Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/54619/Gau-25375.inp -scrdir=/home/scan-user-1/run/54619/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 25376. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 8-Feb-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.675214.cx1b/rwf --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ chair_ts_opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.72849 2.07992 -1.50792 H -0.92925 1.05623 -1.24603 C 0.5909 2.51106 -1.47561 H 1.38858 1.84988 -1.19932 H 0.85078 3.5224 -1.72665 C -1.80622 2.88383 -1.85559 H -2.80822 2.50215 -1.86444 H -1.66611 3.91379 -2.12562 C -0.50173 4.71195 -0.18418 H -0.30674 5.70886 -0.5377 C 0.58291 3.93882 0.20765 H 1.58509 4.3174 0.16173 H 0.44859 2.93625 0.56845 C -1.82195 4.2824 -0.15026 H -2.62512 4.91927 -0.46503 H -2.07643 3.29701 0.19265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3888 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.5358 calculate D2E/DX2 analytically ! ! R5 R(1,16) 2.488 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0723 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,11) 2.2072 calculate D2E/DX2 analytically ! ! R9 R(3,13) 2.0927 calculate D2E/DX2 analytically ! ! R10 R(5,9) 2.3714 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.9967 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0723 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R14 R(6,14) 2.2055 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.1069 calculate D2E/DX2 analytically ! ! R16 R(8,9) 2.4004 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.0155 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.3884 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.3888 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.0723 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.0739 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0723 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8567 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8437 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 102.0446 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 101.4218 calculate D2E/DX2 analytically ! ! A5 A(3,1,6) 124.2996 calculate D2E/DX2 analytically ! ! A6 A(3,1,16) 110.3054 calculate D2E/DX2 analytically ! ! A7 A(6,1,13) 111.6991 calculate D2E/DX2 analytically ! ! A8 A(13,1,16) 61.7456 calculate D2E/DX2 analytically ! ! A9 A(1,3,4) 121.4289 calculate D2E/DX2 analytically ! ! A10 A(1,3,5) 121.1273 calculate D2E/DX2 analytically ! ! A11 A(1,3,11) 102.4259 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 117.4438 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 101.8323 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 85.6521 calculate D2E/DX2 analytically ! ! A15 A(5,3,13) 93.0637 calculate D2E/DX2 analytically ! ! A16 A(3,5,9) 100.505 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.412 calculate D2E/DX2 analytically ! ! A18 A(1,6,8) 121.1226 calculate D2E/DX2 analytically ! ! A19 A(1,6,14) 100.314 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 117.4654 calculate D2E/DX2 analytically ! ! A21 A(7,6,14) 103.0286 calculate D2E/DX2 analytically ! ! A22 A(7,6,16) 87.5919 calculate D2E/DX2 analytically ! ! A23 A(8,6,16) 94.1917 calculate D2E/DX2 analytically ! ! A24 A(6,8,9) 100.3006 calculate D2E/DX2 analytically ! ! A25 A(5,9,8) 65.4044 calculate D2E/DX2 analytically ! ! A26 A(5,9,10) 98.497 calculate D2E/DX2 analytically ! ! A27 A(5,9,14) 113.7612 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 97.487 calculate D2E/DX2 analytically ! ! A29 A(8,9,11) 114.9633 calculate D2E/DX2 analytically ! ! A30 A(10,9,11) 117.8567 calculate D2E/DX2 analytically ! ! A31 A(10,9,14) 117.8437 calculate D2E/DX2 analytically ! ! A32 A(11,9,14) 124.2996 calculate D2E/DX2 analytically ! ! A33 A(3,11,9) 98.4997 calculate D2E/DX2 analytically ! ! A34 A(3,11,12) 101.0895 calculate D2E/DX2 analytically ! ! A35 A(5,11,12) 84.6502 calculate D2E/DX2 analytically ! ! A36 A(5,11,13) 98.4848 calculate D2E/DX2 analytically ! ! A37 A(9,11,12) 121.4289 calculate D2E/DX2 analytically ! ! A38 A(9,11,13) 121.1273 calculate D2E/DX2 analytically ! ! A39 A(12,11,13) 117.4438 calculate D2E/DX2 analytically ! ! A40 A(1,13,11) 95.6367 calculate D2E/DX2 analytically ! ! A41 A(6,14,9) 99.8152 calculate D2E/DX2 analytically ! ! A42 A(6,14,15) 98.9166 calculate D2E/DX2 analytically ! ! A43 A(8,14,15) 83.0405 calculate D2E/DX2 analytically ! ! A44 A(8,14,16) 99.4078 calculate D2E/DX2 analytically ! ! A45 A(9,14,15) 121.412 calculate D2E/DX2 analytically ! ! A46 A(9,14,16) 121.1226 calculate D2E/DX2 analytically ! ! A47 A(15,14,16) 117.4654 calculate D2E/DX2 analytically ! ! A48 A(1,16,14) 95.8669 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.002 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.9648 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -112.38 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 179.9652 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0024 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 67.5872 calculate D2E/DX2 analytically ! ! D7 D(16,1,3,4) 115.7441 calculate D2E/DX2 analytically ! ! D8 D(16,1,3,5) -64.2187 calculate D2E/DX2 analytically ! ! D9 D(16,1,3,11) 3.3661 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 0.004 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) 179.9651 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,14) 112.3144 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,7) -179.9632 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,8) -0.0021 calculate D2E/DX2 analytically ! ! D15 D(3,1,6,14) -67.6528 calculate D2E/DX2 analytically ! ! D16 D(13,1,6,7) -117.6536 calculate D2E/DX2 analytically ! ! D17 D(13,1,6,8) 62.3075 calculate D2E/DX2 analytically ! ! D18 D(13,1,6,14) -5.3432 calculate D2E/DX2 analytically ! ! D19 D(2,1,13,11) -179.2234 calculate D2E/DX2 analytically ! ! D20 D(6,1,13,11) -52.432 calculate D2E/DX2 analytically ! ! D21 D(16,1,13,11) -82.6078 calculate D2E/DX2 analytically ! ! D22 D(2,1,16,14) -179.5626 calculate D2E/DX2 analytically ! ! D23 D(3,1,16,14) 54.7724 calculate D2E/DX2 analytically ! ! D24 D(13,1,16,14) 82.788 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,9) 56.4367 calculate D2E/DX2 analytically ! ! D26 D(4,3,5,9) -123.5275 calculate D2E/DX2 analytically ! ! D27 D(13,3,5,9) -36.8383 calculate D2E/DX2 analytically ! ! D28 D(1,3,11,9) -51.0009 calculate D2E/DX2 analytically ! ! D29 D(1,3,11,12) -175.5112 calculate D2E/DX2 analytically ! ! D30 D(4,3,11,9) -177.2787 calculate D2E/DX2 analytically ! ! D31 D(4,3,11,12) 58.211 calculate D2E/DX2 analytically ! ! D32 D(3,5,9,8) -79.3277 calculate D2E/DX2 analytically ! ! D33 D(3,5,9,10) -173.7156 calculate D2E/DX2 analytically ! ! D34 D(3,5,9,14) -48.1416 calculate D2E/DX2 analytically ! ! D35 D(1,6,8,9) -55.3522 calculate D2E/DX2 analytically ! ! D36 D(7,6,8,9) 124.6104 calculate D2E/DX2 analytically ! ! D37 D(16,6,8,9) 35.1481 calculate D2E/DX2 analytically ! ! D38 D(1,6,14,9) 53.0243 calculate D2E/DX2 analytically ! ! D39 D(1,6,14,15) 177.2562 calculate D2E/DX2 analytically ! ! D40 D(7,6,14,9) 178.8877 calculate D2E/DX2 analytically ! ! D41 D(7,6,14,15) -56.8804 calculate D2E/DX2 analytically ! ! D42 D(6,8,9,5) 79.1302 calculate D2E/DX2 analytically ! ! D43 D(6,8,9,10) 175.0848 calculate D2E/DX2 analytically ! ! D44 D(6,8,9,11) 49.5622 calculate D2E/DX2 analytically ! ! D45 D(8,9,11,3) 5.4979 calculate D2E/DX2 analytically ! ! D46 D(8,9,11,12) 114.115 calculate D2E/DX2 analytically ! ! D47 D(8,9,11,13) -65.8478 calculate D2E/DX2 analytically ! ! D48 D(10,9,11,3) -108.6191 calculate D2E/DX2 analytically ! ! D49 D(10,9,11,12) -0.002 calculate D2E/DX2 analytically ! ! D50 D(10,9,11,13) -179.9648 calculate D2E/DX2 analytically ! ! D51 D(14,9,11,3) 71.3481 calculate D2E/DX2 analytically ! ! D52 D(14,9,11,12) 179.9652 calculate D2E/DX2 analytically ! ! D53 D(14,9,11,13) 0.0024 calculate D2E/DX2 analytically ! ! D54 D(5,9,14,6) -7.6675 calculate D2E/DX2 analytically ! ! D55 D(5,9,14,15) -114.5232 calculate D2E/DX2 analytically ! ! D56 D(5,9,14,16) 65.4379 calculate D2E/DX2 analytically ! ! D57 D(10,9,14,6) 106.8597 calculate D2E/DX2 analytically ! ! D58 D(10,9,14,15) 0.004 calculate D2E/DX2 analytically ! ! D59 D(10,9,14,16) 179.9651 calculate D2E/DX2 analytically ! ! D60 D(11,9,14,6) -73.1076 calculate D2E/DX2 analytically ! ! D61 D(11,9,14,15) -179.9632 calculate D2E/DX2 analytically ! ! D62 D(11,9,14,16) -0.0021 calculate D2E/DX2 analytically ! ! D63 D(5,11,13,1) -34.01 calculate D2E/DX2 analytically ! ! D64 D(9,11,13,1) 57.6017 calculate D2E/DX2 analytically ! ! D65 D(12,11,13,1) -122.3625 calculate D2E/DX2 analytically ! ! D66 D(8,14,16,1) 33.5422 calculate D2E/DX2 analytically ! ! D67 D(9,14,16,1) -59.4181 calculate D2E/DX2 analytically ! ! D68 D(15,14,16,1) 120.5445 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728486 2.079917 -1.507924 2 1 0 -0.929246 1.056230 -1.246029 3 6 0 0.590899 2.511063 -1.475610 4 1 0 1.388583 1.849877 -1.199317 5 1 0 0.850780 3.522402 -1.726648 6 6 0 -1.806216 2.883834 -1.855591 7 1 0 -2.808216 2.502146 -1.864442 8 1 0 -1.666114 3.913787 -2.125618 9 6 0 -0.501725 4.711951 -0.184181 10 1 0 -0.306737 5.708864 -0.537697 11 6 0 0.582913 3.938816 0.207649 12 1 0 1.585094 4.317403 0.161733 13 1 0 0.448593 2.936246 0.568448 14 6 0 -1.821948 4.282397 -0.150261 15 1 0 -2.625120 4.919269 -0.465030 16 1 0 -2.076431 3.297008 0.192654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075560 0.000000 3 C 1.388419 2.116622 0.000000 4 H 2.151776 2.450385 1.072289 0.000000 5 H 2.150043 3.079203 1.073948 1.834298 0.000000 6 C 1.388761 2.116785 2.455505 3.421477 2.735694 7 H 2.151897 2.450232 3.421295 4.298950 3.801074 8 H 2.150295 3.079331 2.735736 3.801175 2.578200 9 C 2.954881 3.830743 2.775883 3.577042 2.371393 10 H 3.780009 4.747236 3.451284 4.266571 2.744826 11 C 2.849292 3.564983 2.207239 2.644300 1.996662 12 H 3.625845 4.351890 2.632903 2.824846 2.176517 13 H 2.535771 2.953849 2.092654 2.277887 2.402665 14 C 2.808884 3.522184 3.273532 4.162353 3.194694 15 H 3.570262 4.290573 4.142886 5.105894 3.952822 16 H 2.488018 2.899470 3.242756 4.004759 3.507576 6 7 8 9 10 6 C 0.000000 7 H 1.072273 0.000000 8 H 1.073939 1.834486 0.000000 9 C 2.799521 3.609213 2.400426 0.000000 10 H 3.459201 4.277930 2.755304 1.075560 0.000000 11 C 3.328345 4.225794 3.240815 1.388419 2.116622 12 H 4.198297 5.167370 3.995651 2.151776 2.450385 13 H 3.311023 4.088300 3.561679 2.150042 3.079203 14 C 2.205533 2.660909 2.015488 1.388761 2.116785 15 H 2.597549 2.798993 2.165234 2.151897 2.450232 16 H 2.106902 2.323566 2.433755 2.150295 3.079331 11 12 13 14 15 11 C 0.000000 12 H 1.072289 0.000000 13 H 1.073948 1.834298 0.000000 14 C 2.455505 3.421477 2.735694 0.000000 15 H 3.421294 4.298950 3.801074 1.072273 0.000000 16 H 2.735736 3.801175 2.578200 1.073939 1.834486 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 1.469218 0.142387 0.211461 2 1 0 2.159113 0.213353 1.033555 3 6 0 0.919977 1.319854 -0.278042 4 1 0 1.171286 2.272412 0.145374 5 1 0 0.225165 1.309968 -1.096884 6 6 0 1.185825 -1.121187 -0.290262 7 1 0 1.636937 -2.001193 0.124293 8 1 0 0.504307 -1.253044 -1.109709 9 6 0 -1.437465 -0.145134 -0.235581 10 1 0 -2.051364 -0.223377 -1.115260 11 6 0 -1.205527 1.121709 0.283093 12 1 0 -1.622005 1.997824 -0.173822 13 1 0 -0.599993 1.260633 1.159103 14 6 0 -0.928305 -1.317985 0.306482 15 1 0 -1.136854 -2.273469 -0.133206 16 1 0 -0.308929 -1.300967 1.183653 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5805155 3.7116841 2.2870218 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5706667307 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.549703662 A.U. after 14 cycles Convg = 0.2305D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 7.89D-02 1.42D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 5.56D-03 2.94D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 7.18D-05 2.72D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 4.23D-07 1.48D-04. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 3.52D-09 7.69D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.82D-11 7.92D-07. Inverted reduced A of dimension 229 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17453 -11.17320 -11.17024 -11.16842 -11.16282 Alpha occ. eigenvalues -- -11.16227 -1.09874 -1.03659 -0.96013 -0.87500 Alpha occ. eigenvalues -- -0.77905 -0.74175 -0.66315 -0.64499 -0.61209 Alpha occ. eigenvalues -- -0.59205 -0.54511 -0.52616 -0.52116 -0.50581 Alpha occ. eigenvalues -- -0.44473 -0.32176 -0.26043 Alpha virt. eigenvalues -- 0.12124 0.16966 0.27542 0.28472 0.30386 Alpha virt. eigenvalues -- 0.30441 0.32053 0.36106 0.36704 0.37651 Alpha virt. eigenvalues -- 0.38523 0.39100 0.40755 0.53495 0.54226 Alpha virt. eigenvalues -- 0.57541 0.59444 0.84667 0.91136 0.91952 Alpha virt. eigenvalues -- 0.92914 0.99581 1.00920 1.04402 1.06184 Alpha virt. eigenvalues -- 1.06638 1.06825 1.14192 1.16911 1.19760 Alpha virt. eigenvalues -- 1.20510 1.27720 1.29875 1.33224 1.33774 Alpha virt. eigenvalues -- 1.37078 1.38123 1.39519 1.41587 1.43045 Alpha virt. eigenvalues -- 1.48026 1.55718 1.66418 1.66823 1.70891 Alpha virt. eigenvalues -- 1.73767 1.85362 1.94913 2.19710 2.22666 Alpha virt. eigenvalues -- 2.38925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.283831 0.405290 0.435049 -0.046552 -0.049055 0.431178 2 H 0.405290 0.449937 -0.038533 -0.001338 0.001734 -0.038735 3 C 0.435049 -0.038533 5.397618 0.392311 0.407362 -0.091555 4 H -0.046552 -0.001338 0.392311 0.458656 -0.020074 0.002283 5 H -0.049055 0.001734 0.407362 -0.020074 0.442510 0.001825 6 C 0.431178 -0.038735 -0.091555 0.002283 0.001825 5.392361 7 H -0.046663 -0.001333 0.002284 -0.000041 -0.000004 0.392094 8 H -0.048944 0.001732 0.001790 -0.000004 0.001254 0.406343 9 C -0.019999 -0.000102 -0.040267 0.001089 -0.016247 -0.036975 10 H -0.000022 0.000001 0.000202 -0.000007 0.000320 0.000175 11 C -0.029673 0.000101 0.026392 -0.003658 -0.027168 -0.010315 12 H 0.000916 -0.000006 -0.005160 0.000009 -0.001655 0.000052 13 H -0.009200 0.000218 -0.019742 -0.001225 -0.000392 0.000346 14 C -0.033452 0.000125 -0.012053 0.000076 0.000370 0.030757 15 H 0.001020 -0.000007 0.000080 0.000000 -0.000004 -0.005887 16 H -0.010428 0.000248 0.000446 -0.000001 0.000073 -0.020214 7 8 9 10 11 12 1 C -0.046663 -0.048944 -0.019999 -0.000022 -0.029673 0.000916 2 H -0.001333 0.001732 -0.000102 0.000001 0.000101 -0.000006 3 C 0.002284 0.001790 -0.040267 0.000202 0.026392 -0.005160 4 H -0.000041 -0.000004 0.001089 -0.000007 -0.003658 0.000009 5 H -0.000004 0.001254 -0.016247 0.000320 -0.027168 -0.001655 6 C 0.392094 0.406343 -0.036975 0.000175 -0.010315 0.000052 7 H 0.457752 -0.020046 0.000992 -0.000006 0.000054 0.000000 8 H -0.020046 0.441511 -0.014696 0.000352 0.000330 -0.000002 9 C 0.000992 -0.014696 5.310153 0.404933 0.435058 -0.046996 10 H -0.000006 0.000352 0.404933 0.449085 -0.038829 -0.001230 11 C 0.000054 0.000330 0.435058 -0.038829 5.402611 0.392231 12 H 0.000000 -0.000002 -0.046996 -0.001230 0.392231 0.455949 13 H 0.000000 0.000058 -0.047968 0.001719 0.401739 -0.019240 14 C -0.003194 -0.026223 0.433397 -0.038713 -0.093110 0.002288 15 H -0.000011 -0.001800 -0.047036 -0.001237 0.002310 -0.000042 16 H -0.001000 0.000081 -0.048292 0.001724 0.001655 -0.000004 13 14 15 16 1 C -0.009200 -0.033452 0.001020 -0.010428 2 H 0.000218 0.000125 -0.000007 0.000248 3 C -0.019742 -0.012053 0.000080 0.000446 4 H -0.001225 0.000076 0.000000 -0.000001 5 H -0.000392 0.000370 -0.000004 0.000073 6 C 0.000346 0.030757 -0.005887 -0.020214 7 H 0.000000 -0.003194 -0.000011 -0.001000 8 H 0.000058 -0.026223 -0.001800 0.000081 9 C -0.047968 0.433397 -0.047036 -0.048292 10 H 0.001719 -0.038713 -0.001237 0.001724 11 C 0.401739 -0.093110 0.002310 0.001655 12 H -0.019240 0.002288 -0.000042 -0.000004 13 H 0.432338 0.001717 -0.000005 0.001232 14 C 0.001717 5.402316 0.392440 0.402252 15 H -0.000005 0.392440 0.456567 -0.019242 16 H 0.001232 0.402252 -0.019242 0.433813 Mulliken atomic charges: 1 1 C -0.263296 2 H 0.220668 3 C -0.456224 4 H 0.218477 5 H 0.259151 6 C -0.453733 7 H 0.219123 8 H 0.258265 9 C -0.267045 10 H 0.221532 11 C -0.459729 12 H 0.222889 13 H 0.258407 14 C -0.458994 15 H 0.222855 16 H 0.257655 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042628 3 C 0.021404 6 C 0.023654 9 C -0.045513 11 C 0.021568 14 C 0.021516 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.552282 2 H 0.533009 3 C -0.839209 4 H 0.550011 5 H 0.294409 6 C -0.837675 7 H 0.556818 8 H 0.293615 9 C -0.538842 10 H 0.518731 11 C -0.846182 12 H 0.549565 13 H 0.310708 14 C -0.842458 15 H 0.540568 16 H 0.309214 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.019273 2 H 0.000000 3 C 0.005211 4 H 0.000000 5 H 0.000000 6 C 0.012758 7 H 0.000000 8 H 0.000000 9 C -0.020111 10 H 0.000000 11 C 0.014091 12 H 0.000000 13 H 0.000000 14 C 0.007324 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 594.3410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0660 Y= -0.0128 Z= 0.0746 Tot= 0.1004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7764 YY= -35.1326 ZZ= -39.6116 XY= -1.0405 XZ= 5.4876 YZ= 0.6261 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2695 YY= 4.3743 ZZ= -0.1048 XY= -1.0405 XZ= 5.4876 YZ= 0.6261 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5892 YYY= -0.1051 ZZZ= 0.4753 XYY= -0.2444 XXY= 0.1259 XXZ= 0.2474 XZZ= -0.6894 YZZ= -0.0503 YYZ= 0.0911 XYZ= 0.0707 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -427.5157 YYYY= -310.9764 ZZZZ= -84.8884 XXXY= -5.3111 XXXZ= 27.2681 YYYX= -3.2192 YYYZ= 3.2672 ZZZX= 10.5724 ZZZY= 1.2223 XXYY= -119.4705 XXZZ= -83.6868 YYZZ= -72.1519 XXYZ= 0.6629 YYXZ= 9.9403 ZZXY= -0.4391 N-N= 2.285706667307D+02 E-N=-9.951473335566D+02 KE= 2.311869542852D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.419 -1.043 79.285 3.413 0.531 39.333 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006288280 -0.001085797 -0.028362692 2 1 -0.000355116 0.000206153 0.002370941 3 6 -0.012117497 0.015955442 0.002911709 4 1 -0.000047577 -0.000753596 -0.002149241 5 1 0.004889975 -0.019838832 -0.032758128 6 6 0.015660783 0.014402887 0.010555425 7 1 0.000293866 -0.000505599 -0.001268964 8 1 -0.000389537 -0.018212093 -0.032909746 9 6 -0.004505528 0.006511785 0.037987339 10 1 0.000330515 -0.000123840 -0.002076208 11 6 -0.019915430 -0.013230493 -0.008064308 12 1 -0.000554356 0.000948739 0.002266078 13 1 0.000182023 0.016297436 0.026541971 14 6 0.013549555 -0.019136753 -0.005299119 15 1 -0.000014085 0.001480673 0.004230307 16 1 -0.003295873 0.017083887 0.026024637 ------------------------------------------------------------------- Cartesian Forces: Max 0.037987339 RMS 0.014022964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014091153 RMS 0.004476265 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03754 0.00115 0.00324 0.00799 0.01054 Eigenvalues --- 0.01274 0.01358 0.01391 0.01588 0.01605 Eigenvalues --- 0.01678 0.01726 0.01937 0.02018 0.02313 Eigenvalues --- 0.02400 0.02516 0.02639 0.03770 0.04964 Eigenvalues --- 0.05288 0.05595 0.08174 0.08265 0.08485 Eigenvalues --- 0.09514 0.09996 0.10278 0.25046 0.26604 Eigenvalues --- 0.30902 0.32216 0.35614 0.37538 0.38918 Eigenvalues --- 0.39890 0.40207 0.40219 0.40316 0.40329 Eigenvalues --- 0.41979 0.43779 Eigenvectors required to have negative eigenvalues: R14 R8 A36 A44 A23 1 0.38733 -0.38188 0.17299 -0.17151 -0.16706 A15 D35 D25 D64 D67 1 0.16670 0.13698 0.13315 0.13169 0.12864 RFO step: Lambda0=2.398897959D-05 Lambda=-3.47766975D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.01958431 RMS(Int)= 0.00061052 Iteration 2 RMS(Cart)= 0.00042263 RMS(Int)= 0.00034643 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00034643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03251 0.00045 0.00000 0.00008 0.00008 2.03260 R2 2.62373 -0.01301 0.00000 -0.00930 -0.00930 2.61444 R3 2.62438 -0.01190 0.00000 -0.01036 -0.01039 2.61399 R4 4.79191 0.00309 0.00000 0.04783 0.04772 4.83963 R5 4.70167 0.00521 0.00000 0.06020 0.06006 4.76173 R6 2.02633 -0.00012 0.00000 0.00043 0.00043 2.02676 R7 2.02947 -0.01133 0.00000 -0.01381 -0.01332 2.01615 R8 4.17108 0.00132 0.00000 -0.02671 -0.02656 4.14452 R9 3.95454 0.01178 0.00000 0.09378 0.09369 4.04823 R10 4.48128 0.00858 0.00000 0.08585 0.08568 4.56696 R11 3.77314 0.01341 0.00000 0.10945 0.10956 3.88271 R12 2.02630 -0.00008 0.00000 0.00057 0.00057 2.02687 R13 2.02945 -0.01139 0.00000 -0.01332 -0.01294 2.01651 R14 4.16785 0.00046 0.00000 -0.02041 -0.02025 4.14760 R15 3.98147 0.01067 0.00000 0.08952 0.08955 4.07102 R16 4.53615 0.00673 0.00000 0.07173 0.07166 4.60781 R17 3.80872 0.01293 0.00000 0.10675 0.10672 3.91544 R18 2.03251 0.00063 0.00000 0.00009 0.00009 2.03261 R19 2.62373 -0.01409 0.00000 -0.01007 -0.01038 2.61335 R20 2.62438 -0.01298 0.00000 -0.01104 -0.01132 2.61306 R21 2.02633 -0.00028 0.00000 0.00038 0.00038 2.02671 R22 2.02947 -0.01035 0.00000 -0.01214 -0.01194 2.01753 R23 2.02630 -0.00035 0.00000 0.00031 0.00031 2.02661 R24 2.02945 -0.01048 0.00000 -0.01199 -0.01179 2.01766 A1 2.05699 0.00077 0.00000 0.00470 0.00475 2.06174 A2 2.05676 0.00106 0.00000 0.00466 0.00470 2.06146 A3 1.78101 -0.00104 0.00000 -0.02694 -0.02695 1.75406 A4 1.77014 -0.00105 0.00000 -0.02617 -0.02614 1.74400 A5 2.16944 -0.00184 0.00000 -0.00937 -0.00957 2.15987 A6 1.92519 -0.00194 0.00000 -0.00207 -0.00221 1.92298 A7 1.94952 -0.00282 0.00000 -0.00542 -0.00560 1.94391 A8 1.07766 -0.00563 0.00000 -0.02131 -0.02155 1.05611 A9 2.11933 -0.00161 0.00000 -0.00424 -0.00426 2.11508 A10 2.11407 0.00341 0.00000 0.00939 0.00813 2.12220 A11 1.78767 -0.00170 0.00000 -0.00997 -0.01026 1.77741 A12 2.04978 -0.00180 0.00000 -0.00512 -0.00534 2.04444 A13 1.77731 0.00082 0.00000 -0.00118 -0.00151 1.77580 A14 1.49491 0.00128 0.00000 0.00173 0.00192 1.49684 A15 1.62427 0.00288 0.00000 0.06141 0.06132 1.68559 A16 1.75414 -0.00495 0.00000 -0.05699 -0.05676 1.69738 A17 2.11904 -0.00185 0.00000 -0.00443 -0.00437 2.11466 A18 2.11399 0.00390 0.00000 0.01077 0.00944 2.12342 A19 1.75081 -0.00055 0.00000 -0.00408 -0.00434 1.74647 A20 2.05016 -0.00205 0.00000 -0.00631 -0.00643 2.04373 A21 1.79819 -0.00008 0.00000 -0.00513 -0.00548 1.79271 A22 1.52877 0.00039 0.00000 -0.00324 -0.00302 1.52575 A23 1.64396 0.00327 0.00000 0.05683 0.05676 1.70072 A24 1.75058 -0.00532 0.00000 -0.05470 -0.05452 1.69606 A25 1.14152 -0.00600 0.00000 -0.02467 -0.02507 1.11645 A26 1.71910 -0.00071 0.00000 -0.02543 -0.02520 1.69389 A27 1.98551 -0.00282 0.00000 -0.00550 -0.00578 1.97973 A28 1.70147 -0.00068 0.00000 -0.02237 -0.02224 1.67923 A29 2.00649 -0.00312 0.00000 -0.01114 -0.01139 1.99510 A30 2.05699 0.00135 0.00000 0.00693 0.00677 2.06376 A31 2.05676 0.00131 0.00000 0.00701 0.00687 2.06364 A32 2.16944 -0.00266 0.00000 -0.01395 -0.01382 2.15561 A33 1.71914 0.00044 0.00000 0.00203 0.00179 1.72094 A34 1.76435 -0.00019 0.00000 -0.00452 -0.00486 1.75948 A35 1.47742 0.00030 0.00000 -0.00342 -0.00284 1.47459 A36 1.71888 0.00233 0.00000 0.05650 0.05611 1.77499 A37 2.11933 -0.00206 0.00000 -0.00436 -0.00444 2.11489 A38 2.11407 0.00413 0.00000 0.00978 0.00846 2.12253 A39 2.04978 -0.00206 0.00000 -0.00538 -0.00569 2.04409 A40 1.66918 -0.00488 0.00000 -0.04899 -0.04891 1.62026 A41 1.74210 -0.00060 0.00000 -0.00472 -0.00495 1.73715 A42 1.72642 0.00082 0.00000 0.00317 0.00292 1.72934 A43 1.44933 0.00128 0.00000 0.00489 0.00532 1.45465 A44 1.73499 0.00240 0.00000 0.05070 0.05042 1.78541 A45 2.11904 -0.00173 0.00000 -0.00274 -0.00282 2.11622 A46 2.11399 0.00330 0.00000 0.00694 0.00589 2.11988 A47 2.05016 -0.00156 0.00000 -0.00416 -0.00455 2.04561 A48 1.67319 -0.00455 0.00000 -0.04625 -0.04615 1.62704 D1 -0.00003 0.00168 0.00000 0.02273 0.02266 0.02262 D2 -3.14098 -0.00378 0.00000 -0.03760 -0.03792 3.10429 D3 -1.96140 0.00271 0.00000 0.03379 0.03423 -1.92717 D4 3.14099 0.00117 0.00000 0.00642 0.00623 -3.13597 D5 0.00004 -0.00429 0.00000 -0.05391 -0.05434 -0.05430 D6 1.17962 0.00219 0.00000 0.01748 0.01781 1.19742 D7 2.02012 -0.00066 0.00000 -0.01007 -0.01008 2.01004 D8 -1.12083 -0.00612 0.00000 -0.07040 -0.07065 -1.19148 D9 0.05875 0.00036 0.00000 0.00099 0.00150 0.06025 D10 0.00007 -0.00195 0.00000 -0.02290 -0.02285 -0.02278 D11 3.14098 0.00398 0.00000 0.03541 0.03575 -3.10645 D12 1.96026 -0.00328 0.00000 -0.03432 -0.03477 1.92548 D13 -3.14095 -0.00143 0.00000 -0.00659 -0.00642 3.13581 D14 -0.00004 0.00449 0.00000 0.05172 0.05217 0.05213 D15 -1.18076 -0.00277 0.00000 -0.01801 -0.01835 -1.19911 D16 -2.05344 0.00094 0.00000 0.01429 0.01425 -2.03919 D17 1.08747 0.00687 0.00000 0.07261 0.07285 1.16032 D18 -0.09326 -0.00039 0.00000 0.00288 0.00233 -0.09093 D19 -3.12804 0.00107 0.00000 -0.01086 -0.01095 -3.13899 D20 -0.91511 0.00009 0.00000 -0.02595 -0.02549 -0.94060 D21 -1.44178 -0.00045 0.00000 -0.03018 -0.02972 -1.47149 D22 -3.13396 -0.00065 0.00000 0.00892 0.00902 -3.12494 D23 0.95596 0.00006 0.00000 0.02013 0.01985 0.97580 D24 1.44492 0.00074 0.00000 0.02904 0.02868 1.47360 D25 0.98501 0.00508 0.00000 0.04603 0.04577 1.03077 D26 -2.15596 -0.00017 0.00000 -0.01197 -0.01246 -2.16842 D27 -0.64295 0.00272 0.00000 0.02161 0.02084 -0.62211 D28 -0.89013 -0.00292 0.00000 -0.01765 -0.01781 -0.90794 D29 -3.06325 -0.00081 0.00000 -0.01226 -0.01215 -3.07540 D30 -3.09410 -0.00077 0.00000 -0.00826 -0.00823 -3.10233 D31 1.01597 0.00134 0.00000 -0.00286 -0.00257 1.01340 D32 -1.38453 -0.00124 0.00000 -0.03573 -0.03518 -1.41971 D33 -3.03191 -0.00012 0.00000 -0.01956 -0.01956 -3.05147 D34 -0.84023 -0.00042 0.00000 -0.03036 -0.03005 -0.87028 D35 -0.96608 -0.00580 0.00000 -0.04771 -0.04756 -1.01364 D36 2.17486 -0.00010 0.00000 0.00838 0.00876 2.18362 D37 0.61345 -0.00210 0.00000 -0.01704 -0.01646 0.59699 D38 0.92545 0.00284 0.00000 0.01406 0.01412 0.93957 D39 3.09370 0.00108 0.00000 0.01070 0.01053 3.10424 D40 3.12218 0.00055 0.00000 0.00548 0.00544 3.12762 D41 -0.99275 -0.00121 0.00000 0.00212 0.00185 -0.99090 D42 1.38108 0.00098 0.00000 0.03551 0.03487 1.41596 D43 3.05581 -0.00001 0.00000 0.01537 0.01533 3.07114 D44 0.86502 0.00035 0.00000 0.02739 0.02696 0.89198 D45 0.09596 0.00067 0.00000 -0.00134 -0.00075 0.09520 D46 1.99168 0.00000 0.00000 -0.00706 -0.00707 1.98461 D47 -1.14926 -0.00646 0.00000 -0.07137 -0.07162 -1.22088 D48 -1.89576 0.00304 0.00000 0.03258 0.03310 -1.86266 D49 -0.00003 0.00237 0.00000 0.02686 0.02678 0.02674 D50 -3.14098 -0.00410 0.00000 -0.03746 -0.03777 3.10444 D51 1.24526 0.00218 0.00000 0.01260 0.01298 1.25824 D52 3.14099 0.00151 0.00000 0.00687 0.00666 -3.13554 D53 0.00004 -0.00496 0.00000 -0.05744 -0.05789 -0.05785 D54 -0.13382 -0.00045 0.00000 0.00593 0.00542 -0.12841 D55 -1.99881 -0.00040 0.00000 0.00630 0.00626 -1.99255 D56 1.14211 0.00618 0.00000 0.06695 0.06706 1.20917 D57 1.86505 -0.00266 0.00000 -0.02745 -0.02785 1.83720 D58 0.00007 -0.00262 0.00000 -0.02708 -0.02701 -0.02694 D59 3.14098 0.00396 0.00000 0.03357 0.03379 -3.10841 D60 -1.27597 -0.00180 0.00000 -0.00747 -0.00773 -1.28370 D61 -3.14095 -0.00175 0.00000 -0.00710 -0.00689 3.13535 D62 -0.00004 0.00483 0.00000 0.05355 0.05391 0.05387 D63 -0.59359 0.00078 0.00000 0.00969 0.00959 -0.58399 D64 1.00534 0.00573 0.00000 0.04702 0.04705 1.05239 D65 -2.13563 -0.00048 0.00000 -0.01481 -0.01500 -2.15063 D66 0.58542 -0.00117 0.00000 -0.01093 -0.01083 0.57459 D67 -1.03704 -0.00504 0.00000 -0.03834 -0.03826 -1.07530 D68 2.10390 0.00129 0.00000 0.01999 0.02018 2.12408 Item Value Threshold Converged? Maximum Force 0.014091 0.000450 NO RMS Force 0.004476 0.000300 NO Maximum Displacement 0.109471 0.001800 NO RMS Displacement 0.019667 0.001200 NO Predicted change in Energy=-1.471291D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724622 2.091536 -1.507584 2 1 0 -0.927566 1.073938 -1.224333 3 6 0 0.588633 2.526051 -1.482495 4 1 0 1.387374 1.864460 -1.209355 5 1 0 0.856475 3.513613 -1.784578 6 6 0 -1.793865 2.896349 -1.857465 7 1 0 -2.796041 2.514307 -1.867814 8 1 0 -1.654725 3.904631 -2.177925 9 6 0 -0.505428 4.703066 -0.181140 10 1 0 -0.307528 5.694173 -0.549211 11 6 0 0.568113 3.923013 0.208106 12 1 0 1.571339 4.300220 0.169559 13 1 0 0.431331 2.944481 0.612577 14 6 0 -1.817668 4.268612 -0.144703 15 1 0 -2.623671 4.906708 -0.450170 16 1 0 -2.075527 3.306052 0.238669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075604 0.000000 3 C 1.383500 2.115216 0.000000 4 H 2.145002 2.446241 1.072518 0.000000 5 H 2.144504 3.073872 1.066899 1.825497 0.000000 6 C 1.383264 2.114831 2.440087 3.406629 2.722248 7 H 2.144592 2.445389 3.406557 4.284487 3.787666 8 H 2.145172 3.074235 2.723374 3.788772 2.571720 9 C 2.937275 3.799608 2.762226 3.563370 2.416731 10 H 3.751191 4.710287 3.422152 4.239715 2.763309 11 C 2.822953 3.522238 2.193184 2.630213 2.054641 12 H 3.600352 4.312350 2.615850 2.805027 2.224507 13 H 2.561021 2.952926 2.142232 2.323769 2.500202 14 C 2.791389 3.487667 3.258296 4.145567 3.226493 15 H 3.556642 4.262186 4.129422 5.091180 3.979042 16 H 2.519799 2.905257 3.266276 4.020776 3.568367 6 7 8 9 10 6 C 0.000000 7 H 1.072576 0.000000 8 H 1.067093 1.825314 0.000000 9 C 2.781072 3.589212 2.438347 0.000000 10 H 3.427615 4.247700 2.769497 1.075609 0.000000 11 C 3.301449 4.196597 3.261057 1.382926 2.115960 12 H 4.171844 5.139493 4.009322 2.144349 2.447422 13 H 3.324895 4.093082 3.613921 2.144790 3.075138 14 C 2.194818 2.646490 2.071962 1.382770 2.115744 15 H 2.590483 2.786218 2.219945 2.144948 2.448352 16 H 2.154290 2.362894 2.524935 2.143152 3.074036 11 12 13 14 15 11 C 0.000000 12 H 1.072490 0.000000 13 H 1.067629 1.825901 0.000000 14 C 2.436364 3.403694 2.717498 0.000000 15 H 3.404184 4.283690 3.783227 1.072435 0.000000 16 H 2.714850 3.780580 2.560250 1.067702 1.826763 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 1.459137 0.114703 0.222966 2 1 0 2.122617 0.169375 1.067791 3 6 0 0.941387 1.296114 -0.277310 4 1 0 1.207868 2.243641 0.148687 5 1 0 0.305179 1.309206 -1.133663 6 6 0 1.157193 -1.134383 -0.288927 7 1 0 1.587115 -2.023980 0.128450 8 1 0 0.530955 -1.252560 -1.144817 9 6 0 -1.431162 -0.118063 -0.245623 10 1 0 -2.022450 -0.180073 -1.141987 11 6 0 -1.172853 1.133584 0.282715 12 1 0 -1.569921 2.020495 -0.171114 13 1 0 -0.620589 1.255696 1.188212 14 6 0 -0.950251 -1.292500 0.303444 15 1 0 -1.177939 -2.245058 -0.133488 16 1 0 -0.383541 -1.293477 1.208335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6077603 3.7424271 2.3164163 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2714462013 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.564384500 A.U. after 12 cycles Convg = 0.9132D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005262256 -0.003194838 -0.027523903 2 1 -0.000335246 0.000534244 0.002624716 3 6 -0.006909053 0.013392745 0.007461152 4 1 0.000201766 -0.000501071 -0.001891198 5 1 0.004571469 -0.013981778 -0.030704671 6 6 0.008715654 0.012595788 0.012274884 7 1 0.000113001 -0.000255088 -0.001185635 8 1 0.001003420 -0.012849886 -0.030477613 9 6 -0.004246030 0.007432383 0.035057580 10 1 0.000318205 -0.000514550 -0.002247267 11 6 -0.011510085 -0.012446967 -0.010189559 12 1 -0.000252891 0.000587197 0.002102011 13 1 -0.001038365 0.011633577 0.025260475 14 6 0.007605565 -0.015627765 -0.008915441 15 1 -0.000263407 0.001108413 0.003551187 16 1 -0.003236259 0.012087597 0.024803284 ------------------------------------------------------------------- Cartesian Forces: Max 0.035057580 RMS 0.012396137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011134759 RMS 0.003381261 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 --- -0.03753 0.00181 0.00324 0.00799 0.01053 Eigenvalues --- 0.01272 0.01357 0.01388 0.01588 0.01605 Eigenvalues --- 0.01677 0.01725 0.01942 0.02017 0.02313 Eigenvalues --- 0.02402 0.02508 0.02618 0.03767 0.04960 Eigenvalues --- 0.05279 0.05589 0.08172 0.08253 0.08472 Eigenvalues --- 0.09508 0.09986 0.10269 0.25037 0.26568 Eigenvalues --- 0.30862 0.32169 0.35598 0.37527 0.38919 Eigenvalues --- 0.39883 0.40207 0.40220 0.40316 0.40329 Eigenvalues --- 0.41959 0.43809 Eigenvectors required to have negative eigenvalues: R14 R8 A36 A44 A15 1 0.38675 -0.38177 0.17038 -0.16848 0.16472 A23 D35 D25 D64 D67 1 -0.16470 0.13648 0.13298 0.13184 0.12830 RFO step: Lambda0=4.877178736D-06 Lambda=-3.06347145D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.02017906 RMS(Int)= 0.00065331 Iteration 2 RMS(Cart)= 0.00046324 RMS(Int)= 0.00037746 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00037746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03260 0.00025 0.00000 -0.00012 -0.00012 2.03248 R2 2.61444 -0.00737 0.00000 -0.00501 -0.00516 2.60928 R3 2.61399 -0.00672 0.00000 -0.00502 -0.00518 2.60881 R4 4.83963 0.00340 0.00000 0.04682 0.04683 4.88645 R5 4.76173 0.00499 0.00000 0.05814 0.05811 4.81984 R6 2.02676 -0.00002 0.00000 0.00039 0.00039 2.02716 R7 2.01615 -0.00641 0.00000 -0.00709 -0.00656 2.00958 R8 4.14452 0.00027 0.00000 -0.03618 -0.03625 4.10827 R9 4.04823 0.00965 0.00000 0.08950 0.08948 4.13771 R10 4.56696 0.00774 0.00000 0.08177 0.08174 4.64870 R11 3.88271 0.01113 0.00000 0.10587 0.10596 3.98867 R12 2.02687 0.00000 0.00000 0.00045 0.00045 2.02733 R13 2.01651 -0.00645 0.00000 -0.00688 -0.00642 2.01009 R14 4.14760 -0.00029 0.00000 -0.03503 -0.03509 4.11251 R15 4.07102 0.00888 0.00000 0.08488 0.08492 4.15594 R16 4.60781 0.00625 0.00000 0.06928 0.06932 4.67713 R17 3.91544 0.01069 0.00000 0.10207 0.10209 4.01753 R18 2.03261 0.00035 0.00000 -0.00013 -0.00013 2.03248 R19 2.61335 -0.00792 0.00000 -0.00545 -0.00588 2.60747 R20 2.61306 -0.00729 0.00000 -0.00536 -0.00577 2.60729 R21 2.02671 -0.00011 0.00000 0.00037 0.00037 2.02708 R22 2.01753 -0.00585 0.00000 -0.00635 -0.00611 2.01142 R23 2.02661 -0.00015 0.00000 0.00031 0.00031 2.02692 R24 2.01766 -0.00594 0.00000 -0.00627 -0.00600 2.01166 A1 2.06174 0.00062 0.00000 0.00416 0.00419 2.06593 A2 2.06146 0.00077 0.00000 0.00391 0.00391 2.06537 A3 1.75406 -0.00152 0.00000 -0.03012 -0.03006 1.72401 A4 1.74400 -0.00152 0.00000 -0.03002 -0.02989 1.71411 A5 2.15987 -0.00140 0.00000 -0.00838 -0.00862 2.15125 A6 1.92298 -0.00109 0.00000 -0.00111 -0.00137 1.92161 A7 1.94391 -0.00176 0.00000 -0.00510 -0.00540 1.93851 A8 1.05611 -0.00379 0.00000 -0.01960 -0.01992 1.03619 A9 2.11508 -0.00105 0.00000 -0.00264 -0.00268 2.11240 A10 2.12220 0.00200 0.00000 0.00425 0.00284 2.12504 A11 1.77741 -0.00133 0.00000 -0.00918 -0.00942 1.76798 A12 2.04444 -0.00120 0.00000 -0.00478 -0.00505 2.03939 A13 1.77580 0.00037 0.00000 -0.00267 -0.00304 1.77276 A14 1.49684 0.00079 0.00000 0.00099 0.00117 1.49801 A15 1.68559 0.00369 0.00000 0.06577 0.06565 1.75124 A16 1.69738 -0.00463 0.00000 -0.05978 -0.05957 1.63781 A17 2.11466 -0.00120 0.00000 -0.00274 -0.00273 2.11194 A18 2.12342 0.00231 0.00000 0.00511 0.00356 2.12698 A19 1.74647 -0.00045 0.00000 -0.00344 -0.00365 1.74282 A20 2.04373 -0.00137 0.00000 -0.00543 -0.00562 2.03811 A21 1.79271 -0.00030 0.00000 -0.00650 -0.00690 1.78581 A22 1.52575 0.00011 0.00000 -0.00390 -0.00370 1.52205 A23 1.70072 0.00386 0.00000 0.06339 0.06329 1.76401 A24 1.69606 -0.00483 0.00000 -0.05859 -0.05843 1.63763 A25 1.11645 -0.00415 0.00000 -0.02385 -0.02436 1.09209 A26 1.69389 -0.00121 0.00000 -0.02836 -0.02808 1.66581 A27 1.97973 -0.00181 0.00000 -0.00547 -0.00587 1.97386 A28 1.67923 -0.00114 0.00000 -0.02627 -0.02608 1.65315 A29 1.99510 -0.00212 0.00000 -0.00959 -0.00997 1.98513 A30 2.06376 0.00100 0.00000 0.00533 0.00514 2.06890 A31 2.06364 0.00096 0.00000 0.00537 0.00520 2.06883 A32 2.15561 -0.00198 0.00000 -0.01114 -0.01104 2.14457 A33 1.72094 0.00026 0.00000 0.00108 0.00087 1.72181 A34 1.75948 -0.00027 0.00000 -0.00487 -0.00524 1.75424 A35 1.47459 0.00018 0.00000 -0.00249 -0.00197 1.47261 A36 1.77499 0.00312 0.00000 0.06024 0.05988 1.83487 A37 2.11489 -0.00131 0.00000 -0.00246 -0.00255 2.11235 A38 2.12253 0.00239 0.00000 0.00376 0.00233 2.12486 A39 2.04409 -0.00138 0.00000 -0.00482 -0.00516 2.03893 A40 1.62026 -0.00431 0.00000 -0.05138 -0.05134 1.56892 A41 1.73715 -0.00051 0.00000 -0.00403 -0.00425 1.73290 A42 1.72934 0.00054 0.00000 0.00182 0.00153 1.73087 A43 1.45465 0.00096 0.00000 0.00446 0.00486 1.45952 A44 1.78541 0.00311 0.00000 0.05709 0.05677 1.84218 A45 2.11622 -0.00109 0.00000 -0.00159 -0.00171 2.11451 A46 2.11988 0.00188 0.00000 0.00234 0.00111 2.12098 A47 2.04561 -0.00108 0.00000 -0.00400 -0.00445 2.04116 A48 1.62704 -0.00410 0.00000 -0.05045 -0.05036 1.57668 D1 0.02262 0.00169 0.00000 0.02588 0.02579 0.04841 D2 3.10429 -0.00343 0.00000 -0.03880 -0.03903 3.06527 D3 -1.92717 0.00270 0.00000 0.03722 0.03768 -1.88949 D4 -3.13597 0.00083 0.00000 0.00405 0.00380 -3.13217 D5 -0.05430 -0.00430 0.00000 -0.06063 -0.06102 -0.11531 D6 1.19742 0.00184 0.00000 0.01539 0.01569 1.21312 D7 2.01004 -0.00070 0.00000 -0.01136 -0.01133 1.99871 D8 -1.19148 -0.00583 0.00000 -0.07604 -0.07614 -1.26762 D9 0.06025 0.00031 0.00000 -0.00001 0.00057 0.06081 D10 -0.02278 -0.00189 0.00000 -0.02656 -0.02648 -0.04926 D11 -3.10645 0.00356 0.00000 0.03825 0.03849 -3.06796 D12 1.92548 -0.00311 0.00000 -0.03832 -0.03881 1.88667 D13 3.13581 -0.00102 0.00000 -0.00474 -0.00450 3.13131 D14 0.05213 0.00442 0.00000 0.06008 0.06048 0.11261 D15 -1.19911 -0.00224 0.00000 -0.01649 -0.01683 -1.21594 D16 -2.03919 0.00096 0.00000 0.01469 0.01464 -2.02455 D17 1.16032 0.00641 0.00000 0.07950 0.07961 1.23993 D18 -0.09093 -0.00026 0.00000 0.00293 0.00231 -0.08862 D19 -3.13899 0.00026 0.00000 -0.01236 -0.01256 3.13164 D20 -0.94060 -0.00065 0.00000 -0.02894 -0.02855 -0.96915 D21 -1.47149 -0.00115 0.00000 -0.03307 -0.03266 -1.50416 D22 -3.12494 -0.00002 0.00000 0.01144 0.01163 -3.11331 D23 0.97580 0.00065 0.00000 0.02427 0.02404 0.99984 D24 1.47360 0.00132 0.00000 0.03191 0.03159 1.50519 D25 1.03077 0.00435 0.00000 0.04794 0.04743 1.07821 D26 -2.16842 -0.00058 0.00000 -0.01418 -0.01474 -2.18316 D27 -0.62211 0.00207 0.00000 0.01999 0.01924 -0.60287 D28 -0.90794 -0.00226 0.00000 -0.01491 -0.01507 -0.92301 D29 -3.07540 -0.00086 0.00000 -0.01113 -0.01102 -3.08642 D30 -3.10233 -0.00071 0.00000 -0.00718 -0.00715 -3.10948 D31 1.01340 0.00068 0.00000 -0.00339 -0.00310 1.01030 D32 -1.41971 -0.00177 0.00000 -0.03887 -0.03836 -1.45808 D33 -3.05147 -0.00068 0.00000 -0.02095 -0.02106 -3.07253 D34 -0.87028 -0.00111 0.00000 -0.03454 -0.03428 -0.90456 D35 -1.01364 -0.00494 0.00000 -0.05144 -0.05099 -1.06463 D36 2.18362 0.00029 0.00000 0.01079 0.01130 2.19492 D37 0.59699 -0.00162 0.00000 -0.01661 -0.01598 0.58101 D38 0.93957 0.00212 0.00000 0.01188 0.01200 0.95158 D39 3.10424 0.00097 0.00000 0.00952 0.00937 3.11361 D40 3.12762 0.00052 0.00000 0.00504 0.00503 3.13266 D41 -0.99090 -0.00063 0.00000 0.00269 0.00240 -0.98850 D42 1.41596 0.00161 0.00000 0.03929 0.03869 1.45465 D43 3.07114 0.00053 0.00000 0.01869 0.01876 3.08990 D44 0.89198 0.00102 0.00000 0.03312 0.03274 0.92472 D45 0.09520 0.00041 0.00000 -0.00352 -0.00289 0.09232 D46 1.98461 -0.00022 0.00000 -0.00961 -0.00959 1.97502 D47 -1.22088 -0.00603 0.00000 -0.07697 -0.07706 -1.29794 D48 -1.86266 0.00285 0.00000 0.03518 0.03570 -1.82696 D49 0.02674 0.00222 0.00000 0.02908 0.02899 0.05574 D50 3.10444 -0.00358 0.00000 -0.03828 -0.03847 3.06597 D51 1.25824 0.00163 0.00000 0.01022 0.01057 1.26880 D52 -3.13554 0.00100 0.00000 0.00413 0.00386 -3.13168 D53 -0.05785 -0.00481 0.00000 -0.06323 -0.06360 -0.12145 D54 -0.12841 -0.00017 0.00000 0.00696 0.00638 -0.12203 D55 -1.99255 -0.00009 0.00000 0.00806 0.00801 -1.98453 D56 1.20917 0.00575 0.00000 0.07420 0.07422 1.28339 D57 1.83720 -0.00249 0.00000 -0.03120 -0.03165 1.80555 D58 -0.02694 -0.00241 0.00000 -0.03010 -0.03001 -0.05695 D59 -3.10841 0.00343 0.00000 0.03603 0.03619 -3.07222 D60 -1.28370 -0.00127 0.00000 -0.00625 -0.00652 -1.29022 D61 3.13535 -0.00118 0.00000 -0.00515 -0.00488 3.13047 D62 0.05387 0.00465 0.00000 0.06099 0.06132 0.11520 D63 -0.58399 0.00074 0.00000 0.01015 0.01000 -0.57399 D64 1.05239 0.00481 0.00000 0.04786 0.04759 1.09998 D65 -2.15063 -0.00078 0.00000 -0.01682 -0.01709 -2.16772 D66 0.57459 -0.00101 0.00000 -0.01134 -0.01117 0.56343 D67 -1.07530 -0.00417 0.00000 -0.04149 -0.04117 -1.11647 D68 2.12408 0.00144 0.00000 0.02202 0.02230 2.14638 Item Value Threshold Converged? Maximum Force 0.011135 0.000450 NO RMS Force 0.003381 0.000300 NO Maximum Displacement 0.110497 0.001800 NO RMS Displacement 0.020255 0.001200 NO Predicted change in Energy=-1.318337D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720739 2.104890 -1.506405 2 1 0 -0.926187 1.094661 -1.199784 3 6 0 0.588531 2.543025 -1.486924 4 1 0 1.388934 1.881942 -1.216618 5 1 0 0.861436 3.507168 -1.843050 6 6 0 -1.784156 2.912331 -1.857168 7 1 0 -2.786975 2.531346 -1.868913 8 1 0 -1.641538 3.897797 -2.231282 9 6 0 -0.509130 4.691577 -0.178638 10 1 0 -0.308677 5.675828 -0.563164 11 6 0 0.556748 3.904925 0.207333 12 1 0 1.561101 4.280309 0.175516 13 1 0 0.414643 2.950842 0.657303 14 6 0 -1.816374 4.251793 -0.142276 15 1 0 -2.625174 4.890553 -0.439432 16 1 0 -2.075819 3.312223 0.285638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075542 0.000000 3 C 1.380772 2.115321 0.000000 4 H 2.141122 2.445380 1.072726 0.000000 5 H 2.140792 3.070762 1.063426 1.819899 0.000000 6 C 1.380525 2.114755 2.429632 3.397132 2.711676 7 H 2.140702 2.444244 3.397071 4.276146 3.776744 8 H 2.141922 3.071366 2.713426 3.778488 2.562848 9 C 2.915252 3.762245 2.744585 3.545997 2.459988 10 H 3.716328 4.666229 3.387147 4.207428 2.776753 11 C 2.794459 3.475150 2.174003 2.610101 2.110715 12 H 3.573248 4.269240 2.593792 2.778460 2.271979 13 H 2.585800 2.948221 2.189581 2.367143 2.600171 14 C 2.769558 3.446482 3.242149 4.128486 3.258490 15 H 3.539098 4.227705 4.115340 5.076300 4.005040 16 H 2.550551 2.906151 3.291261 4.038191 3.632737 6 7 8 9 10 6 C 0.000000 7 H 1.072815 0.000000 8 H 1.063694 1.819485 0.000000 9 C 2.758419 3.565418 2.475032 0.000000 10 H 3.389455 4.211259 2.778584 1.075542 0.000000 11 C 3.275247 4.168693 3.283193 1.379815 2.116299 12 H 4.146555 5.113152 4.024412 2.140192 2.447283 13 H 3.340474 4.099769 3.669950 2.140634 3.072179 14 C 2.176247 2.623599 2.125988 1.379718 2.116169 15 H 2.575005 2.763232 2.272407 2.141320 2.449107 16 H 2.199227 2.399500 2.620379 2.138383 3.070811 11 12 13 14 15 11 C 0.000000 12 H 1.072683 0.000000 13 H 1.064398 1.820430 0.000000 14 C 2.423686 3.392513 2.703560 0.000000 15 H 3.393287 4.274980 3.769058 1.072601 0.000000 16 H 2.699599 3.765169 2.543842 1.064525 1.821714 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 1.445886 0.096051 0.234583 2 1 0 2.079186 0.138926 1.102847 3 6 0 0.951421 1.279871 -0.275909 4 1 0 1.225970 2.224264 0.152443 5 1 0 0.377398 1.307054 -1.170691 6 6 0 1.131997 -1.143015 -0.286991 7 1 0 1.544638 -2.039946 0.132741 8 1 0 0.565649 -1.248849 -1.181135 9 6 0 -1.421244 -0.099544 -0.255317 10 1 0 -1.986378 -0.149968 -1.169030 11 6 0 -1.145323 1.141244 0.281529 12 1 0 -1.527346 2.036299 -0.169673 13 1 0 -0.649697 1.248927 1.217318 14 6 0 -0.959477 -1.275237 0.299784 15 1 0 -1.199284 -2.225935 -0.135120 16 1 0 -0.449694 -1.286984 1.234234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6189046 3.7882898 2.3481624 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9194955128 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.577457123 A.U. after 12 cycles Convg = 0.8890D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004458691 -0.004713941 -0.026617104 2 1 -0.000315358 0.000778011 0.002837043 3 6 -0.003825870 0.012084549 0.010408910 4 1 0.000320498 -0.000388026 -0.001675338 5 1 0.004094935 -0.010381150 -0.027987025 6 6 0.004554822 0.011762281 0.013504903 7 1 0.000011647 -0.000162216 -0.001120307 8 1 0.001664444 -0.009580693 -0.027615391 9 6 -0.003915252 0.008095790 0.032443898 10 1 0.000294362 -0.000771419 -0.002400252 11 6 -0.006218157 -0.012021847 -0.011548291 12 1 -0.000080395 0.000425833 0.001938286 13 1 -0.001576542 0.008647014 0.023216321 14 6 0.003954712 -0.013618299 -0.011250867 15 1 -0.000369619 0.000907459 0.003012415 16 1 -0.003052919 0.008936655 0.022852799 ------------------------------------------------------------------- Cartesian Forces: Max 0.032443898 RMS 0.011332997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009206658 RMS 0.002735105 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 --- -0.03748 0.00323 0.00351 0.00799 0.01051 Eigenvalues --- 0.01271 0.01355 0.01384 0.01587 0.01603 Eigenvalues --- 0.01676 0.01724 0.01952 0.02015 0.02316 Eigenvalues --- 0.02413 0.02493 0.02596 0.03755 0.04948 Eigenvalues --- 0.05256 0.05572 0.08165 0.08216 0.08428 Eigenvalues --- 0.09491 0.09956 0.10241 0.25007 0.26448 Eigenvalues --- 0.30734 0.32013 0.35523 0.37488 0.38919 Eigenvalues --- 0.39859 0.40206 0.40219 0.40315 0.40328 Eigenvalues --- 0.41890 0.43867 Eigenvectors required to have negative eigenvalues: R14 R8 A36 A44 A15 1 0.38695 -0.38232 0.16794 -0.16573 0.16280 A23 D35 D25 D64 D67 1 -0.16256 0.13526 0.13203 0.13113 0.12731 RFO step: Lambda0=7.922356169D-07 Lambda=-2.67724016D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.02028022 RMS(Int)= 0.00069394 Iteration 2 RMS(Cart)= 0.00049862 RMS(Int)= 0.00041153 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00041153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03248 0.00014 0.00000 -0.00025 -0.00025 2.03223 R2 2.60928 -0.00392 0.00000 -0.00221 -0.00249 2.60679 R3 2.60881 -0.00354 0.00000 -0.00181 -0.00211 2.60671 R4 4.88645 0.00345 0.00000 0.04827 0.04840 4.93485 R5 4.81984 0.00465 0.00000 0.05882 0.05892 4.87876 R6 2.02716 0.00006 0.00000 0.00048 0.00048 2.02764 R7 2.00958 -0.00334 0.00000 -0.00222 -0.00168 2.00790 R8 4.10827 -0.00060 0.00000 -0.04315 -0.04337 4.06490 R9 4.13771 0.00787 0.00000 0.08427 0.08428 4.22199 R10 4.64870 0.00690 0.00000 0.08174 0.08185 4.73055 R11 3.98867 0.00921 0.00000 0.10185 0.10189 4.09057 R12 2.02733 0.00006 0.00000 0.00048 0.00048 2.02780 R13 2.01009 -0.00336 0.00000 -0.00213 -0.00165 2.00844 R14 4.11251 -0.00097 0.00000 -0.04452 -0.04474 4.06777 R15 4.15594 0.00732 0.00000 0.07966 0.07968 4.23562 R16 4.67713 0.00570 0.00000 0.07062 0.07078 4.74792 R17 4.01753 0.00882 0.00000 0.09764 0.09766 4.11520 R18 2.03248 0.00021 0.00000 -0.00025 -0.00025 2.03223 R19 2.60747 -0.00405 0.00000 -0.00210 -0.00262 2.60485 R20 2.60729 -0.00373 0.00000 -0.00174 -0.00226 2.60503 R21 2.02708 0.00002 0.00000 0.00048 0.00048 2.02755 R22 2.01142 -0.00298 0.00000 -0.00192 -0.00165 2.00977 R23 2.02692 -0.00002 0.00000 0.00045 0.00045 2.02737 R24 2.01166 -0.00306 0.00000 -0.00195 -0.00165 2.01001 A1 2.06593 0.00051 0.00000 0.00381 0.00379 2.06972 A2 2.06537 0.00059 0.00000 0.00354 0.00348 2.06885 A3 1.72401 -0.00172 0.00000 -0.03186 -0.03172 1.69229 A4 1.71411 -0.00170 0.00000 -0.03186 -0.03165 1.68246 A5 2.15125 -0.00113 0.00000 -0.00829 -0.00858 2.14267 A6 1.92161 -0.00064 0.00000 -0.00236 -0.00272 1.91889 A7 1.93851 -0.00116 0.00000 -0.00649 -0.00688 1.93163 A8 1.03619 -0.00258 0.00000 -0.01868 -0.01904 1.01715 A9 2.11240 -0.00070 0.00000 -0.00195 -0.00202 2.11038 A10 2.12504 0.00103 0.00000 -0.00013 -0.00168 2.12336 A11 1.76798 -0.00096 0.00000 -0.00705 -0.00723 1.76075 A12 2.03939 -0.00081 0.00000 -0.00496 -0.00531 2.03408 A13 1.77276 0.00008 0.00000 -0.00351 -0.00390 1.76886 A14 1.49801 0.00046 0.00000 0.00078 0.00093 1.49893 A15 1.75124 0.00396 0.00000 0.06790 0.06779 1.81903 A16 1.63781 -0.00419 0.00000 -0.06082 -0.06066 1.57715 A17 2.11194 -0.00079 0.00000 -0.00197 -0.00199 2.10995 A18 2.12698 0.00121 0.00000 0.00011 -0.00162 2.12535 A19 1.74282 -0.00029 0.00000 -0.00161 -0.00175 1.74107 A20 2.03811 -0.00092 0.00000 -0.00518 -0.00545 2.03266 A21 1.78581 -0.00042 0.00000 -0.00714 -0.00758 1.77824 A22 1.52205 -0.00006 0.00000 -0.00391 -0.00375 1.51830 A23 1.76401 0.00401 0.00000 0.06663 0.06655 1.83055 A24 1.63763 -0.00429 0.00000 -0.06023 -0.06013 1.57750 A25 1.09209 -0.00298 0.00000 -0.02439 -0.02493 1.06717 A26 1.66581 -0.00140 0.00000 -0.02926 -0.02894 1.63687 A27 1.97386 -0.00128 0.00000 -0.00771 -0.00820 1.96566 A28 1.65315 -0.00133 0.00000 -0.02774 -0.02748 1.62567 A29 1.98513 -0.00156 0.00000 -0.01097 -0.01145 1.97367 A30 2.06890 0.00074 0.00000 0.00415 0.00390 2.07280 A31 2.06883 0.00071 0.00000 0.00411 0.00387 2.07270 A32 2.14457 -0.00151 0.00000 -0.00947 -0.00942 2.13515 A33 1.72181 0.00019 0.00000 0.00188 0.00172 1.72353 A34 1.75424 -0.00029 0.00000 -0.00440 -0.00479 1.74946 A35 1.47261 0.00014 0.00000 -0.00085 -0.00041 1.47220 A36 1.83487 0.00338 0.00000 0.06127 0.06095 1.89582 A37 2.11235 -0.00085 0.00000 -0.00176 -0.00188 2.11047 A38 2.12486 0.00122 0.00000 -0.00100 -0.00254 2.12232 A39 2.03893 -0.00093 0.00000 -0.00482 -0.00522 2.03371 A40 1.56892 -0.00378 0.00000 -0.05217 -0.05218 1.51674 A41 1.73290 -0.00038 0.00000 -0.00214 -0.00234 1.73056 A42 1.73087 0.00036 0.00000 0.00153 0.00121 1.73209 A43 1.45952 0.00074 0.00000 0.00505 0.00540 1.46491 A44 1.84218 0.00333 0.00000 0.05948 0.05917 1.90134 A45 2.11451 -0.00072 0.00000 -0.00145 -0.00161 2.11291 A46 2.12098 0.00094 0.00000 -0.00145 -0.00283 2.11815 A47 2.04116 -0.00076 0.00000 -0.00443 -0.00495 2.03621 A48 1.57668 -0.00365 0.00000 -0.05220 -0.05215 1.52452 D1 0.04841 0.00172 0.00000 0.02990 0.02980 0.07820 D2 3.06527 -0.00305 0.00000 -0.03924 -0.03937 3.02589 D3 -1.88949 0.00263 0.00000 0.04024 0.04071 -1.84878 D4 -3.13217 0.00052 0.00000 0.00114 0.00084 -3.13133 D5 -0.11531 -0.00425 0.00000 -0.06800 -0.06832 -0.18364 D6 1.21312 0.00143 0.00000 0.01148 0.01176 1.22488 D7 1.99871 -0.00064 0.00000 -0.01058 -0.01052 1.98819 D8 -1.26762 -0.00540 0.00000 -0.07972 -0.07968 -1.34730 D9 0.06081 0.00027 0.00000 -0.00024 0.00040 0.06121 D10 -0.04926 -0.00187 0.00000 -0.03072 -0.03063 -0.07989 D11 -3.06796 0.00313 0.00000 0.03957 0.03971 -3.02825 D12 1.88667 -0.00292 0.00000 -0.04153 -0.04204 1.84463 D13 3.13131 -0.00066 0.00000 -0.00198 -0.00170 3.12961 D14 0.11261 0.00434 0.00000 0.06832 0.06864 0.18125 D15 -1.21594 -0.00171 0.00000 -0.01278 -0.01311 -1.22905 D16 -2.02455 0.00087 0.00000 0.01356 0.01347 -2.01108 D17 1.23993 0.00587 0.00000 0.08386 0.08381 1.32374 D18 -0.08862 -0.00019 0.00000 0.00275 0.00206 -0.08656 D19 3.13164 -0.00022 0.00000 -0.01304 -0.01332 3.11832 D20 -0.96915 -0.00106 0.00000 -0.03033 -0.02997 -0.99913 D21 -1.50416 -0.00150 0.00000 -0.03373 -0.03338 -1.53754 D22 -3.11331 0.00036 0.00000 0.01236 0.01262 -3.10069 D23 0.99984 0.00097 0.00000 0.02626 0.02604 1.02588 D24 1.50519 0.00160 0.00000 0.03265 0.03238 1.53757 D25 1.07821 0.00375 0.00000 0.04995 0.04924 1.12745 D26 -2.18316 -0.00083 0.00000 -0.01625 -0.01684 -2.20000 D27 -0.60287 0.00155 0.00000 0.01820 0.01750 -0.58537 D28 -0.92301 -0.00174 0.00000 -0.01249 -0.01269 -0.93570 D29 -3.08642 -0.00082 0.00000 -0.00987 -0.00978 -3.09620 D30 -3.10948 -0.00063 0.00000 -0.00623 -0.00622 -3.11570 D31 1.01030 0.00030 0.00000 -0.00361 -0.00331 1.00699 D32 -1.45808 -0.00199 0.00000 -0.03997 -0.03950 -1.49758 D33 -3.07253 -0.00098 0.00000 -0.02195 -0.02215 -3.09468 D34 -0.90456 -0.00149 0.00000 -0.03730 -0.03706 -0.94162 D35 -1.06463 -0.00425 0.00000 -0.05423 -0.05354 -1.11817 D36 2.19492 0.00055 0.00000 0.01305 0.01363 2.20855 D37 0.58101 -0.00124 0.00000 -0.01558 -0.01495 0.56605 D38 0.95158 0.00160 0.00000 0.00982 0.01002 0.96159 D39 3.11361 0.00083 0.00000 0.00810 0.00798 3.12158 D40 3.13266 0.00047 0.00000 0.00445 0.00447 3.13712 D41 -0.98850 -0.00029 0.00000 0.00273 0.00242 -0.98607 D42 1.45465 0.00189 0.00000 0.04072 0.04018 1.49482 D43 3.08990 0.00086 0.00000 0.02080 0.02097 3.11087 D44 0.92472 0.00140 0.00000 0.03661 0.03626 0.96099 D45 0.09232 0.00023 0.00000 -0.00479 -0.00409 0.08822 D46 1.97502 -0.00029 0.00000 -0.00950 -0.00942 1.96559 D47 -1.29794 -0.00548 0.00000 -0.08021 -0.08012 -1.37806 D48 -1.82696 0.00264 0.00000 0.03713 0.03765 -1.78931 D49 0.05574 0.00212 0.00000 0.03243 0.03232 0.08806 D50 3.06597 -0.00307 0.00000 -0.03829 -0.03838 3.02759 D51 1.26880 0.00109 0.00000 0.00571 0.00603 1.27484 D52 -3.13168 0.00057 0.00000 0.00100 0.00071 -3.13098 D53 -0.12145 -0.00462 0.00000 -0.06971 -0.07000 -0.19145 D54 -0.12203 -0.00002 0.00000 0.00763 0.00697 -0.11506 D55 -1.98453 0.00005 0.00000 0.00773 0.00765 -1.97689 D56 1.28339 0.00525 0.00000 0.07856 0.07846 1.36184 D57 1.80555 -0.00233 0.00000 -0.03384 -0.03430 1.77124 D58 -0.05695 -0.00226 0.00000 -0.03374 -0.03363 -0.09059 D59 -3.07222 0.00294 0.00000 0.03709 0.03718 -3.03504 D60 -1.29022 -0.00078 0.00000 -0.00242 -0.00269 -1.29291 D61 3.13047 -0.00071 0.00000 -0.00232 -0.00202 3.12845 D62 0.11520 0.00449 0.00000 0.06851 0.06879 0.18399 D63 -0.57399 0.00068 0.00000 0.01012 0.00995 -0.56404 D64 1.09998 0.00403 0.00000 0.04877 0.04829 1.14827 D65 -2.16772 -0.00095 0.00000 -0.01891 -0.01923 -2.18695 D66 0.56343 -0.00086 0.00000 -0.01109 -0.01089 0.55253 D67 -1.11647 -0.00350 0.00000 -0.04385 -0.04336 -1.15982 D68 2.14638 0.00149 0.00000 0.02394 0.02426 2.17064 Item Value Threshold Converged? Maximum Force 0.009207 0.000450 NO RMS Force 0.002735 0.000300 NO Maximum Displacement 0.109887 0.001800 NO RMS Displacement 0.020373 0.001200 NO Predicted change in Energy=-1.188992D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716892 2.118341 -1.505939 2 1 0 -0.924860 1.116611 -1.174596 3 6 0 0.589425 2.561232 -1.489303 4 1 0 1.391944 1.901173 -1.221771 5 1 0 0.864930 3.501138 -1.901200 6 6 0 -1.776040 2.930182 -1.855071 7 1 0 -2.779810 2.551042 -1.868263 8 1 0 -1.626971 3.890913 -2.284450 9 6 0 -0.512904 4.679450 -0.175027 10 1 0 -0.310185 5.656119 -0.576932 11 6 0 0.547763 3.885472 0.205299 12 1 0 1.553163 4.259261 0.179952 13 1 0 0.398787 2.956581 0.701339 14 6 0 -1.816830 4.233331 -0.142267 15 1 0 -2.628112 4.872904 -0.431667 16 1 0 -2.076787 3.317460 0.332031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075408 0.000000 3 C 1.379454 2.116372 0.000000 4 H 2.138949 2.446496 1.072981 0.000000 5 H 2.137877 3.068756 1.062537 1.816386 0.000000 6 C 1.379411 2.115796 2.421846 3.390583 2.702377 7 H 2.138724 2.445323 3.390496 4.271278 3.766682 8 H 2.139236 3.069443 2.704204 3.768581 2.551151 9 C 2.893478 3.723260 2.725674 3.527456 2.503301 10 H 3.680262 4.619757 3.349633 4.172850 2.789000 11 C 2.765942 3.426268 2.151051 2.585848 2.164634 12 H 3.546677 4.225121 2.568756 2.747981 2.319399 13 H 2.611410 2.942221 2.234179 2.408028 2.699452 14 C 2.746388 3.402243 3.224978 4.111024 3.289648 15 H 3.520573 4.190793 4.100606 5.061255 4.030212 16 H 2.581731 2.905270 3.316297 4.056139 3.697939 6 7 8 9 10 6 C 0.000000 7 H 1.073068 0.000000 8 H 1.062823 1.815903 0.000000 9 C 2.734593 3.540626 2.512489 0.000000 10 H 3.348597 4.172299 2.786663 1.075408 0.000000 11 C 3.249271 4.141630 3.305805 1.378428 2.117345 12 H 4.122059 5.088011 4.040076 2.138037 2.448704 13 H 3.356457 4.107408 3.727145 2.137166 3.069873 14 C 2.152570 2.595475 2.177669 1.378520 2.117365 15 H 2.554657 2.734567 2.323660 2.139485 2.450982 16 H 2.241394 2.433707 2.716092 2.134914 3.068618 11 12 13 14 15 11 C 0.000000 12 H 1.072936 0.000000 13 H 1.063526 1.816977 0.000000 14 C 2.415183 3.385462 2.692717 0.000000 15 H 3.386286 4.270094 3.757409 1.072840 0.000000 16 H 2.688301 3.753219 2.528851 1.063653 1.818406 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 1.432448 0.080249 0.245878 2 1 0 2.032666 0.113095 1.137597 3 6 0 0.956850 1.266312 -0.273693 4 1 0 1.237021 2.208386 0.156759 5 1 0 0.448470 1.302676 -1.206008 6 6 0 1.106721 -1.150870 -0.284238 7 1 0 1.502845 -2.054569 0.137530 8 1 0 0.604215 -1.243697 -1.216151 9 6 0 -1.410978 -0.083726 -0.264276 10 1 0 -1.947716 -0.124454 -1.195273 11 6 0 -1.118556 1.148748 0.279380 12 1 0 -1.486951 2.050866 -0.169685 13 1 0 -0.681978 1.242661 1.244609 14 6 0 -0.963423 -1.261395 0.295286 15 1 0 -1.213306 -2.210336 -0.138366 16 1 0 -0.513635 -1.280540 1.258967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6218408 3.8415623 2.3804030 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5210615206 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.589204626 A.U. after 12 cycles Convg = 0.5404D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003741430 -0.005860888 -0.025187978 2 1 -0.000288895 0.000944109 0.002959004 3 6 -0.001914236 0.011327058 0.011790466 4 1 0.000337012 -0.000353447 -0.001487083 5 1 0.003492834 -0.008226625 -0.024444750 6 6 0.002072345 0.011344440 0.013830771 7 1 -0.000023760 -0.000171200 -0.001072788 8 1 0.001743439 -0.007653777 -0.024066049 9 6 -0.003426839 0.008440117 0.029619962 10 1 0.000269353 -0.000919752 -0.002473380 11 6 -0.003019297 -0.011536323 -0.011921239 12 1 -0.000010727 0.000382514 0.001770356 13 1 -0.001589576 0.006777523 0.020328759 14 6 0.001746547 -0.012286391 -0.012278393 15 1 -0.000371302 0.000798923 0.002561458 16 1 -0.002758327 0.006993719 0.020070884 ------------------------------------------------------------------- Cartesian Forces: Max 0.029619962 RMS 0.010305504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007447545 RMS 0.002284472 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03741 0.00323 0.00548 0.00799 0.01048 Eigenvalues --- 0.01270 0.01352 0.01380 0.01584 0.01601 Eigenvalues --- 0.01674 0.01722 0.01963 0.02010 0.02309 Eigenvalues --- 0.02434 0.02488 0.02586 0.03732 0.04927 Eigenvalues --- 0.05216 0.05541 0.08142 0.08156 0.08348 Eigenvalues --- 0.09459 0.09908 0.10197 0.24955 0.26239 Eigenvalues --- 0.30514 0.31730 0.35367 0.37417 0.38918 Eigenvalues --- 0.39820 0.40206 0.40218 0.40314 0.40326 Eigenvalues --- 0.41770 0.43907 Eigenvectors required to have negative eigenvalues: R14 R8 A36 A44 A23 1 0.38792 -0.38292 0.16539 -0.16352 -0.16106 A15 D35 D25 D64 D67 1 0.16072 0.13364 0.13019 0.12951 0.12595 RFO step: Lambda0=4.488962929D-07 Lambda=-2.25867940D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.01996689 RMS(Int)= 0.00073928 Iteration 2 RMS(Cart)= 0.00053102 RMS(Int)= 0.00045121 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00045121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03223 0.00009 0.00000 -0.00032 -0.00032 2.03191 R2 2.60679 -0.00177 0.00000 -0.00002 -0.00044 2.60635 R3 2.60671 -0.00154 0.00000 0.00021 -0.00021 2.60650 R4 4.93485 0.00334 0.00000 0.05182 0.05208 4.98693 R5 4.87876 0.00424 0.00000 0.06163 0.06186 4.94063 R6 2.02764 0.00010 0.00000 0.00059 0.00059 2.02823 R7 2.00790 -0.00160 0.00000 0.00087 0.00142 2.00932 R8 4.06490 -0.00119 0.00000 -0.04904 -0.04936 4.01554 R9 4.22199 0.00627 0.00000 0.07832 0.07833 4.30032 R10 4.73055 0.00606 0.00000 0.08459 0.08482 4.81538 R11 4.09057 0.00745 0.00000 0.09752 0.09749 4.18806 R12 2.02780 0.00010 0.00000 0.00056 0.00056 2.02836 R13 2.00844 -0.00161 0.00000 0.00093 0.00143 2.00987 R14 4.06777 -0.00148 0.00000 -0.05046 -0.05079 4.01698 R15 4.23562 0.00586 0.00000 0.07390 0.07390 4.30952 R16 4.74792 0.00514 0.00000 0.07500 0.07528 4.82320 R17 4.11520 0.00711 0.00000 0.09304 0.09302 4.20822 R18 2.03223 0.00014 0.00000 -0.00029 -0.00029 2.03193 R19 2.60485 -0.00171 0.00000 0.00034 -0.00028 2.60458 R20 2.60503 -0.00153 0.00000 0.00048 -0.00016 2.60487 R21 2.02755 0.00008 0.00000 0.00060 0.00060 2.02816 R22 2.00977 -0.00133 0.00000 0.00095 0.00124 2.01101 R23 2.02737 0.00007 0.00000 0.00061 0.00061 2.02799 R24 2.01001 -0.00140 0.00000 0.00090 0.00122 2.01123 A1 2.06972 0.00041 0.00000 0.00336 0.00326 2.07298 A2 2.06885 0.00045 0.00000 0.00321 0.00306 2.07191 A3 1.69229 -0.00168 0.00000 -0.03284 -0.03261 1.65967 A4 1.68246 -0.00166 0.00000 -0.03244 -0.03217 1.65029 A5 2.14267 -0.00094 0.00000 -0.00870 -0.00907 2.13360 A6 1.91889 -0.00046 0.00000 -0.00536 -0.00580 1.91309 A7 1.93163 -0.00085 0.00000 -0.00910 -0.00957 1.92206 A8 1.01715 -0.00177 0.00000 -0.01830 -0.01866 0.99850 A9 2.11038 -0.00049 0.00000 -0.00205 -0.00216 2.10823 A10 2.12336 0.00037 0.00000 -0.00435 -0.00607 2.11729 A11 1.76075 -0.00063 0.00000 -0.00386 -0.00398 1.75677 A12 2.03408 -0.00056 0.00000 -0.00538 -0.00584 2.02825 A13 1.76886 -0.00009 0.00000 -0.00386 -0.00426 1.76460 A14 1.49893 0.00026 0.00000 0.00096 0.00107 1.50000 A15 1.81903 0.00380 0.00000 0.06895 0.06889 1.88792 A16 1.57715 -0.00361 0.00000 -0.06097 -0.06089 1.51626 A17 2.10995 -0.00054 0.00000 -0.00190 -0.00197 2.10798 A18 2.12535 0.00045 0.00000 -0.00471 -0.00660 2.11875 A19 1.74107 -0.00012 0.00000 0.00104 0.00098 1.74205 A20 2.03266 -0.00062 0.00000 -0.00527 -0.00567 2.02699 A21 1.77824 -0.00045 0.00000 -0.00693 -0.00738 1.77086 A22 1.51830 -0.00012 0.00000 -0.00323 -0.00312 1.51518 A23 1.83055 0.00380 0.00000 0.06757 0.06756 1.89811 A24 1.57750 -0.00368 0.00000 -0.06041 -0.06040 1.51710 A25 1.06717 -0.00220 0.00000 -0.02558 -0.02608 1.04108 A26 1.63687 -0.00136 0.00000 -0.02908 -0.02872 1.60816 A27 1.96566 -0.00103 0.00000 -0.01146 -0.01202 1.95364 A28 1.62567 -0.00130 0.00000 -0.02761 -0.02730 1.59837 A29 1.97367 -0.00124 0.00000 -0.01429 -0.01484 1.95883 A30 2.07280 0.00053 0.00000 0.00298 0.00265 2.07545 A31 2.07270 0.00051 0.00000 0.00291 0.00258 2.07528 A32 2.13515 -0.00115 0.00000 -0.00847 -0.00850 2.12666 A33 1.72353 0.00019 0.00000 0.00398 0.00385 1.72738 A34 1.74946 -0.00026 0.00000 -0.00342 -0.00381 1.74565 A35 1.47220 0.00015 0.00000 0.00123 0.00158 1.47378 A36 1.89582 0.00322 0.00000 0.06083 0.06055 1.95637 A37 2.11047 -0.00056 0.00000 -0.00201 -0.00218 2.10829 A38 2.12232 0.00044 0.00000 -0.00518 -0.00684 2.11549 A39 2.03371 -0.00062 0.00000 -0.00517 -0.00567 2.02804 A40 1.51674 -0.00320 0.00000 -0.05205 -0.05212 1.46462 A41 1.73056 -0.00021 0.00000 0.00072 0.00056 1.73112 A42 1.73209 0.00024 0.00000 0.00199 0.00166 1.73375 A43 1.46491 0.00060 0.00000 0.00622 0.00650 1.47141 A44 1.90134 0.00318 0.00000 0.05917 0.05889 1.96023 A45 2.11291 -0.00049 0.00000 -0.00200 -0.00221 2.11070 A46 2.11815 0.00031 0.00000 -0.00498 -0.00651 2.11164 A47 2.03621 -0.00055 0.00000 -0.00517 -0.00578 2.03043 A48 1.52452 -0.00314 0.00000 -0.05232 -0.05232 1.47220 D1 0.07820 0.00172 0.00000 0.03505 0.03493 0.11313 D2 3.02589 -0.00259 0.00000 -0.03914 -0.03919 2.98670 D3 -1.84878 0.00248 0.00000 0.04346 0.04393 -1.80485 D4 -3.13133 0.00022 0.00000 -0.00216 -0.00248 -3.13381 D5 -0.18364 -0.00408 0.00000 -0.07635 -0.07661 -0.26024 D6 1.22488 0.00099 0.00000 0.00625 0.00652 1.23139 D7 1.98819 -0.00049 0.00000 -0.00821 -0.00811 1.98009 D8 -1.34730 -0.00480 0.00000 -0.08240 -0.08223 -1.42953 D9 0.06121 0.00027 0.00000 0.00020 0.00090 0.06211 D10 -0.07989 -0.00183 0.00000 -0.03579 -0.03568 -0.11556 D11 -3.02825 0.00266 0.00000 0.03945 0.03948 -2.98878 D12 1.84463 -0.00269 0.00000 -0.04437 -0.04488 1.79975 D13 3.12961 -0.00034 0.00000 0.00140 0.00170 3.13132 D14 0.18125 0.00415 0.00000 0.07664 0.07686 0.25811 D15 -1.22905 -0.00120 0.00000 -0.00718 -0.00750 -1.23655 D16 -2.01108 0.00068 0.00000 0.01121 0.01109 -1.99999 D17 1.32374 0.00517 0.00000 0.08645 0.08624 1.40998 D18 -0.08656 -0.00018 0.00000 0.00263 0.00189 -0.08467 D19 3.11832 -0.00047 0.00000 -0.01333 -0.01368 3.10464 D20 -0.99913 -0.00121 0.00000 -0.03101 -0.03065 -1.02978 D21 -1.53754 -0.00155 0.00000 -0.03307 -0.03277 -1.57031 D22 -3.10069 0.00053 0.00000 0.01202 0.01234 -3.08835 D23 1.02588 0.00109 0.00000 0.02679 0.02655 1.05243 D24 1.53757 0.00161 0.00000 0.03207 0.03184 1.56942 D25 1.12745 0.00319 0.00000 0.05251 0.05163 1.17908 D26 -2.20000 -0.00093 0.00000 -0.01826 -0.01887 -2.21888 D27 -0.58537 0.00115 0.00000 0.01662 0.01596 -0.56941 D28 -0.93570 -0.00132 0.00000 -0.01043 -0.01071 -0.94642 D29 -3.09620 -0.00070 0.00000 -0.00852 -0.00846 -3.10467 D30 -3.11570 -0.00052 0.00000 -0.00530 -0.00532 -3.12101 D31 1.00699 0.00010 0.00000 -0.00339 -0.00307 1.00392 D32 -1.49758 -0.00196 0.00000 -0.03990 -0.03948 -1.53707 D33 -3.09468 -0.00110 0.00000 -0.02300 -0.02327 -3.11795 D34 -0.94162 -0.00162 0.00000 -0.03952 -0.03926 -0.98088 D35 -1.11817 -0.00359 0.00000 -0.05631 -0.05541 -1.17358 D36 2.20855 0.00071 0.00000 0.01542 0.01604 2.22460 D37 0.56605 -0.00093 0.00000 -0.01426 -0.01365 0.55240 D38 0.96159 0.00118 0.00000 0.00753 0.00780 0.96940 D39 3.12158 0.00067 0.00000 0.00623 0.00614 3.12772 D40 3.13712 0.00040 0.00000 0.00341 0.00344 3.14056 D41 -0.98607 -0.00012 0.00000 0.00211 0.00178 -0.98430 D42 1.49482 0.00190 0.00000 0.04069 0.04021 1.53504 D43 3.11087 0.00100 0.00000 0.02187 0.02211 3.13299 D44 0.96099 0.00154 0.00000 0.03844 0.03810 0.99909 D45 0.08822 0.00015 0.00000 -0.00512 -0.00436 0.08386 D46 1.96559 -0.00024 0.00000 -0.00729 -0.00716 1.95843 D47 -1.37806 -0.00478 0.00000 -0.08194 -0.08168 -1.45975 D48 -1.78931 0.00240 0.00000 0.03904 0.03955 -1.74976 D49 0.08806 0.00201 0.00000 0.03687 0.03675 0.12481 D50 3.02759 -0.00253 0.00000 -0.03778 -0.03777 2.98982 D51 1.27484 0.00061 0.00000 -0.00016 0.00015 1.27498 D52 -3.13098 0.00022 0.00000 -0.00234 -0.00265 -3.13363 D53 -0.19145 -0.00432 0.00000 -0.07698 -0.07718 -0.26863 D54 -0.11506 0.00003 0.00000 0.00821 0.00748 -0.10757 D55 -1.97689 0.00006 0.00000 0.00599 0.00585 -1.97104 D56 1.36184 0.00463 0.00000 0.08107 0.08081 1.44266 D57 1.77124 -0.00215 0.00000 -0.03589 -0.03634 1.73490 D58 -0.09059 -0.00212 0.00000 -0.03811 -0.03798 -0.12856 D59 -3.03504 0.00245 0.00000 0.03697 0.03699 -2.99805 D60 -1.29291 -0.00037 0.00000 0.00331 0.00305 -1.28985 D61 3.12845 -0.00034 0.00000 0.00110 0.00142 3.12987 D62 0.18399 0.00424 0.00000 0.07617 0.07639 0.26038 D63 -0.56404 0.00059 0.00000 0.00995 0.00977 -0.55428 D64 1.14827 0.00333 0.00000 0.05010 0.04945 1.19772 D65 -2.18695 -0.00102 0.00000 -0.02108 -0.02142 -2.20837 D66 0.55253 -0.00071 0.00000 -0.01040 -0.01020 0.54234 D67 -1.15982 -0.00293 0.00000 -0.04585 -0.04522 -1.20504 D68 2.17064 0.00145 0.00000 0.02573 0.02606 2.19670 Item Value Threshold Converged? Maximum Force 0.007448 0.000450 NO RMS Force 0.002284 0.000300 NO Maximum Displacement 0.108247 0.001800 NO RMS Displacement 0.020075 0.001200 NO Predicted change in Energy=-1.046242D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713080 2.130830 -1.507482 2 1 0 -0.923280 1.138662 -1.150332 3 6 0 0.590686 2.580424 -1.489848 4 1 0 1.395564 1.921550 -1.225251 5 1 0 0.866500 3.494148 -1.958481 6 6 0 -1.769036 2.948804 -1.851493 7 1 0 -2.773822 2.571591 -1.866405 8 1 0 -1.611724 3.882193 -2.336503 9 6 0 -0.516748 4.667851 -0.168983 10 1 0 -0.311838 5.636387 -0.588650 11 6 0 0.540432 3.865109 0.202010 12 1 0 1.546624 4.238068 0.183193 13 1 0 0.383937 2.962694 0.743897 14 6 0 -1.818175 4.214241 -0.144204 15 1 0 -2.631311 4.855377 -0.426045 16 1 0 -2.078106 3.323281 0.376716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075239 0.000000 3 C 1.379222 2.118028 0.000000 4 H 2.137717 2.448584 1.073291 0.000000 5 H 2.134739 3.066714 1.063289 1.814002 0.000000 6 C 1.379300 2.117439 2.415529 3.385575 2.693491 7 H 2.137698 2.447561 3.385526 4.268185 3.756532 8 H 2.135909 3.067234 2.694816 3.758029 2.536744 9 C 2.875170 3.685579 2.707111 3.509246 2.548187 10 H 3.646118 4.573716 3.311438 4.137692 2.802517 11 C 2.738866 3.377100 2.124930 2.558466 2.216226 12 H 3.522088 4.181511 2.541785 2.715288 2.367014 13 H 2.638968 2.936667 2.275630 2.446408 2.796097 14 C 2.724034 3.357427 3.206669 4.093068 3.319279 15 H 3.503181 4.154027 4.085139 5.045968 4.054132 16 H 2.614467 2.904834 3.340412 4.074007 3.762053 6 7 8 9 10 6 C 0.000000 7 H 1.073362 0.000000 8 H 1.063577 1.813599 0.000000 9 C 2.711860 3.517091 2.552326 0.000000 10 H 3.307763 4.133642 2.796764 1.075253 0.000000 11 C 3.223373 4.115315 3.328080 1.378282 2.118710 12 H 4.098262 5.064016 4.055943 2.136878 2.450494 13 H 3.372171 4.115590 3.783781 2.133576 3.067314 14 C 2.125695 2.564670 2.226892 1.378437 2.118746 15 H 2.531885 2.703817 2.374131 2.138370 2.452830 16 H 2.280498 2.465898 2.809173 2.131548 3.066283 11 12 13 14 15 11 C 0.000000 12 H 1.073254 0.000000 13 H 1.064183 1.814610 0.000000 14 C 2.409313 3.380774 2.684100 0.000000 15 H 3.381574 4.267012 3.747364 1.073164 0.000000 16 H 2.679710 3.743389 2.515254 1.064298 1.815979 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 1.420717 0.064562 0.256438 2 1 0 1.985256 0.088280 1.171244 3 6 0 0.960554 1.253099 -0.270707 4 1 0 1.246187 2.193031 0.161609 5 1 0 0.521582 1.295262 -1.238235 6 6 0 1.080132 -1.159448 -0.280469 7 1 0 1.459481 -2.069782 0.143197 8 1 0 0.645146 -1.238453 -1.247807 9 6 0 -1.402350 -0.067935 -0.272091 10 1 0 -1.909087 -0.099591 -1.219923 11 6 0 -1.090545 1.157519 0.276271 12 1 0 -1.445639 2.066121 -0.171196 13 1 0 -0.715207 1.238061 1.268803 14 6 0 -0.965717 -1.248520 0.289746 15 1 0 -1.226165 -2.195153 -0.143535 16 1 0 -0.578298 -1.273436 1.280714 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6217955 3.8969592 2.4116518 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0812985800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.599502397 A.U. after 12 cycles Convg = 0.6200D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002989593 -0.006685085 -0.022811830 2 1 -0.000253715 0.001022879 0.002945102 3 6 -0.000713179 0.010439900 0.011732789 4 1 0.000297357 -0.000373146 -0.001320348 5 1 0.002916706 -0.006699544 -0.020138884 6 6 0.000636250 0.010629891 0.012984179 7 1 -0.000022577 -0.000242518 -0.001021047 8 1 0.001360460 -0.006259383 -0.019832377 9 6 -0.002785197 0.008556897 0.026072281 10 1 0.000244525 -0.000958763 -0.002420727 11 6 -0.001110874 -0.010618285 -0.011280190 12 1 0.000006294 0.000409554 0.001603724 13 1 -0.001213241 0.005346608 0.016744249 14 6 0.000425979 -0.010884324 -0.011947048 15 1 -0.000312506 0.000737400 0.002148641 16 1 -0.002465874 0.005577918 0.016541487 ------------------------------------------------------------------- Cartesian Forces: Max 0.026072281 RMS 0.009023994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005750370 RMS 0.001877790 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03729 0.00323 0.00739 0.00809 0.01043 Eigenvalues --- 0.01270 0.01347 0.01375 0.01580 0.01597 Eigenvalues --- 0.01671 0.01718 0.01975 0.02003 0.02292 Eigenvalues --- 0.02434 0.02506 0.02588 0.03698 0.04896 Eigenvalues --- 0.05159 0.05495 0.08047 0.08121 0.08229 Eigenvalues --- 0.09409 0.09837 0.10136 0.24878 0.25942 Eigenvalues --- 0.30205 0.31321 0.35139 0.37315 0.38915 Eigenvalues --- 0.39767 0.40204 0.40216 0.40311 0.40324 Eigenvalues --- 0.41604 0.43942 Eigenvectors required to have negative eigenvalues: R14 R8 A36 A44 A23 1 -0.38913 0.38365 -0.16306 0.16158 0.15993 A15 D35 D25 D64 D67 1 -0.15892 -0.13140 -0.12771 -0.12724 -0.12404 RFO step: Lambda0=3.398847564D-07 Lambda=-1.78178894D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.01911988 RMS(Int)= 0.00077784 Iteration 2 RMS(Cart)= 0.00055486 RMS(Int)= 0.00048948 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00048948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03191 0.00008 0.00000 -0.00030 -0.00030 2.03160 R2 2.60635 -0.00035 0.00000 0.00192 0.00139 2.60774 R3 2.60650 -0.00020 0.00000 0.00202 0.00150 2.60800 R4 4.98693 0.00312 0.00000 0.05759 0.05796 5.04489 R5 4.94063 0.00377 0.00000 0.06677 0.06711 5.00773 R6 2.02823 0.00013 0.00000 0.00075 0.00075 2.02898 R7 2.00932 -0.00059 0.00000 0.00312 0.00367 2.01299 R8 4.01554 -0.00147 0.00000 -0.05250 -0.05287 3.96266 R9 4.30032 0.00475 0.00000 0.07129 0.07128 4.37160 R10 4.81538 0.00522 0.00000 0.09057 0.09091 4.90628 R11 4.18806 0.00575 0.00000 0.09263 0.09251 4.28057 R12 2.02836 0.00012 0.00000 0.00071 0.00071 2.02907 R13 2.00987 -0.00060 0.00000 0.00311 0.00361 2.01348 R14 4.01698 -0.00170 0.00000 -0.05363 -0.05400 3.96298 R15 4.30952 0.00445 0.00000 0.06733 0.06730 4.37682 R16 4.82320 0.00456 0.00000 0.08284 0.08322 4.90642 R17 4.20822 0.00547 0.00000 0.08790 0.08782 4.29603 R18 2.03193 0.00013 0.00000 -0.00025 -0.00025 2.03169 R19 2.60458 -0.00021 0.00000 0.00237 0.00168 2.60626 R20 2.60487 -0.00010 0.00000 0.00238 0.00167 2.60654 R21 2.02816 0.00012 0.00000 0.00079 0.00079 2.02894 R22 2.01101 -0.00037 0.00000 0.00303 0.00331 2.01432 R23 2.02799 0.00011 0.00000 0.00082 0.00082 2.02880 R24 2.01123 -0.00042 0.00000 0.00296 0.00326 2.01450 A1 2.07298 0.00031 0.00000 0.00251 0.00228 2.07527 A2 2.07191 0.00034 0.00000 0.00251 0.00223 2.07414 A3 1.65967 -0.00148 0.00000 -0.03317 -0.03289 1.62679 A4 1.65029 -0.00144 0.00000 -0.03235 -0.03202 1.61827 A5 2.13360 -0.00080 0.00000 -0.00923 -0.00972 2.12388 A6 1.91309 -0.00040 0.00000 -0.00921 -0.00971 1.90338 A7 1.92206 -0.00069 0.00000 -0.01242 -0.01296 1.90911 A8 0.99850 -0.00115 0.00000 -0.01753 -0.01787 0.98062 A9 2.10823 -0.00037 0.00000 -0.00295 -0.00312 2.10511 A10 2.11729 -0.00006 0.00000 -0.00825 -0.01015 2.10714 A11 1.75677 -0.00032 0.00000 0.00018 0.00014 1.75690 A12 2.02825 -0.00039 0.00000 -0.00632 -0.00693 2.02132 A13 1.76460 -0.00016 0.00000 -0.00335 -0.00375 1.76084 A14 1.50000 0.00015 0.00000 0.00139 0.00144 1.50144 A15 1.88792 0.00332 0.00000 0.06846 0.06848 1.95641 A16 1.51626 -0.00293 0.00000 -0.06032 -0.06034 1.45591 A17 2.10798 -0.00039 0.00000 -0.00273 -0.00286 2.10511 A18 2.11875 -0.00005 0.00000 -0.00891 -0.01093 2.10783 A19 1.74205 0.00004 0.00000 0.00446 0.00448 1.74653 A20 2.02699 -0.00041 0.00000 -0.00603 -0.00658 2.02042 A21 1.77086 -0.00041 0.00000 -0.00581 -0.00627 1.76459 A22 1.51518 -0.00013 0.00000 -0.00232 -0.00227 1.51291 A23 1.89811 0.00330 0.00000 0.06680 0.06687 1.96498 A24 1.51710 -0.00296 0.00000 -0.05977 -0.05985 1.45725 A25 1.04108 -0.00158 0.00000 -0.02637 -0.02680 1.01428 A26 1.60816 -0.00115 0.00000 -0.02777 -0.02739 1.58076 A27 1.95364 -0.00091 0.00000 -0.01625 -0.01684 1.93680 A28 1.59837 -0.00111 0.00000 -0.02628 -0.02594 1.57243 A29 1.95883 -0.00106 0.00000 -0.01857 -0.01916 1.93967 A30 2.07545 0.00035 0.00000 0.00156 0.00111 2.07656 A31 2.07528 0.00034 0.00000 0.00144 0.00101 2.07629 A32 2.12666 -0.00088 0.00000 -0.00779 -0.00795 2.11871 A33 1.72738 0.00024 0.00000 0.00710 0.00702 1.73440 A34 1.74565 -0.00020 0.00000 -0.00146 -0.00184 1.74380 A35 1.47378 0.00018 0.00000 0.00366 0.00394 1.47772 A36 1.95637 0.00276 0.00000 0.05829 0.05807 2.01444 A37 2.10829 -0.00040 0.00000 -0.00317 -0.00341 2.10489 A38 2.11549 -0.00004 0.00000 -0.00862 -0.01038 2.10511 A39 2.02804 -0.00042 0.00000 -0.00617 -0.00679 2.02125 A40 1.46462 -0.00255 0.00000 -0.05086 -0.05099 1.41363 A41 1.73112 -0.00003 0.00000 0.00459 0.00447 1.73559 A42 1.73375 0.00016 0.00000 0.00327 0.00296 1.73671 A43 1.47141 0.00049 0.00000 0.00754 0.00777 1.47918 A44 1.96023 0.00274 0.00000 0.05675 0.05652 2.01675 A45 2.11070 -0.00037 0.00000 -0.00338 -0.00366 2.10703 A46 2.11164 -0.00009 0.00000 -0.00797 -0.00963 2.10202 A47 2.03043 -0.00040 0.00000 -0.00648 -0.00720 2.02323 A48 1.47220 -0.00253 0.00000 -0.05135 -0.05140 1.42080 D1 0.11313 0.00165 0.00000 0.04138 0.04124 0.15437 D2 2.98670 -0.00206 0.00000 -0.03783 -0.03780 2.94890 D3 -1.80485 0.00223 0.00000 0.04661 0.04706 -1.75779 D4 -3.13381 -0.00002 0.00000 -0.00560 -0.00592 -3.13974 D5 -0.26024 -0.00373 0.00000 -0.08482 -0.08496 -0.34520 D6 1.23139 0.00056 0.00000 -0.00037 -0.00010 1.23130 D7 1.98009 -0.00028 0.00000 -0.00438 -0.00424 1.97585 D8 -1.42953 -0.00399 0.00000 -0.08359 -0.08328 -1.51281 D9 0.06211 0.00030 0.00000 0.00085 0.00159 0.06369 D10 -0.11556 -0.00174 0.00000 -0.04191 -0.04177 -0.15734 D11 -2.98878 0.00210 0.00000 0.03788 0.03781 -2.95097 D12 1.79975 -0.00237 0.00000 -0.04704 -0.04751 1.75224 D13 3.13132 -0.00007 0.00000 0.00504 0.00535 3.13667 D14 0.25811 0.00377 0.00000 0.08483 0.08493 0.34304 D15 -1.23655 -0.00070 0.00000 -0.00008 -0.00039 -1.23694 D16 -1.99999 0.00043 0.00000 0.00749 0.00732 -1.99267 D17 1.40998 0.00427 0.00000 0.08727 0.08690 1.49689 D18 -0.08467 -0.00020 0.00000 0.00236 0.00158 -0.08309 D19 3.10464 -0.00055 0.00000 -0.01226 -0.01264 3.09200 D20 -1.02978 -0.00114 0.00000 -0.03018 -0.02981 -1.05959 D21 -1.57031 -0.00140 0.00000 -0.03066 -0.03041 -1.60071 D22 -3.08835 0.00054 0.00000 0.01028 0.01063 -3.07772 D23 1.05243 0.00102 0.00000 0.02584 0.02558 1.07801 D24 1.56942 0.00143 0.00000 0.02983 0.02964 1.59906 D25 1.17908 0.00261 0.00000 0.05473 0.05371 1.23279 D26 -2.21888 -0.00094 0.00000 -0.02053 -0.02113 -2.24000 D27 -0.56941 0.00081 0.00000 0.01435 0.01372 -0.55569 D28 -0.94642 -0.00098 0.00000 -0.00813 -0.00850 -0.95492 D29 -3.10467 -0.00056 0.00000 -0.00657 -0.00654 -3.11121 D30 -3.12101 -0.00040 0.00000 -0.00379 -0.00382 -3.12484 D31 1.00392 0.00001 0.00000 -0.00223 -0.00187 1.00205 D32 -1.53707 -0.00172 0.00000 -0.03822 -0.03787 -1.57493 D33 -3.11795 -0.00106 0.00000 -0.02319 -0.02351 -3.14146 D34 -0.98088 -0.00153 0.00000 -0.04036 -0.04008 -1.02097 D35 -1.17358 -0.00289 0.00000 -0.05761 -0.05656 -1.23014 D36 2.22460 0.00078 0.00000 0.01816 0.01876 2.24336 D37 0.55240 -0.00065 0.00000 -0.01200 -0.01138 0.54103 D38 0.96940 0.00085 0.00000 0.00491 0.00527 0.97466 D39 3.12772 0.00050 0.00000 0.00373 0.00367 3.13140 D40 3.14056 0.00031 0.00000 0.00158 0.00162 -3.14100 D41 -0.98430 -0.00005 0.00000 0.00039 0.00002 -0.98427 D42 1.53504 0.00170 0.00000 0.03886 0.03846 1.57350 D43 3.13299 0.00099 0.00000 0.02173 0.02203 -3.12817 D44 0.99909 0.00146 0.00000 0.03855 0.03822 1.03731 D45 0.08386 0.00014 0.00000 -0.00497 -0.00416 0.07970 D46 1.95843 -0.00009 0.00000 -0.00308 -0.00289 1.95555 D47 -1.45975 -0.00390 0.00000 -0.08157 -0.08115 -1.54090 D48 -1.74976 0.00208 0.00000 0.04038 0.04086 -1.70890 D49 0.12481 0.00185 0.00000 0.04227 0.04213 0.16694 D50 2.98982 -0.00196 0.00000 -0.03622 -0.03613 2.95368 D51 1.27498 0.00018 0.00000 -0.00760 -0.00731 1.26768 D52 -3.13363 -0.00005 0.00000 -0.00571 -0.00604 -3.13967 D53 -0.26863 -0.00385 0.00000 -0.08420 -0.08430 -0.35292 D54 -0.10757 0.00001 0.00000 0.00845 0.00767 -0.09990 D55 -1.97104 -0.00003 0.00000 0.00256 0.00235 -1.96868 D56 1.44266 0.00382 0.00000 0.08170 0.08129 1.52394 D57 1.73490 -0.00189 0.00000 -0.03734 -0.03776 1.69714 D58 -0.12856 -0.00193 0.00000 -0.04323 -0.04308 -0.17164 D59 -2.99805 0.00192 0.00000 0.03591 0.03586 -2.96220 D60 -1.28985 0.00000 0.00000 0.01063 0.01039 -1.27946 D61 3.12987 -0.00004 0.00000 0.00474 0.00507 3.13494 D62 0.26038 0.00381 0.00000 0.08388 0.08401 0.34438 D63 -0.55428 0.00047 0.00000 0.00882 0.00863 -0.54565 D64 1.19772 0.00263 0.00000 0.05103 0.05028 1.24799 D65 -2.20837 -0.00101 0.00000 -0.02355 -0.02385 -2.23223 D66 0.54234 -0.00053 0.00000 -0.00862 -0.00840 0.53394 D67 -1.20504 -0.00235 0.00000 -0.04753 -0.04681 -1.25185 D68 2.19670 0.00133 0.00000 0.02766 0.02794 2.22464 Item Value Threshold Converged? Maximum Force 0.005750 0.000450 NO RMS Force 0.001878 0.000300 NO Maximum Displacement 0.104829 0.001800 NO RMS Displacement 0.019239 0.001200 NO Predicted change in Energy=-8.675895D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709280 2.141345 -1.512246 2 1 0 -0.921379 1.159811 -1.128323 3 6 0 0.592068 2.599854 -1.488839 4 1 0 1.399096 1.941606 -1.227648 5 1 0 0.866866 3.484982 -2.013954 6 6 0 -1.763070 2.967337 -1.846795 7 1 0 -2.768619 2.591183 -1.863849 8 1 0 -1.597372 3.870756 -2.386833 9 6 0 -0.520610 4.657899 -0.159256 10 1 0 -0.313571 5.618002 -0.596546 11 6 0 0.534581 3.844696 0.197657 12 1 0 1.541014 4.218490 0.185868 13 1 0 0.371362 2.969660 0.784072 14 6 0 -1.820025 4.195389 -0.147812 15 1 0 -2.633968 4.839589 -0.421881 16 1 0 -2.080471 3.330611 0.418523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075077 0.000000 3 C 1.379959 2.119957 0.000000 4 H 2.136854 2.450648 1.073688 0.000000 5 H 2.131035 3.064079 1.065228 1.812058 0.000000 6 C 1.380094 2.119386 2.410364 3.381533 2.685603 7 H 2.137020 2.449922 3.381557 4.265742 3.746753 8 H 2.131777 3.064317 2.686118 3.747553 2.521969 9 C 2.863429 3.651893 2.690984 3.493563 2.596292 10 H 3.616938 4.530749 3.274995 4.104560 2.819974 11 C 2.715210 3.329662 2.096952 2.529948 2.265178 12 H 3.501707 4.140772 2.514980 2.683723 2.414897 13 H 2.669639 2.933255 2.313351 2.481965 2.887911 14 C 2.704540 3.314167 3.187834 4.075332 3.347619 15 H 3.489103 4.119804 4.069659 5.031220 4.077437 16 H 2.649979 2.906647 3.363704 4.092262 3.824601 6 7 8 9 10 6 C 0.000000 7 H 1.073737 0.000000 8 H 1.065487 1.811805 0.000000 9 C 2.692488 3.497213 2.596364 0.000000 10 H 3.269586 4.098164 2.811785 1.075122 0.000000 11 C 3.198240 4.090505 3.350446 1.379171 2.120079 12 H 4.076037 5.042063 4.072981 2.135998 2.451591 13 H 3.387812 4.124829 3.839600 2.129702 3.064141 14 C 2.097117 2.533396 2.273362 1.379320 2.120045 15 H 2.508818 2.674459 2.423676 2.137350 2.453706 16 H 2.316113 2.495902 2.897441 2.128072 3.063407 11 12 13 14 15 11 C 0.000000 12 H 1.073670 0.000000 13 H 1.065932 1.812597 0.000000 14 C 2.405515 3.377641 2.678245 0.000000 15 H 3.378363 4.264458 3.739380 1.073597 0.000000 16 H 2.674241 3.735989 2.505075 1.066025 1.813740 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 1.412401 0.047553 0.265681 2 1 0 1.938984 0.062672 1.202843 3 6 0 0.964496 1.239149 -0.267019 4 1 0 1.257301 2.176490 0.167103 5 1 0 0.597901 1.285081 -1.266123 6 6 0 1.051797 -1.169618 -0.275723 7 1 0 1.414100 -2.086335 0.150045 8 1 0 0.687217 -1.235291 -1.274738 9 6 0 -1.397187 -0.050706 -0.278181 10 1 0 -1.873116 -0.073501 -1.241954 11 6 0 -1.060704 1.168302 0.272195 12 1 0 -1.402962 2.082759 -0.174342 13 1 0 -0.747552 1.237034 1.288770 14 6 0 -0.968401 -1.235417 0.283180 15 1 0 -1.241788 -2.178587 -0.150755 16 1 0 -0.644496 -1.265902 1.298348 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6209528 3.9485338 2.4394464 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5590144155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.608006619 A.U. after 12 cycles Convg = 0.4530D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002172268 -0.006910195 -0.019109661 2 1 -0.000212611 0.000990570 0.002742500 3 6 0.000038740 0.009013480 0.010212047 4 1 0.000224526 -0.000410866 -0.001128893 5 1 0.002411015 -0.005343097 -0.015175735 6 6 -0.000111459 0.009260055 0.010874184 7 1 -0.000008607 -0.000333095 -0.000924947 8 1 0.000672668 -0.004949553 -0.015015042 9 6 -0.002041286 0.008193086 0.021391560 10 1 0.000217083 -0.000871903 -0.002196429 11 6 -0.000049404 -0.009027855 -0.009537382 12 1 0.000001687 0.000448880 0.001390478 13 1 -0.000599258 0.003999484 0.012611928 14 6 -0.000306145 -0.009038700 -0.010273750 15 1 -0.000225067 0.000677116 0.001716180 16 1 -0.002184150 0.004302593 0.012422964 ------------------------------------------------------------------- Cartesian Forces: Max 0.021391560 RMS 0.007340260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004323100 RMS 0.001456104 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03713 0.00322 0.00786 0.00943 0.01037 Eigenvalues --- 0.01270 0.01342 0.01374 0.01574 0.01593 Eigenvalues --- 0.01668 0.01714 0.01988 0.01994 0.02271 Eigenvalues --- 0.02419 0.02518 0.02606 0.03650 0.04855 Eigenvalues --- 0.05082 0.05435 0.07915 0.08063 0.08075 Eigenvalues --- 0.09336 0.09738 0.10058 0.24770 0.25570 Eigenvalues --- 0.29822 0.30798 0.34844 0.37188 0.38911 Eigenvalues --- 0.39708 0.40202 0.40214 0.40308 0.40322 Eigenvalues --- 0.41405 0.43970 Eigenvectors required to have negative eigenvalues: R14 R8 A36 A44 A23 1 -0.39038 0.38440 -0.16097 0.15985 0.15917 A15 D35 D25 D64 D67 1 -0.15747 -0.12854 -0.12462 -0.12444 -0.12163 RFO step: Lambda0=2.562037535D-07 Lambda=-1.25206568D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.01777034 RMS(Int)= 0.00078689 Iteration 2 RMS(Cart)= 0.00055754 RMS(Int)= 0.00051213 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00051213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03160 0.00012 0.00000 -0.00016 -0.00016 2.03144 R2 2.60774 0.00060 0.00000 0.00396 0.00339 2.61114 R3 2.60800 0.00070 0.00000 0.00391 0.00336 2.61136 R4 5.04489 0.00276 0.00000 0.06482 0.06524 5.11012 R5 5.00773 0.00320 0.00000 0.07369 0.07408 5.08182 R6 2.02898 0.00015 0.00000 0.00100 0.00100 2.02998 R7 2.01299 -0.00007 0.00000 0.00469 0.00521 2.01820 R8 3.96266 -0.00143 0.00000 -0.05312 -0.05346 3.90921 R9 4.37160 0.00329 0.00000 0.06279 0.06278 4.43438 R10 4.90628 0.00432 0.00000 0.09952 0.09991 5.00619 R11 4.28057 0.00409 0.00000 0.08688 0.08668 4.36724 R12 2.02907 0.00014 0.00000 0.00096 0.00096 2.03003 R13 2.01348 -0.00007 0.00000 0.00460 0.00508 2.01856 R14 3.96298 -0.00160 0.00000 -0.05394 -0.05430 3.90868 R15 4.37682 0.00309 0.00000 0.05961 0.05957 4.43639 R16 4.90642 0.00390 0.00000 0.09413 0.09455 5.00096 R17 4.29603 0.00388 0.00000 0.08179 0.08163 4.37766 R18 2.03169 0.00016 0.00000 -0.00009 -0.00009 2.03160 R19 2.60626 0.00075 0.00000 0.00436 0.00365 2.60990 R20 2.60654 0.00083 0.00000 0.00431 0.00358 2.61012 R21 2.02894 0.00014 0.00000 0.00106 0.00106 2.03000 R22 2.01432 0.00013 0.00000 0.00442 0.00466 2.01898 R23 2.02880 0.00014 0.00000 0.00109 0.00109 2.02989 R24 2.01450 0.00010 0.00000 0.00437 0.00464 2.01913 A1 2.07527 0.00021 0.00000 0.00082 0.00042 2.07569 A2 2.07414 0.00023 0.00000 0.00097 0.00052 2.07466 A3 1.62679 -0.00116 0.00000 -0.03351 -0.03320 1.59358 A4 1.61827 -0.00112 0.00000 -0.03218 -0.03185 1.58643 A5 2.12388 -0.00066 0.00000 -0.00931 -0.00996 2.11393 A6 1.90338 -0.00036 0.00000 -0.01280 -0.01335 1.89003 A7 1.90911 -0.00056 0.00000 -0.01536 -0.01594 1.89317 A8 0.98062 -0.00064 0.00000 -0.01532 -0.01565 0.96498 A9 2.10511 -0.00030 0.00000 -0.00493 -0.00518 2.09993 A10 2.10714 -0.00028 0.00000 -0.01102 -0.01303 2.09412 A11 1.75690 -0.00008 0.00000 0.00454 0.00456 1.76147 A12 2.02132 -0.00027 0.00000 -0.00818 -0.00895 2.01238 A13 1.76084 -0.00016 0.00000 -0.00190 -0.00229 1.75856 A14 1.50144 0.00007 0.00000 0.00150 0.00152 1.50297 A15 1.95641 0.00261 0.00000 0.06626 0.06637 2.02278 A16 1.45591 -0.00215 0.00000 -0.05920 -0.05928 1.39663 A17 2.10511 -0.00031 0.00000 -0.00473 -0.00495 2.10016 A18 2.10783 -0.00029 0.00000 -0.01165 -0.01373 2.09409 A19 1.74653 0.00016 0.00000 0.00819 0.00827 1.75479 A20 2.02042 -0.00027 0.00000 -0.00781 -0.00853 2.01189 A21 1.76459 -0.00032 0.00000 -0.00373 -0.00415 1.76044 A22 1.51291 -0.00012 0.00000 -0.00179 -0.00177 1.51114 A23 1.96498 0.00259 0.00000 0.06422 0.06437 2.02934 A24 1.45725 -0.00217 0.00000 -0.05872 -0.05884 1.39841 A25 1.01428 -0.00101 0.00000 -0.02544 -0.02577 0.98851 A26 1.58076 -0.00084 0.00000 -0.02564 -0.02528 1.55548 A27 1.93680 -0.00079 0.00000 -0.02099 -0.02157 1.91523 A28 1.57243 -0.00081 0.00000 -0.02399 -0.02367 1.54876 A29 1.93967 -0.00088 0.00000 -0.02267 -0.02323 1.91644 A30 2.07656 0.00021 0.00000 -0.00045 -0.00101 2.07554 A31 2.07629 0.00020 0.00000 -0.00056 -0.00112 2.07516 A32 2.11871 -0.00068 0.00000 -0.00707 -0.00741 2.11130 A33 1.73440 0.00028 0.00000 0.01081 0.01076 1.74516 A34 1.74380 -0.00012 0.00000 0.00151 0.00119 1.74499 A35 1.47772 0.00018 0.00000 0.00589 0.00614 1.48386 A36 2.01444 0.00210 0.00000 0.05334 0.05316 2.06760 A37 2.10489 -0.00032 0.00000 -0.00537 -0.00571 2.09918 A38 2.10511 -0.00027 0.00000 -0.01065 -0.01246 2.09265 A39 2.02125 -0.00029 0.00000 -0.00815 -0.00889 2.01236 A40 1.41363 -0.00183 0.00000 -0.04870 -0.04883 1.36479 A41 1.73559 0.00012 0.00000 0.00918 0.00911 1.74470 A42 1.73671 0.00011 0.00000 0.00533 0.00506 1.74176 A43 1.47918 0.00036 0.00000 0.00831 0.00853 1.48771 A44 2.01675 0.00209 0.00000 0.05216 0.05198 2.06873 A45 2.10703 -0.00031 0.00000 -0.00574 -0.00611 2.10092 A46 2.10202 -0.00027 0.00000 -0.00982 -0.01157 2.09045 A47 2.02323 -0.00030 0.00000 -0.00865 -0.00946 2.01377 A48 1.42080 -0.00184 0.00000 -0.04958 -0.04965 1.37115 D1 0.15437 0.00148 0.00000 0.04862 0.04845 0.20282 D2 2.94890 -0.00147 0.00000 -0.03461 -0.03452 2.91438 D3 -1.75779 0.00185 0.00000 0.04983 0.05024 -1.70755 D4 -3.13974 -0.00017 0.00000 -0.00882 -0.00911 3.13434 D5 -0.34520 -0.00311 0.00000 -0.09206 -0.09207 -0.43728 D6 1.23130 0.00020 0.00000 -0.00761 -0.00732 1.22397 D7 1.97585 -0.00005 0.00000 0.00050 0.00064 1.97649 D8 -1.51281 -0.00300 0.00000 -0.08273 -0.08232 -1.59513 D9 0.06369 0.00032 0.00000 0.00171 0.00243 0.06612 D10 -0.15734 -0.00154 0.00000 -0.04881 -0.04864 -0.20598 D11 -2.95097 0.00149 0.00000 0.03440 0.03427 -2.91669 D12 1.75224 -0.00194 0.00000 -0.04961 -0.05002 1.70222 D13 3.13667 0.00011 0.00000 0.00861 0.00889 -3.13762 D14 0.34304 0.00314 0.00000 0.09182 0.09181 0.43485 D15 -1.23694 -0.00029 0.00000 0.00781 0.00751 -1.22943 D16 -1.99267 0.00016 0.00000 0.00287 0.00270 -1.98997 D17 1.49689 0.00319 0.00000 0.08608 0.08561 1.58250 D18 -0.08309 -0.00024 0.00000 0.00207 0.00131 -0.08178 D19 3.09200 -0.00048 0.00000 -0.00884 -0.00921 3.08280 D20 -1.05959 -0.00090 0.00000 -0.02729 -0.02692 -1.08651 D21 -1.60071 -0.00108 0.00000 -0.02585 -0.02565 -1.62636 D22 -3.07772 0.00044 0.00000 0.00624 0.00657 -3.07115 D23 1.07801 0.00080 0.00000 0.02286 0.02259 1.10060 D24 1.59906 0.00110 0.00000 0.02543 0.02529 1.62435 D25 1.23279 0.00195 0.00000 0.05561 0.05454 1.28733 D26 -2.24000 -0.00087 0.00000 -0.02316 -0.02368 -2.26368 D27 -0.55569 0.00048 0.00000 0.01018 0.00950 -0.54619 D28 -0.95492 -0.00069 0.00000 -0.00531 -0.00575 -0.96067 D29 -3.11121 -0.00040 0.00000 -0.00353 -0.00354 -3.11475 D30 -3.12484 -0.00028 0.00000 -0.00095 -0.00098 -3.12581 D31 1.00205 0.00001 0.00000 0.00084 0.00124 1.00329 D32 -1.57493 -0.00133 0.00000 -0.03413 -0.03385 -1.60879 D33 -3.14146 -0.00089 0.00000 -0.02151 -0.02183 3.11990 D34 -1.02097 -0.00124 0.00000 -0.03898 -0.03870 -1.05966 D35 -1.23014 -0.00213 0.00000 -0.05740 -0.05630 -1.28644 D36 2.24336 0.00076 0.00000 0.02132 0.02185 2.26521 D37 0.54103 -0.00037 0.00000 -0.00753 -0.00683 0.53419 D38 0.97466 0.00059 0.00000 0.00153 0.00194 0.97660 D39 3.13140 0.00033 0.00000 -0.00004 -0.00006 3.13134 D40 -3.14100 0.00020 0.00000 -0.00193 -0.00189 3.14029 D41 -0.98427 -0.00006 0.00000 -0.00350 -0.00389 -0.98816 D42 1.57350 0.00132 0.00000 0.03452 0.03422 1.60772 D43 -3.12817 0.00083 0.00000 0.01937 0.01967 -3.10850 D44 1.03731 0.00117 0.00000 0.03613 0.03583 1.07314 D45 0.07970 0.00018 0.00000 -0.00422 -0.00341 0.07630 D46 1.95555 0.00011 0.00000 0.00296 0.00317 1.95872 D47 -1.54090 -0.00284 0.00000 -0.07842 -0.07789 -1.61878 D48 -1.70890 0.00166 0.00000 0.04093 0.04134 -1.66756 D49 0.16694 0.00159 0.00000 0.04810 0.04792 0.21486 D50 2.95368 -0.00136 0.00000 -0.03328 -0.03314 2.92055 D51 1.26768 -0.00014 0.00000 -0.01600 -0.01573 1.25195 D52 -3.13967 -0.00021 0.00000 -0.00883 -0.00914 3.13437 D53 -0.35292 -0.00316 0.00000 -0.09021 -0.09021 -0.44313 D54 -0.09990 -0.00007 0.00000 0.00834 0.00754 -0.09236 D55 -1.96868 -0.00017 0.00000 -0.00227 -0.00251 -1.97119 D56 1.52394 0.00283 0.00000 0.08008 0.07954 1.60349 D57 1.69714 -0.00154 0.00000 -0.03793 -0.03830 1.65884 D58 -0.17164 -0.00164 0.00000 -0.04854 -0.04835 -0.21999 D59 -2.96220 0.00136 0.00000 0.03381 0.03370 -2.92849 D60 -1.27946 0.00026 0.00000 0.01898 0.01875 -1.26072 D61 3.13494 0.00016 0.00000 0.00836 0.00870 -3.13955 D62 0.34438 0.00316 0.00000 0.09072 0.09075 0.43513 D63 -0.54565 0.00029 0.00000 0.00554 0.00531 -0.54034 D64 1.24799 0.00191 0.00000 0.05081 0.05006 1.29806 D65 -2.23223 -0.00091 0.00000 -0.02628 -0.02647 -2.25870 D66 0.53394 -0.00031 0.00000 -0.00448 -0.00420 0.52973 D67 -1.25185 -0.00174 0.00000 -0.04832 -0.04760 -1.29945 D68 2.22464 0.00112 0.00000 0.02967 0.02984 2.25448 Item Value Threshold Converged? Maximum Force 0.004323 0.000450 NO RMS Force 0.001456 0.000300 NO Maximum Displacement 0.098910 0.001800 NO RMS Displacement 0.017889 0.001200 NO Predicted change in Energy=-6.468872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705426 2.149402 -1.521200 2 1 0 -0.919079 1.179725 -1.109266 3 6 0 0.593709 2.618766 -1.486735 4 1 0 1.401839 1.959408 -1.229600 5 1 0 0.868213 3.472790 -2.066295 6 6 0 -1.758409 2.984981 -1.841517 7 1 0 -2.763959 2.607496 -1.860971 8 1 0 -1.586893 3.856451 -2.434917 9 6 0 -0.524461 4.650295 -0.144838 10 1 0 -0.315296 5.601954 -0.599133 11 6 0 0.530313 3.825059 0.192613 12 1 0 1.536016 4.202571 0.188754 13 1 0 0.363307 2.977162 0.820832 14 6 0 -1.822278 4.177683 -0.152848 15 1 0 -2.635303 4.827437 -0.418667 16 1 0 -2.085671 3.340028 0.455927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074994 0.000000 3 C 1.381754 2.121757 0.000000 4 H 2.135813 2.451336 1.074219 0.000000 5 H 2.127163 3.060795 1.067988 1.809735 0.000000 6 C 1.381871 2.121230 2.406750 3.378374 2.680975 7 H 2.136083 2.450953 3.378478 4.262924 3.739460 8 H 2.127411 3.060750 2.680660 3.739530 2.512096 9 C 2.860347 3.623631 2.679198 3.482559 2.649162 10 H 3.594791 4.492315 3.242458 4.076049 2.843694 11 C 2.696671 3.285333 2.068664 2.502578 2.311046 12 H 3.487622 4.104868 2.490711 2.657350 2.462476 13 H 2.704162 2.932673 2.346571 2.513691 2.972554 14 C 2.689548 3.273874 3.169617 4.058949 3.375929 15 H 3.480212 4.090006 4.055307 5.018139 4.101752 16 H 2.689182 2.911644 3.387216 4.112158 3.886471 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.068177 1.809637 0.000000 9 C 2.678547 3.483316 2.646396 0.000000 10 H 3.236454 4.068779 2.834404 1.075075 0.000000 11 C 3.175163 4.068402 3.374532 1.381100 2.121148 12 H 4.056816 5.023487 4.093411 2.134785 2.450794 13 H 3.404385 4.136243 3.895681 2.126035 3.060446 14 C 2.068385 2.503983 2.316557 1.381215 2.121017 15 H 2.487586 2.650459 2.471283 2.135887 2.452525 16 H 2.347638 2.522834 2.978666 2.124875 3.060014 11 12 13 14 15 11 C 0.000000 12 H 1.074229 0.000000 13 H 1.068400 1.810082 0.000000 14 C 2.403825 3.375715 2.676954 0.000000 15 H 3.376322 4.261375 3.735175 1.074174 0.000000 16 H 2.673568 3.732557 2.502463 1.068479 1.810910 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 1.408581 0.029654 0.272910 2 1 0 1.894958 0.037152 1.231551 3 6 0 0.968956 1.225018 -0.262888 4 1 0 1.271487 2.158750 0.173649 5 1 0 0.676026 1.274432 -1.288729 6 6 0 1.022933 -1.181116 -0.270118 7 1 0 1.369419 -2.103023 0.158878 8 1 0 0.730199 -1.237069 -1.295875 9 6 0 -1.396765 -0.032404 -0.281864 10 1 0 -1.841932 -0.046808 -1.260335 11 6 0 -1.030121 1.180626 0.267291 12 1 0 -1.361649 2.099630 -0.179352 13 1 0 -0.777997 1.241590 1.303725 14 6 0 -0.971720 -1.222475 0.275651 15 1 0 -1.261105 -2.160517 -0.160449 16 1 0 -0.710588 -1.259954 1.311050 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6191260 3.9908770 2.4609921 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8935292316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.614315891 A.U. after 12 cycles Convg = 0.2147D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001350619 -0.006122192 -0.013866688 2 1 -0.000164070 0.000813832 0.002280492 3 6 0.000479115 0.006797787 0.007348530 4 1 0.000136210 -0.000414197 -0.000835910 5 1 0.001916988 -0.003839618 -0.009819484 6 6 -0.000433193 0.007056254 0.007596607 7 1 -0.000004656 -0.000380632 -0.000711584 8 1 -0.000068177 -0.003461207 -0.009841618 9 6 -0.001254417 0.006957516 0.015347703 10 1 0.000182815 -0.000642063 -0.001750189 11 6 0.000472361 -0.006656783 -0.006762100 12 1 0.000004019 0.000428482 0.001048964 13 1 0.000018978 0.002546189 0.008181750 14 6 -0.000666861 -0.006571617 -0.007389915 15 1 -0.000134251 0.000562606 0.001186765 16 1 -0.001835478 0.002925644 0.007986676 ------------------------------------------------------------------- Cartesian Forces: Max 0.015347703 RMS 0.005205248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003267354 RMS 0.001005317 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03693 0.00321 0.00786 0.01028 0.01078 Eigenvalues --- 0.01270 0.01339 0.01391 0.01566 0.01588 Eigenvalues --- 0.01664 0.01708 0.01983 0.02003 0.02253 Eigenvalues --- 0.02400 0.02513 0.02627 0.03588 0.04801 Eigenvalues --- 0.04988 0.05360 0.07750 0.07864 0.07992 Eigenvalues --- 0.09237 0.09608 0.09961 0.24625 0.25145 Eigenvalues --- 0.29386 0.30196 0.34494 0.37044 0.38905 Eigenvalues --- 0.39648 0.40199 0.40211 0.40304 0.40321 Eigenvalues --- 0.41190 0.43980 Eigenvectors required to have negative eigenvalues: R14 R8 A36 A23 A44 1 -0.39146 0.38496 -0.15909 0.15879 0.15836 A15 D35 D64 D25 D67 1 -0.15642 -0.12521 -0.12123 -0.12102 -0.11882 RFO step: Lambda0=1.896676504D-07 Lambda=-7.02807936D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.721 Iteration 1 RMS(Cart)= 0.01629112 RMS(Int)= 0.00074087 Iteration 2 RMS(Cart)= 0.00052487 RMS(Int)= 0.00050215 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00050215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03144 0.00017 0.00000 0.00020 0.00020 2.03164 R2 2.61114 0.00114 0.00000 0.00619 0.00571 2.61685 R3 2.61136 0.00122 0.00000 0.00602 0.00555 2.61691 R4 5.11012 0.00219 0.00000 0.07137 0.07173 5.18186 R5 5.08182 0.00246 0.00000 0.08121 0.08153 5.16334 R6 2.02998 0.00016 0.00000 0.00138 0.00138 2.03136 R7 2.01820 0.00014 0.00000 0.00565 0.00615 2.02435 R8 3.90921 -0.00113 0.00000 -0.05062 -0.05083 3.85838 R9 4.43438 0.00194 0.00000 0.05248 0.05249 4.48687 R10 5.00619 0.00327 0.00000 0.11092 0.11124 5.11743 R11 4.36724 0.00250 0.00000 0.08025 0.07999 4.44723 R12 2.03003 0.00015 0.00000 0.00135 0.00135 2.03138 R13 2.01856 0.00014 0.00000 0.00549 0.00594 2.02451 R14 3.90868 -0.00124 0.00000 -0.05127 -0.05150 3.85718 R15 4.43639 0.00182 0.00000 0.05032 0.05032 4.48671 R16 5.00096 0.00305 0.00000 0.10874 0.10907 5.11003 R17 4.37766 0.00235 0.00000 0.07460 0.07438 4.45204 R18 2.03160 0.00021 0.00000 0.00024 0.00024 2.03184 R19 2.60990 0.00129 0.00000 0.00644 0.00580 2.61570 R20 2.61012 0.00134 0.00000 0.00639 0.00576 2.61588 R21 2.03000 0.00015 0.00000 0.00142 0.00142 2.03142 R22 2.01898 0.00034 0.00000 0.00519 0.00536 2.02434 R23 2.02989 0.00015 0.00000 0.00146 0.00146 2.03135 R24 2.01913 0.00031 0.00000 0.00518 0.00539 2.02453 A1 2.07569 0.00010 0.00000 -0.00230 -0.00291 2.07278 A2 2.07466 0.00013 0.00000 -0.00204 -0.00271 2.07195 A3 1.59358 -0.00079 0.00000 -0.03520 -0.03496 1.55862 A4 1.58643 -0.00075 0.00000 -0.03314 -0.03287 1.55355 A5 2.11393 -0.00049 0.00000 -0.00798 -0.00878 2.10515 A6 1.89003 -0.00026 0.00000 -0.01438 -0.01492 1.87510 A7 1.89317 -0.00038 0.00000 -0.01628 -0.01683 1.87634 A8 0.96498 -0.00019 0.00000 -0.01036 -0.01070 0.95428 A9 2.09993 -0.00025 0.00000 -0.00831 -0.00863 2.09129 A10 2.09412 -0.00030 0.00000 -0.01130 -0.01331 2.08081 A11 1.76147 0.00006 0.00000 0.00814 0.00819 1.76966 A12 2.01238 -0.00018 0.00000 -0.01110 -0.01197 2.00040 A13 1.75856 -0.00012 0.00000 -0.00003 -0.00035 1.75821 A14 1.50297 -0.00001 0.00000 0.00008 0.00013 1.50310 A15 2.02278 0.00176 0.00000 0.06231 0.06245 2.08522 A16 1.39663 -0.00133 0.00000 -0.05805 -0.05811 1.33852 A17 2.10016 -0.00026 0.00000 -0.00823 -0.00853 2.09163 A18 2.09409 -0.00031 0.00000 -0.01163 -0.01366 2.08044 A19 1.75479 0.00020 0.00000 0.01133 0.01142 1.76621 A20 2.01189 -0.00018 0.00000 -0.01075 -0.01159 2.00029 A21 1.76044 -0.00021 0.00000 -0.00123 -0.00156 1.75888 A22 1.51114 -0.00012 0.00000 -0.00311 -0.00304 1.50810 A23 2.02934 0.00174 0.00000 0.05976 0.05989 2.08923 A24 1.39841 -0.00135 0.00000 -0.05789 -0.05796 1.34045 A25 0.98851 -0.00047 0.00000 -0.02125 -0.02148 0.96703 A26 1.55548 -0.00050 0.00000 -0.02326 -0.02299 1.53249 A27 1.91523 -0.00060 0.00000 -0.02412 -0.02463 1.89060 A28 1.54876 -0.00047 0.00000 -0.02113 -0.02090 1.52787 A29 1.91644 -0.00064 0.00000 -0.02502 -0.02550 1.89094 A30 2.07554 0.00010 0.00000 -0.00339 -0.00407 2.07147 A31 2.07516 0.00010 0.00000 -0.00345 -0.00412 2.07104 A32 2.11130 -0.00049 0.00000 -0.00562 -0.00617 2.10513 A33 1.74516 0.00027 0.00000 0.01443 0.01441 1.75957 A34 1.74499 -0.00006 0.00000 0.00500 0.00478 1.74977 A35 1.48386 0.00013 0.00000 0.00675 0.00706 1.49091 A36 2.06760 0.00133 0.00000 0.04567 0.04548 2.11308 A37 2.09918 -0.00025 0.00000 -0.00869 -0.00912 2.09006 A38 2.09265 -0.00028 0.00000 -0.01033 -0.01209 2.08056 A39 2.01236 -0.00020 0.00000 -0.01116 -0.01194 2.00041 A40 1.36479 -0.00110 0.00000 -0.04564 -0.04571 1.31908 A41 1.74470 0.00019 0.00000 0.01387 0.01384 1.75854 A42 1.74176 0.00006 0.00000 0.00762 0.00744 1.74920 A43 1.48771 0.00021 0.00000 0.00717 0.00746 1.49516 A44 2.06873 0.00134 0.00000 0.04509 0.04489 2.11363 A45 2.10092 -0.00025 0.00000 -0.00921 -0.00967 2.09125 A46 2.09045 -0.00028 0.00000 -0.00952 -0.01128 2.07917 A47 2.01377 -0.00021 0.00000 -0.01175 -0.01260 2.00117 A48 1.37115 -0.00112 0.00000 -0.04739 -0.04742 1.32374 D1 0.20282 0.00114 0.00000 0.05586 0.05565 0.25847 D2 2.91438 -0.00085 0.00000 -0.02850 -0.02841 2.88598 D3 -1.70755 0.00136 0.00000 0.05371 0.05405 -1.65350 D4 3.13434 -0.00022 0.00000 -0.01191 -0.01214 3.12220 D5 -0.43728 -0.00222 0.00000 -0.09627 -0.09619 -0.53347 D6 1.22397 -0.00001 0.00000 -0.01405 -0.01374 1.21023 D7 1.97649 0.00011 0.00000 0.00503 0.00513 1.98162 D8 -1.59513 -0.00189 0.00000 -0.07934 -0.07893 -1.67406 D9 0.06612 0.00032 0.00000 0.00288 0.00353 0.06965 D10 -0.20598 -0.00118 0.00000 -0.05545 -0.05523 -0.26121 D11 -2.91669 0.00086 0.00000 0.02843 0.02832 -2.88837 D12 1.70222 -0.00141 0.00000 -0.05251 -0.05284 1.64938 D13 -3.13762 0.00019 0.00000 0.01231 0.01255 -3.12508 D14 0.43485 0.00223 0.00000 0.09618 0.09610 0.53095 D15 -1.22943 -0.00004 0.00000 0.01525 0.01494 -1.21449 D16 -1.98997 -0.00003 0.00000 -0.00081 -0.00093 -1.99090 D17 1.58250 0.00200 0.00000 0.08307 0.08262 1.66512 D18 -0.08178 -0.00026 0.00000 0.00214 0.00146 -0.08032 D19 3.08280 -0.00030 0.00000 -0.00181 -0.00208 3.08071 D20 -1.08651 -0.00056 0.00000 -0.02194 -0.02161 -1.10812 D21 -1.62636 -0.00067 0.00000 -0.01796 -0.01782 -1.64418 D22 -3.07115 0.00025 0.00000 -0.00167 -0.00144 -3.07259 D23 1.10060 0.00049 0.00000 0.01700 0.01676 1.11736 D24 1.62435 0.00069 0.00000 0.01824 0.01816 1.64250 D25 1.28733 0.00122 0.00000 0.05401 0.05304 1.34036 D26 -2.26368 -0.00069 0.00000 -0.02563 -0.02600 -2.28968 D27 -0.54619 0.00016 0.00000 0.00249 0.00165 -0.54454 D28 -0.96067 -0.00044 0.00000 -0.00166 -0.00212 -0.96279 D29 -3.11475 -0.00024 0.00000 0.00126 0.00121 -3.11354 D30 -3.12581 -0.00014 0.00000 0.00440 0.00438 -3.12143 D31 1.00329 0.00005 0.00000 0.00732 0.00771 1.01101 D32 -1.60879 -0.00084 0.00000 -0.02670 -0.02651 -1.63529 D33 3.11990 -0.00060 0.00000 -0.01680 -0.01706 3.10284 D34 -1.05966 -0.00081 0.00000 -0.03468 -0.03443 -1.09409 D35 -1.28644 -0.00131 0.00000 -0.05481 -0.05382 -1.34026 D36 2.26521 0.00064 0.00000 0.02440 0.02477 2.28998 D37 0.53419 -0.00009 0.00000 0.00112 0.00202 0.53621 D38 0.97660 0.00037 0.00000 -0.00343 -0.00300 0.97360 D39 3.13134 0.00018 0.00000 -0.00628 -0.00626 3.12508 D40 3.14029 0.00009 0.00000 -0.00869 -0.00868 3.13161 D41 -0.98816 -0.00010 0.00000 -0.01155 -0.01194 -1.00010 D42 1.60772 0.00083 0.00000 0.02691 0.02672 1.63444 D43 -3.10850 0.00055 0.00000 0.01338 0.01361 -3.09490 D44 1.07314 0.00075 0.00000 0.03024 0.03004 1.10318 D45 0.07630 0.00023 0.00000 -0.00269 -0.00196 0.07434 D46 1.95872 0.00025 0.00000 0.00981 0.01000 1.96872 D47 -1.61878 -0.00171 0.00000 -0.07187 -0.07133 -1.69011 D48 -1.66756 0.00116 0.00000 0.04052 0.04086 -1.62670 D49 0.21486 0.00118 0.00000 0.05303 0.05281 0.26768 D50 2.92055 -0.00077 0.00000 -0.02865 -0.02851 2.89203 D51 1.25195 -0.00029 0.00000 -0.02430 -0.02405 1.22790 D52 3.13437 -0.00027 0.00000 -0.01180 -0.01210 3.12227 D53 -0.44313 -0.00223 0.00000 -0.09348 -0.09342 -0.53655 D54 -0.09236 -0.00016 0.00000 0.00810 0.00734 -0.08502 D55 -1.97119 -0.00027 0.00000 -0.00707 -0.00729 -1.97848 D56 1.60349 0.00173 0.00000 0.07601 0.07544 1.67893 D57 1.65884 -0.00110 0.00000 -0.03731 -0.03761 1.62123 D58 -0.21999 -0.00121 0.00000 -0.05248 -0.05223 -0.27223 D59 -2.92849 0.00080 0.00000 0.03060 0.03049 -2.89800 D60 -1.26072 0.00036 0.00000 0.02750 0.02728 -1.23344 D61 -3.13955 0.00025 0.00000 0.01233 0.01266 -3.12689 D62 0.43513 0.00225 0.00000 0.09541 0.09539 0.53052 D63 -0.54034 0.00008 0.00000 -0.00145 -0.00175 -0.54209 D64 1.29806 0.00117 0.00000 0.04859 0.04798 1.34604 D65 -2.25870 -0.00071 0.00000 -0.02862 -0.02865 -2.28735 D66 0.52973 -0.00007 0.00000 0.00399 0.00437 0.53410 D67 -1.29945 -0.00109 0.00000 -0.04729 -0.04670 -1.34614 D68 2.25448 0.00083 0.00000 0.03123 0.03125 2.28573 Item Value Threshold Converged? Maximum Force 0.003267 0.000450 NO RMS Force 0.001005 0.000300 NO Maximum Displacement 0.089981 0.001800 NO RMS Displacement 0.016387 0.001200 NO Predicted change in Energy=-3.927334D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701273 2.155571 -1.534822 2 1 0 -0.916115 1.199526 -1.092487 3 6 0 0.596288 2.636606 -1.484372 4 1 0 1.403058 1.972797 -1.231403 5 1 0 0.874577 3.457456 -2.113911 6 6 0 -1.755672 3.001110 -1.836487 7 1 0 -2.759707 2.617686 -1.857321 8 1 0 -1.585073 3.840085 -2.480496 9 6 0 -0.528331 4.644851 -0.125102 10 1 0 -0.316862 5.588373 -0.595324 11 6 0 0.527967 3.806715 0.187448 12 1 0 1.531434 4.192223 0.192356 13 1 0 0.362942 2.983593 0.852865 14 6 0 -1.825198 4.161980 -0.159056 15 1 0 -2.634416 4.821037 -0.416578 16 1 0 -2.096996 3.351600 0.486827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075100 0.000000 3 C 1.384775 2.122766 0.000000 4 H 2.133935 2.448634 1.074949 0.000000 5 H 2.124511 3.057471 1.071242 1.806191 0.000000 6 C 1.384809 2.122285 2.405943 3.376556 2.683919 7 H 2.134176 2.448465 3.376707 4.258670 3.738859 8 H 2.124379 3.057225 2.683087 3.738439 2.516081 9 C 2.865962 3.599510 2.673094 3.477649 2.708029 10 H 3.579742 4.457381 3.215148 4.054024 2.875142 11 C 2.683938 3.243615 2.041765 2.478342 2.353375 12 H 3.480816 4.074010 2.471004 2.639967 2.508030 13 H 2.742120 2.933134 2.374347 2.539236 3.047634 14 C 2.679854 3.236334 3.153858 4.045255 3.406845 15 H 3.477387 4.065065 4.043435 5.007755 4.129567 16 H 2.732324 2.918927 3.413300 4.135673 3.950353 6 7 8 9 10 6 C 0.000000 7 H 1.074958 0.000000 8 H 1.071322 1.806204 0.000000 9 C 2.671533 3.476927 2.704114 0.000000 10 H 3.210076 4.047852 2.866834 1.075203 0.000000 11 C 3.155997 4.050144 3.403524 1.384169 2.121502 12 H 4.042280 5.009415 4.120771 2.132671 2.446605 13 H 3.423659 4.150895 3.954698 2.123809 3.056839 14 C 2.041134 2.478357 2.355920 1.384262 2.121321 15 H 2.469913 2.635563 2.514587 2.133446 2.447817 16 H 2.374265 2.544179 3.050523 2.123126 3.056645 11 12 13 14 15 11 C 0.000000 12 H 1.074983 0.000000 13 H 1.071234 1.806221 0.000000 14 C 2.404925 3.375113 2.683382 0.000000 15 H 3.375553 4.256820 3.737892 1.074945 0.000000 16 H 2.680893 3.736157 2.514101 1.071334 1.806712 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 -1.409192 0.013082 -0.277420 2 1 0 -1.852151 0.014954 -1.257024 3 6 0 -0.972792 1.212926 0.258801 4 1 0 -1.286986 2.141399 -0.182488 5 1 0 -0.752383 1.268487 1.305649 6 6 0 -0.996390 -1.192896 0.263788 7 1 0 -1.330704 -2.117033 -0.171803 8 1 0 -0.774895 -1.247488 1.310540 9 6 0 1.401419 -0.015078 0.282409 10 1 0 1.816615 -0.022134 1.274187 11 6 0 1.001377 1.193097 -0.261838 12 1 0 1.326878 2.114146 0.186832 13 1 0 0.806014 1.253604 -1.313368 14 6 0 0.974396 -1.211671 -0.267134 15 1 0 1.281947 -2.142417 0.174035 16 1 0 0.772766 -1.260273 -1.318199 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6132489 4.0208723 2.4737630 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0208539653 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618115174 A.U. after 12 cycles Convg = 0.9555D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000621427 -0.003947008 -0.007207259 2 1 -0.000097973 0.000451072 0.001456193 3 6 0.000639097 0.003727312 0.003502575 4 1 0.000050747 -0.000310820 -0.000368033 5 1 0.001239405 -0.002045710 -0.004470859 6 6 -0.000499025 0.004013435 0.003513599 7 1 -0.000026439 -0.000304167 -0.000313860 8 1 -0.000503921 -0.001750855 -0.004629579 9 6 -0.000495707 0.004518192 0.008010579 10 1 0.000133166 -0.000264966 -0.001027263 11 6 0.000668002 -0.003554460 -0.003227990 12 1 0.000035156 0.000273385 0.000502868 13 1 0.000340354 0.000986948 0.003780980 14 6 -0.000800323 -0.003490116 -0.003629027 15 1 -0.000061536 0.000337366 0.000501966 16 1 -0.001242430 0.001360392 0.003605110 ------------------------------------------------------------------- Cartesian Forces: Max 0.008010579 RMS 0.002678394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001930098 RMS 0.000535941 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03668 0.00321 0.00782 0.01018 0.01138 Eigenvalues --- 0.01267 0.01334 0.01451 0.01556 0.01583 Eigenvalues --- 0.01659 0.01702 0.01969 0.02010 0.02240 Eigenvalues --- 0.02382 0.02500 0.02636 0.03514 0.04735 Eigenvalues --- 0.04879 0.05275 0.07562 0.07629 0.07878 Eigenvalues --- 0.09108 0.09447 0.09845 0.24423 0.24709 Eigenvalues --- 0.28926 0.29561 0.34108 0.36891 0.38899 Eigenvalues --- 0.39591 0.40195 0.40208 0.40299 0.40319 Eigenvalues --- 0.40977 0.43953 Eigenvectors required to have negative eigenvalues: R14 R8 A23 A36 A44 1 -0.39215 0.38503 0.15879 -0.15734 0.15713 A15 D35 D64 D25 D67 1 -0.15568 -0.12170 -0.11783 -0.11710 -0.11585 RFO step: Lambda0=1.587372938D-07 Lambda=-2.17028062D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01409956 RMS(Int)= 0.00049965 Iteration 2 RMS(Cart)= 0.00035879 RMS(Int)= 0.00034976 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00034976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03164 0.00022 0.00000 0.00081 0.00081 2.03246 R2 2.61685 0.00115 0.00000 0.00760 0.00743 2.62428 R3 2.61691 0.00125 0.00000 0.00745 0.00730 2.62420 R4 5.18186 0.00131 0.00000 0.06391 0.06402 5.24588 R5 5.16334 0.00145 0.00000 0.07776 0.07783 5.24117 R6 2.03136 0.00014 0.00000 0.00168 0.00168 2.03303 R7 2.02435 0.00011 0.00000 0.00528 0.00565 2.03001 R8 3.85838 -0.00062 0.00000 -0.03836 -0.03835 3.82003 R9 4.48687 0.00077 0.00000 0.03493 0.03503 4.52189 R10 5.11743 0.00193 0.00000 0.10955 0.10964 5.22707 R11 4.44723 0.00104 0.00000 0.06505 0.06485 4.51209 R12 2.03138 0.00014 0.00000 0.00166 0.00166 2.03303 R13 2.02451 0.00012 0.00000 0.00520 0.00555 2.03006 R14 3.85718 -0.00070 0.00000 -0.03912 -0.03916 3.81803 R15 4.48671 0.00072 0.00000 0.03351 0.03361 4.52032 R16 5.11003 0.00186 0.00000 0.11371 0.11375 5.22379 R17 4.45204 0.00097 0.00000 0.05943 0.05928 4.51132 R18 2.03184 0.00024 0.00000 0.00075 0.00075 2.03259 R19 2.61570 0.00135 0.00000 0.00779 0.00744 2.62314 R20 2.61588 0.00139 0.00000 0.00773 0.00741 2.62329 R21 2.03142 0.00013 0.00000 0.00167 0.00167 2.03309 R22 2.02434 0.00035 0.00000 0.00475 0.00480 2.02914 R23 2.03135 0.00013 0.00000 0.00171 0.00171 2.03307 R24 2.02453 0.00030 0.00000 0.00483 0.00494 2.02947 A1 2.07278 0.00001 0.00000 -0.00666 -0.00735 2.06543 A2 2.07195 0.00004 0.00000 -0.00642 -0.00715 2.06480 A3 1.55862 -0.00041 0.00000 -0.03607 -0.03604 1.52258 A4 1.55355 -0.00038 0.00000 -0.03247 -0.03239 1.52117 A5 2.10515 -0.00025 0.00000 -0.00340 -0.00406 2.10109 A6 1.87510 -0.00007 0.00000 -0.00999 -0.01035 1.86476 A7 1.87634 -0.00012 0.00000 -0.01145 -0.01180 1.86454 A8 0.95428 0.00015 0.00000 -0.00068 -0.00098 0.95330 A9 2.09129 -0.00017 0.00000 -0.01163 -0.01187 2.07943 A10 2.08081 -0.00016 0.00000 -0.00630 -0.00768 2.07313 A11 1.76966 0.00009 0.00000 0.00814 0.00811 1.77777 A12 2.00040 -0.00008 0.00000 -0.01240 -0.01299 1.98741 A13 1.75821 -0.00009 0.00000 -0.00001 -0.00018 1.75803 A14 1.50310 -0.00009 0.00000 -0.00503 -0.00491 1.49819 A15 2.08522 0.00086 0.00000 0.04976 0.04975 2.13498 A16 1.33852 -0.00054 0.00000 -0.05009 -0.05004 1.28848 A17 2.09163 -0.00017 0.00000 -0.01186 -0.01209 2.07954 A18 2.08044 -0.00017 0.00000 -0.00636 -0.00775 2.07269 A19 1.76621 0.00013 0.00000 0.01144 0.01143 1.77764 A20 2.00029 -0.00008 0.00000 -0.01221 -0.01282 1.98748 A21 1.75888 -0.00013 0.00000 -0.00065 -0.00081 1.75807 A22 1.50810 -0.00013 0.00000 -0.00903 -0.00886 1.49924 A23 2.08923 0.00085 0.00000 0.04692 0.04680 2.13603 A24 1.34045 -0.00056 0.00000 -0.05142 -0.05138 1.28906 A25 0.96703 -0.00003 0.00000 -0.01115 -0.01127 0.95576 A26 1.53249 -0.00017 0.00000 -0.01851 -0.01844 1.51405 A27 1.89060 -0.00032 0.00000 -0.02129 -0.02157 1.86903 A28 1.52787 -0.00016 0.00000 -0.01503 -0.01498 1.51289 A29 1.89094 -0.00032 0.00000 -0.02142 -0.02168 1.86926 A30 2.07147 0.00003 0.00000 -0.00674 -0.00731 2.06416 A31 2.07104 0.00004 0.00000 -0.00669 -0.00727 2.06377 A32 2.10513 -0.00029 0.00000 -0.00195 -0.00252 2.10261 A33 1.75957 0.00018 0.00000 0.01512 0.01510 1.77467 A34 1.74977 -0.00004 0.00000 0.00621 0.00613 1.75591 A35 1.49091 0.00004 0.00000 0.00361 0.00397 1.49488 A36 2.11308 0.00055 0.00000 0.02977 0.02951 2.14259 A37 2.09006 -0.00014 0.00000 -0.01133 -0.01166 2.07840 A38 2.08056 -0.00015 0.00000 -0.00548 -0.00666 2.07390 A39 2.00041 -0.00010 0.00000 -0.01252 -0.01300 1.98742 A40 1.31908 -0.00043 0.00000 -0.03584 -0.03580 1.28328 A41 1.75854 0.00015 0.00000 0.01607 0.01603 1.77456 A42 1.74920 -0.00001 0.00000 0.00733 0.00727 1.75648 A43 1.49516 0.00004 0.00000 0.00099 0.00138 1.49654 A44 2.11363 0.00058 0.00000 0.02962 0.02928 2.14290 A45 2.09125 -0.00015 0.00000 -0.01218 -0.01254 2.07872 A46 2.07917 -0.00014 0.00000 -0.00474 -0.00596 2.07321 A47 2.00117 -0.00011 0.00000 -0.01313 -0.01366 1.98752 A48 1.32374 -0.00045 0.00000 -0.03938 -0.03933 1.28441 D1 0.25847 0.00062 0.00000 0.05354 0.05334 0.31181 D2 2.88598 -0.00030 0.00000 -0.01537 -0.01539 2.87059 D3 -1.65350 0.00074 0.00000 0.05288 0.05307 -1.60043 D4 3.12220 -0.00018 0.00000 -0.01473 -0.01486 3.10735 D5 -0.53347 -0.00109 0.00000 -0.08364 -0.08359 -0.61706 D6 1.21023 -0.00005 0.00000 -0.01539 -0.01512 1.19511 D7 1.98162 0.00012 0.00000 0.00555 0.00556 1.98718 D8 -1.67406 -0.00079 0.00000 -0.06335 -0.06317 -1.73722 D9 0.06965 0.00025 0.00000 0.00489 0.00530 0.07494 D10 -0.26121 -0.00063 0.00000 -0.05190 -0.05168 -0.31289 D11 -2.88837 0.00030 0.00000 0.01713 0.01717 -2.87120 D12 1.64938 -0.00077 0.00000 -0.04984 -0.05002 1.59936 D13 -3.12508 0.00017 0.00000 0.01637 0.01652 -3.10855 D14 0.53095 0.00110 0.00000 0.08540 0.08537 0.61632 D15 -1.21449 0.00003 0.00000 0.01843 0.01818 -1.19631 D16 -1.99090 -0.00008 0.00000 0.00131 0.00130 -1.98960 D17 1.66512 0.00086 0.00000 0.07035 0.07015 1.73527 D18 -0.08032 -0.00021 0.00000 0.00338 0.00296 -0.07735 D19 3.08071 -0.00010 0.00000 0.00936 0.00933 3.09005 D20 -1.10812 -0.00023 0.00000 -0.01226 -0.01203 -1.12015 D21 -1.64418 -0.00027 0.00000 -0.00487 -0.00481 -1.64900 D22 -3.07259 0.00005 0.00000 -0.01493 -0.01495 -3.08754 D23 1.11736 0.00019 0.00000 0.00519 0.00506 1.12242 D24 1.64250 0.00030 0.00000 0.00627 0.00626 1.64876 D25 1.34036 0.00049 0.00000 0.04299 0.04250 1.38286 D26 -2.28968 -0.00040 0.00000 -0.02237 -0.02255 -2.31223 D27 -0.54454 -0.00008 0.00000 -0.00882 -0.00966 -0.55420 D28 -0.96279 -0.00021 0.00000 0.00220 0.00187 -0.96093 D29 -3.11354 -0.00010 0.00000 0.00705 0.00697 -3.10657 D30 -3.12143 -0.00002 0.00000 0.01185 0.01184 -3.10959 D31 1.01101 0.00008 0.00000 0.01670 0.01695 1.02795 D32 -1.63529 -0.00034 0.00000 -0.01291 -0.01283 -1.64812 D33 3.10284 -0.00027 0.00000 -0.00763 -0.00772 3.09511 D34 -1.09409 -0.00033 0.00000 -0.02444 -0.02430 -1.11840 D35 -1.34026 -0.00052 0.00000 -0.04351 -0.04301 -1.38327 D36 2.28998 0.00039 0.00000 0.02208 0.02225 2.31223 D37 0.53621 0.00012 0.00000 0.01500 0.01595 0.55216 D38 0.97360 0.00017 0.00000 -0.01066 -0.01035 0.96325 D39 3.12508 0.00006 0.00000 -0.01573 -0.01567 3.10941 D40 3.13161 -0.00001 0.00000 -0.01960 -0.01961 3.11200 D41 -1.00010 -0.00012 0.00000 -0.02468 -0.02493 -1.02503 D42 1.63444 0.00033 0.00000 0.01369 0.01363 1.64807 D43 -3.09490 0.00023 0.00000 0.00190 0.00197 -3.09293 D44 1.10318 0.00030 0.00000 0.01737 0.01735 1.12053 D45 0.07434 0.00022 0.00000 0.00034 0.00081 0.07515 D46 1.96872 0.00024 0.00000 0.01353 0.01360 1.98231 D47 -1.69011 -0.00062 0.00000 -0.05275 -0.05245 -1.74256 D48 -1.62670 0.00059 0.00000 0.03402 0.03422 -1.59248 D49 0.26768 0.00061 0.00000 0.04721 0.04701 0.31469 D50 2.89203 -0.00026 0.00000 -0.01907 -0.01904 2.87299 D51 1.22790 -0.00026 0.00000 -0.02772 -0.02755 1.20035 D52 3.12227 -0.00024 0.00000 -0.01453 -0.01476 3.10751 D53 -0.53655 -0.00110 0.00000 -0.08081 -0.08081 -0.61736 D54 -0.08502 -0.00020 0.00000 0.00815 0.00763 -0.07739 D55 -1.97848 -0.00023 0.00000 -0.00673 -0.00683 -1.98531 D56 1.67893 0.00066 0.00000 0.06144 0.06110 1.74003 D57 1.62123 -0.00057 0.00000 -0.02970 -0.02989 1.59135 D58 -0.27223 -0.00061 0.00000 -0.04458 -0.04434 -0.31657 D59 -2.89800 0.00029 0.00000 0.02359 0.02359 -2.87441 D60 -1.23344 0.00028 0.00000 0.03203 0.03188 -1.20156 D61 -3.12689 0.00024 0.00000 0.01715 0.01742 -3.10947 D62 0.53052 0.00113 0.00000 0.08532 0.08535 0.61587 D63 -0.54209 -0.00008 0.00000 -0.01170 -0.01190 -0.55399 D64 1.34604 0.00046 0.00000 0.03806 0.03783 1.38387 D65 -2.28735 -0.00037 0.00000 -0.02475 -0.02467 -2.31202 D66 0.53410 0.00011 0.00000 0.01740 0.01769 0.55180 D67 -1.34614 -0.00043 0.00000 -0.03805 -0.03783 -1.38397 D68 2.28573 0.00043 0.00000 0.02663 0.02654 2.31227 Item Value Threshold Converged? Maximum Force 0.001930 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.072649 0.001800 NO RMS Displacement 0.014134 0.001200 NO Predicted change in Energy=-1.247195D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696735 2.160879 -1.550872 2 1 0 -0.911922 1.219609 -1.077087 3 6 0 0.600767 2.651288 -1.483781 4 1 0 1.402452 1.979396 -1.232217 5 1 0 0.889739 3.442551 -2.150395 6 6 0 -1.756033 3.013234 -1.833324 7 1 0 -2.756504 2.618018 -1.850184 8 1 0 -1.597592 3.824940 -2.518940 9 6 0 -0.531771 4.640915 -0.102410 10 1 0 -0.317571 5.578219 -0.584586 11 6 0 0.528175 3.791546 0.183820 12 1 0 1.528004 4.188644 0.195857 13 1 0 0.372833 2.984454 0.874807 14 6 0 -1.829142 4.151105 -0.165400 15 1 0 -2.630415 4.823011 -0.418308 16 1 0 -2.117662 3.363402 0.505159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075531 0.000000 3 C 1.388709 2.122105 0.000000 4 H 2.130977 2.440833 1.075835 0.000000 5 H 2.125797 3.056050 1.074233 1.801873 0.000000 6 C 1.388669 2.121677 2.409916 3.377304 2.699066 7 H 2.131011 2.440432 3.377369 4.252838 3.750342 8 H 2.125511 3.055623 2.698481 3.749927 2.543397 9 C 2.876775 3.577687 2.673844 3.478702 2.766046 10 H 3.571511 4.426431 3.196689 4.040969 2.910401 11 C 2.677431 3.206029 2.021472 2.460367 2.387695 12 H 3.480281 4.048307 2.458539 2.633616 2.543410 13 H 2.775999 2.928338 2.392883 2.551432 3.103045 14 C 2.676356 3.204081 3.145161 4.037031 3.440141 15 H 3.479765 4.046197 4.036353 5.001260 4.159000 16 H 2.773510 2.924579 3.442796 4.162349 4.012816 6 7 8 9 10 6 C 0.000000 7 H 1.075835 0.000000 8 H 1.074262 1.801935 0.000000 9 C 2.672869 3.477968 2.764310 0.000000 10 H 3.194944 4.038926 2.907605 1.075599 0.000000 11 C 3.145194 4.037753 3.438737 1.388107 2.120834 12 H 4.035352 5.001015 4.155930 2.129832 2.438474 13 H 3.444833 4.165645 4.013292 2.125353 3.055177 14 C 2.020413 2.459442 2.387290 1.388183 2.120664 15 H 2.458069 2.632139 2.544705 2.130084 2.438695 16 H 2.392048 2.551736 3.103009 2.125142 3.055042 11 12 13 14 15 11 C 0.000000 12 H 1.075867 0.000000 13 H 1.073774 1.801518 0.000000 14 C 2.410017 3.376735 2.700333 0.000000 15 H 3.376858 4.251125 3.751258 1.075852 0.000000 16 H 2.699448 3.750676 2.546136 1.073950 1.801711 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 -1.412507 0.000354 -0.278405 2 1 0 -1.811746 -0.000359 -1.277092 3 6 0 -0.976427 1.205497 0.256363 4 1 0 -1.301461 2.126770 -0.194226 5 1 0 -0.815747 1.272988 1.316365 6 6 0 -0.976751 -1.204418 0.257358 7 1 0 -1.302854 -2.126067 -0.191687 8 1 0 -0.815556 -1.270408 1.317405 9 6 0 1.409708 -0.000855 0.279211 10 1 0 1.800417 -0.001725 1.281339 11 6 0 0.978698 1.204650 -0.257288 12 1 0 1.303025 2.124691 0.196391 13 1 0 0.824566 1.273755 -1.317693 14 6 0 0.976783 -1.205366 -0.258172 15 1 0 1.300949 -2.126433 0.193504 16 1 0 0.821388 -1.272378 -1.318705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5978700 4.0356246 2.4749380 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8763367307 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619304214 A.U. after 11 cycles Convg = 0.7308D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180472 -0.000498401 -0.000595330 2 1 0.000003496 -0.000053228 0.000271114 3 6 0.000265016 0.000368726 -0.000076405 4 1 -0.000003282 -0.000046790 0.000129945 5 1 0.000205178 -0.000315817 -0.000218911 6 6 -0.000252704 0.000721895 -0.000111831 7 1 -0.000042849 -0.000049957 0.000113820 8 1 -0.000268365 -0.000271843 -0.000309419 9 6 0.000119430 0.001024614 0.000823781 10 1 0.000063875 0.000136365 -0.000103286 11 6 0.000479173 -0.000309457 -0.000026821 12 1 0.000060782 -0.000016067 -0.000098169 13 1 0.000089160 -0.000211507 0.000281241 14 6 -0.000619043 -0.000464157 -0.000153039 15 1 -0.000023719 0.000003933 -0.000135362 16 1 -0.000256619 -0.000018307 0.000208671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024614 RMS 0.000322338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000733984 RMS 0.000125433 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03642 0.00320 0.00776 0.01007 0.01145 Eigenvalues --- 0.01266 0.01327 0.01514 0.01547 0.01588 Eigenvalues --- 0.01657 0.01696 0.01957 0.01997 0.02233 Eigenvalues --- 0.02369 0.02487 0.02633 0.03442 0.04664 Eigenvalues --- 0.04778 0.05200 0.07392 0.07418 0.07752 Eigenvalues --- 0.08971 0.09282 0.09735 0.24154 0.24382 Eigenvalues --- 0.28531 0.29030 0.33769 0.36762 0.38892 Eigenvalues --- 0.39547 0.40190 0.40204 0.40295 0.40317 Eigenvalues --- 0.40811 0.43869 Eigenvectors required to have negative eigenvalues: R14 R8 A23 A44 A36 1 -0.39241 0.38413 0.15936 0.15632 -0.15561 A15 D35 D64 D14 D17 1 -0.15490 -0.11911 -0.11478 0.11468 0.11415 RFO step: Lambda0=2.562381548D-07 Lambda=-3.55621228D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00298271 RMS(Int)= 0.00001113 Iteration 2 RMS(Cart)= 0.00000821 RMS(Int)= 0.00000684 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03246 0.00017 0.00000 0.00054 0.00054 2.03299 R2 2.62428 0.00031 0.00000 0.00135 0.00136 2.62564 R3 2.62420 0.00052 0.00000 0.00162 0.00164 2.62584 R4 5.24588 0.00020 0.00000 0.00397 0.00397 5.24984 R5 5.24117 0.00026 0.00000 0.00923 0.00922 5.25040 R6 2.03303 0.00006 0.00000 0.00034 0.00034 2.03337 R7 2.03001 -0.00007 0.00000 0.00026 0.00027 2.03028 R8 3.82003 -0.00005 0.00000 -0.00159 -0.00158 3.81844 R9 4.52189 0.00003 0.00000 0.00058 0.00058 4.52248 R10 5.22707 0.00036 0.00000 0.01747 0.01747 5.24454 R11 4.51209 0.00000 0.00000 0.00784 0.00784 4.51992 R12 2.03303 0.00006 0.00000 0.00036 0.00036 2.03340 R13 2.03006 -0.00010 0.00000 0.00023 0.00024 2.03030 R14 3.81803 -0.00012 0.00000 -0.00067 -0.00067 3.81736 R15 4.52032 0.00000 0.00000 0.00030 0.00031 4.52062 R16 5.22379 0.00039 0.00000 0.02159 0.02159 5.24537 R17 4.51132 -0.00001 0.00000 0.00699 0.00699 4.51832 R18 2.03259 0.00018 0.00000 0.00043 0.00043 2.03302 R19 2.62314 0.00062 0.00000 0.00199 0.00199 2.62513 R20 2.62329 0.00073 0.00000 0.00211 0.00211 2.62540 R21 2.03309 0.00005 0.00000 0.00030 0.00030 2.03339 R22 2.02914 0.00020 0.00000 0.00069 0.00069 2.02983 R23 2.03307 0.00005 0.00000 0.00035 0.00035 2.03341 R24 2.02947 0.00010 0.00000 0.00049 0.00050 2.02997 A1 2.06543 -0.00005 0.00000 -0.00234 -0.00235 2.06307 A2 2.06480 0.00000 0.00000 -0.00201 -0.00203 2.06277 A3 1.52258 -0.00008 0.00000 -0.00709 -0.00709 1.51549 A4 1.52117 -0.00005 0.00000 -0.00533 -0.00533 1.51584 A5 2.10109 0.00003 0.00000 0.00167 0.00167 2.10276 A6 1.86476 0.00010 0.00000 0.00134 0.00134 1.86610 A7 1.86454 0.00008 0.00000 0.00114 0.00114 1.86568 A8 0.95330 0.00018 0.00000 0.00329 0.00328 0.95658 A9 2.07943 -0.00002 0.00000 -0.00232 -0.00232 2.07711 A10 2.07313 -0.00001 0.00000 0.00164 0.00163 2.07476 A11 1.77777 0.00004 0.00000 0.00006 0.00006 1.77783 A12 1.98741 0.00003 0.00000 -0.00083 -0.00083 1.98658 A13 1.75803 -0.00007 0.00000 -0.00245 -0.00246 1.75557 A14 1.49819 -0.00010 0.00000 -0.00466 -0.00466 1.49353 A15 2.13498 0.00009 0.00000 0.00494 0.00493 2.13991 A16 1.28848 0.00004 0.00000 -0.00576 -0.00576 1.28272 A17 2.07954 -0.00002 0.00000 -0.00259 -0.00259 2.07695 A18 2.07269 -0.00002 0.00000 0.00215 0.00214 2.07483 A19 1.77764 0.00001 0.00000 0.00073 0.00072 1.77836 A20 1.98748 0.00003 0.00000 -0.00109 -0.00110 1.98638 A21 1.75807 -0.00008 0.00000 -0.00215 -0.00215 1.75592 A22 1.49924 -0.00010 0.00000 -0.00601 -0.00600 1.49325 A23 2.13603 0.00011 0.00000 0.00369 0.00366 2.13969 A24 1.28906 0.00002 0.00000 -0.00666 -0.00666 1.28240 A25 0.95576 0.00010 0.00000 0.00119 0.00119 0.95695 A26 1.51405 0.00006 0.00000 -0.00057 -0.00057 1.51348 A27 1.86903 -0.00007 0.00000 -0.00215 -0.00215 1.86688 A28 1.51289 0.00006 0.00000 0.00102 0.00102 1.51391 A29 1.86926 -0.00004 0.00000 -0.00202 -0.00202 1.86724 A30 2.06416 0.00000 0.00000 -0.00150 -0.00151 2.06265 A31 2.06377 0.00003 0.00000 -0.00135 -0.00135 2.06242 A32 2.10261 -0.00008 0.00000 0.00087 0.00086 2.10347 A33 1.77467 0.00001 0.00000 0.00234 0.00234 1.77701 A34 1.75591 -0.00004 0.00000 -0.00104 -0.00104 1.75487 A35 1.49488 -0.00003 0.00000 -0.00233 -0.00232 1.49256 A36 2.14259 -0.00004 0.00000 -0.00055 -0.00057 2.14203 A37 2.07840 0.00002 0.00000 -0.00158 -0.00158 2.07682 A38 2.07390 0.00000 0.00000 0.00129 0.00128 2.07518 A39 1.98742 0.00001 0.00000 -0.00099 -0.00099 1.98642 A40 1.28328 0.00001 0.00000 -0.00202 -0.00202 1.28126 A41 1.77456 0.00000 0.00000 0.00292 0.00291 1.77748 A42 1.75648 -0.00008 0.00000 -0.00113 -0.00113 1.75534 A43 1.49654 -0.00005 0.00000 -0.00413 -0.00412 1.49242 A44 2.14290 0.00000 0.00000 -0.00131 -0.00134 2.14156 A45 2.07872 0.00001 0.00000 -0.00200 -0.00199 2.07672 A46 2.07321 0.00001 0.00000 0.00200 0.00199 2.07520 A47 1.98752 0.00000 0.00000 -0.00124 -0.00124 1.98628 A48 1.28441 0.00001 0.00000 -0.00329 -0.00329 1.28112 D1 0.31181 0.00001 0.00000 0.00441 0.00441 0.31622 D2 2.87059 0.00001 0.00000 0.00135 0.00135 2.87193 D3 -1.60043 0.00008 0.00000 0.00834 0.00834 -1.59210 D4 3.10735 -0.00005 0.00000 -0.00465 -0.00464 3.10271 D5 -0.61706 -0.00006 0.00000 -0.00770 -0.00770 -0.62476 D6 1.19511 0.00002 0.00000 -0.00072 -0.00071 1.19439 D7 1.98718 -0.00001 0.00000 -0.00202 -0.00202 1.98517 D8 -1.73722 -0.00001 0.00000 -0.00507 -0.00508 -1.74230 D9 0.07494 0.00006 0.00000 0.00191 0.00191 0.07685 D10 -0.31289 -0.00003 0.00000 -0.00350 -0.00349 -0.31638 D11 -2.87120 -0.00001 0.00000 -0.00031 -0.00030 -2.87150 D12 1.59936 -0.00012 0.00000 -0.00672 -0.00673 1.59263 D13 -3.10855 0.00005 0.00000 0.00562 0.00562 -3.10293 D14 0.61632 0.00006 0.00000 0.00881 0.00882 0.62514 D15 -1.19631 -0.00005 0.00000 0.00239 0.00239 -1.19392 D16 -1.98960 0.00003 0.00000 0.00502 0.00503 -1.98457 D17 1.73527 0.00004 0.00000 0.00821 0.00822 1.74350 D18 -0.07735 -0.00007 0.00000 0.00180 0.00179 -0.07556 D19 3.09005 -0.00001 0.00000 0.00453 0.00455 3.09459 D20 -1.12015 -0.00003 0.00000 0.00029 0.00029 -1.11986 D21 -1.64900 -0.00002 0.00000 0.00292 0.00292 -1.64608 D22 -3.08754 -0.00003 0.00000 -0.00774 -0.00776 -3.09529 D23 1.12242 0.00003 0.00000 -0.00374 -0.00374 1.11868 D24 1.64876 0.00005 0.00000 -0.00272 -0.00272 1.64604 D25 1.38286 -0.00001 0.00000 0.00355 0.00355 1.38641 D26 -2.31223 -0.00003 0.00000 0.00011 0.00011 -2.31212 D27 -0.55420 -0.00009 0.00000 -0.00380 -0.00382 -0.55802 D28 -0.96093 -0.00001 0.00000 0.00074 0.00074 -0.96019 D29 -3.10657 -0.00001 0.00000 0.00199 0.00199 -3.10458 D30 -3.10959 0.00003 0.00000 0.00414 0.00414 -3.10545 D31 1.02795 0.00002 0.00000 0.00539 0.00539 1.03335 D32 -1.64812 0.00001 0.00000 0.00190 0.00190 -1.64622 D33 3.09511 -0.00002 0.00000 0.00029 0.00029 3.09541 D34 -1.11840 0.00002 0.00000 -0.00153 -0.00153 -1.11992 D35 -1.38327 0.00004 0.00000 -0.00322 -0.00324 -1.38651 D36 2.31223 0.00006 0.00000 0.00036 0.00036 2.31259 D37 0.55216 0.00011 0.00000 0.00694 0.00696 0.55912 D38 0.96325 0.00002 0.00000 -0.00445 -0.00445 0.95880 D39 3.10941 0.00001 0.00000 -0.00599 -0.00599 3.10342 D40 3.11200 -0.00002 0.00000 -0.00781 -0.00781 3.10419 D41 -1.02503 -0.00004 0.00000 -0.00934 -0.00934 -1.03437 D42 1.64807 -0.00002 0.00000 -0.00181 -0.00181 1.64626 D43 -3.09293 0.00001 0.00000 -0.00327 -0.00327 -3.09620 D44 1.12053 -0.00001 0.00000 -0.00181 -0.00181 1.11872 D45 0.07515 0.00008 0.00000 0.00148 0.00149 0.07664 D46 1.98231 0.00004 0.00000 0.00112 0.00112 1.98344 D47 -1.74256 0.00010 0.00000 -0.00156 -0.00157 -1.74413 D48 -1.59248 0.00003 0.00000 0.00196 0.00196 -1.59051 D49 0.31469 -0.00001 0.00000 0.00160 0.00160 0.31629 D50 2.87299 0.00005 0.00000 -0.00108 -0.00109 2.87191 D51 1.20035 -0.00009 0.00000 -0.00466 -0.00465 1.19569 D52 3.10751 -0.00013 0.00000 -0.00502 -0.00502 3.10249 D53 -0.61736 -0.00008 0.00000 -0.00770 -0.00771 -0.62507 D54 -0.07739 -0.00012 0.00000 0.00212 0.00212 -0.07528 D55 -1.98531 -0.00004 0.00000 0.00239 0.00239 -1.98291 D56 1.74003 -0.00008 0.00000 0.00507 0.00508 1.74511 D57 1.59135 -0.00008 0.00000 -0.00027 -0.00028 1.59107 D58 -0.31657 0.00001 0.00000 0.00000 0.00000 -0.31657 D59 -2.87441 -0.00004 0.00000 0.00268 0.00268 -2.87173 D60 -1.20156 0.00005 0.00000 0.00638 0.00637 -1.19518 D61 -3.10947 0.00014 0.00000 0.00665 0.00665 -3.10282 D62 0.61587 0.00009 0.00000 0.00933 0.00933 0.62520 D63 -0.55399 -0.00003 0.00000 -0.00408 -0.00407 -0.55806 D64 1.38387 -0.00003 0.00000 0.00284 0.00284 1.38671 D65 -2.31202 0.00002 0.00000 0.00005 0.00004 -2.31198 D66 0.55180 0.00007 0.00000 0.00732 0.00730 0.55910 D67 -1.38397 0.00005 0.00000 -0.00266 -0.00267 -1.38665 D68 2.31227 0.00001 0.00000 0.00020 0.00019 2.31246 Item Value Threshold Converged? Maximum Force 0.000734 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.013722 0.001800 NO RMS Displacement 0.002984 0.001200 NO Predicted change in Energy=-1.770287D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695639 2.162143 -1.553435 2 1 0 -0.910250 1.223345 -1.073874 3 6 0 0.602409 2.652943 -1.484916 4 1 0 1.402150 1.979545 -1.230448 5 1 0 0.895045 3.441115 -2.153820 6 6 0 -1.757233 3.013690 -1.833956 7 1 0 -2.756648 2.615115 -1.845792 8 1 0 -1.604854 3.823098 -2.523848 9 6 0 -0.531956 4.640875 -0.097983 10 1 0 -0.316914 5.578722 -0.579233 11 6 0 0.529078 3.789727 0.184008 12 1 0 1.528578 4.188112 0.195023 13 1 0 0.376722 2.981462 0.874853 14 6 0 -1.830323 4.151237 -0.166238 15 1 0 -2.629099 4.825364 -0.421898 16 1 0 -2.124443 3.364716 0.503695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075815 0.000000 3 C 1.389427 2.121519 0.000000 4 H 2.130348 2.437940 1.076013 0.000000 5 H 2.127559 3.056775 1.074376 1.801655 0.000000 6 C 1.389535 2.121423 2.412442 3.378665 2.705473 7 H 2.130356 2.437635 3.378599 4.251847 3.756597 8 H 2.127709 3.056732 2.705670 3.756813 2.555841 9 C 2.879106 3.574210 2.676236 3.479357 2.775288 10 H 3.572887 4.423350 3.197749 4.041453 2.918481 11 C 2.677251 3.200039 2.020634 2.457580 2.391841 12 H 3.479770 4.043244 2.456975 2.631676 2.544884 13 H 2.778098 2.923151 2.393192 2.547083 3.106896 14 C 2.677372 3.200451 3.146741 4.037038 3.447084 15 H 3.480143 4.044014 4.036343 5.000341 4.163567 16 H 2.778389 2.923774 3.449190 4.166870 4.023124 6 7 8 9 10 6 C 0.000000 7 H 1.076027 0.000000 8 H 1.074389 1.801559 0.000000 9 C 2.676311 3.479626 2.775732 0.000000 10 H 3.198162 4.042207 2.919337 1.075827 0.000000 11 C 3.146686 4.036806 3.447791 1.389160 2.121025 12 H 4.036406 5.000241 4.164600 2.129941 2.437030 13 H 3.448543 4.165829 4.023203 2.127383 3.056348 14 C 2.020059 2.457367 2.390991 1.389302 2.121010 15 H 2.456872 2.632289 2.543975 2.130015 2.436904 16 H 2.392211 2.545913 3.105817 2.127583 3.056422 11 12 13 14 15 11 C 0.000000 12 H 1.076026 0.000000 13 H 1.074137 1.801373 0.000000 14 C 2.412496 3.378474 2.706158 0.000000 15 H 3.378424 4.251230 3.757192 1.076035 0.000000 16 H 2.706290 3.757368 2.557433 1.074212 1.801359 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 1.412941 0.000023 -0.277615 2 1 0 1.805118 -0.000051 -1.279401 3 6 0 0.977043 -1.206059 0.257049 4 1 0 1.301225 -2.125885 -0.197518 5 1 0 0.821641 -1.277372 1.317732 6 6 0 0.976612 1.206383 0.256351 7 1 0 1.300756 2.125962 -0.198774 8 1 0 0.821498 1.278469 1.317037 9 6 0 -1.412112 -0.000341 0.277652 10 1 0 -1.802467 -0.000585 1.280162 11 6 0 -0.977043 -1.206307 -0.257257 12 1 0 -1.300504 -2.125878 0.198368 13 1 0 -0.823417 -1.278383 -1.317906 14 6 0 -0.977255 1.206189 -0.256526 15 1 0 -1.301215 2.125352 0.199589 16 1 0 -0.823747 1.279050 -1.317213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902084 4.0338938 2.4716161 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7547511054 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321933 A.U. after 15 cycles Convg = 0.4652D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050497 0.000295261 0.000037737 2 1 0.000019901 -0.000031029 -0.000019476 3 6 -0.000130876 -0.000070495 -0.000081231 4 1 -0.000009381 0.000019938 0.000012031 5 1 -0.000028502 -0.000114783 0.000037325 6 6 0.000083014 0.000055942 -0.000032432 7 1 0.000014553 0.000020671 0.000022535 8 1 0.000001746 -0.000152524 -0.000001309 9 6 -0.000018520 -0.000017833 0.000025932 10 1 0.000015254 0.000046624 0.000037860 11 6 0.000075446 0.000128273 -0.000027665 12 1 -0.000012133 -0.000017410 -0.000001916 13 1 -0.000048572 -0.000080947 0.000006996 14 6 -0.000066577 -0.000039992 -0.000050384 15 1 0.000011102 -0.000027182 -0.000009813 16 1 0.000043049 -0.000014514 0.000043810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295261 RMS 0.000068328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000155204 RMS 0.000026570 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03632 0.00323 0.00742 0.01006 0.01119 Eigenvalues --- 0.01295 0.01327 0.01509 0.01547 0.01598 Eigenvalues --- 0.01656 0.01701 0.01957 0.01992 0.02230 Eigenvalues --- 0.02369 0.02473 0.02634 0.03435 0.04655 Eigenvalues --- 0.04775 0.05197 0.07382 0.07406 0.07737 Eigenvalues --- 0.08955 0.09260 0.09732 0.24125 0.24349 Eigenvalues --- 0.28485 0.28990 0.33743 0.36752 0.38891 Eigenvalues --- 0.39543 0.40189 0.40203 0.40294 0.40317 Eigenvalues --- 0.40803 0.43880 Eigenvectors required to have negative eigenvalues: R14 R8 A23 A44 A36 1 0.39319 -0.38325 -0.16151 -0.15577 0.15555 A15 D35 D14 D17 D67 1 0.15249 0.12110 -0.11998 -0.11874 0.11519 RFO step: Lambda0=1.268378624D-07 Lambda=-9.40268002D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043885 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03299 0.00001 0.00000 0.00008 0.00008 2.03308 R2 2.62564 -0.00016 0.00000 -0.00016 -0.00016 2.62548 R3 2.62584 -0.00010 0.00000 -0.00057 -0.00057 2.62527 R4 5.24984 -0.00004 0.00000 -0.00174 -0.00174 5.24810 R5 5.25040 -0.00003 0.00000 -0.00163 -0.00163 5.24877 R6 2.03337 -0.00002 0.00000 -0.00005 -0.00005 2.03332 R7 2.03028 -0.00009 0.00000 -0.00016 -0.00016 2.03012 R8 3.81844 0.00003 0.00000 -0.00139 -0.00139 3.81705 R9 4.52248 0.00002 0.00000 -0.00139 -0.00138 4.52109 R10 5.24454 0.00000 0.00000 0.00187 0.00187 5.24641 R11 4.51992 -0.00001 0.00000 0.00039 0.00039 4.52032 R12 2.03340 -0.00002 0.00000 -0.00006 -0.00006 2.03334 R13 2.03030 -0.00010 0.00000 -0.00024 -0.00024 2.03006 R14 3.81736 -0.00001 0.00000 0.00060 0.00060 3.81796 R15 4.52062 0.00002 0.00000 0.00020 0.00020 4.52082 R16 5.24537 0.00000 0.00000 0.00181 0.00181 5.24719 R17 4.51832 0.00000 0.00000 0.00170 0.00169 4.52001 R18 2.03302 0.00003 0.00000 0.00006 0.00006 2.03308 R19 2.62513 -0.00001 0.00000 0.00023 0.00023 2.62536 R20 2.62540 0.00002 0.00000 -0.00024 -0.00024 2.62517 R21 2.03339 -0.00002 0.00000 -0.00006 -0.00006 2.03333 R22 2.02983 0.00004 0.00000 0.00015 0.00015 2.02998 R23 2.03341 -0.00002 0.00000 -0.00007 -0.00007 2.03334 R24 2.02997 -0.00001 0.00000 -0.00003 -0.00003 2.02994 A1 2.06307 -0.00003 0.00000 -0.00031 -0.00031 2.06276 A2 2.06277 0.00000 0.00000 0.00019 0.00019 2.06296 A3 1.51549 -0.00003 0.00000 -0.00032 -0.00032 1.51517 A4 1.51584 -0.00001 0.00000 -0.00013 -0.00013 1.51571 A5 2.10276 0.00004 0.00000 0.00022 0.00022 2.10298 A6 1.86610 0.00003 0.00000 -0.00009 -0.00009 1.86600 A7 1.86568 0.00003 0.00000 0.00047 0.00047 1.86615 A8 0.95658 0.00000 0.00000 -0.00020 -0.00020 0.95638 A9 2.07711 0.00001 0.00000 0.00001 0.00001 2.07712 A10 2.07476 -0.00001 0.00000 -0.00032 -0.00032 2.07444 A11 1.77783 0.00001 0.00000 0.00000 0.00000 1.77783 A12 1.98658 -0.00001 0.00000 -0.00005 -0.00005 1.98653 A13 1.75557 -0.00001 0.00000 -0.00035 -0.00035 1.75522 A14 1.49353 -0.00001 0.00000 -0.00037 -0.00037 1.49316 A15 2.13991 0.00002 0.00000 0.00122 0.00122 2.14113 A16 1.28272 0.00000 0.00000 -0.00083 -0.00083 1.28189 A17 2.07695 0.00001 0.00000 0.00019 0.00019 2.07714 A18 2.07483 -0.00002 0.00000 -0.00032 -0.00032 2.07451 A19 1.77836 0.00000 0.00000 -0.00045 -0.00045 1.77791 A20 1.98638 0.00000 0.00000 0.00026 0.00026 1.98664 A21 1.75592 -0.00002 0.00000 -0.00052 -0.00052 1.75540 A22 1.49325 -0.00001 0.00000 -0.00028 -0.00028 1.49297 A23 2.13969 0.00004 0.00000 0.00080 0.00080 2.14049 A24 1.28240 -0.00001 0.00000 -0.00042 -0.00042 1.28198 A25 0.95695 -0.00004 0.00000 -0.00052 -0.00052 0.95643 A26 1.51348 0.00002 0.00000 0.00112 0.00112 1.51460 A27 1.86688 -0.00004 0.00000 -0.00045 -0.00045 1.86643 A28 1.51391 0.00003 0.00000 0.00122 0.00122 1.51513 A29 1.86724 -0.00003 0.00000 -0.00091 -0.00091 1.86633 A30 2.06265 -0.00001 0.00000 0.00003 0.00003 2.06267 A31 2.06242 0.00002 0.00000 0.00042 0.00042 2.06284 A32 2.10347 -0.00001 0.00000 -0.00031 -0.00031 2.10316 A33 1.77701 -0.00001 0.00000 0.00056 0.00056 1.77757 A34 1.75487 0.00001 0.00000 0.00006 0.00006 1.75493 A35 1.49256 0.00002 0.00000 0.00023 0.00023 1.49279 A36 2.14203 -0.00004 0.00000 -0.00025 -0.00025 2.14178 A37 2.07682 0.00001 0.00000 0.00016 0.00016 2.07698 A38 2.07518 0.00000 0.00000 -0.00053 -0.00053 2.07465 A39 1.98642 0.00000 0.00000 0.00008 0.00008 1.98650 A40 1.28126 -0.00001 0.00000 0.00015 0.00015 1.28141 A41 1.77748 -0.00001 0.00000 0.00023 0.00023 1.77770 A42 1.75534 -0.00001 0.00000 -0.00035 -0.00035 1.75499 A43 1.49242 0.00001 0.00000 0.00007 0.00007 1.49249 A44 2.14156 -0.00001 0.00000 -0.00041 -0.00041 2.14115 A45 2.07672 0.00001 0.00000 0.00034 0.00034 2.07707 A46 2.07520 -0.00001 0.00000 -0.00052 -0.00052 2.07468 A47 1.98628 0.00000 0.00000 0.00034 0.00034 1.98662 A48 1.28112 -0.00002 0.00000 0.00038 0.00038 1.28150 D1 0.31622 -0.00001 0.00000 -0.00039 -0.00039 0.31583 D2 2.87193 -0.00003 0.00000 -0.00106 -0.00106 2.87087 D3 -1.59210 -0.00001 0.00000 0.00003 0.00003 -1.59206 D4 3.10271 0.00002 0.00000 -0.00003 -0.00003 3.10267 D5 -0.62476 0.00000 0.00000 -0.00071 -0.00071 -0.62547 D6 1.19439 0.00001 0.00000 0.00039 0.00039 1.19478 D7 1.98517 -0.00002 0.00000 -0.00070 -0.00070 1.98446 D8 -1.74230 -0.00004 0.00000 -0.00138 -0.00138 -1.74368 D9 0.07685 -0.00002 0.00000 -0.00028 -0.00028 0.07657 D10 -0.31638 0.00001 0.00000 0.00086 0.00086 -0.31552 D11 -2.87150 0.00003 0.00000 0.00052 0.00052 -2.87098 D12 1.59263 -0.00001 0.00000 0.00001 0.00001 1.59264 D13 -3.10293 -0.00001 0.00000 0.00060 0.00060 -3.10233 D14 0.62514 0.00001 0.00000 0.00026 0.00026 0.62540 D15 -1.19392 -0.00003 0.00000 -0.00024 -0.00024 -1.19416 D16 -1.98457 0.00003 0.00000 0.00091 0.00091 -1.98367 D17 1.74350 0.00005 0.00000 0.00057 0.00057 1.74406 D18 -0.07556 0.00001 0.00000 0.00006 0.00006 -0.07550 D19 3.09459 -0.00001 0.00000 -0.00045 -0.00045 3.09415 D20 -1.11986 -0.00001 0.00000 -0.00030 -0.00030 -1.12016 D21 -1.64608 -0.00001 0.00000 -0.00037 -0.00037 -1.64645 D22 -3.09529 0.00001 0.00000 0.00019 0.00019 -3.09510 D23 1.11868 0.00004 0.00000 0.00057 0.00057 1.11925 D24 1.64604 0.00003 0.00000 0.00049 0.00049 1.64653 D25 1.38641 0.00001 0.00000 0.00057 0.00057 1.38699 D26 -2.31212 0.00000 0.00000 -0.00004 -0.00004 -2.31217 D27 -0.55802 -0.00001 0.00000 0.00013 0.00013 -0.55789 D28 -0.96019 0.00002 0.00000 0.00016 0.00016 -0.96004 D29 -3.10458 0.00001 0.00000 -0.00024 -0.00024 -3.10482 D30 -3.10545 0.00001 0.00000 0.00027 0.00027 -3.10517 D31 1.03335 -0.00001 0.00000 -0.00012 -0.00012 1.03323 D32 -1.64622 0.00001 0.00000 -0.00035 -0.00035 -1.64656 D33 3.09541 -0.00001 0.00000 -0.00106 -0.00106 3.09434 D34 -1.11992 0.00002 0.00000 -0.00032 -0.00032 -1.12024 D35 -1.38651 -0.00002 0.00000 -0.00011 -0.00011 -1.38662 D36 2.31259 0.00000 0.00000 -0.00042 -0.00042 2.31217 D37 0.55912 0.00000 0.00000 -0.00069 -0.00069 0.55843 D38 0.95880 0.00000 0.00000 0.00011 0.00011 0.95891 D39 3.10342 0.00000 0.00000 0.00043 0.00043 3.10385 D40 3.10419 0.00000 0.00000 -0.00004 -0.00004 3.10416 D41 -1.03437 0.00000 0.00000 0.00029 0.00029 -1.03408 D42 1.64626 0.00000 0.00000 0.00036 0.00036 1.64662 D43 -3.09620 0.00001 0.00000 0.00089 0.00089 -3.09531 D44 1.11872 0.00001 0.00000 0.00057 0.00057 1.11929 D45 0.07664 -0.00001 0.00000 -0.00015 -0.00015 0.07648 D46 1.98344 0.00000 0.00000 0.00036 0.00036 1.98379 D47 -1.74413 0.00002 0.00000 -0.00015 -0.00015 -1.74428 D48 -1.59051 -0.00002 0.00000 -0.00109 -0.00109 -1.59160 D49 0.31629 -0.00001 0.00000 -0.00058 -0.00058 0.31570 D50 2.87191 0.00000 0.00000 -0.00109 -0.00109 2.87081 D51 1.19569 -0.00003 0.00000 -0.00057 -0.00057 1.19512 D52 3.10249 -0.00002 0.00000 -0.00006 -0.00006 3.10243 D53 -0.62507 0.00000 0.00000 -0.00058 -0.00058 -0.62565 D54 -0.07528 -0.00002 0.00000 -0.00013 -0.00013 -0.07541 D55 -1.98291 0.00000 0.00000 0.00000 0.00000 -1.98291 D56 1.74511 0.00000 0.00000 -0.00041 -0.00041 1.74470 D57 1.59107 0.00000 0.00000 0.00109 0.00109 1.59216 D58 -0.31657 0.00001 0.00000 0.00123 0.00123 -0.31534 D59 -2.87173 0.00001 0.00000 0.00082 0.00082 -2.87091 D60 -1.19518 0.00001 0.00000 0.00065 0.00065 -1.19453 D61 -3.10282 0.00002 0.00000 0.00079 0.00079 -3.10203 D62 0.62520 0.00002 0.00000 0.00038 0.00038 0.62558 D63 -0.55806 0.00002 0.00000 0.00015 0.00015 -0.55791 D64 1.38671 0.00000 0.00000 0.00037 0.00037 1.38708 D65 -2.31198 0.00002 0.00000 -0.00008 -0.00007 -2.31205 D66 0.55910 -0.00003 0.00000 -0.00064 -0.00064 0.55846 D67 -1.38665 -0.00001 0.00000 -0.00011 -0.00011 -1.38676 D68 2.31246 -0.00001 0.00000 -0.00052 -0.00052 2.31194 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002469 0.001800 NO RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-4.067334D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695741 2.162514 -1.553272 2 1 0 -0.910153 1.223712 -1.073532 3 6 0 0.602271 2.653167 -1.484735 4 1 0 1.401877 1.979814 -1.229834 5 1 0 0.894963 3.440519 -2.154444 6 6 0 -1.757159 3.013643 -1.834240 7 1 0 -2.756629 2.615271 -1.845528 8 1 0 -1.604539 3.822429 -2.524613 9 6 0 -0.532054 4.641138 -0.097782 10 1 0 -0.316937 5.579570 -0.577927 11 6 0 0.529024 3.789619 0.183528 12 1 0 1.528595 4.187735 0.194748 13 1 0 0.376246 2.981279 0.874315 14 6 0 -1.830206 4.151310 -0.166216 15 1 0 -2.629279 4.824986 -0.421985 16 1 0 -2.123657 3.364506 0.503653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075859 0.000000 3 C 1.389342 2.121286 0.000000 4 H 2.130257 2.437541 1.075988 0.000000 5 H 2.127215 3.056313 1.074292 1.801535 0.000000 6 C 1.389234 2.121308 2.412262 3.378405 2.705274 7 H 2.130179 2.437599 3.378434 4.251595 3.756407 8 H 2.127142 3.056327 2.705278 3.756357 2.555462 9 C 2.879031 3.574052 2.676259 3.479120 2.776278 10 H 3.573662 4.423915 3.198606 4.041973 2.920555 11 C 2.676564 3.199267 2.019898 2.456595 2.392048 12 H 3.479190 4.042457 2.456347 2.630667 2.545295 13 H 2.777176 2.921981 2.392459 2.546035 3.106984 14 C 2.676984 3.200086 3.146406 4.036464 3.447437 15 H 3.479531 4.043400 4.035982 4.999784 4.163946 16 H 2.777529 2.922858 3.448242 4.165542 4.022850 6 7 8 9 10 6 C 0.000000 7 H 1.075997 0.000000 8 H 1.074263 1.801582 0.000000 9 C 2.676735 3.479582 2.776692 0.000000 10 H 3.199460 4.043016 2.921481 1.075857 0.000000 11 C 3.146452 4.036295 3.447781 1.389283 2.121176 12 H 4.036269 4.999851 4.164720 2.130122 2.437256 13 H 3.448005 4.164903 4.022903 2.127231 3.056243 14 C 2.020378 2.457186 2.391887 1.389178 2.121183 15 H 2.456832 2.631641 2.544849 2.130085 2.437343 16 H 2.392315 2.545714 3.106376 2.127138 3.056233 11 12 13 14 15 11 C 0.000000 12 H 1.075994 0.000000 13 H 1.074217 1.801459 0.000000 14 C 2.412283 3.378337 2.705570 0.000000 15 H 3.378389 4.251395 3.756705 1.076000 0.000000 16 H 2.705535 3.756604 2.556124 1.074196 1.801516 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 1.412602 -0.000459 -0.277601 2 1 0 1.804647 -0.000922 -1.279485 3 6 0 0.976319 -1.206350 0.256963 4 1 0 1.299804 -2.126235 -0.197919 5 1 0 0.822046 -1.277652 1.317726 6 6 0 0.977376 1.205912 0.256459 7 1 0 1.301375 2.125360 -0.198962 8 1 0 0.823085 1.277810 1.317150 9 6 0 -1.412388 0.000304 0.277604 10 1 0 -1.803901 0.000081 1.279696 11 6 0 -0.977089 -1.205842 -0.257028 12 1 0 -1.300853 -2.125417 0.198299 13 1 0 -0.823403 -1.277579 -1.317771 14 6 0 -0.976790 1.206441 -0.256534 15 1 0 -1.299954 2.125978 0.199306 16 1 0 -0.823021 1.278544 -1.317220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909872 4.0342970 2.4719313 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7687956180 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322394 A.U. after 9 cycles Convg = 0.8797D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039495 -0.000005664 0.000060606 2 1 -0.000009144 0.000007597 -0.000002174 3 6 0.000014691 0.000048036 0.000010668 4 1 0.000000798 -0.000012256 -0.000017032 5 1 0.000015049 -0.000024156 0.000027859 6 6 0.000046084 -0.000040531 -0.000095598 7 1 0.000003808 0.000008835 -0.000000462 8 1 -0.000028274 -0.000011151 0.000006078 9 6 -0.000023492 0.000067628 -0.000044388 10 1 -0.000007388 0.000000764 -0.000001701 11 6 0.000062759 -0.000023761 -0.000046072 12 1 -0.000001233 0.000010263 0.000029624 13 1 0.000002614 -0.000040713 -0.000006647 14 6 -0.000015268 0.000058462 0.000058650 15 1 -0.000000425 -0.000003552 0.000020336 16 1 -0.000021082 -0.000039801 0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095598 RMS 0.000032292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056770 RMS 0.000010301 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03971 0.00235 0.00553 0.01005 0.01087 Eigenvalues --- 0.01265 0.01327 0.01409 0.01550 0.01553 Eigenvalues --- 0.01656 0.01678 0.01956 0.02203 0.02310 Eigenvalues --- 0.02390 0.02607 0.02778 0.03455 0.04660 Eigenvalues --- 0.04820 0.05198 0.07380 0.07407 0.07758 Eigenvalues --- 0.08956 0.09253 0.09759 0.24126 0.24373 Eigenvalues --- 0.28340 0.28980 0.33743 0.36736 0.38898 Eigenvalues --- 0.39536 0.40189 0.40203 0.40295 0.40316 Eigenvalues --- 0.40801 0.43957 Eigenvectors required to have negative eigenvalues: R14 R8 A15 A44 A23 1 -0.39878 0.39082 -0.16406 0.15998 0.14165 A36 D8 D56 D2 R17 1 -0.14021 0.12467 0.12148 0.12012 -0.11821 RFO step: Lambda0=5.478369046D-08 Lambda=-5.39518139D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00094993 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R2 2.62548 0.00003 0.00000 0.00006 0.00006 2.62553 R3 2.62527 -0.00001 0.00000 0.00019 0.00019 2.62546 R4 5.24810 0.00000 0.00000 -0.00086 -0.00086 5.24724 R5 5.24877 0.00000 0.00000 -0.00261 -0.00261 5.24616 R6 2.03332 0.00000 0.00000 0.00003 0.00003 2.03335 R7 2.03012 -0.00001 0.00000 0.00000 0.00000 2.03012 R8 3.81705 -0.00002 0.00000 0.00036 0.00036 3.81742 R9 4.52109 -0.00001 0.00000 -0.00259 -0.00259 4.51851 R10 5.24641 0.00001 0.00000 0.00348 0.00348 5.24989 R11 4.52032 -0.00002 0.00000 -0.00004 -0.00004 4.52027 R12 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R13 2.03006 -0.00001 0.00000 0.00003 0.00003 2.03009 R14 3.81796 0.00003 0.00000 0.00064 0.00064 3.81861 R15 4.52082 0.00002 0.00000 0.00040 0.00040 4.52122 R16 5.24719 0.00001 0.00000 0.00126 0.00126 5.24845 R17 4.52001 0.00001 0.00000 0.00283 0.00283 4.52285 R18 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R19 2.62536 0.00006 0.00000 0.00008 0.00008 2.62544 R20 2.62517 0.00002 0.00000 0.00017 0.00017 2.62534 R21 2.03333 0.00000 0.00000 0.00002 0.00002 2.03335 R22 2.02998 0.00003 0.00000 0.00003 0.00003 2.03001 R23 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R24 2.02994 0.00002 0.00000 -0.00002 -0.00002 2.02992 A1 2.06276 0.00001 0.00000 -0.00001 -0.00001 2.06275 A2 2.06296 0.00000 0.00000 -0.00007 -0.00007 2.06289 A3 1.51517 0.00000 0.00000 0.00019 0.00019 1.51536 A4 1.51571 -0.00001 0.00000 -0.00129 -0.00129 1.51442 A5 2.10298 0.00000 0.00000 0.00016 0.00016 2.10315 A6 1.86600 0.00001 0.00000 0.00055 0.00055 1.86656 A7 1.86615 0.00002 0.00000 0.00080 0.00080 1.86695 A8 0.95638 0.00001 0.00000 0.00062 0.00062 0.95700 A9 2.07712 0.00000 0.00000 -0.00024 -0.00024 2.07688 A10 2.07444 0.00000 0.00000 0.00039 0.00039 2.07483 A11 1.77783 0.00000 0.00000 0.00005 0.00005 1.77788 A12 1.98653 0.00000 0.00000 -0.00030 -0.00030 1.98624 A13 1.75522 0.00000 0.00000 0.00042 0.00042 1.75564 A14 1.49316 0.00000 0.00000 -0.00053 -0.00053 1.49263 A15 2.14113 0.00001 0.00000 0.00002 0.00002 2.14115 A16 1.28189 0.00000 0.00000 -0.00078 -0.00078 1.28112 A17 2.07714 0.00000 0.00000 -0.00013 -0.00013 2.07701 A18 2.07451 0.00001 0.00000 0.00046 0.00046 2.07498 A19 1.77791 0.00000 0.00000 -0.00082 -0.00082 1.77709 A20 1.98664 -0.00001 0.00000 -0.00025 -0.00025 1.98639 A21 1.75540 0.00000 0.00000 -0.00057 -0.00057 1.75483 A22 1.49297 0.00000 0.00000 -0.00017 -0.00017 1.49279 A23 2.14049 0.00000 0.00000 0.00133 0.00133 2.14182 A24 1.28198 0.00001 0.00000 -0.00056 -0.00056 1.28143 A25 0.95643 0.00001 0.00000 0.00002 0.00002 0.95645 A26 1.51460 0.00001 0.00000 0.00189 0.00189 1.51649 A27 1.86643 0.00000 0.00000 0.00000 0.00000 1.86643 A28 1.51513 0.00001 0.00000 0.00039 0.00039 1.51552 A29 1.86633 -0.00001 0.00000 -0.00034 -0.00034 1.86599 A30 2.06267 0.00001 0.00000 0.00007 0.00007 2.06275 A31 2.06284 0.00000 0.00000 0.00003 0.00003 2.06287 A32 2.10316 0.00000 0.00000 0.00018 0.00018 2.10334 A33 1.77757 0.00000 0.00000 0.00066 0.00066 1.77823 A34 1.75493 0.00001 0.00000 0.00123 0.00123 1.75616 A35 1.49279 0.00001 0.00000 0.00048 0.00048 1.49327 A36 2.14178 -0.00001 0.00000 -0.00185 -0.00185 2.13993 A37 2.07698 0.00000 0.00000 -0.00009 -0.00009 2.07689 A38 2.07465 0.00000 0.00000 0.00017 0.00017 2.07482 A39 1.98650 0.00000 0.00000 -0.00021 -0.00021 1.98630 A40 1.28141 0.00000 0.00000 0.00062 0.00062 1.28202 A41 1.77770 -0.00001 0.00000 -0.00032 -0.00032 1.77738 A42 1.75499 0.00001 0.00000 0.00039 0.00039 1.75538 A43 1.49249 0.00001 0.00000 0.00096 0.00096 1.49346 A44 2.14115 -0.00002 0.00000 -0.00042 -0.00042 2.14074 A45 2.07707 0.00000 0.00000 -0.00008 -0.00007 2.07699 A46 2.07468 0.00001 0.00000 0.00034 0.00034 2.07502 A47 1.98662 0.00000 0.00000 -0.00024 -0.00024 1.98638 A48 1.28150 0.00001 0.00000 0.00074 0.00074 1.28224 D1 0.31583 0.00001 0.00000 0.00004 0.00004 0.31587 D2 2.87087 0.00000 0.00000 -0.00032 -0.00032 2.87056 D3 -1.59206 0.00000 0.00000 -0.00040 -0.00040 -1.59246 D4 3.10267 0.00002 0.00000 0.00028 0.00028 3.10296 D5 -0.62547 0.00001 0.00000 -0.00008 -0.00008 -0.62555 D6 1.19478 0.00001 0.00000 -0.00016 -0.00016 1.19462 D7 1.98446 0.00000 0.00000 -0.00118 -0.00118 1.98328 D8 -1.74368 0.00000 0.00000 -0.00154 -0.00154 -1.74522 D9 0.07657 0.00000 0.00000 -0.00162 -0.00162 0.07495 D10 -0.31552 0.00001 0.00000 0.00000 0.00000 -0.31552 D11 -2.87098 0.00000 0.00000 -0.00005 -0.00006 -2.87103 D12 1.59264 0.00000 0.00000 -0.00128 -0.00128 1.59136 D13 -3.10233 0.00000 0.00000 -0.00025 -0.00025 -3.10258 D14 0.62540 -0.00001 0.00000 -0.00030 -0.00030 0.62510 D15 -1.19416 -0.00001 0.00000 -0.00153 -0.00153 -1.19570 D16 -1.98367 0.00000 0.00000 -0.00065 -0.00065 -1.98431 D17 1.74406 -0.00001 0.00000 -0.00071 -0.00071 1.74336 D18 -0.07550 0.00000 0.00000 -0.00194 -0.00194 -0.07744 D19 3.09415 0.00001 0.00000 0.00204 0.00204 3.09618 D20 -1.12016 0.00000 0.00000 0.00210 0.00210 -1.11806 D21 -1.64645 0.00000 0.00000 0.00031 0.00031 -1.64614 D22 -3.09510 0.00000 0.00000 0.00041 0.00041 -3.09469 D23 1.11925 -0.00001 0.00000 0.00078 0.00078 1.12003 D24 1.64653 0.00000 0.00000 -0.00070 -0.00070 1.64583 D25 1.38699 -0.00001 0.00000 -0.00021 -0.00021 1.38677 D26 -2.31217 -0.00001 0.00000 -0.00055 -0.00055 -2.31272 D27 -0.55789 -0.00001 0.00000 -0.00145 -0.00145 -0.55934 D28 -0.96004 0.00000 0.00000 0.00199 0.00199 -0.95804 D29 -3.10482 0.00000 0.00000 0.00140 0.00140 -3.10342 D30 -3.10517 0.00000 0.00000 0.00208 0.00208 -3.10309 D31 1.03323 0.00000 0.00000 0.00149 0.00149 1.03471 D32 -1.64656 0.00001 0.00000 -0.00003 -0.00003 -1.64660 D33 3.09434 0.00001 0.00000 0.00082 0.00082 3.09516 D34 -1.12024 0.00001 0.00000 0.00145 0.00145 -1.11879 D35 -1.38662 0.00000 0.00000 -0.00020 -0.00020 -1.38682 D36 2.31217 0.00000 0.00000 -0.00028 -0.00028 2.31189 D37 0.55843 0.00001 0.00000 -0.00062 -0.00062 0.55781 D38 0.95891 0.00001 0.00000 0.00179 0.00179 0.96069 D39 3.10385 0.00001 0.00000 0.00174 0.00173 3.10559 D40 3.10416 0.00001 0.00000 0.00114 0.00114 3.10530 D41 -1.03408 0.00000 0.00000 0.00109 0.00109 -1.03300 D42 1.64662 -0.00001 0.00000 -0.00037 -0.00037 1.64625 D43 -3.09531 0.00000 0.00000 0.00167 0.00167 -3.09364 D44 1.11929 -0.00001 0.00000 0.00151 0.00150 1.12079 D45 0.07648 0.00000 0.00000 -0.00185 -0.00185 0.07463 D46 1.98379 0.00001 0.00000 0.00004 0.00004 1.98383 D47 -1.74428 0.00001 0.00000 -0.00027 -0.00027 -1.74455 D48 -1.59160 0.00000 0.00000 -0.00216 -0.00216 -1.59376 D49 0.31570 0.00001 0.00000 -0.00026 -0.00026 0.31544 D50 2.87081 0.00001 0.00000 -0.00057 -0.00057 2.87024 D51 1.19512 0.00000 0.00000 -0.00124 -0.00124 1.19388 D52 3.10243 0.00001 0.00000 0.00065 0.00065 3.10308 D53 -0.62565 0.00001 0.00000 0.00034 0.00034 -0.62530 D54 -0.07541 -0.00001 0.00000 -0.00174 -0.00174 -0.07715 D55 -1.98291 -0.00001 0.00000 -0.00197 -0.00197 -1.98488 D56 1.74470 -0.00002 0.00000 -0.00194 -0.00194 1.74277 D57 1.59216 0.00001 0.00000 0.00053 0.00053 1.59269 D58 -0.31534 0.00000 0.00000 0.00030 0.00030 -0.31504 D59 -2.87091 -0.00001 0.00000 0.00033 0.00033 -2.87058 D60 -1.19453 0.00000 0.00000 -0.00039 -0.00039 -1.19492 D61 -3.10203 0.00000 0.00000 -0.00063 -0.00063 -3.10266 D62 0.62558 -0.00001 0.00000 -0.00060 -0.00060 0.62499 D63 -0.55791 0.00000 0.00000 -0.00147 -0.00147 -0.55938 D64 1.38708 -0.00001 0.00000 -0.00064 -0.00064 1.38644 D65 -2.31205 -0.00001 0.00000 -0.00090 -0.00090 -2.31295 D66 0.55846 0.00000 0.00000 -0.00060 -0.00060 0.55786 D67 -1.38676 0.00001 0.00000 0.00026 0.00026 -1.38650 D68 2.31194 0.00000 0.00000 0.00025 0.00025 2.31219 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003530 0.001800 NO RMS Displacement 0.000950 0.001200 YES Predicted change in Energy=-2.423595D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696071 2.162626 -1.553014 2 1 0 -0.911349 1.224281 -1.072789 3 6 0 0.602347 2.652281 -1.484426 4 1 0 1.401192 1.978215 -1.228952 5 1 0 0.896320 3.438811 -2.154543 6 6 0 -1.756917 3.014288 -1.835027 7 1 0 -2.756567 2.616391 -1.846492 8 1 0 -1.603942 3.822733 -2.525743 9 6 0 -0.532406 4.641334 -0.097693 10 1 0 -0.318201 5.580474 -0.576838 11 6 0 0.529479 3.790507 0.182876 12 1 0 1.528666 4.189603 0.194363 13 1 0 0.377703 2.981564 0.873204 14 6 0 -1.830385 4.150737 -0.165777 15 1 0 -2.629974 4.824215 -0.420414 16 1 0 -2.123273 3.363150 0.503403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389373 2.121298 0.000000 4 H 2.130150 2.437345 1.076004 0.000000 5 H 2.127485 3.056469 1.074293 1.801376 0.000000 6 C 1.389335 2.121348 2.412488 3.378524 2.705915 7 H 2.130181 2.437502 3.378562 4.251539 3.756973 8 H 2.127530 3.056586 2.705921 3.756959 2.556657 9 C 2.879016 3.573606 2.677130 3.480050 2.778120 10 H 3.574547 4.424275 3.200849 4.044482 2.924198 11 C 2.676804 3.199718 2.020090 2.457141 2.392026 12 H 3.480146 4.043821 2.457592 2.632929 2.545764 13 H 2.776722 2.921744 2.391091 2.544268 3.105688 14 C 2.676504 3.198663 3.146806 4.036494 3.449195 15 H 3.479485 4.042128 4.036993 5.000375 4.166689 16 H 2.776150 2.920258 3.447579 4.164247 4.023474 6 7 8 9 10 6 C 0.000000 7 H 1.075989 0.000000 8 H 1.074278 1.801440 0.000000 9 C 2.676758 3.479308 2.777359 0.000000 10 H 3.199727 4.042701 2.922501 1.075848 0.000000 11 C 3.146752 4.036704 3.448063 1.389325 2.121252 12 H 4.036687 5.000331 4.164949 2.130111 2.437251 13 H 3.448505 4.165783 4.023347 2.127387 3.056344 14 C 2.020719 2.456997 2.393387 1.389269 2.121278 15 H 2.457477 2.631390 2.547179 2.130114 2.437353 16 H 2.392525 2.545725 3.107515 2.127423 3.056425 11 12 13 14 15 11 C 0.000000 12 H 1.076004 0.000000 13 H 1.074234 1.801361 0.000000 14 C 2.412526 3.378525 2.705938 0.000000 15 H 3.378557 4.251466 3.756984 1.075990 0.000000 16 H 2.706005 3.757018 2.556803 1.074188 1.801359 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 -1.412372 -0.000721 -0.277771 2 1 0 -1.803819 -0.001364 -1.279880 3 6 0 -0.977537 1.206006 0.256161 4 1 0 -1.301798 2.125125 -0.199757 5 1 0 -0.824124 1.278737 1.316953 6 6 0 -0.976636 -1.206481 0.257515 7 1 0 -1.299838 -2.126412 -0.197479 8 1 0 -0.822724 -1.277919 1.318308 9 6 0 1.412595 0.000255 0.277471 10 1 0 1.805333 -0.000113 1.279072 11 6 0 0.976549 1.206696 -0.255998 12 1 0 1.300659 2.126000 0.199655 13 1 0 0.822028 1.279326 -1.316576 14 6 0 0.977392 -1.205829 -0.257346 15 1 0 1.301752 -2.125466 0.197421 16 1 0 0.822585 -1.277477 -1.317903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902402 4.0336904 2.4714744 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7528946747 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322154 A.U. after 13 cycles Convg = 0.3770D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034996 0.000102958 -0.000062517 2 1 -0.000013463 0.000005284 -0.000002180 3 6 0.000015724 0.000074938 -0.000051130 4 1 -0.000003585 0.000009580 0.000025545 5 1 -0.000037184 -0.000021551 0.000006892 6 6 0.000048389 -0.000151340 0.000027863 7 1 -0.000003037 -0.000012270 -0.000006140 8 1 0.000024044 0.000014670 0.000076589 9 6 -0.000043408 0.000001044 0.000003904 10 1 -0.000011261 -0.000009089 -0.000021238 11 6 -0.000006888 -0.000106782 0.000035520 12 1 0.000003265 -0.000017808 -0.000037600 13 1 -0.000018571 0.000032293 0.000049669 14 6 0.000066328 0.000116079 -0.000037349 15 1 -0.000001203 0.000005637 -0.000011611 16 1 0.000015846 -0.000043643 0.000003783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151340 RMS 0.000046195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111553 RMS 0.000017000 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04060 0.00249 0.00759 0.01007 0.01068 Eigenvalues --- 0.01316 0.01329 0.01393 0.01539 0.01555 Eigenvalues --- 0.01655 0.01717 0.01997 0.02195 0.02316 Eigenvalues --- 0.02401 0.02626 0.02742 0.03502 0.04660 Eigenvalues --- 0.04842 0.05199 0.07381 0.07407 0.07791 Eigenvalues --- 0.08956 0.09252 0.09764 0.24134 0.24431 Eigenvalues --- 0.28294 0.29015 0.33748 0.36736 0.38899 Eigenvalues --- 0.39535 0.40190 0.40205 0.40295 0.40315 Eigenvalues --- 0.40802 0.44038 Eigenvectors required to have negative eigenvalues: R14 R8 A15 A44 R17 1 -0.40362 0.38919 -0.16806 0.16542 -0.15037 D8 R9 D56 D50 D2 1 0.14571 0.14534 0.14444 0.12851 0.12723 RFO step: Lambda0=1.202880079D-07 Lambda=-7.63349156D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073250 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62553 -0.00001 0.00000 -0.00013 -0.00013 2.62541 R3 2.62546 -0.00011 0.00000 -0.00011 -0.00011 2.62535 R4 5.24724 0.00001 0.00000 0.00030 0.00030 5.24754 R5 5.24616 -0.00002 0.00000 0.00205 0.00205 5.24821 R6 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03334 R7 2.03012 -0.00004 0.00000 -0.00012 -0.00012 2.03000 R8 3.81742 -0.00002 0.00000 0.00050 0.00050 3.81792 R9 4.51851 0.00002 0.00000 0.00213 0.00213 4.52064 R10 5.24989 -0.00002 0.00000 -0.00319 -0.00319 5.24670 R11 4.52027 0.00000 0.00000 -0.00028 -0.00028 4.52000 R12 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 R13 2.03009 0.00000 0.00000 -0.00006 -0.00006 2.03004 R14 3.81861 0.00003 0.00000 -0.00061 -0.00061 3.81800 R15 4.52122 0.00000 0.00000 -0.00014 -0.00014 4.52108 R16 5.24845 -0.00004 0.00000 -0.00108 -0.00108 5.24737 R17 4.52285 -0.00002 0.00000 -0.00230 -0.00230 4.52054 R18 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R19 2.62544 0.00003 0.00000 -0.00004 -0.00004 2.62540 R20 2.62534 -0.00006 0.00000 -0.00003 -0.00003 2.62531 R21 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03334 R22 2.03001 -0.00002 0.00000 0.00000 0.00000 2.03001 R23 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 R24 2.02992 0.00003 0.00000 0.00009 0.00009 2.03001 A1 2.06275 0.00001 0.00000 0.00008 0.00008 2.06283 A2 2.06289 -0.00002 0.00000 -0.00004 -0.00004 2.06285 A3 1.51536 0.00000 0.00000 -0.00002 -0.00002 1.51534 A4 1.51442 -0.00001 0.00000 0.00101 0.00101 1.51544 A5 2.10315 0.00001 0.00000 0.00000 0.00000 2.10314 A6 1.86656 -0.00001 0.00000 -0.00026 -0.00026 1.86630 A7 1.86695 0.00001 0.00000 -0.00061 -0.00061 1.86634 A8 0.95700 -0.00001 0.00000 -0.00053 -0.00053 0.95647 A9 2.07688 0.00000 0.00000 0.00021 0.00021 2.07709 A10 2.07483 -0.00001 0.00000 -0.00002 -0.00002 2.07481 A11 1.77788 0.00000 0.00000 -0.00023 -0.00023 1.77765 A12 1.98624 0.00001 0.00000 0.00022 0.00022 1.98646 A13 1.75564 -0.00002 0.00000 -0.00012 -0.00011 1.75552 A14 1.49263 -0.00001 0.00000 0.00062 0.00062 1.49326 A15 2.14115 0.00001 0.00000 -0.00056 -0.00056 2.14059 A16 1.28112 0.00000 0.00000 0.00104 0.00104 1.28216 A17 2.07701 0.00000 0.00000 0.00007 0.00007 2.07707 A18 2.07498 -0.00001 0.00000 -0.00023 -0.00023 2.07475 A19 1.77709 0.00001 0.00000 0.00061 0.00061 1.77770 A20 1.98639 0.00001 0.00000 0.00011 0.00011 1.98650 A21 1.75483 0.00001 0.00000 0.00045 0.00045 1.75528 A22 1.49279 0.00001 0.00000 0.00016 0.00016 1.49295 A23 2.14182 -0.00002 0.00000 -0.00104 -0.00104 2.14078 A24 1.28143 0.00001 0.00000 0.00044 0.00044 1.28187 A25 0.95645 -0.00002 0.00000 0.00019 0.00019 0.95664 A26 1.51649 -0.00001 0.00000 -0.00145 -0.00145 1.51504 A27 1.86643 -0.00001 0.00000 0.00011 0.00011 1.86654 A28 1.51552 0.00000 0.00000 -0.00039 -0.00039 1.51513 A29 1.86599 -0.00002 0.00000 0.00047 0.00047 1.86646 A30 2.06275 0.00002 0.00000 0.00008 0.00008 2.06282 A31 2.06287 -0.00001 0.00000 -0.00003 -0.00003 2.06284 A32 2.10334 -0.00001 0.00000 -0.00022 -0.00022 2.10312 A33 1.77823 -0.00001 0.00000 -0.00065 -0.00065 1.77759 A34 1.75616 -0.00002 0.00000 -0.00081 -0.00081 1.75535 A35 1.49327 -0.00001 0.00000 -0.00026 -0.00026 1.49301 A36 2.13993 0.00002 0.00000 0.00113 0.00113 2.14106 A37 2.07689 0.00000 0.00000 0.00017 0.00017 2.07706 A38 2.07482 0.00000 0.00000 -0.00005 -0.00005 2.07477 A39 1.98630 0.00000 0.00000 0.00017 0.00017 1.98647 A40 1.28202 -0.00002 0.00000 -0.00019 -0.00019 1.28184 A41 1.77738 0.00000 0.00000 0.00022 0.00022 1.77760 A42 1.75538 0.00001 0.00000 -0.00022 -0.00022 1.75516 A43 1.49346 0.00001 0.00000 -0.00068 -0.00068 1.49278 A44 2.14074 -0.00002 0.00000 0.00045 0.00045 2.14119 A45 2.07699 0.00000 0.00000 0.00003 0.00003 2.07702 A46 2.07502 0.00000 0.00000 -0.00026 -0.00026 2.07476 A47 1.98638 0.00000 0.00000 0.00011 0.00011 1.98649 A48 1.28224 -0.00001 0.00000 -0.00065 -0.00065 1.28159 D1 0.31587 0.00000 0.00000 -0.00015 -0.00015 0.31572 D2 2.87056 0.00000 0.00000 0.00067 0.00067 2.87122 D3 -1.59246 0.00002 0.00000 0.00005 0.00005 -1.59241 D4 3.10296 -0.00001 0.00000 -0.00004 -0.00004 3.10292 D5 -0.62555 -0.00001 0.00000 0.00078 0.00078 -0.62477 D6 1.19462 0.00001 0.00000 0.00017 0.00017 1.19479 D7 1.98328 -0.00001 0.00000 0.00094 0.00094 1.98422 D8 -1.74522 -0.00001 0.00000 0.00176 0.00176 -1.74346 D9 0.07495 0.00001 0.00000 0.00114 0.00114 0.07609 D10 -0.31552 0.00000 0.00000 0.00014 0.00014 -0.31537 D11 -2.87103 0.00000 0.00000 0.00020 0.00020 -2.87084 D12 1.59136 0.00002 0.00000 0.00112 0.00112 1.59247 D13 -3.10258 -0.00001 0.00000 0.00001 0.00001 -3.10257 D14 0.62510 -0.00001 0.00000 0.00006 0.00006 0.62516 D15 -1.19570 0.00002 0.00000 0.00098 0.00098 -1.19472 D16 -1.98431 0.00000 0.00000 0.00053 0.00053 -1.98378 D17 1.74336 0.00000 0.00000 0.00058 0.00058 1.74394 D18 -0.07744 0.00003 0.00000 0.00150 0.00150 -0.07593 D19 3.09618 -0.00001 0.00000 -0.00148 -0.00148 3.09470 D20 -1.11806 -0.00003 0.00000 -0.00159 -0.00159 -1.11965 D21 -1.64614 -0.00001 0.00000 -0.00021 -0.00021 -1.64635 D22 -3.09469 0.00000 0.00000 -0.00005 -0.00005 -3.09475 D23 1.12003 0.00000 0.00000 -0.00043 -0.00043 1.11960 D24 1.64583 0.00000 0.00000 0.00067 0.00067 1.64650 D25 1.38677 0.00001 0.00000 -0.00033 -0.00033 1.38644 D26 -2.31272 0.00000 0.00000 0.00044 0.00044 -2.31227 D27 -0.55934 0.00001 0.00000 0.00111 0.00111 -0.55823 D28 -0.95804 -0.00002 0.00000 -0.00153 -0.00153 -0.95957 D29 -3.10342 -0.00001 0.00000 -0.00118 -0.00118 -3.10459 D30 -3.10309 -0.00001 0.00000 -0.00163 -0.00163 -3.10472 D31 1.03471 0.00000 0.00000 -0.00127 -0.00127 1.03344 D32 -1.64660 0.00000 0.00000 0.00039 0.00039 -1.64621 D33 3.09516 0.00000 0.00000 -0.00015 -0.00015 3.09501 D34 -1.11879 -0.00001 0.00000 -0.00063 -0.00063 -1.11942 D35 -1.38682 -0.00001 0.00000 0.00018 0.00018 -1.38663 D36 2.31189 0.00000 0.00000 0.00024 0.00024 2.31214 D37 0.55781 -0.00001 0.00000 0.00053 0.00053 0.55835 D38 0.96069 -0.00002 0.00000 -0.00126 -0.00126 0.95943 D39 3.10559 -0.00001 0.00000 -0.00123 -0.00123 3.10436 D40 3.10530 -0.00001 0.00000 -0.00080 -0.00080 3.10449 D41 -1.03300 0.00000 0.00000 -0.00077 -0.00077 -1.03377 D42 1.64625 0.00000 0.00000 0.00015 0.00015 1.64640 D43 -3.09364 -0.00001 0.00000 -0.00136 -0.00136 -3.09500 D44 1.12079 -0.00002 0.00000 -0.00137 -0.00137 1.11942 D45 0.07463 0.00002 0.00000 0.00151 0.00151 0.07614 D46 1.98383 -0.00001 0.00000 0.00016 0.00016 1.98400 D47 -1.74455 -0.00001 0.00000 0.00075 0.00075 -1.74380 D48 -1.59376 0.00003 0.00000 0.00168 0.00168 -1.59208 D49 0.31544 0.00000 0.00000 0.00033 0.00033 0.31577 D50 2.87024 0.00000 0.00000 0.00092 0.00092 2.87116 D51 1.19388 0.00002 0.00000 0.00113 0.00113 1.19501 D52 3.10308 -0.00002 0.00000 -0.00022 -0.00022 3.10286 D53 -0.62530 -0.00001 0.00000 0.00036 0.00036 -0.62494 D54 -0.07715 0.00002 0.00000 0.00115 0.00115 -0.07600 D55 -1.98488 0.00001 0.00000 0.00126 0.00126 -1.98362 D56 1.74277 0.00000 0.00000 0.00144 0.00144 1.74420 D57 1.59269 0.00001 0.00000 -0.00053 -0.00053 1.59216 D58 -0.31504 0.00000 0.00000 -0.00042 -0.00042 -0.31546 D59 -2.87058 -0.00001 0.00000 -0.00024 -0.00024 -2.87082 D60 -1.19492 0.00002 0.00000 0.00000 0.00000 -1.19492 D61 -3.10266 0.00000 0.00000 0.00011 0.00011 -3.10254 D62 0.62499 0.00000 0.00000 0.00029 0.00029 0.62528 D63 -0.55938 0.00001 0.00000 0.00114 0.00114 -0.55824 D64 1.38644 0.00001 0.00000 0.00016 0.00016 1.38660 D65 -2.31295 0.00001 0.00000 0.00072 0.00072 -2.31223 D66 0.55786 -0.00002 0.00000 0.00049 0.00049 0.55835 D67 -1.38650 -0.00001 0.00000 -0.00025 -0.00025 -1.38674 D68 2.31219 -0.00002 0.00000 -0.00006 -0.00006 2.31213 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002671 0.001800 NO RMS Displacement 0.000733 0.001200 YES Predicted change in Energy=-3.215275D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695798 2.162563 -1.553176 2 1 0 -0.910511 1.223843 -1.073429 3 6 0 0.602345 2.652787 -1.484817 4 1 0 1.401739 1.979168 -1.229918 5 1 0 0.895453 3.440224 -2.154147 6 6 0 -1.757104 3.013811 -1.834410 7 1 0 -2.756594 2.615506 -1.845721 8 1 0 -1.604543 3.822524 -2.524857 9 6 0 -0.532108 4.641283 -0.097910 10 1 0 -0.317299 5.579831 -0.577946 11 6 0 0.529142 3.789979 0.183496 12 1 0 1.528643 4.188271 0.194976 13 1 0 0.376478 2.981309 0.873949 14 6 0 -1.830241 4.151153 -0.166143 15 1 0 -2.629495 4.824750 -0.421518 16 1 0 -2.123486 3.364208 0.503710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389305 2.121286 0.000000 4 H 2.130209 2.437520 1.075996 0.000000 5 H 2.127362 3.056437 1.074231 1.801447 0.000000 6 C 1.389275 2.121273 2.412375 3.378488 2.705572 7 H 2.130169 2.437455 3.378478 4.251573 3.756692 8 H 2.127311 3.056382 2.705610 3.756669 2.556083 9 C 2.879001 3.574034 2.676679 3.479664 2.776434 10 H 3.573802 4.424030 3.199335 4.042887 2.921146 11 C 2.676751 3.199612 2.020355 2.457275 2.391880 12 H 3.479607 4.043038 2.457121 2.631836 2.545365 13 H 2.776879 2.921867 2.392220 2.545918 3.106333 14 C 2.676810 3.199721 3.146661 4.036685 3.447751 15 H 3.479522 4.043071 4.036436 5.000169 4.164634 16 H 2.777233 2.922300 3.448262 4.165454 4.022932 6 7 8 9 10 6 C 0.000000 7 H 1.075990 0.000000 8 H 1.074248 1.801482 0.000000 9 C 2.676698 3.479505 2.776789 0.000000 10 H 3.199406 4.042850 2.921573 1.075849 0.000000 11 C 3.146634 4.036480 3.448022 1.389302 2.121280 12 H 4.036570 5.000129 4.165107 2.130187 2.437489 13 H 3.447961 4.164920 4.022930 2.127334 3.056410 14 C 2.020399 2.457097 2.392168 1.389255 2.121249 15 H 2.456996 2.631590 2.545391 2.130121 2.437390 16 H 2.392451 2.545822 3.106698 2.127287 3.056351 11 12 13 14 15 11 C 0.000000 12 H 1.075997 0.000000 13 H 1.074234 1.801456 0.000000 14 C 2.412340 3.378444 2.705538 0.000000 15 H 3.378429 4.251503 3.756645 1.075991 0.000000 16 H 2.705597 3.756653 2.556073 1.074234 1.801465 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 1.412512 -0.000231 0.277629 2 1 0 1.804537 -0.000258 1.279512 3 6 0 0.977186 1.206026 -0.256789 4 1 0 1.301308 2.125594 0.198302 5 1 0 0.822582 1.277857 -1.317407 6 6 0 0.976807 -1.206348 -0.256719 7 1 0 1.300377 -2.125979 0.198624 8 1 0 0.822545 -1.278227 -1.317401 9 6 0 -1.412425 0.000236 -0.277688 10 1 0 -1.804132 0.000341 -1.279695 11 6 0 -0.976791 1.206332 0.256834 12 1 0 -1.300462 2.125999 -0.198379 13 1 0 -0.822563 1.278103 1.317513 14 6 0 -0.977254 -1.206007 0.256759 15 1 0 -1.301046 -2.125504 -0.198697 16 1 0 -0.823361 -1.277969 1.317475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906577 4.0338791 2.4717065 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7606474084 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322453 A.U. after 13 cycles Convg = 0.2550D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018822 0.000013315 -0.000004807 2 1 0.000001297 0.000002261 0.000000474 3 6 -0.000018480 0.000008487 0.000001960 4 1 -0.000004961 0.000003187 0.000012914 5 1 -0.000004813 -0.000013757 -0.000027442 6 6 0.000007715 -0.000005145 0.000001423 7 1 -0.000000864 -0.000003364 -0.000003119 8 1 -0.000000420 -0.000005122 0.000005398 9 6 0.000025472 -0.000017858 0.000016710 10 1 0.000001264 0.000000052 0.000000303 11 6 -0.000009901 0.000012043 0.000003450 12 1 -0.000001358 -0.000002120 -0.000006884 13 1 -0.000006187 0.000000124 0.000007809 14 6 -0.000005910 0.000023099 -0.000001331 15 1 -0.000003927 0.000002279 0.000004877 16 1 0.000002253 -0.000017482 -0.000011736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027442 RMS 0.000010238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021436 RMS 0.000004001 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03844 0.00224 0.00843 0.00982 0.01011 Eigenvalues --- 0.01288 0.01358 0.01385 0.01517 0.01567 Eigenvalues --- 0.01659 0.01867 0.01995 0.02217 0.02345 Eigenvalues --- 0.02443 0.02632 0.02886 0.03567 0.04661 Eigenvalues --- 0.04881 0.05201 0.07383 0.07408 0.07764 Eigenvalues --- 0.08957 0.09273 0.09778 0.24174 0.24523 Eigenvalues --- 0.28285 0.29025 0.33747 0.36742 0.38903 Eigenvalues --- 0.39535 0.40190 0.40206 0.40300 0.40315 Eigenvalues --- 0.40803 0.44116 Eigenvectors required to have negative eigenvalues: R14 R8 A44 A15 R9 1 0.40937 -0.39044 -0.15992 0.15306 -0.15005 D56 R17 A23 D8 D17 1 -0.14898 0.14540 -0.13189 -0.13165 -0.12743 RFO step: Lambda0=1.534877513D-09 Lambda=-4.44546635D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012586 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62541 -0.00002 0.00000 -0.00012 -0.00012 2.62529 R3 2.62535 -0.00001 0.00000 0.00004 0.00004 2.62539 R4 5.24754 0.00000 0.00000 0.00013 0.00013 5.24767 R5 5.24821 -0.00001 0.00000 -0.00056 -0.00056 5.24765 R6 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R7 2.03000 0.00000 0.00000 0.00002 0.00002 2.03003 R8 3.81792 0.00000 0.00000 0.00022 0.00022 3.81814 R9 4.52064 0.00000 0.00000 0.00005 0.00005 4.52069 R10 5.24670 0.00000 0.00000 0.00048 0.00048 5.24718 R11 4.52000 0.00001 0.00000 0.00049 0.00049 4.52049 R12 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R13 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R14 3.81800 0.00001 0.00000 -0.00007 -0.00007 3.81793 R15 4.52108 0.00000 0.00000 -0.00031 -0.00031 4.52077 R16 5.24737 0.00000 0.00000 -0.00010 -0.00010 5.24727 R17 4.52054 0.00000 0.00000 -0.00002 -0.00002 4.52052 R18 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R19 2.62540 -0.00002 0.00000 -0.00014 -0.00014 2.62526 R20 2.62531 0.00001 0.00000 0.00008 0.00008 2.62539 R21 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R22 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R23 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 R24 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 A1 2.06283 0.00000 0.00000 0.00004 0.00004 2.06286 A2 2.06285 0.00000 0.00000 -0.00005 -0.00005 2.06280 A3 1.51534 0.00000 0.00000 -0.00002 -0.00002 1.51532 A4 1.51544 0.00000 0.00000 -0.00021 -0.00021 1.51523 A5 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A6 1.86630 0.00000 0.00000 0.00007 0.00007 1.86637 A7 1.86634 0.00000 0.00000 -0.00001 -0.00001 1.86633 A8 0.95647 0.00000 0.00000 0.00001 0.00001 0.95648 A9 2.07709 0.00000 0.00000 0.00002 0.00002 2.07711 A10 2.07481 0.00000 0.00000 -0.00012 -0.00012 2.07469 A11 1.77765 0.00000 0.00000 0.00003 0.00003 1.77768 A12 1.98646 0.00000 0.00000 0.00014 0.00014 1.98660 A13 1.75552 0.00000 0.00000 -0.00025 -0.00025 1.75528 A14 1.49326 0.00000 0.00000 -0.00029 -0.00029 1.49297 A15 2.14059 0.00001 0.00000 0.00016 0.00016 2.14076 A16 1.28216 -0.00001 0.00000 -0.00017 -0.00017 1.28198 A17 2.07707 0.00000 0.00000 -0.00002 -0.00002 2.07706 A18 2.07475 0.00000 0.00000 0.00003 0.00003 2.07478 A19 1.77770 0.00000 0.00000 -0.00005 -0.00005 1.77765 A20 1.98650 0.00000 0.00000 -0.00002 -0.00002 1.98648 A21 1.75528 0.00000 0.00000 0.00005 0.00005 1.75533 A22 1.49295 0.00000 0.00000 0.00009 0.00009 1.49304 A23 2.14078 0.00000 0.00000 0.00008 0.00008 2.14087 A24 1.28187 0.00000 0.00000 0.00004 0.00004 1.28191 A25 0.95664 -0.00001 0.00000 -0.00009 -0.00009 0.95655 A26 1.51504 0.00000 0.00000 0.00009 0.00009 1.51513 A27 1.86654 0.00000 0.00000 -0.00013 -0.00013 1.86641 A28 1.51513 0.00000 0.00000 -0.00008 -0.00008 1.51505 A29 1.86646 0.00000 0.00000 0.00004 0.00004 1.86650 A30 2.06282 0.00000 0.00000 0.00003 0.00003 2.06285 A31 2.06284 0.00000 0.00000 -0.00005 -0.00005 2.06279 A32 2.10312 0.00000 0.00000 0.00002 0.00002 2.10314 A33 1.77759 0.00000 0.00000 0.00000 0.00000 1.77759 A34 1.75535 0.00000 0.00000 -0.00012 -0.00012 1.75523 A35 1.49301 0.00000 0.00000 -0.00010 -0.00010 1.49291 A36 2.14106 0.00000 0.00000 -0.00015 -0.00015 2.14091 A37 2.07706 0.00000 0.00000 0.00003 0.00003 2.07709 A38 2.07477 0.00000 0.00000 -0.00002 -0.00002 2.07475 A39 1.98647 0.00000 0.00000 0.00010 0.00010 1.98657 A40 1.28184 0.00000 0.00000 0.00002 0.00002 1.28186 A41 1.77760 0.00000 0.00000 0.00000 0.00000 1.77760 A42 1.75516 0.00000 0.00000 0.00012 0.00012 1.75528 A43 1.49278 0.00000 0.00000 0.00018 0.00018 1.49296 A44 2.14119 -0.00001 0.00000 -0.00014 -0.00014 2.14104 A45 2.07702 0.00000 0.00000 0.00002 0.00002 2.07704 A46 2.07476 0.00000 0.00000 0.00001 0.00001 2.07477 A47 1.98649 0.00000 0.00000 -0.00001 -0.00001 1.98648 A48 1.28159 0.00000 0.00000 0.00019 0.00019 1.28178 D1 0.31572 0.00000 0.00000 -0.00022 -0.00022 0.31550 D2 2.87122 -0.00001 0.00000 -0.00012 -0.00012 2.87111 D3 -1.59241 0.00000 0.00000 0.00005 0.00005 -1.59235 D4 3.10292 0.00000 0.00000 -0.00031 -0.00031 3.10261 D5 -0.62477 -0.00001 0.00000 -0.00020 -0.00020 -0.62497 D6 1.19479 0.00000 0.00000 -0.00003 -0.00003 1.19475 D7 1.98422 -0.00001 0.00000 -0.00042 -0.00042 1.98380 D8 -1.74346 -0.00001 0.00000 -0.00031 -0.00031 -1.74378 D9 0.07609 0.00000 0.00000 -0.00014 -0.00014 0.07595 D10 -0.31537 0.00000 0.00000 -0.00022 -0.00022 -0.31560 D11 -2.87084 0.00000 0.00000 -0.00019 -0.00019 -2.87102 D12 1.59247 0.00000 0.00000 -0.00020 -0.00020 1.59228 D13 -3.10257 0.00000 0.00000 -0.00015 -0.00015 -3.10272 D14 0.62516 0.00000 0.00000 -0.00011 -0.00011 0.62504 D15 -1.19472 0.00000 0.00000 -0.00013 -0.00013 -1.19484 D16 -1.98378 0.00000 0.00000 -0.00018 -0.00018 -1.98397 D17 1.74394 0.00000 0.00000 -0.00014 -0.00014 1.74380 D18 -0.07593 0.00000 0.00000 -0.00016 -0.00016 -0.07609 D19 3.09470 0.00000 0.00000 0.00018 0.00018 3.09488 D20 -1.11965 0.00000 0.00000 0.00012 0.00012 -1.11953 D21 -1.64635 0.00000 0.00000 -0.00007 -0.00007 -1.64642 D22 -3.09475 0.00000 0.00000 0.00001 0.00001 -3.09474 D23 1.11960 0.00000 0.00000 0.00003 0.00003 1.11963 D24 1.64650 0.00000 0.00000 -0.00012 -0.00012 1.64638 D25 1.38644 0.00001 0.00000 0.00013 0.00013 1.38657 D26 -2.31227 0.00000 0.00000 0.00020 0.00020 -2.31208 D27 -0.55823 0.00000 0.00000 0.00001 0.00001 -0.55822 D28 -0.95957 0.00000 0.00000 0.00014 0.00014 -0.95943 D29 -3.10459 0.00000 0.00000 0.00015 0.00015 -3.10445 D30 -3.10472 0.00000 0.00000 0.00021 0.00021 -3.10451 D31 1.03344 0.00000 0.00000 0.00021 0.00021 1.03365 D32 -1.64621 0.00000 0.00000 -0.00020 -0.00020 -1.64641 D33 3.09501 0.00000 0.00000 -0.00004 -0.00004 3.09497 D34 -1.11942 -0.00001 0.00000 -0.00007 -0.00007 -1.11949 D35 -1.38663 0.00000 0.00000 0.00002 0.00002 -1.38661 D36 2.31214 0.00000 0.00000 0.00006 0.00006 2.31219 D37 0.55835 0.00000 0.00000 -0.00008 -0.00008 0.55826 D38 0.95943 0.00000 0.00000 0.00015 0.00015 0.95958 D39 3.10436 0.00000 0.00000 0.00021 0.00021 3.10457 D40 3.10449 0.00000 0.00000 0.00013 0.00013 3.10462 D41 -1.03377 0.00000 0.00000 0.00019 0.00019 -1.03358 D42 1.64640 0.00000 0.00000 -0.00006 -0.00006 1.64633 D43 -3.09500 0.00000 0.00000 0.00011 0.00011 -3.09489 D44 1.11942 0.00000 0.00000 0.00011 0.00011 1.11953 D45 0.07614 0.00000 0.00000 -0.00017 -0.00017 0.07597 D46 1.98400 0.00000 0.00000 -0.00030 -0.00030 1.98370 D47 -1.74380 0.00000 0.00000 -0.00006 -0.00006 -1.74386 D48 -1.59208 0.00000 0.00000 -0.00010 -0.00010 -1.59218 D49 0.31577 0.00000 0.00000 -0.00023 -0.00023 0.31555 D50 2.87116 0.00000 0.00000 0.00001 0.00001 2.87117 D51 1.19501 0.00000 0.00000 -0.00012 -0.00012 1.19488 D52 3.10286 0.00000 0.00000 -0.00025 -0.00025 3.10261 D53 -0.62494 0.00000 0.00000 -0.00001 -0.00001 -0.62495 D54 -0.07600 0.00000 0.00000 -0.00011 -0.00011 -0.07611 D55 -1.98362 0.00000 0.00000 -0.00025 -0.00025 -1.98387 D56 1.74420 0.00000 0.00000 -0.00028 -0.00028 1.74392 D57 1.59216 0.00000 0.00000 -0.00008 -0.00008 1.59208 D58 -0.31546 0.00000 0.00000 -0.00023 -0.00023 -0.31569 D59 -2.87082 -0.00001 0.00000 -0.00026 -0.00026 -2.87108 D60 -1.19492 0.00000 0.00000 -0.00008 -0.00008 -1.19500 D61 -3.10254 0.00000 0.00000 -0.00022 -0.00022 -3.10277 D62 0.62528 0.00000 0.00000 -0.00025 -0.00025 0.62503 D63 -0.55824 0.00001 0.00000 0.00003 0.00003 -0.55821 D64 1.38660 0.00001 0.00000 -0.00004 -0.00004 1.38657 D65 -2.31223 0.00000 0.00000 0.00017 0.00017 -2.31206 D66 0.55835 0.00000 0.00000 -0.00009 -0.00009 0.55826 D67 -1.38674 0.00001 0.00000 0.00009 0.00009 -1.38666 D68 2.31213 0.00000 0.00000 0.00005 0.00005 2.31218 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000606 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-2.146001D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.7769 -DE/DX = 0.0 ! ! R5 R(1,16) 2.7772 -DE/DX = 0.0 ! ! R6 R(3,4) 1.076 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R8 R(3,11) 2.0204 -DE/DX = 0.0 ! ! R9 R(3,13) 2.3922 -DE/DX = 0.0 ! ! R10 R(5,9) 2.7764 -DE/DX = 0.0 ! ! R11 R(5,11) 2.3919 -DE/DX = 0.0 ! ! R12 R(6,7) 1.076 -DE/DX = 0.0 ! ! R13 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R14 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R15 R(6,16) 2.3925 -DE/DX = 0.0 ! ! R16 R(8,9) 2.7768 -DE/DX = 0.0 ! ! R17 R(8,14) 2.3922 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R19 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R20 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R21 R(11,12) 1.076 -DE/DX = 0.0 ! ! R22 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R23 R(14,15) 1.076 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1914 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1926 -DE/DX = 0.0 ! ! A3 A(2,1,13) 86.8224 -DE/DX = 0.0 ! ! A4 A(2,1,16) 86.8282 -DE/DX = 0.0 ! ! A5 A(3,1,6) 120.5012 -DE/DX = 0.0 ! ! A6 A(3,1,16) 106.9312 -DE/DX = 0.0 ! ! A7 A(6,1,13) 106.9336 -DE/DX = 0.0 ! ! A8 A(13,1,16) 54.8017 -DE/DX = 0.0 ! ! A9 A(1,3,4) 119.0084 -DE/DX = 0.0 ! ! A10 A(1,3,5) 118.8779 -DE/DX = 0.0 ! ! A11 A(1,3,11) 101.8521 -DE/DX = 0.0 ! ! A12 A(4,3,5) 113.8157 -DE/DX = 0.0 ! ! A13 A(4,3,11) 100.5842 -DE/DX = 0.0 ! ! A14 A(4,3,13) 85.5572 -DE/DX = 0.0 ! ! A15 A(5,3,13) 122.647 -DE/DX = 0.0 ! ! A16 A(3,5,9) 73.4621 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.0076 -DE/DX = 0.0 ! ! A18 A(1,6,8) 118.8744 -DE/DX = 0.0 ! ! A19 A(1,6,14) 101.8544 -DE/DX = 0.0 ! ! A20 A(7,6,8) 113.8183 -DE/DX = 0.0 ! ! A21 A(7,6,14) 100.57 -DE/DX = 0.0 ! ! A22 A(7,6,16) 85.54 -DE/DX = 0.0 ! ! A23 A(8,6,16) 122.6579 -DE/DX = 0.0 ! ! A24 A(6,8,9) 73.4455 -DE/DX = 0.0 ! ! A25 A(5,9,8) 54.8114 -DE/DX = 0.0 ! ! A26 A(5,9,10) 86.8052 -DE/DX = 0.0 ! ! A27 A(5,9,14) 106.945 -DE/DX = 0.0 ! ! A28 A(8,9,10) 86.8106 -DE/DX = 0.0 ! ! A29 A(8,9,11) 106.9403 -DE/DX = 0.0 ! ! A30 A(10,9,11) 118.1912 -DE/DX = 0.0 ! ! A31 A(10,9,14) 118.1921 -DE/DX = 0.0 ! ! A32 A(11,9,14) 120.4999 -DE/DX = 0.0 ! ! A33 A(3,11,9) 101.8482 -DE/DX = 0.0 ! ! A34 A(3,11,12) 100.574 -DE/DX = 0.0 ! ! A35 A(5,11,12) 85.5433 -DE/DX = 0.0 ! ! A36 A(5,11,13) 122.6736 -DE/DX = 0.0 ! ! A37 A(9,11,12) 119.0065 -DE/DX = 0.0 ! ! A38 A(9,11,13) 118.8754 -DE/DX = 0.0 ! ! A39 A(12,11,13) 113.8163 -DE/DX = 0.0 ! ! A40 A(1,13,11) 73.444 -DE/DX = 0.0 ! ! A41 A(6,14,9) 101.8489 -DE/DX = 0.0 ! ! A42 A(6,14,15) 100.5633 -DE/DX = 0.0 ! ! A43 A(8,14,15) 85.53 -DE/DX = 0.0 ! ! A44 A(8,14,16) 122.681 -DE/DX = 0.0 ! ! A45 A(9,14,15) 119.0047 -DE/DX = 0.0 ! ! A46 A(9,14,16) 118.8748 -DE/DX = 0.0 ! ! A47 A(15,14,16) 113.8177 -DE/DX = 0.0 ! ! A48 A(1,16,14) 73.4296 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0894 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5089 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2383 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.784 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.7965 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 68.4563 -DE/DX = 0.0 ! ! D7 D(16,1,3,4) 113.6874 -DE/DX = 0.0 ! ! D8 D(16,1,3,5) -99.8932 -DE/DX = 0.0 ! ! D9 D(16,1,3,11) 4.3596 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -18.0697 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -164.4867 -DE/DX = 0.0 ! ! D12 D(2,1,6,14) 91.2421 -DE/DX = 0.0 ! ! D13 D(3,1,6,7) -177.764 -DE/DX = 0.0 ! ! D14 D(3,1,6,8) 35.8189 -DE/DX = 0.0 ! ! D15 D(3,1,6,14) -68.4523 -DE/DX = 0.0 ! ! D16 D(13,1,6,7) -113.6624 -DE/DX = 0.0 ! ! D17 D(13,1,6,8) 99.9205 -DE/DX = 0.0 ! ! D18 D(13,1,6,14) -4.3507 -DE/DX = 0.0 ! ! D19 D(2,1,13,11) 177.3132 -DE/DX = 0.0 ! ! D20 D(6,1,13,11) -64.1511 -DE/DX = 0.0 ! ! D21 D(16,1,13,11) -94.3288 -DE/DX = 0.0 ! ! D22 D(2,1,16,14) -177.3159 -DE/DX = 0.0 ! ! D23 D(3,1,16,14) 64.1481 -DE/DX = 0.0 ! ! D24 D(13,1,16,14) 94.3373 -DE/DX = 0.0 ! ! D25 D(1,3,5,9) 79.437 -DE/DX = 0.0 ! ! D26 D(4,3,5,9) -132.4836 -DE/DX = 0.0 ! ! D27 D(13,3,5,9) -31.9842 -DE/DX = 0.0 ! ! D28 D(1,3,11,9) -54.9794 -DE/DX = 0.0 ! ! D29 D(1,3,11,12) -177.8802 -DE/DX = 0.0 ! ! D30 D(4,3,11,9) -177.8874 -DE/DX = 0.0 ! ! D31 D(4,3,11,12) 59.2118 -DE/DX = 0.0 ! ! D32 D(3,5,9,8) -94.3208 -DE/DX = 0.0 ! ! D33 D(3,5,9,10) 177.331 -DE/DX = 0.0 ! ! D34 D(3,5,9,14) -64.1381 -DE/DX = 0.0 ! ! D35 D(1,6,8,9) -79.4482 -DE/DX = 0.0 ! ! D36 D(7,6,8,9) 132.4756 -DE/DX = 0.0 ! ! D37 D(16,6,8,9) 31.9909 -DE/DX = 0.0 ! ! D38 D(1,6,14,9) 54.9715 -DE/DX = 0.0 ! ! D39 D(1,6,14,15) 177.8667 -DE/DX = 0.0 ! ! D40 D(7,6,14,9) 177.8742 -DE/DX = 0.0 ! ! D41 D(7,6,14,15) -59.2306 -DE/DX = 0.0 ! ! D42 D(6,8,9,5) 94.3317 -DE/DX = 0.0 ! ! D43 D(6,8,9,10) -177.3305 -DE/DX = 0.0 ! ! D44 D(6,8,9,11) 64.1383 -DE/DX = 0.0 ! ! D45 D(8,9,11,3) 4.3626 -DE/DX = 0.0 ! ! D46 D(8,9,11,12) 113.6746 -DE/DX = 0.0 ! ! D47 D(8,9,11,13) -99.9126 -DE/DX = 0.0 ! ! D48 D(10,9,11,3) -91.2195 -DE/DX = 0.0 ! ! D49 D(10,9,11,12) 18.0925 -DE/DX = 0.0 ! ! D50 D(10,9,11,13) 164.5053 -DE/DX = 0.0 ! ! D51 D(14,9,11,3) 68.4688 -DE/DX = 0.0 ! ! D52 D(14,9,11,12) 177.7807 -DE/DX = 0.0 ! ! D53 D(14,9,11,13) -35.8065 -DE/DX = 0.0 ! ! D54 D(5,9,14,6) -4.3544 -DE/DX = 0.0 ! ! D55 D(5,9,14,15) -113.6532 -DE/DX = 0.0 ! ! D56 D(5,9,14,16) 99.9355 -DE/DX = 0.0 ! ! D57 D(10,9,14,6) 91.2242 -DE/DX = 0.0 ! ! D58 D(10,9,14,15) -18.0745 -DE/DX = 0.0 ! ! D59 D(10,9,14,16) -164.4858 -DE/DX = 0.0 ! ! D60 D(11,9,14,6) -68.4639 -DE/DX = 0.0 ! ! D61 D(11,9,14,15) -177.7626 -DE/DX = 0.0 ! ! D62 D(11,9,14,16) 35.8261 -DE/DX = 0.0 ! ! D63 D(5,11,13,1) -31.9846 -DE/DX = 0.0 ! ! D64 D(9,11,13,1) 79.4466 -DE/DX = 0.0 ! ! D65 D(12,11,13,1) -132.4811 -DE/DX = 0.0 ! ! D66 D(8,14,16,1) 31.9913 -DE/DX = 0.0 ! ! D67 D(9,14,16,1) -79.4546 -DE/DX = 0.0 ! ! D68 D(15,14,16,1) 132.4755 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695798 2.162563 -1.553176 2 1 0 -0.910511 1.223843 -1.073429 3 6 0 0.602345 2.652787 -1.484817 4 1 0 1.401739 1.979168 -1.229918 5 1 0 0.895453 3.440224 -2.154147 6 6 0 -1.757104 3.013811 -1.834410 7 1 0 -2.756594 2.615506 -1.845721 8 1 0 -1.604543 3.822524 -2.524857 9 6 0 -0.532108 4.641283 -0.097910 10 1 0 -0.317299 5.579831 -0.577946 11 6 0 0.529142 3.789979 0.183496 12 1 0 1.528643 4.188271 0.194976 13 1 0 0.376478 2.981309 0.873949 14 6 0 -1.830241 4.151153 -0.166143 15 1 0 -2.629495 4.824750 -0.421518 16 1 0 -2.123486 3.364208 0.503710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389305 2.121286 0.000000 4 H 2.130209 2.437520 1.075996 0.000000 5 H 2.127362 3.056437 1.074231 1.801447 0.000000 6 C 1.389275 2.121273 2.412375 3.378488 2.705572 7 H 2.130169 2.437455 3.378478 4.251573 3.756692 8 H 2.127311 3.056382 2.705610 3.756669 2.556083 9 C 2.879001 3.574034 2.676679 3.479664 2.776434 10 H 3.573802 4.424030 3.199335 4.042887 2.921146 11 C 2.676751 3.199612 2.020355 2.457275 2.391880 12 H 3.479607 4.043038 2.457121 2.631836 2.545365 13 H 2.776879 2.921867 2.392220 2.545918 3.106333 14 C 2.676810 3.199721 3.146661 4.036685 3.447751 15 H 3.479522 4.043071 4.036436 5.000169 4.164634 16 H 2.777233 2.922300 3.448262 4.165454 4.022932 6 7 8 9 10 6 C 0.000000 7 H 1.075990 0.000000 8 H 1.074248 1.801482 0.000000 9 C 2.676698 3.479505 2.776789 0.000000 10 H 3.199406 4.042850 2.921573 1.075849 0.000000 11 C 3.146634 4.036480 3.448022 1.389302 2.121280 12 H 4.036570 5.000129 4.165107 2.130187 2.437489 13 H 3.447961 4.164920 4.022930 2.127334 3.056410 14 C 2.020399 2.457097 2.392168 1.389255 2.121249 15 H 2.456996 2.631590 2.545391 2.130121 2.437390 16 H 2.392451 2.545822 3.106698 2.127287 3.056351 11 12 13 14 15 11 C 0.000000 12 H 1.075997 0.000000 13 H 1.074234 1.801456 0.000000 14 C 2.412340 3.378444 2.705538 0.000000 15 H 3.378429 4.251503 3.756645 1.075991 0.000000 16 H 2.705597 3.756653 2.556073 1.074234 1.801465 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 1.412512 -0.000231 0.277629 2 1 0 1.804537 -0.000258 1.279512 3 6 0 0.977186 1.206026 -0.256789 4 1 0 1.301308 2.125594 0.198302 5 1 0 0.822582 1.277857 -1.317407 6 6 0 0.976807 -1.206348 -0.256719 7 1 0 1.300377 -2.125979 0.198624 8 1 0 0.822545 -1.278227 -1.317401 9 6 0 -1.412425 0.000236 -0.277688 10 1 0 -1.804132 0.000341 -1.279695 11 6 0 -0.976791 1.206332 0.256834 12 1 0 -1.300462 2.125999 -0.198379 13 1 0 -0.822563 1.278103 1.317513 14 6 0 -0.977254 -1.206007 0.256759 15 1 0 -1.301046 -2.125504 -0.198697 16 1 0 -0.823361 -1.277969 1.317475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906577 4.0338791 2.4717065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50793 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47901 -0.33712 -0.28104 Alpha virt. eigenvalues -- 0.14413 0.20679 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34111 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53027 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57355 0.88001 0.88843 0.89370 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98264 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12133 1.14696 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29576 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61265 1.62737 1.67684 Alpha virt. eigenvalues -- 1.77721 1.95845 2.00060 2.28240 2.30813 Alpha virt. eigenvalues -- 2.75414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303731 0.407689 0.438444 -0.044474 -0.049720 0.438458 2 H 0.407689 0.468718 -0.042374 -0.002377 0.002274 -0.042372 3 C 0.438444 -0.042374 5.373162 0.387643 0.397083 -0.112841 4 H -0.044474 -0.002377 0.387643 0.471750 -0.024079 0.003385 5 H -0.049720 0.002274 0.397083 -0.024079 0.474400 0.000558 6 C 0.438458 -0.042372 -0.112841 0.003385 0.000558 5.373148 7 H -0.044481 -0.002378 0.003385 -0.000062 -0.000042 0.387640 8 H -0.049728 0.002274 0.000554 -0.000042 0.001854 0.397089 9 C -0.052667 0.000010 -0.055831 0.001083 -0.006395 -0.055826 10 H 0.000010 0.000004 0.000216 -0.000016 0.000399 0.000218 11 C -0.055813 0.000215 0.093332 -0.010542 -0.021030 -0.018448 12 H 0.001083 -0.000016 -0.010554 -0.000292 -0.000564 0.000187 13 H -0.006387 0.000398 -0.021006 -0.000563 0.000960 0.000461 14 C -0.055800 0.000218 -0.018446 0.000187 0.000461 0.093291 15 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010555 16 H -0.006383 0.000397 0.000460 -0.000011 -0.000005 -0.020989 7 8 9 10 11 12 1 C -0.044481 -0.049728 -0.052667 0.000010 -0.055813 0.001083 2 H -0.002378 0.002274 0.000010 0.000004 0.000215 -0.000016 3 C 0.003385 0.000554 -0.055831 0.000216 0.093332 -0.010554 4 H -0.000062 -0.000042 0.001083 -0.000016 -0.010542 -0.000292 5 H -0.000042 0.001854 -0.006395 0.000399 -0.021030 -0.000564 6 C 0.387640 0.397089 -0.055826 0.000218 -0.018448 0.000187 7 H 0.471755 -0.024078 0.001084 -0.000016 0.000187 0.000000 8 H -0.024078 0.474395 -0.006391 0.000398 0.000460 -0.000011 9 C 0.001084 -0.006391 5.303793 0.407692 0.438447 -0.044479 10 H -0.000016 0.000398 0.407692 0.468731 -0.042377 -0.002378 11 C 0.000187 0.000460 0.438447 -0.042377 5.373187 0.387639 12 H 0.000000 -0.000011 -0.044479 -0.002378 0.387639 0.471767 13 H -0.000011 -0.000005 -0.049721 0.002274 0.397078 -0.024078 14 C -0.010546 -0.021010 0.438457 -0.042378 -0.112862 0.003386 15 H -0.000293 -0.000563 -0.044488 -0.002379 0.003386 -0.000062 16 H -0.000563 0.000958 -0.049725 0.002274 0.000552 -0.000042 13 14 15 16 1 C -0.006387 -0.055800 0.001084 -0.006383 2 H 0.000398 0.000218 -0.000016 0.000397 3 C -0.021006 -0.018446 0.000187 0.000460 4 H -0.000563 0.000187 0.000000 -0.000011 5 H 0.000960 0.000461 -0.000011 -0.000005 6 C 0.000461 0.093291 -0.010555 -0.020989 7 H -0.000011 -0.010546 -0.000293 -0.000563 8 H -0.000005 -0.021010 -0.000563 0.000958 9 C -0.049721 0.438457 -0.044488 -0.049725 10 H 0.002274 -0.042378 -0.002379 0.002274 11 C 0.397078 -0.112862 0.003386 0.000552 12 H -0.024078 0.003386 -0.000062 -0.000042 13 H 0.474388 0.000555 -0.000042 0.001855 14 C 0.000555 5.373159 0.387639 0.397085 15 H -0.000042 0.387639 0.471773 -0.024078 16 H 0.001855 0.397085 -0.024078 0.474376 Mulliken atomic charges: 1 1 C -0.225045 2 H 0.207338 3 C -0.433414 4 H 0.218410 5 H 0.223857 6 C -0.433404 7 H 0.218418 8 H 0.223846 9 C -0.225042 10 H 0.207329 11 C -0.433410 12 H 0.218412 13 H 0.223844 14 C -0.433396 15 H 0.218418 16 H 0.223840 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017707 3 C 0.008853 6 C 0.008860 9 C -0.017713 11 C 0.008846 14 C 0.008861 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8789 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3749 YY= -35.6418 ZZ= -36.8767 XY= 0.0016 XZ= 2.0258 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4104 YY= 3.3226 ZZ= 2.0878 XY= 0.0016 XZ= 2.0258 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0027 YYY= 0.0002 ZZZ= 0.0004 XYY= 0.0004 XXY= 0.0012 XXZ= 0.0032 XZZ= -0.0021 YZZ= -0.0013 YYZ= -0.0003 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6275 YYYY= -308.2220 ZZZZ= -86.4969 XXXY= 0.0113 XXXZ= 13.2387 YYYX= 0.0037 YYYZ= -0.0027 ZZZX= 2.6554 ZZZY= -0.0006 XXYY= -111.4785 XXZZ= -73.4612 YYZZ= -68.8258 XXYZ= -0.0008 YYXZ= 4.0251 ZZXY= 0.0003 N-N= 2.317606474084D+02 E-N=-1.001862059154D+03 KE= 2.312266748865D+02 1\1\GINC-CX1-7-36-1\FTS\RHF\3-21G\C6H10\SCAN-USER-1\08-Feb-2012\0\\# o pt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity\\chair_ts_opt\\ 0,1\C,-0.6957983651,2.1625628336,-1.5531762228\H,-0.910510727,1.223842 826,-1.0734286055\C,0.6023450099,2.65278748,-1.4848171389\H,1.40173871 13,1.9791676428,-1.2299177856\H,0.8954534001,3.4402242928,-2.154147469 \C,-1.7571039733,3.0138106748,-1.8344100143\H,-2.7565937906,2.61550608 6,-1.8457213503\H,-1.6045432567,3.8225242958,-2.5248571347\C,-0.532108 1071,4.6412829046,-0.0979096984\H,-0.3172987991,5.5798313061,-0.577946 435\C,0.5291424905,3.7899790825,0.1834964793\H,1.5286429008,4.18827056 69,0.1949761436\H,0.3764781939,2.9813090802,0.8739486239\C,-1.83024057 39,4.1511534406,-0.166143\H,-2.6294947753,4.8247499059,-0.4215184378\H ,-2.1234856986,3.3642078015,0.5037101956\\Version=EM64L-G09RevB.01\Sta te=1-A\HF=-231.6193225\RMSD=2.550e-09\RMSF=1.024e-05\Dipole=-0.0000466 ,0.0000208,0.0000269\Quadrupole=2.4395604,-0.1167435,-2.3228169,0.0453 137,0.2543872,-2.9778669\PG=C01 [X(C6H10)]\\@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 1 minutes 13.3 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 8 17:10:12 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------ chair_ts_opt ------------ Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-0.6957983651,2.1625628336,-1.5531762228 H,0,-0.910510727,1.223842826,-1.0734286055 C,0,0.6023450099,2.65278748,-1.4848171389 H,0,1.4017387113,1.9791676428,-1.2299177856 H,0,0.8954534001,3.4402242928,-2.154147469 C,0,-1.7571039733,3.0138106748,-1.8344100143 H,0,-2.7565937906,2.615506086,-1.8457213503 H,0,-1.6045432567,3.8225242958,-2.5248571347 C,0,-0.5321081071,4.6412829046,-0.0979096984 H,0,-0.3172987991,5.5798313061,-0.577946435 C,0,0.5291424905,3.7899790825,0.1834964793 H,0,1.5286429008,4.1882705669,0.1949761436 H,0,0.3764781939,2.9813090802,0.8739486239 C,0,-1.8302405739,4.1511534406,-0.166143 H,0,-2.6294947753,4.8247499059,-0.4215184378 H,0,-2.1234856986,3.3642078015,0.5037101956 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.7769 calculate D2E/DX2 analytically ! ! R5 R(1,16) 2.7772 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(3,11) 2.0204 calculate D2E/DX2 analytically ! ! R9 R(3,13) 2.3922 calculate D2E/DX2 analytically ! ! R10 R(5,9) 2.7764 calculate D2E/DX2 analytically ! ! R11 R(5,11) 2.3919 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(6,14) 2.0204 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.3925 calculate D2E/DX2 analytically ! ! R16 R(8,9) 2.7768 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.3922 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1914 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1926 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 86.8224 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 86.8282 calculate D2E/DX2 analytically ! ! A5 A(3,1,6) 120.5012 calculate D2E/DX2 analytically ! ! A6 A(3,1,16) 106.9312 calculate D2E/DX2 analytically ! ! A7 A(6,1,13) 106.9336 calculate D2E/DX2 analytically ! ! A8 A(13,1,16) 54.8017 calculate D2E/DX2 analytically ! ! A9 A(1,3,4) 119.0084 calculate D2E/DX2 analytically ! ! A10 A(1,3,5) 118.8779 calculate D2E/DX2 analytically ! ! A11 A(1,3,11) 101.8521 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 113.8157 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 100.5842 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 85.5572 calculate D2E/DX2 analytically ! ! A15 A(5,3,13) 122.647 calculate D2E/DX2 analytically ! ! A16 A(3,5,9) 73.4621 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.0076 calculate D2E/DX2 analytically ! ! A18 A(1,6,8) 118.8744 calculate D2E/DX2 analytically ! ! A19 A(1,6,14) 101.8544 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 113.8183 calculate D2E/DX2 analytically ! ! A21 A(7,6,14) 100.57 calculate D2E/DX2 analytically ! ! A22 A(7,6,16) 85.54 calculate D2E/DX2 analytically ! ! A23 A(8,6,16) 122.6579 calculate D2E/DX2 analytically ! ! A24 A(6,8,9) 73.4455 calculate D2E/DX2 analytically ! ! A25 A(5,9,8) 54.8114 calculate D2E/DX2 analytically ! ! A26 A(5,9,10) 86.8052 calculate D2E/DX2 analytically ! ! A27 A(5,9,14) 106.945 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 86.8106 calculate D2E/DX2 analytically ! ! A29 A(8,9,11) 106.9403 calculate D2E/DX2 analytically ! ! A30 A(10,9,11) 118.1912 calculate D2E/DX2 analytically ! ! A31 A(10,9,14) 118.1921 calculate D2E/DX2 analytically ! ! A32 A(11,9,14) 120.4999 calculate D2E/DX2 analytically ! ! A33 A(3,11,9) 101.8482 calculate D2E/DX2 analytically ! ! A34 A(3,11,12) 100.574 calculate D2E/DX2 analytically ! ! A35 A(5,11,12) 85.5433 calculate D2E/DX2 analytically ! ! A36 A(5,11,13) 122.6736 calculate D2E/DX2 analytically ! ! A37 A(9,11,12) 119.0065 calculate D2E/DX2 analytically ! ! A38 A(9,11,13) 118.8754 calculate D2E/DX2 analytically ! ! A39 A(12,11,13) 113.8163 calculate D2E/DX2 analytically ! ! A40 A(1,13,11) 73.444 calculate D2E/DX2 analytically ! ! A41 A(6,14,9) 101.8489 calculate D2E/DX2 analytically ! ! A42 A(6,14,15) 100.5633 calculate D2E/DX2 analytically ! ! A43 A(8,14,15) 85.53 calculate D2E/DX2 analytically ! ! A44 A(8,14,16) 122.681 calculate D2E/DX2 analytically ! ! A45 A(9,14,15) 119.0047 calculate D2E/DX2 analytically ! ! A46 A(9,14,16) 118.8748 calculate D2E/DX2 analytically ! ! A47 A(15,14,16) 113.8177 calculate D2E/DX2 analytically ! ! A48 A(1,16,14) 73.4296 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0894 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5089 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.2383 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.784 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.7965 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 68.4563 calculate D2E/DX2 analytically ! ! D7 D(16,1,3,4) 113.6874 calculate D2E/DX2 analytically ! ! D8 D(16,1,3,5) -99.8932 calculate D2E/DX2 analytically ! ! D9 D(16,1,3,11) 4.3596 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -18.0697 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -164.4867 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,14) 91.2421 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,7) -177.764 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,8) 35.8189 calculate D2E/DX2 analytically ! ! D15 D(3,1,6,14) -68.4523 calculate D2E/DX2 analytically ! ! D16 D(13,1,6,7) -113.6624 calculate D2E/DX2 analytically ! ! D17 D(13,1,6,8) 99.9205 calculate D2E/DX2 analytically ! ! D18 D(13,1,6,14) -4.3507 calculate D2E/DX2 analytically ! ! D19 D(2,1,13,11) 177.3132 calculate D2E/DX2 analytically ! ! D20 D(6,1,13,11) -64.1511 calculate D2E/DX2 analytically ! ! D21 D(16,1,13,11) -94.3288 calculate D2E/DX2 analytically ! ! D22 D(2,1,16,14) -177.3159 calculate D2E/DX2 analytically ! ! D23 D(3,1,16,14) 64.1481 calculate D2E/DX2 analytically ! ! D24 D(13,1,16,14) 94.3373 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,9) 79.437 calculate D2E/DX2 analytically ! ! D26 D(4,3,5,9) -132.4836 calculate D2E/DX2 analytically ! ! D27 D(13,3,5,9) -31.9842 calculate D2E/DX2 analytically ! ! D28 D(1,3,11,9) -54.9794 calculate D2E/DX2 analytically ! ! D29 D(1,3,11,12) -177.8802 calculate D2E/DX2 analytically ! ! D30 D(4,3,11,9) -177.8874 calculate D2E/DX2 analytically ! ! D31 D(4,3,11,12) 59.2118 calculate D2E/DX2 analytically ! ! D32 D(3,5,9,8) -94.3208 calculate D2E/DX2 analytically ! ! D33 D(3,5,9,10) 177.331 calculate D2E/DX2 analytically ! ! D34 D(3,5,9,14) -64.1381 calculate D2E/DX2 analytically ! ! D35 D(1,6,8,9) -79.4482 calculate D2E/DX2 analytically ! ! D36 D(7,6,8,9) 132.4756 calculate D2E/DX2 analytically ! ! D37 D(16,6,8,9) 31.9909 calculate D2E/DX2 analytically ! ! D38 D(1,6,14,9) 54.9715 calculate D2E/DX2 analytically ! ! D39 D(1,6,14,15) 177.8667 calculate D2E/DX2 analytically ! ! D40 D(7,6,14,9) 177.8742 calculate D2E/DX2 analytically ! ! D41 D(7,6,14,15) -59.2306 calculate D2E/DX2 analytically ! ! D42 D(6,8,9,5) 94.3317 calculate D2E/DX2 analytically ! ! D43 D(6,8,9,10) -177.3305 calculate D2E/DX2 analytically ! ! D44 D(6,8,9,11) 64.1383 calculate D2E/DX2 analytically ! ! D45 D(8,9,11,3) 4.3626 calculate D2E/DX2 analytically ! ! D46 D(8,9,11,12) 113.6746 calculate D2E/DX2 analytically ! ! D47 D(8,9,11,13) -99.9126 calculate D2E/DX2 analytically ! ! D48 D(10,9,11,3) -91.2195 calculate D2E/DX2 analytically ! ! D49 D(10,9,11,12) 18.0925 calculate D2E/DX2 analytically ! ! D50 D(10,9,11,13) 164.5053 calculate D2E/DX2 analytically ! ! D51 D(14,9,11,3) 68.4688 calculate D2E/DX2 analytically ! ! D52 D(14,9,11,12) 177.7807 calculate D2E/DX2 analytically ! ! D53 D(14,9,11,13) -35.8065 calculate D2E/DX2 analytically ! ! D54 D(5,9,14,6) -4.3544 calculate D2E/DX2 analytically ! ! D55 D(5,9,14,15) -113.6532 calculate D2E/DX2 analytically ! ! D56 D(5,9,14,16) 99.9355 calculate D2E/DX2 analytically ! ! D57 D(10,9,14,6) 91.2242 calculate D2E/DX2 analytically ! ! D58 D(10,9,14,15) -18.0745 calculate D2E/DX2 analytically ! ! D59 D(10,9,14,16) -164.4858 calculate D2E/DX2 analytically ! ! D60 D(11,9,14,6) -68.4639 calculate D2E/DX2 analytically ! ! D61 D(11,9,14,15) -177.7626 calculate D2E/DX2 analytically ! ! D62 D(11,9,14,16) 35.8261 calculate D2E/DX2 analytically ! ! D63 D(5,11,13,1) -31.9846 calculate D2E/DX2 analytically ! ! D64 D(9,11,13,1) 79.4466 calculate D2E/DX2 analytically ! ! D65 D(12,11,13,1) -132.4811 calculate D2E/DX2 analytically ! ! D66 D(8,14,16,1) 31.9913 calculate D2E/DX2 analytically ! ! D67 D(9,14,16,1) -79.4546 calculate D2E/DX2 analytically ! ! D68 D(15,14,16,1) 132.4755 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695798 2.162563 -1.553176 2 1 0 -0.910511 1.223843 -1.073429 3 6 0 0.602345 2.652787 -1.484817 4 1 0 1.401739 1.979168 -1.229918 5 1 0 0.895453 3.440224 -2.154147 6 6 0 -1.757104 3.013811 -1.834410 7 1 0 -2.756594 2.615506 -1.845721 8 1 0 -1.604543 3.822524 -2.524857 9 6 0 -0.532108 4.641283 -0.097910 10 1 0 -0.317299 5.579831 -0.577946 11 6 0 0.529142 3.789979 0.183496 12 1 0 1.528643 4.188271 0.194976 13 1 0 0.376478 2.981309 0.873949 14 6 0 -1.830241 4.151153 -0.166143 15 1 0 -2.629495 4.824750 -0.421518 16 1 0 -2.123486 3.364208 0.503710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389305 2.121286 0.000000 4 H 2.130209 2.437520 1.075996 0.000000 5 H 2.127362 3.056437 1.074231 1.801447 0.000000 6 C 1.389275 2.121273 2.412375 3.378488 2.705572 7 H 2.130169 2.437455 3.378478 4.251573 3.756692 8 H 2.127311 3.056382 2.705610 3.756669 2.556083 9 C 2.879001 3.574034 2.676679 3.479664 2.776434 10 H 3.573802 4.424030 3.199335 4.042887 2.921146 11 C 2.676751 3.199612 2.020355 2.457275 2.391880 12 H 3.479607 4.043038 2.457121 2.631836 2.545365 13 H 2.776879 2.921867 2.392220 2.545918 3.106333 14 C 2.676810 3.199721 3.146661 4.036685 3.447751 15 H 3.479522 4.043071 4.036436 5.000169 4.164634 16 H 2.777233 2.922300 3.448262 4.165454 4.022932 6 7 8 9 10 6 C 0.000000 7 H 1.075990 0.000000 8 H 1.074248 1.801482 0.000000 9 C 2.676698 3.479505 2.776789 0.000000 10 H 3.199406 4.042850 2.921573 1.075849 0.000000 11 C 3.146634 4.036480 3.448022 1.389302 2.121280 12 H 4.036570 5.000129 4.165107 2.130187 2.437489 13 H 3.447961 4.164920 4.022930 2.127334 3.056410 14 C 2.020399 2.457097 2.392168 1.389255 2.121249 15 H 2.456996 2.631590 2.545391 2.130121 2.437390 16 H 2.392451 2.545822 3.106698 2.127287 3.056351 11 12 13 14 15 11 C 0.000000 12 H 1.075997 0.000000 13 H 1.074234 1.801456 0.000000 14 C 2.412340 3.378444 2.705538 0.000000 15 H 3.378429 4.251503 3.756645 1.075991 0.000000 16 H 2.705597 3.756653 2.556073 1.074234 1.801465 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 1.412512 -0.000231 0.277629 2 1 0 1.804537 -0.000258 1.279512 3 6 0 0.977186 1.206026 -0.256789 4 1 0 1.301308 2.125594 0.198302 5 1 0 0.822582 1.277857 -1.317407 6 6 0 0.976807 -1.206348 -0.256719 7 1 0 1.300377 -2.125979 0.198624 8 1 0 0.822545 -1.278227 -1.317401 9 6 0 -1.412425 0.000236 -0.277688 10 1 0 -1.804132 0.000341 -1.279695 11 6 0 -0.976791 1.206332 0.256834 12 1 0 -1.300462 2.125999 -0.198379 13 1 0 -0.822563 1.278103 1.317513 14 6 0 -0.977254 -1.206007 0.256759 15 1 0 -1.301046 -2.125504 -0.198697 16 1 0 -0.823361 -1.277969 1.317475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906577 4.0338791 2.4717065 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7606474084 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322453 A.U. after 1 cycles Convg = 0.1365D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.11D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.03D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.76D-12 6.79D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 9.51D-14 1.12D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.88D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. Inverted reduced A of dimension 303 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50793 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47901 -0.33712 -0.28104 Alpha virt. eigenvalues -- 0.14413 0.20679 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34111 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53027 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57355 0.88001 0.88843 0.89370 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98264 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12133 1.14696 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29576 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61265 1.62737 1.67684 Alpha virt. eigenvalues -- 1.77721 1.95845 2.00060 2.28240 2.30813 Alpha virt. eigenvalues -- 2.75414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303730 0.407689 0.438444 -0.044474 -0.049720 0.438458 2 H 0.407689 0.468718 -0.042374 -0.002377 0.002274 -0.042372 3 C 0.438444 -0.042374 5.373162 0.387643 0.397083 -0.112841 4 H -0.044474 -0.002377 0.387643 0.471750 -0.024079 0.003385 5 H -0.049720 0.002274 0.397083 -0.024079 0.474400 0.000558 6 C 0.438458 -0.042372 -0.112841 0.003385 0.000558 5.373148 7 H -0.044481 -0.002378 0.003385 -0.000062 -0.000042 0.387640 8 H -0.049728 0.002274 0.000554 -0.000042 0.001854 0.397089 9 C -0.052667 0.000010 -0.055831 0.001083 -0.006395 -0.055826 10 H 0.000010 0.000004 0.000216 -0.000016 0.000399 0.000218 11 C -0.055813 0.000215 0.093332 -0.010542 -0.021030 -0.018448 12 H 0.001083 -0.000016 -0.010554 -0.000292 -0.000564 0.000187 13 H -0.006387 0.000398 -0.021006 -0.000563 0.000960 0.000461 14 C -0.055800 0.000218 -0.018446 0.000187 0.000461 0.093291 15 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010555 16 H -0.006383 0.000397 0.000460 -0.000011 -0.000005 -0.020989 7 8 9 10 11 12 1 C -0.044481 -0.049728 -0.052667 0.000010 -0.055813 0.001083 2 H -0.002378 0.002274 0.000010 0.000004 0.000215 -0.000016 3 C 0.003385 0.000554 -0.055831 0.000216 0.093332 -0.010554 4 H -0.000062 -0.000042 0.001083 -0.000016 -0.010542 -0.000292 5 H -0.000042 0.001854 -0.006395 0.000399 -0.021030 -0.000564 6 C 0.387640 0.397089 -0.055826 0.000218 -0.018448 0.000187 7 H 0.471755 -0.024078 0.001084 -0.000016 0.000187 0.000000 8 H -0.024078 0.474395 -0.006391 0.000398 0.000460 -0.000011 9 C 0.001084 -0.006391 5.303793 0.407692 0.438447 -0.044479 10 H -0.000016 0.000398 0.407692 0.468731 -0.042377 -0.002378 11 C 0.000187 0.000460 0.438447 -0.042377 5.373187 0.387639 12 H 0.000000 -0.000011 -0.044479 -0.002378 0.387639 0.471767 13 H -0.000011 -0.000005 -0.049721 0.002274 0.397078 -0.024078 14 C -0.010546 -0.021010 0.438457 -0.042378 -0.112862 0.003386 15 H -0.000293 -0.000563 -0.044488 -0.002379 0.003386 -0.000062 16 H -0.000563 0.000958 -0.049725 0.002274 0.000552 -0.000042 13 14 15 16 1 C -0.006387 -0.055800 0.001084 -0.006383 2 H 0.000398 0.000218 -0.000016 0.000397 3 C -0.021006 -0.018446 0.000187 0.000460 4 H -0.000563 0.000187 0.000000 -0.000011 5 H 0.000960 0.000461 -0.000011 -0.000005 6 C 0.000461 0.093291 -0.010555 -0.020989 7 H -0.000011 -0.010546 -0.000293 -0.000563 8 H -0.000005 -0.021010 -0.000563 0.000958 9 C -0.049721 0.438457 -0.044488 -0.049725 10 H 0.002274 -0.042378 -0.002379 0.002274 11 C 0.397078 -0.112862 0.003386 0.000552 12 H -0.024078 0.003386 -0.000062 -0.000042 13 H 0.474388 0.000555 -0.000042 0.001855 14 C 0.000555 5.373159 0.387639 0.397085 15 H -0.000042 0.387639 0.471773 -0.024078 16 H 0.001855 0.397085 -0.024078 0.474376 Mulliken atomic charges: 1 1 C -0.225045 2 H 0.207338 3 C -0.433414 4 H 0.218410 5 H 0.223857 6 C -0.433404 7 H 0.218418 8 H 0.223846 9 C -0.225042 10 H 0.207329 11 C -0.433410 12 H 0.218412 13 H 0.223844 14 C -0.433396 15 H 0.218418 16 H 0.223840 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017707 3 C 0.008853 6 C 0.008860 9 C -0.017713 11 C 0.008846 14 C 0.008861 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212461 2 H 0.027456 3 C 0.084194 4 H 0.018031 5 H -0.009725 6 C 0.084198 7 H 0.018039 8 H -0.009725 9 C -0.212506 10 H 0.027454 11 C 0.084208 12 H 0.018016 13 H -0.009723 14 C 0.084242 15 H 0.018021 16 H -0.009719 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185006 2 H 0.000000 3 C 0.092500 4 H 0.000000 5 H 0.000000 6 C 0.092512 7 H 0.000000 8 H 0.000000 9 C -0.185051 10 H 0.000000 11 C 0.092502 12 H 0.000000 13 H 0.000000 14 C 0.092544 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8789 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3749 YY= -35.6418 ZZ= -36.8767 XY= 0.0016 XZ= 2.0258 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4104 YY= 3.3226 ZZ= 2.0878 XY= 0.0016 XZ= 2.0258 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0027 YYY= 0.0002 ZZZ= 0.0004 XYY= 0.0004 XXY= 0.0012 XXZ= 0.0032 XZZ= -0.0021 YZZ= -0.0013 YYZ= -0.0003 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6275 YYYY= -308.2220 ZZZZ= -86.4969 XXXY= 0.0113 XXXZ= 13.2387 YYYX= 0.0037 YYYZ= -0.0027 ZZZX= 2.6554 ZZZY= -0.0006 XXYY= -111.4785 XXZZ= -73.4612 YYZZ= -68.8258 XXYZ= -0.0008 YYXZ= 4.0251 ZZXY= 0.0003 N-N= 2.317606474084D+02 E-N=-1.001862059174D+03 KE= 2.312266748991D+02 Exact polarizability: 64.162 0.002 70.939 5.805 -0.001 49.763 Approx polarizability: 63.870 0.001 69.189 7.401 -0.001 45.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9709 -1.1509 0.0007 0.0007 0.0007 1.4797 Low frequencies --- 2.9773 209.5648 396.0283 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9709 209.5648 396.0283 Red. masses -- 9.8850 2.2189 6.7653 Frc consts -- 3.8967 0.0574 0.6252 IR Inten -- 5.8641 1.5754 0.0000 Raman Activ -- 0.0000 0.0000 16.9046 Depolar (P) -- 0.5157 0.7440 0.3842 Depolar (U) -- 0.6805 0.8532 0.5551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 3 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 4 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 5 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 10 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.03 11 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 12 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 13 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 14 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 15 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 16 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.2182 422.0346 497.0731 Red. masses -- 4.3759 1.9981 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0007 6.3539 0.0000 Raman Activ -- 17.2147 0.0017 3.8801 Depolar (P) -- 0.7500 0.7465 0.5423 Depolar (U) -- 0.8571 0.8548 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.01 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 5 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 8 1 -0.26 0.23 0.05 0.18 0.24 -0.09 0.02 -0.36 0.08 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.01 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 13 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 14 6 -0.20 -0.17 0.04 0.04 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.26 -0.22 0.05 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.1075 574.8483 876.1839 Red. masses -- 1.5774 2.6373 1.6026 Frc consts -- 0.2592 0.5135 0.7249 IR Inten -- 1.2923 0.0000 171.4354 Raman Activ -- 0.0000 36.2181 0.0240 Depolar (P) -- 0.7196 0.7495 0.7229 Depolar (U) -- 0.8369 0.8568 0.8392 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.35 0.00 0.19 3 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.03 -0.01 4 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.38 0.03 0.12 5 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.15 0.03 -0.03 6 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.03 -0.01 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.38 -0.03 0.12 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.15 -0.04 -0.03 9 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.14 0.00 -0.01 10 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.31 0.00 0.17 11 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 12 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.34 -0.03 0.11 13 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.13 -0.03 -0.03 14 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.34 0.03 0.11 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.13 0.03 -0.03 10 11 12 A A A Frequencies -- 876.6429 905.2596 909.6542 Red. masses -- 1.3917 1.1816 1.1448 Frc consts -- 0.6302 0.5705 0.5581 IR Inten -- 0.4209 30.2141 0.0026 Raman Activ -- 9.7268 0.0001 0.7406 Depolar (P) -- 0.7222 0.7202 0.7500 Depolar (U) -- 0.8387 0.8373 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 2 1 0.40 0.00 -0.15 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 0.00 0.03 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 4 1 0.29 0.02 -0.15 -0.42 0.02 0.17 0.20 0.11 -0.25 5 1 -0.13 -0.06 0.04 -0.18 0.03 0.05 -0.29 -0.19 0.07 6 6 0.00 -0.03 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 7 1 0.29 -0.02 -0.15 0.42 0.02 -0.17 -0.20 0.11 0.25 8 1 -0.13 0.06 0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 9 6 0.12 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 10 1 -0.43 0.00 0.17 0.00 0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 12 1 -0.32 0.02 0.16 0.42 0.02 -0.16 0.21 -0.11 -0.26 13 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 14 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 15 1 -0.32 -0.02 0.16 -0.42 0.02 0.16 -0.21 -0.11 0.26 16 1 0.14 0.06 -0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1626 1087.1271 1097.1071 Red. masses -- 1.2973 1.9471 1.2733 Frc consts -- 0.7939 1.3558 0.9030 IR Inten -- 3.4761 0.0001 38.3793 Raman Activ -- 0.0000 36.4397 0.0000 Depolar (P) -- 0.4789 0.1282 0.0927 Depolar (U) -- 0.6477 0.2272 0.1697 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 3 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 4 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 5 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.24 0.08 -0.05 6 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 7 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 8 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.18 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 13 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 14 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4223 1135.3241 1137.3265 Red. masses -- 1.0524 1.7029 1.0261 Frc consts -- 0.7604 1.2932 0.7820 IR Inten -- 0.0000 4.2987 2.7777 Raman Activ -- 3.5601 0.0000 0.0000 Depolar (P) -- 0.7500 0.7122 0.2950 Depolar (U) -- 0.8571 0.8319 0.4556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 3 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 4 1 -0.26 0.16 -0.10 0.31 -0.27 0.09 -0.24 0.12 -0.06 5 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 6 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 7 1 0.26 0.16 0.10 0.31 0.26 0.09 0.24 0.12 0.06 8 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 12 1 -0.26 -0.16 -0.10 0.31 0.26 0.10 0.24 0.12 0.06 13 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 15 1 0.26 -0.16 0.10 0.31 -0.26 0.09 -0.24 0.12 -0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 19 20 21 A A A Frequencies -- 1164.9338 1221.9858 1247.3864 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9885 12.6186 7.7117 Depolar (P) -- 0.6647 0.0865 0.7500 Depolar (U) -- 0.7986 0.1592 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 5 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 6 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 7 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 8 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 13 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 15 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 16 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1739 1367.8062 1391.5144 Red. masses -- 1.3422 1.4595 1.8719 Frc consts -- 1.2698 1.6088 2.1355 IR Inten -- 6.2052 2.9404 0.0000 Raman Activ -- 0.0000 0.0000 23.8900 Depolar (P) -- 0.2395 0.2927 0.2108 Depolar (U) -- 0.3864 0.4529 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 0.40 -0.08 -0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 6 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 0.40 0.08 -0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 0.40 0.08 -0.06 -0.20 -0.19 -0.02 0.19 0.39 0.03 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.8407 1414.3833 1575.2039 Red. masses -- 1.3656 1.9618 1.4008 Frc consts -- 1.6038 2.3123 2.0478 IR Inten -- 0.0002 1.1710 4.9070 Raman Activ -- 26.1081 0.0044 0.0000 Depolar (P) -- 0.7500 0.7497 0.2984 Depolar (U) -- 0.8571 0.8569 0.4597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 4 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 -0.08 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 12 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 -0.08 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9538 1677.6962 1679.4508 Red. masses -- 1.2442 1.4320 1.2231 Frc consts -- 1.8906 2.3747 2.0325 IR Inten -- 0.0000 0.1988 11.5294 Raman Activ -- 18.3106 0.0003 0.0000 Depolar (P) -- 0.7500 0.7500 0.7462 Depolar (U) -- 0.8571 0.8571 0.8547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 4 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 5 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 6 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 7 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 8 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 12 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 13 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 15 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6974 1731.9430 3299.2037 Red. masses -- 1.2185 2.5158 1.0604 Frc consts -- 2.0279 4.4463 6.8007 IR Inten -- 0.0000 0.0000 18.9956 Raman Activ -- 18.7559 3.3249 0.0005 Depolar (P) -- 0.7470 0.7500 0.3766 Depolar (U) -- 0.8552 0.8571 0.5472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 3 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 4 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.11 0.32 0.17 5 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.25 6 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 0.03 0.01 7 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.11 -0.32 0.17 8 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.26 9 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 11 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 12 1 0.06 0.15 0.33 0.03 0.02 0.22 0.11 -0.32 0.17 13 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.25 14 6 -0.01 0.06 -0.03 0.02 -0.12 0.03 0.00 -0.03 0.01 15 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.11 0.32 0.17 16 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.04 0.01 -0.26 34 35 36 A A A Frequencies -- 3299.6958 3304.0028 3306.0626 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8396 6.8074 IR Inten -- 0.0002 0.0000 42.1692 Raman Activ -- 48.7276 148.9916 0.0004 Depolar (P) -- 0.7500 0.2691 0.7088 Depolar (U) -- 0.8571 0.4241 0.8296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 1 -0.11 -0.32 -0.17 -0.10 -0.29 -0.15 0.11 0.31 0.16 5 1 0.05 -0.01 0.32 0.04 -0.01 0.23 -0.06 0.02 -0.33 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 0.11 -0.32 0.17 -0.10 0.29 -0.15 -0.11 0.31 -0.16 8 1 -0.05 -0.01 -0.32 0.04 0.01 0.23 0.06 0.02 0.33 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 12 1 -0.11 0.32 -0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 13 1 0.05 0.01 0.32 -0.04 -0.01 -0.23 0.06 0.02 0.33 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.11 0.32 0.17 0.10 0.30 0.15 0.11 0.31 0.16 16 1 -0.05 0.01 -0.32 -0.04 0.01 -0.23 -0.06 0.02 -0.33 37 38 39 A A A Frequencies -- 3316.8988 3319.4822 3372.5041 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0350 7.4693 IR Inten -- 26.5731 0.0006 6.2324 Raman Activ -- 0.0058 320.1784 0.0014 Depolar (P) -- 0.1687 0.1413 0.5905 Depolar (U) -- 0.2886 0.2476 0.7425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 4 1 0.02 0.08 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 5 1 -0.04 0.01 -0.22 -0.04 0.01 -0.26 -0.06 0.03 -0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 8 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 0.06 0.03 0.36 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 13 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 0.06 0.03 0.36 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 16 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 -0.06 0.03 -0.36 40 41 42 A A A Frequencies -- 3378.1323 3378.4973 3383.0137 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4889 7.4995 IR Inten -- 0.0006 0.0002 43.2959 Raman Activ -- 124.6761 93.2913 0.0019 Depolar (P) -- 0.6441 0.7495 0.7269 Depolar (U) -- 0.7835 0.8568 0.8419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 4 1 0.09 0.27 0.13 0.10 0.29 0.14 -0.09 -0.27 -0.13 5 1 0.06 -0.03 0.33 0.06 -0.03 0.39 -0.06 0.03 -0.36 6 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 7 1 0.10 -0.30 0.14 -0.09 0.26 -0.13 -0.09 0.27 -0.13 8 1 0.06 0.03 0.37 -0.05 -0.02 -0.35 -0.06 -0.03 -0.36 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 -0.01 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 -0.10 0.30 -0.14 0.09 -0.26 0.12 -0.09 0.27 -0.13 13 1 -0.06 -0.03 -0.37 0.05 0.02 0.35 -0.06 -0.03 -0.36 14 6 0.01 0.02 0.04 0.01 0.02 0.05 0.01 0.02 0.04 15 1 -0.09 -0.27 -0.13 -0.10 -0.30 -0.14 -0.09 -0.27 -0.13 16 1 -0.05 0.03 -0.32 -0.06 0.03 -0.39 -0.06 0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 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 -- 393.13347 447.39596 730.16000 X 0.99990 0.00011 0.01382 Y -0.00011 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19360 0.11862 Rotational constants (GHZ): 4.59066 4.03388 2.47171 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.4 (Joules/Mol) 95.77208 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.52 569.80 603.16 607.21 715.18 (Kelvin) 759.83 827.08 1260.63 1261.29 1302.47 1308.79 1466.35 1564.13 1578.49 1593.33 1633.48 1636.36 1676.08 1758.16 1794.71 1823.18 1967.97 2002.08 2031.32 2034.98 2266.36 2310.61 2413.83 2416.35 2418.15 2491.88 4746.81 4747.52 4753.72 4756.68 4772.27 4775.99 4852.28 4860.37 4860.90 4867.40 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813520D-57 -57.089632 -131.453735 Total V=0 0.129333D+14 13.111710 30.190827 Vib (Bot) 0.216970D-69 -69.663601 -160.406368 Vib (Bot) 1 0.947921D+00 -0.023228 -0.053484 Vib (Bot) 2 0.451364D+00 -0.345473 -0.795481 Vib (Bot) 3 0.419100D+00 -0.377683 -0.869646 Vib (Bot) 4 0.415407D+00 -0.381526 -0.878497 Vib (Bot) 5 0.331500D+00 -0.479517 -1.104128 Vib (Bot) 6 0.303368D+00 -0.518031 -1.192810 Vib (Bot) 7 0.266449D+00 -0.574386 -1.322573 Vib (V=0) 0.344938D+01 0.537741 1.238194 Vib (V=0) 1 0.157171D+01 0.196371 0.452162 Vib (V=0) 2 0.117359D+01 0.069518 0.160071 Vib (V=0) 3 0.115241D+01 0.061609 0.141859 Vib (V=0) 4 0.115005D+01 0.060716 0.139804 Vib (V=0) 5 0.109991D+01 0.041357 0.095228 Vib (V=0) 6 0.108483D+01 0.035364 0.081428 Vib (V=0) 7 0.106656D+01 0.027987 0.064442 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128284D+06 5.108171 11.761999 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018832 0.000013315 -0.000004797 2 1 0.000001299 0.000002265 0.000000471 3 6 -0.000018487 0.000008471 0.000001948 4 1 -0.000004960 0.000003188 0.000012914 5 1 -0.000004812 -0.000013754 -0.000027440 6 6 0.000007706 -0.000005139 0.000001428 7 1 -0.000000861 -0.000003362 -0.000003121 8 1 -0.000000421 -0.000005123 0.000005398 9 6 0.000025483 -0.000017861 0.000016717 10 1 0.000001265 0.000000056 0.000000301 11 6 -0.000009906 0.000012050 0.000003455 12 1 -0.000001358 -0.000002119 -0.000006885 13 1 -0.000006188 0.000000124 0.000007809 14 6 -0.000005921 0.000023086 -0.000001344 15 1 -0.000003926 0.000002281 0.000004880 16 1 0.000002254 -0.000017480 -0.000011733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027440 RMS 0.000010238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021443 RMS 0.000004001 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 --- -0.04564 0.00353 0.00811 0.01086 0.01100 Eigenvalues --- 0.01153 0.01193 0.01277 0.01741 0.01803 Eigenvalues --- 0.01941 0.02353 0.02392 0.02735 0.03079 Eigenvalues --- 0.03446 0.03561 0.04543 0.04867 0.05110 Eigenvalues --- 0.05449 0.05547 0.07979 0.08326 0.08491 Eigenvalues --- 0.09235 0.10745 0.10775 0.25054 0.25503 Eigenvalues --- 0.27717 0.33121 0.36690 0.37573 0.38750 Eigenvalues --- 0.39245 0.39281 0.39311 0.39407 0.40041 Eigenvalues --- 0.42077 0.42200 Eigenvectors required to have negative eigenvalues: R8 R14 R15 R9 R17 1 -0.41268 0.41262 0.17415 -0.17409 0.17409 R11 A36 A15 A44 A23 1 -0.17402 0.12762 0.12762 -0.12756 -0.12756 Angle between quadratic step and forces= 59.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012507 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62541 -0.00002 0.00000 -0.00007 -0.00007 2.62534 R3 2.62535 -0.00001 0.00000 -0.00001 -0.00001 2.62534 R4 5.24754 0.00000 0.00000 -0.00001 -0.00001 5.24753 R5 5.24821 -0.00001 0.00000 -0.00068 -0.00068 5.24753 R6 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R7 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R8 3.81792 0.00000 0.00000 0.00015 0.00015 3.81806 R9 4.52064 0.00000 0.00000 0.00006 0.00006 4.52070 R10 5.24670 0.00000 0.00000 0.00083 0.00083 5.24753 R11 4.52000 0.00001 0.00000 0.00070 0.00070 4.52070 R12 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R13 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R14 3.81800 0.00001 0.00000 0.00006 0.00006 3.81806 R15 4.52108 0.00000 0.00000 -0.00038 -0.00038 4.52070 R16 5.24737 0.00000 0.00000 0.00016 0.00016 5.24753 R17 4.52054 0.00000 0.00000 0.00016 0.00016 4.52070 R18 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R19 2.62540 -0.00002 0.00000 -0.00006 -0.00006 2.62534 R20 2.62531 0.00001 0.00000 0.00002 0.00002 2.62534 R21 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R22 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R23 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R24 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 A1 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A2 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A3 1.51534 0.00000 0.00000 -0.00013 -0.00013 1.51520 A4 1.51544 0.00000 0.00000 -0.00024 -0.00024 1.51520 A5 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A6 1.86630 0.00000 0.00000 0.00010 0.00010 1.86640 A7 1.86634 0.00000 0.00000 0.00006 0.00006 1.86640 A8 0.95647 0.00000 0.00000 0.00004 0.00004 0.95651 A9 2.07709 0.00000 0.00000 -0.00001 -0.00001 2.07707 A10 2.07481 0.00000 0.00000 -0.00007 -0.00007 2.07474 A11 1.77765 0.00000 0.00000 -0.00003 -0.00003 1.77762 A12 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 A13 1.75552 0.00000 0.00000 -0.00024 -0.00024 1.75528 A14 1.49326 0.00000 0.00000 -0.00028 -0.00028 1.49297 A15 2.14059 0.00001 0.00000 0.00032 0.00032 2.14092 A16 1.28216 -0.00001 0.00000 -0.00030 -0.00030 1.28185 A17 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A18 2.07475 0.00000 0.00000 0.00000 -0.00001 2.07474 A19 1.77770 0.00000 0.00000 -0.00007 -0.00007 1.77762 A20 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A21 1.75528 0.00000 0.00000 0.00001 0.00001 1.75528 A22 1.49295 0.00000 0.00000 0.00002 0.00002 1.49297 A23 2.14078 0.00000 0.00000 0.00013 0.00013 2.14092 A24 1.28187 0.00000 0.00000 -0.00001 -0.00001 1.28185 A25 0.95664 -0.00001 0.00000 -0.00013 -0.00013 0.95651 A26 1.51504 0.00000 0.00000 0.00017 0.00017 1.51520 A27 1.86654 0.00000 0.00000 -0.00014 -0.00014 1.86640 A28 1.51513 0.00000 0.00000 0.00007 0.00007 1.51520 A29 1.86646 0.00000 0.00000 -0.00006 -0.00006 1.86640 A30 2.06282 0.00000 0.00000 0.00000 0.00000 2.06283 A31 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06283 A32 2.10312 0.00000 0.00000 0.00002 0.00002 2.10314 A33 1.77759 0.00000 0.00000 0.00004 0.00004 1.77762 A34 1.75535 0.00000 0.00000 -0.00006 -0.00006 1.75528 A35 1.49301 0.00000 0.00000 -0.00004 -0.00004 1.49297 A36 2.14106 0.00000 0.00000 -0.00014 -0.00014 2.14092 A37 2.07706 0.00000 0.00000 0.00002 0.00002 2.07707 A38 2.07477 0.00000 0.00000 -0.00002 -0.00002 2.07474 A39 1.98647 0.00000 0.00000 0.00004 0.00004 1.98651 A40 1.28184 0.00000 0.00000 0.00001 0.00001 1.28185 A41 1.77760 0.00000 0.00000 0.00002 0.00002 1.77762 A42 1.75516 0.00000 0.00000 0.00012 0.00012 1.75528 A43 1.49278 0.00000 0.00000 0.00019 0.00019 1.49297 A44 2.14119 -0.00001 0.00000 -0.00027 -0.00027 2.14092 A45 2.07702 0.00000 0.00000 0.00005 0.00005 2.07707 A46 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07474 A47 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A48 1.28159 0.00000 0.00000 0.00026 0.00026 1.28185 D1 0.31572 0.00000 0.00000 -0.00016 -0.00016 0.31556 D2 2.87122 -0.00001 0.00000 -0.00019 -0.00019 2.87103 D3 -1.59241 0.00000 0.00000 0.00016 0.00016 -1.59224 D4 3.10292 0.00000 0.00000 -0.00023 -0.00023 3.10268 D5 -0.62477 -0.00001 0.00000 -0.00026 -0.00026 -0.62503 D6 1.19479 0.00000 0.00000 0.00009 0.00009 1.19487 D7 1.98422 -0.00001 0.00000 -0.00038 -0.00038 1.98384 D8 -1.74346 -0.00001 0.00000 -0.00041 -0.00041 -1.74388 D9 0.07609 0.00000 0.00000 -0.00006 -0.00006 0.07603 D10 -0.31537 0.00000 0.00000 -0.00019 -0.00019 -0.31556 D11 -2.87084 0.00000 0.00000 -0.00020 -0.00020 -2.87103 D12 1.59247 0.00000 0.00000 -0.00023 -0.00023 1.59224 D13 -3.10257 0.00000 0.00000 -0.00012 -0.00012 -3.10268 D14 0.62516 0.00000 0.00000 -0.00013 -0.00013 0.62503 D15 -1.19472 0.00000 0.00000 -0.00016 -0.00016 -1.19487 D16 -1.98378 0.00000 0.00000 -0.00006 -0.00006 -1.98384 D17 1.74394 0.00000 0.00000 -0.00007 -0.00007 1.74388 D18 -0.07593 0.00000 0.00000 -0.00010 -0.00010 -0.07603 D19 3.09470 0.00000 0.00000 0.00016 0.00016 3.09486 D20 -1.11965 0.00000 0.00000 0.00010 0.00010 -1.11955 D21 -1.64635 0.00000 0.00000 -0.00004 -0.00004 -1.64639 D22 -3.09475 0.00000 0.00000 -0.00011 -0.00011 -3.09486 D23 1.11960 0.00000 0.00000 -0.00004 -0.00004 1.11955 D24 1.64650 0.00000 0.00000 -0.00011 -0.00011 1.64639 D25 1.38644 0.00001 0.00000 0.00018 0.00018 1.38661 D26 -2.31227 0.00000 0.00000 0.00013 0.00013 -2.31215 D27 -0.55823 0.00000 0.00000 -0.00002 -0.00002 -0.55825 D28 -0.95957 0.00000 0.00000 0.00007 0.00007 -0.95950 D29 -3.10459 0.00000 0.00000 0.00006 0.00006 -3.10453 D30 -3.10472 0.00000 0.00000 0.00019 0.00019 -3.10453 D31 1.03344 0.00000 0.00000 0.00018 0.00018 1.03362 D32 -1.64621 0.00000 0.00000 -0.00018 -0.00018 -1.64639 D33 3.09501 0.00000 0.00000 -0.00015 -0.00015 3.09486 D34 -1.11942 -0.00001 0.00000 -0.00013 -0.00013 -1.11955 D35 -1.38663 0.00000 0.00000 0.00002 0.00002 -1.38661 D36 2.31214 0.00000 0.00000 0.00001 0.00001 2.31215 D37 0.55835 0.00000 0.00000 -0.00010 -0.00010 0.55825 D38 0.95943 0.00000 0.00000 0.00007 0.00007 0.95950 D39 3.10436 0.00000 0.00000 0.00018 0.00018 3.10453 D40 3.10449 0.00000 0.00000 0.00004 0.00004 3.10453 D41 -1.03377 0.00000 0.00000 0.00015 0.00015 -1.03362 D42 1.64640 0.00000 0.00000 -0.00001 -0.00001 1.64639 D43 -3.09500 0.00000 0.00000 0.00015 0.00015 -3.09486 D44 1.11942 0.00000 0.00000 0.00013 0.00013 1.11955 D45 0.07614 0.00000 0.00000 -0.00011 -0.00011 0.07603 D46 1.98400 0.00000 0.00000 -0.00016 -0.00016 1.98384 D47 -1.74380 0.00000 0.00000 -0.00007 -0.00007 -1.74388 D48 -1.59208 0.00000 0.00000 -0.00016 -0.00016 -1.59224 D49 0.31577 0.00000 0.00000 -0.00021 -0.00021 0.31556 D50 2.87116 0.00000 0.00000 -0.00012 -0.00012 2.87103 D51 1.19501 0.00000 0.00000 -0.00013 -0.00013 1.19487 D52 3.10286 0.00000 0.00000 -0.00018 -0.00018 3.10268 D53 -0.62494 0.00000 0.00000 -0.00009 -0.00009 -0.62503 D54 -0.07600 0.00000 0.00000 -0.00003 -0.00003 -0.07603 D55 -1.98362 0.00000 0.00000 -0.00022 -0.00022 -1.98384 D56 1.74420 0.00000 0.00000 -0.00033 -0.00033 1.74388 D57 1.59216 0.00000 0.00000 0.00008 0.00008 1.59224 D58 -0.31546 0.00000 0.00000 -0.00010 -0.00010 -0.31556 D59 -2.87082 -0.00001 0.00000 -0.00022 -0.00022 -2.87103 D60 -1.19492 0.00000 0.00000 0.00005 0.00005 -1.19487 D61 -3.10254 0.00000 0.00000 -0.00014 -0.00014 -3.10268 D62 0.62528 0.00000 0.00000 -0.00025 -0.00025 0.62503 D63 -0.55824 0.00001 0.00000 -0.00001 -0.00001 -0.55825 D64 1.38660 0.00001 0.00000 0.00001 0.00001 1.38661 D65 -2.31223 0.00000 0.00000 0.00008 0.00008 -2.31215 D66 0.55835 0.00000 0.00000 -0.00010 -0.00010 0.55825 D67 -1.38674 0.00001 0.00000 0.00013 0.00013 -1.38661 D68 2.31213 0.00000 0.00000 0.00001 0.00001 2.31215 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000624 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-2.509306D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.7769 -DE/DX = 0.0 ! ! R5 R(1,16) 2.7772 -DE/DX = 0.0 ! ! R6 R(3,4) 1.076 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R8 R(3,11) 2.0204 -DE/DX = 0.0 ! ! R9 R(3,13) 2.3922 -DE/DX = 0.0 ! ! R10 R(5,9) 2.7764 -DE/DX = 0.0 ! ! R11 R(5,11) 2.3919 -DE/DX = 0.0 ! ! R12 R(6,7) 1.076 -DE/DX = 0.0 ! ! R13 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R14 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R15 R(6,16) 2.3925 -DE/DX = 0.0 ! ! R16 R(8,9) 2.7768 -DE/DX = 0.0 ! ! R17 R(8,14) 2.3922 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R19 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R20 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R21 R(11,12) 1.076 -DE/DX = 0.0 ! ! R22 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R23 R(14,15) 1.076 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1914 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1926 -DE/DX = 0.0 ! ! A3 A(2,1,13) 86.8224 -DE/DX = 0.0 ! ! A4 A(2,1,16) 86.8282 -DE/DX = 0.0 ! ! A5 A(3,1,6) 120.5012 -DE/DX = 0.0 ! ! A6 A(3,1,16) 106.9312 -DE/DX = 0.0 ! ! A7 A(6,1,13) 106.9336 -DE/DX = 0.0 ! ! A8 A(13,1,16) 54.8017 -DE/DX = 0.0 ! ! A9 A(1,3,4) 119.0084 -DE/DX = 0.0 ! ! A10 A(1,3,5) 118.8779 -DE/DX = 0.0 ! ! A11 A(1,3,11) 101.8521 -DE/DX = 0.0 ! ! A12 A(4,3,5) 113.8157 -DE/DX = 0.0 ! ! A13 A(4,3,11) 100.5842 -DE/DX = 0.0 ! ! A14 A(4,3,13) 85.5572 -DE/DX = 0.0 ! ! A15 A(5,3,13) 122.647 -DE/DX = 0.0 ! ! A16 A(3,5,9) 73.4621 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.0076 -DE/DX = 0.0 ! ! A18 A(1,6,8) 118.8744 -DE/DX = 0.0 ! ! A19 A(1,6,14) 101.8544 -DE/DX = 0.0 ! ! A20 A(7,6,8) 113.8183 -DE/DX = 0.0 ! ! A21 A(7,6,14) 100.57 -DE/DX = 0.0 ! ! A22 A(7,6,16) 85.54 -DE/DX = 0.0 ! ! A23 A(8,6,16) 122.6579 -DE/DX = 0.0 ! ! A24 A(6,8,9) 73.4455 -DE/DX = 0.0 ! ! A25 A(5,9,8) 54.8114 -DE/DX = 0.0 ! ! A26 A(5,9,10) 86.8052 -DE/DX = 0.0 ! ! A27 A(5,9,14) 106.945 -DE/DX = 0.0 ! ! A28 A(8,9,10) 86.8106 -DE/DX = 0.0 ! ! A29 A(8,9,11) 106.9403 -DE/DX = 0.0 ! ! A30 A(10,9,11) 118.1912 -DE/DX = 0.0 ! ! A31 A(10,9,14) 118.1921 -DE/DX = 0.0 ! ! A32 A(11,9,14) 120.4999 -DE/DX = 0.0 ! ! A33 A(3,11,9) 101.8482 -DE/DX = 0.0 ! ! A34 A(3,11,12) 100.574 -DE/DX = 0.0 ! ! A35 A(5,11,12) 85.5433 -DE/DX = 0.0 ! ! A36 A(5,11,13) 122.6736 -DE/DX = 0.0 ! ! A37 A(9,11,12) 119.0065 -DE/DX = 0.0 ! ! A38 A(9,11,13) 118.8754 -DE/DX = 0.0 ! ! A39 A(12,11,13) 113.8163 -DE/DX = 0.0 ! ! A40 A(1,13,11) 73.444 -DE/DX = 0.0 ! ! A41 A(6,14,9) 101.8489 -DE/DX = 0.0 ! ! A42 A(6,14,15) 100.5633 -DE/DX = 0.0 ! ! A43 A(8,14,15) 85.53 -DE/DX = 0.0 ! ! A44 A(8,14,16) 122.681 -DE/DX = 0.0 ! ! A45 A(9,14,15) 119.0047 -DE/DX = 0.0 ! ! A46 A(9,14,16) 118.8748 -DE/DX = 0.0 ! ! A47 A(15,14,16) 113.8177 -DE/DX = 0.0 ! ! A48 A(1,16,14) 73.4296 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0894 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5089 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2383 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.784 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.7965 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 68.4563 -DE/DX = 0.0 ! ! D7 D(16,1,3,4) 113.6874 -DE/DX = 0.0 ! ! D8 D(16,1,3,5) -99.8932 -DE/DX = 0.0 ! ! D9 D(16,1,3,11) 4.3596 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -18.0697 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -164.4867 -DE/DX = 0.0 ! ! D12 D(2,1,6,14) 91.2421 -DE/DX = 0.0 ! ! D13 D(3,1,6,7) -177.764 -DE/DX = 0.0 ! ! D14 D(3,1,6,8) 35.8189 -DE/DX = 0.0 ! ! D15 D(3,1,6,14) -68.4523 -DE/DX = 0.0 ! ! D16 D(13,1,6,7) -113.6624 -DE/DX = 0.0 ! ! D17 D(13,1,6,8) 99.9205 -DE/DX = 0.0 ! ! D18 D(13,1,6,14) -4.3507 -DE/DX = 0.0 ! ! D19 D(2,1,13,11) 177.3132 -DE/DX = 0.0 ! ! D20 D(6,1,13,11) -64.1511 -DE/DX = 0.0 ! ! D21 D(16,1,13,11) -94.3288 -DE/DX = 0.0 ! ! D22 D(2,1,16,14) -177.3159 -DE/DX = 0.0 ! ! D23 D(3,1,16,14) 64.1481 -DE/DX = 0.0 ! ! D24 D(13,1,16,14) 94.3373 -DE/DX = 0.0 ! ! D25 D(1,3,5,9) 79.437 -DE/DX = 0.0 ! ! D26 D(4,3,5,9) -132.4836 -DE/DX = 0.0 ! ! D27 D(13,3,5,9) -31.9842 -DE/DX = 0.0 ! ! D28 D(1,3,11,9) -54.9794 -DE/DX = 0.0 ! ! D29 D(1,3,11,12) -177.8802 -DE/DX = 0.0 ! ! D30 D(4,3,11,9) -177.8874 -DE/DX = 0.0 ! ! D31 D(4,3,11,12) 59.2118 -DE/DX = 0.0 ! ! D32 D(3,5,9,8) -94.3208 -DE/DX = 0.0 ! ! D33 D(3,5,9,10) 177.331 -DE/DX = 0.0 ! ! D34 D(3,5,9,14) -64.1381 -DE/DX = 0.0 ! ! D35 D(1,6,8,9) -79.4482 -DE/DX = 0.0 ! ! D36 D(7,6,8,9) 132.4756 -DE/DX = 0.0 ! ! D37 D(16,6,8,9) 31.9909 -DE/DX = 0.0 ! ! D38 D(1,6,14,9) 54.9715 -DE/DX = 0.0 ! ! D39 D(1,6,14,15) 177.8667 -DE/DX = 0.0 ! ! D40 D(7,6,14,9) 177.8742 -DE/DX = 0.0 ! ! D41 D(7,6,14,15) -59.2306 -DE/DX = 0.0 ! ! D42 D(6,8,9,5) 94.3317 -DE/DX = 0.0 ! ! D43 D(6,8,9,10) -177.3305 -DE/DX = 0.0 ! ! D44 D(6,8,9,11) 64.1383 -DE/DX = 0.0 ! ! D45 D(8,9,11,3) 4.3626 -DE/DX = 0.0 ! ! D46 D(8,9,11,12) 113.6746 -DE/DX = 0.0 ! ! D47 D(8,9,11,13) -99.9126 -DE/DX = 0.0 ! ! D48 D(10,9,11,3) -91.2195 -DE/DX = 0.0 ! ! D49 D(10,9,11,12) 18.0925 -DE/DX = 0.0 ! ! D50 D(10,9,11,13) 164.5053 -DE/DX = 0.0 ! ! D51 D(14,9,11,3) 68.4688 -DE/DX = 0.0 ! ! D52 D(14,9,11,12) 177.7807 -DE/DX = 0.0 ! ! D53 D(14,9,11,13) -35.8065 -DE/DX = 0.0 ! ! D54 D(5,9,14,6) -4.3544 -DE/DX = 0.0 ! ! D55 D(5,9,14,15) -113.6532 -DE/DX = 0.0 ! ! D56 D(5,9,14,16) 99.9355 -DE/DX = 0.0 ! ! D57 D(10,9,14,6) 91.2242 -DE/DX = 0.0 ! ! D58 D(10,9,14,15) -18.0745 -DE/DX = 0.0 ! ! D59 D(10,9,14,16) -164.4858 -DE/DX = 0.0 ! ! D60 D(11,9,14,6) -68.4639 -DE/DX = 0.0 ! ! D61 D(11,9,14,15) -177.7626 -DE/DX = 0.0 ! ! D62 D(11,9,14,16) 35.8261 -DE/DX = 0.0 ! ! D63 D(5,11,13,1) -31.9846 -DE/DX = 0.0 ! ! D64 D(9,11,13,1) 79.4466 -DE/DX = 0.0 ! ! D65 D(12,11,13,1) -132.4811 -DE/DX = 0.0 ! ! D66 D(8,14,16,1) 31.9913 -DE/DX = 0.0 ! ! D67 D(9,14,16,1) -79.4546 -DE/DX = 0.0 ! ! 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0.00000771,0.00000514,-0.00000143,0.00000086,0.00000336,0.00000312,0.0 0000042,0.00000512,-0.00000540,-0.00002548,0.00001786,-0.00001672,-0.0 0000127,-0.00000006,-0.00000030,0.00000991,-0.00001205,-0.00000345,0.0 0000136,0.00000212,0.00000688,0.00000619,-0.00000012,-0.00000781,0.000 00592,-0.00002309,0.00000134,0.00000393,-0.00000228,-0.00000488,-0.000 00225,0.00001748,0.00001173\\\@ EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 0 minutes 16.1 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 8 17:10:16 2012.