0.556102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102163 0.000000 3 C 1.400938 2.151741 0.000000 4 H 2.151775 2.437863 1.102167 0.000000 5 C 1.379341 2.149106 2.425110 3.397377 0.000000 6 H 2.151642 2.473602 3.413277 4.282107 1.099842 7 H 2.173423 3.119226 2.773808 3.859821 1.101198 8 C 2.424985 3.397209 1.379321 2.149127 2.839740 9 H 2.773396 3.859465 2.173389 3.119360 2.688710 10 H 3.413359 4.282224 2.151893 2.474072 3.929492 11 C 2.702077 3.423965 3.039419 3.885229 2.111337 12 H 3.376271 4.135749 3.857008 4.812116 2.363955 13 H 2.743341 3.117696 3.322903 3.979863 2.373964 14 C 3.036962 3.881514 2.700136 3.421181 2.894695 15 H 3.315116 3.968978 2.739135 3.112213 3.566917 16 H 3.856558 4.810268 3.372943 4.129832 3.558811 6 7 8 9 10 6 H 0.000000 7 H 1.848866 0.000000 8 C 3.929429 2.689488 0.000000 9 H 3.746574 2.119420 1.101213 0.000000 10 H 5.011384 3.747256 1.099826 1.848781 0.000000 11 C 2.580393 2.338880 2.894945 2.896665 3.685521 12 H 2.590843 2.254451 3.554423 3.214528 4.375679 13 H 2.526671 3.000227 3.571913 3.782736 4.353979 14 C 3.684781 2.900096 2.111666 2.340348 2.580949 15 H 4.347100 3.783339 2.377117 3.004496 2.533743 16 H 4.380787 3.223724 2.361161 2.256758 2.584507 11 12 13 14 15 11 C 0.000000 12 H 1.101228 0.000000 13 H 1.099480 1.859674 0.000000 14 C 1.380965 2.156248 2.158926 0.000000 15 H 2.158675 3.111301 2.499388 1.099477 0.000000 16 H 2.156442 2.488934 3.111039 1.101221 1.859776 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248006 0.707067 -0.279166 2 1 0 -1.829866 1.228167 -1.056763 3 6 0 -1.256041 -0.693848 -0.277934 4 1 0 -1.844027 -1.209654 -1.054457 5 6 0 -0.370233 1.422237 0.508633 6 1 0 -0.261647 2.507321 0.365616 7 1 0 -0.047697 1.061374 1.497767 8 6 0 -0.386009 -1.417459 0.510709 9 1 0 -0.058244 -1.058020 1.498658 10 1 0 -0.289538 -2.503983 0.370082 11 6 0 1.453850 0.682390 -0.254971 12 1 0 1.985686 1.229841 0.538849 13 1 0 1.285190 1.246070 -1.183774 14 6 0 1.444028 -0.698532 -0.259517 15 1 0 1.264851 -1.253222 -1.191753 16 1 0 1.969758 -1.259023 0.529246 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3621179 3.8979526 2.4608513 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 142.3384813510 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) = 0.112030706889 A.U. after 12 cycles Convg = 0.6928D-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 0.000042937 0.002276373 -0.000540371 2 1 0.000449039 -0.000089834 0.000496468 3 6 0.000010062 -0.002285320 -0.000551027 4 1 0.000453254 0.000083086 0.000503873 5 6 0.002431959 -0.001244410 0.002342696 6 1 -0.000055376 0.000427062 -0.000333710 7 1 0.001888148 0.000462249 0.000337221 8 6 0.002416427 0.001181464 0.002298864 9 1 0.001852629 -0.000485655 0.000313190 10 1 -0.000042538 -0.000431964 -0.000365729 11 6 -0.001733995 0.000144732 -0.000461817 12 1 -0.001483946 0.000703378 -0.001109258 13 1 -0.001459830 0.000724032 -0.000742705 14 6 -0.001789228 -0.000092355 -0.000378888 15 1 -0.001444738 -0.000673820 -0.000699524 16 1 -0.001534804 -0.000699019 -0.001109285 ------------------------------------------------------------------- Cartesian Forces: Max 0.002431959 RMS 0.001177101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002032777 RMS 0.000376051 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04461 0.01227 0.01815 0.02134 0.02671 Eigenvalues --- 0.02742 0.03076 0.03643 0.03939 0.04623 Eigenvalues --- 0.04726 0.04918 0.05447 0.05582 0.05815 Eigenvalues --- 0.05997 0.06015 0.06475 0.07714 0.08718 Eigenvalues --- 0.09092 0.10591 0.10788 0.12471 0.12605 Eigenvalues --- 0.13029 0.13252 0.15731 0.24958 0.25151 Eigenvalues --- 0.27563 0.27962 0.28165 0.28617 0.28989 Eigenvalues --- 0.29503 0.33431 0.33432 0.36836 0.38385 Eigenvalues --- 0.40518 0.50089 Eigenvectors required to have negative eigenvalues: R12 R19 R15 R23 R13 1 0.34195 0.34094 0.22920 0.22895 0.18175 D21 D31 R21 D82 D75 1 0.18009 -0.17959 0.17940 0.15802 -0.15696 RFO step: Lambda0=5.353357664D-05 Lambda=-4.99348833D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00722736 RMS(Int)= 0.00006417 Iteration 2 RMS(Cart)= 0.00004447 RMS(Int)= 0.00003874 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08279 -0.00008 0.00000 0.00048 0.00048 2.08327 R2 2.64739 -0.00203 0.00000 -0.01036 -0.01034 2.63705 R3 2.60658 -0.00007 0.00000 0.00481 0.00480 2.61137 R4 5.10618 0.00051 0.00000 0.01416 0.01416 5.12035 R5 5.18416 0.00053 0.00000 0.04382 0.04382 5.22798 R6 2.08279 -0.00008 0.00000 0.00046 0.00046 2.08325 R7 2.60654 -0.00007 0.00000 0.00476 0.00475 2.61129 R8 5.10252 0.00052 0.00000 0.01443 0.01444 5.11696 R9 5.17622 0.00054 0.00000 0.04415 0.04415 5.22037 R10 2.07840 -0.00032 0.00000 -0.00065 -0.00062 2.07778 R11 2.08096 -0.00025 0.00000 -0.00062 -0.00059 2.08038 R12 3.98985 0.00086 0.00000 0.00282 0.00282 3.99267 R13 4.46723 0.00089 0.00000 0.02295 0.02294 4.49017 R14 4.48614 0.00101 0.00000 0.03326 0.03325 4.51940 R15 4.87624 0.00011 0.00000 -0.01034 -0.01037 4.86586 R16 4.41984 0.00115 0.00000 0.03468 0.03470 4.45454 R17 2.08099 -0.00025 0.00000 -0.00062 -0.00059 2.08040 R18 2.07837 -0.00032 0.00000 -0.00067 -0.00063 2.07774 R19 3.99047 0.00083 0.00000 0.00206 0.00205 3.99253 R20 4.49210 0.00098 0.00000 0.03194 0.03193 4.52403 R21 4.46195 0.00091 0.00000 0.02347 0.02346 4.48541 R22 4.42262 0.00112 0.00000 0.03356 0.03357 4.45619 R23 4.87729 0.00009 0.00000 -0.01092 -0.01095 4.86633 R24 2.08102 -0.00066 0.00000 -0.00173 -0.00172 2.07930 R25 2.07772 -0.00048 0.00000 -0.00066 -0.00063 2.07709 R26 2.60965 -0.00137 0.00000 0.00120 0.00118 2.61082 R27 2.07771 -0.00049 0.00000 -0.00067 -0.00065 2.07706 R28 2.08101 -0.00066 0.00000 -0.00172 -0.00170 2.07930 A1 2.06052 0.00007 0.00000 0.00654 0.00652 2.06704 A2 2.08721 -0.00007 0.00000 -0.00328 -0.00326 2.08396 A3 2.13947 -0.00002 0.00000 0.00447 0.00444 2.14391 A4 1.73346 0.00012 0.00000 0.00738 0.00741 1.74088 A5 2.11955 0.00005 0.00000 -0.00210 -0.00212 2.11743 A6 1.56739 0.00006 0.00000 0.00104 0.00103 1.56842 A7 1.77426 -0.00012 0.00000 -0.00238 -0.00240 1.77186 A8 2.06057 0.00007 0.00000 0.00657 0.00654 2.06711 A9 2.11939 0.00005 0.00000 -0.00215 -0.00217 2.11722 A10 1.56680 0.00007 0.00000 0.00125 0.00124 1.56804 A11 1.77077 -0.00010 0.00000 -0.00195 -0.00197 1.76879 A12 2.08727 -0.00007 0.00000 -0.00328 -0.00326 2.08401 A13 2.13822 -0.00002 0.00000 0.00447 0.00443 2.14265 A14 1.73185 0.00012 0.00000 0.00744 0.00746 1.73931 A15 2.09450 0.00003 0.00000 -0.00208 -0.00209 2.09240 A16 2.12881 -0.00059 0.00000 -0.00736 -0.00744 2.12137 A17 2.21344 -0.00036 0.00000 0.00121 0.00120 2.21464 A18 1.99455 0.00060 0.00000 0.00407 0.00405 1.99860 A19 1.55436 -0.00009 0.00000 -0.00357 -0.00357 1.55079 A20 1.48234 -0.00003 0.00000 -0.00592 -0.00590 1.47645 A21 1.23444 0.00061 0.00000 0.01891 0.01894 1.25337 A22 1.99522 0.00014 0.00000 0.01375 0.01377 2.00899 A23 0.80670 -0.00032 0.00000 -0.00560 -0.00561 0.80110 A24 2.12876 -0.00058 0.00000 -0.00737 -0.00746 2.12130 A25 2.09496 0.00002 0.00000 -0.00213 -0.00215 2.09281 A26 2.21257 -0.00035 0.00000 0.00163 0.00162 2.21419 A27 1.99441 0.00060 0.00000 0.00401 0.00399 1.99840 A28 1.99684 0.00013 0.00000 0.01357 0.01360 2.01043 A29 1.23883 0.00060 0.00000 0.01855 0.01858 1.25740 A30 1.48646 -0.00004 0.00000 -0.00612 -0.00609 1.48037 A31 1.55057 -0.00008 0.00000 -0.00338 -0.00338 1.54720 A32 0.80667 -0.00033 0.00000 -0.00557 -0.00558 0.80109 A33 0.83784 -0.00012 0.00000 -0.00029 -0.00031 0.83753 A34 0.88057 -0.00037 0.00000 -0.00524 -0.00524 0.87533 A35 2.07696 0.00017 0.00000 0.01037 0.01039 2.08735 A36 1.57279 -0.00006 0.00000 -0.00093 -0.00092 1.57187 A37 1.92352 -0.00014 0.00000 -0.00221 -0.00222 1.92130 A38 0.76463 -0.00004 0.00000 -0.00010 -0.00015 0.76448 A39 1.36548 0.00028 0.00000 0.01159 0.01164 1.37712 A40 1.30633 0.00035 0.00000 0.01353 0.01359 1.31992 A41 2.35078 -0.00019 0.00000 -0.00074 -0.00074 2.35004 A42 1.25486 0.00054 0.00000 0.01403 0.01403 1.26890 A43 2.03925 0.00017 0.00000 0.01331 0.01332 2.05257 A44 1.73142 -0.00030 0.00000 -0.00261 -0.00255 1.72886 A45 2.01326 0.00034 0.00000 0.00097 0.00076 2.01402 A46 2.09777 -0.00013 0.00000 -0.00627 -0.00632 2.09145 A47 2.10458 -0.00032 0.00000 -0.00436 -0.00446 2.10011 A48 0.88085 -0.00036 0.00000 -0.00522 -0.00523 0.87563 A49 0.83822 -0.00013 0.00000 -0.00029 -0.00031 0.83792 A50 1.57620 -0.00007 0.00000 -0.00136 -0.00135 1.57485 A51 2.07506 0.00018 0.00000 0.01090 0.01091 2.08597 A52 1.92347 -0.00016 0.00000 -0.00252 -0.00252 1.92095 A53 0.76431 -0.00003 0.00000 0.00001 -0.00004 0.76427 A54 1.72712 -0.00031 0.00000 -0.00268 -0.00263 1.72450 A55 2.04302 0.00016 0.00000 0.01303 0.01304 2.05607 A56 1.25579 0.00055 0.00000 0.01436 0.01437 1.27016 A57 2.35108 -0.00021 0.00000 -0.00100 -0.00101 2.35008 A58 1.31239 0.00033 0.00000 0.01305 0.01311 1.32550 A59 1.35912 0.00030 0.00000 0.01223 0.01228 1.37140 A60 2.10417 -0.00029 0.00000 -0.00417 -0.00427 2.09990 A61 2.09810 -0.00014 0.00000 -0.00629 -0.00635 2.09175 A62 2.01345 0.00033 0.00000 0.00081 0.00060 2.01404 D1 -0.00025 0.00000 0.00000 -0.00002 -0.00002 -0.00027 D2 2.94954 0.00027 0.00000 0.00636 0.00639 2.95593 D3 2.22275 0.00004 0.00000 0.00882 0.00884 2.23159 D4 1.86840 0.00011 0.00000 0.01011 0.01015 1.87855 D5 -2.95034 -0.00028 0.00000 -0.00660 -0.00662 -2.95696 D6 -0.00056 0.00000 0.00000 -0.00021 -0.00021 -0.00077 D7 -0.72734 -0.00023 0.00000 0.00225 0.00224 -0.72510 D8 -1.08170 -0.00017 0.00000 0.00354 0.00356 -1.07814 D9 -2.22513 -0.00005 0.00000 -0.00874 -0.00876 -2.23389 D10 0.72466 0.00023 0.00000 -0.00236 -0.00235 0.72230 D11 -0.00213 0.00000 0.00000 0.00010 0.00010 -0.00203 D12 -0.35648 0.00006 0.00000 0.00139 0.00141 -0.35507 D13 -1.87297 -0.00010 0.00000 -0.00987 -0.00991 -1.88288 D14 1.07682 0.00017 0.00000 -0.00349 -0.00350 1.07331 D15 0.35003 -0.00006 0.00000 -0.00103 -0.00105 0.34898 D16 -0.00432 0.00001 0.00000 0.00027 0.00026 -0.00406 D17 0.01060 -0.00047 0.00000 -0.01421 -0.01419 -0.00360 D18 2.74996 -0.00022 0.00000 -0.02909 -0.02902 2.72094 D19 -1.98115 -0.00002 0.00000 -0.00749 -0.00747 -1.98862 D20 2.95782 -0.00017 0.00000 -0.00648 -0.00648 2.95134 D21 -0.58599 0.00008 0.00000 -0.02136 -0.02131 -0.60731 D22 0.96608 0.00028 0.00000 0.00024 0.00025 0.96632 D23 1.32008 -0.00005 0.00000 -0.01226 -0.01228 1.30780 D24 2.34886 0.00015 0.00000 -0.00938 -0.00947 2.33939 D25 1.94212 0.00000 0.00000 -0.00699 -0.00694 1.93518 D26 -2.15629 -0.00013 0.00000 -0.01112 -0.01113 -2.16742 D27 -2.80266 0.00008 0.00000 -0.00133 -0.00133 -2.80399 D28 -1.77388 0.00028 0.00000 0.00155 0.00148 -1.77240 D29 -2.18062 0.00013 0.00000 0.00395 0.00401 -2.17661 D30 0.00416 0.00000 0.00000 -0.00018 -0.00018 0.00397 D31 0.58514 -0.00008 0.00000 0.02143 0.02138 0.60652 D32 -2.95790 0.00016 0.00000 0.00612 0.00612 -2.95178 D33 -0.97246 -0.00028 0.00000 0.00008 0.00007 -0.97239 D34 -2.75113 0.00022 0.00000 0.02897 0.02890 -2.72223 D35 -0.01099 0.00046 0.00000 0.01366 0.01365 0.00266 D36 1.97445 0.00002 0.00000 0.00762 0.00759 1.98204 D37 1.77367 -0.00028 0.00000 -0.00171 -0.00164 1.77203 D38 2.80168 -0.00007 0.00000 0.00131 0.00132 2.80300 D39 0.00416 0.00000 0.00000 -0.00018 -0.00018 0.00398 D40 2.19090 -0.00014 0.00000 -0.00439 -0.00446 2.18645 D41 -2.34999 -0.00015 0.00000 0.00938 0.00947 -2.34052 D42 -1.32198 0.00006 0.00000 0.01241 0.01243 -1.30955 D43 2.16369 0.00013 0.00000 0.01091 0.01092 2.17461 D44 -1.93276 -0.00001 0.00000 0.00671 0.00665 -1.92610 D45 1.93095 0.00025 0.00000 0.00121 0.00126 1.93221 D46 -1.93858 -0.00024 0.00000 -0.00091 -0.00097 -1.93955 D47 -0.00216 0.00000 0.00000 0.00011 0.00011 -0.00205 D48 -0.40947 0.00003 0.00000 0.00065 0.00065 -0.40882 D49 -0.87388 0.00035 0.00000 0.00537 0.00538 -0.86850 D50 -0.36279 0.00004 0.00000 0.00216 0.00217 -0.36063 D51 1.37568 0.00009 0.00000 0.01770 0.01768 1.39337 D52 -2.17007 -0.00012 0.00000 -0.00975 -0.00973 -2.17980 D53 0.40113 -0.00002 0.00000 -0.00016 -0.00016 0.40097 D54 -0.00618 0.00001 0.00000 0.00038 0.00038 -0.00580 D55 -0.47059 0.00032 0.00000 0.00510 0.00511 -0.46548 D56 0.04049 0.00002 0.00000 0.00189 0.00190 0.04239 D57 1.77897 0.00007 0.00000 0.01743 0.01742 1.79638 D58 -1.76678 -0.00014 0.00000 -0.01002 -0.01000 -1.77678 D59 0.34845 -0.00003 0.00000 -0.00146 -0.00146 0.34699 D60 -0.05886 0.00000 0.00000 -0.00092 -0.00093 -0.05978 D61 -0.52327 0.00032 0.00000 0.00380 0.00381 -0.51947 D62 -0.01218 0.00001 0.00000 0.00059 0.00059 -0.01159 D63 1.72629 0.00006 0.00000 0.01613 0.01611 1.74240 D64 -1.81946 -0.00014 0.00000 -0.01131 -0.01130 -1.83077 D65 0.86802 -0.00034 0.00000 -0.00509 -0.00510 0.86292 D66 0.46071 -0.00032 0.00000 -0.00455 -0.00456 0.45615 D67 -0.00370 0.00000 0.00000 0.00017 0.00017 -0.00353 D68 0.50738 -0.00030 0.00000 -0.00304 -0.00304 0.50434 D69 2.24586 -0.00025 0.00000 0.01250 0.01248 2.25833 D70 -1.29989 -0.00046 0.00000 -0.01494 -0.01494 -1.31483 D71 2.16554 0.00011 0.00000 0.00965 0.00964 2.17518 D72 1.75823 0.00014 0.00000 0.01019 0.01017 1.76841 D73 1.29382 0.00046 0.00000 0.01491 0.01491 1.30872 D74 1.80490 0.00015 0.00000 0.01170 0.01169 1.81660 D75 -2.73981 0.00020 0.00000 0.02724 0.02721 -2.71260 D76 -0.00237 0.00000 0.00000 -0.00020 -0.00020 -0.00258 D77 -1.38055 -0.00010 0.00000 -0.01773 -0.01772 -1.39827 D78 -1.78786 -0.00007 0.00000 -0.01719 -0.01718 -1.80504 D79 -2.25227 0.00025 0.00000 -0.01247 -0.01245 -2.26472 D80 -1.74118 -0.00006 0.00000 -0.01568 -0.01566 -1.75685 D81 -0.00271 -0.00001 0.00000 -0.00015 -0.00015 -0.00285 D82 2.73472 -0.00021 0.00000 -0.02759 -0.02756 2.70716 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.035907 0.001800 NO RMS Displacement 0.007235 0.001200 NO Predicted change in Energy=-2.279481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251433 -0.704951 -0.297468 2 1 0 1.827293 -1.232813 -1.075332 3 6 0 1.259953 0.690489 -0.296482 4 1 0 1.842403 1.212442 -1.073412 5 6 0 0.379875 -1.418534 0.503015 6 1 0 0.264584 -2.502225 0.357217 7 1 0 0.089707 -1.058684 1.502147 8 6 0 0.396464 1.413261 0.504425 9 1 0 0.100665 1.054968 1.502481 10 1 0 0.294365 2.498546 0.360841 11 6 0 -1.457344 -0.682027 -0.236057 12 1 0 -1.987413 -1.222879 0.562193 13 1 0 -1.317868 -1.241159 -1.172029 14 6 0 -1.447233 0.699517 -0.240612 15 1 0 -1.296941 1.250133 -1.179936 16 1 0 -1.971249 1.253620 0.552536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102419 0.000000 3 C 1.395466 2.151180 0.000000 4 H 2.151216 2.445302 1.102408 0.000000 5 C 1.381879 2.149580 2.421098 3.397962 0.000000 6 H 2.152365 2.470964 3.407565 4.281934 1.099515 7 H 2.171024 3.113346 2.768420 3.855316 1.100887 8 C 2.420914 3.397737 1.381834 2.149567 2.831844 9 H 2.767922 3.854907 2.170958 3.113466 2.682369 10 H 3.407600 4.281997 2.152557 2.471349 3.920592 11 C 2.709570 3.434617 3.044857 3.895961 2.112829 12 H 3.390780 4.151334 3.865706 4.824260 2.376097 13 H 2.766529 3.146658 3.338114 4.002149 2.391561 14 C 3.042788 3.892709 2.707777 3.431961 2.894382 15 H 3.330963 3.992093 2.762499 3.141378 3.572929 16 H 3.865771 4.822990 3.388010 4.146004 3.559585 6 7 8 9 10 6 H 0.000000 7 H 1.850744 0.000000 8 C 3.920470 2.683293 0.000000 9 H 3.740603 2.113680 1.100902 0.000000 10 H 5.000860 3.741437 1.099493 1.850616 0.000000 11 C 2.574904 2.357242 2.893985 2.909821 3.679785 12 H 2.598121 2.285804 3.554637 3.229984 4.369903 13 H 2.536342 3.027504 3.577062 3.799662 4.351365 14 C 3.679520 2.913874 2.112754 2.358115 2.575153 15 H 4.345272 3.800921 2.394014 3.030966 2.542593 16 H 4.375325 3.239761 2.373577 2.287944 2.592218 11 12 13 14 15 11 C 0.000000 12 H 1.100316 0.000000 13 H 1.099148 1.859072 0.000000 14 C 1.381589 2.152184 2.156501 0.000000 15 H 2.156358 3.102830 2.491393 1.099134 0.000000 16 H 2.152372 2.476571 3.102411 1.100321 1.859075 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253988 0.700650 -0.282294 2 1 0 -1.840522 1.226421 -1.053571 3 6 0 -1.257789 -0.694811 -0.281001 4 1 0 -1.847361 -1.218870 -1.051111 5 6 0 -0.375705 1.417318 0.508019 6 1 0 -0.265752 2.501363 0.360743 7 1 0 -0.072867 1.058636 1.503804 8 6 0 -0.382724 -1.414517 0.510042 9 1 0 -0.076692 -1.055040 1.504580 10 1 0 -0.278621 -2.499478 0.365457 11 6 0 1.455378 0.686869 -0.251999 12 1 0 1.992753 1.229656 0.540028 13 1 0 1.303275 1.245352 -1.186390 14 6 0 1.449875 -0.694702 -0.256230 15 1 0 1.290662 -1.245998 -1.193684 16 1 0 1.984834 -1.246886 0.530928 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3781866 3.8746812 2.4571703 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 142.2748426800 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) = 0.111726036052 A.U. after 13 cycles Convg = 0.3214D-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 0.000213548 -0.001287757 -0.000742292 2 1 0.000228620 0.000228688 0.000289882 3 6 0.000226379 0.001241820 -0.000776328 4 1 0.000238536 -0.000230218 0.000292550 5 6 -0.000365595 -0.000570759 0.000851361 6 1 -0.000028590 0.000251857 -0.000083112 7 1 0.000830403 0.000330173 0.000143543 8 6 -0.000384461 0.000583893 0.000859022 9 1 0.000810099 -0.000339543 0.000135661 10 1 -0.000022446 -0.000247544 -0.000119442 11 6 0.000712765 -0.002292486 0.000470313 12 1 -0.000994085 -0.000145484 -0.000421325 13 1 -0.000575397 0.000180669 -0.000526710 14 6 0.000702227 0.002309448 0.000557795 15 1 -0.000570670 -0.000155774 -0.000512638 16 1 -0.001021331 0.000143017 -0.000418281 ------------------------------------------------------------------- Cartesian Forces: Max 0.002309448 RMS 0.000718855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002015928 RMS 0.000231127 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 --- -0.04309 0.01220 0.01360 0.02129 0.02671 Eigenvalues --- 0.02715 0.03056 0.03617 0.03945 0.04537 Eigenvalues --- 0.04752 0.04925 0.05444 0.05572 0.05850 Eigenvalues --- 0.05975 0.06029 0.06481 0.07745 0.08745 Eigenvalues --- 0.09089 0.10555 0.10763 0.12520 0.12605 Eigenvalues --- 0.12965 0.13241 0.15769 0.24953 0.25122 Eigenvalues --- 0.27487 0.27995 0.28136 0.28614 0.28956 Eigenvalues --- 0.29433 0.33431 0.33432 0.36886 0.38366 Eigenvalues --- 0.40492 0.50053 Eigenvectors required to have negative eigenvalues: R12 R19 R23 R15 D21 1 0.33614 0.33568 0.23313 0.23292 0.18359 D31 R13 R21 D82 D75 1 -0.18314 0.16941 0.16685 0.16585 -0.16463 RFO step: Lambda0=6.719436785D-06 Lambda=-1.17737187D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00383339 RMS(Int)= 0.00001168 Iteration 2 RMS(Cart)= 0.00000854 RMS(Int)= 0.00000597 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08327 -0.00019 0.00000 -0.00067 -0.00067 2.08260 R2 2.63705 0.00129 0.00000 0.00417 0.00417 2.64122 R3 2.61137 0.00045 0.00000 0.00055 0.00055 2.61192 R4 5.12035 0.00010 0.00000 0.01152 0.01151 5.13186 R5 5.22798 0.00015 0.00000 0.02031 0.02031 5.24829 R6 2.08325 -0.00019 0.00000 -0.00066 -0.00066 2.08259 R7 2.61129 0.00048 0.00000 0.00066 0.00065 2.61194 R8 5.11696 0.00011 0.00000 0.01164 0.01164 5.12860 R9 5.22037 0.00017 0.00000 0.02071 0.02071 5.24107 R10 2.07778 -0.00014 0.00000 -0.00107 -0.00107 2.07672 R11 2.08038 -0.00006 0.00000 -0.00033 -0.00033 2.08004 R12 3.99267 -0.00003 0.00000 0.01342 0.01342 4.00609 R13 4.49017 0.00023 0.00000 0.02053 0.02054 4.51071 R14 4.51940 0.00028 0.00000 0.02355 0.02355 4.54295 R15 4.86586 -0.00010 0.00000 0.00394 0.00393 4.86979 R16 4.45454 0.00030 0.00000 0.02119 0.02120 4.47574 R17 2.08040 -0.00006 0.00000 -0.00030 -0.00031 2.08009 R18 2.07774 -0.00013 0.00000 -0.00104 -0.00103 2.07671 R19 3.99253 -0.00004 0.00000 0.01266 0.01266 4.00518 R20 4.52403 0.00027 0.00000 0.02261 0.02261 4.54665 R21 4.48541 0.00024 0.00000 0.02074 0.02074 4.50615 R22 4.45619 0.00029 0.00000 0.02039 0.02040 4.47659 R23 4.86633 -0.00010 0.00000 0.00327 0.00327 4.86960 R24 2.07930 0.00019 0.00000 0.00063 0.00063 2.07993 R25 2.07709 0.00008 0.00000 0.00088 0.00088 2.07796 R26 2.61082 0.00202 0.00000 0.00376 0.00376 2.61458 R27 2.07706 0.00008 0.00000 0.00088 0.00088 2.07794 R28 2.07930 0.00019 0.00000 0.00067 0.00067 2.07997 A1 2.06704 -0.00008 0.00000 0.00118 0.00117 2.06821 A2 2.08396 0.00008 0.00000 0.00034 0.00034 2.08429 A3 2.14391 0.00008 0.00000 0.00311 0.00311 2.14702 A4 1.74088 0.00008 0.00000 0.00440 0.00441 1.74528 A5 2.11743 0.00003 0.00000 -0.00052 -0.00052 2.11691 A6 1.56842 0.00007 0.00000 -0.00015 -0.00015 1.56827 A7 1.77186 0.00000 0.00000 -0.00183 -0.00182 1.77003 A8 2.06711 -0.00009 0.00000 0.00117 0.00116 2.06827 A9 2.11722 0.00003 0.00000 -0.00051 -0.00051 2.11671 A10 1.56804 0.00008 0.00000 0.00009 0.00009 1.56813 A11 1.76879 0.00002 0.00000 -0.00144 -0.00144 1.76735 A12 2.08401 0.00007 0.00000 0.00034 0.00033 2.08434 A13 2.14265 0.00008 0.00000 0.00315 0.00314 2.14579 A14 1.73931 0.00008 0.00000 0.00447 0.00447 1.74378 A15 2.09240 -0.00002 0.00000 0.00019 0.00018 2.09259 A16 2.12137 -0.00037 0.00000 -0.00432 -0.00432 2.11705 A17 2.21464 -0.00005 0.00000 -0.00218 -0.00218 2.21246 A18 1.99860 0.00035 0.00000 0.00401 0.00402 2.00263 A19 1.55079 -0.00003 0.00000 -0.00384 -0.00384 1.54695 A20 1.47645 0.00006 0.00000 -0.00246 -0.00247 1.47398 A21 1.25337 0.00034 0.00000 0.00854 0.00854 1.26191 A22 2.00899 0.00024 0.00000 0.00326 0.00326 2.01225 A23 0.80110 0.00002 0.00000 -0.00420 -0.00418 0.79691 A24 2.12130 -0.00037 0.00000 -0.00430 -0.00431 2.11700 A25 2.09281 -0.00002 0.00000 0.00009 0.00008 2.09290 A26 2.21419 -0.00005 0.00000 -0.00188 -0.00188 2.21230 A27 1.99840 0.00035 0.00000 0.00397 0.00398 2.00238 A28 2.01043 0.00023 0.00000 0.00320 0.00321 2.01364 A29 1.25740 0.00033 0.00000 0.00830 0.00829 1.26570 A30 1.48037 0.00005 0.00000 -0.00270 -0.00270 1.47767 A31 1.54720 -0.00002 0.00000 -0.00365 -0.00365 1.54355 A32 0.80109 0.00002 0.00000 -0.00413 -0.00412 0.79697 A33 0.83753 0.00006 0.00000 -0.00150 -0.00150 0.83603 A34 0.87533 -0.00005 0.00000 -0.00400 -0.00399 0.87134 A35 2.08735 0.00020 0.00000 0.00358 0.00358 2.09093 A36 1.57187 -0.00006 0.00000 0.00021 0.00021 1.57207 A37 1.92130 -0.00001 0.00000 -0.00127 -0.00127 1.92003 A38 0.76448 0.00004 0.00000 -0.00099 -0.00099 0.76349 A39 1.37712 0.00007 0.00000 0.00353 0.00354 1.38066 A40 1.31992 0.00019 0.00000 0.00604 0.00605 1.32597 A41 2.35004 -0.00003 0.00000 -0.00143 -0.00143 2.34861 A42 1.26890 0.00029 0.00000 0.00821 0.00821 1.27711 A43 2.05257 0.00016 0.00000 0.00429 0.00429 2.05687 A44 1.72886 -0.00014 0.00000 -0.00214 -0.00213 1.72674 A45 2.01402 0.00005 0.00000 -0.00133 -0.00136 2.01267 A46 2.09145 0.00004 0.00000 0.00006 0.00006 2.09150 A47 2.10011 -0.00019 0.00000 -0.00256 -0.00257 2.09754 A48 0.87563 -0.00004 0.00000 -0.00393 -0.00393 0.87170 A49 0.83792 0.00006 0.00000 -0.00146 -0.00146 0.83645 A50 1.57485 -0.00008 0.00000 -0.00014 -0.00014 1.57471 A51 2.08597 0.00021 0.00000 0.00397 0.00397 2.08995 A52 1.92095 -0.00002 0.00000 -0.00145 -0.00145 1.91950 A53 0.76427 0.00005 0.00000 -0.00086 -0.00087 0.76340 A54 1.72450 -0.00015 0.00000 -0.00208 -0.00207 1.72242 A55 2.05607 0.00016 0.00000 0.00416 0.00416 2.06023 A56 1.27016 0.00029 0.00000 0.00840 0.00839 1.27855 A57 2.35008 -0.00004 0.00000 -0.00156 -0.00156 2.34852 A58 1.32550 0.00019 0.00000 0.00571 0.00572 1.33121 A59 1.37140 0.00008 0.00000 0.00410 0.00410 1.37550 A60 2.09990 -0.00018 0.00000 -0.00250 -0.00251 2.09738 A61 2.09175 0.00005 0.00000 0.00001 0.00000 2.09175 A62 2.01404 0.00005 0.00000 -0.00138 -0.00141 2.01263 D1 -0.00027 0.00000 0.00000 -0.00010 -0.00010 -0.00037 D2 2.95593 0.00013 0.00000 0.00612 0.00611 2.96204 D3 2.23159 0.00011 0.00000 0.00426 0.00426 2.23585 D4 1.87855 0.00007 0.00000 0.00480 0.00480 1.88335 D5 -2.95696 -0.00014 0.00000 -0.00636 -0.00636 -2.96332 D6 -0.00077 0.00000 0.00000 -0.00014 -0.00014 -0.00091 D7 -0.72510 -0.00002 0.00000 -0.00200 -0.00200 -0.72710 D8 -1.07814 -0.00006 0.00000 -0.00146 -0.00146 -1.07960 D9 -2.23389 -0.00012 0.00000 -0.00426 -0.00426 -2.23815 D10 0.72230 0.00002 0.00000 0.00195 0.00195 0.72426 D11 -0.00203 0.00000 0.00000 0.00010 0.00010 -0.00193 D12 -0.35507 -0.00004 0.00000 0.00064 0.00064 -0.35443 D13 -1.88288 -0.00007 0.00000 -0.00469 -0.00469 -1.88757 D14 1.07331 0.00006 0.00000 0.00153 0.00152 1.07483 D15 0.34898 0.00005 0.00000 -0.00033 -0.00033 0.34865 D16 -0.00406 0.00000 0.00000 0.00021 0.00021 -0.00385 D17 -0.00360 -0.00010 0.00000 -0.00996 -0.00995 -0.01355 D18 2.72094 -0.00015 0.00000 -0.00933 -0.00932 2.71162 D19 -1.98862 0.00001 0.00000 -0.00202 -0.00203 -1.99065 D20 2.95134 0.00001 0.00000 -0.00355 -0.00355 2.94779 D21 -0.60731 -0.00003 0.00000 -0.00293 -0.00292 -0.61023 D22 0.96632 0.00013 0.00000 0.00438 0.00437 0.97069 D23 1.30780 0.00007 0.00000 -0.00210 -0.00209 1.30570 D24 2.33939 0.00014 0.00000 -0.00064 -0.00064 2.33875 D25 1.93518 -0.00008 0.00000 -0.00458 -0.00458 1.93060 D26 -2.16742 0.00001 0.00000 -0.00293 -0.00293 -2.17035 D27 -2.80399 0.00006 0.00000 0.00064 0.00065 -2.80334 D28 -1.77240 0.00012 0.00000 0.00210 0.00210 -1.77030 D29 -2.17661 -0.00009 0.00000 -0.00183 -0.00184 -2.17844 D30 0.00397 0.00000 0.00000 -0.00019 -0.00019 0.00379 D31 0.60652 0.00003 0.00000 0.00307 0.00307 0.60959 D32 -2.95178 -0.00002 0.00000 0.00334 0.00334 -2.94844 D33 -0.97239 -0.00013 0.00000 -0.00409 -0.00408 -0.97647 D34 -2.72223 0.00015 0.00000 0.00943 0.00942 -2.71281 D35 0.00266 0.00010 0.00000 0.00969 0.00969 0.01235 D36 1.98204 0.00000 0.00000 0.00227 0.00228 1.98432 D37 1.77203 -0.00012 0.00000 -0.00216 -0.00216 1.76987 D38 2.80300 -0.00006 0.00000 -0.00059 -0.00059 2.80240 D39 0.00398 0.00000 0.00000 -0.00019 -0.00019 0.00379 D40 2.18645 0.00008 0.00000 0.00132 0.00132 2.18777 D41 -2.34052 -0.00013 0.00000 0.00076 0.00076 -2.33976 D42 -1.30955 -0.00007 0.00000 0.00233 0.00233 -1.30723 D43 2.17461 -0.00002 0.00000 0.00273 0.00273 2.17735 D44 -1.92610 0.00007 0.00000 0.00424 0.00424 -1.92186 D45 1.93221 0.00012 0.00000 0.00166 0.00168 1.93388 D46 -1.93955 -0.00010 0.00000 -0.00140 -0.00141 -1.94096 D47 -0.00205 0.00000 0.00000 0.00010 0.00010 -0.00195 D48 -0.40882 -0.00008 0.00000 0.00063 0.00063 -0.40819 D49 -0.86850 0.00004 0.00000 0.00388 0.00387 -0.86463 D50 -0.36063 -0.00006 0.00000 0.00075 0.00074 -0.35988 D51 1.39337 0.00000 0.00000 0.00592 0.00591 1.39928 D52 -2.17980 -0.00022 0.00000 -0.00466 -0.00466 -2.18446 D53 0.40097 0.00008 0.00000 -0.00021 -0.00021 0.40076 D54 -0.00580 0.00000 0.00000 0.00031 0.00031 -0.00549 D55 -0.46548 0.00012 0.00000 0.00356 0.00356 -0.46193 D56 0.04239 0.00002 0.00000 0.00044 0.00043 0.04282 D57 1.79638 0.00008 0.00000 0.00560 0.00560 1.80198 D58 -1.77678 -0.00014 0.00000 -0.00497 -0.00497 -1.78175 D59 0.34699 0.00007 0.00000 -0.00003 -0.00003 0.34696 D60 -0.05978 0.00000 0.00000 0.00050 0.00050 -0.05928 D61 -0.51947 0.00012 0.00000 0.00375 0.00374 -0.51572 D62 -0.01159 0.00001 0.00000 0.00062 0.00062 -0.01097 D63 1.74240 0.00008 0.00000 0.00579 0.00579 1.74819 D64 -1.83077 -0.00014 0.00000 -0.00479 -0.00478 -1.83555 D65 0.86292 -0.00004 0.00000 -0.00366 -0.00365 0.85927 D66 0.45615 -0.00012 0.00000 -0.00313 -0.00312 0.45303 D67 -0.00353 0.00000 0.00000 0.00012 0.00012 -0.00341 D68 0.50434 -0.00010 0.00000 -0.00301 -0.00300 0.50134 D69 2.25833 -0.00004 0.00000 0.00216 0.00216 2.26050 D70 -1.31483 -0.00026 0.00000 -0.00841 -0.00841 -1.32324 D71 2.17518 0.00021 0.00000 0.00464 0.00464 2.17981 D72 1.76841 0.00014 0.00000 0.00516 0.00517 1.77357 D73 1.30872 0.00025 0.00000 0.00841 0.00841 1.31713 D74 1.81660 0.00015 0.00000 0.00529 0.00528 1.82188 D75 -2.71260 0.00021 0.00000 0.01046 0.01045 -2.70215 D76 -0.00258 0.00000 0.00000 -0.00012 -0.00012 -0.00270 D77 -1.39827 -0.00001 0.00000 -0.00578 -0.00577 -1.40404 D78 -1.80504 -0.00008 0.00000 -0.00525 -0.00525 -1.81028 D79 -2.26472 0.00003 0.00000 -0.00200 -0.00200 -2.26672 D80 -1.75685 -0.00007 0.00000 -0.00513 -0.00513 -1.76197 D81 -0.00285 -0.00001 0.00000 0.00004 0.00004 -0.00281 D82 2.70716 -0.00022 0.00000 -0.01054 -0.01053 2.69663 Item Value Threshold Converged? Maximum Force 0.002016 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.019300 0.001800 NO RMS Displacement 0.003834 0.001200 NO Predicted change in Energy=-5.588008D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253696 -0.706172 -0.297740 2 1 0 1.832439 -1.235040 -1.072275 3 6 0 1.262177 0.691476 -0.296825 4 1 0 1.847564 1.214350 -1.070429 5 6 0 0.383192 -1.419286 0.504804 6 1 0 0.264683 -2.501875 0.357667 7 1 0 0.099920 -1.056521 1.504666 8 6 0 0.399536 1.413827 0.505970 9 1 0 0.110568 1.052704 1.504826 10 1 0 0.294381 2.498076 0.360956 11 6 0 -1.461183 -0.682876 -0.236874 12 1 0 -1.995161 -1.224082 0.558987 13 1 0 -1.326649 -1.239632 -1.175526 14 6 0 -1.451176 0.700659 -0.241243 15 1 0 -1.305988 1.249292 -1.183071 16 1 0 -1.979307 1.254803 0.549633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102066 0.000000 3 C 1.397673 2.153598 0.000000 4 H 2.153631 2.449437 1.102061 0.000000 5 C 1.382168 2.149754 2.422920 3.400262 0.000000 6 H 2.152268 2.471329 3.408936 4.284308 1.098951 7 H 2.168551 3.110324 2.766171 3.852561 1.100711 8 C 2.422795 3.400083 1.382180 2.149793 2.833160 9 H 2.765796 3.852280 2.168556 3.110502 2.680503 10 H 3.409013 4.284382 2.152466 2.471678 3.921008 11 C 2.715662 3.442489 3.051087 3.904112 2.119930 12 H 3.399601 4.160728 3.874536 4.833992 2.386965 13 H 2.777278 3.160779 3.347135 4.013565 2.404025 14 C 3.049376 3.901240 2.713938 3.439929 2.900975 15 H 3.340603 4.004236 2.773457 3.155756 3.580999 16 H 3.875019 4.833148 3.397212 4.155861 3.568496 6 7 8 9 10 6 H 0.000000 7 H 1.852513 0.000000 8 C 3.920829 2.681377 0.000000 9 H 3.738282 2.109251 1.100738 0.000000 10 H 5.000041 3.739124 1.098946 1.852384 0.000000 11 C 2.576984 2.368462 2.900045 2.918245 3.682101 12 H 2.603878 2.304724 3.563138 3.242292 4.374435 13 H 2.544852 3.041719 3.584410 3.808501 4.354191 14 C 3.682267 2.922632 2.119451 2.368910 2.576882 15 H 4.348809 3.810155 2.405981 3.044678 2.550424 16 H 4.380066 3.252306 2.384553 2.306689 2.598266 11 12 13 14 15 11 C 0.000000 12 H 1.100650 0.000000 13 H 1.099611 1.858947 0.000000 14 C 1.383579 2.154278 2.157110 0.000000 15 H 2.157000 3.102789 2.489022 1.099599 0.000000 16 H 2.154449 2.478953 3.102313 1.100674 1.858938 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256711 0.699320 -0.285438 2 1 0 -1.845488 1.224859 -1.054658 3 6 0 -1.257677 -0.698352 -0.284124 4 1 0 -1.847441 -1.224576 -1.052112 5 6 0 -0.382597 1.417321 0.508784 6 1 0 -0.271282 2.500490 0.360300 7 1 0 -0.088064 1.056360 1.506042 8 6 0 -0.383715 -1.415838 0.510751 9 1 0 -0.087382 -1.052891 1.506783 10 1 0 -0.274097 -2.499548 0.365009 11 6 0 1.458704 0.690616 -0.249906 12 1 0 1.997172 1.234902 0.540813 13 1 0 1.312429 1.246381 -1.187389 14 6 0 1.456087 -0.692954 -0.253865 15 1 0 1.305065 -1.242621 -1.194172 16 1 0 1.994544 -1.244035 0.532174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3717111 3.8545385 2.4484393 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 142.1494706151 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) = 0.111671355222 A.U. after 12 cycles Convg = 0.8147D-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 -0.000368976 0.000159381 0.000046860 2 1 0.000070869 0.000355855 -0.000045303 3 6 -0.000398400 -0.000169106 0.000027539 4 1 0.000074551 -0.000355231 -0.000037261 5 6 0.000313949 0.000415628 -0.000071868 6 1 -0.000052440 -0.000003768 0.000068587 7 1 0.000014169 0.000191399 -0.000064064 8 6 0.000328794 -0.000416037 -0.000071839 9 1 0.000011333 -0.000190047 -0.000072600 10 1 -0.000045266 0.000000576 0.000033557 11 6 0.000108036 0.000703648 0.000316239 12 1 -0.000130194 0.000026173 -0.000354476 13 1 0.000083904 0.000225386 0.000076437 14 6 0.000064168 -0.000687692 0.000418123 15 1 0.000070713 -0.000212323 0.000080546 16 1 -0.000145209 -0.000043841 -0.000350476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703648 RMS 0.000247598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001088287 RMS 0.000133603 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04129 0.01216 0.01296 0.02130 0.02672 Eigenvalues --- 0.02712 0.03051 0.03601 0.03950 0.04470 Eigenvalues --- 0.04755 0.04928 0.05442 0.05556 0.05858 Eigenvalues --- 0.05969 0.06033 0.06485 0.07753 0.08750 Eigenvalues --- 0.09081 0.10538 0.10752 0.12537 0.12611 Eigenvalues --- 0.12952 0.13242 0.15779 0.24982 0.25141 Eigenvalues --- 0.27471 0.28035 0.28157 0.28625 0.28971 Eigenvalues --- 0.29423 0.33431 0.33432 0.36927 0.38388 Eigenvalues --- 0.40544 0.50391 Eigenvectors required to have negative eigenvalues: R12 R19 R23 R15 D21 1 0.33824 0.33766 0.23423 0.23415 0.18273 D31 R13 R21 D82 D75 1 -0.18227 0.17519 0.17287 0.16147 -0.16026 RFO step: Lambda0=2.379542755D-07 Lambda=-1.48444996D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125124 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08260 -0.00010 0.00000 -0.00032 -0.00032 2.08228 R2 2.64122 -0.00099 0.00000 -0.00266 -0.00266 2.63856 R3 2.61192 -0.00031 0.00000 -0.00039 -0.00039 2.61153 R4 5.13186 -0.00004 0.00000 0.00036 0.00036 5.13221 R5 5.24829 -0.00010 0.00000 0.00034 0.00034 5.24863 R6 2.08259 -0.00010 0.00000 -0.00033 -0.00033 2.08226 R7 2.61194 -0.00031 0.00000 -0.00040 -0.00040 2.61154 R8 5.12860 -0.00004 0.00000 0.00039 0.00039 5.12899 R9 5.24107 -0.00009 0.00000 0.00061 0.00061 5.24168 R10 2.07672 0.00007 0.00000 0.00009 0.00009 2.07681 R11 2.08004 0.00002 0.00000 0.00009 0.00009 2.08014 R12 4.00609 -0.00001 0.00000 -0.00024 -0.00024 4.00585 R13 4.51071 0.00004 0.00000 0.00290 0.00290 4.51361 R14 4.54295 0.00000 0.00000 0.00206 0.00206 4.54501 R15 4.86979 -0.00005 0.00000 -0.00161 -0.00161 4.86819 R16 4.47574 -0.00006 0.00000 0.00104 0.00105 4.47679 R17 2.08009 0.00002 0.00000 0.00009 0.00009 2.08019 R18 2.07671 0.00007 0.00000 0.00010 0.00010 2.07680 R19 4.00518 -0.00001 0.00000 -0.00051 -0.00051 4.00467 R20 4.54665 0.00000 0.00000 0.00180 0.00180 4.54844 R21 4.50615 0.00005 0.00000 0.00306 0.00306 4.50921 R22 4.47659 -0.00006 0.00000 0.00084 0.00085 4.47744 R23 4.86960 -0.00006 0.00000 -0.00194 -0.00194 4.86766 R24 2.07993 -0.00022 0.00000 -0.00062 -0.00062 2.07931 R25 2.07796 -0.00010 0.00000 -0.00025 -0.00025 2.07771 R26 2.61458 -0.00109 0.00000 -0.00187 -0.00187 2.61272 R27 2.07794 -0.00010 0.00000 -0.00024 -0.00024 2.07770 R28 2.07997 -0.00022 0.00000 -0.00062 -0.00062 2.07936 A1 2.06821 -0.00008 0.00000 -0.00109 -0.00109 2.06712 A2 2.08429 0.00014 0.00000 0.00229 0.00229 2.08658 A3 2.14702 0.00007 0.00000 0.00107 0.00107 2.14809 A4 1.74528 0.00008 0.00000 0.00116 0.00116 1.74644 A5 2.11691 -0.00006 0.00000 -0.00104 -0.00104 2.11587 A6 1.56827 -0.00001 0.00000 0.00002 0.00002 1.56829 A7 1.77003 -0.00005 0.00000 -0.00050 -0.00050 1.76954 A8 2.06827 -0.00008 0.00000 -0.00107 -0.00107 2.06720 A9 2.11671 -0.00005 0.00000 -0.00102 -0.00102 2.11569 A10 1.56813 -0.00001 0.00000 0.00014 0.00014 1.56826 A11 1.76735 -0.00004 0.00000 -0.00031 -0.00031 1.76704 A12 2.08434 0.00014 0.00000 0.00226 0.00226 2.08661 A13 2.14579 0.00007 0.00000 0.00110 0.00110 2.14689 A14 1.74378 0.00008 0.00000 0.00119 0.00119 1.74498 A15 2.09259 0.00001 0.00000 -0.00003 -0.00003 2.09256 A16 2.11705 -0.00003 0.00000 -0.00058 -0.00058 2.11647 A17 2.21246 0.00003 0.00000 0.00008 0.00008 2.21254 A18 2.00263 0.00001 0.00000 0.00052 0.00052 2.00315 A19 1.54695 -0.00008 0.00000 -0.00146 -0.00146 1.54548 A20 1.47398 0.00002 0.00000 0.00018 0.00018 1.47416 A21 1.26191 0.00005 0.00000 0.00197 0.00197 1.26388 A22 2.01225 -0.00004 0.00000 0.00067 0.00067 2.01292 A23 0.79691 -0.00006 0.00000 -0.00065 -0.00065 0.79626 A24 2.11700 -0.00002 0.00000 -0.00057 -0.00057 2.11643 A25 2.09290 0.00001 0.00000 -0.00009 -0.00009 2.09281 A26 2.21230 0.00003 0.00000 0.00018 0.00017 2.21248 A27 2.00238 0.00002 0.00000 0.00053 0.00053 2.00291 A28 2.01364 -0.00004 0.00000 0.00069 0.00069 2.01433 A29 1.26570 0.00005 0.00000 0.00190 0.00190 1.26759 A30 1.47767 0.00002 0.00000 0.00002 0.00002 1.47768 A31 1.54355 -0.00007 0.00000 -0.00138 -0.00137 1.54217 A32 0.79697 -0.00006 0.00000 -0.00064 -0.00064 0.79633 A33 0.83603 -0.00004 0.00000 0.00002 0.00002 0.83605 A34 0.87134 -0.00006 0.00000 -0.00033 -0.00033 0.87101 A35 2.09093 0.00001 0.00000 0.00184 0.00183 2.09277 A36 1.57207 0.00001 0.00000 -0.00001 -0.00001 1.57207 A37 1.92003 -0.00006 0.00000 -0.00071 -0.00071 1.91932 A38 0.76349 0.00003 0.00000 0.00028 0.00028 0.76377 A39 1.38066 0.00001 0.00000 0.00074 0.00074 1.38140 A40 1.32597 0.00007 0.00000 0.00184 0.00184 1.32781 A41 2.34861 -0.00003 0.00000 -0.00039 -0.00039 2.34822 A42 1.27711 0.00012 0.00000 0.00285 0.00285 1.27995 A43 2.05687 0.00006 0.00000 0.00154 0.00154 2.05841 A44 1.72674 -0.00009 0.00000 -0.00138 -0.00138 1.72536 A45 2.01267 0.00002 0.00000 -0.00007 -0.00007 2.01260 A46 2.09150 0.00004 0.00000 0.00033 0.00033 2.09183 A47 2.09754 -0.00008 0.00000 -0.00125 -0.00125 2.09630 A48 0.87170 -0.00006 0.00000 -0.00032 -0.00032 0.87138 A49 0.83645 -0.00004 0.00000 0.00003 0.00003 0.83648 A50 1.57471 0.00001 0.00000 -0.00015 -0.00015 1.57456 A51 2.08995 0.00002 0.00000 0.00200 0.00200 2.09195 A52 1.91950 -0.00006 0.00000 -0.00077 -0.00077 1.91873 A53 0.76340 0.00003 0.00000 0.00033 0.00033 0.76373 A54 1.72242 -0.00009 0.00000 -0.00131 -0.00131 1.72111 A55 2.06023 0.00006 0.00000 0.00151 0.00151 2.06174 A56 1.27855 0.00012 0.00000 0.00293 0.00293 1.28148 A57 2.34852 -0.00004 0.00000 -0.00043 -0.00043 2.34808 A58 1.33121 0.00006 0.00000 0.00171 0.00171 1.33293 A59 1.37550 0.00002 0.00000 0.00103 0.00104 1.37653 A60 2.09738 -0.00007 0.00000 -0.00126 -0.00126 2.09612 A61 2.09175 0.00003 0.00000 0.00029 0.00029 2.09203 A62 2.01263 0.00002 0.00000 -0.00006 -0.00006 2.01257 D1 -0.00037 0.00000 0.00000 -0.00006 -0.00006 -0.00042 D2 2.96204 0.00006 0.00000 0.00126 0.00126 2.96330 D3 2.23585 0.00004 0.00000 0.00092 0.00092 2.23677 D4 1.88335 0.00004 0.00000 0.00077 0.00077 1.88412 D5 -2.96332 -0.00006 0.00000 -0.00132 -0.00132 -2.96464 D6 -0.00091 0.00000 0.00000 0.00000 -0.00001 -0.00092 D7 -0.72710 -0.00002 0.00000 -0.00035 -0.00035 -0.72745 D8 -1.07960 -0.00002 0.00000 -0.00050 -0.00050 -1.08010 D9 -2.23815 -0.00004 0.00000 -0.00091 -0.00091 -2.23906 D10 0.72426 0.00002 0.00000 0.00041 0.00041 0.72466 D11 -0.00193 0.00000 0.00000 0.00006 0.00006 -0.00187 D12 -0.35443 0.00000 0.00000 -0.00009 -0.00009 -0.35452 D13 -1.88757 -0.00004 0.00000 -0.00071 -0.00071 -1.88828 D14 1.07483 0.00002 0.00000 0.00061 0.00060 1.07544 D15 0.34865 0.00000 0.00000 0.00026 0.00026 0.34891 D16 -0.00385 0.00000 0.00000 0.00011 0.00011 -0.00374 D17 -0.01355 0.00000 0.00000 -0.00060 -0.00060 -0.01415 D18 2.71162 0.00000 0.00000 -0.00072 -0.00072 2.71090 D19 -1.99065 0.00008 0.00000 0.00164 0.00164 -1.98901 D20 2.94779 0.00004 0.00000 0.00034 0.00033 2.94813 D21 -0.61023 0.00004 0.00000 0.00022 0.00022 -0.61001 D22 0.97069 0.00012 0.00000 0.00258 0.00258 0.97327 D23 1.30570 0.00011 0.00000 0.00195 0.00195 1.30766 D24 2.33875 0.00020 0.00000 0.00252 0.00252 2.34127 D25 1.93060 0.00002 0.00000 -0.00037 -0.00037 1.93023 D26 -2.17035 0.00008 0.00000 0.00077 0.00077 -2.16958 D27 -2.80334 0.00003 0.00000 0.00106 0.00106 -2.80228 D28 -1.77030 0.00012 0.00000 0.00163 0.00163 -1.76867 D29 -2.17844 -0.00006 0.00000 -0.00126 -0.00126 -2.17971 D30 0.00379 0.00000 0.00000 -0.00012 -0.00012 0.00367 D31 0.60959 -0.00004 0.00000 -0.00014 -0.00014 0.60944 D32 -2.94844 -0.00004 0.00000 -0.00038 -0.00038 -2.94882 D33 -0.97647 -0.00011 0.00000 -0.00246 -0.00246 -0.97894 D34 -2.71281 0.00000 0.00000 0.00085 0.00085 -2.71196 D35 0.01235 0.00000 0.00000 0.00061 0.00061 0.01296 D36 1.98432 -0.00007 0.00000 -0.00147 -0.00147 1.98284 D37 1.76987 -0.00012 0.00000 -0.00166 -0.00166 1.76821 D38 2.80240 -0.00002 0.00000 -0.00102 -0.00102 2.80138 D39 0.00379 0.00000 0.00000 -0.00012 -0.00012 0.00367 D40 2.18777 0.00005 0.00000 0.00094 0.00095 2.18871 D41 -2.33976 -0.00019 0.00000 -0.00243 -0.00243 -2.34218 D42 -1.30723 -0.00010 0.00000 -0.00179 -0.00179 -1.30902 D43 2.17735 -0.00008 0.00000 -0.00089 -0.00089 2.17646 D44 -1.92186 -0.00002 0.00000 0.00018 0.00018 -1.92168 D45 1.93388 0.00016 0.00000 0.00232 0.00232 1.93620 D46 -1.94096 -0.00015 0.00000 -0.00216 -0.00216 -1.94312 D47 -0.00195 0.00000 0.00000 0.00006 0.00006 -0.00189 D48 -0.40819 0.00004 0.00000 -0.00019 -0.00019 -0.40838 D49 -0.86463 0.00005 0.00000 0.00026 0.00026 -0.86437 D50 -0.35988 0.00000 0.00000 -0.00074 -0.00074 -0.36062 D51 1.39928 -0.00001 0.00000 0.00027 0.00027 1.39955 D52 -2.18446 -0.00004 0.00000 -0.00240 -0.00240 -2.18686 D53 0.40076 -0.00003 0.00000 0.00043 0.00043 0.40119 D54 -0.00549 0.00000 0.00000 0.00018 0.00018 -0.00531 D55 -0.46193 0.00001 0.00000 0.00063 0.00063 -0.46130 D56 0.04282 -0.00003 0.00000 -0.00037 -0.00037 0.04246 D57 1.80198 -0.00004 0.00000 0.00064 0.00064 1.80263 D58 -1.78175 -0.00008 0.00000 -0.00203 -0.00203 -1.78378 D59 0.34696 0.00001 0.00000 0.00116 0.00116 0.34812 D60 -0.05928 0.00005 0.00000 0.00091 0.00091 -0.05837 D61 -0.51572 0.00006 0.00000 0.00136 0.00136 -0.51436 D62 -0.01097 0.00001 0.00000 0.00037 0.00037 -0.01061 D63 1.74819 0.00000 0.00000 0.00137 0.00138 1.74956 D64 -1.83555 -0.00003 0.00000 -0.00130 -0.00130 -1.83685 D65 0.85927 -0.00004 0.00000 -0.00009 -0.00009 0.85918 D66 0.45303 -0.00001 0.00000 -0.00035 -0.00035 0.45268 D67 -0.00341 0.00000 0.00000 0.00010 0.00010 -0.00331 D68 0.50134 -0.00004 0.00000 -0.00089 -0.00089 0.50045 D69 2.26050 -0.00005 0.00000 0.00012 0.00012 2.26061 D70 -1.32324 -0.00009 0.00000 -0.00256 -0.00256 -1.32580 D71 2.17981 0.00004 0.00000 0.00243 0.00243 2.18225 D72 1.77357 0.00008 0.00000 0.00218 0.00218 1.77575 D73 1.31713 0.00009 0.00000 0.00263 0.00263 1.31976 D74 1.82188 0.00004 0.00000 0.00164 0.00164 1.82352 D75 -2.70215 0.00004 0.00000 0.00265 0.00265 -2.69950 D76 -0.00270 0.00000 0.00000 -0.00003 -0.00003 -0.00272 D77 -1.40404 0.00001 0.00000 -0.00010 -0.00010 -1.40414 D78 -1.81028 0.00004 0.00000 -0.00035 -0.00035 -1.81063 D79 -2.26672 0.00005 0.00000 0.00010 0.00010 -2.26662 D80 -1.76197 0.00001 0.00000 -0.00089 -0.00089 -1.76287 D81 -0.00281 0.00000 0.00000 0.00012 0.00012 -0.00270 D82 2.69663 -0.00004 0.00000 -0.00256 -0.00256 2.69408 Item Value Threshold Converged? Maximum Force 0.001088 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.006759 0.001800 NO RMS Displacement 0.001252 0.001200 NO Predicted change in Energy=-7.304135D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253791 -0.705512 -0.298269 2 1 0 1.833236 -1.233262 -1.072798 3 6 0 1.262230 0.690727 -0.297400 4 1 0 1.848317 1.212466 -1.070991 5 6 0 0.383465 -1.417284 0.505302 6 1 0 0.264302 -2.499995 0.359225 7 1 0 0.101374 -1.052944 1.504980 8 6 0 0.399726 1.411765 0.506359 9 1 0 0.111979 1.049159 1.505085 10 1 0 0.293962 2.496134 0.362299 11 6 0 -1.461260 -0.682328 -0.236586 12 1 0 -1.996607 -1.223770 0.557741 13 1 0 -1.327045 -1.237746 -1.175920 14 6 0 -1.451307 0.700220 -0.240834 15 1 0 -1.306598 1.247676 -1.183271 16 1 0 -1.980875 1.254395 0.548605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101895 0.000000 3 C 1.396265 2.151517 0.000000 4 H 2.151557 2.445775 1.101886 0.000000 5 C 1.381960 2.150837 2.420799 3.397951 0.000000 6 H 2.152106 2.473228 3.407012 4.282171 1.099001 7 H 2.168059 3.110756 2.763431 3.849613 1.100761 8 C 2.420685 3.397772 1.381969 2.150853 2.829096 9 H 2.763094 3.849371 2.168064 3.110901 2.675184 10 H 3.407075 4.282203 2.152264 2.473488 3.917052 11 C 2.715851 3.443325 3.050636 3.903816 2.119804 12 H 3.400946 4.162505 3.875124 4.834403 2.388501 13 H 2.777456 3.161966 3.345916 4.012165 2.405116 14 C 3.049088 3.901121 2.714144 3.440796 2.899470 15 H 3.339726 4.003226 2.773778 3.157110 3.579051 16 H 3.875757 4.833718 3.398702 4.157831 3.567891 6 7 8 9 10 6 H 0.000000 7 H 1.852906 0.000000 8 C 3.916869 2.676014 0.000000 9 H 3.732653 2.102130 1.100788 0.000000 10 H 4.996218 3.733465 1.098997 1.852785 0.000000 11 C 2.576134 2.369015 2.898355 2.916599 3.679958 12 H 2.603818 2.308239 3.562457 3.241882 4.372938 13 H 2.546042 3.043314 3.582138 3.806378 4.351510 14 C 3.680321 2.921005 2.119178 2.369357 2.575857 15 H 4.346500 3.808141 2.406931 3.046150 2.551319 16 H 4.378600 3.251804 2.386170 2.310197 2.598366 11 12 13 14 15 11 C 0.000000 12 H 1.100323 0.000000 13 H 1.099478 1.858518 0.000000 14 C 1.382591 2.153326 2.155351 0.000000 15 H 2.155238 3.100852 2.485517 1.099471 0.000000 16 H 2.153467 2.478232 3.100362 1.100347 1.858517 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257257 0.697810 -0.285918 2 1 0 -1.847152 1.221812 -1.055085 3 6 0 -1.257258 -0.698454 -0.284612 4 1 0 -1.847451 -1.223961 -1.052510 5 6 0 -0.383707 1.415072 0.509230 6 1 0 -0.272465 2.498438 0.361759 7 1 0 -0.090011 1.052754 1.506297 8 6 0 -0.382878 -1.414023 0.511163 9 1 0 -0.087924 -1.049375 1.507039 10 1 0 -0.271932 -2.497779 0.366390 11 6 0 1.458346 0.691030 -0.249829 12 1 0 1.997878 1.235940 0.539277 13 1 0 1.311932 1.245334 -1.187998 14 6 0 1.456700 -0.691555 -0.253629 15 1 0 1.306422 -1.240168 -1.194521 16 1 0 1.997021 -1.242278 0.530923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3797339 3.8528845 2.4507673 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 142.1794241981 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) = 0.111664550587 A.U. after 10 cycles Convg = 0.8178D-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 -0.000062646 -0.000977063 -0.000136735 2 1 0.000038898 0.000056864 -0.000079800 3 6 -0.000066735 0.000958099 -0.000157023 4 1 0.000046763 -0.000056831 -0.000075954 5 6 -0.000157507 -0.000169934 0.000018546 6 1 -0.000048824 0.000017119 0.000120336 7 1 -0.000023693 0.000083803 -0.000070155 8 6 -0.000139191 0.000185686 0.000027324 9 1 -0.000024736 -0.000081930 -0.000076926 10 1 -0.000043580 -0.000017554 0.000088898 11 6 0.000236110 -0.000495081 0.000258480 12 1 -0.000138289 -0.000143911 -0.000134311 13 1 0.000165980 0.000017785 -0.000001678 14 6 0.000210354 0.000498506 0.000346591 15 1 0.000154511 -0.000007084 0.000002328 16 1 -0.000147414 0.000131525 -0.000129920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000977063 RMS 0.000252257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000945006 RMS 0.000097237 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04547 -0.00045 0.01216 0.02131 0.02668 Eigenvalues --- 0.02752 0.02897 0.03059 0.03751 0.03956 Eigenvalues --- 0.04754 0.04871 0.05441 0.05524 0.05858 Eigenvalues --- 0.05882 0.06034 0.06453 0.07752 0.08495 Eigenvalues --- 0.09081 0.10534 0.10867 0.12538 0.12658 Eigenvalues --- 0.12897 0.13239 0.15785 0.24982 0.25141 Eigenvalues --- 0.27461 0.28028 0.28179 0.28616 0.28969 Eigenvalues --- 0.29409 0.33431 0.33444 0.38213 0.38377 Eigenvalues --- 0.40523 0.53255 Eigenvectors required to have negative eigenvalues: R19 R12 R23 R15 D75 1 0.32155 0.31798 0.23976 0.23464 -0.19388 D82 D31 D21 D34 D18 1 0.19331 -0.17019 0.16944 -0.15166 0.15011 RFO step: Lambda0=7.520674124D-07 Lambda=-6.05740643D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.02135870 RMS(Int)= 0.00073313 Iteration 2 RMS(Cart)= 0.00056050 RMS(Int)= 0.00046507 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00046507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08228 0.00005 0.00000 0.00125 0.00125 2.08353 R2 2.63856 0.00095 0.00000 0.04876 0.04835 2.68691 R3 2.61153 0.00016 0.00000 0.00064 0.00080 2.61233 R4 5.13221 -0.00001 0.00000 0.02574 0.02568 5.15789 R5 5.24863 -0.00011 0.00000 0.00607 0.00625 5.25488 R6 2.08226 0.00005 0.00000 0.00120 0.00120 2.08346 R7 2.61154 0.00016 0.00000 0.00095 0.00095 2.61250 R8 5.12899 -0.00001 0.00000 0.02651 0.02658 5.15556 R9 5.24168 -0.00010 0.00000 0.01745 0.01759 5.25927 R10 2.07681 -0.00003 0.00000 -0.00512 -0.00453 2.07228 R11 2.08014 0.00001 0.00000 0.00055 0.00064 2.08078 R12 4.00585 -0.00003 0.00000 0.05790 0.05763 4.06347 R13 4.51361 -0.00002 0.00000 0.11713 0.11693 4.63054 R14 4.54501 -0.00005 0.00000 0.08397 0.08399 4.62900 R15 4.86819 0.00000 0.00000 0.01619 0.01586 4.88405 R16 4.47679 -0.00007 0.00000 0.05147 0.05151 4.52830 R17 2.08019 0.00001 0.00000 0.00063 0.00061 2.08080 R18 2.07680 -0.00003 0.00000 -0.00509 -0.00460 2.07221 R19 4.00467 -0.00003 0.00000 0.04589 0.04582 4.05048 R20 4.54844 -0.00005 0.00000 0.07398 0.07403 4.62247 R21 4.50921 -0.00001 0.00000 0.11929 0.11898 4.62819 R22 4.47744 -0.00007 0.00000 0.04408 0.04422 4.52165 R23 4.86766 0.00000 0.00000 0.00246 0.00220 4.86987 R24 2.07931 0.00005 0.00000 0.00141 0.00172 2.08103 R25 2.07771 0.00006 0.00000 0.00608 0.00604 2.08375 R26 2.61272 0.00067 0.00000 0.01082 0.01123 2.62395 R27 2.07770 0.00007 0.00000 0.00611 0.00601 2.08371 R28 2.07936 0.00005 0.00000 0.00159 0.00190 2.08125 A1 2.06712 -0.00002 0.00000 -0.01317 -0.01309 2.05403 A2 2.08658 0.00003 0.00000 0.03174 0.03180 2.11838 A3 2.14809 0.00004 0.00000 0.02197 0.02136 2.16945 A4 1.74644 0.00002 0.00000 0.02219 0.02166 1.76810 A5 2.11587 -0.00001 0.00000 -0.01293 -0.01365 2.10222 A6 1.56829 -0.00003 0.00000 -0.00572 -0.00559 1.56270 A7 1.76954 -0.00003 0.00000 -0.01527 -0.01519 1.75435 A8 2.06720 -0.00002 0.00000 -0.01254 -0.01250 2.05470 A9 2.11569 -0.00001 0.00000 -0.01314 -0.01383 2.10186 A10 1.56826 -0.00003 0.00000 -0.00164 -0.00158 1.56668 A11 1.76704 -0.00002 0.00000 -0.00844 -0.00838 1.75867 A12 2.08661 0.00003 0.00000 0.03151 0.03155 2.11815 A13 2.14689 0.00004 0.00000 0.02269 0.02223 2.16912 A14 1.74498 0.00002 0.00000 0.02342 0.02300 1.76797 A15 2.09256 0.00006 0.00000 0.01599 0.01548 2.10804 A16 2.11647 -0.00006 0.00000 -0.01344 -0.01315 2.10331 A17 2.21254 -0.00002 0.00000 -0.02078 -0.02200 2.19054 A18 2.00315 0.00002 0.00000 0.00983 0.00956 2.01271 A19 1.54548 -0.00003 0.00000 -0.04204 -0.04111 1.50437 A20 1.47416 0.00005 0.00000 0.00656 0.00663 1.48080 A21 1.26388 0.00003 0.00000 0.03916 0.03901 1.30289 A22 2.01292 0.00001 0.00000 -0.00062 -0.00160 2.01132 A23 0.79626 0.00002 0.00000 -0.02228 -0.02190 0.77436 A24 2.11643 -0.00006 0.00000 -0.01435 -0.01408 2.10235 A25 2.09281 0.00005 0.00000 0.01471 0.01432 2.10712 A26 2.21248 -0.00003 0.00000 -0.01648 -0.01743 2.19505 A27 2.00291 0.00002 0.00000 0.00975 0.00960 2.01251 A28 2.01433 0.00001 0.00000 0.00085 0.00014 2.01446 A29 1.26759 0.00002 0.00000 0.03716 0.03693 1.30452 A30 1.47768 0.00004 0.00000 0.00083 0.00087 1.47856 A31 1.54217 -0.00003 0.00000 -0.03926 -0.03845 1.50372 A32 0.79633 0.00002 0.00000 -0.02146 -0.02117 0.77516 A33 0.83605 0.00004 0.00000 -0.00059 -0.00058 0.83547 A34 0.87101 0.00002 0.00000 -0.01003 -0.00984 0.86116 A35 2.09277 0.00004 0.00000 0.03823 0.03695 2.12972 A36 1.57207 0.00003 0.00000 0.00605 0.00599 1.57805 A37 1.91932 0.00006 0.00000 -0.00674 -0.00721 1.91211 A38 0.76377 0.00000 0.00000 -0.00337 -0.00330 0.76047 A39 1.38140 -0.00005 0.00000 0.00446 0.00524 1.38664 A40 1.32781 0.00001 0.00000 0.03482 0.03524 1.36304 A41 2.34822 0.00005 0.00000 -0.00569 -0.00644 2.34178 A42 1.27995 0.00004 0.00000 0.06785 0.06798 1.34793 A43 2.05841 -0.00001 0.00000 0.01793 0.01701 2.07542 A44 1.72536 0.00001 0.00000 -0.02212 -0.02234 1.70302 A45 2.01260 -0.00002 0.00000 -0.01945 -0.01999 1.99260 A46 2.09183 0.00004 0.00000 0.02298 0.02227 2.11410 A47 2.09630 -0.00003 0.00000 -0.02322 -0.02301 2.07328 A48 0.87138 0.00003 0.00000 -0.00981 -0.00970 0.86168 A49 0.83648 0.00004 0.00000 0.00013 0.00009 0.83658 A50 1.57456 0.00002 0.00000 0.00133 0.00119 1.57575 A51 2.09195 0.00004 0.00000 0.04359 0.04264 2.13458 A52 1.91873 0.00005 0.00000 -0.00781 -0.00822 1.91052 A53 0.76373 0.00001 0.00000 -0.00141 -0.00140 0.76233 A54 1.72111 0.00001 0.00000 -0.01877 -0.01902 1.70209 A55 2.06174 -0.00001 0.00000 0.01782 0.01712 2.07886 A56 1.28148 0.00004 0.00000 0.06998 0.06997 1.35145 A57 2.34808 0.00005 0.00000 -0.00600 -0.00653 2.34155 A58 1.33293 0.00001 0.00000 0.03104 0.03139 1.36432 A59 1.37653 -0.00004 0.00000 0.01416 0.01479 1.39132 A60 2.09612 -0.00003 0.00000 -0.02441 -0.02433 2.07179 A61 2.09203 0.00004 0.00000 0.02165 0.02082 2.11285 A62 2.01257 -0.00003 0.00000 -0.01941 -0.02003 1.99254 D1 -0.00042 0.00000 0.00000 -0.00129 -0.00131 -0.00174 D2 2.96330 0.00000 0.00000 0.03950 0.03892 3.00222 D3 2.23677 0.00002 0.00000 0.01982 0.01921 2.25598 D4 1.88412 0.00000 0.00000 0.01665 0.01616 1.90028 D5 -2.96464 0.00000 0.00000 -0.04090 -0.04041 -3.00505 D6 -0.00092 0.00000 0.00000 -0.00011 -0.00018 -0.00110 D7 -0.72745 0.00002 0.00000 -0.01979 -0.01989 -0.74734 D8 -1.08010 0.00000 0.00000 -0.02296 -0.02294 -1.10304 D9 -2.23906 -0.00002 0.00000 -0.01843 -0.01783 -2.25689 D10 0.72466 -0.00001 0.00000 0.02236 0.02240 0.74706 D11 -0.00187 0.00000 0.00000 0.00268 0.00269 0.00083 D12 -0.35452 -0.00002 0.00000 -0.00049 -0.00036 -0.35487 D13 -1.88828 0.00000 0.00000 -0.01312 -0.01269 -1.90097 D14 1.07544 0.00001 0.00000 0.02766 0.02754 1.10298 D15 0.34891 0.00002 0.00000 0.00798 0.00783 0.35674 D16 -0.00374 0.00000 0.00000 0.00482 0.00478 0.00104 D17 -0.01415 0.00000 0.00000 -0.03837 -0.03905 -0.05320 D18 2.71090 0.00004 0.00000 -0.00140 -0.00199 2.70890 D19 -1.98901 0.00002 0.00000 0.03016 0.02857 -1.96044 D20 2.94813 0.00000 0.00000 -0.00287 -0.00318 2.94495 D21 -0.61001 0.00003 0.00000 0.03410 0.03388 -0.57613 D22 0.97327 0.00001 0.00000 0.06566 0.06444 1.03771 D23 1.30766 0.00007 0.00000 0.03791 0.03868 1.34634 D24 2.34127 0.00005 0.00000 0.03891 0.03962 2.38089 D25 1.93023 -0.00006 0.00000 -0.04160 -0.04249 1.88774 D26 -2.16958 0.00003 0.00000 0.00627 0.00644 -2.16314 D27 -2.80228 0.00004 0.00000 0.02640 0.02695 -2.77533 D28 -1.76867 0.00001 0.00000 0.02739 0.02789 -1.74078 D29 -2.17971 -0.00009 0.00000 -0.05312 -0.05422 -2.23393 D30 0.00367 0.00000 0.00000 -0.00525 -0.00529 -0.00162 D31 0.60944 -0.00004 0.00000 -0.03041 -0.03030 0.57914 D32 -2.94882 0.00001 0.00000 0.00020 0.00046 -2.94836 D33 -0.97894 -0.00001 0.00000 -0.06112 -0.06009 -1.03902 D34 -2.71196 -0.00004 0.00000 0.00635 0.00679 -2.70517 D35 0.01296 0.00000 0.00000 0.03696 0.03756 0.05051 D36 1.98284 -0.00001 0.00000 -0.02436 -0.02299 1.95985 D37 1.76821 -0.00001 0.00000 -0.02952 -0.02998 1.73823 D38 2.80138 -0.00003 0.00000 -0.02619 -0.02672 2.77466 D39 0.00367 0.00000 0.00000 -0.00525 -0.00529 -0.00162 D40 2.18871 0.00009 0.00000 0.04002 0.04094 2.22965 D41 -2.34218 -0.00004 0.00000 -0.03670 -0.03728 -2.37947 D42 -1.30902 -0.00007 0.00000 -0.03337 -0.03402 -1.34304 D43 2.17646 -0.00004 0.00000 -0.01243 -0.01260 2.16386 D44 -1.92168 0.00005 0.00000 0.03285 0.03364 -1.88805 D45 1.93620 0.00003 0.00000 0.03936 0.04028 1.97648 D46 -1.94312 -0.00002 0.00000 -0.03301 -0.03374 -1.97686 D47 -0.00189 0.00000 0.00000 0.00268 0.00273 0.00084 D48 -0.40838 -0.00003 0.00000 -0.00216 -0.00216 -0.41054 D49 -0.86437 -0.00003 0.00000 0.01007 0.01016 -0.85421 D50 -0.36062 -0.00006 0.00000 -0.01708 -0.01720 -0.37781 D51 1.39955 -0.00005 0.00000 0.00089 0.00088 1.40043 D52 -2.18686 -0.00009 0.00000 -0.06047 -0.06054 -2.24740 D53 0.40119 0.00004 0.00000 0.01185 0.01191 0.41310 D54 -0.00531 0.00000 0.00000 0.00701 0.00702 0.00171 D55 -0.46130 0.00001 0.00000 0.01925 0.01934 -0.44196 D56 0.04246 -0.00003 0.00000 -0.00790 -0.00801 0.03444 D57 1.80263 -0.00001 0.00000 0.01007 0.01006 1.81269 D58 -1.78378 -0.00005 0.00000 -0.05129 -0.05136 -1.83514 D59 0.34812 0.00007 0.00000 0.03355 0.03374 0.38186 D60 -0.05837 0.00004 0.00000 0.02871 0.02885 -0.02953 D61 -0.51436 0.00005 0.00000 0.04094 0.04117 -0.47320 D62 -0.01061 0.00001 0.00000 0.01379 0.01381 0.00320 D63 1.74956 0.00003 0.00000 0.03176 0.03189 1.78145 D64 -1.83685 -0.00001 0.00000 -0.02959 -0.02953 -1.86638 D65 0.85918 0.00003 0.00000 -0.00341 -0.00350 0.85568 D66 0.45268 0.00000 0.00000 -0.00825 -0.00839 0.44429 D67 -0.00331 0.00000 0.00000 0.00399 0.00393 0.00062 D68 0.50045 -0.00004 0.00000 -0.02316 -0.02343 0.47702 D69 2.26061 -0.00002 0.00000 -0.00519 -0.00535 2.25526 D70 -1.32580 -0.00006 0.00000 -0.06655 -0.06677 -1.39256 D71 2.18225 0.00009 0.00000 0.06297 0.06308 2.24533 D72 1.77575 0.00005 0.00000 0.05813 0.05819 1.83394 D73 1.31976 0.00006 0.00000 0.07036 0.07051 1.39027 D74 1.82352 0.00002 0.00000 0.04322 0.04315 1.86667 D75 -2.69950 0.00004 0.00000 0.06119 0.06123 -2.63827 D76 -0.00272 0.00000 0.00000 -0.00017 -0.00019 -0.00291 D77 -1.40414 0.00005 0.00000 0.00791 0.00795 -1.39618 D78 -1.81063 0.00002 0.00000 0.00307 0.00306 -1.80757 D79 -2.26662 0.00002 0.00000 0.01530 0.01538 -2.25124 D80 -1.76287 -0.00002 0.00000 -0.01184 -0.01197 -1.77484 D81 -0.00270 0.00000 0.00000 0.00612 0.00610 0.00340 D82 2.69408 -0.00004 0.00000 -0.05523 -0.05532 2.63876 Item Value Threshold Converged? Maximum Force 0.000945 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.088450 0.001800 NO RMS Displacement 0.021482 0.001200 NO Predicted change in Energy=-1.678351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257127 -0.719879 -0.312631 2 1 0 1.849099 -1.236114 -1.086390 3 6 0 1.264645 0.701953 -0.314095 4 1 0 1.863154 1.210933 -1.087580 5 6 0 0.404179 -1.415054 0.524147 6 1 0 0.258222 -2.495350 0.405021 7 1 0 0.138159 -1.010129 1.512929 8 6 0 0.417950 1.407453 0.520536 9 1 0 0.149533 1.007557 1.510727 10 1 0 0.286371 2.489464 0.400566 11 6 0 -1.470888 -0.683271 -0.232425 12 1 0 -2.040596 -1.249492 0.520929 13 1 0 -1.335125 -1.214633 -1.189041 14 6 0 -1.462313 0.705237 -0.231639 15 1 0 -1.323146 1.234530 -1.188883 16 1 0 -2.027680 1.276497 0.521355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102557 0.000000 3 C 1.421852 2.166593 0.000000 4 H 2.166991 2.447088 1.102521 0.000000 5 C 1.382384 2.171093 2.434085 3.409117 0.000000 6 H 2.159892 2.518109 3.428230 4.305833 1.096602 7 H 2.160787 3.120071 2.745580 3.830322 1.101099 8 C 2.433912 3.408643 1.382474 2.171007 2.822543 9 H 2.745074 3.829830 2.160288 3.119144 2.628160 10 H 3.427958 4.305007 2.159388 2.517034 3.908248 11 C 2.729438 3.472349 3.067353 3.928757 2.150298 12 H 3.442425 4.208727 3.928107 4.886743 2.450377 13 H 2.780763 3.185951 3.346286 4.015302 2.449563 14 C 3.071297 3.932543 2.728207 3.470893 2.924147 15 H 3.353407 4.022154 2.783084 3.187997 3.597001 16 H 3.933320 4.891572 3.444922 4.210886 3.627450 6 7 8 9 10 6 H 0.000000 7 H 1.856814 0.000000 8 C 3.907778 2.628275 0.000000 9 H 3.674882 2.017718 1.101110 0.000000 10 H 4.984895 3.675114 1.096564 1.856672 0.000000 11 C 2.584529 2.396274 2.916468 2.919458 3.681695 12 H 2.617282 2.405896 3.619918 3.297065 4.405571 13 H 2.592302 3.084320 3.587654 3.798826 4.344701 14 C 3.689084 2.923612 2.143424 2.392756 2.577022 15 H 4.353535 3.804431 2.446105 3.083536 2.586842 16 H 4.411997 3.301930 2.449134 2.406542 2.615475 11 12 13 14 15 11 C 0.000000 12 H 1.101234 0.000000 13 H 1.102675 1.850109 0.000000 14 C 1.388534 2.172956 2.149115 0.000000 15 H 2.148162 3.099768 2.449192 1.102650 0.000000 16 H 2.172301 2.526023 3.100132 1.101352 1.850147 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271451 0.687238 -0.303962 2 1 0 -1.882817 1.187087 -1.073388 3 6 0 -1.242878 -0.734327 -0.303470 4 1 0 -1.834745 -1.259528 -1.071201 5 6 0 -0.429433 1.405127 0.524667 6 1 0 -0.311958 2.488594 0.402876 7 1 0 -0.144925 1.008611 1.511708 8 6 0 -0.371565 -1.416823 0.524929 9 1 0 -0.105083 -1.008714 1.512288 10 1 0 -0.213567 -2.495329 0.405294 11 6 0 1.457190 0.719998 -0.246716 12 1 0 2.018644 1.301659 0.501051 13 1 0 1.299952 1.246265 -1.202861 14 6 0 1.483881 -0.668277 -0.244010 15 1 0 1.350164 -1.202410 -1.199341 16 1 0 2.069873 -1.223842 0.504949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3488553 3.7800418 2.4281086 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 141.7186631318 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) = 0.113159787417 A.U. after 12 cycles Convg = 0.8698D-08 -V/T = 1.0053 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 -0.002303203 0.016857957 0.004856457 2 1 -0.002913149 -0.000122113 0.000940794 3 6 -0.002295452 -0.016948621 0.004823216 4 1 -0.002936019 0.000102926 0.000888623 5 6 0.005104433 0.004173939 -0.005750834 6 1 0.000767919 -0.000794942 -0.000009863 7 1 -0.001958500 -0.001189868 -0.000795308 8 6 0.005249513 -0.003940850 -0.005432059 9 1 -0.001983787 0.001199354 -0.000703455 10 1 0.000737021 0.000898972 -0.000003469 11 6 -0.005699063 0.011302405 -0.003428722 12 1 0.004131368 0.001856343 0.001654463 13 1 0.002967382 -0.000129017 0.002491086 14 6 -0.006063551 -0.011641901 -0.003624854 15 1 0.002997071 0.000222134 0.002418867 16 1 0.004198017 -0.001846717 0.001675059 ------------------------------------------------------------------- Cartesian Forces: Max 0.016948621 RMS 0.005094046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018576277 RMS 0.001988418 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04601 0.01200 0.01286 0.02154 0.02568 Eigenvalues --- 0.02706 0.02843 0.03068 0.03685 0.04010 Eigenvalues --- 0.04671 0.04859 0.05418 0.05531 0.05810 Eigenvalues --- 0.05847 0.06067 0.06488 0.07720 0.08444 Eigenvalues --- 0.09012 0.10418 0.10773 0.12552 0.12706 Eigenvalues --- 0.12948 0.13243 0.15842 0.25145 0.25303 Eigenvalues --- 0.27369 0.28128 0.28259 0.28498 0.29051 Eigenvalues --- 0.29206 0.33431 0.33455 0.38431 0.38646 Eigenvalues --- 0.40681 0.54270 Eigenvectors required to have negative eigenvalues: R12 R19 R15 R23 R13 1 0.34330 0.34126 0.23864 0.23718 0.18564 R21 D21 D31 D82 D75 1 0.18289 0.17853 -0.17731 0.15372 -0.15144 RFO step: Lambda0=3.790394110D-04 Lambda=-2.96696324D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01711756 RMS(Int)= 0.00046711 Iteration 2 RMS(Cart)= 0.00034999 RMS(Int)= 0.00029111 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00029111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08353 -0.00217 0.00000 -0.00198 -0.00198 2.08155 R2 2.68691 -0.01858 0.00000 -0.04550 -0.04574 2.64117 R3 2.61233 -0.00568 0.00000 -0.00141 -0.00129 2.61104 R4 5.15789 -0.00130 0.00000 -0.02514 -0.02520 5.13269 R5 5.25488 -0.00045 0.00000 -0.00975 -0.00965 5.24523 R6 2.08346 -0.00217 0.00000 -0.00194 -0.00194 2.08152 R7 2.61250 -0.00548 0.00000 -0.00139 -0.00135 2.61115 R8 5.15556 -0.00125 0.00000 -0.02583 -0.02582 5.12975 R9 5.25927 -0.00043 0.00000 -0.01744 -0.01736 5.24190 R10 2.07228 0.00063 0.00000 0.00387 0.00423 2.07651 R11 2.08078 -0.00020 0.00000 -0.00067 -0.00061 2.08017 R12 4.06347 0.00049 0.00000 -0.05105 -0.05121 4.01227 R13 4.63054 -0.00016 0.00000 -0.09381 -0.09392 4.53663 R14 4.62900 -0.00081 0.00000 -0.07072 -0.07069 4.55832 R15 4.88405 0.00018 0.00000 -0.01517 -0.01534 4.86871 R16 4.52830 -0.00061 0.00000 -0.04401 -0.04400 4.48430 R17 2.08080 -0.00017 0.00000 -0.00057 -0.00057 2.08022 R18 2.07221 0.00067 0.00000 0.00396 0.00427 2.07647 R19 4.05048 0.00060 0.00000 -0.04260 -0.04266 4.00783 R20 4.62247 -0.00074 0.00000 -0.06333 -0.06329 4.55918 R21 4.62819 -0.00019 0.00000 -0.09531 -0.09547 4.53272 R22 4.52165 -0.00054 0.00000 -0.03859 -0.03852 4.48313 R23 4.86987 0.00029 0.00000 -0.00550 -0.00564 4.86423 R24 2.08103 -0.00198 0.00000 -0.00189 -0.00176 2.07927 R25 2.08375 -0.00127 0.00000 -0.00515 -0.00520 2.07856 R26 2.62395 -0.01338 0.00000 -0.01045 -0.01021 2.61374 R27 2.08371 -0.00118 0.00000 -0.00507 -0.00515 2.07856 R28 2.08125 -0.00196 0.00000 -0.00202 -0.00188 2.07938 A1 2.05403 0.00021 0.00000 0.01164 0.01171 2.06574 A2 2.11838 -0.00090 0.00000 -0.02644 -0.02640 2.09197 A3 2.16945 -0.00087 0.00000 -0.01691 -0.01731 2.15214 A4 1.76810 -0.00069 0.00000 -0.01742 -0.01779 1.75031 A5 2.10222 0.00067 0.00000 0.01127 0.01081 2.11303 A6 1.56270 0.00052 0.00000 0.00482 0.00490 1.56760 A7 1.75435 0.00060 0.00000 0.01232 0.01238 1.76673 A8 2.05470 0.00021 0.00000 0.01115 0.01120 2.06590 A9 2.10186 0.00067 0.00000 0.01128 0.01084 2.11270 A10 1.56668 0.00049 0.00000 0.00192 0.00196 1.56865 A11 1.75867 0.00060 0.00000 0.00746 0.00751 1.76617 A12 2.11815 -0.00090 0.00000 -0.02605 -0.02604 2.09211 A13 2.16912 -0.00086 0.00000 -0.01765 -0.01796 2.15116 A14 1.76797 -0.00070 0.00000 -0.01847 -0.01876 1.74921 A15 2.10804 0.00031 0.00000 -0.01218 -0.01251 2.09553 A16 2.10331 0.00113 0.00000 0.01128 0.01143 2.11474 A17 2.19054 0.00042 0.00000 0.01863 0.01794 2.20848 A18 2.01271 -0.00148 0.00000 -0.00895 -0.00912 2.00359 A19 1.50437 0.00011 0.00000 0.03231 0.03285 1.53722 A20 1.48080 -0.00036 0.00000 -0.00418 -0.00413 1.47666 A21 1.30289 -0.00108 0.00000 -0.02990 -0.03001 1.27289 A22 2.01132 -0.00088 0.00000 0.00334 0.00271 2.01403 A23 0.77436 -0.00051 0.00000 0.01729 0.01752 0.79188 A24 2.10235 0.00110 0.00000 0.01180 0.01195 2.11429 A25 2.10712 0.00035 0.00000 -0.01125 -0.01152 2.09560 A26 2.19505 0.00035 0.00000 0.01515 0.01460 2.20964 A27 2.01251 -0.00146 0.00000 -0.00908 -0.00919 2.00332 A28 2.01446 -0.00089 0.00000 0.00194 0.00147 2.01593 A29 1.30452 -0.00110 0.00000 -0.02830 -0.02845 1.27607 A30 1.47856 -0.00039 0.00000 -0.00015 -0.00011 1.47844 A31 1.50372 0.00010 0.00000 0.03040 0.03087 1.53459 A32 0.77516 -0.00050 0.00000 0.01681 0.01700 0.79215 A33 0.83547 -0.00081 0.00000 0.00109 0.00109 0.83656 A34 0.86116 -0.00071 0.00000 0.00859 0.00873 0.86989 A35 2.12972 -0.00102 0.00000 -0.02574 -0.02653 2.10319 A36 1.57805 -0.00051 0.00000 -0.00514 -0.00518 1.57287 A37 1.91211 -0.00110 0.00000 0.00556 0.00528 1.91739 A38 0.76047 -0.00027 0.00000 0.00279 0.00283 0.76330 A39 1.38664 0.00030 0.00000 -0.00347 -0.00301 1.38363 A40 1.36304 -0.00054 0.00000 -0.02757 -0.02731 1.33573 A41 2.34178 -0.00095 0.00000 0.00555 0.00509 2.34687 A42 1.34793 -0.00068 0.00000 -0.05223 -0.05215 1.29578 A43 2.07542 -0.00050 0.00000 -0.01187 -0.01246 2.06297 A44 1.70302 -0.00025 0.00000 0.01746 0.01733 1.72035 A45 1.99260 0.00017 0.00000 0.01581 0.01548 2.00808 A46 2.11410 -0.00008 0.00000 -0.01740 -0.01776 2.09634 A47 2.07328 0.00053 0.00000 0.01784 0.01796 2.09124 A48 0.86168 -0.00068 0.00000 0.00850 0.00858 0.87026 A49 0.83658 -0.00077 0.00000 0.00068 0.00066 0.83724 A50 1.57575 -0.00050 0.00000 -0.00159 -0.00168 1.57407 A51 2.13458 -0.00106 0.00000 -0.03019 -0.03078 2.10380 A52 1.91052 -0.00105 0.00000 0.00637 0.00612 1.91664 A53 0.76233 -0.00027 0.00000 0.00145 0.00145 0.76379 A54 1.70209 -0.00019 0.00000 0.01527 0.01511 1.71720 A55 2.07886 -0.00054 0.00000 -0.01207 -0.01253 2.06633 A56 1.35145 -0.00074 0.00000 -0.05368 -0.05367 1.29778 A57 2.34155 -0.00090 0.00000 0.00561 0.00526 2.34681 A58 1.36432 -0.00060 0.00000 -0.02473 -0.02451 1.33981 A59 1.39132 0.00023 0.00000 -0.01031 -0.00992 1.38140 A60 2.07179 0.00056 0.00000 0.01885 0.01891 2.09070 A61 2.11285 -0.00002 0.00000 -0.01623 -0.01667 2.09618 A62 1.99254 0.00012 0.00000 0.01583 0.01547 2.00801 D1 -0.00174 0.00002 0.00000 0.00112 0.00111 -0.00062 D2 3.00222 -0.00020 0.00000 -0.03021 -0.03056 2.97165 D3 2.25598 -0.00061 0.00000 -0.01414 -0.01452 2.24146 D4 1.90028 -0.00037 0.00000 -0.01201 -0.01232 1.88796 D5 -3.00505 0.00022 0.00000 0.03163 0.03193 -2.97312 D6 -0.00110 0.00001 0.00000 0.00029 0.00026 -0.00085 D7 -0.74734 -0.00040 0.00000 0.01637 0.01630 -0.73104 D8 -1.10304 -0.00016 0.00000 0.01849 0.01849 -1.08454 D9 -2.25689 0.00063 0.00000 0.01339 0.01377 -2.24311 D10 0.74706 0.00041 0.00000 -0.01794 -0.01790 0.72916 D11 0.00083 0.00000 0.00000 -0.00187 -0.00186 -0.00103 D12 -0.35487 0.00024 0.00000 0.00026 0.00034 -0.35454 D13 -1.90097 0.00039 0.00000 0.00988 0.01016 -1.89081 D14 1.10298 0.00017 0.00000 -0.02146 -0.02152 1.08146 D15 0.35674 -0.00024 0.00000 -0.00538 -0.00547 0.35127 D16 0.00104 0.00000 0.00000 -0.00326 -0.00328 -0.00223 D17 -0.05320 0.00076 0.00000 0.03288 0.03240 -0.02080 D18 2.70890 0.00033 0.00000 0.00062 0.00021 2.70911 D19 -1.96044 -0.00007 0.00000 -0.02063 -0.02164 -1.98208 D20 2.94495 0.00064 0.00000 0.00443 0.00424 2.94918 D21 -0.57613 0.00021 0.00000 -0.02783 -0.02795 -0.60408 D22 1.03771 -0.00019 0.00000 -0.04908 -0.04980 0.98791 D23 1.34634 -0.00091 0.00000 -0.03295 -0.03242 1.31392 D24 2.38089 -0.00054 0.00000 -0.03413 -0.03365 2.34724 D25 1.88774 0.00068 0.00000 0.03143 0.03090 1.91864 D26 -2.16314 -0.00033 0.00000 -0.00771 -0.00759 -2.17072 D27 -2.77533 -0.00060 0.00000 -0.02157 -0.02119 -2.79652 D28 -1.74078 -0.00023 0.00000 -0.02275 -0.02242 -1.76319 D29 -2.23393 0.00099 0.00000 0.04281 0.04214 -2.19179 D30 -0.00162 -0.00002 0.00000 0.00367 0.00365 0.00203 D31 0.57914 -0.00024 0.00000 0.02538 0.02545 0.60459 D32 -2.94836 -0.00058 0.00000 -0.00238 -0.00222 -2.95058 D33 -1.03902 0.00022 0.00000 0.04618 0.04680 -0.99222 D34 -2.70517 -0.00037 0.00000 -0.00400 -0.00367 -2.70884 D35 0.05051 -0.00070 0.00000 -0.03176 -0.03133 0.01918 D36 1.95985 0.00010 0.00000 0.01680 0.01768 1.97754 D37 1.73823 0.00026 0.00000 0.02409 0.02379 1.76202 D38 2.77466 0.00059 0.00000 0.02124 0.02088 2.79554 D39 -0.00162 -0.00002 0.00000 0.00367 0.00365 0.00203 D40 2.22965 -0.00097 0.00000 -0.03346 -0.03287 2.19679 D41 -2.37947 0.00054 0.00000 0.03204 0.03164 -2.34783 D42 -1.34304 0.00087 0.00000 0.02919 0.02873 -1.31431 D43 2.16386 0.00026 0.00000 0.01162 0.01150 2.17536 D44 -1.88805 -0.00069 0.00000 -0.02551 -0.02502 -1.91307 D45 1.97648 -0.00042 0.00000 -0.03178 -0.03119 1.94529 D46 -1.97686 0.00050 0.00000 0.02717 0.02670 -1.95016 D47 0.00084 0.00000 0.00000 -0.00192 -0.00189 -0.00104 D48 -0.41054 0.00113 0.00000 0.00184 0.00183 -0.40871 D49 -0.85421 0.00076 0.00000 -0.00862 -0.00857 -0.86278 D50 -0.37781 0.00126 0.00000 0.01394 0.01386 -0.36395 D51 1.40043 0.00025 0.00000 -0.00020 -0.00021 1.40022 D52 -2.24740 0.00174 0.00000 0.04551 0.04544 -2.20195 D53 0.41310 -0.00115 0.00000 -0.00867 -0.00862 0.40448 D54 0.00171 -0.00002 0.00000 -0.00490 -0.00490 -0.00318 D55 -0.44196 -0.00039 0.00000 -0.01536 -0.01530 -0.45725 D56 0.03444 0.00011 0.00000 0.00720 0.00713 0.04157 D57 1.81269 -0.00090 0.00000 -0.00695 -0.00694 1.80575 D58 -1.83514 0.00059 0.00000 0.03877 0.03871 -1.79643 D59 0.38186 -0.00127 0.00000 -0.02560 -0.02548 0.35639 D60 -0.02953 -0.00014 0.00000 -0.02184 -0.02175 -0.05128 D61 -0.47320 -0.00051 0.00000 -0.03230 -0.03215 -0.50535 D62 0.00320 -0.00001 0.00000 -0.00974 -0.00973 -0.00652 D63 1.78145 -0.00102 0.00000 -0.02388 -0.02380 1.75765 D64 -1.86638 0.00047 0.00000 0.02183 0.02186 -1.84452 D65 0.85568 -0.00078 0.00000 0.00407 0.00401 0.85969 D66 0.44429 0.00034 0.00000 0.00783 0.00774 0.45203 D67 0.00062 -0.00002 0.00000 -0.00263 -0.00266 -0.00204 D68 0.47702 0.00048 0.00000 0.01993 0.01976 0.49678 D69 2.25526 -0.00054 0.00000 0.00578 0.00569 2.26096 D70 -1.39256 0.00095 0.00000 0.05150 0.05135 -1.34122 D71 2.24533 -0.00173 0.00000 -0.04710 -0.04701 2.19832 D72 1.83394 -0.00060 0.00000 -0.04334 -0.04329 1.79066 D73 1.39027 -0.00097 0.00000 -0.05380 -0.05369 1.33659 D74 1.86667 -0.00047 0.00000 -0.03124 -0.03126 1.83541 D75 -2.63827 -0.00148 0.00000 -0.04538 -0.04533 -2.68360 D76 -0.00291 0.00001 0.00000 0.00033 0.00032 -0.00259 D77 -1.39618 -0.00026 0.00000 -0.00576 -0.00573 -1.40192 D78 -1.80757 0.00086 0.00000 -0.00200 -0.00201 -1.80958 D79 -2.25124 0.00050 0.00000 -0.01246 -0.01241 -2.26365 D80 -1.77484 0.00100 0.00000 0.01010 0.01002 -1.76482 D81 0.00340 -0.00002 0.00000 -0.00404 -0.00405 -0.00065 D82 2.63876 0.00147 0.00000 0.04167 0.04160 2.68036 Item Value Threshold Converged? Maximum Force 0.018576 0.000450 NO RMS Force 0.001988 0.000300 NO Maximum Displacement 0.069505 0.001800 NO RMS Displacement 0.017069 0.001200 NO Predicted change in Energy=-1.440466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253663 -0.706609 -0.301699 2 1 0 1.835110 -1.233153 -1.075002 3 6 0 1.261835 0.691013 -0.301581 4 1 0 1.849825 1.210990 -1.074354 5 6 0 0.387128 -1.414649 0.508794 6 1 0 0.263658 -2.497575 0.369226 7 1 0 0.108657 -1.043062 1.506835 8 6 0 0.402745 1.408645 0.508497 9 1 0 0.119833 1.039701 1.506303 10 1 0 0.292741 2.493164 0.370183 11 6 0 -1.461521 -0.682059 -0.235377 12 1 0 -2.006005 -1.228762 0.549046 13 1 0 -1.326961 -1.231821 -1.178505 14 6 0 -1.451950 0.701039 -0.238103 15 1 0 -1.309166 1.244639 -1.183592 16 1 0 -1.990900 1.258200 0.542855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101511 0.000000 3 C 1.397646 2.151567 0.000000 4 H 2.151648 2.444188 1.101493 0.000000 5 C 1.381703 2.153602 2.419841 3.397031 0.000000 6 H 2.153557 2.480729 3.407848 4.284075 1.098841 7 H 2.166803 3.111697 2.758116 3.843820 1.100777 8 C 2.419666 3.396799 1.381759 2.153724 2.823337 9 H 2.757543 3.843329 2.166609 3.111591 2.662763 10 H 3.407835 4.284029 2.153638 2.480961 3.911409 11 C 2.716105 3.446223 3.050636 3.905448 2.123200 12 H 3.409083 4.170338 3.884312 4.843061 2.400679 13 H 2.775654 3.163765 3.341879 4.008757 2.412158 14 C 3.050551 3.904647 2.714546 3.443992 2.901068 15 H 3.339640 4.004713 2.773895 3.161058 3.579580 16 H 3.885992 4.843826 3.408087 4.167584 3.577750 6 7 8 9 10 6 H 0.000000 7 H 1.853048 0.000000 8 C 3.911176 2.663463 0.000000 9 H 3.718326 2.082793 1.100806 0.000000 10 H 4.990823 3.718972 1.098823 1.852895 0.000000 11 C 2.576409 2.372990 2.898254 2.915233 3.677795 12 H 2.606452 2.328871 3.572063 3.252915 4.378237 13 H 2.554931 3.050849 3.579095 3.802791 4.347112 14 C 3.680121 2.919279 2.120851 2.372371 2.574038 15 H 4.346169 3.805548 2.412613 3.052797 2.557173 16 H 4.383950 3.260859 2.398614 2.330487 2.601916 11 12 13 14 15 11 C 0.000000 12 H 1.100303 0.000000 13 H 1.099926 1.856218 0.000000 14 C 1.383134 2.156551 2.153120 0.000000 15 H 2.152786 3.099247 2.476529 1.099926 0.000000 16 H 2.156499 2.487015 3.099048 1.100359 1.856223 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260938 0.691119 -0.289346 2 1 0 -1.856259 1.210049 -1.057221 3 6 0 -1.252142 -0.706499 -0.288372 4 1 0 -1.841295 -1.234092 -1.055074 5 6 0 -0.395188 1.410166 0.512246 6 1 0 -0.286242 2.494416 0.370878 7 1 0 -0.102493 1.042657 1.507724 8 6 0 -0.376533 -1.413109 0.513668 9 1 0 -0.088390 -1.040088 1.508456 10 1 0 -0.254729 -2.496306 0.374887 11 6 0 1.454862 0.699559 -0.249550 12 1 0 2.000304 1.253357 0.529210 13 1 0 1.304433 1.247013 -1.191623 14 6 0 1.462055 -0.683555 -0.251416 15 1 0 1.316654 -1.229483 -1.195162 16 1 0 2.015330 -1.233609 0.524546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3837879 3.8440382 2.4515108 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 142.1567748706 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) = 0.111693470070 A.U. after 12 cycles Convg = 0.7033D-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 0.000262588 0.000318478 0.000253607 2 1 -0.000254433 -0.000258605 -0.000196331 3 6 0.000277791 -0.000370292 0.000231470 4 1 -0.000255965 0.000259886 -0.000197465 5 6 -0.000878674 -0.000359296 -0.000458038 6 1 0.000135815 0.000002908 0.000065649 7 1 -0.000275134 -0.000118151 -0.000099127 8 6 -0.000814616 0.000442640 -0.000390265 9 1 -0.000288176 0.000122094 -0.000078285 10 1 0.000140579 0.000027554 0.000038058 11 6 -0.000268263 -0.000053753 -0.000208330 12 1 0.000623038 0.000171894 0.000330737 13 1 0.000648676 -0.000117873 0.000285922 14 6 -0.000339827 -0.000038351 -0.000192646 15 1 0.000656958 0.000150402 0.000276553 16 1 0.000629641 -0.000179535 0.000338489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878674 RMS 0.000341738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000283345 RMS 0.000096552 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04471 0.01204 0.01243 0.01810 0.02158 Eigenvalues --- 0.02684 0.02821 0.03055 0.03674 0.03969 Eigenvalues --- 0.04737 0.04852 0.05439 0.05531 0.05857 Eigenvalues --- 0.05865 0.06043 0.06450 0.07750 0.08439 Eigenvalues --- 0.09070 0.10506 0.10838 0.12540 0.12652 Eigenvalues --- 0.12911 0.13238 0.15796 0.25002 0.25162 Eigenvalues --- 0.27429 0.28037 0.28187 0.28574 0.28966 Eigenvalues --- 0.29341 0.33431 0.33448 0.38376 0.38731 Eigenvalues --- 0.40505 0.54484 Eigenvectors required to have negative eigenvalues: R12 R19 R15 R23 D21 1 0.33991 0.33813 0.23440 0.23328 0.18393 D31 R13 R21 D82 D75 1 -0.18317 0.18130 0.17885 0.15654 -0.15486 RFO step: Lambda0=7.075355148D-07 Lambda=-8.42151897D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00412359 RMS(Int)= 0.00002264 Iteration 2 RMS(Cart)= 0.00001576 RMS(Int)= 0.00001341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08155 0.00013 0.00000 0.00113 0.00113 2.08269 R2 2.64117 0.00028 0.00000 0.00150 0.00149 2.64266 R3 2.61104 0.00024 0.00000 0.00047 0.00047 2.61151 R4 5.13269 -0.00005 0.00000 -0.00393 -0.00393 5.12876 R5 5.24523 -0.00018 0.00000 -0.00854 -0.00853 5.23669 R6 2.08152 0.00012 0.00000 0.00114 0.00114 2.08266 R7 2.61115 0.00028 0.00000 0.00049 0.00049 2.61163 R8 5.12975 -0.00005 0.00000 -0.00387 -0.00387 5.12588 R9 5.24190 -0.00017 0.00000 -0.01045 -0.01045 5.23146 R10 2.07651 -0.00008 0.00000 0.00009 0.00011 2.07662 R11 2.08017 0.00000 0.00000 0.00004 0.00004 2.08021 R12 4.01227 -0.00010 0.00000 -0.00535 -0.00536 4.00691 R13 4.53663 -0.00028 0.00000 -0.02047 -0.02047 4.51615 R14 4.55832 -0.00028 0.00000 -0.01722 -0.01722 4.54110 R15 4.86871 0.00003 0.00000 0.00223 0.00222 4.87093 R16 4.48430 -0.00015 0.00000 -0.01181 -0.01181 4.47250 R17 2.08022 0.00001 0.00000 0.00007 0.00007 2.08029 R18 2.07647 -0.00007 0.00000 0.00014 0.00016 2.07663 R19 4.00783 -0.00008 0.00000 -0.00245 -0.00245 4.00538 R20 4.55918 -0.00027 0.00000 -0.01502 -0.01502 4.54416 R21 4.53272 -0.00028 0.00000 -0.02036 -0.02038 4.51235 R22 4.48313 -0.00014 0.00000 -0.01008 -0.01007 4.47306 R23 4.86423 0.00006 0.00000 0.00541 0.00539 4.86962 R24 2.07927 -0.00004 0.00000 0.00010 0.00011 2.07938 R25 2.07856 0.00004 0.00000 -0.00058 -0.00058 2.07798 R26 2.61374 0.00013 0.00000 -0.00045 -0.00045 2.61330 R27 2.07856 0.00006 0.00000 -0.00054 -0.00054 2.07801 R28 2.07938 -0.00003 0.00000 0.00007 0.00008 2.07946 A1 2.06574 0.00007 0.00000 0.00062 0.00061 2.06635 A2 2.09197 -0.00013 0.00000 -0.00424 -0.00424 2.08774 A3 2.15214 -0.00009 0.00000 -0.00455 -0.00456 2.14758 A4 1.75031 -0.00011 0.00000 -0.00514 -0.00515 1.74517 A5 2.11303 0.00004 0.00000 0.00256 0.00254 2.11557 A6 1.56760 -0.00001 0.00000 0.00026 0.00026 1.56786 A7 1.76673 0.00002 0.00000 0.00249 0.00249 1.76922 A8 2.06590 0.00007 0.00000 0.00053 0.00052 2.06642 A9 2.11270 0.00005 0.00000 0.00271 0.00270 2.11540 A10 1.56865 -0.00002 0.00000 -0.00064 -0.00064 1.56800 A11 1.76617 0.00002 0.00000 0.00112 0.00112 1.76729 A12 2.09211 -0.00014 0.00000 -0.00433 -0.00432 2.08779 A13 2.15116 -0.00009 0.00000 -0.00460 -0.00460 2.14655 A14 1.74921 -0.00011 0.00000 -0.00528 -0.00528 1.74393 A15 2.09553 0.00002 0.00000 -0.00144 -0.00145 2.09408 A16 2.11474 0.00003 0.00000 0.00251 0.00252 2.11726 A17 2.20848 -0.00004 0.00000 0.00197 0.00193 2.21041 A18 2.00359 -0.00005 0.00000 -0.00126 -0.00126 2.00234 A19 1.53722 0.00013 0.00000 0.00700 0.00702 1.54424 A20 1.47666 0.00005 0.00000 0.00001 0.00001 1.47667 A21 1.27289 -0.00011 0.00000 -0.00970 -0.00971 1.26318 A22 2.01403 0.00000 0.00000 -0.00297 -0.00299 2.01104 A23 0.79188 0.00007 0.00000 0.00433 0.00434 0.79622 A24 2.11429 0.00003 0.00000 0.00273 0.00273 2.11703 A25 2.09560 0.00002 0.00000 -0.00119 -0.00119 2.09441 A26 2.20964 -0.00006 0.00000 0.00086 0.00082 2.21047 A27 2.00332 -0.00004 0.00000 -0.00116 -0.00116 2.00216 A28 2.01593 -0.00001 0.00000 -0.00347 -0.00348 2.01245 A29 1.27607 -0.00011 0.00000 -0.00951 -0.00952 1.26655 A30 1.47844 0.00004 0.00000 0.00096 0.00097 1.47941 A31 1.53459 0.00013 0.00000 0.00663 0.00665 1.54124 A32 0.79215 0.00007 0.00000 0.00411 0.00412 0.79627 A33 0.83656 0.00004 0.00000 -0.00003 -0.00003 0.83654 A34 0.86989 0.00007 0.00000 0.00206 0.00206 0.87195 A35 2.10319 -0.00004 0.00000 -0.00866 -0.00868 2.09451 A36 1.57287 0.00001 0.00000 -0.00024 -0.00024 1.57263 A37 1.91739 0.00009 0.00000 0.00208 0.00207 1.91947 A38 0.76330 -0.00002 0.00000 0.00022 0.00021 0.76351 A39 1.38363 -0.00003 0.00000 -0.00357 -0.00354 1.38009 A40 1.33573 -0.00011 0.00000 -0.00855 -0.00853 1.32720 A41 2.34687 0.00005 0.00000 0.00128 0.00127 2.34814 A42 1.29578 -0.00016 0.00000 -0.01355 -0.01356 1.28222 A43 2.06297 -0.00011 0.00000 -0.00635 -0.00636 2.05661 A44 1.72035 0.00010 0.00000 0.00404 0.00404 1.72439 A45 2.00808 0.00005 0.00000 0.00365 0.00360 2.01168 A46 2.09634 -0.00007 0.00000 -0.00255 -0.00259 2.09375 A47 2.09124 0.00007 0.00000 0.00470 0.00469 2.09594 A48 0.87026 0.00008 0.00000 0.00201 0.00201 0.87226 A49 0.83724 0.00005 0.00000 -0.00020 -0.00020 0.83704 A50 1.57407 0.00001 0.00000 0.00062 0.00062 1.57469 A51 2.10380 -0.00004 0.00000 -0.00976 -0.00977 2.09403 A52 1.91664 0.00010 0.00000 0.00239 0.00238 1.91902 A53 0.76379 -0.00002 0.00000 -0.00020 -0.00020 0.76359 A54 1.71720 0.00011 0.00000 0.00367 0.00367 1.72087 A55 2.06633 -0.00012 0.00000 -0.00657 -0.00658 2.05975 A56 1.29778 -0.00017 0.00000 -0.01407 -0.01407 1.28371 A57 2.34681 0.00006 0.00000 0.00136 0.00135 2.34816 A58 1.33981 -0.00013 0.00000 -0.00808 -0.00806 1.33175 A59 1.38140 -0.00004 0.00000 -0.00528 -0.00526 1.37614 A60 2.09070 0.00008 0.00000 0.00495 0.00494 2.09563 A61 2.09618 -0.00006 0.00000 -0.00223 -0.00227 2.09391 A62 2.00801 0.00004 0.00000 0.00361 0.00356 2.01157 D1 -0.00062 0.00000 0.00000 0.00024 0.00024 -0.00038 D2 2.97165 -0.00013 0.00000 -0.00745 -0.00747 2.96418 D3 2.24146 -0.00009 0.00000 -0.00555 -0.00556 2.23589 D4 1.88796 -0.00009 0.00000 -0.00517 -0.00518 1.88277 D5 -2.97312 0.00014 0.00000 0.00781 0.00782 -2.96530 D6 -0.00085 0.00000 0.00000 0.00012 0.00011 -0.00073 D7 -0.73104 0.00005 0.00000 0.00202 0.00202 -0.72902 D8 -1.08454 0.00005 0.00000 0.00240 0.00240 -1.08214 D9 -2.24311 0.00009 0.00000 0.00533 0.00534 -2.23777 D10 0.72916 -0.00005 0.00000 -0.00237 -0.00237 0.72679 D11 -0.00103 0.00000 0.00000 -0.00047 -0.00047 -0.00150 D12 -0.35454 0.00000 0.00000 -0.00009 -0.00008 -0.35462 D13 -1.89081 0.00009 0.00000 0.00460 0.00461 -1.88620 D14 1.08146 -0.00004 0.00000 -0.00309 -0.00310 1.07836 D15 0.35127 0.00000 0.00000 -0.00119 -0.00120 0.35007 D16 -0.00223 0.00000 0.00000 -0.00081 -0.00082 -0.00305 D17 -0.02080 0.00013 0.00000 0.00815 0.00814 -0.01266 D18 2.70911 0.00010 0.00000 0.00733 0.00732 2.71644 D19 -1.98208 -0.00005 0.00000 -0.00306 -0.00309 -1.98517 D20 2.94918 0.00001 0.00000 0.00095 0.00094 2.95013 D21 -0.60408 -0.00002 0.00000 0.00012 0.00012 -0.60396 D22 0.98791 -0.00017 0.00000 -0.01026 -0.01029 0.97762 D23 1.31392 -0.00006 0.00000 -0.00243 -0.00241 1.31151 D24 2.34724 -0.00015 0.00000 -0.00324 -0.00323 2.34402 D25 1.91864 0.00004 0.00000 0.00898 0.00895 1.92760 D26 -2.17072 -0.00004 0.00000 0.00196 0.00196 -2.16876 D27 -2.79652 -0.00002 0.00000 -0.00347 -0.00346 -2.79998 D28 -1.76319 -0.00011 0.00000 -0.00428 -0.00427 -1.76747 D29 -2.19179 0.00009 0.00000 0.00793 0.00791 -2.18389 D30 0.00203 0.00000 0.00000 0.00091 0.00091 0.00294 D31 0.60459 0.00001 0.00000 -0.00091 -0.00091 0.60367 D32 -2.95058 0.00001 0.00000 -0.00012 -0.00012 -2.95070 D33 -0.99222 0.00018 0.00000 0.00974 0.00976 -0.98246 D34 -2.70884 -0.00011 0.00000 -0.00824 -0.00824 -2.71708 D35 0.01918 -0.00011 0.00000 -0.00745 -0.00744 0.01174 D36 1.97754 0.00006 0.00000 0.00241 0.00244 1.97997 D37 1.76202 0.00012 0.00000 0.00489 0.00489 1.76691 D38 2.79554 0.00002 0.00000 0.00361 0.00359 2.79914 D39 0.00203 0.00000 0.00000 0.00091 0.00091 0.00294 D40 2.19679 -0.00009 0.00000 -0.00557 -0.00555 2.19123 D41 -2.34783 0.00016 0.00000 0.00300 0.00300 -2.34483 D42 -1.31431 0.00006 0.00000 0.00172 0.00171 -1.31260 D43 2.17536 0.00003 0.00000 -0.00098 -0.00098 2.17439 D44 -1.91307 -0.00005 0.00000 -0.00746 -0.00744 -1.92051 D45 1.94529 -0.00012 0.00000 -0.00667 -0.00664 1.93865 D46 -1.95016 0.00014 0.00000 0.00583 0.00579 -1.94436 D47 -0.00104 0.00000 0.00000 -0.00047 -0.00047 -0.00152 D48 -0.40871 -0.00003 0.00000 0.00007 0.00007 -0.40864 D49 -0.86278 -0.00007 0.00000 -0.00219 -0.00218 -0.86496 D50 -0.36395 -0.00001 0.00000 0.00191 0.00190 -0.36205 D51 1.40022 -0.00008 0.00000 -0.00446 -0.00447 1.39575 D52 -2.20195 0.00007 0.00000 0.01205 0.01205 -2.18990 D53 0.40448 0.00003 0.00000 -0.00172 -0.00172 0.40277 D54 -0.00318 0.00000 0.00000 -0.00117 -0.00117 -0.00436 D55 -0.45725 -0.00004 0.00000 -0.00343 -0.00343 -0.46068 D56 0.04157 0.00002 0.00000 0.00066 0.00066 0.04223 D57 1.80575 -0.00005 0.00000 -0.00571 -0.00571 1.80003 D58 -1.79643 0.00009 0.00000 0.01081 0.01081 -1.78562 D59 0.35639 0.00002 0.00000 -0.00460 -0.00459 0.35179 D60 -0.05128 -0.00001 0.00000 -0.00405 -0.00405 -0.05533 D61 -0.50535 -0.00006 0.00000 -0.00631 -0.00630 -0.51165 D62 -0.00652 0.00001 0.00000 -0.00222 -0.00222 -0.00874 D63 1.75765 -0.00007 0.00000 -0.00859 -0.00859 1.74906 D64 -1.84452 0.00008 0.00000 0.00793 0.00793 -1.83659 D65 0.85969 0.00007 0.00000 0.00107 0.00107 0.86076 D66 0.45203 0.00003 0.00000 0.00161 0.00161 0.45364 D67 -0.00204 -0.00001 0.00000 -0.00065 -0.00065 -0.00269 D68 0.49678 0.00006 0.00000 0.00345 0.00344 0.50022 D69 2.26096 -0.00002 0.00000 -0.00292 -0.00293 2.25802 D70 -1.34122 0.00013 0.00000 0.01359 0.01359 -1.32763 D71 2.19832 -0.00006 0.00000 -0.01239 -0.01238 2.18594 D72 1.79066 -0.00010 0.00000 -0.01184 -0.01184 1.77882 D73 1.33659 -0.00014 0.00000 -0.01410 -0.01410 1.32249 D74 1.83541 -0.00007 0.00000 -0.01000 -0.01001 1.82540 D75 -2.68360 -0.00015 0.00000 -0.01638 -0.01638 -2.69998 D76 -0.00259 0.00000 0.00000 0.00014 0.00014 -0.00245 D77 -1.40192 0.00008 0.00000 0.00287 0.00288 -1.39904 D78 -1.80958 0.00005 0.00000 0.00341 0.00342 -1.80616 D79 -2.26365 0.00001 0.00000 0.00116 0.00116 -2.26249 D80 -1.76482 0.00007 0.00000 0.00525 0.00525 -1.75957 D81 -0.00065 0.00000 0.00000 -0.00112 -0.00112 -0.00177 D82 2.68036 0.00014 0.00000 0.01540 0.01540 2.69576 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.017099 0.001800 NO RMS Displacement 0.004121 0.001200 NO Predicted change in Energy=-4.205473D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252589 -0.706730 -0.299510 2 1 0 1.830999 -1.233991 -1.075451 3 6 0 1.261030 0.691679 -0.298943 4 1 0 1.846034 1.212609 -1.074199 5 6 0 0.384134 -1.417993 0.506520 6 1 0 0.264696 -2.501006 0.363681 7 1 0 0.099708 -1.051079 1.504633 8 6 0 0.400496 1.412547 0.507159 9 1 0 0.110896 1.047774 1.504619 10 1 0 0.294265 2.497144 0.365874 11 6 0 -1.460591 -0.682413 -0.236350 12 1 0 -1.997499 -1.226170 0.555392 13 1 0 -1.322331 -1.237090 -1.175703 14 6 0 -1.450814 0.700445 -0.239890 15 1 0 -1.303066 1.248004 -1.181991 16 1 0 -1.981852 1.255972 0.547684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102110 0.000000 3 C 1.398435 2.153146 0.000000 4 H 2.153179 2.446646 1.102098 0.000000 5 C 1.381953 2.151722 2.422485 3.399396 0.000000 6 H 2.152948 2.475830 3.409544 4.284748 1.098902 7 H 2.168558 3.112500 2.763830 3.850235 1.100798 8 C 2.422419 3.399288 1.382016 2.151801 2.830588 9 H 2.763445 3.849930 2.168512 3.112584 2.674111 10 H 3.409682 4.284896 2.153211 2.476253 3.918694 11 C 2.714024 3.441351 3.049470 3.902162 2.120364 12 H 3.400551 4.161383 3.876344 4.834869 2.389845 13 H 2.771139 3.154925 3.341050 4.006228 2.403045 14 C 3.048292 3.900064 2.712500 3.439126 2.900335 15 H 3.336334 3.999251 2.768367 3.151142 3.578442 16 H 3.877054 4.834492 3.398747 4.157534 3.570668 6 7 8 9 10 6 H 0.000000 7 H 1.852372 0.000000 8 C 3.918537 2.674861 0.000000 9 H 3.730849 2.098882 1.100842 0.000000 10 H 4.998238 3.731556 1.098907 1.852306 0.000000 11 C 2.577583 2.366743 2.899191 2.914462 3.681274 12 H 2.603745 2.308678 3.565885 3.243021 4.376205 13 H 2.546732 3.039901 3.580606 3.802482 4.351361 14 C 3.681924 2.918102 2.119556 2.367041 2.576892 15 H 4.347649 3.804143 2.404667 3.042573 2.551020 16 H 4.381292 3.251327 2.387831 2.310555 2.598898 11 12 13 14 15 11 C 0.000000 12 H 1.100362 0.000000 13 H 1.099621 1.858134 0.000000 14 C 1.382897 2.154806 2.155527 0.000000 15 H 2.155356 3.101979 2.485176 1.099638 0.000000 16 H 2.154938 2.482204 3.101675 1.100402 1.858115 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256985 0.697702 -0.286363 2 1 0 -1.846943 1.220574 -1.056558 3 6 0 -1.255511 -0.700732 -0.285306 4 1 0 -1.844630 -1.226071 -1.054447 5 6 0 -0.385474 1.415388 0.510625 6 1 0 -0.275164 2.499168 0.366271 7 1 0 -0.088364 1.050857 1.505912 8 6 0 -0.381773 -1.415197 0.512247 9 1 0 -0.084680 -1.048022 1.506617 10 1 0 -0.269296 -2.499065 0.370206 11 6 0 1.456800 0.692623 -0.250678 12 1 0 1.997831 1.240454 0.535429 13 1 0 1.305109 1.245968 -1.188743 14 6 0 1.456785 -0.690271 -0.253719 15 1 0 1.303389 -1.239202 -1.194117 16 1 0 1.999693 -1.241739 0.528597 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3738553 3.8553646 2.4510764 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 142.1702761743 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) = 0.111658202926 A.U. after 11 cycles Convg = 0.7986D-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 -0.000288434 0.000553214 0.000214600 2 1 -0.000112563 0.000162913 0.000111458 3 6 -0.000327942 -0.000528842 0.000219878 4 1 -0.000111683 -0.000159071 0.000114263 5 6 0.000511240 0.000260039 -0.000166703 6 1 0.000005984 0.000008471 0.000001315 7 1 0.000116757 0.000076589 -0.000046461 8 6 0.000541306 -0.000287938 -0.000178382 9 1 0.000109524 -0.000067885 -0.000061087 10 1 0.000024546 -0.000018114 -0.000026718 11 6 -0.000267153 0.000366012 -0.000054521 12 1 -0.000034969 0.000036185 -0.000094933 13 1 0.000095470 0.000095406 0.000023251 14 6 -0.000327695 -0.000359510 -0.000004376 15 1 0.000101575 -0.000081906 0.000039913 16 1 -0.000035964 -0.000055563 -0.000091497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553214 RMS 0.000218338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000971347 RMS 0.000111067 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04382 0.00595 0.01218 0.01386 0.02155 Eigenvalues --- 0.02677 0.02842 0.03060 0.03660 0.03953 Eigenvalues --- 0.04742 0.04856 0.05442 0.05498 0.05836 Eigenvalues --- 0.05854 0.06034 0.06436 0.07745 0.08302 Eigenvalues --- 0.09076 0.10532 0.10849 0.12525 0.12630 Eigenvalues --- 0.12899 0.13242 0.15778 0.24991 0.25157 Eigenvalues --- 0.27472 0.28027 0.28194 0.28606 0.28966 Eigenvalues --- 0.29364 0.33431 0.33447 0.38385 0.38952 Eigenvalues --- 0.40362 0.55016 Eigenvectors required to have negative eigenvalues: R12 R19 R23 R15 D21 1 0.33333 0.33310 0.23681 0.23675 0.18648 D31 D82 R13 R21 D75 1 -0.18601 0.16761 0.16713 0.16548 -0.16543 RFO step: Lambda0=1.773702271D-06 Lambda=-7.83145087D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00130182 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08269 -0.00022 0.00000 -0.00073 -0.00073 2.08195 R2 2.64266 -0.00097 0.00000 -0.00266 -0.00266 2.64000 R3 2.61151 -0.00043 0.00000 -0.00059 -0.00059 2.61093 R4 5.12876 -0.00008 0.00000 -0.00403 -0.00403 5.12474 R5 5.23669 -0.00003 0.00000 -0.00738 -0.00738 5.22931 R6 2.08266 -0.00021 0.00000 -0.00074 -0.00074 2.08193 R7 2.61163 -0.00045 0.00000 -0.00063 -0.00063 2.61100 R8 5.12588 -0.00008 0.00000 -0.00368 -0.00368 5.12220 R9 5.23146 -0.00003 0.00000 -0.00594 -0.00594 5.22552 R10 2.07662 0.00002 0.00000 0.00003 0.00003 2.07666 R11 2.08021 -0.00003 0.00000 -0.00005 -0.00005 2.08015 R12 4.00691 0.00006 0.00000 -0.00281 -0.00281 4.00410 R13 4.51615 0.00009 0.00000 0.00175 0.00175 4.51790 R14 4.54110 0.00005 0.00000 -0.00256 -0.00256 4.53854 R15 4.87093 -0.00002 0.00000 -0.00185 -0.00185 4.86908 R16 4.47250 0.00004 0.00000 -0.00159 -0.00159 4.47090 R17 2.08029 -0.00003 0.00000 -0.00006 -0.00006 2.08023 R18 2.07663 0.00002 0.00000 0.00001 0.00001 2.07664 R19 4.00538 0.00006 0.00000 -0.00313 -0.00313 4.00225 R20 4.54416 0.00005 0.00000 -0.00304 -0.00304 4.54112 R21 4.51235 0.00010 0.00000 0.00234 0.00234 4.51469 R22 4.47306 0.00003 0.00000 -0.00176 -0.00175 4.47131 R23 4.86962 -0.00002 0.00000 -0.00247 -0.00247 4.86715 R24 2.07938 -0.00011 0.00000 -0.00018 -0.00017 2.07921 R25 2.07798 -0.00007 0.00000 -0.00007 -0.00007 2.07791 R26 2.61330 -0.00059 0.00000 -0.00014 -0.00013 2.61316 R27 2.07801 -0.00007 0.00000 -0.00007 -0.00007 2.07795 R28 2.07946 -0.00012 0.00000 -0.00020 -0.00019 2.07926 A1 2.06635 -0.00003 0.00000 -0.00018 -0.00018 2.06617 A2 2.08774 0.00000 0.00000 0.00089 0.00089 2.08863 A3 2.14758 -0.00002 0.00000 0.00007 0.00007 2.14765 A4 1.74517 0.00000 0.00000 -0.00035 -0.00035 1.74481 A5 2.11557 0.00003 0.00000 -0.00057 -0.00057 2.11500 A6 1.56786 0.00004 0.00000 0.00017 0.00017 1.56803 A7 1.76922 0.00002 0.00000 -0.00025 -0.00025 1.76896 A8 2.06642 -0.00003 0.00000 -0.00016 -0.00016 2.06626 A9 2.11540 0.00003 0.00000 -0.00063 -0.00063 2.11476 A10 1.56800 0.00004 0.00000 0.00032 0.00032 1.56832 A11 1.76729 0.00002 0.00000 0.00029 0.00029 1.76758 A12 2.08779 0.00000 0.00000 0.00095 0.00095 2.08874 A13 2.14655 -0.00002 0.00000 0.00019 0.00019 2.14674 A14 1.74393 0.00000 0.00000 -0.00018 -0.00018 1.74375 A15 2.09408 0.00004 0.00000 0.00045 0.00045 2.09453 A16 2.11726 -0.00005 0.00000 -0.00035 -0.00035 2.11691 A17 2.21041 0.00003 0.00000 -0.00062 -0.00062 2.20978 A18 2.00234 0.00000 0.00000 -0.00022 -0.00022 2.00212 A19 1.54424 -0.00005 0.00000 -0.00116 -0.00116 1.54309 A20 1.47667 -0.00001 0.00000 0.00161 0.00161 1.47829 A21 1.26318 0.00003 0.00000 0.00213 0.00213 1.26531 A22 2.01104 -0.00002 0.00000 0.00118 0.00118 2.01222 A23 0.79622 -0.00005 0.00000 -0.00003 -0.00003 0.79619 A24 2.11703 -0.00003 0.00000 -0.00043 -0.00043 2.11659 A25 2.09441 0.00002 0.00000 0.00042 0.00042 2.09483 A26 2.21047 0.00003 0.00000 -0.00046 -0.00046 2.21001 A27 2.00216 0.00000 0.00000 -0.00019 -0.00019 2.00197 A28 2.01245 -0.00003 0.00000 0.00115 0.00115 2.01360 A29 1.26655 0.00003 0.00000 0.00177 0.00177 1.26832 A30 1.47941 -0.00001 0.00000 0.00094 0.00094 1.48035 A31 1.54124 -0.00004 0.00000 -0.00078 -0.00078 1.54046 A32 0.79627 -0.00005 0.00000 -0.00005 -0.00005 0.79622 A33 0.83654 -0.00006 0.00000 0.00055 0.00055 0.83709 A34 0.87195 -0.00010 0.00000 0.00040 0.00040 0.87235 A35 2.09451 -0.00004 0.00000 0.00296 0.00296 2.09747 A36 1.57263 -0.00004 0.00000 -0.00003 -0.00003 1.57259 A37 1.91947 -0.00010 0.00000 -0.00053 -0.00053 1.91894 A38 0.76351 0.00000 0.00000 0.00024 0.00024 0.76375 A39 1.38009 0.00002 0.00000 0.00055 0.00055 1.38064 A40 1.32720 0.00003 0.00000 0.00124 0.00125 1.32845 A41 2.34814 -0.00008 0.00000 -0.00027 -0.00028 2.34786 A42 1.28222 0.00007 0.00000 0.00361 0.00361 1.28583 A43 2.05661 0.00002 0.00000 0.00060 0.00060 2.05720 A44 1.72439 -0.00008 0.00000 -0.00148 -0.00148 1.72290 A45 2.01168 0.00002 0.00000 -0.00023 -0.00023 2.01146 A46 2.09375 0.00003 0.00000 0.00083 0.00083 2.09458 A47 2.09594 -0.00004 0.00000 -0.00134 -0.00134 2.09460 A48 0.87226 -0.00010 0.00000 0.00033 0.00033 0.87260 A49 0.83704 -0.00007 0.00000 0.00054 0.00055 0.83758 A50 1.57469 -0.00004 0.00000 -0.00045 -0.00045 1.57424 A51 2.09403 -0.00004 0.00000 0.00327 0.00327 2.09729 A52 1.91902 -0.00010 0.00000 -0.00048 -0.00049 1.91854 A53 0.76359 0.00000 0.00000 0.00032 0.00032 0.76391 A54 1.72087 -0.00008 0.00000 -0.00089 -0.00089 1.71997 A55 2.05975 0.00001 0.00000 0.00036 0.00036 2.06011 A56 1.28371 0.00007 0.00000 0.00357 0.00357 1.28728 A57 2.34816 -0.00009 0.00000 -0.00023 -0.00023 2.34793 A58 1.33175 0.00002 0.00000 0.00066 0.00067 1.33242 A59 1.37614 0.00004 0.00000 0.00145 0.00145 1.37759 A60 2.09563 -0.00002 0.00000 -0.00138 -0.00138 2.09425 A61 2.09391 0.00003 0.00000 0.00074 0.00074 2.09465 A62 2.01157 0.00002 0.00000 -0.00027 -0.00027 2.01129 D1 -0.00038 0.00000 0.00000 0.00008 0.00007 -0.00031 D2 2.96418 0.00004 0.00000 0.00115 0.00115 2.96534 D3 2.23589 -0.00001 0.00000 0.00046 0.00046 2.23635 D4 1.88277 0.00000 0.00000 -0.00002 -0.00002 1.88275 D5 -2.96530 -0.00004 0.00000 -0.00090 -0.00090 -2.96620 D6 -0.00073 0.00000 0.00000 0.00018 0.00018 -0.00056 D7 -0.72902 -0.00004 0.00000 -0.00052 -0.00052 -0.72954 D8 -1.08214 -0.00004 0.00000 -0.00100 -0.00100 -1.08314 D9 -2.23777 0.00000 0.00000 -0.00005 -0.00005 -2.23783 D10 0.72679 0.00004 0.00000 0.00103 0.00102 0.72782 D11 -0.00150 0.00000 0.00000 0.00033 0.00033 -0.00117 D12 -0.35462 0.00000 0.00000 -0.00015 -0.00015 -0.35477 D13 -1.88620 0.00000 0.00000 0.00073 0.00073 -1.88547 D14 1.07836 0.00004 0.00000 0.00181 0.00181 1.08017 D15 0.35007 0.00000 0.00000 0.00111 0.00111 0.35118 D16 -0.00305 0.00000 0.00000 0.00063 0.00063 -0.00242 D17 -0.01266 0.00001 0.00000 0.00069 0.00069 -0.01197 D18 2.71644 -0.00002 0.00000 0.00030 0.00030 2.71673 D19 -1.98517 0.00002 0.00000 0.00261 0.00261 -1.98256 D20 2.95013 0.00005 0.00000 0.00157 0.00157 2.95170 D21 -0.60396 0.00002 0.00000 0.00118 0.00118 -0.60279 D22 0.97762 0.00005 0.00000 0.00349 0.00349 0.98111 D23 1.31151 0.00000 0.00000 0.00153 0.00153 1.31303 D24 2.34402 0.00008 0.00000 0.00141 0.00141 2.34543 D25 1.92760 0.00002 0.00000 -0.00279 -0.00279 1.92480 D26 -2.16876 0.00002 0.00000 -0.00058 -0.00058 -2.16934 D27 -2.79998 -0.00002 0.00000 0.00146 0.00146 -2.79852 D28 -1.76747 0.00006 0.00000 0.00134 0.00134 -1.76613 D29 -2.18389 0.00001 0.00000 -0.00286 -0.00286 -2.18675 D30 0.00294 0.00000 0.00000 -0.00065 -0.00065 0.00229 D31 0.60367 -0.00002 0.00000 -0.00097 -0.00097 0.60270 D32 -2.95070 -0.00005 0.00000 -0.00160 -0.00160 -2.95229 D33 -0.98246 -0.00005 0.00000 -0.00282 -0.00282 -0.98528 D34 -2.71708 0.00002 0.00000 0.00001 0.00001 -2.71707 D35 0.01174 -0.00001 0.00000 -0.00062 -0.00062 0.01112 D36 1.97997 -0.00002 0.00000 -0.00184 -0.00184 1.97813 D37 1.76691 -0.00006 0.00000 -0.00149 -0.00149 1.76542 D38 2.79914 0.00002 0.00000 -0.00145 -0.00145 2.79768 D39 0.00294 0.00000 0.00000 -0.00065 -0.00065 0.00230 D40 2.19123 -0.00001 0.00000 0.00130 0.00130 2.19253 D41 -2.34483 -0.00007 0.00000 -0.00136 -0.00136 -2.34619 D42 -1.31260 0.00001 0.00000 -0.00132 -0.00132 -1.31393 D43 2.17439 -0.00001 0.00000 -0.00052 -0.00052 2.17387 D44 -1.92051 -0.00002 0.00000 0.00143 0.00143 -1.91908 D45 1.93865 0.00005 0.00000 0.00287 0.00287 1.94152 D46 -1.94436 -0.00005 0.00000 -0.00185 -0.00185 -1.94621 D47 -0.00152 0.00000 0.00000 0.00033 0.00033 -0.00118 D48 -0.40864 0.00008 0.00000 -0.00007 -0.00007 -0.40871 D49 -0.86496 0.00010 0.00000 -0.00003 -0.00003 -0.86499 D50 -0.36205 0.00008 0.00000 -0.00061 -0.00061 -0.36266 D51 1.39575 0.00002 0.00000 -0.00126 -0.00126 1.39449 D52 -2.18990 0.00007 0.00000 -0.00366 -0.00366 -2.19356 D53 0.40277 -0.00008 0.00000 0.00127 0.00127 0.40403 D54 -0.00436 0.00000 0.00000 0.00087 0.00087 -0.00349 D55 -0.46068 0.00002 0.00000 0.00091 0.00091 -0.45977 D56 0.04223 0.00000 0.00000 0.00032 0.00032 0.04256 D57 1.80003 -0.00006 0.00000 -0.00032 -0.00032 1.79971 D58 -1.78562 -0.00001 0.00000 -0.00272 -0.00272 -1.78834 D59 0.35179 -0.00007 0.00000 0.00262 0.00262 0.35442 D60 -0.05533 0.00001 0.00000 0.00222 0.00222 -0.05311 D61 -0.51165 0.00003 0.00000 0.00227 0.00227 -0.50939 D62 -0.00874 0.00001 0.00000 0.00168 0.00168 -0.00706 D63 1.74906 -0.00005 0.00000 0.00103 0.00103 1.75009 D64 -1.83659 0.00000 0.00000 -0.00137 -0.00137 -1.83796 D65 0.86076 -0.00010 0.00000 0.00092 0.00092 0.86168 D66 0.45364 -0.00001 0.00000 0.00052 0.00052 0.45416 D67 -0.00269 0.00000 0.00000 0.00056 0.00056 -0.00213 D68 0.50022 -0.00002 0.00000 -0.00002 -0.00002 0.50020 D69 2.25802 -0.00008 0.00000 -0.00067 -0.00067 2.25736 D70 -1.32763 -0.00003 0.00000 -0.00307 -0.00307 -1.33070 D71 2.18594 -0.00007 0.00000 0.00427 0.00427 2.19021 D72 1.77882 0.00002 0.00000 0.00387 0.00387 1.78269 D73 1.32249 0.00003 0.00000 0.00392 0.00392 1.32640 D74 1.82540 0.00001 0.00000 0.00333 0.00333 1.82873 D75 -2.69998 -0.00005 0.00000 0.00268 0.00268 -2.69730 D76 -0.00245 0.00000 0.00000 0.00028 0.00028 -0.00217 D77 -1.39904 -0.00002 0.00000 0.00233 0.00233 -1.39671 D78 -1.80616 0.00006 0.00000 0.00193 0.00193 -1.80423 D79 -2.26249 0.00008 0.00000 0.00197 0.00197 -2.26052 D80 -1.75957 0.00006 0.00000 0.00138 0.00138 -1.75819 D81 -0.00177 0.00000 0.00000 0.00074 0.00074 -0.00103 D82 2.69576 0.00005 0.00000 -0.00166 -0.00167 2.69410 Item Value Threshold Converged? Maximum Force 0.000971 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.005940 0.001800 NO RMS Displacement 0.001302 0.001200 NO Predicted change in Energy=-3.027250D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251501 -0.706121 -0.300331 2 1 0 1.829521 -1.233170 -1.076155 3 6 0 1.259911 0.690878 -0.300053 4 1 0 1.844440 1.211316 -1.075444 5 6 0 0.384007 -1.416399 0.507069 6 1 0 0.264727 -2.499727 0.366366 7 1 0 0.100404 -1.047936 1.504816 8 6 0 0.400431 1.410974 0.507291 9 1 0 0.112046 1.045014 1.504636 10 1 0 0.294301 2.495811 0.367747 11 6 0 -1.459526 -0.682311 -0.235995 12 1 0 -1.998821 -1.227223 0.553198 13 1 0 -1.319620 -1.235269 -1.176075 14 6 0 -1.449936 0.700479 -0.238924 15 1 0 -1.301400 1.247133 -1.181384 16 1 0 -1.983296 1.256252 0.546762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101721 0.000000 3 C 1.397025 2.151453 0.000000 4 H 2.151498 2.444531 1.101709 0.000000 5 C 1.381642 2.151670 2.420593 3.397367 0.000000 6 H 2.152958 2.476614 3.408000 4.283241 1.098919 7 H 2.168045 3.112165 2.761427 3.847548 1.100771 8 C 2.420469 3.397219 1.381683 2.151761 2.827421 9 H 2.760931 3.847118 2.167926 3.112179 2.669767 10 H 3.408068 4.283346 2.153170 2.477026 3.915717 11 C 2.711894 3.439062 3.047144 3.899575 2.118877 12 H 3.400684 4.160653 3.876401 4.834212 2.390771 13 H 2.767234 3.150727 3.336381 4.000898 2.401692 14 C 3.046319 3.898050 2.710553 3.437097 2.898452 15 H 3.332980 3.995703 2.765226 3.147827 3.575733 16 H 3.877162 4.834114 3.399284 4.157540 3.570541 6 7 8 9 10 6 H 0.000000 7 H 1.852233 0.000000 8 C 3.915592 2.670451 0.000000 9 H 3.726145 2.092982 1.100813 0.000000 10 H 4.995625 3.726749 1.098911 1.852173 0.000000 11 C 2.576604 2.365901 2.897198 2.912607 3.679792 12 H 2.603425 2.311811 3.566315 3.244080 4.376503 13 H 2.547181 3.039529 3.576996 3.799416 4.348458 14 C 3.680728 2.915671 2.117899 2.366113 2.575583 15 H 4.345945 3.801061 2.403060 3.041937 2.550542 16 H 4.381041 3.250993 2.389069 2.313569 2.599231 11 12 13 14 15 11 C 0.000000 12 H 1.100270 0.000000 13 H 1.099585 1.857892 0.000000 14 C 1.382826 2.155172 2.154613 0.000000 15 H 2.154418 3.101227 2.482475 1.099602 0.000000 16 H 2.155242 2.483531 3.101018 1.100299 1.857836 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256698 0.695960 -0.286688 2 1 0 -1.847070 1.218050 -1.056540 3 6 0 -1.253962 -0.701062 -0.285837 4 1 0 -1.842483 -1.226477 -1.054825 5 6 0 -0.386412 1.413478 0.511250 6 1 0 -0.277270 2.497662 0.368920 7 1 0 -0.089351 1.047717 1.506072 8 6 0 -0.380282 -1.413936 0.512626 9 1 0 -0.084301 -1.045258 1.506739 10 1 0 -0.266983 -2.497952 0.372343 11 6 0 1.454961 0.693790 -0.251006 12 1 0 1.998203 1.243324 0.532253 13 1 0 1.300722 1.245211 -1.189746 14 6 0 1.456370 -0.689034 -0.253354 15 1 0 1.302247 -1.237260 -1.194002 16 1 0 2.002419 -1.240198 0.526842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3794033 3.8591473 2.4548303 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 142.2142087616 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) = 0.111656186248 A.U. after 11 cycles Convg = 0.2002D-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 0.000232447 -0.000210242 -0.000100738 2 1 0.000021695 -0.000096143 -0.000064899 3 6 0.000222627 0.000200301 -0.000103127 4 1 0.000023599 0.000097429 -0.000062143 5 6 -0.000433800 -0.000257006 0.000160573 6 1 0.000015455 0.000005758 -0.000017012 7 1 0.000158877 -0.000001600 0.000074084 8 6 -0.000417829 0.000264451 0.000169264 9 1 0.000144789 0.000010140 0.000064369 10 1 0.000033285 -0.000001593 -0.000040576 11 6 0.000032995 -0.000341931 0.000006421 12 1 -0.000032630 0.000050916 -0.000015004 13 1 0.000018758 -0.000007331 -0.000057390 14 6 -0.000028542 0.000324296 0.000032016 15 1 0.000040996 0.000024528 -0.000042462 16 1 -0.000032723 -0.000061974 -0.000003376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433800 RMS 0.000150736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000504230 RMS 0.000063761 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04610 0.00449 0.01217 0.01397 0.02151 Eigenvalues --- 0.02674 0.02836 0.03054 0.03653 0.03951 Eigenvalues --- 0.04738 0.04834 0.05443 0.05464 0.05792 Eigenvalues --- 0.05856 0.06036 0.06439 0.07744 0.08166 Eigenvalues --- 0.09076 0.10527 0.10829 0.12519 0.12620 Eigenvalues --- 0.12860 0.13241 0.15779 0.24987 0.25154 Eigenvalues --- 0.27462 0.28029 0.28203 0.28588 0.28955 Eigenvalues --- 0.29348 0.33431 0.33482 0.38377 0.39164 Eigenvalues --- 0.40654 0.56341 Eigenvectors required to have negative eigenvalues: R12 R19 R23 R15 D31 1 0.33746 0.33704 0.23082 0.22890 -0.17299 D21 D75 D82 R13 R20 1 0.17249 -0.16616 0.16080 0.15429 0.15324 RFO step: Lambda0=6.163481664D-07 Lambda=-1.91380204D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027844 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08195 0.00010 0.00000 0.00024 0.00024 2.08219 R2 2.64000 0.00050 0.00000 0.00124 0.00124 2.64124 R3 2.61093 0.00028 0.00000 0.00022 0.00022 2.61114 R4 5.12474 0.00006 0.00000 0.00092 0.00092 5.12566 R5 5.22931 0.00000 0.00000 0.00034 0.00034 5.22965 R6 2.08193 0.00010 0.00000 0.00024 0.00024 2.08217 R7 2.61100 0.00028 0.00000 0.00024 0.00024 2.61124 R8 5.12220 0.00006 0.00000 0.00111 0.00111 5.12331 R9 5.22552 0.00000 0.00000 0.00041 0.00041 5.22593 R10 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R11 2.08015 0.00000 0.00000 0.00003 0.00003 2.08018 R12 4.00410 -0.00002 0.00000 0.00144 0.00144 4.00554 R13 4.51790 -0.00004 0.00000 0.00103 0.00103 4.51893 R14 4.53854 -0.00001 0.00000 0.00092 0.00092 4.53946 R15 4.86908 0.00001 0.00000 0.00092 0.00092 4.87000 R16 4.47090 0.00008 0.00000 0.00185 0.00185 4.47276 R17 2.08023 -0.00001 0.00000 0.00002 0.00002 2.08026 R18 2.07664 -0.00003 0.00000 -0.00007 -0.00007 2.07657 R19 4.00225 -0.00002 0.00000 0.00185 0.00185 4.00410 R20 4.54112 -0.00002 0.00000 0.00099 0.00099 4.54211 R21 4.51469 -0.00004 0.00000 0.00132 0.00132 4.51601 R22 4.47131 0.00007 0.00000 0.00197 0.00197 4.47327 R23 4.86715 0.00002 0.00000 0.00135 0.00135 4.86849 R24 2.07921 0.00001 0.00000 -0.00007 -0.00007 2.07913 R25 2.07791 0.00004 0.00000 0.00004 0.00004 2.07795 R26 2.61316 0.00035 0.00000 0.00005 0.00005 2.61321 R27 2.07795 0.00004 0.00000 0.00003 0.00003 2.07798 R28 2.07926 0.00001 0.00000 -0.00007 -0.00007 2.07919 A1 2.06617 0.00002 0.00000 0.00006 0.00006 2.06623 A2 2.08863 -0.00002 0.00000 -0.00016 -0.00016 2.08847 A3 2.14765 -0.00001 0.00000 -0.00015 -0.00015 2.14750 A4 1.74481 -0.00002 0.00000 -0.00011 -0.00011 1.74470 A5 2.11500 -0.00001 0.00000 0.00011 0.00011 2.11511 A6 1.56803 -0.00002 0.00000 -0.00007 -0.00007 1.56796 A7 1.76896 -0.00002 0.00000 -0.00012 -0.00012 1.76884 A8 2.06626 0.00002 0.00000 0.00004 0.00004 2.06629 A9 2.11476 -0.00001 0.00000 0.00014 0.00014 2.11490 A10 1.56832 -0.00001 0.00000 -0.00016 -0.00016 1.56816 A11 1.76758 -0.00001 0.00000 -0.00016 -0.00016 1.76743 A12 2.08874 -0.00002 0.00000 -0.00017 -0.00017 2.08857 A13 2.14674 -0.00001 0.00000 -0.00011 -0.00011 2.14663 A14 1.74375 -0.00002 0.00000 -0.00007 -0.00007 1.74368 A15 2.09453 -0.00001 0.00000 0.00007 0.00007 2.09460 A16 2.11691 -0.00006 0.00000 -0.00030 -0.00030 2.11661 A17 2.20978 -0.00005 0.00000 -0.00037 -0.00037 2.20941 A18 2.00212 0.00007 0.00000 0.00029 0.00029 2.00241 A19 1.54309 0.00004 0.00000 -0.00006 -0.00006 1.54302 A20 1.47829 0.00002 0.00000 -0.00010 -0.00010 1.47819 A21 1.26531 0.00006 0.00000 0.00043 0.00043 1.26574 A22 2.01222 0.00007 0.00000 0.00026 0.00026 2.01247 A23 0.79619 0.00003 0.00000 -0.00012 -0.00012 0.79607 A24 2.11659 -0.00005 0.00000 -0.00026 -0.00026 2.11634 A25 2.09483 -0.00002 0.00000 0.00007 0.00007 2.09490 A26 2.21001 -0.00005 0.00000 -0.00050 -0.00050 2.20951 A27 2.00197 0.00007 0.00000 0.00031 0.00031 2.00228 A28 2.01360 0.00007 0.00000 0.00010 0.00010 2.01370 A29 1.26832 0.00005 0.00000 0.00026 0.00026 1.26858 A30 1.48035 0.00001 0.00000 -0.00013 -0.00013 1.48022 A31 1.54046 0.00005 0.00000 0.00006 0.00006 1.54052 A32 0.79622 0.00003 0.00000 -0.00016 -0.00016 0.79606 A33 0.83709 0.00004 0.00000 -0.00012 -0.00012 0.83697 A34 0.87235 0.00003 0.00000 -0.00027 -0.00027 0.87208 A35 2.09747 0.00004 0.00000 -0.00015 -0.00015 2.09731 A36 1.57259 0.00002 0.00000 0.00014 0.00014 1.57273 A37 1.91894 0.00006 0.00000 0.00010 0.00010 1.91904 A38 0.76375 0.00001 0.00000 -0.00015 -0.00015 0.76360 A39 1.38064 0.00000 0.00000 -0.00002 -0.00002 1.38063 A40 1.32845 0.00000 0.00000 -0.00011 -0.00011 1.32834 A41 2.34786 0.00005 0.00000 0.00002 0.00002 2.34788 A42 1.28583 0.00000 0.00000 0.00009 0.00009 1.28592 A43 2.05720 -0.00001 0.00000 -0.00035 -0.00035 2.05685 A44 1.72290 0.00003 0.00000 0.00005 0.00005 1.72295 A45 2.01146 0.00004 0.00000 0.00025 0.00025 2.01171 A46 2.09458 -0.00003 0.00000 -0.00009 -0.00009 2.09449 A47 2.09460 -0.00001 0.00000 -0.00005 -0.00005 2.09454 A48 0.87260 0.00003 0.00000 -0.00029 -0.00029 0.87231 A49 0.83758 0.00004 0.00000 -0.00016 -0.00016 0.83742 A50 1.57424 0.00001 0.00000 0.00009 0.00009 1.57433 A51 2.09729 0.00004 0.00000 -0.00021 -0.00021 2.09708 A52 1.91854 0.00006 0.00000 0.00012 0.00012 1.91866 A53 0.76391 0.00000 0.00000 -0.00020 -0.00020 0.76371 A54 1.71997 0.00003 0.00000 0.00016 0.00016 1.72014 A55 2.06011 -0.00002 0.00000 -0.00055 -0.00055 2.05955 A56 1.28728 0.00000 0.00000 -0.00001 -0.00001 1.28727 A57 2.34793 0.00004 0.00000 -0.00001 -0.00001 2.34792 A58 1.33242 -0.00001 0.00000 -0.00030 -0.00030 1.33211 A59 1.37759 0.00001 0.00000 0.00004 0.00004 1.37762 A60 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A61 2.09465 -0.00004 0.00000 -0.00006 -0.00006 2.09459 A62 2.01129 0.00003 0.00000 0.00024 0.00024 2.01154 D1 -0.00031 0.00000 0.00000 0.00005 0.00005 -0.00025 D2 2.96534 -0.00003 0.00000 0.00006 0.00006 2.96540 D3 2.23635 -0.00001 0.00000 -0.00018 -0.00018 2.23617 D4 1.88275 -0.00002 0.00000 -0.00012 -0.00012 1.88263 D5 -2.96620 0.00003 0.00000 0.00004 0.00004 -2.96616 D6 -0.00056 0.00000 0.00000 0.00005 0.00005 -0.00051 D7 -0.72954 0.00002 0.00000 -0.00020 -0.00020 -0.72974 D8 -1.08314 0.00001 0.00000 -0.00013 -0.00013 -1.08327 D9 -2.23783 0.00001 0.00000 0.00026 0.00026 -2.23757 D10 0.72782 -0.00002 0.00000 0.00027 0.00027 0.72808 D11 -0.00117 0.00000 0.00000 0.00003 0.00003 -0.00115 D12 -0.35477 -0.00001 0.00000 0.00009 0.00009 -0.35468 D13 -1.88547 0.00002 0.00000 0.00024 0.00024 -1.88523 D14 1.08017 -0.00001 0.00000 0.00025 0.00025 1.08042 D15 0.35118 0.00001 0.00000 0.00001 0.00001 0.35119 D16 -0.00242 0.00000 0.00000 0.00007 0.00007 -0.00234 D17 -0.01197 -0.00001 0.00000 -0.00037 -0.00037 -0.01233 D18 2.71673 -0.00001 0.00000 -0.00014 -0.00014 2.71660 D19 -1.98256 -0.00001 0.00000 0.00001 0.00001 -1.98255 D20 2.95170 -0.00003 0.00000 -0.00033 -0.00033 2.95137 D21 -0.60279 -0.00004 0.00000 -0.00010 -0.00010 -0.60289 D22 0.98111 -0.00004 0.00000 0.00005 0.00005 0.98115 D23 1.31303 0.00000 0.00000 0.00002 0.00002 1.31305 D24 2.34543 -0.00003 0.00000 0.00001 0.00001 2.34543 D25 1.92480 0.00000 0.00000 0.00007 0.00007 1.92487 D26 -2.16934 -0.00001 0.00000 0.00000 0.00000 -2.16934 D27 -2.79852 0.00001 0.00000 -0.00003 -0.00003 -2.79854 D28 -1.76613 -0.00002 0.00000 -0.00004 -0.00004 -1.76617 D29 -2.18675 0.00001 0.00000 0.00002 0.00002 -2.18673 D30 0.00229 0.00000 0.00000 -0.00005 -0.00005 0.00225 D31 0.60270 0.00004 0.00000 0.00000 0.00000 0.60270 D32 -2.95229 0.00003 0.00000 0.00044 0.00044 -2.95186 D33 -0.98528 0.00004 0.00000 0.00014 0.00014 -0.98514 D34 -2.71707 0.00001 0.00000 0.00003 0.00003 -2.71704 D35 0.01112 0.00001 0.00000 0.00047 0.00047 0.01158 D36 1.97813 0.00001 0.00000 0.00017 0.00017 1.97830 D37 1.76542 0.00002 0.00000 0.00013 0.00013 1.76555 D38 2.79768 -0.00001 0.00000 0.00008 0.00008 2.79777 D39 0.00230 0.00000 0.00000 -0.00005 -0.00005 0.00225 D40 2.19253 -0.00002 0.00000 -0.00014 -0.00014 2.19239 D41 -2.34619 0.00004 0.00000 0.00000 0.00000 -2.34619 D42 -1.31393 0.00001 0.00000 -0.00005 -0.00005 -1.31398 D43 2.17387 0.00001 0.00000 -0.00018 -0.00018 2.17369 D44 -1.91908 0.00000 0.00000 -0.00027 -0.00027 -1.91935 D45 1.94152 -0.00001 0.00000 0.00006 0.00006 1.94158 D46 -1.94621 0.00002 0.00000 0.00014 0.00014 -1.94607 D47 -0.00118 0.00000 0.00000 0.00002 0.00002 -0.00116 D48 -0.40871 -0.00005 0.00000 0.00010 0.00010 -0.40860 D49 -0.86499 -0.00003 0.00000 0.00032 0.00032 -0.86467 D50 -0.36266 -0.00004 0.00000 0.00022 0.00022 -0.36244 D51 1.39449 -0.00003 0.00000 -0.00028 -0.00028 1.39422 D52 -2.19356 -0.00005 0.00000 0.00024 0.00024 -2.19332 D53 0.40403 0.00005 0.00000 0.00002 0.00002 0.40405 D54 -0.00349 0.00000 0.00000 0.00010 0.00010 -0.00339 D55 -0.45977 0.00002 0.00000 0.00032 0.00032 -0.45946 D56 0.04256 0.00001 0.00000 0.00022 0.00022 0.04277 D57 1.79971 0.00002 0.00000 -0.00028 -0.00028 1.79943 D58 -1.78834 0.00000 0.00000 0.00024 0.00024 -1.78811 D59 0.35442 0.00004 0.00000 0.00002 0.00002 0.35443 D60 -0.05311 -0.00001 0.00000 0.00009 0.00009 -0.05301 D61 -0.50939 0.00001 0.00000 0.00031 0.00031 -0.50908 D62 -0.00706 0.00001 0.00000 0.00021 0.00021 -0.00685 D63 1.75009 0.00001 0.00000 -0.00029 -0.00029 1.74981 D64 -1.83796 0.00000 0.00000 0.00023 0.00023 -1.83773 D65 0.86168 0.00003 0.00000 -0.00023 -0.00023 0.86145 D66 0.45416 -0.00002 0.00000 -0.00015 -0.00015 0.45400 D67 -0.00213 0.00000 0.00000 0.00007 0.00007 -0.00206 D68 0.50020 -0.00001 0.00000 -0.00003 -0.00003 0.50017 D69 2.25736 0.00000 0.00000 -0.00053 -0.00053 2.25682 D70 -1.33070 -0.00002 0.00000 -0.00001 -0.00001 -1.33071 D71 2.19021 0.00005 0.00000 -0.00010 -0.00010 2.19011 D72 1.78269 0.00000 0.00000 -0.00002 -0.00002 1.78266 D73 1.32640 0.00002 0.00000 0.00019 0.00019 1.32660 D74 1.82873 0.00001 0.00000 0.00010 0.00010 1.82883 D75 -2.69730 0.00002 0.00000 -0.00040 -0.00040 -2.69770 D76 -0.00217 0.00000 0.00000 0.00012 0.00012 -0.00205 D77 -1.39671 0.00003 0.00000 0.00024 0.00024 -1.39647 D78 -1.80423 -0.00002 0.00000 0.00031 0.00031 -1.80392 D79 -2.26052 -0.00001 0.00000 0.00053 0.00053 -2.25998 D80 -1.75819 -0.00001 0.00000 0.00043 0.00043 -1.75775 D81 -0.00103 0.00000 0.00000 -0.00007 -0.00007 -0.00110 D82 2.69410 -0.00002 0.00000 0.00045 0.00045 2.69455 Item Value Threshold Converged? Maximum Force 0.000504 0.000450 NO RMS Force 0.000064 0.000300 YES Maximum Displacement 0.001100 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-6.487330D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251594 -0.706450 -0.300249 2 1 0 1.829571 -1.233634 -1.076191 3 6 0 1.260046 0.691206 -0.299977 4 1 0 1.844530 1.211722 -1.075532 5 6 0 0.384155 -1.416888 0.507266 6 1 0 0.264639 -2.500120 0.366358 7 1 0 0.100904 -1.048284 1.505079 8 6 0 0.400710 1.411556 0.507508 9 1 0 0.112593 1.045496 1.504907 10 1 0 0.294337 2.496293 0.367670 11 6 0 -1.459926 -0.682375 -0.236197 12 1 0 -1.999192 -1.227242 0.552991 13 1 0 -1.319686 -1.235245 -1.176302 14 6 0 -1.450395 0.700442 -0.239063 15 1 0 -1.301514 1.247148 -1.181460 16 1 0 -1.983675 1.256079 0.546719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101846 0.000000 3 C 1.397682 2.152180 0.000000 4 H 2.152213 2.445402 1.101836 0.000000 5 C 1.381758 2.151778 2.421341 3.398167 0.000000 6 H 2.153067 2.476680 3.408724 4.284025 1.098877 7 H 2.167982 3.112169 2.761823 3.848040 1.100786 8 C 2.421245 3.398055 1.381809 2.151875 2.828493 9 H 2.761382 3.847664 2.167897 3.112219 2.670649 10 H 3.408815 4.284161 2.153296 2.477106 3.916701 11 C 2.712383 3.439515 3.047792 3.900194 2.119641 12 H 3.401008 4.160974 3.876936 4.834753 2.391317 13 H 2.767412 3.150848 3.336791 4.001258 2.402180 14 C 3.046938 3.898668 2.711141 3.437676 2.899253 15 H 3.333383 3.996130 2.765443 3.148026 3.576362 16 H 3.877608 4.834600 3.399662 4.157983 3.571124 6 7 8 9 10 6 H 0.000000 7 H 1.852383 0.000000 8 C 3.916587 2.671301 0.000000 9 H 3.727037 2.093813 1.100826 0.000000 10 H 4.996502 3.727619 1.098874 1.852337 0.000000 11 C 2.577090 2.366880 2.898208 2.913725 3.680492 12 H 2.603840 2.312769 3.567191 3.245168 4.377138 13 H 2.547507 3.040203 3.577783 3.800274 4.348942 14 C 3.681233 2.916608 2.118877 2.367155 2.576295 15 H 4.346331 3.801747 2.403583 3.042521 2.550864 16 H 4.381379 3.251771 2.389770 2.314478 2.599909 11 12 13 14 15 11 C 0.000000 12 H 1.100231 0.000000 13 H 1.099604 1.858023 0.000000 14 C 1.382853 2.155109 2.154620 0.000000 15 H 2.154455 3.101239 2.482465 1.099620 0.000000 16 H 2.155197 2.483378 3.101029 1.100261 1.857963 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256392 0.696960 -0.286850 2 1 0 -1.846301 1.219518 -1.056919 3 6 0 -1.254432 -0.700721 -0.286043 4 1 0 -1.843041 -1.225881 -1.055321 5 6 0 -0.385934 1.414156 0.511390 6 1 0 -0.275958 2.498191 0.368901 7 1 0 -0.089606 1.048067 1.506326 8 6 0 -0.381421 -1.414334 0.512709 9 1 0 -0.085703 -1.045742 1.506947 10 1 0 -0.268430 -2.498304 0.372122 11 6 0 1.455750 0.693093 -0.250941 12 1 0 1.999105 1.242273 0.532433 13 1 0 1.301648 1.244530 -1.189716 14 6 0 1.456488 -0.689758 -0.253265 15 1 0 1.301911 -1.237931 -1.193891 16 1 0 2.002018 -1.241097 0.527117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769995 3.8575768 2.4536211 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 142.1972473900 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) = 0.111655388807 A.U. after 10 cycles Convg = 0.4801D-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 0.000040707 0.000143882 0.000047682 2 1 -0.000040146 -0.000002332 -0.000009433 3 6 0.000014548 -0.000135894 0.000055027 4 1 -0.000039146 0.000005433 -0.000004820 5 6 -0.000033580 -0.000010815 0.000024343 6 1 0.000012070 -0.000001762 -0.000015188 7 1 0.000091001 -0.000001510 0.000021537 8 6 -0.000017282 -0.000001477 0.000014481 9 1 0.000079914 0.000011214 0.000009452 10 1 0.000030959 -0.000000571 -0.000037309 11 6 -0.000101470 0.000001110 -0.000066754 12 1 0.000003465 0.000023960 0.000002373 13 1 0.000046412 -0.000011659 -0.000016129 14 6 -0.000161216 -0.000006577 -0.000036897 15 1 0.000067073 0.000025067 -0.000000728 16 1 0.000006691 -0.000038070 0.000012365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161216 RMS 0.000050440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121188 RMS 0.000014953 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05155 0.00491 0.01181 0.01427 0.02096 Eigenvalues --- 0.02567 0.02833 0.02979 0.03334 0.03759 Eigenvalues --- 0.04109 0.04737 0.05150 0.05444 0.05727 Eigenvalues --- 0.05857 0.06035 0.06432 0.07743 0.07857 Eigenvalues --- 0.09069 0.10526 0.10807 0.12431 0.12559 Eigenvalues --- 0.12762 0.13242 0.15779 0.24989 0.25152 Eigenvalues --- 0.27467 0.28061 0.28206 0.28592 0.28957 Eigenvalues --- 0.29310 0.33431 0.33498 0.38380 0.39291 Eigenvalues --- 0.40941 0.57419 Eigenvectors required to have negative eigenvalues: R19 R12 R23 R15 D75 1 0.34283 0.33640 0.23679 0.22468 -0.17604 D82 R21 R13 R8 R14 1 0.17106 0.15766 0.15690 0.14666 0.14648 RFO step: Lambda0=4.838798407D-08 Lambda=-6.10332634D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027708 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08219 -0.00001 0.00000 -0.00002 -0.00002 2.08217 R2 2.64124 -0.00012 0.00000 -0.00046 -0.00046 2.64077 R3 2.61114 0.00000 0.00000 0.00017 0.00017 2.61132 R4 5.12566 0.00000 0.00000 -0.00051 -0.00051 5.12515 R5 5.22965 0.00000 0.00000 -0.00099 -0.00099 5.22867 R6 2.08217 -0.00001 0.00000 -0.00002 -0.00002 2.08215 R7 2.61124 -0.00002 0.00000 0.00013 0.00013 2.61137 R8 5.12331 0.00000 0.00000 -0.00008 -0.00008 5.12324 R9 5.22593 0.00000 0.00000 -0.00060 -0.00060 5.22533 R10 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R11 2.08018 -0.00001 0.00000 0.00000 0.00000 2.08019 R12 4.00554 0.00001 0.00000 -0.00062 -0.00062 4.00492 R13 4.51893 0.00001 0.00000 0.00017 0.00017 4.51911 R14 4.53946 0.00001 0.00000 -0.00048 -0.00048 4.53898 R15 4.87000 0.00000 0.00000 -0.00052 -0.00052 4.86947 R16 4.47276 0.00005 0.00000 0.00154 0.00154 4.47430 R17 2.08026 -0.00002 0.00000 -0.00001 -0.00001 2.08025 R18 2.07657 0.00000 0.00000 0.00001 0.00001 2.07658 R19 4.00410 0.00001 0.00000 0.00013 0.00013 4.00422 R20 4.54211 0.00000 0.00000 -0.00042 -0.00042 4.54169 R21 4.51601 0.00001 0.00000 0.00084 0.00084 4.51685 R22 4.47327 0.00004 0.00000 0.00178 0.00178 4.47506 R23 4.86849 0.00001 0.00000 0.00021 0.00021 4.86870 R24 2.07913 -0.00001 0.00000 -0.00002 -0.00002 2.07912 R25 2.07795 0.00001 0.00000 0.00002 0.00002 2.07797 R26 2.61321 -0.00002 0.00000 0.00021 0.00021 2.61342 R27 2.07798 0.00001 0.00000 0.00001 0.00001 2.07799 R28 2.07919 -0.00001 0.00000 -0.00003 -0.00003 2.07916 A1 2.06623 0.00000 0.00000 0.00015 0.00015 2.06638 A2 2.08847 -0.00001 0.00000 -0.00021 -0.00021 2.08826 A3 2.14750 -0.00002 0.00000 -0.00037 -0.00037 2.14713 A4 1.74470 -0.00002 0.00000 -0.00042 -0.00042 1.74428 A5 2.11511 0.00001 0.00000 0.00002 0.00002 2.11513 A6 1.56796 0.00001 0.00000 0.00015 0.00015 1.56811 A7 1.76884 0.00001 0.00000 0.00004 0.00004 1.76889 A8 2.06629 0.00000 0.00000 0.00013 0.00013 2.06643 A9 2.11490 0.00001 0.00000 0.00004 0.00004 2.11495 A10 1.56816 0.00001 0.00000 -0.00002 -0.00002 1.56814 A11 1.76743 0.00001 0.00000 0.00005 0.00005 1.76747 A12 2.08857 -0.00001 0.00000 -0.00021 -0.00021 2.08836 A13 2.14663 -0.00002 0.00000 -0.00027 -0.00027 2.14635 A14 1.74368 -0.00002 0.00000 -0.00031 -0.00031 1.74337 A15 2.09460 0.00000 0.00000 -0.00022 -0.00022 2.09438 A16 2.11661 -0.00002 0.00000 -0.00034 -0.00034 2.11627 A17 2.20941 -0.00001 0.00000 -0.00005 -0.00005 2.20936 A18 2.00241 0.00002 0.00000 0.00014 0.00014 2.00255 A19 1.54302 0.00000 0.00000 0.00005 0.00005 1.54307 A20 1.47819 -0.00001 0.00000 0.00009 0.00009 1.47828 A21 1.26574 0.00003 0.00000 0.00118 0.00118 1.26692 A22 2.01247 0.00003 0.00000 0.00125 0.00125 2.01372 A23 0.79607 0.00000 0.00000 0.00012 0.00012 0.79619 A24 2.11634 -0.00001 0.00000 -0.00030 -0.00030 2.11604 A25 2.09490 -0.00001 0.00000 -0.00020 -0.00020 2.09471 A26 2.20951 -0.00001 0.00000 -0.00026 -0.00026 2.20925 A27 2.00228 0.00002 0.00000 0.00018 0.00018 2.00246 A28 2.01370 0.00002 0.00000 0.00096 0.00096 2.01466 A29 1.26858 0.00002 0.00000 0.00080 0.00080 1.26938 A30 1.48022 -0.00001 0.00000 -0.00008 -0.00008 1.48014 A31 1.54052 0.00001 0.00000 0.00035 0.00035 1.54087 A32 0.79606 0.00000 0.00000 0.00005 0.00005 0.79611 A33 0.83697 0.00000 0.00000 0.00007 0.00007 0.83704 A34 0.87208 -0.00001 0.00000 -0.00009 -0.00009 0.87199 A35 2.09731 0.00000 0.00000 0.00051 0.00051 2.09782 A36 1.57273 -0.00001 0.00000 0.00001 0.00001 1.57275 A37 1.91904 -0.00001 0.00000 -0.00005 -0.00005 1.91899 A38 0.76360 0.00000 0.00000 0.00000 0.00000 0.76360 A39 1.38063 0.00001 0.00000 0.00036 0.00036 1.38099 A40 1.32834 0.00000 0.00000 0.00010 0.00010 1.32844 A41 2.34788 -0.00001 0.00000 0.00000 0.00000 2.34788 A42 1.28592 0.00001 0.00000 0.00059 0.00059 1.28651 A43 2.05685 -0.00001 0.00000 -0.00005 -0.00005 2.05679 A44 1.72295 -0.00001 0.00000 -0.00017 -0.00017 1.72278 A45 2.01171 0.00001 0.00000 0.00033 0.00033 2.01204 A46 2.09449 0.00000 0.00000 -0.00027 -0.00027 2.09422 A47 2.09454 0.00000 0.00000 -0.00019 -0.00019 2.09436 A48 0.87231 -0.00001 0.00000 -0.00016 -0.00016 0.87214 A49 0.83742 -0.00001 0.00000 -0.00003 -0.00003 0.83738 A50 1.57433 -0.00001 0.00000 -0.00014 -0.00014 1.57418 A51 2.09708 0.00000 0.00000 0.00043 0.00043 2.09751 A52 1.91866 -0.00001 0.00000 0.00000 0.00000 1.91866 A53 0.76371 0.00000 0.00000 -0.00009 -0.00009 0.76362 A54 1.72014 -0.00001 0.00000 0.00015 0.00015 1.72028 A55 2.05955 -0.00002 0.00000 -0.00048 -0.00048 2.05908 A56 1.28727 0.00001 0.00000 0.00040 0.00040 1.28766 A57 2.34792 -0.00001 0.00000 -0.00005 -0.00005 2.34787 A58 1.33211 -0.00002 0.00000 -0.00036 -0.00036 1.33176 A59 1.37762 0.00002 0.00000 0.00061 0.00061 1.37823 A60 2.09425 0.00001 0.00000 -0.00012 -0.00012 2.09413 A61 2.09459 -0.00001 0.00000 -0.00024 -0.00024 2.09436 A62 2.01154 0.00001 0.00000 0.00034 0.00034 2.01188 D1 -0.00025 0.00000 0.00000 0.00013 0.00013 -0.00013 D2 2.96540 -0.00001 0.00000 -0.00010 -0.00010 2.96530 D3 2.23617 -0.00001 0.00000 -0.00016 -0.00016 2.23601 D4 1.88263 -0.00001 0.00000 -0.00016 -0.00016 1.88247 D5 -2.96616 0.00001 0.00000 0.00036 0.00036 -2.96580 D6 -0.00051 0.00000 0.00000 0.00013 0.00013 -0.00037 D7 -0.72974 -0.00001 0.00000 0.00007 0.00007 -0.72967 D8 -1.08327 -0.00001 0.00000 0.00007 0.00007 -1.08321 D9 -2.23757 0.00001 0.00000 0.00040 0.00040 -2.23717 D10 0.72808 0.00001 0.00000 0.00018 0.00018 0.72826 D11 -0.00115 0.00000 0.00000 0.00011 0.00011 -0.00103 D12 -0.35468 0.00000 0.00000 0.00011 0.00011 -0.35457 D13 -1.88523 0.00001 0.00000 0.00055 0.00055 -1.88468 D14 1.08042 0.00001 0.00000 0.00032 0.00032 1.08074 D15 0.35119 0.00000 0.00000 0.00026 0.00026 0.35145 D16 -0.00234 0.00000 0.00000 0.00026 0.00026 -0.00209 D17 -0.01233 0.00001 0.00000 0.00028 0.00028 -0.01205 D18 2.71660 -0.00001 0.00000 -0.00087 -0.00087 2.71573 D19 -1.98255 0.00001 0.00000 0.00048 0.00048 -1.98206 D20 2.95137 0.00000 0.00000 0.00008 0.00008 2.95145 D21 -0.60289 -0.00001 0.00000 -0.00107 -0.00107 -0.60395 D22 0.98115 0.00000 0.00000 0.00029 0.00029 0.98144 D23 1.31305 -0.00001 0.00000 -0.00017 -0.00017 1.31288 D24 2.34543 0.00000 0.00000 -0.00015 -0.00015 2.34528 D25 1.92487 0.00001 0.00000 -0.00026 -0.00026 1.92461 D26 -2.16934 0.00000 0.00000 -0.00037 -0.00037 -2.16972 D27 -2.79854 0.00000 0.00000 -0.00002 -0.00002 -2.79856 D28 -1.76617 0.00000 0.00000 0.00000 0.00000 -1.76617 D29 -2.18673 0.00001 0.00000 -0.00010 -0.00010 -2.18683 D30 0.00225 0.00000 0.00000 -0.00022 -0.00022 0.00203 D31 0.60270 0.00001 0.00000 0.00092 0.00092 0.60362 D32 -2.95186 0.00000 0.00000 0.00009 0.00009 -2.95177 D33 -0.98514 0.00000 0.00000 0.00018 0.00018 -0.98495 D34 -2.71704 0.00001 0.00000 0.00072 0.00072 -2.71632 D35 0.01158 -0.00001 0.00000 -0.00010 -0.00010 0.01148 D36 1.97830 0.00000 0.00000 -0.00001 -0.00001 1.97829 D37 1.76555 0.00000 0.00000 0.00012 0.00012 1.76567 D38 2.79777 0.00001 0.00000 0.00010 0.00010 2.79786 D39 0.00225 0.00000 0.00000 -0.00022 -0.00022 0.00203 D40 2.19239 -0.00002 0.00000 -0.00044 -0.00044 2.19195 D41 -2.34619 0.00000 0.00000 0.00015 0.00015 -2.34604 D42 -1.31398 0.00001 0.00000 0.00013 0.00013 -1.31385 D43 2.17369 0.00000 0.00000 -0.00019 -0.00019 2.17350 D44 -1.91935 -0.00002 0.00000 -0.00040 -0.00040 -1.91976 D45 1.94158 0.00000 0.00000 0.00046 0.00046 1.94205 D46 -1.94607 0.00001 0.00000 0.00008 0.00008 -1.94599 D47 -0.00116 0.00000 0.00000 0.00011 0.00011 -0.00104 D48 -0.40860 0.00000 0.00000 0.00017 0.00017 -0.40843 D49 -0.86467 0.00001 0.00000 0.00033 0.00033 -0.86434 D50 -0.36244 0.00002 0.00000 0.00048 0.00048 -0.36196 D51 1.39422 -0.00001 0.00000 -0.00026 -0.00026 1.39395 D52 -2.19332 0.00001 0.00000 -0.00021 -0.00021 -2.19353 D53 0.40405 0.00000 0.00000 0.00030 0.00030 0.40436 D54 -0.00339 0.00000 0.00000 0.00036 0.00036 -0.00303 D55 -0.45946 0.00001 0.00000 0.00051 0.00052 -0.45894 D56 0.04277 0.00001 0.00000 0.00066 0.00066 0.04344 D57 1.79943 -0.00001 0.00000 -0.00007 -0.00007 1.79935 D58 -1.78811 0.00001 0.00000 -0.00002 -0.00002 -1.78813 D59 0.35443 -0.00001 0.00000 0.00035 0.00035 0.35479 D60 -0.05301 0.00000 0.00000 0.00041 0.00041 -0.05260 D61 -0.50908 0.00001 0.00000 0.00057 0.00057 -0.50851 D62 -0.00685 0.00001 0.00000 0.00072 0.00072 -0.00613 D63 1.74981 -0.00002 0.00000 -0.00002 -0.00002 1.74979 D64 -1.83773 0.00000 0.00000 0.00003 0.00003 -1.83770 D65 0.86145 -0.00001 0.00000 0.00004 0.00004 0.86150 D66 0.45400 -0.00001 0.00000 0.00010 0.00010 0.45411 D67 -0.00206 0.00000 0.00000 0.00026 0.00026 -0.00180 D68 0.50017 0.00000 0.00000 0.00041 0.00041 0.50058 D69 2.25682 -0.00002 0.00000 -0.00033 -0.00033 2.25649 D70 -1.33071 0.00000 0.00000 -0.00028 -0.00028 -1.33099 D71 2.19011 -0.00001 0.00000 0.00063 0.00063 2.19074 D72 1.78266 -0.00001 0.00000 0.00069 0.00069 1.78335 D73 1.32660 0.00000 0.00000 0.00084 0.00084 1.32744 D74 1.82883 0.00001 0.00000 0.00099 0.00099 1.82982 D75 -2.69770 -0.00002 0.00000 0.00026 0.00026 -2.69745 D76 -0.00205 0.00000 0.00000 0.00031 0.00031 -0.00175 D77 -1.39647 0.00001 0.00000 0.00039 0.00039 -1.39608 D78 -1.80392 0.00001 0.00000 0.00045 0.00045 -1.80347 D79 -2.25998 0.00002 0.00000 0.00060 0.00060 -2.25938 D80 -1.75775 0.00002 0.00000 0.00075 0.00075 -1.75700 D81 -0.00110 0.00000 0.00000 0.00002 0.00002 -0.00108 D82 2.69455 0.00002 0.00000 0.00007 0.00007 2.69462 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001645 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-2.809399D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3977 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,11) 2.7124 -DE/DX = 0.0 ! ! R5 R(1,13) 2.7674 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3818 -DE/DX = 0.0 ! ! R8 R(3,14) 2.7111 -DE/DX = 0.0 ! ! R9 R(3,15) 2.7654 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0989 -DE/DX = 0.0 ! ! R11 R(5,7) 1.1008 -DE/DX = 0.0 ! ! R12 R(5,11) 2.1196 -DE/DX = 0.0 ! ! R13 R(5,12) 2.3913 -DE/DX = 0.0 ! ! R14 R(5,13) 2.4022 -DE/DX = 0.0 ! ! R15 R(6,11) 2.5771 -DE/DX = 0.0 ! ! R16 R(7,11) 2.3669 -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) 2.1189 -DE/DX = 0.0 ! ! R20 R(8,15) 2.4036 -DE/DX = 0.0 ! ! R21 R(8,16) 2.3898 -DE/DX = 0.0 ! ! R22 R(9,14) 2.3672 -DE/DX = 0.0 ! ! R23 R(10,14) 2.5763 -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) 1.3829 -DE/DX = 0.0 ! ! R27 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R28 R(14,16) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3861 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6604 -DE/DX = 0.0 ! ! A3 A(2,1,11) 123.0426 -DE/DX = 0.0 ! ! A4 A(2,1,13) 99.9638 -DE/DX = 0.0 ! ! A5 A(3,1,5) 121.1867 -DE/DX = 0.0 ! ! A6 A(3,1,11) 89.8375 -DE/DX = 0.0 ! ! A7 A(3,1,13) 101.3473 -DE/DX = 0.0 ! ! A8 A(1,3,4) 118.3899 -DE/DX = 0.0 ! ! A9 A(1,3,8) 121.1749 -DE/DX = 0.0 ! ! A10 A(1,3,14) 89.849 -DE/DX = 0.0 ! ! A11 A(1,3,15) 101.266 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.666 -DE/DX = 0.0 ! ! A13 A(4,3,14) 122.9927 -DE/DX = 0.0 ! ! A14 A(4,3,15) 99.9057 -DE/DX = 0.0 ! ! A15 A(1,5,6) 120.0115 -DE/DX = 0.0 ! ! A16 A(1,5,7) 121.2728 -DE/DX = 0.0 ! ! A17 A(1,5,12) 126.5901 -DE/DX = 0.0 ! ! A18 A(6,5,7) 114.7296 -DE/DX = 0.0 ! ! A19 A(6,5,12) 88.4087 -DE/DX = 0.0 ! ! A20 A(6,5,13) 84.6941 -DE/DX = 0.0 ! ! A21 A(7,5,12) 72.5215 -DE/DX = 0.0 ! ! A22 A(7,5,13) 115.3063 -DE/DX = 0.0 ! ! A23 A(12,5,13) 45.6114 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.2571 -DE/DX = 0.0 ! ! A25 A(3,8,10) 120.029 -DE/DX = 0.0 ! ! A26 A(3,8,16) 126.5956 -DE/DX = 0.0 ! ! A27 A(9,8,10) 114.7222 -DE/DX = 0.0 ! ! A28 A(9,8,15) 115.3766 -DE/DX = 0.0 ! ! A29 A(9,8,16) 72.6841 -DE/DX = 0.0 ! ! A30 A(10,8,15) 84.8102 -DE/DX = 0.0 ! ! A31 A(10,8,16) 88.2652 -DE/DX = 0.0 ! ! A32 A(15,8,16) 45.6109 -DE/DX = 0.0 ! ! A33 A(1,11,6) 47.9548 -DE/DX = 0.0 ! ! A34 A(1,11,7) 49.9665 -DE/DX = 0.0 ! ! A35 A(1,11,12) 120.1673 -DE/DX = 0.0 ! ! A36 A(1,11,14) 90.111 -DE/DX = 0.0 ! ! A37 A(5,11,14) 109.953 -DE/DX = 0.0 ! ! A38 A(6,11,7) 43.7511 -DE/DX = 0.0 ! ! A39 A(6,11,12) 79.1041 -DE/DX = 0.0 ! ! A40 A(6,11,13) 76.1081 -DE/DX = 0.0 ! ! A41 A(6,11,14) 134.5235 -DE/DX = 0.0 ! ! A42 A(7,11,12) 73.6776 -DE/DX = 0.0 ! ! A43 A(7,11,13) 117.8487 -DE/DX = 0.0 ! ! A44 A(7,11,14) 98.718 -DE/DX = 0.0 ! ! A45 A(12,11,13) 115.2623 -DE/DX = 0.0 ! ! A46 A(12,11,14) 120.0054 -DE/DX = 0.0 ! ! A47 A(13,11,14) 120.0084 -DE/DX = 0.0 ! ! A48 A(3,14,9) 49.9796 -DE/DX = 0.0 ! ! A49 A(3,14,10) 47.9804 -DE/DX = 0.0 ! ! A50 A(3,14,11) 90.2023 -DE/DX = 0.0 ! ! A51 A(3,14,16) 120.1541 -DE/DX = 0.0 ! ! A52 A(8,14,11) 109.9312 -DE/DX = 0.0 ! ! A53 A(9,14,10) 43.7574 -DE/DX = 0.0 ! ! A54 A(9,14,11) 98.5567 -DE/DX = 0.0 ! ! A55 A(9,14,15) 118.0038 -DE/DX = 0.0 ! ! A56 A(9,14,16) 73.755 -DE/DX = 0.0 ! ! A57 A(10,14,11) 134.5257 -DE/DX = 0.0 ! ! A58 A(10,14,15) 76.3245 -DE/DX = 0.0 ! ! A59 A(10,14,16) 78.932 -DE/DX = 0.0 ! ! A60 A(11,14,15) 119.9916 -DE/DX = 0.0 ! ! A61 A(11,14,16) 120.0113 -DE/DX = 0.0 ! ! A62 A(15,14,16) 115.2527 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0146 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 169.9049 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 128.1231 -DE/DX = 0.0 ! ! D4 D(2,1,3,15) 107.867 -DE/DX = 0.0 ! ! D5 D(5,1,3,4) -169.9486 -DE/DX = 0.0 ! ! D6 D(5,1,3,8) -0.0291 -DE/DX = 0.0 ! ! D7 D(5,1,3,14) -41.8109 -DE/DX = 0.0 ! ! D8 D(5,1,3,15) -62.067 -DE/DX = 0.0 ! ! D9 D(11,1,3,4) -128.2033 -DE/DX = 0.0 ! ! D10 D(11,1,3,8) 41.7162 -DE/DX = 0.0 ! ! D11 D(11,1,3,14) -0.0656 -DE/DX = 0.0 ! ! D12 D(11,1,3,15) -20.3218 -DE/DX = 0.0 ! ! D13 D(13,1,3,4) -108.0159 -DE/DX = 0.0 ! ! D14 D(13,1,3,8) 61.9036 -DE/DX = 0.0 ! ! D15 D(13,1,3,14) 20.1218 -DE/DX = 0.0 ! ! D16 D(13,1,3,15) -0.1343 -DE/DX = 0.0 ! ! D17 D(2,1,5,6) -0.7067 -DE/DX = 0.0 ! ! D18 D(2,1,5,7) 155.6495 -DE/DX = 0.0 ! ! D19 D(2,1,5,12) -113.5916 -DE/DX = 0.0 ! ! D20 D(3,1,5,6) 169.101 -DE/DX = 0.0 ! ! D21 D(3,1,5,7) -34.5428 -DE/DX = 0.0 ! ! D22 D(3,1,5,12) 56.216 -DE/DX = 0.0 ! ! D23 D(2,1,11,6) 75.2325 -DE/DX = 0.0 ! ! D24 D(2,1,11,7) 134.3833 -DE/DX = 0.0 ! ! D25 D(2,1,11,12) 110.2871 -DE/DX = 0.0 ! ! D26 D(2,1,11,14) -124.2941 -DE/DX = 0.0 ! ! D27 D(3,1,11,6) -160.3447 -DE/DX = 0.0 ! ! D28 D(3,1,11,7) -101.1939 -DE/DX = 0.0 ! ! D29 D(3,1,11,12) -125.2901 -DE/DX = 0.0 ! ! D30 D(3,1,11,14) 0.1287 -DE/DX = 0.0 ! ! D31 D(1,3,8,9) 34.5323 -DE/DX = 0.0 ! ! D32 D(1,3,8,10) -169.129 -DE/DX = 0.0 ! ! D33 D(1,3,8,16) -56.4443 -DE/DX = 0.0 ! ! D34 D(4,3,8,9) -155.675 -DE/DX = 0.0 ! ! D35 D(4,3,8,10) 0.6638 -DE/DX = 0.0 ! ! D36 D(4,3,8,16) 113.3484 -DE/DX = 0.0 ! ! D37 D(1,3,14,9) 101.1588 -DE/DX = 0.0 ! ! D38 D(1,3,14,10) 160.3002 -DE/DX = 0.0 ! ! D39 D(1,3,14,11) 0.1288 -DE/DX = 0.0 ! ! D40 D(1,3,14,16) 125.6146 -DE/DX = 0.0 ! ! D41 D(4,3,14,9) -134.4266 -DE/DX = 0.0 ! ! D42 D(4,3,14,10) -75.2852 -DE/DX = 0.0 ! ! D43 D(4,3,14,11) 124.5434 -DE/DX = 0.0 ! ! D44 D(4,3,14,16) -109.9708 -DE/DX = 0.0 ! ! D45 D(11,5,13,1) 111.2446 -DE/DX = 0.0 ! ! D46 D(14,8,15,3) -111.5019 -DE/DX = 0.0 ! ! D47 D(1,11,14,3) -0.0663 -DE/DX = 0.0 ! ! D48 D(1,11,14,8) -23.4113 -DE/DX = 0.0 ! ! D49 D(1,11,14,9) -49.5419 -DE/DX = 0.0 ! ! D50 D(1,11,14,10) -20.7661 -DE/DX = 0.0 ! ! D51 D(1,11,14,15) 79.8826 -DE/DX = 0.0 ! ! D52 D(1,11,14,16) -125.668 -DE/DX = 0.0 ! ! D53 D(5,11,14,3) 23.1506 -DE/DX = 0.0 ! ! D54 D(5,11,14,8) -0.1944 -DE/DX = 0.0 ! ! D55 D(5,11,14,9) -26.325 -DE/DX = 0.0 ! ! D56 D(5,11,14,10) 2.4508 -DE/DX = 0.0 ! ! D57 D(5,11,14,15) 103.0996 -DE/DX = 0.0 ! ! D58 D(5,11,14,16) -102.4511 -DE/DX = 0.0 ! ! D59 D(6,11,14,3) 20.3076 -DE/DX = 0.0 ! ! D60 D(6,11,14,8) -3.0374 -DE/DX = 0.0 ! ! D61 D(6,11,14,9) -29.168 -DE/DX = 0.0 ! ! D62 D(6,11,14,10) -0.3922 -DE/DX = 0.0 ! ! D63 D(6,11,14,15) 100.2566 -DE/DX = 0.0 ! ! D64 D(6,11,14,16) -105.294 -DE/DX = 0.0 ! ! D65 D(7,11,14,3) 49.3575 -DE/DX = 0.0 ! ! D66 D(7,11,14,8) 26.0125 -DE/DX = 0.0 ! ! D67 D(7,11,14,9) -0.1181 -DE/DX = 0.0 ! ! D68 D(7,11,14,10) 28.6577 -DE/DX = 0.0 ! ! D69 D(7,11,14,15) 129.3065 -DE/DX = 0.0 ! ! D70 D(7,11,14,16) -76.2441 -DE/DX = 0.0 ! ! D71 D(12,11,14,3) 125.484 -DE/DX = 0.0 ! ! D72 D(12,11,14,8) 102.1391 -DE/DX = 0.0 ! ! D73 D(12,11,14,9) 76.0084 -DE/DX = 0.0 ! ! D74 D(12,11,14,10) 104.7842 -DE/DX = 0.0 ! ! D75 D(12,11,14,15) -154.567 -DE/DX = 0.0 ! ! D76 D(12,11,14,16) -0.1176 -DE/DX = 0.0 ! ! D77 D(13,11,14,3) -80.012 -DE/DX = 0.0 ! ! D78 D(13,11,14,8) -103.357 -DE/DX = 0.0 ! ! D79 D(13,11,14,9) -129.4876 -DE/DX = 0.0 ! ! D80 D(13,11,14,10) -100.7118 -DE/DX = 0.0 ! ! D81 D(13,11,14,15) -0.063 -DE/DX = 0.0 ! ! D82 D(13,11,14,16) 154.3864 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251594 -0.706450 -0.300249 2 1 0 1.829571 -1.233634 -1.076191 3 6 0 1.260046 0.691206 -0.299977 4 1 0 1.844530 1.211722 -1.075532 5 6 0 0.384155 -1.416888 0.507266 6 1 0 0.264639 -2.500120 0.366358 7 1 0 0.100904 -1.048284 1.505079 8 6 0 0.400710 1.411556 0.507508 9 1 0 0.112593 1.045496 1.504907 10 1 0 0.294337 2.496293 0.367670 11 6 0 -1.459926 -0.682375 -0.236197 12 1 0 -1.999192 -1.227242 0.552991 13 1 0 -1.319686 -1.235245 -1.176302 14 6 0 -1.450395 0.700442 -0.239063 15 1 0 -1.301514 1.247148 -1.181460 16 1 0 -1.983675 1.256079 0.546719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101846 0.000000 3 C 1.397682 2.152180 0.000000 4 H 2.152213 2.445402 1.101836 0.000000 5 C 1.381758 2.151778 2.421341 3.398167 0.000000 6 H 2.153067 2.476680 3.408724 4.284025 1.098877 7 H 2.167982 3.112169 2.761823 3.848040 1.100786 8 C 2.421245 3.398055 1.381809 2.151875 2.828493 9 H 2.761382 3.847664 2.167897 3.112219 2.670649 10 H 3.408815 4.284161 2.153296 2.477106 3.916701 11 C 2.712383 3.439515 3.047792 3.900194 2.119641 12 H 3.401008 4.160974 3.876936 4.834753 2.391317 13 H 2.767412 3.150848 3.336791 4.001258 2.402180 14 C 3.046938 3.898668 2.711141 3.437676 2.899253 15 H 3.333383 3.996130 2.765443 3.148026 3.576362 16 H 3.877608 4.834600 3.399662 4.157983 3.571124 6 7 8 9 10 6 H 0.000000 7 H 1.852383 0.000000 8 C 3.916587 2.671301 0.000000 9 H 3.727037 2.093813 1.100826 0.000000 10 H 4.996502 3.727619 1.098874 1.852337 0.000000 11 C 2.577090 2.366880 2.898208 2.913725 3.680492 12 H 2.603840 2.312769 3.567191 3.245168 4.377138 13 H 2.547507 3.040203 3.577783 3.800274 4.348942 14 C 3.681233 2.916608 2.118877 2.367155 2.576295 15 H 4.346331 3.801747 2.403583 3.042521 2.550864 16 H 4.381379 3.251771 2.389770 2.314478 2.599909 11 12 13 14 15 11 C 0.000000 12 H 1.100231 0.000000 13 H 1.099604 1.858023 0.000000 14 C 1.382853 2.155109 2.154620 0.000000 15 H 2.154455 3.101239 2.482465 1.099620 0.000000 16 H 2.155197 2.483378 3.101029 1.100261 1.857963 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256392 0.696960 -0.286850 2 1 0 -1.846301 1.219518 -1.056919 3 6 0 -1.254432 -0.700721 -0.286043 4 1 0 -1.843041 -1.225881 -1.055321 5 6 0 -0.385934 1.414156 0.511390 6 1 0 -0.275958 2.498191 0.368901 7 1 0 -0.089606 1.048067 1.506326 8 6 0 -0.381421 -1.414334 0.512709 9 1 0 -0.085703 -1.045742 1.506947 10 1 0 -0.268430 -2.498304 0.372122 11 6 0 1.455750 0.693093 -0.250941 12 1 0 1.999105 1.242273 0.532433 13 1 0 1.301648 1.244530 -1.189716 14 6 0 1.456488 -0.689758 -0.253265 15 1 0 1.301911 -1.237931 -1.193891 16 1 0 2.002018 -1.241097 0.527117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769995 3.8575768 2.4536211 ********************************************************************** 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 -- -1.36471 -1.17084 -1.10552 -0.89138 -0.80931 Alpha occ. eigenvalues -- -0.68408 -0.61836 -0.58401 -0.53129 -0.51042 Alpha occ. eigenvalues -- -0.49730 -0.46889 -0.45570 -0.43859 -0.42472 Alpha occ. eigenvalues -- -0.32498 -0.32395 Alpha virt. eigenvalues -- 0.02318 0.03376 0.10688 0.15320 0.15509 Alpha virt. eigenvalues -- 0.16101 0.16359 0.16857 0.16979 0.18788 Alpha virt. eigenvalues -- 0.18948 0.19150 0.20521 0.20548 0.20737 Alpha virt. eigenvalues -- 0.21907 0.22259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165083 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878510 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165081 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878496 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169228 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897603 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.890046 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169097 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890088 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897589 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212283 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895431 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 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 0.891978 0.000000 0.000000 0.000000 14 C 0.000000 4.212075 0.000000 0.000000 15 H 0.000000 0.000000 0.892050 0.000000 16 H 0.000000 0.000000 0.000000 0.895361 Mulliken atomic charges: 1 1 C -0.165083 2 H 0.121490 3 C -0.165081 4 H 0.121504 5 C -0.169228 6 H 0.102397 7 H 0.109954 8 C -0.169097 9 H 0.109912 10 H 0.102411 11 C -0.212283 12 H 0.104569 13 H 0.108022 14 C -0.212075 15 H 0.107950 16 H 0.104639 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043593 3 C -0.043578 5 C 0.043123 8 C 0.043226 11 C 0.000308 14 C 0.000513 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5462 Y= -0.0002 Z= 0.1268 Tot= 0.5607 N-N= 1.421972473900D+02 E-N=-2.403622697086D+02 KE=-2.140079968200D+01 1|1|UNPC-CHWS-279|FTS|RAM1|ZDO|C6H10|AM5310|06-Dec-2012|0||# opt=(ts,m odredundant,noeigen) freq am1 geom=connectivity||Title Card Required|| 0,1|C,1.2515940313,-0.7064503104,-0.3002493532|H,1.8295711601,-1.23363 42677,-1.0761908254|C,1.2600459985,0.6912063113,-0.2999774222|H,1.8445 300736,1.2117220054,-1.0755320168|C,0.3841545742,-1.4168882873,0.50726 6113|H,0.2646393926,-2.5001201109,0.3663580776|H,0.1009043188,-1.04828 42147,1.5050788904|C,0.400709566,1.4115563007,0.5075077108|H,0.1125927 017,1.0454957516,1.5049071866|H,0.2943370723,2.4962932199,0.3676695826 |C,-1.4599255107,-0.6823749217,-0.2361973874|H,-1.9991918845,-1.227242 3651,0.5529914998|H,-1.3196855807,-1.2352452039,-1.1763019314|C,-1.450 3947074,0.7004422231,-0.2390629856|H,-1.3015142629,1.2471478646,-1.181 4603481|H,-1.9836749431,1.2560790053,0.5467192093||Version=EM64W-G09Re vC.01|State=1-A|HF=0.1116554|RMSD=4.801e-009|RMSF=5.044e-005|Dipole=-0 .2143379,0.0017125,0.0521328|PG=C01 [X(C6H10)]||@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 13:51:10 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: H:\3rd year labs\computational\module 3\week 4\transition state\trial_d_semiimperical.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2515940313,-0.7064503104,-0.3002493532 H,0,1.8295711601,-1.2336342677,-1.0761908254 C,0,1.2600459985,0.6912063113,-0.2999774222 H,0,1.8445300736,1.2117220054,-1.0755320168 C,0,0.3841545742,-1.4168882873,0.507266113 H,0,0.2646393926,-2.5001201109,0.3663580776 H,0,0.1009043188,-1.0482842147,1.5050788904 C,0,0.400709566,1.4115563007,0.5075077108 H,0,0.1125927017,1.0454957516,1.5049071866 H,0,0.2943370723,2.4962932199,0.3676695826 C,0,-1.4599255107,-0.6823749217,-0.2361973874 H,0,-1.9991918845,-1.2272423651,0.5529914998 H,0,-1.3196855807,-1.2352452039,-1.1763019314 C,0,-1.4503947074,0.7004422231,-0.2390629856 H,0,-1.3015142629,1.2471478646,-1.1814603481 H,0,-1.9836749431,1.2560790053,0.5467192093 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3977 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.7124 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.7674 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3818 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.7111 calculate D2E/DX2 analytically ! ! R9 R(3,15) 2.7654 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.1008 calculate D2E/DX2 analytically ! ! R12 R(5,11) 2.1196 calculate D2E/DX2 analytically ! ! R13 R(5,12) 2.3913 calculate D2E/DX2 analytically ! ! R14 R(5,13) 2.4022 calculate D2E/DX2 analytically ! ! R15 R(6,11) 2.5771 calculate D2E/DX2 analytically ! ! R16 R(7,11) 2.3669 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.1008 calculate D2E/DX2 analytically ! ! R18 R(8,10) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(8,14) 2.1189 calculate D2E/DX2 analytically ! ! R20 R(8,15) 2.4036 calculate D2E/DX2 analytically ! ! R21 R(8,16) 2.3898 calculate D2E/DX2 analytically ! ! R22 R(9,14) 2.3672 calculate D2E/DX2 analytically ! ! R23 R(10,14) 2.5763 calculate D2E/DX2 analytically ! ! R24 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R25 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R26 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R27 R(14,15) 1.0996 calculate D2E/DX2 analytically ! ! R28 R(14,16) 1.1003 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3861 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6604 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 123.0426 calculate D2E/DX2 analytically ! ! A4 A(2,1,13) 99.9638 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 121.1867 calculate D2E/DX2 analytically ! ! A6 A(3,1,11) 89.8375 calculate D2E/DX2 analytically ! ! A7 A(3,1,13) 101.3473 calculate D2E/DX2 analytically ! ! A8 A(1,3,4) 118.3899 calculate D2E/DX2 analytically ! ! A9 A(1,3,8) 121.1749 calculate D2E/DX2 analytically ! ! A10 A(1,3,14) 89.849 calculate D2E/DX2 analytically ! ! A11 A(1,3,15) 101.266 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.666 calculate D2E/DX2 analytically ! ! A13 A(4,3,14) 122.9927 calculate D2E/DX2 analytically ! ! A14 A(4,3,15) 99.9057 calculate D2E/DX2 analytically ! ! A15 A(1,5,6) 120.0115 calculate D2E/DX2 analytically ! ! A16 A(1,5,7) 121.2728 calculate D2E/DX2 analytically ! ! A17 A(1,5,12) 126.5901 calculate D2E/DX2 analytically ! ! A18 A(6,5,7) 114.7296 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 88.4087 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 84.6941 calculate D2E/DX2 analytically ! ! A21 A(7,5,12) 72.5215 calculate D2E/DX2 analytically ! ! A22 A(7,5,13) 115.3063 calculate D2E/DX2 analytically ! ! A23 A(12,5,13) 45.6114 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 121.2571 calculate D2E/DX2 analytically ! ! A25 A(3,8,10) 120.029 calculate D2E/DX2 analytically ! ! A26 A(3,8,16) 126.5956 calculate D2E/DX2 analytically ! ! A27 A(9,8,10) 114.7222 calculate D2E/DX2 analytically ! ! A28 A(9,8,15) 115.3766 calculate D2E/DX2 analytically ! ! A29 A(9,8,16) 72.6841 calculate D2E/DX2 analytically ! ! A30 A(10,8,15) 84.8102 calculate D2E/DX2 analytically ! ! A31 A(10,8,16) 88.2652 calculate D2E/DX2 analytically ! ! A32 A(15,8,16) 45.6109 calculate D2E/DX2 analytically ! ! A33 A(1,11,6) 47.9548 calculate D2E/DX2 analytically ! ! A34 A(1,11,7) 49.9665 calculate D2E/DX2 analytically ! ! A35 A(1,11,12) 120.1673 calculate D2E/DX2 analytically ! ! A36 A(1,11,14) 90.111 calculate D2E/DX2 analytically ! ! A37 A(5,11,14) 109.953 calculate D2E/DX2 analytically ! ! A38 A(6,11,7) 43.7511 calculate D2E/DX2 analytically ! ! A39 A(6,11,12) 79.1041 calculate D2E/DX2 analytically ! ! A40 A(6,11,13) 76.1081 calculate D2E/DX2 analytically ! ! A41 A(6,11,14) 134.5235 calculate D2E/DX2 analytically ! ! A42 A(7,11,12) 73.6776 calculate D2E/DX2 analytically ! ! A43 A(7,11,13) 117.8487 calculate D2E/DX2 analytically ! ! A44 A(7,11,14) 98.718 calculate D2E/DX2 analytically ! ! A45 A(12,11,13) 115.2623 calculate D2E/DX2 analytically ! ! A46 A(12,11,14) 120.0054 calculate D2E/DX2 analytically ! ! A47 A(13,11,14) 120.0084 calculate D2E/DX2 analytically ! ! A48 A(3,14,9) 49.9796 calculate D2E/DX2 analytically ! ! A49 A(3,14,10) 47.9804 calculate D2E/DX2 analytically ! ! A50 A(3,14,11) 90.2023 calculate D2E/DX2 analytically ! ! A51 A(3,14,16) 120.1541 calculate D2E/DX2 analytically ! ! A52 A(8,14,11) 109.9312 calculate D2E/DX2 analytically ! ! A53 A(9,14,10) 43.7574 calculate D2E/DX2 analytically ! ! A54 A(9,14,11) 98.5567 calculate D2E/DX2 analytically ! ! A55 A(9,14,15) 118.0038 calculate D2E/DX2 analytically ! ! A56 A(9,14,16) 73.755 calculate D2E/DX2 analytically ! ! A57 A(10,14,11) 134.5257 calculate D2E/DX2 analytically ! ! A58 A(10,14,15) 76.3245 calculate D2E/DX2 analytically ! ! A59 A(10,14,16) 78.932 calculate D2E/DX2 analytically ! ! A60 A(11,14,15) 119.9916 calculate D2E/DX2 analytically ! ! A61 A(11,14,16) 120.0113 calculate D2E/DX2 analytically ! ! A62 A(15,14,16) 115.2527 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0146 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 169.9049 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 128.1231 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,15) 107.867 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,4) -169.9486 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,8) -0.0291 calculate D2E/DX2 analytically ! ! D7 D(5,1,3,14) -41.8109 calculate D2E/DX2 analytically ! ! D8 D(5,1,3,15) -62.067 calculate D2E/DX2 analytically ! ! D9 D(11,1,3,4) -128.2033 calculate D2E/DX2 analytically ! ! D10 D(11,1,3,8) 41.7162 calculate D2E/DX2 analytically ! ! D11 D(11,1,3,14) -0.0656 calculate D2E/DX2 analytically ! ! D12 D(11,1,3,15) -20.3218 calculate D2E/DX2 analytically ! ! D13 D(13,1,3,4) -108.0159 calculate D2E/DX2 analytically ! ! D14 D(13,1,3,8) 61.9036 calculate D2E/DX2 analytically ! ! D15 D(13,1,3,14) 20.1218 calculate D2E/DX2 analytically ! ! D16 D(13,1,3,15) -0.1343 calculate D2E/DX2 analytically ! ! D17 D(2,1,5,6) -0.7067 calculate D2E/DX2 analytically ! ! D18 D(2,1,5,7) 155.6495 calculate D2E/DX2 analytically ! ! D19 D(2,1,5,12) -113.5916 calculate D2E/DX2 analytically ! ! D20 D(3,1,5,6) 169.101 calculate D2E/DX2 analytically ! ! D21 D(3,1,5,7) -34.5428 calculate D2E/DX2 analytically ! ! D22 D(3,1,5,12) 56.216 calculate D2E/DX2 analytically ! ! D23 D(2,1,11,6) 75.2325 calculate D2E/DX2 analytically ! ! D24 D(2,1,11,7) 134.3833 calculate D2E/DX2 analytically ! ! D25 D(2,1,11,12) 110.2871 calculate D2E/DX2 analytically ! ! D26 D(2,1,11,14) -124.2941 calculate D2E/DX2 analytically ! ! D27 D(3,1,11,6) -160.3447 calculate D2E/DX2 analytically ! ! D28 D(3,1,11,7) -101.1939 calculate D2E/DX2 analytically ! ! D29 D(3,1,11,12) -125.2901 calculate D2E/DX2 analytically ! ! D30 D(3,1,11,14) 0.1287 calculate D2E/DX2 analytically ! ! D31 D(1,3,8,9) 34.5323 calculate D2E/DX2 analytically ! ! D32 D(1,3,8,10) -169.129 calculate D2E/DX2 analytically ! ! D33 D(1,3,8,16) -56.4443 calculate D2E/DX2 analytically ! ! D34 D(4,3,8,9) -155.675 calculate D2E/DX2 analytically ! ! D35 D(4,3,8,10) 0.6638 calculate D2E/DX2 analytically ! ! D36 D(4,3,8,16) 113.3484 calculate D2E/DX2 analytically ! ! D37 D(1,3,14,9) 101.1588 calculate D2E/DX2 analytically ! ! D38 D(1,3,14,10) 160.3002 calculate D2E/DX2 analytically ! ! D39 D(1,3,14,11) 0.1288 calculate D2E/DX2 analytically ! ! D40 D(1,3,14,16) 125.6146 calculate D2E/DX2 analytically ! ! D41 D(4,3,14,9) -134.4266 calculate D2E/DX2 analytically ! ! D42 D(4,3,14,10) -75.2852 calculate D2E/DX2 analytically ! ! D43 D(4,3,14,11) 124.5434 calculate D2E/DX2 analytically ! ! D44 D(4,3,14,16) -109.9708 calculate D2E/DX2 analytically ! ! D45 D(11,5,13,1) 111.2446 calculate D2E/DX2 analytically ! ! D46 D(14,8,15,3) -111.5019 calculate D2E/DX2 analytically ! ! D47 D(1,11,14,3) -0.0663 calculate D2E/DX2 analytically ! ! D48 D(1,11,14,8) -23.4113 calculate D2E/DX2 analytically ! ! D49 D(1,11,14,9) -49.5419 calculate D2E/DX2 analytically ! ! D50 D(1,11,14,10) -20.7661 calculate D2E/DX2 analytically ! ! D51 D(1,11,14,15) 79.8826 calculate D2E/DX2 analytically ! ! D52 D(1,11,14,16) -125.668 calculate D2E/DX2 analytically ! ! D53 D(5,11,14,3) 23.1506 calculate D2E/DX2 analytically ! ! D54 D(5,11,14,8) -0.1944 calculate D2E/DX2 analytically ! ! D55 D(5,11,14,9) -26.325 calculate D2E/DX2 analytically ! ! D56 D(5,11,14,10) 2.4508 calculate D2E/DX2 analytically ! ! D57 D(5,11,14,15) 103.0996 calculate D2E/DX2 analytically ! ! D58 D(5,11,14,16) -102.4511 calculate D2E/DX2 analytically ! ! D59 D(6,11,14,3) 20.3076 calculate D2E/DX2 analytically ! ! D60 D(6,11,14,8) -3.0374 calculate D2E/DX2 analytically ! ! D61 D(6,11,14,9) -29.168 calculate D2E/DX2 analytically ! ! D62 D(6,11,14,10) -0.3922 calculate D2E/DX2 analytically ! ! D63 D(6,11,14,15) 100.2566 calculate D2E/DX2 analytically ! ! D64 D(6,11,14,16) -105.294 calculate D2E/DX2 analytically ! ! D65 D(7,11,14,3) 49.3575 calculate D2E/DX2 analytically ! ! D66 D(7,11,14,8) 26.0125 calculate D2E/DX2 analytically ! ! D67 D(7,11,14,9) -0.1181 calculate D2E/DX2 analytically ! ! D68 D(7,11,14,10) 28.6577 calculate D2E/DX2 analytically ! ! D69 D(7,11,14,15) 129.3065 calculate D2E/DX2 analytically ! ! D70 D(7,11,14,16) -76.2441 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,3) 125.484 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,8) 102.1391 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,9) 76.0084 calculate D2E/DX2 analytically ! ! D74 D(12,11,14,10) 104.7842 calculate D2E/DX2 analytically ! ! D75 D(12,11,14,15) -154.567 calculate D2E/DX2 analytically ! ! D76 D(12,11,14,16) -0.1176 calculate D2E/DX2 analytically ! ! D77 D(13,11,14,3) -80.012 calculate D2E/DX2 analytically ! ! D78 D(13,11,14,8) -103.357 calculate D2E/DX2 analytically ! ! D79 D(13,11,14,9) -129.4876 calculate D2E/DX2 analytically ! ! D80 D(13,11,14,10) -100.7118 calculate D2E/DX2 analytically ! ! D81 D(13,11,14,15) -0.063 calculate D2E/DX2 analytically ! ! D82 D(13,11,14,16) 154.3864 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251594 -0.706450 -0.300249 2 1 0 1.829571 -1.233634 -1.076191 3 6 0 1.260046 0.691206 -0.299977 4 1 0 1.844530 1.211722 -1.075532 5 6 0 0.384155 -1.416888 0.507266 6 1 0 0.264639 -2.500120 0.366358 7 1 0 0.100904 -1.048284 1.505079 8 6 0 0.400710 1.411556 0.507508 9 1 0 0.112593 1.045496 1.504907 10 1 0 0.294337 2.496293 0.367670 11 6 0 -1.459926 -0.682375 -0.236197 12 1 0 -1.999192 -1.227242 0.552991 13 1 0 -1.319686 -1.235245 -1.176302 14 6 0 -1.450395 0.700442 -0.239063 15 1 0 -1.301514 1.247148 -1.181460 16 1 0 -1.983675 1.256079 0.546719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101846 0.000000 3 C 1.397682 2.152180 0.000000 4 H 2.152213 2.445402 1.101836 0.000000 5 C 1.381758 2.151778 2.421341 3.398167 0.000000 6 H 2.153067 2.476680 3.408724 4.284025 1.098877 7 H 2.167982 3.112169 2.761823 3.848040 1.100786 8 C 2.421245 3.398055 1.381809 2.151875 2.828493 9 H 2.761382 3.847664 2.167897 3.112219 2.670649 10 H 3.408815 4.284161 2.153296 2.477106 3.916701 11 C 2.712383 3.439515 3.047792 3.900194 2.119641 12 H 3.401008 4.160974 3.876936 4.834753 2.391317 13 H 2.767412 3.150848 3.336791 4.001258 2.402180 14 C 3.046938 3.898668 2.711141 3.437676 2.899253 15 H 3.333383 3.996130 2.765443 3.148026 3.576362 16 H 3.877608 4.834600 3.399662 4.157983 3.571124 6 7 8 9 10 6 H 0.000000 7 H 1.852383 0.000000 8 C 3.916587 2.671301 0.000000 9 H 3.727037 2.093813 1.100826 0.000000 10 H 4.996502 3.727619 1.098874 1.852337 0.000000 11 C 2.577090 2.366880 2.898208 2.913725 3.680492 12 H 2.603840 2.312769 3.567191 3.245168 4.377138 13 H 2.547507 3.040203 3.577783 3.800274 4.348942 14 C 3.681233 2.916608 2.118877 2.367155 2.576295 15 H 4.346331 3.801747 2.403583 3.042521 2.550864 16 H 4.381379 3.251771 2.389770 2.314478 2.599909 11 12 13 14 15 11 C 0.000000 12 H 1.100231 0.000000 13 H 1.099604 1.858023 0.000000 14 C 1.382853 2.155109 2.154620 0.000000 15 H 2.154455 3.101239 2.482465 1.099620 0.000000 16 H 2.155197 2.483378 3.101029 1.100261 1.857963 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256392 0.696960 -0.286850 2 1 0 -1.846301 1.219518 -1.056919 3 6 0 -1.254432 -0.700721 -0.286043 4 1 0 -1.843041 -1.225881 -1.055321 5 6 0 -0.385934 1.414156 0.511390 6 1 0 -0.275958 2.498191 0.368901 7 1 0 -0.089606 1.048067 1.506326 8 6 0 -0.381421 -1.414334 0.512709 9 1 0 -0.085703 -1.045742 1.506947 10 1 0 -0.268430 -2.498304 0.372122 11 6 0 1.455750 0.693093 -0.250941 12 1 0 1.999105 1.242273 0.532433 13 1 0 1.301648 1.244530 -1.189716 14 6 0 1.456488 -0.689758 -0.253265 15 1 0 1.301911 -1.237931 -1.193891 16 1 0 2.002018 -1.241097 0.527117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769995 3.8575768 2.4536211 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 142.1972473900 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 checkpoint file: H:\3rd year labs\computational\module 3\week 4\transition state\trial_d_semiimperical.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = 0.111655388807 A.U. after 2 cycles Convg = 0.5992D-09 -V/T = 1.0052 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 electric field. with respect to dipole field. 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= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.38D-03 Max=3.76D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.60D-04 Max=8.24D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.13D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.38D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.23D-07 Max=1.30D-06 LinEq1: Iter= 8 NonCon= 15 RMS=3.51D-08 Max=2.37D-07 LinEq1: Iter= 9 NonCon= 0 RMS=6.64D-09 Max=6.21D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.36471 -1.17084 -1.10552 -0.89138 -0.80931 Alpha occ. eigenvalues -- -0.68408 -0.61836 -0.58401 -0.53129 -0.51042 Alpha occ. eigenvalues -- -0.49730 -0.46889 -0.45570 -0.43859 -0.42472 Alpha occ. eigenvalues -- -0.32498 -0.32395 Alpha virt. eigenvalues -- 0.02318 0.03376 0.10688 0.15320 0.15509 Alpha virt. eigenvalues -- 0.16101 0.16359 0.16857 0.16979 0.18788 Alpha virt. eigenvalues -- 0.18948 0.19150 0.20521 0.20548 0.20737 Alpha virt. eigenvalues -- 0.21907 0.22259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165083 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878510 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165081 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878496 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169228 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897603 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.890046 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169097 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890088 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897589 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212283 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895431 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 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 0.891978 0.000000 0.000000 0.000000 14 C 0.000000 4.212075 0.000000 0.000000 15 H 0.000000 0.000000 0.892050 0.000000 16 H 0.000000 0.000000 0.000000 0.895361 Mulliken atomic charges: 1 1 C -0.165083 2 H 0.121490 3 C -0.165081 4 H 0.121504 5 C -0.169228 6 H 0.102397 7 H 0.109954 8 C -0.169097 9 H 0.109912 10 H 0.102411 11 C -0.212283 12 H 0.104569 13 H 0.108022 14 C -0.212075 15 H 0.107950 16 H 0.104639 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043593 3 C -0.043578 5 C 0.043123 8 C 0.043226 11 C 0.000308 14 C 0.000513 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168778 2 H 0.101562 3 C -0.168995 4 H 0.101622 5 C -0.033209 6 H 0.067396 7 H 0.044967 8 C -0.033016 9 H 0.044889 10 H 0.067453 11 C -0.129154 12 H 0.064512 13 H 0.052522 14 C -0.128811 15 H 0.052335 16 H 0.064667 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067215 2 H 0.000000 3 C -0.067373 4 H 0.000000 5 C 0.079154 6 H 0.000000 7 H 0.000000 8 C 0.079326 9 H 0.000000 10 H 0.000000 11 C -0.012120 12 H 0.000000 13 H 0.000000 14 C -0.011809 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5462 Y= -0.0002 Z= 0.1268 Tot= 0.5607 N-N= 1.421972473900D+02 E-N=-2.403622697105D+02 KE=-2.140079968189D+01 Exact polarizability: 66.771 -0.009 74.364 8.407 0.009 41.003 Approx polarizability: 55.351 -0.002 63.272 7.317 0.014 28.348 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -955.9180 -4.8096 -3.9437 -0.0034 0.0070 0.0324 Low frequencies --- 6.0408 147.0135 246.6475 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -955.9180 147.0133 246.6474 Red. masses -- 6.2232 1.9528 4.8537 Frc consts -- 3.3505 0.0249 0.1740 IR Inten -- 5.5772 0.2692 0.3411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 2 1 -0.12 0.05 0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 3 6 -0.03 0.09 -0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 4 1 -0.11 -0.05 0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 5 6 0.31 -0.09 -0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 6 1 0.08 -0.05 -0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 7 1 -0.27 0.08 0.16 0.10 -0.12 0.02 0.07 -0.14 -0.02 8 6 0.31 0.09 -0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 9 1 -0.27 -0.08 0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 10 1 0.08 0.05 -0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 11 6 -0.29 0.13 0.12 -0.06 0.02 -0.17 0.02 0.23 0.03 12 1 0.21 -0.06 -0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 13 1 0.22 -0.06 -0.09 -0.21 -0.23 -0.29 0.19 0.27 0.02 14 6 -0.29 -0.13 0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 15 1 0.22 0.06 -0.08 0.21 -0.23 0.29 -0.20 0.27 -0.02 16 1 0.21 0.06 -0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 4 5 6 A A A Frequencies -- 272.3735 389.7681 422.1512 Red. masses -- 2.8242 2.8263 2.0667 Frc consts -- 0.1234 0.2530 0.2170 IR Inten -- 0.4644 0.0439 2.5013 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.09 0.10 0.00 0.06 -0.11 -0.03 0.12 2 1 0.38 0.02 -0.23 0.11 -0.12 -0.04 -0.39 0.00 0.35 3 6 0.17 0.00 -0.08 0.10 0.00 0.06 0.11 -0.03 -0.12 4 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 0.39 0.00 -0.35 5 6 -0.03 -0.03 0.16 -0.01 0.24 -0.05 0.04 0.00 -0.05 6 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 -0.09 0.01 -0.07 7 1 -0.12 -0.12 0.14 0.01 0.47 0.02 0.28 0.02 -0.12 8 6 -0.03 0.03 0.16 -0.01 -0.24 -0.05 -0.04 0.00 0.05 9 1 -0.12 0.12 0.14 0.02 -0.47 0.02 -0.28 0.02 0.12 10 1 -0.05 0.01 0.29 -0.08 -0.21 -0.33 0.09 0.01 0.07 11 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 0.13 0.02 -0.02 12 1 -0.03 0.00 -0.14 -0.07 -0.01 0.01 0.17 -0.04 -0.02 13 1 -0.25 0.00 -0.06 -0.05 -0.01 0.00 0.20 0.05 -0.02 14 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 -0.13 0.02 0.03 15 1 -0.25 0.00 -0.06 -0.05 0.01 0.00 -0.21 0.05 0.02 16 1 -0.03 -0.01 -0.14 -0.07 0.01 0.01 -0.17 -0.04 0.02 7 8 9 A A A Frequencies -- 506.0540 629.6964 685.2194 Red. masses -- 3.5476 2.0826 1.0991 Frc consts -- 0.5353 0.4865 0.3040 IR Inten -- 0.8429 0.5518 1.2836 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 2 1 0.25 -0.06 -0.26 -0.24 0.03 -0.06 0.03 0.00 0.00 3 6 -0.07 -0.02 0.09 0.11 0.11 0.12 0.01 0.00 0.02 4 1 -0.25 -0.07 0.26 0.24 0.03 0.06 0.03 0.00 0.00 5 6 -0.13 0.00 0.08 -0.01 -0.07 -0.07 0.00 0.00 0.01 6 1 -0.15 0.01 0.24 0.13 -0.05 0.31 0.00 0.00 0.05 7 1 -0.02 -0.18 -0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 8 6 0.13 0.00 -0.08 0.02 -0.07 0.07 0.00 0.00 0.01 9 1 0.02 -0.18 0.02 0.09 -0.48 0.19 -0.01 0.02 0.01 10 1 0.15 0.01 -0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 11 6 0.26 0.04 -0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 12 1 0.24 0.03 -0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 13 1 0.24 0.02 -0.10 0.03 0.01 0.00 0.48 0.11 -0.06 14 6 -0.26 0.04 0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 15 1 -0.24 0.02 0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 16 1 -0.24 0.03 0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 10 11 12 A A A Frequencies -- 729.5756 817.0284 876.0952 Red. masses -- 1.1434 1.2528 1.0230 Frc consts -- 0.3586 0.4927 0.4626 IR Inten -- 20.3648 0.3675 0.3596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 -0.07 0.02 0.03 -0.01 0.00 0.00 2 1 0.31 -0.03 -0.26 0.04 0.01 -0.07 0.03 0.00 -0.03 3 6 -0.05 0.00 0.04 0.07 0.02 -0.03 -0.01 0.00 0.00 4 1 0.31 0.03 -0.26 -0.04 0.01 0.07 0.03 0.00 -0.03 5 6 0.00 -0.03 0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 6 1 0.35 -0.11 -0.30 0.44 -0.13 -0.30 0.01 0.00 -0.02 7 1 -0.25 0.14 0.15 -0.36 0.12 0.18 0.04 0.01 -0.01 8 6 0.00 0.03 0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 9 1 -0.25 -0.14 0.15 0.36 0.12 -0.18 0.04 -0.01 -0.01 10 1 0.35 0.11 -0.30 -0.44 -0.13 0.30 0.01 0.00 -0.02 11 6 0.02 0.00 -0.02 0.04 0.01 -0.02 -0.01 0.00 -0.02 12 1 0.00 0.02 -0.02 0.04 0.03 -0.04 0.23 -0.42 0.13 13 1 -0.01 -0.01 -0.02 0.04 -0.02 -0.04 -0.09 0.42 0.26 14 6 0.02 0.00 -0.02 -0.04 0.01 0.02 -0.01 0.00 -0.02 15 1 -0.01 0.01 -0.02 -0.04 -0.01 0.03 -0.09 -0.42 0.26 16 1 0.00 -0.02 -0.02 -0.04 0.03 0.04 0.23 0.42 0.13 13 14 15 A A A Frequencies -- 916.6475 923.4148 938.3752 Red. masses -- 1.2103 1.1570 1.0717 Frc consts -- 0.5992 0.5813 0.5560 IR Inten -- 1.5654 29.8227 0.9364 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.05 0.01 -0.05 -0.01 0.00 -0.01 2 1 0.06 -0.02 -0.05 -0.38 0.05 0.32 -0.01 -0.02 -0.03 3 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 0.01 0.00 0.01 4 1 0.06 0.02 -0.05 -0.38 -0.05 0.32 0.01 -0.02 0.03 5 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 -0.01 6 1 0.34 -0.05 -0.02 0.36 -0.05 -0.13 0.01 -0.01 -0.04 7 1 0.33 -0.20 -0.19 -0.26 0.02 0.10 0.05 0.00 -0.02 8 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 0.01 9 1 0.33 0.20 -0.19 -0.26 -0.02 0.10 -0.06 0.00 0.03 10 1 0.33 0.05 -0.02 0.36 0.05 -0.13 -0.01 -0.01 0.03 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.02 0.00 0.05 12 1 -0.29 0.05 0.13 -0.07 -0.01 0.04 0.42 -0.03 -0.22 13 1 -0.28 0.00 0.09 -0.08 0.04 0.03 -0.49 0.04 0.14 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.02 0.00 -0.05 15 1 -0.27 0.00 0.09 -0.08 -0.04 0.03 0.49 0.04 -0.14 16 1 -0.29 -0.05 0.14 -0.07 0.01 0.04 -0.42 -0.03 0.22 16 17 18 A A A Frequencies -- 984.4378 992.5203 1046.7259 Red. masses -- 1.4592 1.2841 1.0829 Frc consts -- 0.8332 0.7453 0.6990 IR Inten -- 4.6202 2.4374 1.3631 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 0.01 0.00 0.00 2 1 -0.48 0.04 0.42 0.02 -0.13 -0.12 0.05 0.02 -0.02 3 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 4 1 0.48 0.05 -0.42 0.02 0.13 -0.12 -0.05 0.02 0.02 5 6 -0.02 0.01 0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 6 1 0.16 -0.02 -0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 7 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 8 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 9 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 10 1 -0.15 -0.02 0.06 0.27 -0.11 0.42 -0.27 -0.06 0.16 11 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 12 1 -0.01 0.02 0.00 0.12 -0.03 -0.06 -0.32 0.06 0.18 13 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 14 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 15 1 0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.10 16 1 0.01 0.02 0.00 0.12 0.03 -0.06 0.32 0.07 -0.18 19 20 21 A A A Frequencies -- 1088.4754 1100.6647 1101.2311 Red. masses -- 1.5759 1.2133 1.3508 Frc consts -- 1.1001 0.8660 0.9652 IR Inten -- 0.1035 33.7452 1.6669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.08 0.00 0.00 0.02 -0.02 0.04 -0.02 2 1 -0.01 0.21 0.02 0.01 -0.02 0.00 0.00 0.14 0.04 3 6 0.02 0.06 0.08 0.00 0.02 0.03 0.02 0.03 0.01 4 1 0.01 0.21 -0.02 0.01 0.07 -0.01 0.00 0.12 -0.04 5 6 -0.04 -0.09 0.05 0.07 -0.03 -0.05 0.04 -0.05 -0.01 6 1 -0.21 -0.11 -0.36 -0.34 0.04 0.12 -0.31 -0.01 -0.04 7 1 0.37 0.23 0.02 -0.38 0.09 0.13 -0.16 0.17 0.12 8 6 0.04 -0.09 -0.05 0.05 0.00 -0.04 -0.07 -0.06 0.03 9 1 -0.37 0.22 -0.02 -0.28 -0.01 0.07 0.31 0.19 -0.17 10 1 0.21 -0.11 0.36 -0.18 -0.04 0.13 0.43 0.01 -0.02 11 6 -0.04 0.01 0.01 0.06 -0.01 -0.03 0.07 -0.01 -0.02 12 1 0.12 -0.04 -0.06 -0.36 0.11 0.18 -0.20 0.08 0.09 13 1 0.20 -0.01 -0.04 -0.40 0.11 0.12 -0.22 0.01 0.05 14 6 0.04 0.01 -0.01 0.03 0.00 -0.02 -0.09 -0.02 0.03 15 1 -0.19 -0.01 0.04 -0.28 -0.10 0.09 0.38 0.06 -0.10 16 1 -0.12 -0.04 0.06 -0.25 -0.07 0.12 0.34 0.12 -0.16 22 23 24 A A A Frequencies -- 1170.5806 1208.2523 1268.0078 Red. masses -- 1.4781 1.1966 1.1693 Frc consts -- 1.1933 1.0293 1.1077 IR Inten -- 0.0787 0.2397 0.4088 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 2 1 0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 3 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 4 1 -0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 5 6 -0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 6 1 0.01 0.00 -0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 7 1 0.07 -0.03 -0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 8 6 0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 9 1 -0.07 -0.03 0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 10 1 -0.02 0.00 0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 11 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.13 0.47 -0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 13 1 0.03 -0.45 -0.15 -0.03 0.01 0.01 0.01 0.00 0.00 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.03 -0.45 0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 16 1 0.13 0.47 0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 25 26 27 A A A Frequencies -- 1353.7761 1370.9416 1393.1370 Red. masses -- 1.1958 1.2503 1.1026 Frc consts -- 1.2912 1.3845 1.2608 IR Inten -- 0.0222 0.4120 0.7333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.04 -0.05 0.05 -0.05 -0.03 -0.03 -0.03 2 1 -0.09 -0.13 -0.10 -0.14 -0.18 -0.13 0.03 0.13 0.03 3 6 -0.04 -0.02 -0.04 -0.05 -0.05 -0.05 0.03 -0.03 0.03 4 1 -0.09 0.13 -0.10 -0.14 0.18 -0.13 -0.03 0.13 -0.03 5 6 0.02 0.02 0.04 0.04 0.00 0.04 -0.02 -0.02 -0.03 6 1 0.10 0.03 0.11 0.08 0.04 0.22 0.22 0.03 0.40 7 1 0.16 0.19 0.06 0.15 0.36 0.14 0.13 0.40 0.10 8 6 0.02 -0.02 0.04 0.04 0.00 0.04 0.02 -0.02 0.03 9 1 0.16 -0.19 0.06 0.15 -0.36 0.14 -0.13 0.40 -0.10 10 1 0.10 -0.03 0.11 0.08 -0.04 0.22 -0.22 0.02 -0.40 11 6 0.01 0.06 0.00 0.01 -0.02 -0.01 0.00 -0.03 0.00 12 1 -0.08 0.39 -0.16 -0.02 -0.25 0.17 -0.02 0.17 -0.12 13 1 0.07 0.39 0.17 -0.11 -0.26 -0.12 0.07 0.16 0.10 14 6 0.01 -0.06 0.00 0.01 0.02 -0.01 0.00 -0.03 0.00 15 1 0.07 -0.39 0.17 -0.11 0.26 -0.12 -0.07 0.16 -0.09 16 1 -0.08 -0.39 -0.16 -0.02 0.25 0.17 0.02 0.17 0.12 28 29 30 A A A Frequencies -- 1395.6601 1484.1821 1540.5915 Red. masses -- 1.1156 1.8367 3.7942 Frc consts -- 1.2804 2.3838 5.3058 IR Inten -- 0.2935 0.9823 3.6719 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.06 -0.07 0.05 -0.01 -0.20 -0.01 2 1 -0.02 -0.06 -0.02 0.09 0.07 0.12 0.11 0.05 0.05 3 6 -0.01 0.01 -0.02 0.06 0.07 0.05 -0.01 0.20 -0.01 4 1 0.02 -0.06 0.02 0.09 -0.07 0.12 0.11 -0.05 0.05 5 6 0.01 0.01 0.01 -0.08 -0.08 -0.11 -0.06 0.04 0.01 6 1 -0.10 -0.01 -0.17 0.21 -0.03 0.43 0.21 0.00 0.09 7 1 -0.08 -0.18 -0.04 0.02 0.42 0.07 0.19 -0.03 -0.08 8 6 -0.01 0.01 -0.01 -0.08 0.08 -0.11 -0.06 -0.04 0.01 9 1 0.08 -0.18 0.04 0.03 -0.42 0.07 0.19 0.03 -0.08 10 1 0.10 -0.01 0.17 0.21 0.03 0.43 0.21 0.00 0.09 11 6 -0.01 -0.06 0.00 -0.02 -0.05 0.01 0.06 0.28 -0.02 12 1 -0.03 0.36 -0.27 0.05 0.04 -0.10 -0.08 -0.11 0.33 13 1 0.16 0.37 0.22 0.08 0.04 0.04 -0.28 -0.12 -0.18 14 6 0.01 -0.06 0.00 -0.02 0.05 0.01 0.06 -0.28 -0.02 15 1 -0.16 0.37 -0.22 0.08 -0.04 0.04 -0.28 0.12 -0.18 16 1 0.03 0.36 0.27 0.05 -0.04 -0.10 -0.09 0.11 0.33 31 32 33 A A A Frequencies -- 1689.9405 1720.2393 3144.5538 Red. masses -- 6.6526 8.8636 1.0977 Frc consts -- 11.1940 15.4538 6.3955 IR Inten -- 3.8897 0.0627 0.0030 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.21 0.22 0.13 0.43 0.12 0.00 0.00 0.00 2 1 -0.05 -0.36 0.01 -0.07 -0.01 0.01 0.05 -0.04 0.06 3 6 -0.23 0.21 -0.22 0.13 -0.43 0.12 0.00 0.00 0.00 4 1 0.05 -0.36 -0.01 -0.07 0.00 0.01 -0.05 -0.05 -0.07 5 6 -0.19 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 -0.01 0.01 6 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 0.01 0.09 -0.01 7 1 -0.07 0.21 -0.09 -0.12 0.18 0.01 -0.05 0.06 -0.17 8 6 0.20 -0.19 0.20 -0.09 0.15 -0.12 0.00 -0.01 -0.01 9 1 0.06 0.21 0.09 -0.12 -0.18 0.01 0.05 0.06 0.17 10 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 -0.01 0.09 0.01 11 6 -0.01 0.01 0.01 -0.02 0.31 0.01 -0.02 0.00 -0.06 12 1 0.05 -0.02 -0.02 0.13 -0.03 0.14 0.24 0.26 0.34 13 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.19 0.06 -0.24 0.37 14 6 0.01 0.01 -0.01 -0.02 -0.31 0.01 0.02 0.00 0.06 15 1 -0.01 -0.01 0.01 -0.03 0.03 -0.18 -0.06 -0.24 -0.37 16 1 -0.05 -0.03 0.02 0.13 0.03 0.14 -0.25 0.26 -0.34 34 35 36 A A A Frequencies -- 3148.9413 3150.4777 3174.0666 Red. masses -- 1.0937 1.0915 1.1083 Frc consts -- 6.3899 6.3832 6.5788 IR Inten -- 3.0330 0.7867 7.7406 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 2 1 -0.13 0.12 -0.17 -0.19 0.17 -0.25 0.04 -0.04 0.05 3 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 4 1 -0.14 -0.13 -0.19 0.18 0.16 0.23 0.03 0.03 0.04 5 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 6 1 -0.04 -0.29 0.02 -0.04 -0.29 0.02 0.01 0.05 -0.01 7 1 0.15 -0.17 0.51 0.14 -0.16 0.48 0.00 0.00 -0.01 8 6 -0.01 -0.04 -0.05 0.01 0.03 0.04 0.00 0.00 0.00 9 1 0.16 0.19 0.54 -0.13 -0.15 -0.43 0.00 0.00 -0.02 10 1 -0.04 0.31 0.02 0.03 -0.26 -0.02 0.01 -0.05 -0.01 11 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.03 0.01 0.06 12 1 -0.03 -0.03 -0.04 0.08 0.09 0.11 -0.28 -0.30 -0.40 13 1 -0.01 0.02 -0.03 0.02 -0.08 0.12 -0.05 0.22 -0.32 14 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.06 15 1 0.00 -0.01 -0.02 -0.02 -0.08 -0.13 -0.05 -0.21 -0.32 16 1 -0.02 0.02 -0.03 -0.09 0.09 -0.12 -0.29 0.31 -0.40 37 38 39 A A A Frequencies -- 3174.5357 3183.4102 3187.3530 Red. masses -- 1.0849 1.0857 1.0509 Frc consts -- 6.4418 6.4827 6.2904 IR Inten -- 12.2871 42.1886 18.3363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 2 1 0.33 -0.29 0.42 0.35 -0.31 0.45 0.04 -0.04 0.05 3 6 0.03 0.02 0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 4 1 -0.33 -0.29 -0.43 0.35 0.31 0.45 0.04 0.04 0.05 5 6 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 6 1 -0.03 -0.21 0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 7 1 0.08 -0.08 0.25 0.07 -0.07 0.22 0.02 -0.02 0.06 8 6 0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 9 1 -0.08 -0.08 -0.25 0.07 0.07 0.22 0.02 0.03 0.06 10 1 0.03 -0.21 -0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 12 1 0.01 0.01 0.01 0.04 0.04 0.06 -0.19 -0.18 -0.28 13 1 0.00 -0.02 0.03 -0.01 0.02 -0.04 0.09 -0.28 0.49 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 15 1 0.00 -0.01 -0.02 -0.01 -0.02 -0.04 0.09 0.28 0.50 16 1 0.00 0.00 0.00 0.04 -0.04 0.06 -0.19 0.18 -0.28 40 41 42 A A A Frequencies -- 3195.9544 3197.9124 3198.6153 Red. masses -- 1.0519 1.0551 1.0505 Frc consts -- 6.3302 6.3572 6.3323 IR Inten -- 2.3416 4.3341 40.6679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 -0.01 0.02 -0.02 0.02 -0.03 0.02 -0.02 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 5 6 -0.01 -0.03 -0.02 -0.01 -0.04 -0.02 -0.01 -0.02 -0.01 6 1 0.05 0.46 -0.07 0.06 0.60 -0.09 0.04 0.37 -0.05 7 1 0.07 -0.11 0.25 0.08 -0.12 0.29 0.06 -0.09 0.21 8 6 0.01 -0.03 0.02 -0.01 0.04 -0.02 0.01 -0.02 0.01 9 1 -0.07 -0.11 -0.25 0.08 0.13 0.29 -0.06 -0.08 -0.20 10 1 -0.05 0.46 0.07 0.07 -0.61 -0.09 -0.04 0.36 0.05 11 6 0.01 0.03 -0.01 0.00 -0.01 0.00 -0.01 -0.03 0.00 12 1 -0.14 -0.14 -0.21 0.04 0.04 0.05 0.19 0.18 0.28 13 1 0.05 -0.16 0.29 -0.01 0.03 -0.05 -0.06 0.20 -0.35 14 6 -0.01 0.03 0.01 0.00 0.01 0.00 0.01 -0.03 -0.01 15 1 -0.05 -0.16 -0.29 -0.01 -0.03 -0.06 0.06 0.19 0.34 16 1 0.14 -0.14 0.21 0.04 -0.04 0.06 -0.18 0.18 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.32383 467.84323 735.54192 X 0.99964 -0.00053 0.02693 Y 0.00053 1.00000 0.00005 Z -0.02693 -0.00004 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21006 0.18513 0.11776 Rotational constants (GHZ): 4.37700 3.85758 2.45362 1 imaginary frequencies ignored. Zero-point vibrational energy 371830.7 (Joules/Mol) 88.86968 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.52 354.87 391.88 560.79 607.38 (Kelvin) 728.10 905.99 985.88 1049.70 1175.52 1260.50 1318.85 1328.59 1350.11 1416.38 1428.01 1506.00 1566.07 1583.61 1584.42 1684.20 1738.40 1824.38 1947.78 1972.48 2004.41 2008.04 2135.40 2216.56 2431.44 2475.04 4524.31 4530.62 4532.83 4566.77 4567.44 4580.21 4585.88 4598.26 4601.08 4602.09 Zero-point correction= 0.141623 (Hartree/Particle) Thermal correction to Energy= 0.147800 Thermal correction to Enthalpy= 0.148744 Thermal correction to Gibbs Free Energy= 0.112362 Sum of electronic and zero-point Energies= 0.253278 Sum of electronic and thermal Energies= 0.259455 Sum of electronic and thermal Enthalpies= 0.260400 Sum of electronic and thermal Free Energies= 0.224017 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.746 23.884 76.573 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.968 17.922 10.990 Vibration 1 0.617 1.906 2.711 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207639D-51 -51.682692 -119.003795 Total V=0 0.287844D+14 13.459157 30.990854 Vib (Bot) 0.526856D-64 -64.278308 -148.006275 Vib (Bot) 1 0.138043D+01 0.140016 0.322398 Vib (Bot) 2 0.792548D+00 -0.100974 -0.232502 Vib (Bot) 3 0.708685D+00 -0.149547 -0.344345 Vib (Bot) 4 0.460687D+00 -0.336594 -0.775037 Vib (Bot) 5 0.415255D+00 -0.381685 -0.878863 Vib (Bot) 6 0.323025D+00 -0.490764 -1.130026 Vib (V=0) 0.730365D+01 0.863540 1.988374 Vib (V=0) 1 0.196820D+01 0.294068 0.677117 Vib (V=0) 2 0.143709D+01 0.157483 0.362618 Vib (V=0) 3 0.136731D+01 0.135868 0.312848 Vib (V=0) 4 0.117988D+01 0.071837 0.165410 Vib (V=0) 5 0.114995D+01 0.060679 0.139720 Vib (V=0) 6 0.109527D+01 0.039521 0.091000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134840D+06 5.129820 11.811846 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040707 0.000143882 0.000047681 2 1 -0.000040145 -0.000002331 -0.000009432 3 6 0.000014547 -0.000135894 0.000055027 4 1 -0.000039146 0.000005434 -0.000004820 5 6 -0.000033580 -0.000010816 0.000024342 6 1 0.000012070 -0.000001762 -0.000015188 7 1 0.000091000 -0.000001510 0.000021536 8 6 -0.000017283 -0.000001478 0.000014481 9 1 0.000079914 0.000011214 0.000009452 10 1 0.000030959 -0.000000571 -0.000037309 11 6 -0.000101471 0.000001110 -0.000066755 12 1 0.000003465 0.000023961 0.000002373 13 1 0.000046412 -0.000011659 -0.000016129 14 6 -0.000161215 -0.000006577 -0.000036897 15 1 0.000067073 0.000025067 -0.000000728 16 1 0.000006692 -0.000038070 0.000012365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161215 RMS 0.000050440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121188 RMS 0.000014953 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04421 0.00067 0.00482 0.00526 0.00613 Eigenvalues --- 0.00690 0.00825 0.01092 0.01202 0.01243 Eigenvalues --- 0.01283 0.01523 0.01524 0.01791 0.02003 Eigenvalues --- 0.02154 0.02192 0.02676 0.02884 0.03654 Eigenvalues --- 0.04158 0.04825 0.05227 0.05543 0.06881 Eigenvalues --- 0.06923 0.08188 0.08857 0.23922 0.24136 Eigenvalues --- 0.26917 0.27833 0.27999 0.28212 0.29506 Eigenvalues --- 0.29630 0.34891 0.35790 0.36567 0.45369 Eigenvalues --- 0.48333 0.68919 Eigenvectors required to have negative eigenvalues: R19 R12 R23 R15 D31 1 0.34007 0.33966 0.20257 0.20243 -0.17605 D21 R13 R21 D82 D75 1 0.17603 0.16353 0.16328 0.15641 -0.15595 Angle between quadratic step and forces= 72.11 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123415 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08219 -0.00001 0.00000 -0.00001 -0.00001 2.08218 R2 2.64124 -0.00012 0.00000 -0.00039 -0.00039 2.64085 R3 2.61114 0.00000 0.00000 0.00019 0.00020 2.61134 R4 5.12566 0.00000 0.00000 -0.00200 -0.00200 5.12366 R5 5.22965 0.00000 0.00000 -0.00444 -0.00444 5.22521 R6 2.08217 -0.00001 0.00000 0.00001 0.00001 2.08218 R7 2.61124 -0.00002 0.00000 0.00010 0.00010 2.61134 R8 5.12331 0.00000 0.00000 0.00035 0.00034 5.12366 R9 5.22593 0.00000 0.00000 -0.00073 -0.00073 5.22520 R10 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R11 2.08018 -0.00001 0.00000 -0.00004 -0.00004 2.08015 R12 4.00554 0.00001 0.00000 -0.00071 -0.00071 4.00483 R13 4.51893 0.00001 0.00000 -0.00091 -0.00091 4.51803 R14 4.53946 0.00001 0.00000 -0.00006 -0.00006 4.53940 R15 4.87000 0.00000 0.00000 -0.00109 -0.00109 4.86891 R16 4.47276 0.00005 0.00000 0.00352 0.00352 4.47628 R17 2.08026 -0.00002 0.00000 -0.00011 -0.00011 2.08015 R18 2.07657 0.00000 0.00000 0.00002 0.00002 2.07659 R19 4.00410 0.00001 0.00000 0.00073 0.00073 4.00483 R20 4.54211 0.00000 0.00000 -0.00271 -0.00271 4.53940 R21 4.51601 0.00001 0.00000 0.00202 0.00202 4.51803 R22 4.47327 0.00004 0.00000 0.00300 0.00300 4.47628 R23 4.86849 0.00001 0.00000 0.00042 0.00042 4.86891 R24 2.07913 -0.00001 0.00000 -0.00002 -0.00002 2.07911 R25 2.07795 0.00001 0.00000 0.00006 0.00006 2.07801 R26 2.61321 -0.00002 0.00000 0.00011 0.00011 2.61333 R27 2.07798 0.00001 0.00000 0.00003 0.00003 2.07801 R28 2.07919 -0.00001 0.00000 -0.00008 -0.00008 2.07911 A1 2.06623 0.00000 0.00000 0.00012 0.00012 2.06635 A2 2.08847 -0.00001 0.00000 -0.00027 -0.00027 2.08820 A3 2.14750 -0.00002 0.00000 -0.00174 -0.00174 2.14576 A4 1.74470 -0.00002 0.00000 -0.00199 -0.00199 1.74271 A5 2.11511 0.00001 0.00000 -0.00004 -0.00004 2.11507 A6 1.56796 0.00001 0.00000 0.00015 0.00015 1.56811 A7 1.76884 0.00001 0.00000 -0.00050 -0.00050 1.76835 A8 2.06629 0.00000 0.00000 0.00005 0.00005 2.06635 A9 2.11490 0.00001 0.00000 0.00016 0.00016 2.11507 A10 1.56816 0.00001 0.00000 -0.00005 -0.00005 1.56811 A11 1.76743 0.00001 0.00000 0.00092 0.00092 1.76834 A12 2.08857 -0.00001 0.00000 -0.00036 -0.00036 2.08820 A13 2.14663 -0.00002 0.00000 -0.00087 -0.00087 2.14576 A14 1.74368 -0.00002 0.00000 -0.00098 -0.00098 1.74271 A15 2.09460 0.00000 0.00000 -0.00022 -0.00022 2.09438 A16 2.11661 -0.00002 0.00000 -0.00046 -0.00046 2.11615 A17 2.20941 -0.00001 0.00000 -0.00048 -0.00049 2.20893 A18 2.00241 0.00002 0.00000 0.00024 0.00024 2.00265 A19 1.54302 0.00000 0.00000 -0.00116 -0.00116 1.54186 A20 1.47819 -0.00001 0.00000 0.00061 0.00061 1.47880 A21 1.26574 0.00003 0.00000 0.00311 0.00311 1.26885 A22 2.01247 0.00003 0.00000 0.00259 0.00259 2.01506 A23 0.79607 0.00000 0.00000 0.00017 0.00017 0.79624 A24 2.11634 -0.00001 0.00000 -0.00019 -0.00019 2.11615 A25 2.09490 -0.00001 0.00000 -0.00052 -0.00052 2.09438 A26 2.20951 -0.00001 0.00000 -0.00058 -0.00058 2.20893 A27 2.00228 0.00002 0.00000 0.00037 0.00037 2.00265 A28 2.01370 0.00002 0.00000 0.00136 0.00136 2.01506 A29 1.26858 0.00002 0.00000 0.00027 0.00028 1.26885 A30 1.48022 -0.00001 0.00000 -0.00141 -0.00141 1.47881 A31 1.54052 0.00001 0.00000 0.00134 0.00134 1.54186 A32 0.79606 0.00000 0.00000 0.00018 0.00018 0.79624 A33 0.83697 0.00000 0.00000 0.00027 0.00027 0.83724 A34 0.87208 -0.00001 0.00000 -0.00007 -0.00007 0.87201 A35 2.09731 0.00000 0.00000 0.00037 0.00037 2.09768 A36 1.57273 -0.00001 0.00000 0.00075 0.00075 1.57348 A37 1.91904 -0.00001 0.00000 -0.00020 -0.00020 1.91884 A38 0.76360 0.00000 0.00000 -0.00005 -0.00005 0.76355 A39 1.38063 0.00001 0.00000 -0.00100 -0.00100 1.37962 A40 1.32834 0.00000 0.00000 0.00104 0.00104 1.32937 A41 2.34788 -0.00001 0.00000 0.00005 0.00005 2.34793 A42 1.28592 0.00001 0.00000 0.00119 0.00119 1.28711 A43 2.05685 -0.00001 0.00000 0.00026 0.00026 2.05711 A44 1.72295 -0.00001 0.00000 -0.00135 -0.00135 1.72161 A45 2.01171 0.00001 0.00000 0.00029 0.00029 2.01199 A46 2.09449 0.00000 0.00000 -0.00025 -0.00025 2.09424 A47 2.09454 0.00000 0.00000 0.00001 0.00001 2.09455 A48 0.87231 -0.00001 0.00000 -0.00030 -0.00030 0.87201 A49 0.83742 -0.00001 0.00000 -0.00018 -0.00018 0.83724 A50 1.57433 -0.00001 0.00000 -0.00084 -0.00084 1.57348 A51 2.09708 0.00000 0.00000 0.00060 0.00060 2.09768 A52 1.91866 -0.00001 0.00000 0.00018 0.00018 1.91884 A53 0.76371 0.00000 0.00000 -0.00016 -0.00016 0.76355 A54 1.72014 -0.00001 0.00000 0.00147 0.00146 1.72160 A55 2.05955 -0.00002 0.00000 -0.00244 -0.00244 2.05711 A56 1.28727 0.00001 0.00000 -0.00016 -0.00015 1.28711 A57 2.34792 -0.00001 0.00000 0.00002 0.00001 2.34793 A58 1.33211 -0.00002 0.00000 -0.00273 -0.00273 1.32938 A59 1.37762 0.00002 0.00000 0.00200 0.00200 1.37962 A60 2.09425 0.00001 0.00000 0.00031 0.00030 2.09455 A61 2.09459 -0.00001 0.00000 -0.00035 -0.00035 2.09424 A62 2.01154 0.00001 0.00000 0.00045 0.00045 2.01199 D1 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D2 2.96540 -0.00001 0.00000 -0.00073 -0.00074 2.96466 D3 2.23617 -0.00001 0.00000 -0.00081 -0.00081 2.23536 D4 1.88263 -0.00001 0.00000 -0.00032 -0.00032 1.88232 D5 -2.96616 0.00001 0.00000 0.00150 0.00150 -2.96467 D6 -0.00051 0.00000 0.00000 0.00051 0.00051 0.00000 D7 -0.72974 -0.00001 0.00000 0.00043 0.00043 -0.72931 D8 -1.08327 -0.00001 0.00000 0.00092 0.00093 -1.08235 D9 -2.23757 0.00001 0.00000 0.00221 0.00221 -2.23536 D10 0.72808 0.00001 0.00000 0.00122 0.00122 0.72931 D11 -0.00115 0.00000 0.00000 0.00114 0.00114 0.00000 D12 -0.35468 0.00000 0.00000 0.00164 0.00164 -0.35304 D13 -1.88523 0.00001 0.00000 0.00291 0.00291 -1.88232 D14 1.08042 0.00001 0.00000 0.00192 0.00192 1.08234 D15 0.35119 0.00000 0.00000 0.00184 0.00184 0.35303 D16 -0.00234 0.00000 0.00000 0.00234 0.00234 0.00000 D17 -0.01233 0.00001 0.00000 0.00110 0.00110 -0.01123 D18 2.71660 -0.00001 0.00000 -0.00008 -0.00008 2.71651 D19 -1.98255 0.00001 0.00000 0.00360 0.00360 -1.97895 D20 2.95137 0.00000 0.00000 -0.00011 -0.00012 2.95125 D21 -0.60289 -0.00001 0.00000 -0.00130 -0.00130 -0.60419 D22 0.98115 0.00000 0.00000 0.00238 0.00238 0.98353 D23 1.31305 -0.00001 0.00000 0.00081 0.00081 1.31386 D24 2.34543 0.00000 0.00000 0.00066 0.00066 2.34609 D25 1.92487 0.00001 0.00000 -0.00212 -0.00212 1.92275 D26 -2.16934 0.00000 0.00000 -0.00174 -0.00174 -2.17108 D27 -2.79854 0.00000 0.00000 0.00031 0.00031 -2.79824 D28 -1.76617 0.00000 0.00000 0.00016 0.00016 -1.76601 D29 -2.18673 0.00001 0.00000 -0.00262 -0.00262 -2.18935 D30 0.00225 0.00000 0.00000 -0.00224 -0.00224 0.00000 D31 0.60270 0.00001 0.00000 0.00148 0.00148 0.60419 D32 -2.95186 0.00000 0.00000 0.00060 0.00060 -2.95126 D33 -0.98514 0.00000 0.00000 0.00160 0.00160 -0.98354 D34 -2.71704 0.00001 0.00000 0.00052 0.00052 -2.71652 D35 0.01158 -0.00001 0.00000 -0.00036 -0.00036 0.01123 D36 1.97830 0.00000 0.00000 0.00064 0.00064 1.97895 D37 1.76555 0.00000 0.00000 0.00045 0.00045 1.76601 D38 2.79777 0.00001 0.00000 0.00047 0.00047 2.79823 D39 0.00225 0.00000 0.00000 -0.00224 -0.00224 0.00000 D40 2.19239 -0.00002 0.00000 -0.00303 -0.00303 2.18936 D41 -2.34619 0.00000 0.00000 0.00010 0.00010 -2.34609 D42 -1.31398 0.00001 0.00000 0.00011 0.00011 -1.31386 D43 2.17369 0.00000 0.00000 -0.00260 -0.00260 2.17109 D44 -1.91935 -0.00002 0.00000 -0.00339 -0.00339 -1.92274 D45 1.94158 0.00000 0.00000 0.00238 0.00238 1.94396 D46 -1.94607 0.00001 0.00000 0.00211 0.00211 -1.94397 D47 -0.00116 0.00000 0.00000 0.00116 0.00116 0.00000 D48 -0.40860 0.00000 0.00000 0.00207 0.00207 -0.40653 D49 -0.86467 0.00001 0.00000 0.00180 0.00181 -0.86286 D50 -0.36244 0.00002 0.00000 0.00405 0.00405 -0.35839 D51 1.39422 -0.00001 0.00000 0.00002 0.00003 1.39424 D52 -2.19332 0.00001 0.00000 0.00117 0.00117 -2.19215 D53 0.40405 0.00000 0.00000 0.00247 0.00247 0.40652 D54 -0.00339 0.00000 0.00000 0.00339 0.00339 -0.00001 D55 -0.45946 0.00001 0.00000 0.00312 0.00312 -0.45634 D56 0.04277 0.00001 0.00000 0.00537 0.00537 0.04814 D57 1.79943 -0.00001 0.00000 0.00134 0.00134 1.80077 D58 -1.78811 0.00001 0.00000 0.00248 0.00249 -1.78562 D59 0.35443 -0.00001 0.00000 0.00394 0.00394 0.35837 D60 -0.05301 0.00000 0.00000 0.00485 0.00485 -0.04816 D61 -0.50908 0.00001 0.00000 0.00459 0.00459 -0.50449 D62 -0.00685 0.00001 0.00000 0.00683 0.00683 -0.00001 D63 1.74981 -0.00002 0.00000 0.00281 0.00281 1.75261 D64 -1.83773 0.00000 0.00000 0.00395 0.00395 -1.83378 D65 0.86145 -0.00001 0.00000 0.00141 0.00141 0.86286 D66 0.45400 -0.00001 0.00000 0.00233 0.00232 0.45633 D67 -0.00206 0.00000 0.00000 0.00206 0.00206 0.00000 D68 0.50017 0.00000 0.00000 0.00431 0.00430 0.50447 D69 2.25682 -0.00002 0.00000 0.00028 0.00028 2.25710 D70 -1.33071 0.00000 0.00000 0.00142 0.00142 -1.32929 D71 2.19011 -0.00001 0.00000 0.00203 0.00203 2.19214 D72 1.78266 -0.00001 0.00000 0.00295 0.00295 1.78561 D73 1.32660 0.00000 0.00000 0.00268 0.00268 1.32928 D74 1.82883 0.00001 0.00000 0.00493 0.00493 1.83376 D75 -2.69770 -0.00002 0.00000 0.00090 0.00090 -2.69680 D76 -0.00205 0.00000 0.00000 0.00205 0.00205 0.00000 D77 -1.39647 0.00001 0.00000 0.00223 0.00223 -1.39425 D78 -1.80392 0.00001 0.00000 0.00314 0.00314 -1.80078 D79 -2.25998 0.00002 0.00000 0.00287 0.00288 -2.25711 D80 -1.75775 0.00002 0.00000 0.00512 0.00512 -1.75263 D81 -0.00110 0.00000 0.00000 0.00110 0.00110 0.00000 D82 2.69455 0.00002 0.00000 0.00224 0.00224 2.69679 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.006087 0.001800 NO RMS Displacement 0.001234 0.001200 NO Predicted change in Energy=-7.434784D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-279|Freq|RAM1|ZDO|C6H10|AM5310|06-Dec-2012|0||#N Geom=Al lCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Requir ed||0,1|C,1.2515940313,-0.7064503104,-0.3002493532|H,1.8295711601,-1.2 336342677,-1.0761908254|C,1.2600459985,0.6912063113,-0.2999774222|H,1. 8445300736,1.2117220054,-1.0755320168|C,0.3841545742,-1.4168882873,0.5 07266113|H,0.2646393926,-2.5001201109,0.3663580776|H,0.1009043188,-1.0 482842147,1.5050788904|C,0.400709566,1.4115563007,0.5075077108|H,0.112 5927017,1.0454957516,1.5049071866|H,0.2943370723,2.4962932199,0.367669 5826|C,-1.4599255107,-0.6823749217,-0.2361973874|H,-1.9991918845,-1.22 72423651,0.5529914998|H,-1.3196855807,-1.2352452039,-1.1763019314|C,-1 .4503947074,0.7004422231,-0.2390629856|H,-1.3015142629,1.2471478646,-1 .1814603481|H,-1.9836749431,1.2560790053,0.5467192093||Version=EM64W-G 09RevC.01|State=1-A|HF=0.1116554|RMSD=5.992e-010|RMSF=5.044e-005|ZeroP oint=0.1416228|Thermal=0.1477999|Dipole=-0.2143379,0.0017125,0.0521328 |DipoleDeriv=-0.2168506,0.1239075,-0.1017548,-0.027179,-0.1395312,-0.0 556957,-0.0389974,0.0995457,-0.149951,0.1400154,-0.0414409,0.0130364,- 0.042469,0.0599113,0.0255453,-0.0015661,0.0232517,0.1047596,-0.2183956 ,-0.1234146,-0.1009469,0.0280172,-0.1383846,0.0569426,-0.0400405,-0.09 94123,-0.1502053,0.1411064,0.0404892,0.0126965,0.0415431,0.0589683,-0. 0257456,-0.0018965,-0.0232648,0.1047922,-0.0031484,0.0281508,0.0353972 ,-0.0096981,-0.0435678,-0.002391,0.0494995,-0.0547677,-0.0529101,0.061 2705,0.0265275,0.0259168,-0.0125473,0.1122362,-0.0261344,0.0142549,0.0 233086,0.02868,0.0627938,0.0138979,0.0054458,-0.0094968,-0.0125508,0.0 137572,0.014844,-0.0466344,0.0846578,-0.0031649,-0.0286947,0.0356494,0 .0096428,-0.0432105,0.0020765,0.0499174,0.0548544,-0.0526736,0.0625938 ,-0.0147501,0.0052341,0.0085285,-0.0125094,-0.0139002,0.0152493,0.0463 613,0.0845841,0.0612586,-0.0259573,0.0261507,0.0130856,0.112421,0.0258 625,0.0141077,-0.0234737,0.028678,-0.1996136,-0.1177952,-0.0127222,0.0 843293,-0.0726937,0.053193,-0.0673112,0.0272381,-0.1151559,0.1040916,- 0.0050214,0.0297015,0.0218809,0.0489941,-0.0199303,-0.0420113,-0.05103 97,0.0404509,0.0513863,-0.016301,0.0049841,0.003859,0.0469258,0.019899 2,0.0712713,0.0488192,0.0592535,-0.1986656,0.1198674,-0.0132026,-0.083 2186,-0.0730047,-0.0530967,-0.0665044,-0.0267809,-0.114762,0.0512718,0 .0160631,0.0044287,-0.003571,0.0462929,-0.019891,0.0704391,-0.0496799, 0.0594394,0.1039837,0.0044713,0.0299911,-0.0227047,0.0496989,0.0195089 ,-0.0411277,0.0516764,0.0403186|Polar=66.5942304,0.0449104,74.3641786, -8.6727515,0.0422977,41.1806656|HyperPolar=31.6875166,-0.1062906,4.180 8339,0.0161148,1.1187947,-0.063117,1.6906911,9.7066905,-0.0566488,4.35 16456|PG=C01 [X(C6H10)]|NImag=1||0.43204908,0.03960353,0.77240925,-0.2 9797450,-0.00449087,0.48039966,-0.11710726,0.06294352,0.09946478,0.122 12343,0.06699894,-0.09857011,-0.09202406,-0.07467388,0.12574694,0.0971 3994,-0.09614370,-0.17175660,-0.12855217,0.10345706,0.19101800,-0.0794 7026,-0.04637081,0.01723481,0.00187962,0.01721964,0.00381360,0.4314076 8,0.04274038,-0.37679581,-0.04827676,0.00980281,-0.02938749,-0.0051916 1,-0.03532770,0.77320804,0.01782176,0.04793689,-0.08894467,0.00410602, -0.02356615,0.00067894,-0.29792445,0.00807449,0.48019095,0.00155167,-0 .01016455,0.00438442,-0.00074492,0.00013095,-0.00102030,-0.11871685,-0 .06279222,0.10055160,0.12399805,-0.01759751,-0.02906505,0.02349912,-0. 00013093,-0.00075975,0.00014329,-0.06683095,-0.09709631,0.09083525,0.0 7478685,0.12403781,0.00387137,0.00513946,0.00069182,-0.00102270,-0.000 13112,-0.00035394,0.09829098,0.09497279,-0.17164110,-0.12977859,-0.101 91793,0.19086108,-0.18129994,-0.02494278,0.12544777,-0.00849297,-0.007 72784,0.02524564,0.03599382,-0.13702407,-0.03316414,0.00623606,0.00115 111,0.00464488,0.21469103,-0.15510717,-0.18974390,0.13706459,0.0045524 5,0.00736536,-0.00340996,-0.02918832,-0.06249046,0.02855689,0.00052628 ,-0.00349811,0.00007925,0.18579172,0.64624171,0.17604148,0.12083332,-0 .22918095,0.02454603,0.01009114,-0.01971646,0.00279904,0.03570357,0.00 674682,0.00202746,-0.00068871,0.00178008,-0.25546063,-0.04209249,0.569 90980,-0.00304269,-0.02643476,0.00216298,-0.00158301,-0.00011211,-0.00 117766,0.00087448,0.00031883,0.00597843,-0.00000927,-0.00071798,-0.000 11177,-0.03731590,-0.02679149,-0.00247924,0.04044356,-0.00965500,-0.02 442127,0.00452738,0.00014899,0.00009596,0.00059163,-0.00204625,-0.0006 0785,-0.00008203,0.00005894,-0.00022017,0.00003793,-0.03247224,-0.3072 1904,-0.03638639,0.03977001,0.35204710,0.00532776,0.01899966,0.0021771 5,-0.00071789,0.00058075,-0.00075320,0.00322408,0.00138187,0.00124823, -0.00016162,0.00029508,-0.00009225,-0.00180759,-0.03862766,-0.04375937 ,-0.00495004,0.03915105,0.04805020,-0.01494568,-0.01238571,0.03068475, 0.00164712,-0.00153898,0.00371318,-0.00581382,0.01169237,0.00309432,-0 .00050721,0.00004699,-0.00043628,-0.03074448,0.02204157,0.05943723,0.0 0534630,0.00014243,0.00111417,0.05820013,-0.00363390,0.01249607,0.0115 0312,-0.00229731,-0.00087811,-0.00016007,0.00181823,-0.00441183,-0.000 73016,-0.00009365,0.00007090,-0.00015817,0.01734203,-0.07019401,-0.082 59482,0.00543759,-0.01515604,-0.02559717,-0.02169084,0.08216616,0.0114 5344,-0.00899707,-0.02100835,0.00186963,0.00086705,0.00069760,-0.00252 215,0.00626485,0.00134780,-0.00009531,-0.00009295,-0.00008883,0.078878 46,-0.08489832,-0.26227700,0.00289963,-0.00928217,-0.00615993,-0.07943 710,0.09213949,0.30058048,0.03795353,0.13585519,-0.03347343,0.00622625 ,-0.00127245,0.00464940,-0.17924077,0.02475611,0.12379950,-0.00848359, 0.00790962,0.02527599,-0.11696368,-0.00170025,0.00864468,0.00176642,-0 .00056179,0.00086287,0.01173797,-0.00409915,0.00630787,0.21036550,0.02 799680,-0.06446388,-0.02817273,-0.00064485,-0.00347677,-0.00013798,0.1 5492685,-0.19171298,-0.13841553,-0.00437272,0.00732868,0.00312318,0.00 305847,-0.00477393,-0.00340350,0.00075889,-0.00009746,0.00014800,-0.00 068095,-0.00166617,0.00029729,-0.18040061,0.65067237,0.00243642,-0.035 61631,0.00667126,0.00203989,0.00065979,0.00178163,0.17472709,-0.122953 06,-0.22915992,0.02442930,-0.01036875,-0.01969190,0.00852434,0.0033044 6,-0.00414713,-0.00027887,0.00007062,-0.00013749,-0.00082852,0.0021204 7,-0.00008990,-0.25534419,0.04512647,0.56953212,-0.00596415,-0.0116494 6,0.00309096,-0.00050716,-0.00004025,-0.00043472,-0.01476287,0.0126600 2,0.03055123,0.00169008,0.00150822,0.00371563,0.01176813,0.00052231,-0 .00086491,-0.00006578,0.00005925,0.00003520,-0.00088775,0.00054418,-0. 00061625,-0.03133227,-0.02260709,0.06052421,0.05880246,-0.00179258,-0. 00423895,0.00068571,0.00009986,0.00007009,0.00016260,0.00396351,0.0122 9400,-0.01184494,0.00226489,-0.00092313,0.00011455,0.00392554,-0.00172 560,-0.00211491,-0.00001303,0.00011950,0.00009925,-0.00056358,-0.00282 566,0.00079788,-0.01792383,-0.06986018,0.08202249,0.02207449,0.0818184 0,-0.00259547,-0.00623627,0.00134307,-0.00009493,0.00009421,-0.0000894 3,0.01157561,0.00887770,-0.02099647,0.00186144,-0.00088923,0.00069958, 0.00630354,-0.00037674,-0.00009992,-0.00013266,-0.00002610,-0.00006734 ,-0.00062651,-0.00078858,-0.00024373,0.07994948,0.08407641,-0.26200351 ,-0.08061399,-0.09133335,0.30031509,0.00088475,-0.00035208,0.00598478, -0.00000193,0.00071644,-0.00011232,-0.00262326,0.02619320,0.00212905,- 0.00158058,0.00013142,-0.00118482,0.00177670,-0.00078230,-0.00028375,- 0.00008728,0.00011392,-0.00009174,-0.00006783,0.00001565,-0.00013333,- 0.03661308,0.02350609,-0.00201089,0.00527244,-0.00569783,0.00300979,0. 03954737,0.00202240,-0.00063187,0.00001172,-0.00006125,-0.00022745,-0. 00003649,0.00937910,-0.02481508,-0.00456389,-0.00012813,0.00009709,-0. 00057562,0.00054337,-0.00009562,-0.00006950,-0.00011322,-0.00004127,-0 .00013285,-0.00005778,0.00012016,0.00002741,0.02920266,-0.30797698,0.0 3615527,-0.00039607,-0.01511898,0.00923905,-0.03595583,0.35305070,0.00 320577,-0.00143015,0.00125649,-0.00016522,-0.00029223,-0.00009231,0.00 509207,-0.01905585,0.00216492,-0.00072624,-0.00057078,-0.00075390,0.00 087090,-0.00015937,-0.00014000,-0.00009051,0.00013420,-0.00001167,0.00 003328,-0.00009922,-0.00006790,-0.00129492,0.03838883,-0.04368994,0.00 142894,0.02557068,-0.00612682,-0.00545582,-0.03880426,0.04796224,-0.05 275726,-0.07565868,0.03356556,-0.00272168,0.00022771,-0.00242248,-0.02 982107,0.06531818,0.02487211,-0.00208594,-0.00022521,-0.00194466,0.099 11247,-0.00811108,-0.00347036,-0.00383352,0.00343284,-0.00158275,-0.01 742477,0.00510952,-0.01516888,0.07569926,-0.00644976,-0.00342404,-0.00 798272,-0.00266554,-0.00464701,-0.00251425,-0.00060831,-0.00126843,0.1 5284044,0.04271280,0.08925022,-0.03897308,0.00334004,-0.00048401,0.003 29310,0.03249822,-0.08741063,-0.03447314,0.00316946,0.00052646,0.00247 119,-0.12858010,-0.00599897,0.00069406,0.00895472,-0.00459484,0.004184 50,0.01368445,-0.00297637,0.00932012,-0.11808180,-0.00727332,0.0003151 7,0.01073187,0.00298345,0.00631232,0.00209929,0.00047789,0.00102623,0. 15029059,0.70884504,-0.01376688,-0.02793165,0.01383854,-0.00096646,0.0 0014418,-0.00115007,-0.00813901,0.02651003,0.01049059,-0.00101816,-0.0 0019786,-0.00073983,0.03898441,-0.00313963,-0.01282743,-0.00083597,0.0 0076335,0.00017169,-0.01383943,0.00361288,-0.01151676,0.02933704,-0.00 283956,-0.00117136,-0.00349448,-0.00123519,-0.00200365,-0.00103957,-0. 00029747,-0.00051641,-0.16300071,0.05493433,0.50850517,0.00380892,0.00 928884,-0.00443195,0.00039745,-0.00002030,0.00044188,0.00292952,-0.009 19963,-0.00338294,0.00035860,0.00008177,0.00025614,-0.02916616,0.00128 441,0.00196170,-0.00038577,0.00031534,0.00002584,-0.00107390,-0.000521 03,-0.00035127,-0.01088027,-0.00004083,0.00039742,0.00105716,0.0003100 8,0.00060403,0.00025293,0.00004930,0.00011561,-0.08805940,-0.08411813, 0.10518635,0.10989212,-0.00070448,-0.00144507,0.00071493,-0.00006193,0 .00000593,-0.00007986,-0.00025540,0.00146689,0.00042580,-0.00007955,-0 .00004425,-0.00000760,0.00283289,0.00090118,0.00001200,0.00035674,-0.0 0015081,-0.00000043,-0.00023264,0.00025575,-0.00019936,0.00183108,-0.0 0049830,0.00006560,-0.00012184,-0.00000196,-0.00005692,-0.00014860,-0. 00001878,-0.00009815,-0.06791942,-0.10081877,0.09283802,0.07739209,0.1 2779737,0.00139755,0.00322832,-0.00158863,0.00016783,-0.00003472,0.000 15020,0.00090261,-0.00347926,-0.00119093,0.00017252,0.00005185,0.00001 921,-0.00552790,0.00011153,0.00156333,0.00003261,-0.00007466,-0.000071 77,-0.00074081,-0.00014678,0.00012645,-0.00454515,-0.00011545,0.000056 83,0.00040860,0.00009847,0.00027735,0.00013718,0.00006304,0.00005379,0 .10112908,0.09106661,-0.18018105,-0.11469720,-0.11077719,0.20236358,0. 00285727,0.00874818,-0.00492603,0.00039655,-0.00002402,0.00026528,0.00 338305,-0.00846926,-0.00313853,0.00025947,0.00005229,0.00017574,-0.021 14167,0.00097793,-0.00995077,-0.00007651,0.00016323,-0.00023896,0.0005 2845,-0.00014326,0.00046195,-0.01089347,-0.00028347,0.00017511,0.00105 687,0.00025772,0.00057751,0.00024339,0.00005705,0.00011905,-0.02771399 ,0.00044947,0.03622780,0.00046273,0.00409868,0.01494497,0.03746096,-0. 00088687,-0.00125424,0.00069646,-0.00004060,0.00001993,-0.00005342,-0. 00022496,0.00144773,0.00056233,-0.00009642,-0.00003859,-0.00001507,0.0 0260546,0.00094077,0.00043999,0.00034982,-0.00019104,0.00034017,-0.000 07062,-0.00005750,-0.00010092,0.00191206,-0.00049526,-0.00008808,-0.00 013764,-0.00003725,-0.00007189,-0.00014549,-0.00003243,-0.00008386,0.0 1351984,-0.10310576,-0.11613436,-0.00173446,0.00672878,0.00782830,-0.0 1885254,0.13069279,0.00138324,0.00395184,-0.00171396,0.00009240,0.0000 0505,0.00013934,0.00166884,-0.00361475,-0.00143213,0.00007437,0.000006 33,0.00016408,-0.01342924,0.00084633,-0.00683133,-0.00018591,0.0003124 4,-0.00018474,0.00042819,-0.00009942,0.00021577,-0.00414920,-0.0000324 1,0.00013402,0.00045892,0.00016040,0.00019864,0.00005859,-0.00002013,0 .00004770,0.03997052,-0.12588216,-0.23979289,0.00800680,-0.00710405,-0 .02411582,-0.03765992,0.13550512,0.27240044,-0.03103995,-0.06609958,0. 02531049,-0.00213096,0.00025879,-0.00198256,-0.05248780,0.07746827,0.0 3408754,-0.00275948,-0.00020020,-0.00245941,0.07733955,0.00540999,-0.0 0355465,-0.00252677,0.00064193,-0.00127458,-0.00810795,0.00280818,-0.0 0472874,0.10105278,0.00683982,-0.00327537,-0.01761871,-0.00491593,-0.0 1528256,-0.00401127,-0.00345731,-0.00165592,-0.11505968,0.08358528,-0. 01268391,0.00974058,-0.01698924,0.00592104,0.01271472,0.00416864,0.003 69780,0.14929142,-0.03313689,-0.08622940,0.03414758,-0.00314482,0.0005 6297,-0.00245285,-0.04104982,0.08881448,0.03858063,-0.00330359,-0.0004 3949,-0.00325760,0.11699469,-0.00875543,-0.00044653,-0.00205050,0.0004 9113,-0.00100067,-0.01062217,0.00309350,-0.00625872,0.12737373,-0.0076 3732,-0.00042307,-0.01346352,-0.00273675,-0.00912175,-0.00898997,-0.00 446000,-0.00419162,-0.08796582,-0.42723404,-0.03159846,0.00648013,-0.0 3090232,0.01256162,0.01314232,-0.03137219,-0.00461824,-0.14333710,0.71 232103,-0.00840655,-0.02632255,0.01044334,-0.00101460,0.00021032,-0.00 073793,-0.01343411,0.02801171,0.01381164,-0.00096222,-0.00013137,-0.00 114305,0.02920578,0.00247895,-0.00122323,-0.00102445,0.00030758,-0.000 50932,-0.00346492,0.00126890,-0.00199318,0.03897050,0.00269601,-0.0127 8130,-0.01387495,-0.00343619,-0.01153951,-0.00086016,-0.00076498,0.000 16492,-0.01210711,0.03354719,-0.08490700,0.00657869,0.02463300,0.00189 636,0.00237688,-0.02902326,-0.00010881,-0.16383028,-0.05402152,0.50830 757,0.00346169,0.00838232,-0.00311407,0.00025788,-0.00005525,0.0001740 1,0.00273394,-0.00873336,-0.00491709,0.00039450,0.00001894,0.00026373, -0.01082563,0.00040314,0.00019216,0.00024202,-0.00005927,0.00011884,0. 00105138,-0.00027107,0.00057313,-0.02102371,-0.00071789,-0.00997875,0. 00051610,0.00013188,0.00045526,-0.00007602,-0.00015703,-0.00023674,0.0 1240943,-0.01364841,0.00279047,0.00338137,-0.00039179,0.00172599,-0.00 289326,0.00051719,-0.00113453,-0.02812942,-0.00156606,0.03807894,0.038 10168,0.00019878,0.00133859,-0.00052300,0.00009258,-0.00003885,0.00001 331,0.00084093,-0.00115344,-0.00063444,0.00003621,0.00001898,0.0000505 6,-0.00177625,-0.00047255,0.00008964,0.00014043,-0.00003298,0.00008163 ,0.00012435,-0.00003604,0.00006465,-0.00235109,0.00097530,-0.00034679, 0.00006087,-0.00006001,0.00009406,-0.00034355,-0.00018183,-0.00033368, -0.00478973,-0.03097779,0.02911977,0.00079835,-0.00307201,-0.00012486, -0.00048634,-0.00018761,-0.00006552,-0.01451564,-0.10184685,0.11498911 ,0.02010334,0.12897316,0.00170649,0.00357891,-0.00142493,0.00007380,-0 .00000708,0.00016370,0.00132060,-0.00394976,-0.00171166,0.00009129,-0. 00000616,0.00013831,-0.00412906,0.00008434,0.00013932,0.00005757,0.000 01967,0.00004695,0.00045651,-0.00016610,0.00019742,-0.01337924,-0.0006 9436,-0.00686325,0.00042284,0.00009228,0.00021409,-0.00018248,-0.00030 537,-0.00018205,0.00378305,0.00471592,-0.00026764,0.00071975,-0.000643 88,0.00071319,-0.00113729,0.00008312,0.00017511,0.04195421,0.12465966, -0.24074632,-0.03988523,-0.13431130,0.27348908,0.00306129,0.00923635,- 0.00341135,0.00036163,-0.00008734,0.00025900,0.00373561,-0.00940348,-0 .00446447,0.00039944,0.00001553,0.00044350,-0.01096933,0.00017068,0.00 041454,0.00025381,-0.00005249,0.00011638,0.00106229,-0.00032485,0.0006 0911,-0.02937284,-0.00088861,0.00188687,-0.00104160,0.00054403,-0.0003 4335,-0.00040197,-0.00031880,0.00002813,0.00991314,-0.00708896,0.00625 890,-0.00271566,0.00039367,-0.00142915,0.00335539,-0.00088327,0.000719 12,-0.08626659,0.08464063,0.10376897,0.00039798,0.00186663,0.00812717, 0.10822761,0.00023998,0.00136487,-0.00038857,0.00007547,-0.00004431,0. 00000484,0.00064865,-0.00135029,-0.00066367,0.00005711,0.00000524,0.00 007430,-0.00172315,-0.00048134,-0.00006803,0.00014660,-0.00002046,0.00 009718,0.00011151,-0.00000090,0.00005068,-0.00244880,0.00095619,-0.000 04311,0.00025431,0.00024297,0.00020715,-0.00036086,-0.00014504,-0.0000 0107,0.01649472,-0.03120877,-0.02454853,-0.00036580,-0.00020361,-0.000 25657,0.00031217,-0.00305808,0.00064902,0.06833458,-0.10366917,-0.0944 4258,-0.00395687,0.00675398,0.00685022,-0.07781990,0.13085870,0.000959 41,0.00350158,-0.00120452,0.00017333,-0.00005403,0.00002093,0.00137166 ,-0.00327741,-0.00160429,0.00016976,0.00003266,0.00015102,-0.00458832, 0.00017767,0.00006331,0.00013590,-0.00006465,0.00005317,0.00041146,-0. 00010423,0.00028066,-0.00561240,-0.00004448,0.00155966,-0.00073770,0.0 0016014,0.00012317,0.00003556,0.00007423,-0.00006878,0.00571694,-0.012 55325,0.00206780,-0.00143069,0.00027802,-0.00007185,0.00172683,0.00011 573,0.00070480,0.09975773,-0.09255759,-0.17893451,0.01489351,-0.008163 45,-0.02408110,-0.11298322,0.11247883,0.20094078||-0.00004071,-0.00014 388,-0.00004768,0.00004014,0.00000233,0.00000943,-0.00001455,0.0001358 9,-0.00005503,0.00003915,-0.00000543,0.00000482,0.00003358,0.00001082, -0.00002434,-0.00001207,0.00000176,0.00001519,-0.00009100,0.00000151,- 0.00002154,0.00001728,0.00000148,-0.00001448,-0.00007991,-0.00001121,- 0.00000945,-0.00003096,0.00000057,0.00003731,0.00010147,-0.00000111,0. 00006675,-0.00000346,-0.00002396,-0.00000237,-0.00004641,0.00001166,0. 00001613,0.00016121,0.00000658,0.00003690,-0.00006707,-0.00002507,0.00 000073,-0.00000669,0.00003807,-0.00001237|||@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 13:51:14 2012.