Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tam10/Documents/CompLab/CPD_Dimer/Gau-1633.inp" -scrdir="/Users/tam10/Documents/CompLab/CPD_Dimer/" Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 1651. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 11-Jan-2016 ****************************************** %chk=TS.chk -------------------------------------------- # opt=(calcfc,ts) freq am1 geom=connectivity -------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.9234 -0.04347 -0.76051 H 2.95801 -0.06843 -0.35877 H 1.94467 -0.05505 -1.87046 C 1.24648 -1.2231 -0.03126 C 0.95671 -0.67275 1.29548 H 0.88772 -1.35269 2.14046 C 1.31389 1.18747 -0.05582 C 0.99451 0.6804 1.28189 H 0.96089 1.38062 2.11236 H 1.3214 -2.20167 -0.30004 H 1.44056 2.15448 -0.34538 C -0.58394 -0.705 -0.92071 C -0.54262 0.74664 -0.93278 C -1.60378 -1.14973 -0.0209 C -1.51264 1.21691 -0.04743 H -2.30345 -1.75282 -0.65222 H -1.35399 -1.75065 0.88978 C -2.23133 0.15772 0.36558 H -1.73883 2.27195 0.11505 H -3.16598 0.17625 0.92867 H -0.33123 1.20758 -1.85909 H -0.38385 -1.18006 -1.84161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1101 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1102 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5432 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.5438 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4653 calculate D2E/DX2 analytically ! ! R6 R(4,10) 1.0176 calculate D2E/DX2 analytically ! ! R7 R(4,12) 2.1 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0868 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.3537 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.4658 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.0174 calculate D2E/DX2 analytically ! ! R12 R(7,13) 2.1 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0868 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4523 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.4309 calculate D2E/DX2 analytically ! ! R16 R(12,22) 1.0554 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.395 calculate D2E/DX2 analytically ! ! R18 R(13,21) 1.056 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.1188 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.1193 calculate D2E/DX2 analytically ! ! R21 R(14,18) 1.5009 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.345 calculate D2E/DX2 analytically ! ! R23 R(15,19) 1.0912 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0913 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.1027 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 102.7442 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 102.7498 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.2203 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 118.1797 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 102.7444 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 103.1503 calculate D2E/DX2 analytically ! ! A8 A(1,4,10) 125.3088 calculate D2E/DX2 analytically ! ! A9 A(1,4,12) 89.6333 calculate D2E/DX2 analytically ! ! A10 A(5,4,10) 127.9457 calculate D2E/DX2 analytically ! ! A11 A(5,4,12) 96.8035 calculate D2E/DX2 analytically ! ! A12 A(10,4,12) 100.9272 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.7877 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 111.1502 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 129.4164 calculate D2E/DX2 analytically ! ! A16 A(1,7,8) 103.1073 calculate D2E/DX2 analytically ! ! A17 A(1,7,11) 125.3669 calculate D2E/DX2 analytically ! ! A18 A(1,7,13) 89.4867 calculate D2E/DX2 analytically ! ! A19 A(8,7,11) 128.0023 calculate D2E/DX2 analytically ! ! A20 A(8,7,13) 96.6539 calculate D2E/DX2 analytically ! ! A21 A(11,7,13) 100.9963 calculate D2E/DX2 analytically ! ! A22 A(5,8,7) 111.1631 calculate D2E/DX2 analytically ! ! A23 A(5,8,9) 129.4555 calculate D2E/DX2 analytically ! ! A24 A(7,8,9) 118.7657 calculate D2E/DX2 analytically ! ! A25 A(4,12,13) 103.022 calculate D2E/DX2 analytically ! ! A26 A(4,12,14) 106.153 calculate D2E/DX2 analytically ! ! A27 A(4,12,22) 95.3517 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.6441 calculate D2E/DX2 analytically ! ! A29 A(13,12,22) 115.9315 calculate D2E/DX2 analytically ! ! A30 A(14,12,22) 122.9525 calculate D2E/DX2 analytically ! ! A31 A(7,13,12) 103.3859 calculate D2E/DX2 analytically ! ! A32 A(7,13,15) 106.1968 calculate D2E/DX2 analytically ! ! A33 A(7,13,21) 95.6082 calculate D2E/DX2 analytically ! ! A34 A(12,13,15) 108.1737 calculate D2E/DX2 analytically ! ! A35 A(12,13,21) 116.6974 calculate D2E/DX2 analytically ! ! A36 A(15,13,21) 123.2821 calculate D2E/DX2 analytically ! ! A37 A(12,14,16) 104.9748 calculate D2E/DX2 analytically ! ! A38 A(12,14,17) 121.2948 calculate D2E/DX2 analytically ! ! A39 A(12,14,18) 100.905 calculate D2E/DX2 analytically ! ! A40 A(16,14,17) 108.0142 calculate D2E/DX2 analytically ! ! A41 A(16,14,18) 110.6947 calculate D2E/DX2 analytically ! ! A42 A(17,14,18) 110.5786 calculate D2E/DX2 analytically ! ! A43 A(13,15,18) 107.5168 calculate D2E/DX2 analytically ! ! A44 A(13,15,19) 124.374 calculate D2E/DX2 analytically ! ! A45 A(18,15,19) 127.2248 calculate D2E/DX2 analytically ! ! A46 A(14,18,15) 112.5524 calculate D2E/DX2 analytically ! ! A47 A(14,18,20) 120.3811 calculate D2E/DX2 analytically ! ! A48 A(15,18,20) 127.0642 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 78.7616 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,10) -81.1715 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,12) 175.663 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -159.8192 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,10) 40.2477 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,12) -62.9178 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) -27.686 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,10) 172.3809 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,12) 69.2154 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -78.7684 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,11) 81.3654 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,13) -175.481 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,8) 159.8321 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,11) -40.0341 calculate D2E/DX2 analytically ! ! D15 D(3,1,7,13) 63.1195 calculate D2E/DX2 analytically ! ! D16 D(4,1,7,8) 27.6748 calculate D2E/DX2 analytically ! ! D17 D(4,1,7,11) -172.1913 calculate D2E/DX2 analytically ! ! D18 D(4,1,7,13) -69.0378 calculate D2E/DX2 analytically ! ! D19 D(1,4,5,6) -153.5271 calculate D2E/DX2 analytically ! ! D20 D(1,4,5,8) 18.1215 calculate D2E/DX2 analytically ! ! D21 D(10,4,5,6) 5.6756 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,8) 177.3242 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,6) 115.255 calculate D2E/DX2 analytically ! ! D24 D(12,4,5,8) -73.0964 calculate D2E/DX2 analytically ! ! D25 D(1,4,12,13) -36.9076 calculate D2E/DX2 analytically ! ! D26 D(1,4,12,14) -152.1352 calculate D2E/DX2 analytically ! ! D27 D(1,4,12,22) 81.2871 calculate D2E/DX2 analytically ! ! D28 D(5,4,12,13) 66.293 calculate D2E/DX2 analytically ! ! D29 D(5,4,12,14) -48.9347 calculate D2E/DX2 analytically ! ! D30 D(5,4,12,22) -175.5124 calculate D2E/DX2 analytically ! ! D31 D(10,4,12,13) -162.8825 calculate D2E/DX2 analytically ! ! D32 D(10,4,12,14) 81.8898 calculate D2E/DX2 analytically ! ! D33 D(10,4,12,22) -44.6879 calculate D2E/DX2 analytically ! ! D34 D(4,5,8,7) 0.0003 calculate D2E/DX2 analytically ! ! D35 D(4,5,8,9) -170.7354 calculate D2E/DX2 analytically ! ! D36 D(6,5,8,7) 170.5164 calculate D2E/DX2 analytically ! ! D37 D(6,5,8,9) -0.2192 calculate D2E/DX2 analytically ! ! D38 D(1,7,8,5) -18.1117 calculate D2E/DX2 analytically ! ! D39 D(1,7,8,9) 153.7361 calculate D2E/DX2 analytically ! ! D40 D(11,7,8,5) -177.522 calculate D2E/DX2 analytically ! ! D41 D(11,7,8,9) -5.6742 calculate D2E/DX2 analytically ! ! D42 D(13,7,8,5) 72.914 calculate D2E/DX2 analytically ! ! D43 D(13,7,8,9) -115.2382 calculate D2E/DX2 analytically ! ! D44 D(1,7,13,12) 36.7072 calculate D2E/DX2 analytically ! ! D45 D(1,7,13,15) 150.472 calculate D2E/DX2 analytically ! ! D46 D(1,7,13,21) -82.4635 calculate D2E/DX2 analytically ! ! D47 D(8,7,13,12) -66.4296 calculate D2E/DX2 analytically ! ! D48 D(8,7,13,15) 47.3352 calculate D2E/DX2 analytically ! ! D49 D(8,7,13,21) 174.3997 calculate D2E/DX2 analytically ! ! D50 D(11,7,13,12) 162.7166 calculate D2E/DX2 analytically ! ! D51 D(11,7,13,15) -83.5186 calculate D2E/DX2 analytically ! ! D52 D(11,7,13,21) 43.5459 calculate D2E/DX2 analytically ! ! D53 D(4,12,13,7) 0.099 calculate D2E/DX2 analytically ! ! D54 D(4,12,13,15) -112.2286 calculate D2E/DX2 analytically ! ! D55 D(4,12,13,21) 103.5207 calculate D2E/DX2 analytically ! ! D56 D(14,12,13,7) 112.789 calculate D2E/DX2 analytically ! ! D57 D(14,12,13,15) 0.4614 calculate D2E/DX2 analytically ! ! D58 D(14,12,13,21) -143.7893 calculate D2E/DX2 analytically ! ! D59 D(22,12,13,7) -102.5456 calculate D2E/DX2 analytically ! ! D60 D(22,12,13,15) 145.1267 calculate D2E/DX2 analytically ! ! D61 D(22,12,13,21) 0.876 calculate D2E/DX2 analytically ! ! D62 D(4,12,14,16) -128.6228 calculate D2E/DX2 analytically ! ! D63 D(4,12,14,17) -6.1278 calculate D2E/DX2 analytically ! ! D64 D(4,12,14,18) 116.2853 calculate D2E/DX2 analytically ! ! D65 D(13,12,14,16) 120.7388 calculate D2E/DX2 analytically ! ! D66 D(13,12,14,17) -116.7662 calculate D2E/DX2 analytically ! ! D67 D(13,12,14,18) 5.6469 calculate D2E/DX2 analytically ! ! D68 D(22,12,14,16) -20.9567 calculate D2E/DX2 analytically ! ! D69 D(22,12,14,17) 101.5384 calculate D2E/DX2 analytically ! ! D70 D(22,12,14,18) -136.0486 calculate D2E/DX2 analytically ! ! D71 D(7,13,15,18) -117.687 calculate D2E/DX2 analytically ! ! D72 D(7,13,15,19) 72.4212 calculate D2E/DX2 analytically ! ! D73 D(12,13,15,18) -7.2555 calculate D2E/DX2 analytically ! ! D74 D(12,13,15,19) -177.1473 calculate D2E/DX2 analytically ! ! D75 D(21,13,15,18) 134.1089 calculate D2E/DX2 analytically ! ! D76 D(21,13,15,19) -35.7828 calculate D2E/DX2 analytically ! ! D77 D(12,14,18,15) -10.6411 calculate D2E/DX2 analytically ! ! D78 D(12,14,18,20) 169.8728 calculate D2E/DX2 analytically ! ! D79 D(16,14,18,15) -121.3779 calculate D2E/DX2 analytically ! ! D80 D(16,14,18,20) 59.1359 calculate D2E/DX2 analytically ! ! D81 D(17,14,18,15) 118.9559 calculate D2E/DX2 analytically ! ! D82 D(17,14,18,20) -60.5302 calculate D2E/DX2 analytically ! ! D83 D(13,15,18,14) 11.4141 calculate D2E/DX2 analytically ! ! D84 D(13,15,18,20) -169.1415 calculate D2E/DX2 analytically ! ! D85 D(19,15,18,14) -179.0677 calculate D2E/DX2 analytically ! ! D86 D(19,15,18,20) 0.3767 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 132 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.923402 -0.043468 -0.760506 2 1 0 2.958009 -0.068432 -0.358765 3 1 0 1.944673 -0.055048 -1.870459 4 6 0 1.246480 -1.223101 -0.031263 5 6 0 0.956712 -0.672751 1.295479 6 1 0 0.887715 -1.352687 2.140461 7 6 0 1.313887 1.187465 -0.055817 8 6 0 0.994510 0.680399 1.281889 9 1 0 0.960886 1.380618 2.112363 10 1 0 1.321401 -2.201670 -0.300041 11 1 0 1.440563 2.154478 -0.345378 12 6 0 -0.583945 -0.704998 -0.920709 13 6 0 -0.542616 0.746645 -0.932783 14 6 0 -1.603779 -1.149729 -0.020896 15 6 0 -1.512641 1.216905 -0.047433 16 1 0 -2.303446 -1.752820 -0.652221 17 1 0 -1.353994 -1.750653 0.889777 18 6 0 -2.231328 0.157718 0.365578 19 1 0 -1.738826 2.271946 0.115047 20 1 0 -3.165983 0.176245 0.928670 21 1 0 -0.331234 1.207580 -1.859093 22 1 0 -0.383853 -1.180060 -1.841608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110149 0.000000 3 H 1.110217 1.819958 0.000000 4 C 1.543229 2.090419 2.287895 0.000000 5 C 2.357448 2.665880 3.373542 1.465297 0.000000 6 H 3.346985 3.490209 4.346091 2.204969 1.086770 7 C 1.543792 2.090979 2.287937 2.411634 2.326796 8 C 2.357584 2.666050 3.373572 2.326192 1.353746 9 H 3.347810 3.492094 4.346475 3.384679 2.209896 10 H 2.287415 2.689357 2.731788 1.017571 2.239704 11 H 2.288325 2.691496 2.731667 3.397702 3.304504 12 C 2.598090 3.642312 2.778195 2.100000 2.699288 13 C 2.595227 3.639811 2.776428 2.809538 3.037733 14 C 3.769860 4.700348 4.148581 2.851222 2.918298 15 C 3.728727 4.662159 4.110269 3.683292 3.387022 16 H 4.560686 5.532286 4.734242 3.642549 3.948255 17 H 4.047127 4.793964 4.623330 2.808752 2.581827 18 C 4.309330 5.244524 4.741742 3.762883 3.423156 19 H 4.420368 5.268978 4.788037 4.598784 4.163002 20 H 5.366883 6.262638 5.831588 4.727522 4.225158 21 H 2.802748 3.833838 2.602712 3.426128 3.891757 22 H 2.789991 3.821332 2.586217 2.436634 3.449028 6 7 8 9 10 6 H 0.000000 7 C 3.384912 0.000000 8 C 2.209523 1.465802 0.000000 9 H 2.734429 2.205203 1.086795 0.000000 10 H 2.620097 3.397932 3.303889 4.333873 0.000000 11 H 4.334195 1.017352 2.240507 2.620962 4.358013 12 C 3.457752 2.816243 3.043400 3.991970 2.501120 13 C 3.987214 2.100000 2.696650 3.454759 3.545065 14 C 3.304572 3.738512 3.434781 4.186999 3.121086 15 C 4.141424 2.826694 2.888034 3.287835 4.447725 16 H 4.259423 4.699583 4.531870 5.302567 3.669470 17 H 2.597662 4.079740 3.402828 4.081451 2.962570 18 C 3.893580 3.715711 3.393943 3.838876 4.316439 19 H 4.913144 3.244126 3.371301 3.474505 5.436040 20 H 4.498726 4.696916 4.205786 4.459001 5.225019 21 H 4.902778 2.441031 3.449824 4.179950 4.096929 22 H 4.183725 3.417097 3.888113 4.898906 2.515553 11 12 13 14 15 11 H 0.000000 12 C 3.550526 0.000000 13 C 2.502007 1.452281 0.000000 14 C 4.504563 1.430913 2.356658 0.000000 15 C 3.112753 2.306252 1.394969 2.368537 0.000000 16 H 5.420215 2.031429 3.070270 1.118849 3.132157 17 H 4.958347 2.228056 3.196335 1.119298 3.116076 18 C 4.239728 2.261125 2.210051 1.500866 1.344978 19 H 3.214701 3.356894 2.203500 3.427036 1.091179 20 H 5.172704 3.296015 3.266867 2.258399 2.183870 21 H 2.515395 2.145316 1.056027 3.248884 2.162850 22 H 4.084892 1.055356 2.136202 2.191833 3.199792 16 17 18 19 20 16 H 0.000000 17 H 1.810862 0.000000 18 C 2.165934 2.164805 0.000000 19 H 4.135969 4.114560 2.185242 0.000000 20 H 2.639030 2.645327 1.091328 2.662841 0.000000 21 H 3.756345 4.165749 3.108332 2.647908 4.107442 22 H 2.329707 2.954186 3.174033 4.192946 4.153824 21 22 21 H 0.000000 22 H 2.388284 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 1.887187 -0.034616 -0.846795 2 1 0 2.938936 -0.059106 -0.492317 3 1 0 1.858334 -0.040273 -1.956623 4 6 0 1.246569 -1.219785 -0.094109 5 6 0 1.015767 -0.677188 1.247314 6 1 0 0.986546 -1.361754 2.090868 7 6 0 1.307328 1.191039 -0.108673 8 6 0 1.049842 0.676106 1.239333 9 1 0 1.052169 1.371836 2.074244 10 1 0 1.311495 -2.196728 -0.371272 11 1 0 1.418602 2.159885 -0.398436 12 6 0 -0.623329 -0.701583 -0.897196 13 6 0 -0.585883 0.750202 -0.903290 14 6 0 -1.600473 -1.153626 0.045332 15 6 0 -1.515998 1.213337 0.027478 16 1 0 -2.326568 -1.755125 -0.557004 17 1 0 -1.308451 -1.758728 0.940543 18 6 0 -2.212893 0.150179 0.466795 19 1 0 -1.737008 2.266933 0.205696 20 1 0 -3.121203 0.163381 1.071604 21 1 0 -0.417597 1.216559 -1.835698 22 1 0 -0.463954 -1.171265 -1.828740 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4028457 1.3952139 1.2892406 Standard basis: VSTO-6G (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A symmetry. There are 52 symmetry adapted basis functions of A symmetry. 52 basis functions, 312 primitive gaussians, 52 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 293.9207940107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 52 RedAO= F EigKep= 0.00D+00 NBF= 52 NBsUse= 52 1.00D-04 EigRej= 0.00D+00 NBFU= 52 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907790. 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. SCF Done: E(RAM1) = 0.219422610825 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 1.0064 Range of M.O.s used for correlation: 1 52 NBasis= 52 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 52 NOA= 26 NOB= 26 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=888451. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.17D-02 Max=8.64D-02 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.03D-03 Max=3.01D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.53D-04 Max=6.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.12D-04 Max=1.44D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.14D-05 Max=2.56D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.91D-06 Max=5.14D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.51D-07 Max=1.29D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 65 RMS=1.74D-07 Max=2.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=2.91D-08 Max=3.97D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.61D-09 Max=5.59D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.50734 -1.37624 -1.11373 -1.08477 -1.01903 Alpha occ. eigenvalues -- -1.01072 -0.77374 -0.75569 -0.72571 -0.69248 Alpha occ. eigenvalues -- -0.64574 -0.61512 -0.57441 -0.51244 -0.48472 Alpha occ. eigenvalues -- -0.48271 -0.47834 -0.46987 -0.46480 -0.45178 Alpha occ. eigenvalues -- -0.44882 -0.44283 -0.40957 -0.37583 -0.31204 Alpha occ. eigenvalues -- -0.29642 Alpha virt. eigenvalues -- 0.01632 0.02970 0.06273 0.10717 0.14782 Alpha virt. eigenvalues -- 0.15008 0.15494 0.15590 0.16287 0.16693 Alpha virt. eigenvalues -- 0.16841 0.17055 0.17225 0.17580 0.18052 Alpha virt. eigenvalues -- 0.18704 0.19197 0.19589 0.19715 0.20480 Alpha virt. eigenvalues -- 0.20624 0.21165 0.21191 0.21572 0.22996 Alpha virt. eigenvalues -- 0.23075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.132467 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.914305 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.894488 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136261 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.158264 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865414 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.129332 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.145588 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863635 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.863642 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862661 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157623 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.135958 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.117332 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.139904 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.913835 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.882147 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.184510 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 19 H 0.862014 0.000000 0.000000 0.000000 20 H 0.000000 0.872988 0.000000 0.000000 21 H 0.000000 0.000000 0.880683 0.000000 22 H 0.000000 0.000000 0.000000 0.886949 Mulliken charges: 1 1 C -0.132467 2 H 0.085695 3 H 0.105512 4 C -0.136261 5 C -0.158264 6 H 0.134586 7 C -0.129332 8 C -0.145588 9 H 0.136365 10 H 0.136358 11 H 0.137339 12 C -0.157623 13 C -0.135958 14 C -0.117332 15 C -0.139904 16 H 0.086165 17 H 0.117853 18 C -0.184510 19 H 0.137986 20 H 0.127012 21 H 0.119317 22 H 0.113051 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058741 4 C 0.000097 5 C -0.023677 7 C 0.008006 8 C -0.009223 12 C -0.044572 13 C -0.016641 14 C 0.086686 15 C -0.001918 18 C -0.057498 APT charges: 1 1 C -0.132467 2 H 0.085695 3 H 0.105512 4 C -0.136261 5 C -0.158264 6 H 0.134586 7 C -0.129332 8 C -0.145588 9 H 0.136365 10 H 0.136358 11 H 0.137339 12 C -0.157623 13 C -0.135958 14 C -0.117332 15 C -0.139904 16 H 0.086165 17 H 0.117853 18 C -0.184510 19 H 0.137986 20 H 0.127012 21 H 0.119317 22 H 0.113051 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058741 4 C 0.000097 5 C -0.023677 7 C 0.008006 8 C -0.009223 12 C -0.044572 13 C -0.016641 14 C 0.086686 15 C -0.001918 18 C -0.057498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3935 Y= -0.1938 Z= -0.3529 Tot= 0.5630 N-N= 2.939207940107D+02 E-N=-5.179889567322D+02 KE=-3.436402763539D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.589 9.372 82.599 7.758 -3.794 59.908 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 0.002943604 0.000452708 0.017982777 2 1 0.017418208 -0.000406159 -0.006114255 3 1 -0.007352610 0.000210437 0.004528193 4 6 -0.041542987 0.101911014 0.002782483 5 6 0.018216884 -0.046293930 -0.014310378 6 1 -0.009386392 0.002026344 0.005496261 7 6 -0.043543787 -0.099361433 0.008411541 8 6 0.021345709 0.045763920 -0.016182347 9 1 -0.009617294 -0.001345989 0.005462052 10 1 0.008930307 -0.052017771 -0.011728202 11 1 0.011420493 0.051346528 -0.013002722 12 6 0.086666134 0.011842304 -0.008306359 13 6 0.079952518 -0.020489379 -0.020450936 14 6 -0.056114013 -0.021028385 0.020979182 15 6 -0.055009614 0.036530356 0.025605137 16 1 -0.010887877 -0.007197255 0.004218146 17 1 0.005986641 0.001814452 -0.003293483 18 6 -0.038971995 -0.004379513 0.042026488 19 1 0.000919876 0.001294881 0.003134947 20 1 0.001772726 0.000027748 0.003868659 21 1 0.009693967 0.020836395 -0.025419022 22 1 0.007159501 -0.021537274 -0.025688163 ------------------------------------------------------------------- Cartesian Forces: Max 0.101911014 RMS 0.031676401 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.091799780 RMS 0.014111886 Search for a saddle point. Step number 1 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07230 0.00278 0.00411 0.00723 0.00995 Eigenvalues --- 0.01082 0.01259 0.01441 0.01581 0.01672 Eigenvalues --- 0.02230 0.02774 0.03012 0.03073 0.03316 Eigenvalues --- 0.03865 0.03982 0.04112 0.04129 0.04408 Eigenvalues --- 0.04521 0.04536 0.04730 0.05624 0.05996 Eigenvalues --- 0.06487 0.06574 0.07227 0.07577 0.08006 Eigenvalues --- 0.09762 0.09861 0.09963 0.10349 0.14384 Eigenvalues --- 0.14658 0.17565 0.19859 0.25422 0.28047 Eigenvalues --- 0.31036 0.32576 0.33629 0.33910 0.34835 Eigenvalues --- 0.36837 0.37300 0.38000 0.38766 0.39870 Eigenvalues --- 0.41565 0.43325 0.43573 0.45723 0.50834 Eigenvalues --- 0.50952 0.53559 0.59718 0.68324 0.82730 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 R5 1 -0.58905 -0.57895 0.15044 0.13819 0.13656 D7 D16 D58 D75 D60 1 -0.12740 0.12661 0.11715 -0.11485 -0.10749 RFO step: Lambda0=6.796787740D-03 Lambda=-6.14199488D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.723 Iteration 1 RMS(Cart)= 0.02981646 RMS(Int)= 0.00080293 Iteration 2 RMS(Cart)= 0.00080512 RMS(Int)= 0.00033099 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00033099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09788 0.01403 0.00000 0.02484 0.02484 2.12272 R2 2.09801 -0.00467 0.00000 -0.00565 -0.00565 2.09236 R3 2.91628 -0.00937 0.00000 -0.03024 -0.02997 2.88630 R4 2.91734 -0.00960 0.00000 -0.03157 -0.03135 2.88599 R5 2.76901 -0.01904 0.00000 -0.06657 -0.06671 2.70230 R6 1.92293 0.05378 0.00000 0.07243 0.07243 1.99536 R7 3.96842 -0.02181 0.00000 0.07712 0.07725 4.04568 R8 2.05370 0.00360 0.00000 0.00419 0.00419 2.05788 R9 2.55821 0.02018 0.00000 0.05919 0.05883 2.61704 R10 2.76996 -0.02045 0.00000 -0.07069 -0.07079 2.69917 R11 1.92252 0.05393 0.00000 0.07247 0.07247 1.99499 R12 3.96842 -0.01901 0.00000 0.10139 0.10127 4.06970 R13 2.05375 0.00360 0.00000 0.00435 0.00435 2.05810 R14 2.74441 0.00507 0.00000 -0.04122 -0.04115 2.70326 R15 2.70403 0.08567 0.00000 0.08231 0.08234 2.78637 R16 1.99433 0.03347 0.00000 0.04290 0.04290 2.03723 R17 2.63611 0.09180 0.00000 0.08151 0.08150 2.71761 R18 1.99560 0.03333 0.00000 0.04235 0.04235 2.03795 R19 2.11432 0.00831 0.00000 0.00404 0.00404 2.11836 R20 2.11517 -0.00232 0.00000 -0.00406 -0.00406 2.11111 R21 2.83622 0.02597 0.00000 0.01594 0.01594 2.85217 R22 2.54164 0.03480 0.00000 0.01716 0.01712 2.55876 R23 2.06203 0.00153 0.00000 -0.00134 -0.00134 2.06069 R24 2.06231 0.00048 0.00000 -0.00375 -0.00375 2.05856 A1 1.92165 -0.00301 0.00000 -0.01526 -0.01529 1.90637 A2 1.79322 0.00532 0.00000 0.02174 0.02205 1.81527 A3 1.79332 0.00494 0.00000 0.01978 0.02007 1.81339 A4 2.06333 -0.00084 0.00000 -0.00184 -0.00210 2.06123 A5 2.06263 -0.00054 0.00000 0.00000 -0.00026 2.06237 A6 1.79323 -0.00422 0.00000 -0.01814 -0.01816 1.77507 A7 1.80031 0.00540 0.00000 0.03012 0.03020 1.83051 A8 2.18705 -0.00109 0.00000 -0.01003 -0.01014 2.17691 A9 1.56440 0.00380 0.00000 0.00054 0.00003 1.56443 A10 2.23307 -0.00578 0.00000 -0.01170 -0.01197 2.22111 A11 1.68954 0.00559 0.00000 0.01171 0.01182 1.70136 A12 1.76151 -0.00352 0.00000 -0.02664 -0.02672 1.73479 A13 2.07324 0.00935 0.00000 0.05535 0.05518 2.12842 A14 1.93994 -0.00549 0.00000 -0.01758 -0.01779 1.92215 A15 2.25874 -0.00319 0.00000 -0.03176 -0.03220 2.22654 A16 1.79956 0.00604 0.00000 0.03220 0.03232 1.83188 A17 2.18806 -0.00133 0.00000 -0.01099 -0.01117 2.17690 A18 1.56184 0.00314 0.00000 -0.00432 -0.00489 1.55694 A19 2.23406 -0.00607 0.00000 -0.01138 -0.01171 2.22235 A20 1.68693 0.00553 0.00000 0.00900 0.00911 1.69603 A21 1.76272 -0.00313 0.00000 -0.02395 -0.02396 1.73876 A22 1.94016 -0.00552 0.00000 -0.01764 -0.01783 1.92233 A23 2.25942 -0.00307 0.00000 -0.03209 -0.03255 2.22687 A24 2.07285 0.00925 0.00000 0.05572 0.05552 2.12837 A25 1.79807 -0.00197 0.00000 -0.00724 -0.00699 1.79108 A26 1.85272 0.00763 0.00000 0.00695 0.00688 1.85960 A27 1.66420 -0.00316 0.00000 -0.03189 -0.03175 1.63245 A28 1.91365 -0.00600 0.00000 -0.00858 -0.00854 1.90511 A29 2.02339 0.00359 0.00000 0.03627 0.03595 2.05934 A30 2.14593 0.00094 0.00000 -0.00474 -0.00508 2.14084 A31 1.80442 -0.00275 0.00000 -0.01371 -0.01336 1.79106 A32 1.85348 0.00751 0.00000 0.00642 0.00626 1.85974 A33 1.66868 -0.00335 0.00000 -0.04082 -0.04040 1.62828 A34 1.88799 -0.00595 0.00000 -0.00081 -0.00086 1.88712 A35 2.03675 0.00398 0.00000 0.03843 0.03770 2.07446 A36 2.15168 0.00121 0.00000 -0.00365 -0.00433 2.14734 A37 1.83216 0.00802 0.00000 0.04028 0.04003 1.87219 A38 2.11699 -0.01366 0.00000 -0.06011 -0.05989 2.05710 A39 1.76112 0.01531 0.00000 0.02356 0.02308 1.78421 A40 1.88520 0.00034 0.00000 0.00298 0.00358 1.88878 A41 1.93199 -0.00381 0.00000 0.00641 0.00540 1.93739 A42 1.92996 -0.00526 0.00000 -0.00774 -0.00802 1.92194 A43 1.87652 0.01060 0.00000 0.02116 0.02077 1.89730 A44 2.17074 -0.00329 0.00000 -0.01211 -0.01260 2.15814 A45 2.22049 -0.00591 0.00000 -0.00031 -0.00069 2.21981 A46 1.96441 -0.01215 0.00000 -0.02652 -0.02653 1.93788 A47 2.10105 0.00618 0.00000 0.01377 0.01377 2.11482 A48 2.21769 0.00598 0.00000 0.01271 0.01271 2.23040 D1 1.37465 -0.00066 0.00000 0.03575 0.03564 1.41029 D2 -1.41671 0.00432 0.00000 0.01444 0.01430 -1.40241 D3 3.06590 0.00609 0.00000 0.04857 0.04860 3.11450 D4 -2.78937 -0.00093 0.00000 0.03180 0.03172 -2.75765 D5 0.70245 0.00405 0.00000 0.01049 0.01039 0.71284 D6 -1.09812 0.00581 0.00000 0.04461 0.04469 -1.05343 D7 -0.48321 -0.00627 0.00000 0.01351 0.01327 -0.46994 D8 3.00861 -0.00129 0.00000 -0.00780 -0.00807 3.00055 D9 1.20804 0.00048 0.00000 0.02633 0.02623 1.23427 D10 -1.37477 0.00050 0.00000 -0.03711 -0.03707 -1.41184 D11 1.42009 -0.00423 0.00000 -0.01146 -0.01133 1.40876 D12 -3.06272 -0.00603 0.00000 -0.04593 -0.04585 -3.10857 D13 2.78960 0.00089 0.00000 -0.03274 -0.03274 2.75685 D14 -0.69873 -0.00384 0.00000 -0.00709 -0.00700 -0.70573 D15 1.10164 -0.00563 0.00000 -0.04156 -0.04152 1.06012 D16 0.48302 0.00640 0.00000 -0.01338 -0.01317 0.46985 D17 -3.00531 0.00167 0.00000 0.01227 0.01257 -2.99273 D18 -1.20494 -0.00013 0.00000 -0.02220 -0.02195 -1.22688 D19 -2.67955 0.00027 0.00000 -0.04152 -0.04214 -2.72169 D20 0.31628 0.00418 0.00000 -0.00638 -0.00627 0.31001 D21 0.09906 -0.00349 0.00000 -0.01860 -0.01922 0.07984 D22 3.09489 0.00042 0.00000 0.01655 0.01665 3.11154 D23 2.01158 -0.00564 0.00000 -0.04859 -0.04913 1.96245 D24 -1.27577 -0.00174 0.00000 -0.01344 -0.01326 -1.28904 D25 -0.64416 -0.00140 0.00000 -0.01387 -0.01377 -0.65793 D26 -2.65526 0.00313 0.00000 -0.00394 -0.00394 -2.65920 D27 1.41873 0.00093 0.00000 0.01265 0.01279 1.43151 D28 1.15703 0.00461 0.00000 0.01679 0.01697 1.17400 D29 -0.85407 0.00914 0.00000 0.02672 0.02680 -0.82727 D30 -3.06327 0.00695 0.00000 0.04331 0.04353 -3.01974 D31 -2.84284 -0.00071 0.00000 -0.00017 -0.00018 -2.84302 D32 1.42925 0.00382 0.00000 0.00976 0.00965 1.43889 D33 -0.77995 0.00163 0.00000 0.02635 0.02637 -0.75358 D34 0.00000 -0.00012 0.00000 -0.00087 -0.00090 -0.00090 D35 -2.97989 -0.00588 0.00000 -0.05108 -0.04950 -3.02939 D36 2.97607 0.00562 0.00000 0.04856 0.04694 3.02301 D37 -0.00383 -0.00014 0.00000 -0.00165 -0.00165 -0.00548 D38 -0.31611 -0.00406 0.00000 0.00743 0.00735 -0.30876 D39 2.68320 -0.00009 0.00000 0.04335 0.04405 2.72725 D40 -3.09834 -0.00056 0.00000 -0.01965 -0.01982 -3.11816 D41 -0.09903 0.00340 0.00000 0.01628 0.01688 -0.08216 D42 1.27259 0.00122 0.00000 0.00896 0.00864 1.28123 D43 -2.01129 0.00518 0.00000 0.04489 0.04533 -1.96595 D44 0.64066 0.00190 0.00000 0.01330 0.01324 0.65390 D45 2.62623 -0.00297 0.00000 0.00910 0.00902 2.63526 D46 -1.43926 -0.00053 0.00000 -0.01058 -0.01083 -1.45009 D47 -1.15941 -0.00465 0.00000 -0.01877 -0.01890 -1.17831 D48 0.82616 -0.00951 0.00000 -0.02297 -0.02311 0.80304 D49 3.04385 -0.00708 0.00000 -0.04266 -0.04296 3.00089 D50 2.83994 0.00086 0.00000 -0.00211 -0.00203 2.83792 D51 -1.45767 -0.00400 0.00000 -0.00631 -0.00624 -1.46392 D52 0.76002 -0.00157 0.00000 -0.02600 -0.02609 0.73393 D53 0.00173 -0.00024 0.00000 0.00044 0.00042 0.00215 D54 -1.95876 -0.00509 0.00000 -0.00025 -0.00025 -1.95901 D55 1.80678 -0.00431 0.00000 -0.04147 -0.04206 1.76472 D56 1.96854 0.00507 0.00000 0.00139 0.00151 1.97005 D57 0.00805 0.00021 0.00000 0.00071 0.00083 0.00889 D58 -2.50960 0.00099 0.00000 -0.04051 -0.04098 -2.55057 D59 -1.78976 0.00329 0.00000 0.02900 0.02942 -1.76034 D60 2.53294 -0.00157 0.00000 0.02831 0.02875 2.56169 D61 0.01529 -0.00079 0.00000 -0.01290 -0.01306 0.00223 D62 -2.24489 -0.00073 0.00000 -0.00034 0.00012 -2.24477 D63 -0.10695 -0.00274 0.00000 -0.00271 -0.00290 -0.10985 D64 2.02956 -0.00519 0.00000 -0.03001 -0.03032 1.99924 D65 2.10729 0.00047 0.00000 0.00840 0.00861 2.11590 D66 -2.03795 -0.00155 0.00000 0.00602 0.00559 -2.03236 D67 0.09856 -0.00400 0.00000 -0.02128 -0.02183 0.07673 D68 -0.36576 0.00155 0.00000 -0.03872 -0.03814 -0.40390 D69 1.77218 -0.00047 0.00000 -0.04110 -0.04115 1.73103 D70 -2.37450 -0.00291 0.00000 -0.06840 -0.06857 -2.44307 D71 -2.05403 0.00672 0.00000 0.03581 0.03593 -2.01810 D72 1.26399 -0.00077 0.00000 -0.01411 -0.01388 1.25011 D73 -0.12663 0.00446 0.00000 0.02280 0.02320 -0.10343 D74 -3.09180 -0.00303 0.00000 -0.02712 -0.02660 -3.11841 D75 2.34064 0.00455 0.00000 0.08593 0.08567 2.42631 D76 -0.62453 -0.00294 0.00000 0.03601 0.03586 -0.58867 D77 -0.18572 0.00843 0.00000 0.04087 0.04085 -0.14488 D78 2.96484 0.00777 0.00000 0.04490 0.04504 3.00988 D79 -2.11844 -0.00656 0.00000 -0.01790 -0.01811 -2.13655 D80 1.03212 -0.00722 0.00000 -0.01386 -0.01391 1.01820 D81 2.07617 -0.00110 0.00000 -0.02075 -0.02084 2.05534 D82 -1.05645 -0.00177 0.00000 -0.01671 -0.01664 -1.07309 D83 0.19921 -0.00888 0.00000 -0.04232 -0.04222 0.15699 D84 -2.95208 -0.00816 0.00000 -0.04669 -0.04677 -2.99885 D85 -3.12532 -0.00069 0.00000 0.00800 0.00840 -3.11692 D86 0.00658 0.00002 0.00000 0.00362 0.00384 0.01042 Item Value Threshold Converged? Maximum Force 0.091800 0.000450 NO RMS Force 0.014112 0.000300 NO Maximum Displacement 0.112958 0.001800 NO RMS Displacement 0.029629 0.001200 NO Predicted change in Energy=-2.865126D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.946941 -0.042347 -0.752182 2 1 0 3.010305 -0.070096 -0.391247 3 1 0 1.937331 -0.051492 -1.859331 4 6 0 1.276735 -1.201517 -0.017337 5 6 0 0.980747 -0.689007 1.284434 6 1 0 0.861282 -1.342279 2.147483 7 6 0 1.347864 1.166213 -0.036055 8 6 0 1.021867 0.695207 1.272391 9 1 0 0.937168 1.369805 2.123202 10 1 0 1.343310 -2.215188 -0.305359 11 1 0 1.469391 2.168740 -0.343756 12 6 0 -0.584852 -0.695864 -0.945871 13 6 0 -0.549825 0.734158 -0.958043 14 6 0 -1.647708 -1.145993 -0.028360 15 6 0 -1.562176 1.214139 -0.056443 16 1 0 -2.363221 -1.767271 -0.627249 17 1 0 -1.345457 -1.732732 0.872977 18 6 0 -2.282399 0.157954 0.389836 19 1 0 -1.769023 2.271431 0.112294 20 1 0 -3.194737 0.175677 0.984812 21 1 0 -0.290387 1.240670 -1.874101 22 1 0 -0.346564 -1.215628 -1.859804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123293 0.000000 3 H 1.107228 1.818486 0.000000 4 C 1.527367 2.103613 2.269777 0.000000 5 C 2.345103 2.703713 3.347348 1.429994 0.000000 6 H 3.358056 3.561165 4.344948 2.208814 1.088986 7 C 1.527203 2.101983 2.270377 2.368872 2.306579 8 C 2.344919 2.703196 3.347136 2.307795 1.384877 9 H 3.358817 3.562818 4.345226 3.362873 2.223542 10 H 2.298970 2.718027 2.729335 1.055897 2.233411 11 H 2.298646 2.718283 2.728620 3.391504 3.325131 12 C 2.621942 3.691118 2.758811 2.140880 2.724960 13 C 2.622819 3.693590 2.759621 2.822780 3.065412 14 C 3.829290 4.794406 4.171678 2.924991 2.973389 15 C 3.791664 4.761191 4.135067 3.727779 3.447662 16 H 4.644187 5.640114 4.791312 3.733812 3.999913 17 H 4.042083 4.830661 4.590074 2.819706 2.582612 18 C 4.385390 5.354887 4.786308 3.831630 3.487946 19 H 4.461982 5.345866 4.797952 4.621128 4.207058 20 H 5.431532 6.360541 5.871872 4.784875 4.274589 21 H 2.812556 3.848576 2.575389 3.444956 3.913538 22 H 2.804208 3.838942 2.563472 2.455603 3.453305 6 7 8 9 10 6 H 0.000000 7 C 3.361120 0.000000 8 C 2.223268 1.428339 0.000000 9 H 2.713254 2.207377 1.089099 0.000000 10 H 2.647783 3.392111 3.326112 4.349143 0.000000 11 H 4.347795 1.055704 2.232378 2.647157 4.385909 12 C 3.475341 2.833811 3.072021 4.000343 2.537009 13 C 3.993383 2.153591 2.728840 3.479838 3.564913 14 C 3.326838 3.784152 3.494081 4.200005 3.188432 15 C 4.155203 2.910506 2.951672 3.319911 4.501566 16 H 4.275181 4.767283 4.596874 5.319661 3.747348 17 H 2.578084 4.060074 3.414475 4.049590 2.975015 18 C 3.901634 3.791672 3.462040 3.852110 4.388721 19 H 4.911151 3.310363 3.408721 3.490007 5.476387 20 H 4.484114 4.760100 4.258211 4.449102 5.289107 21 H 4.916412 2.463295 3.452529 4.183540 4.131934 22 H 4.187276 3.445331 3.915934 4.919021 2.504216 11 12 13 14 15 11 H 0.000000 12 C 3.576090 0.000000 13 C 2.551981 1.430503 0.000000 14 C 4.561057 1.474484 2.367409 0.000000 15 C 3.191271 2.322575 1.438096 2.361848 0.000000 16 H 5.501043 2.100482 3.107246 1.120988 3.139474 17 H 4.962388 2.227515 3.173517 1.117151 3.097553 18 C 4.319416 2.322667 2.269494 1.509303 1.354036 19 H 3.271980 3.365534 2.235011 3.422468 1.090470 20 H 5.243232 3.361341 3.328986 2.273022 2.197241 21 H 2.509998 2.167599 1.078436 3.308359 2.218565 22 H 4.129169 1.078058 2.157812 2.247668 3.260918 16 17 18 19 20 16 H 0.000000 17 H 1.813205 0.000000 18 C 2.178872 2.164711 0.000000 19 H 4.148628 4.097727 2.192572 0.000000 20 H 2.658046 2.659768 1.089344 2.680696 0.000000 21 H 3.859921 4.183388 3.204029 2.682275 4.212225 22 H 2.427016 2.955212 3.270331 4.251134 4.259068 21 22 21 H 0.000000 22 H 2.456982 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 1.914606 -0.036702 -0.832174 2 1 0 2.992311 -0.061679 -0.516396 3 1 0 1.858357 -0.045544 -1.937937 4 6 0 1.279098 -1.197900 -0.070205 5 6 0 1.036870 -0.686579 1.243096 6 1 0 0.955653 -1.340428 2.110146 7 6 0 1.342998 1.170019 -0.090933 8 6 0 1.073719 0.697745 1.229898 9 1 0 1.023145 1.371859 2.083801 10 1 0 1.336201 -2.211302 -0.361194 11 1 0 1.448746 2.172963 -0.403072 12 6 0 -0.621333 -0.697014 -0.919232 13 6 0 -0.590700 0.733102 -0.932283 14 6 0 -1.643350 -1.150290 0.042083 15 6 0 -1.565433 1.210072 0.011387 16 1 0 -2.381797 -1.773327 -0.526366 17 1 0 -1.301793 -1.736476 0.929637 18 6 0 -2.263356 0.151809 0.487198 19 1 0 -1.767829 2.266751 0.189128 20 1 0 -3.149845 0.166886 1.120111 21 1 0 -0.371475 1.240586 -1.858255 22 1 0 -0.420385 -1.215859 -1.842610 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4059929 1.3491850 1.2555780 Standard basis: VSTO-6G (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A symmetry. There are 52 symmetry adapted basis functions of A symmetry. 52 basis functions, 312 primitive gaussians, 52 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 292.2805177894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 52 RedAO= F EigKep= 0.00D+00 NBF= 52 NBsUse= 52 1.00D-04 EigRej= 0.00D+00 NBFU= 52 Initial guess from the checkpoint file: "TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002351 0.001524 -0.000390 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907790. 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. SCF Done: E(RAM1) = 0.190054592417 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 1.0055 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 0.006274668 0.000029239 0.011131866 2 1 0.008058426 -0.000289727 -0.006785215 3 1 -0.006529639 0.000239440 0.001615617 4 6 -0.019522199 0.044506602 0.000591079 5 6 0.012433461 -0.026862469 -0.003799591 6 1 -0.008044810 0.002026604 0.002072069 7 6 -0.018975798 -0.042532106 0.003198531 8 6 0.014151034 0.026162206 -0.004349789 9 1 -0.008252991 -0.001527952 0.002074760 10 1 0.004861335 -0.021244969 -0.005111101 11 1 0.005572741 0.020909572 -0.005780534 12 6 0.033331944 0.010092145 -0.005561685 13 6 0.027272108 -0.013591770 -0.010802148 14 6 -0.027874217 -0.007801034 0.004018288 15 6 -0.026746636 0.013226297 0.006191636 16 1 -0.004591195 -0.002653232 0.003065358 17 1 0.004253957 0.000611158 -0.002060317 18 6 -0.010649484 -0.001049468 0.019118341 19 1 0.001059960 0.000446346 0.001496215 20 1 0.001770862 -0.000023494 0.002696682 21 1 0.007175871 0.012343625 -0.006376643 22 1 0.004970603 -0.013017013 -0.006643419 ------------------------------------------------------------------- Cartesian Forces: Max 0.044506602 RMS 0.013988528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036038353 RMS 0.005873456 Search for a saddle point. Step number 2 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07520 0.00285 0.00412 0.00735 0.01049 Eigenvalues --- 0.01083 0.01259 0.01446 0.01586 0.01673 Eigenvalues --- 0.02240 0.02778 0.03010 0.03145 0.03313 Eigenvalues --- 0.03858 0.03980 0.04124 0.04219 0.04408 Eigenvalues --- 0.04516 0.04538 0.04734 0.05624 0.06010 Eigenvalues --- 0.06471 0.06570 0.07222 0.07569 0.08006 Eigenvalues --- 0.09793 0.09839 0.09942 0.10344 0.14373 Eigenvalues --- 0.14700 0.17557 0.19858 0.25417 0.28045 Eigenvalues --- 0.31030 0.32577 0.33632 0.33908 0.34833 Eigenvalues --- 0.36837 0.37300 0.37969 0.38766 0.39869 Eigenvalues --- 0.41265 0.43323 0.43569 0.45741 0.50588 Eigenvalues --- 0.50835 0.53403 0.59133 0.68221 0.81851 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 R5 1 -0.58957 -0.58457 0.15214 0.13717 0.13710 D7 D16 D58 D75 D60 1 -0.12460 0.12403 0.11650 -0.11256 -0.10682 RFO step: Lambda0=2.559091273D-04 Lambda=-2.10505443D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03383074 RMS(Int)= 0.00144369 Iteration 2 RMS(Cart)= 0.00134360 RMS(Int)= 0.00068623 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00068622 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12272 0.00546 0.00000 0.00688 0.00688 2.12960 R2 2.09236 -0.00156 0.00000 0.00150 0.00150 2.09385 R3 2.88630 -0.00283 0.00000 -0.01429 -0.01371 2.87260 R4 2.88599 -0.00295 0.00000 -0.01623 -0.01575 2.87024 R5 2.70230 -0.00701 0.00000 -0.02799 -0.02796 2.67434 R6 1.99536 0.02210 0.00000 0.05022 0.05022 2.04558 R7 4.04568 -0.00774 0.00000 -0.03210 -0.03208 4.01359 R8 2.05788 0.00131 0.00000 0.00026 0.00026 2.05814 R9 2.61704 0.01254 0.00000 0.04268 0.04270 2.65974 R10 2.69917 -0.00729 0.00000 -0.03082 -0.03084 2.66833 R11 1.99499 0.02218 0.00000 0.04986 0.04986 2.04485 R12 4.06970 -0.00595 0.00000 0.00785 0.00753 4.07722 R13 2.05810 0.00132 0.00000 0.00037 0.00037 2.05846 R14 2.70326 0.00050 0.00000 -0.01876 -0.01927 2.68398 R15 2.78637 0.03408 0.00000 0.05922 0.05929 2.84566 R16 2.03723 0.01301 0.00000 0.02701 0.02701 2.06424 R17 2.71761 0.03604 0.00000 0.05542 0.05547 2.77308 R18 2.03795 0.01294 0.00000 0.02630 0.02630 2.06425 R19 2.11836 0.00276 0.00000 -0.00307 -0.00307 2.11529 R20 2.11111 -0.00083 0.00000 0.00079 0.00079 2.11190 R21 2.85217 0.00902 0.00000 0.00243 0.00227 2.85444 R22 2.55876 0.01149 0.00000 0.00379 0.00362 2.56237 R23 2.06069 0.00046 0.00000 -0.00132 -0.00132 2.05937 R24 2.05856 -0.00001 0.00000 -0.00174 -0.00174 2.05682 A1 1.90637 -0.00182 0.00000 -0.01085 -0.01000 1.89637 A2 1.81527 0.00347 0.00000 0.05158 0.05183 1.86710 A3 1.81339 0.00329 0.00000 0.05031 0.05046 1.86385 A4 2.06123 -0.00088 0.00000 -0.02533 -0.02719 2.03404 A5 2.06237 -0.00072 0.00000 -0.02362 -0.02546 2.03691 A6 1.77507 -0.00225 0.00000 -0.02382 -0.02415 1.75092 A7 1.83051 0.00340 0.00000 0.02468 0.02478 1.85528 A8 2.17691 -0.00086 0.00000 -0.01585 -0.01588 2.16103 A9 1.56443 0.00122 0.00000 0.00704 0.00670 1.57113 A10 2.22111 -0.00301 0.00000 -0.01422 -0.01441 2.20670 A11 1.70136 0.00298 0.00000 0.02634 0.02654 1.72790 A12 1.73479 -0.00197 0.00000 -0.01275 -0.01297 1.72183 A13 2.12842 0.00579 0.00000 0.05326 0.05156 2.17997 A14 1.92215 -0.00314 0.00000 -0.01752 -0.01760 1.90454 A15 2.22654 -0.00224 0.00000 -0.02637 -0.02822 2.19833 A16 1.83188 0.00363 0.00000 0.02698 0.02726 1.85914 A17 2.17690 -0.00094 0.00000 -0.01556 -0.01561 2.16129 A18 1.55694 0.00076 0.00000 -0.00471 -0.00504 1.55190 A19 2.22235 -0.00303 0.00000 -0.01182 -0.01202 2.21033 A20 1.69603 0.00279 0.00000 0.01951 0.01976 1.71579 A21 1.73876 -0.00170 0.00000 -0.00988 -0.01011 1.72864 A22 1.92233 -0.00325 0.00000 -0.01778 -0.01794 1.90440 A23 2.22687 -0.00217 0.00000 -0.02695 -0.02878 2.19809 A24 2.12837 0.00583 0.00000 0.05382 0.05211 2.18047 A25 1.79108 -0.00059 0.00000 -0.00340 -0.00338 1.78770 A26 1.85960 0.00333 0.00000 0.01151 0.01150 1.87110 A27 1.63245 -0.00239 0.00000 -0.03407 -0.03395 1.59850 A28 1.90511 -0.00262 0.00000 -0.00855 -0.00849 1.89662 A29 2.05934 0.00281 0.00000 0.05339 0.05338 2.11272 A30 2.14084 -0.00019 0.00000 -0.02575 -0.02616 2.11468 A31 1.79106 -0.00096 0.00000 -0.00751 -0.00740 1.78366 A32 1.85974 0.00328 0.00000 0.01030 0.01020 1.86994 A33 1.62828 -0.00287 0.00000 -0.05082 -0.05023 1.57805 A34 1.88712 -0.00237 0.00000 -0.00237 -0.00245 1.88467 A35 2.07446 0.00297 0.00000 0.05449 0.05401 2.12846 A36 2.14734 -0.00002 0.00000 -0.01912 -0.02012 2.12722 A37 1.87219 0.00498 0.00000 0.04989 0.04985 1.92204 A38 2.05710 -0.00780 0.00000 -0.07507 -0.07473 1.98237 A39 1.78421 0.00599 0.00000 0.01696 0.01584 1.80005 A40 1.88878 0.00027 0.00000 0.00396 0.00475 1.89353 A41 1.93739 -0.00138 0.00000 0.00790 0.00683 1.94421 A42 1.92194 -0.00174 0.00000 -0.00012 -0.00062 1.92132 A43 1.89730 0.00450 0.00000 0.01641 0.01525 1.91255 A44 2.15814 -0.00180 0.00000 -0.01477 -0.01551 2.14262 A45 2.21981 -0.00204 0.00000 0.00736 0.00670 2.22651 A46 1.93788 -0.00458 0.00000 -0.01029 -0.01081 1.92708 A47 2.11482 0.00233 0.00000 0.00522 0.00547 2.12029 A48 2.23040 0.00225 0.00000 0.00507 0.00533 2.23573 D1 1.41029 0.00094 0.00000 0.04870 0.04862 1.45891 D2 -1.40241 0.00278 0.00000 0.06587 0.06589 -1.33651 D3 3.11450 0.00445 0.00000 0.07857 0.07905 -3.08964 D4 -2.75765 0.00075 0.00000 0.05912 0.05843 -2.69922 D5 0.71284 0.00258 0.00000 0.07629 0.07570 0.78855 D6 -1.05343 0.00425 0.00000 0.08900 0.08886 -0.96458 D7 -0.46994 -0.00288 0.00000 -0.01278 -0.01300 -0.48294 D8 3.00055 -0.00104 0.00000 0.00439 0.00427 3.00482 D9 1.23427 0.00063 0.00000 0.01709 0.01743 1.25169 D10 -1.41184 -0.00109 0.00000 -0.05087 -0.05088 -1.46272 D11 1.40876 -0.00259 0.00000 -0.05303 -0.05307 1.35569 D12 -3.10857 -0.00425 0.00000 -0.07034 -0.07059 3.10402 D13 2.75685 -0.00085 0.00000 -0.06141 -0.06084 2.69601 D14 -0.70573 -0.00235 0.00000 -0.06357 -0.06303 -0.76876 D15 1.06012 -0.00401 0.00000 -0.08088 -0.08055 0.97957 D16 0.46985 0.00288 0.00000 0.01161 0.01181 0.48165 D17 -2.99273 0.00137 0.00000 0.00944 0.00961 -2.98312 D18 -1.22688 -0.00029 0.00000 -0.00787 -0.00790 -1.23479 D19 -2.72169 -0.00158 0.00000 -0.06949 -0.07048 -2.79217 D20 0.31001 0.00195 0.00000 0.01248 0.01276 0.32277 D21 0.07984 -0.00288 0.00000 -0.08735 -0.08840 -0.00856 D22 3.11154 0.00064 0.00000 -0.00538 -0.00516 3.10638 D23 1.96245 -0.00412 0.00000 -0.08737 -0.08892 1.87353 D24 -1.28904 -0.00060 0.00000 -0.00540 -0.00568 -1.29472 D25 -0.65793 -0.00100 0.00000 -0.01326 -0.01350 -0.67142 D26 -2.65920 0.00089 0.00000 -0.00670 -0.00698 -2.66617 D27 1.43151 0.00112 0.00000 0.03181 0.03174 1.46326 D28 1.17400 0.00268 0.00000 0.01333 0.01356 1.18756 D29 -0.82727 0.00457 0.00000 0.01989 0.02008 -0.80719 D30 -3.01974 0.00479 0.00000 0.05841 0.05880 -2.96094 D31 -2.84302 -0.00015 0.00000 0.00289 0.00277 -2.84025 D32 1.43889 0.00174 0.00000 0.00945 0.00929 1.44818 D33 -0.75358 0.00196 0.00000 0.04797 0.04801 -0.70557 D34 -0.00090 -0.00011 0.00000 -0.00307 -0.00310 -0.00400 D35 -3.02939 -0.00453 0.00000 -0.09799 -0.09449 -3.12388 D36 3.02301 0.00430 0.00000 0.09109 0.08757 3.11059 D37 -0.00548 -0.00012 0.00000 -0.00384 -0.00381 -0.00929 D38 -0.30876 -0.00181 0.00000 -0.00809 -0.00831 -0.31707 D39 2.72725 0.00175 0.00000 0.07473 0.07583 2.80308 D40 -3.11816 -0.00082 0.00000 -0.00523 -0.00548 -3.12364 D41 -0.08216 0.00274 0.00000 0.07758 0.07866 -0.00350 D42 1.28123 0.00021 0.00000 -0.00420 -0.00410 1.27713 D43 -1.96595 0.00377 0.00000 0.07861 0.08004 -1.88591 D44 0.65390 0.00112 0.00000 0.01423 0.01445 0.66835 D45 2.63526 -0.00069 0.00000 0.01228 0.01237 2.64763 D46 -1.45009 -0.00094 0.00000 -0.02622 -0.02637 -1.47646 D47 -1.17831 -0.00269 0.00000 -0.01275 -0.01279 -1.19110 D48 0.80304 -0.00450 0.00000 -0.01470 -0.01488 0.78817 D49 3.00089 -0.00475 0.00000 -0.05320 -0.05362 2.94727 D50 2.83792 0.00013 0.00000 -0.00358 -0.00333 2.83459 D51 -1.46392 -0.00167 0.00000 -0.00552 -0.00541 -1.46933 D52 0.73393 -0.00193 0.00000 -0.04403 -0.04415 0.68977 D53 0.00215 -0.00005 0.00000 -0.00021 -0.00018 0.00197 D54 -1.95901 -0.00240 0.00000 -0.00748 -0.00736 -1.96637 D55 1.76472 -0.00304 0.00000 -0.04696 -0.04790 1.71681 D56 1.97005 0.00241 0.00000 0.00784 0.00790 1.97795 D57 0.00889 0.00006 0.00000 0.00058 0.00072 0.00961 D58 -2.55057 -0.00059 0.00000 -0.03891 -0.03982 -2.59039 D59 -1.76034 0.00219 0.00000 0.02430 0.02497 -1.73537 D60 2.56169 -0.00016 0.00000 0.01703 0.01779 2.57947 D61 0.00223 -0.00081 0.00000 -0.02246 -0.02276 -0.02053 D62 -2.24477 0.00013 0.00000 -0.00447 -0.00416 -2.24894 D63 -0.10985 -0.00089 0.00000 -0.01089 -0.01144 -0.12129 D64 1.99924 -0.00306 0.00000 -0.04105 -0.04155 1.95770 D65 2.11590 0.00037 0.00000 -0.00228 -0.00194 2.11395 D66 -2.03236 -0.00065 0.00000 -0.00870 -0.00922 -2.04159 D67 0.07673 -0.00282 0.00000 -0.03887 -0.03933 0.03740 D68 -0.40390 -0.00055 0.00000 -0.05211 -0.05125 -0.45515 D69 1.73103 -0.00157 0.00000 -0.05853 -0.05853 1.67250 D70 -2.44307 -0.00373 0.00000 -0.08869 -0.08863 -2.53170 D71 -2.01810 0.00373 0.00000 0.04822 0.04850 -1.96960 D72 1.25011 -0.00134 0.00000 -0.02398 -0.02324 1.22687 D73 -0.10343 0.00311 0.00000 0.04333 0.04362 -0.05981 D74 -3.11841 -0.00196 0.00000 -0.02887 -0.02811 3.13666 D75 2.42631 0.00495 0.00000 0.11522 0.11435 2.54066 D76 -0.58867 -0.00011 0.00000 0.04301 0.04262 -0.54605 D77 -0.14488 0.00525 0.00000 0.06880 0.06888 -0.07599 D78 3.00988 0.00500 0.00000 0.06875 0.06898 3.07886 D79 -2.13655 -0.00300 0.00000 -0.00042 -0.00053 -2.13708 D80 1.01820 -0.00325 0.00000 -0.00047 -0.00043 1.01777 D81 2.05534 -0.00131 0.00000 -0.01036 -0.01050 2.04483 D82 -1.07309 -0.00156 0.00000 -0.01041 -0.01040 -1.08350 D83 0.15699 -0.00549 0.00000 -0.07152 -0.07157 0.08543 D84 -2.99885 -0.00522 0.00000 -0.07148 -0.07168 -3.07053 D85 -3.11692 -0.00015 0.00000 0.00192 0.00254 -3.11439 D86 0.01042 0.00012 0.00000 0.00196 0.00242 0.01283 Item Value Threshold Converged? Maximum Force 0.036038 0.000450 NO RMS Force 0.005873 0.000300 NO Maximum Displacement 0.149050 0.001800 NO RMS Displacement 0.033631 0.001200 NO Predicted change in Energy=-1.295660D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.957164 -0.040068 -0.748924 2 1 0 3.048521 -0.074523 -0.470121 3 1 0 1.873326 -0.044118 -1.853760 4 6 0 1.274496 -1.180783 -0.011715 5 6 0 0.987800 -0.698792 1.287623 6 1 0 0.790724 -1.326340 2.155684 7 6 0 1.356285 1.151199 -0.023126 8 6 0 1.034398 0.707880 1.278282 9 1 0 0.871589 1.358708 2.136463 10 1 0 1.342950 -2.218557 -0.311858 11 1 0 1.480500 2.177257 -0.343587 12 6 0 -0.562985 -0.694561 -0.959457 13 6 0 -0.533179 0.725357 -0.973764 14 6 0 -1.669729 -1.144234 -0.042656 15 6 0 -1.587942 1.209737 -0.075845 16 1 0 -2.405131 -1.772554 -0.606013 17 1 0 -1.309693 -1.726301 0.840822 18 6 0 -2.289628 0.156437 0.410772 19 1 0 -1.774887 2.269391 0.096741 20 1 0 -3.170008 0.173961 1.050525 21 1 0 -0.224416 1.288211 -1.857562 22 1 0 -0.293564 -1.272726 -1.846230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126934 0.000000 3 H 1.108020 1.815617 0.000000 4 C 1.520113 2.140353 2.245826 0.000000 5 C 2.349704 2.779559 3.328820 1.415200 0.000000 6 H 3.384055 3.682328 4.346465 2.225498 1.089121 7 C 1.518866 2.136788 2.246628 2.333444 2.297022 8 C 2.349572 2.779525 3.328512 2.299737 1.407475 9 H 3.385336 3.686117 4.346640 3.350525 2.228753 10 H 2.305234 2.744249 2.717894 1.082473 2.234761 11 H 2.303917 2.746856 2.714672 3.380682 3.342942 12 C 2.612248 3.696874 2.675531 2.123903 2.730260 13 C 2.615002 3.704327 2.675397 2.797606 3.074972 14 C 3.856469 4.856840 4.128389 2.944614 3.005083 15 C 3.818747 4.827170 4.088217 3.729914 3.483673 16 H 4.695908 5.713501 4.780121 3.773995 4.031228 17 H 4.005375 4.841588 4.496902 2.775328 2.556146 18 C 4.406671 5.415270 4.743260 3.830096 3.498831 19 H 4.469558 5.392637 4.739856 4.605887 4.226198 20 H 5.437989 6.406576 5.823887 4.766268 4.255031 21 H 2.784366 3.807119 2.485083 3.427801 3.912779 22 H 2.790932 3.807742 2.490973 2.415101 3.433996 6 7 8 9 10 6 H 0.000000 7 C 3.347428 0.000000 8 C 2.228736 1.412022 0.000000 9 H 2.686334 2.223019 1.089293 0.000000 10 H 2.681374 3.382130 3.344815 4.360422 0.000000 11 H 4.358594 1.082090 2.233503 2.681687 4.398080 12 C 3.454819 2.822613 3.086414 3.982291 2.524784 13 C 3.969335 2.157574 2.743960 3.471026 3.553113 14 C 3.304495 3.798178 3.533767 4.179902 3.209809 15 C 4.131520 2.945281 2.993691 3.311464 4.516529 16 H 4.247300 4.799618 4.640418 5.297440 3.785968 17 H 2.510096 4.016697 3.407546 3.994241 2.933855 18 C 3.838217 3.804011 3.479341 3.796941 4.399819 19 H 4.873488 3.327004 3.424389 3.463184 5.479921 20 H 4.377177 4.753425 4.244288 4.349414 5.286494 21 H 4.896175 2.425395 3.428544 4.142273 4.140442 22 H 4.146549 3.452698 3.930503 4.913641 2.434558 11 12 13 14 15 11 H 0.000000 12 C 3.578054 0.000000 13 C 2.561257 1.420303 0.000000 14 C 4.587680 1.505859 2.377831 0.000000 15 C 3.228485 2.336164 1.467450 2.355626 0.000000 16 H 5.546891 2.163444 3.143088 1.119362 3.137345 17 H 4.942243 2.205236 3.147431 1.117569 3.088369 18 C 4.343574 2.362841 2.307753 1.510502 1.355950 19 H 3.286323 3.371835 2.252079 3.418088 1.089770 20 H 5.252045 3.404545 3.369667 2.276735 2.201017 21 H 2.447296 2.202864 1.092354 3.361488 2.244967 22 H 4.160243 1.092350 2.193387 2.272271 3.312446 16 17 18 19 20 16 H 0.000000 17 H 1.815338 0.000000 18 C 2.183620 2.165621 0.000000 19 H 4.150709 4.090918 2.197304 0.000000 20 H 2.667972 2.667535 1.088422 2.692005 0.000000 21 H 3.961083 4.188841 3.269763 2.680667 4.286612 22 H 2.499336 2.908350 3.334791 4.303027 4.331053 21 22 21 H 0.000000 22 H 2.561895 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 1.927534 -0.046284 -0.818808 2 1 0 3.028512 -0.079563 -0.580651 3 1 0 1.802564 -0.057839 -1.919698 4 6 0 1.272352 -1.181471 -0.048853 5 6 0 1.034494 -0.690409 1.256931 6 1 0 0.869657 -1.311871 2.136020 7 6 0 1.354624 1.150323 -0.079308 8 6 0 1.081295 0.716135 1.236206 9 1 0 0.950862 1.372929 2.095372 10 1 0 1.329138 -2.221321 -0.344210 11 1 0 1.467231 2.174081 -0.411211 12 6 0 -0.598983 -0.700515 -0.930756 13 6 0 -0.569142 0.719252 -0.955908 14 6 0 -1.670965 -1.143163 0.029728 15 6 0 -1.589497 1.210472 -0.022640 16 1 0 -2.427118 -1.774829 -0.501498 17 1 0 -1.278484 -1.719411 0.903145 18 6 0 -2.272990 0.160996 0.497012 19 1 0 -1.769438 2.271406 0.149518 20 1 0 -3.128901 0.183487 1.169003 21 1 0 -0.293309 1.275838 -1.854443 22 1 0 -0.363048 -1.284914 -1.822967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4003265 1.3357518 1.2500699 Standard basis: VSTO-6G (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A symmetry. There are 52 symmetry adapted basis functions of A symmetry. 52 basis functions, 312 primitive gaussians, 52 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 291.8012809537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 52 RedAO= F EigKep= 0.00D+00 NBF= 52 NBsUse= 52 1.00D-04 EigRej= 0.00D+00 NBFU= 52 Initial guess from the checkpoint file: "TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.003707 0.003394 0.001330 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907790. 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. SCF Done: E(RAM1) = 0.176320172447 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005399343 -0.000215438 0.005808079 2 1 0.001296182 -0.000184535 -0.004335456 3 1 -0.003978760 0.000237249 0.000123061 4 6 -0.007340442 0.007725245 -0.002466600 5 6 0.006264300 -0.005599884 0.001839096 6 1 -0.004646706 0.000730891 -0.000266214 7 6 -0.005611721 -0.006304350 -0.001471422 8 6 0.006479291 0.005026140 0.001816734 9 1 -0.004696970 -0.000443154 -0.000293010 10 1 0.003278193 -0.003506444 -0.000246760 11 1 0.002860644 0.003288789 -0.000608486 12 6 0.005901998 0.001891054 -0.003510183 13 6 0.002490556 -0.002436170 -0.004580582 14 6 -0.007393592 -0.001537127 -0.000402722 15 6 -0.006993539 0.002255208 -0.001509797 16 1 -0.000795309 -0.000099343 0.000645433 17 1 0.000992672 -0.000557759 -0.000741518 18 6 0.000716406 0.000082342 0.005196085 19 1 0.000298390 0.000109135 0.000337565 20 1 0.001024293 -0.000022863 0.001375158 21 1 0.002865723 0.003939349 0.001758406 22 1 0.001589049 -0.004378333 0.001533131 ------------------------------------------------------------------- Cartesian Forces: Max 0.007725245 RMS 0.003493925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006504475 RMS 0.001309094 Search for a saddle point. Step number 3 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07516 0.00288 0.00412 0.00735 0.01079 Eigenvalues --- 0.01165 0.01257 0.01442 0.01575 0.01668 Eigenvalues --- 0.02245 0.02776 0.02998 0.03157 0.03309 Eigenvalues --- 0.03851 0.03979 0.04110 0.04148 0.04397 Eigenvalues --- 0.04484 0.04530 0.04714 0.05602 0.05964 Eigenvalues --- 0.06465 0.06547 0.07211 0.07556 0.07957 Eigenvalues --- 0.09694 0.09724 0.09758 0.10324 0.14325 Eigenvalues --- 0.14610 0.17538 0.19817 0.25370 0.28039 Eigenvalues --- 0.30999 0.32574 0.33633 0.33899 0.34830 Eigenvalues --- 0.36834 0.37298 0.37959 0.38754 0.39869 Eigenvalues --- 0.41183 0.43318 0.43558 0.45717 0.50335 Eigenvalues --- 0.50834 0.53246 0.58844 0.68194 0.81326 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R5 R10 1 -0.58951 -0.58531 0.15093 0.13725 0.13686 D7 D16 D58 D75 D60 1 -0.12349 0.12328 0.11937 -0.11113 -0.10922 RFO step: Lambda0=3.770301112D-07 Lambda=-5.03550682D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03140177 RMS(Int)= 0.00091748 Iteration 2 RMS(Cart)= 0.00084762 RMS(Int)= 0.00036284 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00036284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12960 0.00019 0.00000 -0.00769 -0.00769 2.12190 R2 2.09385 0.00018 0.00000 0.00575 0.00575 2.09960 R3 2.87260 0.00033 0.00000 0.00151 0.00178 2.87438 R4 2.87024 0.00035 0.00000 -0.00208 -0.00197 2.86827 R5 2.67434 0.00038 0.00000 0.00620 0.00626 2.68060 R6 2.04558 0.00364 0.00000 0.01449 0.01449 2.06006 R7 4.01359 -0.00110 0.00000 -0.05948 -0.05951 3.95409 R8 2.05814 0.00021 0.00000 -0.00087 -0.00087 2.05727 R9 2.65974 0.00275 0.00000 0.00842 0.00842 2.66816 R10 2.66833 0.00044 0.00000 0.00209 0.00202 2.67036 R11 2.04485 0.00363 0.00000 0.01331 0.01331 2.05817 R12 4.07722 -0.00034 0.00000 0.00848 0.00839 4.08562 R13 2.05846 0.00021 0.00000 -0.00058 -0.00058 2.05789 R14 2.68398 0.00135 0.00000 0.00454 0.00440 2.68839 R15 2.84566 0.00650 0.00000 0.02241 0.02233 2.86799 R16 2.06424 0.00146 0.00000 0.00461 0.00461 2.06885 R17 2.77308 0.00607 0.00000 0.01549 0.01563 2.78871 R18 2.06425 0.00142 0.00000 0.00270 0.00270 2.06695 R19 2.11529 0.00025 0.00000 -0.00115 -0.00115 2.11414 R20 2.11190 0.00002 0.00000 0.00073 0.00073 2.11263 R21 2.85444 0.00151 0.00000 -0.00389 -0.00404 2.85040 R22 2.56237 0.00165 0.00000 -0.00079 -0.00080 2.56158 R23 2.05937 0.00011 0.00000 -0.00014 -0.00014 2.05923 R24 2.05682 -0.00002 0.00000 0.00030 0.00030 2.05712 A1 1.89637 -0.00050 0.00000 0.00189 0.00279 1.89916 A2 1.86710 0.00131 0.00000 0.03789 0.03759 1.90469 A3 1.86385 0.00130 0.00000 0.03925 0.03892 1.90278 A4 2.03404 -0.00069 0.00000 -0.03069 -0.03190 2.00214 A5 2.03691 -0.00067 0.00000 -0.03038 -0.03155 2.00536 A6 1.75092 -0.00040 0.00000 -0.00775 -0.00802 1.74290 A7 1.85528 0.00068 0.00000 0.00641 0.00646 1.86175 A8 2.16103 -0.00024 0.00000 -0.01507 -0.01575 2.14529 A9 1.57113 0.00023 0.00000 0.00835 0.00833 1.57945 A10 2.20670 -0.00061 0.00000 -0.01092 -0.01190 2.19480 A11 1.72790 0.00079 0.00000 0.01442 0.01451 1.74241 A12 1.72183 -0.00039 0.00000 0.02807 0.02828 1.75011 A13 2.17997 0.00134 0.00000 0.01028 0.00881 2.18878 A14 1.90454 -0.00063 0.00000 -0.00543 -0.00540 1.89914 A15 2.19833 -0.00066 0.00000 -0.00287 -0.00431 2.19402 A16 1.85914 0.00068 0.00000 0.00957 0.00982 1.86896 A17 2.16129 -0.00021 0.00000 -0.01054 -0.01057 2.15072 A18 1.55190 -0.00004 0.00000 -0.01168 -0.01167 1.54023 A19 2.21033 -0.00053 0.00000 -0.00476 -0.00513 2.20520 A20 1.71579 0.00062 0.00000 0.00258 0.00272 1.71851 A21 1.72864 -0.00030 0.00000 0.02229 0.02225 1.75090 A22 1.90440 -0.00065 0.00000 -0.00482 -0.00492 1.89948 A23 2.19809 -0.00065 0.00000 -0.00415 -0.00553 2.19257 A24 2.18047 0.00134 0.00000 0.01057 0.00915 2.18962 A25 1.78770 -0.00016 0.00000 0.00230 0.00222 1.78992 A26 1.87110 0.00076 0.00000 0.00325 0.00328 1.87438 A27 1.59850 -0.00094 0.00000 -0.01428 -0.01439 1.58411 A28 1.89662 -0.00062 0.00000 -0.00495 -0.00504 1.89158 A29 2.11272 0.00140 0.00000 0.03261 0.03270 2.14542 A30 2.11468 -0.00047 0.00000 -0.02071 -0.02068 2.09400 A31 1.78366 -0.00016 0.00000 -0.00460 -0.00464 1.77901 A32 1.86994 0.00072 0.00000 -0.00497 -0.00493 1.86501 A33 1.57805 -0.00135 0.00000 -0.03470 -0.03439 1.54366 A34 1.88467 -0.00055 0.00000 -0.00158 -0.00181 1.88286 A35 2.12846 0.00143 0.00000 0.03583 0.03555 2.16402 A36 2.12722 -0.00031 0.00000 -0.00712 -0.00793 2.11929 A37 1.92204 0.00150 0.00000 0.01295 0.01313 1.93517 A38 1.98237 -0.00209 0.00000 -0.02355 -0.02336 1.95901 A39 1.80005 0.00077 0.00000 0.00484 0.00413 1.80417 A40 1.89353 -0.00001 0.00000 -0.00329 -0.00337 1.89017 A41 1.94421 0.00014 0.00000 0.00155 0.00169 1.94590 A42 1.92132 -0.00028 0.00000 0.00801 0.00819 1.92951 A43 1.91255 0.00087 0.00000 0.00526 0.00462 1.91717 A44 2.14262 -0.00043 0.00000 -0.00426 -0.00442 2.13821 A45 2.22651 -0.00033 0.00000 0.00139 0.00123 2.22774 A46 1.92708 -0.00027 0.00000 0.00206 0.00148 1.92856 A47 2.12029 0.00013 0.00000 -0.00103 -0.00075 2.11954 A48 2.23573 0.00014 0.00000 -0.00093 -0.00066 2.23507 D1 1.45891 0.00107 0.00000 0.04742 0.04764 1.50655 D2 -1.33651 0.00165 0.00000 0.10304 0.10317 -1.23334 D3 -3.08964 0.00200 0.00000 0.06525 0.06566 -3.02398 D4 -2.69922 0.00098 0.00000 0.05879 0.05838 -2.64084 D5 0.78855 0.00156 0.00000 0.11442 0.11391 0.90245 D6 -0.96458 0.00190 0.00000 0.07662 0.07640 -0.88818 D7 -0.48294 -0.00060 0.00000 -0.00425 -0.00424 -0.48718 D8 3.00482 -0.00002 0.00000 0.05137 0.05129 3.05611 D9 1.25169 0.00033 0.00000 0.01358 0.01378 1.26548 D10 -1.46272 -0.00114 0.00000 -0.04854 -0.04875 -1.51148 D11 1.35569 -0.00138 0.00000 -0.06594 -0.06618 1.28951 D12 3.10402 -0.00179 0.00000 -0.04799 -0.04826 3.05576 D13 2.69601 -0.00105 0.00000 -0.06132 -0.06090 2.63512 D14 -0.76876 -0.00129 0.00000 -0.07872 -0.07832 -0.84708 D15 0.97957 -0.00170 0.00000 -0.06077 -0.06040 0.91917 D16 0.48165 0.00054 0.00000 0.00205 0.00207 0.48372 D17 -2.98312 0.00030 0.00000 -0.01535 -0.01536 -2.99847 D18 -1.23479 -0.00011 0.00000 0.00259 0.00256 -1.23223 D19 -2.79217 -0.00158 0.00000 -0.07105 -0.07117 -2.86334 D20 0.32277 0.00044 0.00000 0.00653 0.00659 0.32936 D21 -0.00856 -0.00207 0.00000 -0.12950 -0.12955 -0.13811 D22 3.10638 -0.00006 0.00000 -0.05192 -0.05180 3.05459 D23 1.87353 -0.00217 0.00000 -0.08530 -0.08559 1.78794 D24 -1.29472 -0.00016 0.00000 -0.00772 -0.00783 -1.30255 D25 -0.67142 -0.00023 0.00000 -0.00427 -0.00443 -0.67585 D26 -2.66617 0.00025 0.00000 -0.00100 -0.00104 -2.66721 D27 1.46326 0.00093 0.00000 0.02602 0.02589 1.48915 D28 1.18756 0.00054 0.00000 0.00429 0.00438 1.19194 D29 -0.80719 0.00101 0.00000 0.00756 0.00777 -0.79942 D30 -2.96094 0.00170 0.00000 0.03458 0.03470 -2.92625 D31 -2.84025 0.00002 0.00000 0.00660 0.00662 -2.83363 D32 1.44818 0.00049 0.00000 0.00987 0.01001 1.45819 D33 -0.70557 0.00118 0.00000 0.03689 0.03694 -0.66863 D34 -0.00400 -0.00009 0.00000 -0.00497 -0.00497 -0.00898 D35 -3.12388 -0.00215 0.00000 -0.08394 -0.08334 3.07596 D36 3.11059 0.00200 0.00000 0.07389 0.07333 -3.09927 D37 -0.00929 -0.00007 0.00000 -0.00509 -0.00504 -0.01433 D38 -0.31707 -0.00030 0.00000 0.00065 0.00060 -0.31646 D39 2.80308 0.00171 0.00000 0.07842 0.07858 2.88166 D40 -3.12364 -0.00013 0.00000 0.01996 0.01990 -3.10375 D41 -0.00350 0.00188 0.00000 0.09773 0.09788 0.09438 D42 1.27713 -0.00005 0.00000 -0.00943 -0.00939 1.26773 D43 -1.88591 0.00196 0.00000 0.06834 0.06859 -1.81733 D44 0.66835 0.00022 0.00000 0.00583 0.00604 0.67439 D45 2.64763 -0.00020 0.00000 0.00026 0.00027 2.64789 D46 -1.47646 -0.00088 0.00000 -0.02144 -0.02141 -1.49787 D47 -1.19110 -0.00048 0.00000 -0.00219 -0.00223 -1.19333 D48 0.78817 -0.00090 0.00000 -0.00775 -0.00800 0.78017 D49 2.94727 -0.00158 0.00000 -0.02945 -0.02968 2.91759 D50 2.83459 -0.00002 0.00000 -0.00509 -0.00505 2.82954 D51 -1.46933 -0.00044 0.00000 -0.01065 -0.01082 -1.48014 D52 0.68977 -0.00112 0.00000 -0.03235 -0.03250 0.65728 D53 0.00197 0.00000 0.00000 -0.00019 -0.00017 0.00180 D54 -1.96637 -0.00052 0.00000 0.00797 0.00801 -1.95835 D55 1.71681 -0.00131 0.00000 -0.03445 -0.03500 1.68181 D56 1.97795 0.00054 0.00000 0.00262 0.00258 1.98053 D57 0.00961 0.00002 0.00000 0.01078 0.01077 0.02038 D58 -2.59039 -0.00077 0.00000 -0.03163 -0.03225 -2.62264 D59 -1.73537 0.00079 0.00000 0.00503 0.00522 -1.73015 D60 2.57947 0.00027 0.00000 0.01319 0.01341 2.59289 D61 -0.02053 -0.00052 0.00000 -0.02922 -0.02960 -0.05014 D62 -2.24894 0.00000 0.00000 -0.03065 -0.03080 -2.27973 D63 -0.12129 -0.00038 0.00000 -0.04188 -0.04194 -0.16323 D64 1.95770 -0.00129 0.00000 -0.04120 -0.04139 1.91631 D65 2.11395 0.00011 0.00000 -0.03259 -0.03260 2.08135 D66 -2.04159 -0.00027 0.00000 -0.04382 -0.04374 -2.08533 D67 0.03740 -0.00118 0.00000 -0.04314 -0.04319 -0.00579 D68 -0.45515 -0.00087 0.00000 -0.05573 -0.05569 -0.51084 D69 1.67250 -0.00124 0.00000 -0.06696 -0.06683 1.60566 D70 -2.53170 -0.00216 0.00000 -0.06628 -0.06628 -2.59798 D71 -1.96960 0.00141 0.00000 0.03901 0.03905 -1.93055 D72 1.22687 -0.00060 0.00000 -0.00463 -0.00444 1.22243 D73 -0.05981 0.00131 0.00000 0.03082 0.03076 -0.02905 D74 3.13666 -0.00070 0.00000 -0.01283 -0.01273 3.12394 D75 2.54066 0.00275 0.00000 0.08928 0.08867 2.62933 D76 -0.54605 0.00074 0.00000 0.04563 0.04518 -0.50087 D77 -0.07599 0.00204 0.00000 0.06350 0.06359 -0.01241 D78 3.07886 0.00186 0.00000 0.05585 0.05586 3.13472 D79 -2.13708 -0.00022 0.00000 0.04481 0.04493 -2.09215 D80 1.01777 -0.00041 0.00000 0.03715 0.03720 1.05497 D81 2.04483 -0.00011 0.00000 0.04258 0.04254 2.08737 D82 -1.08350 -0.00029 0.00000 0.03492 0.03481 -1.04869 D83 0.08543 -0.00211 0.00000 -0.05979 -0.05991 0.02552 D84 -3.07053 -0.00192 0.00000 -0.05150 -0.05153 -3.12206 D85 -3.11439 0.00001 0.00000 -0.01370 -0.01382 -3.12821 D86 0.01283 0.00021 0.00000 -0.00541 -0.00544 0.00739 Item Value Threshold Converged? Maximum Force 0.006504 0.000450 NO RMS Force 0.001309 0.000300 NO Maximum Displacement 0.160698 0.001800 NO RMS Displacement 0.031369 0.001200 NO Predicted change in Energy=-3.052327D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.957454 -0.036667 -0.748182 2 1 0 3.058875 -0.083098 -0.534791 3 1 0 1.805509 -0.034170 -1.848803 4 6 0 1.258924 -1.169897 -0.012343 5 6 0 0.974221 -0.693034 1.292926 6 1 0 0.705686 -1.313218 2.146416 7 6 0 1.361876 1.153362 -0.018179 8 6 0 1.030364 0.717753 1.284579 9 1 0 0.799830 1.366742 2.128120 10 1 0 1.364309 -2.216300 -0.299283 11 1 0 1.512248 2.184379 -0.335364 12 6 0 -0.544131 -0.701441 -0.965096 13 6 0 -0.521763 0.720842 -0.987275 14 6 0 -1.669937 -1.148128 -0.050561 15 6 0 -1.586856 1.204808 -0.087772 16 1 0 -2.422797 -1.755652 -0.612461 17 1 0 -1.299293 -1.757376 0.810404 18 6 0 -2.260710 0.151669 0.435940 19 1 0 -1.769967 2.264881 0.085875 20 1 0 -3.108795 0.169787 1.118162 21 1 0 -0.184066 1.313816 -1.842087 22 1 0 -0.264388 -1.314478 -1.827934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122863 0.000000 3 H 1.111063 1.816576 0.000000 4 C 1.521057 2.166543 2.227379 0.000000 5 C 2.358747 2.838724 3.315962 1.418513 0.000000 6 H 3.402235 3.773534 4.336743 2.233126 1.088661 7 C 1.517823 2.162297 2.226708 2.325546 2.297488 8 C 2.358127 2.840128 3.314260 2.301623 1.411929 9 H 3.403345 3.781060 4.334727 3.350654 2.229493 10 H 2.303071 2.734515 2.712446 1.090138 2.237775 11 H 2.302536 2.751960 2.701567 3.379302 3.349673 12 C 2.597480 3.680919 2.597497 2.092414 2.721053 13 C 2.603363 3.697571 2.593929 2.774208 3.071861 14 C 3.857458 4.871389 4.068574 2.929191 3.000606 15 C 3.813074 4.841626 4.018014 3.707206 3.473795 16 H 4.707433 5.731684 4.729758 3.776019 4.037250 17 H 3.999553 4.858640 4.436283 2.750730 2.556270 18 C 4.385262 5.412525 4.667839 3.786201 3.451483 19 H 4.459421 5.405178 4.670401 4.580560 4.211509 20 H 5.403031 6.390334 5.744116 4.706354 4.176844 21 H 2.757996 3.765244 2.403232 3.405733 3.898383 22 H 2.781231 3.772611 2.433947 2.374396 3.414691 6 7 8 9 10 6 H 0.000000 7 C 3.346650 0.000000 8 C 2.230027 1.413093 0.000000 9 H 2.681675 2.228906 1.088987 0.000000 10 H 2.689012 3.381368 3.350942 4.364529 0.000000 11 H 4.363824 1.089135 2.237726 2.691620 4.403314 12 C 3.408492 2.823085 3.090984 3.956210 2.525915 13 C 3.932435 2.162016 2.751441 3.445211 3.557724 14 C 3.239991 3.806546 3.543407 4.143786 3.226376 15 C 4.072812 2.950001 2.995064 3.260778 4.523062 16 H 4.194586 4.810330 4.651969 5.257894 3.827851 17 H 2.449927 4.029983 3.431968 3.987832 2.921778 18 C 3.724397 3.785861 3.445549 3.702267 4.391879 19 H 4.814300 3.324867 3.416482 3.403128 5.482064 20 H 4.219820 4.716523 4.178589 4.210709 5.264145 21 H 4.858099 2.396315 3.406783 4.090648 4.152040 22 H 4.091027 3.465571 3.936252 4.896106 2.408882 11 12 13 14 15 11 H 0.000000 12 C 3.599058 0.000000 13 C 2.589233 1.422632 0.000000 14 C 4.616602 1.517677 2.385117 0.000000 15 C 3.259648 2.343237 1.475721 2.354696 0.000000 16 H 5.575411 2.182911 3.144430 1.118756 3.120643 17 H 4.975437 2.199470 3.158760 1.117953 3.108688 18 C 4.354541 2.374310 2.318067 1.508367 1.355527 19 H 3.310114 3.377319 2.256927 3.417200 1.089697 20 H 5.246461 3.417091 3.380720 2.274451 2.200419 21 H 2.430139 2.227111 1.093783 3.388000 2.248849 22 H 4.198357 1.094787 2.217087 2.272068 3.335248 16 17 18 19 20 16 H 0.000000 17 H 1.812955 0.000000 18 C 2.182496 2.170023 0.000000 19 H 4.132620 4.114004 2.197508 0.000000 20 H 2.678239 2.661385 1.088579 2.692118 0.000000 21 H 3.993185 4.208522 3.294304 2.671449 4.315776 22 H 2.516095 2.868451 3.355594 4.329115 4.355821 21 22 21 H 0.000000 22 H 2.629559 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 1.930816 -0.070884 -0.803803 2 1 0 3.037730 -0.123828 -0.622806 3 1 0 1.745595 -0.088777 -1.899172 4 6 0 1.244560 -1.182384 -0.024550 5 6 0 1.003954 -0.676914 1.278825 6 1 0 0.755748 -1.277358 2.152349 7 6 0 1.368585 1.139183 -0.080324 8 6 0 1.072751 0.732813 1.240349 9 1 0 0.873862 1.400660 2.077198 10 1 0 1.331596 -2.235264 -0.293382 11 1 0 1.518717 2.162174 -0.422618 12 6 0 -0.582185 -0.715355 -0.931788 13 6 0 -0.547460 0.705920 -0.983301 14 6 0 -1.683790 -1.132752 0.025077 15 6 0 -1.580305 1.218055 -0.062051 16 1 0 -2.458881 -1.743936 -0.501519 17 1 0 -1.292810 -1.728362 0.886589 18 6 0 -2.247597 0.182170 0.502855 19 1 0 -1.748339 2.283109 0.095627 20 1 0 -3.074402 0.222131 1.209820 21 1 0 -0.230418 1.278459 -1.859682 22 1 0 -0.334369 -1.348124 -1.790129 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3871634 1.3442224 1.2608295 Standard basis: VSTO-6G (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A symmetry. There are 52 symmetry adapted basis functions of A symmetry. 52 basis functions, 312 primitive gaussians, 52 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 291.9737757559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 52 RedAO= F EigKep= 0.00D+00 NBF= 52 NBsUse= 52 1.00D-04 EigRej= 0.00D+00 NBFU= 52 Initial guess from the checkpoint file: "TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.007164 0.004036 0.003906 Ang= 1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907790. 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. SCF Done: E(RAM1) = 0.173066398608 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 1.0051 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 0.000717358 -0.000143509 0.002997528 2 1 0.000274939 -0.000128812 -0.001847924 3 1 -0.000675904 0.000122652 -0.000093089 4 6 -0.003296389 0.001114976 -0.000737075 5 6 0.002636751 0.001768881 -0.000794310 6 1 -0.001683820 0.000289410 -0.000156373 7 6 -0.002146019 -0.000102108 -0.000208604 8 6 0.002307700 -0.002074025 -0.000863278 9 1 -0.001632995 -0.000142612 -0.000176433 10 1 0.001463440 0.000954785 0.000818149 11 1 0.001094415 -0.001102444 0.000651495 12 6 0.000511791 -0.000779255 0.000382208 13 6 -0.002056300 0.000744809 0.000175168 14 6 0.000524359 -0.000119831 -0.000859761 15 6 0.000660032 -0.000656673 -0.002349456 16 1 -0.000109842 0.000689098 -0.000319858 17 1 -0.000066425 -0.000455434 -0.000331566 18 6 0.000507849 0.000099836 0.001076293 19 1 0.000036242 0.000002630 -0.000155012 20 1 0.000527500 0.000032380 0.000575491 21 1 0.000527463 0.000652246 0.001218670 22 1 -0.000122144 -0.000767001 0.000997736 ------------------------------------------------------------------- Cartesian Forces: Max 0.003296389 RMS 0.001129034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002339883 RMS 0.000459358 Search for a saddle point. Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07517 0.00277 0.00401 0.00696 0.01077 Eigenvalues --- 0.01118 0.01255 0.01422 0.01532 0.01663 Eigenvalues --- 0.02238 0.02770 0.02988 0.03159 0.03308 Eigenvalues --- 0.03848 0.03978 0.04044 0.04120 0.04391 Eigenvalues --- 0.04467 0.04527 0.04712 0.05595 0.05949 Eigenvalues --- 0.06455 0.06537 0.07202 0.07538 0.07942 Eigenvalues --- 0.09419 0.09517 0.09603 0.10314 0.14274 Eigenvalues --- 0.14585 0.17529 0.19789 0.25308 0.28032 Eigenvalues --- 0.30949 0.32573 0.33632 0.33885 0.34821 Eigenvalues --- 0.36830 0.37295 0.37952 0.38737 0.39867 Eigenvalues --- 0.41159 0.43313 0.43545 0.45684 0.50327 Eigenvalues --- 0.50834 0.53147 0.58745 0.68129 0.81292 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R5 R10 1 0.58876 0.58693 -0.15128 -0.13747 -0.13628 D16 D7 D58 D60 D75 1 -0.12299 0.12268 -0.12042 0.11062 0.10832 RFO step: Lambda0=3.179315002D-06 Lambda=-1.12230408D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02954124 RMS(Int)= 0.00056484 Iteration 2 RMS(Cart)= 0.00062194 RMS(Int)= 0.00018031 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00018031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12190 -0.00008 0.00000 -0.00241 -0.00241 2.11949 R2 2.09960 0.00018 0.00000 0.00337 0.00337 2.10297 R3 2.87438 -0.00070 0.00000 0.00212 0.00227 2.87665 R4 2.86827 -0.00061 0.00000 -0.00619 -0.00620 2.86207 R5 2.68060 -0.00114 0.00000 0.00238 0.00245 2.68305 R6 2.06006 -0.00099 0.00000 0.00073 0.00073 2.06079 R7 3.95409 -0.00091 0.00000 -0.07549 -0.07552 3.87857 R8 2.05727 0.00013 0.00000 0.00043 0.00043 2.05770 R9 2.66816 -0.00234 0.00000 -0.00345 -0.00340 2.66476 R10 2.67036 -0.00118 0.00000 -0.00769 -0.00773 2.66263 R11 2.05817 -0.00108 0.00000 -0.00185 -0.00185 2.05631 R12 4.08562 -0.00044 0.00000 0.06515 0.06512 4.15074 R13 2.05789 0.00012 0.00000 0.00122 0.00122 2.05910 R14 2.68839 0.00031 0.00000 0.00369 0.00364 2.69203 R15 2.86799 -0.00115 0.00000 0.00384 0.00375 2.87174 R16 2.06885 -0.00039 0.00000 0.00055 0.00055 2.06940 R17 2.78871 -0.00202 0.00000 -0.00593 -0.00579 2.78292 R18 2.06695 -0.00044 0.00000 -0.00355 -0.00355 2.06340 R19 2.11414 -0.00014 0.00000 0.00199 0.00199 2.11614 R20 2.11263 -0.00003 0.00000 -0.00213 -0.00213 2.11050 R21 2.85040 0.00005 0.00000 -0.00195 -0.00209 2.84831 R22 2.56158 0.00001 0.00000 0.00181 0.00181 2.56338 R23 2.05923 -0.00003 0.00000 0.00039 0.00039 2.05961 R24 2.05712 -0.00005 0.00000 -0.00020 -0.00020 2.05692 A1 1.89916 -0.00047 0.00000 -0.01274 -0.01260 1.88656 A2 1.90469 0.00046 0.00000 0.01393 0.01375 1.91844 A3 1.90278 0.00049 0.00000 0.01694 0.01681 1.91959 A4 2.00214 0.00002 0.00000 -0.00704 -0.00717 1.99497 A5 2.00536 0.00001 0.00000 -0.00674 -0.00690 1.99845 A6 1.74290 -0.00042 0.00000 -0.00088 -0.00064 1.74227 A7 1.86175 -0.00005 0.00000 -0.00125 -0.00156 1.86018 A8 2.14529 -0.00019 0.00000 -0.01351 -0.01451 2.13078 A9 1.57945 0.00049 0.00000 0.01839 0.01847 1.59792 A10 2.19480 0.00010 0.00000 -0.01149 -0.01235 2.18245 A11 1.74241 -0.00014 0.00000 0.00913 0.00917 1.75158 A12 1.75011 0.00000 0.00000 0.03188 0.03216 1.78227 A13 2.18878 0.00016 0.00000 0.00047 0.00003 2.18881 A14 1.89914 0.00024 0.00000 -0.00073 -0.00060 1.89854 A15 2.19402 -0.00043 0.00000 -0.00164 -0.00207 2.19195 A16 1.86896 -0.00007 0.00000 0.00556 0.00538 1.87434 A17 2.15072 -0.00013 0.00000 -0.00352 -0.00346 2.14726 A18 1.54023 0.00032 0.00000 -0.01715 -0.01711 1.52311 A19 2.20520 0.00015 0.00000 0.00256 0.00259 2.20778 A20 1.71851 -0.00027 0.00000 -0.01814 -0.01805 1.70046 A21 1.75090 0.00008 0.00000 0.01845 0.01841 1.76930 A22 1.89948 0.00027 0.00000 0.00085 0.00090 1.90038 A23 2.19257 -0.00042 0.00000 -0.00397 -0.00432 2.18825 A24 2.18962 0.00012 0.00000 0.00113 0.00077 2.19039 A25 1.78992 -0.00022 0.00000 0.00843 0.00830 1.79823 A26 1.87438 0.00001 0.00000 -0.00381 -0.00367 1.87070 A27 1.58411 0.00010 0.00000 0.01370 0.01361 1.59772 A28 1.89158 0.00001 0.00000 -0.00410 -0.00424 1.88734 A29 2.14542 0.00041 0.00000 0.00598 0.00586 2.15128 A30 2.09400 -0.00036 0.00000 -0.01260 -0.01253 2.08147 A31 1.77901 -0.00025 0.00000 -0.01073 -0.01082 1.76819 A32 1.86501 -0.00006 0.00000 -0.01578 -0.01571 1.84930 A33 1.54366 -0.00013 0.00000 -0.02116 -0.02087 1.52278 A34 1.88286 0.00011 0.00000 0.00213 0.00177 1.88463 A35 2.16402 0.00041 0.00000 0.01668 0.01628 2.18030 A36 2.11929 -0.00029 0.00000 0.00630 0.00566 2.12494 A37 1.93517 0.00015 0.00000 -0.00696 -0.00685 1.92831 A38 1.95901 -0.00026 0.00000 0.00428 0.00437 1.96337 A39 1.80417 -0.00011 0.00000 0.00166 0.00106 1.80524 A40 1.89017 0.00008 0.00000 -0.00171 -0.00174 1.88842 A41 1.94590 0.00010 0.00000 -0.01108 -0.01088 1.93502 A42 1.92951 0.00003 0.00000 0.01388 0.01397 1.94348 A43 1.91717 0.00025 0.00000 0.00141 0.00121 1.91839 A44 2.13821 -0.00025 0.00000 0.00033 0.00037 2.13857 A45 2.22774 0.00001 0.00000 -0.00156 -0.00152 2.22622 A46 1.92856 -0.00025 0.00000 -0.00068 -0.00109 1.92747 A47 2.11954 0.00017 0.00000 0.00108 0.00127 2.12081 A48 2.23507 0.00008 0.00000 -0.00037 -0.00017 2.23491 D1 1.50655 0.00053 0.00000 0.02749 0.02759 1.53414 D2 -1.23334 0.00083 0.00000 0.09104 0.09094 -1.14240 D3 -3.02398 0.00053 0.00000 0.04259 0.04274 -2.98123 D4 -2.64084 0.00029 0.00000 0.01657 0.01656 -2.62429 D5 0.90245 0.00058 0.00000 0.08012 0.07990 0.98236 D6 -0.88818 0.00029 0.00000 0.03166 0.03171 -0.85647 D7 -0.48718 0.00003 0.00000 0.00419 0.00418 -0.48300 D8 3.05611 0.00032 0.00000 0.06774 0.06753 3.12364 D9 1.26548 0.00002 0.00000 0.01929 0.01934 1.28481 D10 -1.51148 -0.00054 0.00000 -0.02828 -0.02835 -1.53983 D11 1.28951 -0.00065 0.00000 -0.01457 -0.01466 1.27485 D12 3.05576 -0.00035 0.00000 -0.00413 -0.00419 3.05156 D13 2.63512 -0.00031 0.00000 -0.01991 -0.01986 2.61526 D14 -0.84708 -0.00042 0.00000 -0.00620 -0.00617 -0.85325 D15 0.91917 -0.00012 0.00000 0.00424 0.00430 0.92347 D16 0.48372 -0.00006 0.00000 -0.00731 -0.00728 0.47644 D17 -2.99847 -0.00017 0.00000 0.00640 0.00641 -2.99206 D18 -1.23223 0.00013 0.00000 0.01684 0.01688 -1.21535 D19 -2.86334 -0.00048 0.00000 -0.03718 -0.03720 -2.90054 D20 0.32936 0.00014 0.00000 0.00209 0.00205 0.33141 D21 -0.13811 -0.00087 0.00000 -0.10355 -0.10347 -0.24158 D22 3.05459 -0.00026 0.00000 -0.06427 -0.06422 2.99037 D23 1.78794 -0.00094 0.00000 -0.05930 -0.05937 1.72857 D24 -1.30255 -0.00033 0.00000 -0.02002 -0.02012 -1.32266 D25 -0.67585 -0.00019 0.00000 -0.00855 -0.00862 -0.68447 D26 -2.66721 -0.00011 0.00000 -0.00624 -0.00613 -2.67334 D27 1.48915 0.00023 0.00000 0.00287 0.00291 1.49206 D28 1.19194 -0.00016 0.00000 -0.00587 -0.00600 1.18594 D29 -0.79942 -0.00008 0.00000 -0.00356 -0.00351 -0.80293 D30 -2.92625 0.00026 0.00000 0.00555 0.00553 -2.92071 D31 -2.83363 -0.00010 0.00000 -0.00299 -0.00316 -2.83679 D32 1.45819 -0.00003 0.00000 -0.00068 -0.00067 1.45752 D33 -0.66863 0.00031 0.00000 0.00843 0.00837 -0.66026 D34 -0.00898 -0.00006 0.00000 -0.00800 -0.00801 -0.01698 D35 3.07596 -0.00062 0.00000 -0.04522 -0.04512 3.03085 D36 -3.09927 0.00054 0.00000 0.03135 0.03126 -3.06801 D37 -0.01433 -0.00002 0.00000 -0.00587 -0.00585 -0.02018 D38 -0.31646 -0.00003 0.00000 0.00905 0.00909 -0.30738 D39 2.88166 0.00055 0.00000 0.04640 0.04646 2.92812 D40 -3.10375 0.00015 0.00000 -0.00371 -0.00372 -3.10747 D41 0.09438 0.00073 0.00000 0.03364 0.03365 0.12803 D42 1.26773 0.00021 0.00000 -0.01385 -0.01384 1.25389 D43 -1.81733 0.00079 0.00000 0.02350 0.02353 -1.79380 D44 0.67439 0.00011 0.00000 -0.00663 -0.00648 0.66792 D45 2.64789 0.00010 0.00000 -0.01444 -0.01438 2.63351 D46 -1.49787 -0.00025 0.00000 -0.01755 -0.01745 -1.51532 D47 -1.19333 0.00013 0.00000 -0.00950 -0.00958 -1.20292 D48 0.78017 0.00013 0.00000 -0.01730 -0.01749 0.76268 D49 2.91759 -0.00023 0.00000 -0.02042 -0.02055 2.89703 D50 2.82954 0.00004 0.00000 -0.01207 -0.01204 2.81750 D51 -1.48014 0.00004 0.00000 -0.01988 -0.01994 -1.50009 D52 0.65728 -0.00032 0.00000 -0.02299 -0.02301 0.63427 D53 0.00180 0.00002 0.00000 0.00912 0.00908 0.01088 D54 -1.95835 0.00015 0.00000 0.03055 0.03052 -1.92783 D55 1.68181 -0.00019 0.00000 -0.01986 -0.02010 1.66171 D56 1.98053 -0.00006 0.00000 0.00711 0.00710 1.98764 D57 0.02038 0.00007 0.00000 0.02855 0.02854 0.04893 D58 -2.62264 -0.00027 0.00000 -0.02186 -0.02208 -2.64472 D59 -1.73015 -0.00009 0.00000 -0.01563 -0.01567 -1.74582 D60 2.59289 0.00004 0.00000 0.00580 0.00577 2.59865 D61 -0.05014 -0.00031 0.00000 -0.04461 -0.04486 -0.09500 D62 -2.27973 -0.00045 0.00000 -0.05888 -0.05899 -2.33872 D63 -0.16323 -0.00041 0.00000 -0.06305 -0.06307 -0.22630 D64 1.91631 -0.00057 0.00000 -0.04338 -0.04351 1.87280 D65 2.08135 -0.00021 0.00000 -0.06490 -0.06487 2.01648 D66 -2.08533 -0.00018 0.00000 -0.06907 -0.06895 -2.15428 D67 -0.00579 -0.00034 0.00000 -0.04940 -0.04939 -0.05518 D68 -0.51084 -0.00046 0.00000 -0.04995 -0.05006 -0.56090 D69 1.60566 -0.00043 0.00000 -0.05412 -0.05414 1.55152 D70 -2.59798 -0.00059 0.00000 -0.03445 -0.03458 -2.63256 D71 -1.93055 0.00053 0.00000 0.02512 0.02515 -1.90540 D72 1.22243 0.00006 0.00000 0.00950 0.00957 1.23201 D73 -0.02905 0.00027 0.00000 0.00683 0.00676 -0.02229 D74 3.12394 -0.00020 0.00000 -0.00879 -0.00883 3.11511 D75 2.62933 0.00084 0.00000 0.05930 0.05915 2.68847 D76 -0.50087 0.00037 0.00000 0.04367 0.04356 -0.45731 D77 -0.01241 0.00053 0.00000 0.05499 0.05498 0.04258 D78 3.13472 0.00048 0.00000 0.04967 0.04966 -3.09881 D79 -2.09215 0.00036 0.00000 0.06770 0.06772 -2.02444 D80 1.05497 0.00032 0.00000 0.06237 0.06240 1.11737 D81 2.08737 0.00018 0.00000 0.06785 0.06781 2.15519 D82 -1.04869 0.00013 0.00000 0.06252 0.06249 -0.98620 D83 0.02552 -0.00050 0.00000 -0.04004 -0.04000 -0.01448 D84 -3.12206 -0.00045 0.00000 -0.03426 -0.03423 3.12689 D85 -3.12821 0.00000 0.00000 -0.02338 -0.02341 3.13157 D86 0.00739 0.00005 0.00000 -0.01761 -0.01765 -0.01025 Item Value Threshold Converged? Maximum Force 0.002340 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.152588 0.001800 NO RMS Displacement 0.029549 0.001200 NO Predicted change in Energy=-6.358953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.956305 -0.034310 -0.744443 2 1 0 3.059285 -0.106367 -0.554189 3 1 0 1.795438 -0.024853 -1.845559 4 6 0 1.229832 -1.155496 -0.014749 5 6 0 0.943851 -0.671715 1.289102 6 1 0 0.624940 -1.281997 2.132627 7 6 0 1.382432 1.162825 -0.015490 8 6 0 1.024718 0.736056 1.278806 9 1 0 0.760487 1.389224 2.109980 10 1 0 1.372645 -2.204570 -0.276066 11 1 0 1.552667 2.189111 -0.334608 12 6 0 -0.532184 -0.709999 -0.968366 13 6 0 -0.528699 0.714188 -1.000787 14 6 0 -1.662059 -1.159652 -0.057014 15 6 0 -1.578318 1.192334 -0.085146 16 1 0 -2.434911 -1.722890 -0.639629 17 1 0 -1.305558 -1.815029 0.774066 18 6 0 -2.224673 0.136112 0.468631 19 1 0 -1.765118 2.251698 0.090176 20 1 0 -3.037829 0.151395 1.192040 21 1 0 -0.178266 1.319482 -1.839283 22 1 0 -0.258392 -1.330967 -1.827807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121585 0.000000 3 H 1.112846 1.808754 0.000000 4 C 1.522259 2.176825 2.224888 0.000000 5 C 2.359375 2.862238 3.312058 1.419809 0.000000 6 H 3.406873 3.811446 4.333179 2.234529 1.088890 7 C 1.514541 2.170917 2.220429 2.323338 2.293436 8 C 2.356874 2.865137 3.306758 2.300723 1.410129 9 H 3.406488 3.823488 4.326318 3.348187 2.225968 10 H 2.295663 2.706394 2.719049 1.090523 2.232322 11 H 2.296625 2.754511 2.691384 3.375341 3.345357 12 C 2.588295 3.665319 2.580060 2.052450 2.697463 13 C 2.607912 3.707612 2.580975 2.749622 3.054950 14 C 3.851170 4.862888 4.054743 2.892203 2.973361 15 C 3.799064 4.838800 3.995351 3.661006 3.424116 16 H 4.705855 5.727708 4.715236 3.760686 4.030013 17 H 4.014545 4.871924 4.436590 2.735949 2.575319 18 C 4.356738 5.387501 4.641409 3.719612 3.371246 19 H 4.446505 5.408377 4.648367 4.537588 4.162004 20 H 5.359648 6.347485 5.711264 4.623553 4.067027 21 H 2.754600 3.763808 2.388050 3.381890 3.874378 22 H 2.785656 3.758820 2.434022 2.352186 3.405161 6 7 8 9 10 6 H 0.000000 7 C 3.341460 0.000000 8 C 2.227413 1.409005 0.000000 9 H 2.674754 2.226139 1.089631 0.000000 10 H 2.685518 3.377476 3.344542 4.356984 0.000000 11 H 4.358499 1.088154 2.234548 2.691353 4.397757 12 C 3.358910 2.842744 3.092701 3.943850 2.518213 13 C 3.890234 2.196476 2.758646 3.434319 3.558016 14 C 3.168574 3.829432 3.549210 4.130540 3.217027 15 C 3.986875 2.961716 2.973945 3.213620 4.503731 16 H 4.152407 4.825868 4.657880 5.239864 3.855085 17 H 2.420048 4.088557 3.491845 4.039857 2.902979 18 C 3.591687 3.781497 3.402185 3.629807 4.355923 19 H 4.729797 3.332248 3.390162 3.346961 5.462419 20 H 4.044156 4.692529 4.105320 4.099030 5.211352 21 H 4.815486 2.405523 3.392645 4.059902 4.155469 22 H 4.058042 3.492247 3.945884 4.893232 2.414822 11 12 13 14 15 11 H 0.000000 12 C 3.626718 0.000000 13 C 2.636527 1.424560 0.000000 14 C 4.650348 1.519661 2.384636 0.000000 15 C 3.295278 2.343789 1.472658 2.353645 0.000000 16 H 5.594423 2.180456 3.115033 1.119811 3.088646 17 H 5.042989 2.203467 3.185992 1.116828 3.139566 18 C 4.373591 2.376002 2.317259 1.507263 1.356484 19 H 3.345453 3.378208 2.254522 3.416079 1.089901 20 H 5.249342 3.418716 3.379491 2.274143 2.201120 21 H 2.452841 2.236638 1.091907 3.394736 2.247957 22 H 4.230900 1.095080 2.222540 2.266128 3.338580 16 17 18 19 20 16 H 0.000000 17 H 1.811756 0.000000 18 C 2.174472 2.178305 0.000000 19 H 4.096168 4.149357 2.197754 0.000000 20 H 2.689138 2.653731 1.088475 2.691686 0.000000 21 H 3.973367 4.233856 3.303727 2.666447 4.327869 22 H 2.510500 2.846158 3.360388 4.334094 4.363731 21 22 21 H 0.000000 22 H 2.651685 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 1.934163 -0.133570 -0.779524 2 1 0 3.038573 -0.227753 -0.608171 3 1 0 1.749410 -0.179391 -1.875969 4 6 0 1.192369 -1.191330 0.025559 5 6 0 0.949047 -0.628950 1.306333 6 1 0 0.631580 -1.182644 2.188557 7 6 0 1.410745 1.117972 -0.106093 8 6 0 1.069647 0.773156 1.216801 9 1 0 0.842463 1.478190 2.015933 10 1 0 1.299514 -2.256854 -0.180396 11 1 0 1.603010 2.119851 -0.484711 12 6 0 -0.576854 -0.746535 -0.914952 13 6 0 -0.533607 0.673040 -1.025894 14 6 0 -1.698701 -1.112218 0.042704 15 6 0 -1.548785 1.231230 -0.116740 16 1 0 -2.499898 -1.683261 -0.492060 17 1 0 -1.342749 -1.731581 0.901186 18 6 0 -2.212543 0.226350 0.507511 19 1 0 -1.701492 2.303638 0.003701 20 1 0 -3.008802 0.305094 1.245447 21 1 0 -0.184670 1.221097 -1.903468 22 1 0 -0.339823 -1.421254 -1.744272 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3836617 1.3580031 1.2750156 Standard basis: VSTO-6G (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A symmetry. There are 52 symmetry adapted basis functions of A symmetry. 52 basis functions, 312 primitive gaussians, 52 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 292.4026443428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 52 RedAO= F EigKep= 0.00D+00 NBF= 52 NBsUse= 52 1.00D-04 EigRej= 0.00D+00 NBFU= 52 Initial guess from the checkpoint file: "TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 0.018412 0.004173 0.008499 Ang= 2.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907790. 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. SCF Done: E(RAM1) = 0.172434655527 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000757271 -0.000449838 -0.000190477 2 1 0.000148398 -0.000076104 -0.000183549 3 1 -0.000536920 0.000121550 0.000160787 4 6 -0.000559416 -0.000185361 -0.001261547 5 6 0.000041591 0.000726589 0.001031226 6 1 -0.000171928 0.000103899 0.000033624 7 6 -0.001026021 0.001390208 -0.002221223 8 6 -0.000572265 -0.000928190 0.001565006 9 1 -0.000083172 -0.000065512 0.000047563 10 1 -0.000195625 0.000346278 0.000043474 11 1 0.000250881 -0.000464015 0.000193889 12 6 0.000414777 -0.001202906 0.001001129 13 6 -0.000544623 0.001072375 0.001464905 14 6 0.000659946 -0.000527301 -0.000557624 15 6 0.001087547 -0.000644233 -0.001132332 16 1 0.000035587 0.000416914 -0.000164005 17 1 0.000087477 -0.000052644 -0.000026135 18 6 -0.000043155 0.000347596 0.000108243 19 1 0.000057342 -0.000046881 -0.000087547 20 1 0.000128276 0.000030144 0.000092799 21 1 0.000295184 0.000119155 0.000202513 22 1 -0.000231153 -0.000031724 -0.000120718 ------------------------------------------------------------------- Cartesian Forces: Max 0.002221223 RMS 0.000645955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001730832 RMS 0.000290377 Search for a saddle point. Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07525 0.00338 0.00387 0.00672 0.01060 Eigenvalues --- 0.01095 0.01258 0.01421 0.01552 0.01670 Eigenvalues --- 0.02234 0.02768 0.02983 0.03145 0.03306 Eigenvalues --- 0.03845 0.03971 0.04028 0.04119 0.04387 Eigenvalues --- 0.04449 0.04525 0.04716 0.05593 0.05945 Eigenvalues --- 0.06445 0.06532 0.07201 0.07529 0.07943 Eigenvalues --- 0.09200 0.09407 0.09546 0.10311 0.14234 Eigenvalues --- 0.14567 0.17526 0.19773 0.25264 0.28026 Eigenvalues --- 0.30896 0.32574 0.33632 0.33873 0.34812 Eigenvalues --- 0.36830 0.37294 0.37945 0.38718 0.39865 Eigenvalues --- 0.41132 0.43308 0.43537 0.45651 0.50324 Eigenvalues --- 0.50833 0.53046 0.58679 0.68114 0.81251 Eigenvectors required to have negative eigenvalues: R7 R12 R14 R5 R10 1 0.59921 0.57699 -0.15172 -0.13899 -0.13457 D16 D7 D58 D60 R9 1 -0.12221 0.12110 -0.11737 0.11009 0.10040 RFO step: Lambda0=4.165909101D-05 Lambda=-1.01044833D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00981605 RMS(Int)= 0.00005341 Iteration 2 RMS(Cart)= 0.00006466 RMS(Int)= 0.00001152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11949 0.00012 0.00000 -0.00058 -0.00058 2.11891 R2 2.10297 -0.00008 0.00000 0.00032 0.00032 2.10330 R3 2.87665 0.00013 0.00000 -0.00077 -0.00076 2.87589 R4 2.86207 0.00042 0.00000 0.00138 0.00139 2.86345 R5 2.68305 0.00124 0.00000 -0.00025 -0.00025 2.68280 R6 2.06079 -0.00037 0.00000 -0.00052 -0.00052 2.06027 R7 3.87857 -0.00102 0.00000 0.00496 0.00496 3.88353 R8 2.05770 0.00002 0.00000 0.00008 0.00008 2.05778 R9 2.66476 -0.00045 0.00000 0.00041 0.00041 2.66516 R10 2.66263 0.00170 0.00000 0.00114 0.00115 2.66378 R11 2.05631 -0.00046 0.00000 -0.00108 -0.00108 2.05523 R12 4.15074 -0.00114 0.00000 0.01291 0.01291 4.16365 R13 2.05910 0.00002 0.00000 0.00004 0.00004 2.05914 R14 2.69203 0.00058 0.00000 -0.00106 -0.00107 2.69096 R15 2.87174 -0.00103 0.00000 -0.00124 -0.00124 2.87050 R16 2.06940 0.00005 0.00000 0.00004 0.00004 2.06944 R17 2.78292 -0.00173 0.00000 -0.00358 -0.00358 2.77934 R18 2.06340 0.00001 0.00000 -0.00035 -0.00035 2.06306 R19 2.11614 -0.00015 0.00000 0.00029 0.00029 2.11643 R20 2.11050 0.00004 0.00000 -0.00068 -0.00068 2.10982 R21 2.84831 0.00025 0.00000 0.00118 0.00118 2.84949 R22 2.56338 -0.00006 0.00000 0.00061 0.00061 2.56399 R23 2.05961 -0.00007 0.00000 0.00004 0.00004 2.05965 R24 2.05692 -0.00003 0.00000 -0.00028 -0.00028 2.05664 A1 1.88656 0.00009 0.00000 0.00332 0.00333 1.88989 A2 1.91844 0.00002 0.00000 0.00256 0.00255 1.92100 A3 1.91959 0.00011 0.00000 0.00331 0.00331 1.92290 A4 1.99497 -0.00005 0.00000 -0.00365 -0.00367 1.99131 A5 1.99845 -0.00017 0.00000 -0.00602 -0.00603 1.99242 A6 1.74227 0.00000 0.00000 0.00063 0.00062 1.74289 A7 1.86018 0.00010 0.00000 0.00234 0.00234 1.86252 A8 2.13078 -0.00005 0.00000 0.00169 0.00166 2.13244 A9 1.59792 0.00000 0.00000 -0.00282 -0.00283 1.59508 A10 2.18245 0.00000 0.00000 0.00068 0.00066 2.18311 A11 1.75158 0.00007 0.00000 0.00175 0.00176 1.75334 A12 1.78227 -0.00014 0.00000 -0.00758 -0.00757 1.77470 A13 2.18881 0.00008 0.00000 0.00111 0.00111 2.18992 A14 1.89854 0.00007 0.00000 0.00020 0.00019 1.89873 A15 2.19195 -0.00016 0.00000 -0.00169 -0.00169 2.19026 A16 1.87434 -0.00006 0.00000 0.00124 0.00123 1.87557 A17 2.14726 0.00000 0.00000 -0.00141 -0.00140 2.14585 A18 1.52311 -0.00010 0.00000 -0.00407 -0.00408 1.51904 A19 2.20778 0.00006 0.00000 0.00110 0.00110 2.20888 A20 1.70046 -0.00004 0.00000 -0.00511 -0.00510 1.69536 A21 1.76930 0.00012 0.00000 0.00535 0.00535 1.77465 A22 1.90038 -0.00010 0.00000 0.00017 0.00018 1.90055 A23 2.18825 -0.00004 0.00000 -0.00083 -0.00083 2.18742 A24 2.19039 0.00014 0.00000 0.00052 0.00052 2.19091 A25 1.79823 -0.00012 0.00000 -0.00178 -0.00181 1.79642 A26 1.87070 -0.00003 0.00000 -0.00459 -0.00457 1.86613 A27 1.59772 0.00018 0.00000 0.00363 0.00363 1.60135 A28 1.88734 0.00009 0.00000 0.00011 0.00010 1.88744 A29 2.15128 -0.00002 0.00000 0.00123 0.00123 2.15252 A30 2.08147 -0.00010 0.00000 0.00006 0.00006 2.08153 A31 1.76819 0.00019 0.00000 0.00126 0.00125 1.76944 A32 1.84930 -0.00009 0.00000 -0.00471 -0.00470 1.84460 A33 1.52278 -0.00017 0.00000 -0.01128 -0.01126 1.51152 A34 1.88463 0.00003 0.00000 0.00053 0.00051 1.88514 A35 2.18030 0.00000 0.00000 0.00315 0.00310 2.18340 A36 2.12494 0.00000 0.00000 0.00346 0.00338 2.12833 A37 1.92831 0.00000 0.00000 -0.00334 -0.00335 1.92497 A38 1.96337 -0.00001 0.00000 0.00188 0.00189 1.96526 A39 1.80524 -0.00024 0.00000 -0.00070 -0.00074 1.80450 A40 1.88842 0.00011 0.00000 0.00271 0.00271 1.89114 A41 1.93502 0.00001 0.00000 -0.00464 -0.00464 1.93038 A42 1.94348 0.00011 0.00000 0.00373 0.00374 1.94722 A43 1.91839 0.00018 0.00000 0.00048 0.00047 1.91886 A44 2.13857 -0.00018 0.00000 -0.00033 -0.00032 2.13825 A45 2.22622 0.00000 0.00000 -0.00017 -0.00017 2.22605 A46 1.92747 -0.00007 0.00000 -0.00114 -0.00116 1.92631 A47 2.12081 0.00007 0.00000 0.00080 0.00081 2.12163 A48 2.23491 0.00000 0.00000 0.00033 0.00034 2.23525 D1 1.53414 0.00011 0.00000 0.01196 0.01197 1.54611 D2 -1.14240 0.00001 0.00000 0.00254 0.00253 -1.13987 D3 -2.98123 0.00019 0.00000 0.01313 0.01313 -2.96810 D4 -2.62429 0.00021 0.00000 0.01564 0.01564 -2.60865 D5 0.98236 0.00011 0.00000 0.00622 0.00621 0.98856 D6 -0.85647 0.00028 0.00000 0.01681 0.01680 -0.83967 D7 -0.48300 -0.00002 0.00000 0.00699 0.00699 -0.47601 D8 3.12364 -0.00012 0.00000 -0.00243 -0.00244 3.12120 D9 1.28481 0.00006 0.00000 0.00816 0.00816 1.29297 D10 -1.53983 -0.00010 0.00000 -0.01186 -0.01186 -1.55169 D11 1.27485 -0.00009 0.00000 -0.00884 -0.00884 1.26601 D12 3.05156 -0.00002 0.00000 -0.00523 -0.00523 3.04633 D13 2.61526 -0.00018 0.00000 -0.01444 -0.01444 2.60082 D14 -0.85325 -0.00017 0.00000 -0.01142 -0.01142 -0.86466 D15 0.92347 -0.00010 0.00000 -0.00781 -0.00781 0.91566 D16 0.47644 -0.00004 0.00000 -0.00746 -0.00746 0.46898 D17 -2.99206 -0.00003 0.00000 -0.00444 -0.00445 -2.99651 D18 -1.21535 0.00004 0.00000 -0.00083 -0.00083 -1.21618 D19 -2.90054 -0.00007 0.00000 -0.00888 -0.00889 -2.90943 D20 0.33141 0.00004 0.00000 -0.00431 -0.00431 0.32710 D21 -0.24158 0.00002 0.00000 0.00127 0.00126 -0.24032 D22 2.99037 0.00013 0.00000 0.00583 0.00583 2.99621 D23 1.72857 -0.00011 0.00000 -0.00691 -0.00691 1.72165 D24 -1.32266 0.00000 0.00000 -0.00235 -0.00234 -1.32500 D25 -0.68447 -0.00009 0.00000 -0.00935 -0.00934 -0.69381 D26 -2.67334 -0.00012 0.00000 -0.00690 -0.00689 -2.68023 D27 1.49206 -0.00008 0.00000 -0.00732 -0.00731 1.48475 D28 1.18594 0.00002 0.00000 -0.00737 -0.00737 1.17857 D29 -0.80293 -0.00002 0.00000 -0.00492 -0.00492 -0.80785 D30 -2.92071 0.00003 0.00000 -0.00534 -0.00535 -2.92606 D31 -2.83679 -0.00001 0.00000 -0.00901 -0.00902 -2.84581 D32 1.45752 -0.00005 0.00000 -0.00656 -0.00656 1.45096 D33 -0.66026 0.00000 0.00000 -0.00698 -0.00699 -0.66725 D34 -0.01698 -0.00003 0.00000 -0.00022 -0.00023 -0.01721 D35 3.03085 -0.00004 0.00000 -0.00170 -0.00171 3.02914 D36 -3.06801 0.00007 0.00000 0.00417 0.00417 -3.06385 D37 -0.02018 0.00005 0.00000 0.00269 0.00269 -0.01749 D38 -0.30738 0.00006 0.00000 0.00508 0.00508 -0.30230 D39 2.92812 0.00008 0.00000 0.00665 0.00666 2.93477 D40 -3.10747 0.00007 0.00000 0.00253 0.00253 -3.10494 D41 0.12803 0.00009 0.00000 0.00411 0.00410 0.13213 D42 1.25389 -0.00007 0.00000 -0.00065 -0.00066 1.25323 D43 -1.79380 -0.00005 0.00000 0.00092 0.00091 -1.79289 D44 0.66792 -0.00007 0.00000 -0.00722 -0.00722 0.66070 D45 2.63351 0.00001 0.00000 -0.00773 -0.00775 2.62576 D46 -1.51532 -0.00006 0.00000 -0.00817 -0.00815 -1.52347 D47 -1.20292 0.00001 0.00000 -0.00803 -0.00804 -1.21095 D48 0.76268 0.00008 0.00000 -0.00854 -0.00857 0.75411 D49 2.89703 0.00002 0.00000 -0.00897 -0.00897 2.88807 D50 2.81750 -0.00008 0.00000 -0.00912 -0.00912 2.80838 D51 -1.50009 0.00000 0.00000 -0.00963 -0.00966 -1.50974 D52 0.63427 -0.00007 0.00000 -0.01007 -0.01005 0.62422 D53 0.01088 0.00005 0.00000 0.00829 0.00828 0.01916 D54 -1.92783 0.00005 0.00000 0.01278 0.01278 -1.91505 D55 1.66171 -0.00003 0.00000 -0.00406 -0.00408 1.65763 D56 1.98764 -0.00001 0.00000 0.00236 0.00237 1.99001 D57 0.04893 0.00000 0.00000 0.00686 0.00686 0.05579 D58 -2.64472 -0.00008 0.00000 -0.00999 -0.00999 -2.65471 D59 -1.74582 -0.00008 0.00000 0.00459 0.00459 -1.74123 D60 2.59865 -0.00007 0.00000 0.00908 0.00908 2.60774 D61 -0.09500 -0.00015 0.00000 -0.00777 -0.00777 -0.10276 D62 -2.33872 -0.00025 0.00000 -0.02332 -0.02333 -2.36205 D63 -0.22630 -0.00012 0.00000 -0.02092 -0.02093 -0.24723 D64 1.87280 -0.00014 0.00000 -0.01590 -0.01592 1.85688 D65 2.01648 -0.00014 0.00000 -0.01919 -0.01919 1.99730 D66 -2.15428 -0.00001 0.00000 -0.01679 -0.01679 -2.17107 D67 -0.05518 -0.00003 0.00000 -0.01178 -0.01178 -0.06696 D68 -0.56090 -0.00010 0.00000 -0.02177 -0.02177 -0.58266 D69 1.55152 0.00003 0.00000 -0.01938 -0.01937 1.53215 D70 -2.63256 0.00001 0.00000 -0.01436 -0.01436 -2.64692 D71 -1.90540 -0.00012 0.00000 0.00200 0.00201 -1.90339 D72 1.23201 -0.00016 0.00000 -0.00116 -0.00115 1.23085 D73 -0.02229 0.00006 0.00000 0.00159 0.00159 -0.02071 D74 3.11511 0.00003 0.00000 -0.00157 -0.00158 3.11353 D75 2.68847 0.00014 0.00000 0.01772 0.01774 2.70622 D76 -0.45731 0.00011 0.00000 0.01456 0.01458 -0.44273 D77 0.04258 0.00008 0.00000 0.01307 0.01306 0.05563 D78 -3.09881 0.00005 0.00000 0.01244 0.01244 -3.08637 D79 -2.02444 0.00020 0.00000 0.01959 0.01958 -2.00485 D80 1.11737 0.00018 0.00000 0.01897 0.01896 1.13633 D81 2.15519 -0.00002 0.00000 0.01680 0.01679 2.17198 D82 -0.98620 -0.00004 0.00000 0.01617 0.01617 -0.97002 D83 -0.01448 -0.00008 0.00000 -0.00950 -0.00950 -0.02398 D84 3.12689 -0.00006 0.00000 -0.00882 -0.00883 3.11806 D85 3.13157 -0.00004 0.00000 -0.00614 -0.00613 3.12544 D86 -0.01025 -0.00002 0.00000 -0.00546 -0.00546 -0.01571 Item Value Threshold Converged? Maximum Force 0.001731 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.038409 0.001800 NO RMS Displacement 0.009822 0.001200 NO Predicted change in Energy=-3.016419D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.954928 -0.036185 -0.743288 2 1 0 3.058932 -0.111272 -0.562163 3 1 0 1.781206 -0.028276 -1.842636 4 6 0 1.227984 -1.152498 -0.007461 5 6 0 0.937669 -0.662817 1.293080 6 1 0 0.609702 -1.267366 2.137313 7 6 0 1.386801 1.166245 -0.017030 8 6 0 1.022051 0.744916 1.277745 9 1 0 0.754215 1.401282 2.105262 10 1 0 1.364274 -2.202952 -0.265550 11 1 0 1.563239 2.189814 -0.339537 12 6 0 -0.531477 -0.711535 -0.973476 13 6 0 -0.530573 0.712154 -1.002951 14 6 0 -1.660702 -1.165080 -0.064342 15 6 0 -1.573875 1.186740 -0.081300 16 1 0 -2.439867 -1.710839 -0.655420 17 1 0 -1.308204 -1.835354 0.756013 18 6 0 -2.214671 0.128859 0.476545 19 1 0 -1.759763 2.245642 0.097864 20 1 0 -3.017880 0.141860 1.210810 21 1 0 -0.173224 1.322590 -1.834533 22 1 0 -0.254173 -1.331346 -1.832654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121280 0.000000 3 H 1.113017 1.810824 0.000000 4 C 1.521856 2.178122 2.222115 0.000000 5 C 2.360991 2.871565 3.308611 1.419675 0.000000 6 H 3.409296 3.823931 4.329868 2.235066 1.088931 7 C 1.515274 2.173762 2.217041 2.324196 2.294248 8 C 2.359015 2.875274 3.303167 2.300944 1.410343 9 H 3.409144 3.835973 4.322527 3.348111 2.225714 10 H 2.296081 2.708316 2.718501 1.090247 2.232339 11 H 2.295977 2.753481 2.688260 3.375459 3.345785 12 C 2.586754 3.663404 2.563353 2.055076 2.701488 13 C 2.608668 3.709025 2.568584 2.749628 3.052546 14 C 3.848136 4.861408 4.037497 2.889274 2.974289 15 C 3.792918 4.835180 3.979338 3.650740 3.408465 16 H 4.703871 5.727486 4.696589 3.766262 4.037666 17 H 4.016583 4.876671 4.423003 2.735221 2.589832 18 C 4.347504 5.380285 4.622805 3.705134 3.351228 19 H 4.439955 5.404673 4.634080 4.526045 4.142923 20 H 5.345934 6.335231 5.690667 4.602924 4.037405 21 H 2.750657 3.757887 2.375857 3.380479 3.867542 22 H 2.782855 3.752251 2.416786 2.357988 3.411397 6 7 8 9 10 6 H 0.000000 7 C 3.341787 0.000000 8 C 2.226695 1.409611 0.000000 9 H 2.672750 2.227001 1.089650 0.000000 10 H 2.686718 3.378426 3.344967 4.356998 0.000000 11 H 4.358453 1.087582 2.235221 2.693203 4.397893 12 C 3.359799 2.849673 3.098822 3.949131 2.513833 13 C 3.883296 2.203307 2.759219 3.433157 3.554159 14 C 3.164251 3.837263 3.556185 4.138264 3.204394 15 C 3.963949 2.961444 2.963282 3.201107 4.489619 16 H 4.158834 4.829962 4.663983 5.244885 3.855601 17 H 2.430836 4.107340 3.515691 4.068152 2.884590 18 C 3.561556 3.780263 3.390843 3.617467 4.335539 19 H 4.702652 3.328537 3.373838 3.326060 5.448088 20 H 4.000459 4.685954 4.085242 4.076137 5.184694 21 H 4.805872 2.400299 3.383587 4.048249 4.153920 22 H 4.063375 3.496747 3.951479 4.898090 2.415550 11 12 13 14 15 11 H 0.000000 12 C 3.634218 0.000000 13 C 2.647196 1.423994 0.000000 14 C 4.660991 1.519006 2.383734 0.000000 15 C 3.303684 2.342226 1.470766 2.353483 0.000000 16 H 5.598190 2.177549 3.104364 1.119965 3.078233 17 H 5.064325 2.203953 3.191937 1.116470 3.147177 18 C 4.380197 2.375283 2.316318 1.507886 1.356806 19 H 3.352130 3.376589 2.252618 3.416013 1.089920 20 H 5.252079 3.417834 3.378264 2.275090 2.201470 21 H 2.449978 2.237728 1.091723 3.396273 2.248134 22 H 4.234495 1.095102 2.222767 2.265590 3.339103 16 17 18 19 20 16 H 0.000000 17 H 1.813369 0.000000 18 C 2.171762 2.181265 0.000000 19 H 4.084570 4.158315 2.197978 0.000000 20 H 2.692472 2.653150 1.088328 2.692100 0.000000 21 H 3.966064 4.239306 3.306597 2.665200 4.331317 22 H 2.511405 2.840106 3.362760 4.334575 4.367045 21 22 21 H 0.000000 22 H 2.655170 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 1.931651 -0.160855 -0.775387 2 1 0 3.036049 -0.263333 -0.610850 3 1 0 1.734206 -0.224099 -1.868924 4 6 0 1.182289 -1.195180 0.052062 5 6 0 0.937990 -0.604756 1.319814 6 1 0 0.607618 -1.135892 2.211173 7 6 0 1.422196 1.109754 -0.125721 8 6 0 1.071405 0.794362 1.202614 9 1 0 0.845029 1.516781 1.986325 10 1 0 1.275898 -2.265494 -0.133150 11 1 0 1.627347 2.100904 -0.523679 12 6 0 -0.581396 -0.759318 -0.908553 13 6 0 -0.531138 0.657764 -1.039368 14 6 0 -1.705610 -1.106033 0.052337 15 6 0 -1.536630 1.233986 -0.133772 16 1 0 -2.516257 -1.663220 -0.483122 17 1 0 -1.358934 -1.729267 0.911348 18 6 0 -2.201776 0.242212 0.510346 19 1 0 -1.681233 2.308973 -0.026908 20 1 0 -2.987709 0.336314 1.257281 21 1 0 -0.170924 1.194584 -1.919101 22 1 0 -0.344972 -1.447875 -1.726625 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3799939 1.3607367 1.2784499 Standard basis: VSTO-6G (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A symmetry. There are 52 symmetry adapted basis functions of A symmetry. 52 basis functions, 312 primitive gaussians, 52 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 292.4691179862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 52 RedAO= F EigKep= 0.00D+00 NBF= 52 NBsUse= 52 1.00D-04 EigRej= 0.00D+00 NBFU= 52 Initial guess from the checkpoint file: "TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008494 0.000304 0.002840 Ang= 1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907790. 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. SCF Done: E(RAM1) = 0.172404542028 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120103 0.000115675 0.000220472 2 1 0.000016237 0.000010265 -0.000104825 3 1 0.000201126 0.000001115 -0.000049629 4 6 0.000064047 -0.000192298 0.000248744 5 6 -0.000010210 -0.000351613 -0.000264706 6 1 -0.000003438 -0.000005277 -0.000033447 7 6 -0.000028067 -0.000079649 0.000389640 8 6 0.000173347 0.000487814 -0.000585217 9 1 0.000004069 -0.000021660 -0.000012711 10 1 0.000038553 0.000204519 0.000060134 11 1 0.000013796 -0.000157599 0.000078869 12 6 -0.000680681 -0.000002172 0.000187968 13 6 -0.000656290 0.000029907 0.000387852 14 6 0.000282742 -0.000007991 -0.000253238 15 6 0.000505968 -0.000168932 -0.000327250 16 1 0.000015584 0.000066643 0.000007529 17 1 0.000084770 0.000029889 0.000005080 18 6 -0.000001203 0.000005627 -0.000095171 19 1 0.000004512 -0.000013578 0.000002256 20 1 -0.000008493 0.000006382 -0.000015046 21 1 0.000069956 0.000058205 0.000046740 22 1 0.000033781 -0.000015271 0.000105959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680681 RMS 0.000211018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000625271 RMS 0.000097301 Search for a saddle point. Step number 6 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07676 0.00340 0.00386 0.00684 0.01068 Eigenvalues --- 0.01092 0.01258 0.01419 0.01561 0.01688 Eigenvalues --- 0.02271 0.02768 0.02983 0.03179 0.03309 Eigenvalues --- 0.03844 0.03972 0.04023 0.04119 0.04387 Eigenvalues --- 0.04443 0.04526 0.04701 0.05592 0.05941 Eigenvalues --- 0.06442 0.06530 0.07206 0.07543 0.07949 Eigenvalues --- 0.09182 0.09397 0.09534 0.10310 0.14223 Eigenvalues --- 0.14564 0.17526 0.19777 0.25256 0.28028 Eigenvalues --- 0.30881 0.32573 0.33632 0.33874 0.34810 Eigenvalues --- 0.36834 0.37294 0.37945 0.38714 0.39866 Eigenvalues --- 0.41133 0.43307 0.43544 0.45647 0.50324 Eigenvalues --- 0.50833 0.53018 0.58648 0.68107 0.81232 Eigenvectors required to have negative eigenvalues: R7 R12 R14 R5 R10 1 0.59478 0.57853 -0.15088 -0.14005 -0.13675 D16 D7 D58 D60 D75 1 -0.12297 0.12183 -0.11978 0.11253 0.10558 RFO step: Lambda0=1.591507003D-06 Lambda=-5.84237077D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00135055 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11891 0.00000 0.00000 0.00011 0.00011 2.11903 R2 2.10330 0.00002 0.00000 0.00007 0.00007 2.10337 R3 2.87589 0.00005 0.00000 0.00024 0.00024 2.87613 R4 2.86345 -0.00007 0.00000 -0.00031 -0.00031 2.86314 R5 2.68280 -0.00037 0.00000 -0.00005 -0.00005 2.68275 R6 2.06027 -0.00021 0.00000 -0.00045 -0.00045 2.05982 R7 3.88353 0.00018 0.00000 -0.00187 -0.00187 3.88166 R8 2.05778 -0.00002 0.00000 -0.00008 -0.00008 2.05771 R9 2.66516 0.00025 0.00000 0.00021 0.00021 2.66537 R10 2.66378 -0.00059 0.00000 -0.00072 -0.00072 2.66306 R11 2.05523 -0.00017 0.00000 -0.00032 -0.00032 2.05491 R12 4.16365 0.00012 0.00000 -0.00265 -0.00265 4.16099 R13 2.05914 -0.00002 0.00000 -0.00003 -0.00003 2.05911 R14 2.69096 0.00000 0.00000 0.00059 0.00059 2.69155 R15 2.87050 -0.00050 0.00000 -0.00087 -0.00087 2.86964 R16 2.06944 -0.00007 0.00000 -0.00013 -0.00013 2.06932 R17 2.77934 -0.00063 0.00000 -0.00104 -0.00104 2.77830 R18 2.06306 0.00002 0.00000 0.00012 0.00012 2.06318 R19 2.11643 -0.00005 0.00000 -0.00010 -0.00010 2.11633 R20 2.10982 0.00001 0.00000 0.00002 0.00002 2.10984 R21 2.84949 -0.00005 0.00000 0.00020 0.00020 2.84969 R22 2.56399 -0.00004 0.00000 0.00008 0.00008 2.56407 R23 2.05965 -0.00001 0.00000 0.00003 0.00003 2.05968 R24 2.05664 0.00000 0.00000 -0.00002 -0.00002 2.05662 A1 1.88989 -0.00009 0.00000 -0.00234 -0.00234 1.88754 A2 1.92100 0.00004 0.00000 0.00025 0.00025 1.92124 A3 1.92290 0.00002 0.00000 0.00029 0.00029 1.92319 A4 1.99131 0.00003 0.00000 0.00115 0.00115 1.99245 A5 1.99242 0.00003 0.00000 0.00097 0.00096 1.99339 A6 1.74289 -0.00002 0.00000 -0.00007 -0.00007 1.74282 A7 1.86252 -0.00003 0.00000 -0.00043 -0.00043 1.86209 A8 2.13244 -0.00001 0.00000 -0.00077 -0.00078 2.13166 A9 1.59508 0.00008 0.00000 0.00136 0.00136 1.59645 A10 2.18311 0.00003 0.00000 -0.00023 -0.00023 2.18288 A11 1.75334 -0.00010 0.00000 -0.00085 -0.00085 1.75248 A12 1.77470 0.00003 0.00000 0.00223 0.00223 1.77693 A13 2.18992 0.00000 0.00000 -0.00020 -0.00020 2.18972 A14 1.89873 -0.00004 0.00000 -0.00011 -0.00011 1.89863 A15 2.19026 0.00005 0.00000 0.00027 0.00027 2.19053 A16 1.87557 0.00004 0.00000 -0.00015 -0.00015 1.87542 A17 2.14585 -0.00003 0.00000 -0.00044 -0.00045 2.14540 A18 1.51904 0.00008 0.00000 0.00148 0.00148 1.52051 A19 2.20888 -0.00002 0.00000 -0.00030 -0.00030 2.20858 A20 1.69536 -0.00008 0.00000 -0.00121 -0.00121 1.69414 A21 1.77465 0.00003 0.00000 0.00216 0.00216 1.77681 A22 1.90055 0.00004 0.00000 0.00005 0.00005 1.90060 A23 2.18742 -0.00003 0.00000 -0.00033 -0.00033 2.18709 A24 2.19091 -0.00001 0.00000 0.00024 0.00024 2.19115 A25 1.79642 -0.00004 0.00000 -0.00053 -0.00053 1.79589 A26 1.86613 0.00000 0.00000 0.00043 0.00043 1.86656 A27 1.60135 -0.00001 0.00000 -0.00024 -0.00024 1.60111 A28 1.88744 0.00005 0.00000 0.00010 0.00010 1.88754 A29 2.15252 0.00001 0.00000 0.00024 0.00024 2.15276 A30 2.08153 -0.00003 0.00000 -0.00012 -0.00012 2.08142 A31 1.76944 0.00001 0.00000 0.00055 0.00055 1.76999 A32 1.84460 -0.00002 0.00000 0.00047 0.00047 1.84507 A33 1.51152 -0.00004 0.00000 -0.00089 -0.00089 1.51063 A34 1.88514 0.00004 0.00000 -0.00004 -0.00004 1.88509 A35 2.18340 0.00001 0.00000 0.00013 0.00013 2.18353 A36 2.12833 -0.00003 0.00000 -0.00009 -0.00009 2.12823 A37 1.92497 0.00001 0.00000 0.00010 0.00010 1.92507 A38 1.96526 -0.00002 0.00000 -0.00036 -0.00036 1.96490 A39 1.80450 -0.00006 0.00000 -0.00012 -0.00012 1.80438 A40 1.89114 0.00003 0.00000 0.00072 0.00072 1.89186 A41 1.93038 0.00001 0.00000 -0.00072 -0.00072 1.92966 A42 1.94722 0.00003 0.00000 0.00030 0.00030 1.94752 A43 1.91886 0.00000 0.00000 0.00007 0.00007 1.91893 A44 2.13825 0.00000 0.00000 0.00021 0.00021 2.13846 A45 2.22605 0.00000 0.00000 -0.00028 -0.00028 2.22577 A46 1.92631 -0.00002 0.00000 -0.00003 -0.00003 1.92628 A47 2.12163 0.00002 0.00000 0.00007 0.00007 2.12170 A48 2.23525 0.00001 0.00000 -0.00004 -0.00004 2.23521 D1 1.54611 0.00004 0.00000 -0.00061 -0.00061 1.54550 D2 -1.13987 0.00005 0.00000 0.00230 0.00230 -1.13758 D3 -2.96810 -0.00004 0.00000 -0.00112 -0.00112 -2.96922 D4 -2.60865 -0.00003 0.00000 -0.00267 -0.00267 -2.61131 D5 0.98856 -0.00002 0.00000 0.00024 0.00024 0.98880 D6 -0.83967 -0.00010 0.00000 -0.00317 -0.00317 -0.84284 D7 -0.47601 0.00001 0.00000 -0.00100 -0.00099 -0.47700 D8 3.12120 0.00002 0.00000 0.00191 0.00191 3.12311 D9 1.29297 -0.00007 0.00000 -0.00150 -0.00150 1.29147 D10 -1.55169 -0.00003 0.00000 0.00091 0.00091 -1.55078 D11 1.26601 -0.00006 0.00000 -0.00178 -0.00178 1.26423 D12 3.04633 0.00003 0.00000 0.00172 0.00172 3.04805 D13 2.60082 0.00005 0.00000 0.00307 0.00307 2.60389 D14 -0.86466 0.00003 0.00000 0.00038 0.00038 -0.86429 D15 0.91566 0.00011 0.00000 0.00388 0.00388 0.91954 D16 0.46898 0.00001 0.00000 0.00126 0.00126 0.47024 D17 -2.99651 -0.00001 0.00000 -0.00143 -0.00143 -2.99794 D18 -1.21618 0.00007 0.00000 0.00207 0.00207 -1.21411 D19 -2.90943 0.00001 0.00000 -0.00001 -0.00001 -2.90944 D20 0.32710 -0.00001 0.00000 0.00043 0.00043 0.32753 D21 -0.24032 -0.00001 0.00000 -0.00321 -0.00321 -0.24353 D22 2.99621 -0.00003 0.00000 -0.00277 -0.00277 2.99344 D23 1.72165 -0.00004 0.00000 -0.00110 -0.00110 1.72055 D24 -1.32500 -0.00006 0.00000 -0.00066 -0.00066 -1.32566 D25 -0.69381 0.00003 0.00000 -0.00041 -0.00041 -0.69422 D26 -2.68023 -0.00001 0.00000 -0.00046 -0.00046 -2.68069 D27 1.48475 0.00003 0.00000 -0.00034 -0.00034 1.48441 D28 1.17857 0.00001 0.00000 -0.00064 -0.00064 1.17793 D29 -0.80785 -0.00003 0.00000 -0.00069 -0.00069 -0.80854 D30 -2.92606 0.00000 0.00000 -0.00057 -0.00057 -2.92663 D31 -2.84581 0.00002 0.00000 -0.00034 -0.00034 -2.84615 D32 1.45096 -0.00003 0.00000 -0.00038 -0.00038 1.45057 D33 -0.66725 0.00001 0.00000 -0.00027 -0.00027 -0.66752 D34 -0.01721 0.00000 0.00000 0.00031 0.00031 -0.01690 D35 3.02914 0.00001 0.00000 -0.00011 -0.00011 3.02904 D36 -3.06385 -0.00001 0.00000 0.00078 0.00078 -3.06307 D37 -0.01749 0.00000 0.00000 0.00037 0.00037 -0.01712 D38 -0.30230 -0.00002 0.00000 -0.00102 -0.00102 -0.30332 D39 2.93477 -0.00003 0.00000 -0.00057 -0.00057 2.93420 D40 -3.10494 0.00001 0.00000 0.00183 0.00183 -3.10311 D41 0.13213 0.00000 0.00000 0.00228 0.00228 0.13441 D42 1.25323 0.00005 0.00000 0.00014 0.00014 1.25336 D43 -1.79289 0.00004 0.00000 0.00059 0.00059 -1.79230 D44 0.66070 0.00001 0.00000 -0.00125 -0.00125 0.65944 D45 2.62576 0.00005 0.00000 -0.00093 -0.00093 2.62483 D46 -1.52347 0.00001 0.00000 -0.00124 -0.00124 -1.52471 D47 -1.21095 -0.00005 0.00000 -0.00129 -0.00129 -1.21225 D48 0.75411 -0.00001 0.00000 -0.00097 -0.00097 0.75314 D49 2.88807 -0.00005 0.00000 -0.00128 -0.00128 2.88679 D50 2.80838 -0.00001 0.00000 -0.00124 -0.00124 2.80714 D51 -1.50974 0.00003 0.00000 -0.00091 -0.00091 -1.51065 D52 0.62422 -0.00001 0.00000 -0.00122 -0.00122 0.62299 D53 0.01916 -0.00001 0.00000 0.00088 0.00088 0.02005 D54 -1.91505 -0.00001 0.00000 0.00014 0.00014 -1.91491 D55 1.65763 -0.00004 0.00000 0.00019 0.00019 1.65782 D56 1.99001 0.00000 0.00000 0.00117 0.00117 1.99117 D57 0.05579 0.00000 0.00000 0.00042 0.00042 0.05621 D58 -2.65471 -0.00003 0.00000 0.00048 0.00048 -2.65424 D59 -1.74123 0.00003 0.00000 0.00148 0.00148 -1.73975 D60 2.60774 0.00003 0.00000 0.00074 0.00074 2.60847 D61 -0.10276 0.00000 0.00000 0.00079 0.00079 -0.10198 D62 -2.36205 -0.00003 0.00000 -0.00149 -0.00149 -2.36353 D63 -0.24723 0.00001 0.00000 -0.00074 -0.00074 -0.24797 D64 1.85688 0.00000 0.00000 -0.00063 -0.00063 1.85625 D65 1.99730 0.00000 0.00000 -0.00113 -0.00113 1.99617 D66 -2.17107 0.00003 0.00000 -0.00037 -0.00037 -2.17145 D67 -0.06696 0.00002 0.00000 -0.00027 -0.00027 -0.06723 D68 -0.58266 -0.00005 0.00000 -0.00156 -0.00156 -0.58422 D69 1.53215 -0.00001 0.00000 -0.00081 -0.00081 1.53134 D70 -2.64692 -0.00002 0.00000 -0.00070 -0.00070 -2.64762 D71 -1.90339 -0.00004 0.00000 -0.00121 -0.00121 -1.90459 D72 1.23085 -0.00003 0.00000 -0.00093 -0.00093 1.22992 D73 -0.02071 -0.00001 0.00000 -0.00040 -0.00040 -0.02111 D74 3.11353 0.00000 0.00000 -0.00013 -0.00013 3.11340 D75 2.70622 0.00003 0.00000 -0.00039 -0.00039 2.70583 D76 -0.44273 0.00004 0.00000 -0.00011 -0.00011 -0.44284 D77 0.05563 -0.00003 0.00000 0.00003 0.00003 0.05566 D78 -3.08637 0.00000 0.00000 0.00020 0.00020 -3.08617 D79 -2.00485 -0.00001 0.00000 0.00032 0.00032 -2.00454 D80 1.13633 0.00002 0.00000 0.00049 0.00049 1.13682 D81 2.17198 -0.00007 0.00000 -0.00032 -0.00032 2.17166 D82 -0.97002 -0.00005 0.00000 -0.00014 -0.00014 -0.97017 D83 -0.02398 0.00003 0.00000 0.00023 0.00023 -0.02374 D84 3.11806 0.00000 0.00000 0.00005 0.00005 3.11811 D85 3.12544 0.00002 0.00000 -0.00006 -0.00006 3.12538 D86 -0.01571 -0.00001 0.00000 -0.00025 -0.00025 -0.01596 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.008268 0.001800 NO RMS Displacement 0.001350 0.001200 NO Predicted change in Energy=-2.125439D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.955440 -0.036384 -0.743307 2 1 0 3.059276 -0.111608 -0.560849 3 1 0 1.785581 -0.028932 -1.843300 4 6 0 1.227053 -1.152326 -0.008087 5 6 0 0.936192 -0.661972 1.292049 6 1 0 0.607142 -1.266124 2.136093 7 6 0 1.386370 1.166280 -0.018522 8 6 0 1.021196 0.745827 1.276004 9 1 0 0.752996 1.402459 2.103172 10 1 0 1.365413 -2.202579 -0.264886 11 1 0 1.564771 2.189423 -0.340720 12 6 0 -0.531953 -0.711790 -0.973021 13 6 0 -0.530794 0.712225 -1.001726 14 6 0 -1.660897 -1.165635 -0.064454 15 6 0 -1.573255 1.186266 -0.079724 16 1 0 -2.440697 -1.709927 -0.655950 17 1 0 -1.308158 -1.836726 0.755143 18 6 0 -2.214407 0.128195 0.477460 19 1 0 -1.758997 2.245051 0.100362 20 1 0 -3.017422 0.141016 1.211921 21 1 0 -0.173724 1.323200 -1.833114 22 1 0 -0.254533 -1.331357 -1.832253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121340 0.000000 3 H 1.113056 1.809369 0.000000 4 C 1.521980 2.178458 2.223056 0.000000 5 C 2.360699 2.871170 3.309474 1.419648 0.000000 6 H 3.408975 3.823528 4.330696 2.234893 1.088891 7 C 1.515108 2.173875 2.217592 2.324097 2.294071 8 C 2.358449 2.874543 3.303725 2.300924 1.410454 9 H 3.408603 3.835144 4.323164 3.347995 2.225614 10 H 2.295521 2.707198 2.718947 1.090009 2.231982 11 H 2.295411 2.752589 2.688420 3.375202 3.345370 12 C 2.587675 3.664291 2.568003 2.054087 2.699718 13 C 2.609321 3.709673 2.573549 2.748436 3.049897 14 C 3.848888 4.861832 4.041608 2.888531 2.972987 15 C 3.793007 4.834905 3.983552 3.649092 3.405153 16 H 4.704721 5.728295 4.700742 3.766038 4.036867 17 H 4.017169 4.876714 4.426199 2.734633 2.589482 18 C 4.347985 5.380271 4.627150 3.703936 3.348760 19 H 4.440018 5.404331 4.638195 4.524426 4.139438 20 H 5.346376 6.335045 5.694918 4.601818 4.035130 21 H 2.751270 3.758938 2.380596 3.379517 3.865161 22 H 2.783296 3.753076 2.420433 2.356848 3.409863 6 7 8 9 10 6 H 0.000000 7 C 3.341579 0.000000 8 C 2.226912 1.409231 0.000000 9 H 2.672769 2.226775 1.089634 0.000000 10 H 2.686377 3.377920 3.344536 4.356495 0.000000 11 H 4.358034 1.087410 2.234557 2.692749 4.397178 12 C 3.357293 2.849242 3.097585 3.947671 2.514737 13 C 3.880035 2.201903 2.756421 3.430005 3.554521 14 C 3.161725 3.837417 3.555860 4.137704 3.205304 15 C 3.959570 2.960325 2.960264 3.197377 4.489357 16 H 4.157137 4.829630 4.663462 5.243985 3.857734 17 H 2.429194 4.108172 3.516640 4.069134 2.884837 18 C 3.557573 3.780107 3.389434 3.615545 4.335746 19 H 4.697995 3.327343 3.370353 3.321343 5.447637 20 H 3.996449 4.685994 4.084157 4.074509 5.184847 21 H 4.803015 2.398179 3.380505 4.044680 4.154443 22 H 4.061343 3.495765 3.950119 4.896573 2.416587 11 12 13 14 15 11 H 0.000000 12 C 3.634982 0.000000 13 C 2.647723 1.424305 0.000000 14 C 4.662368 1.518547 2.383688 0.000000 15 C 3.304793 2.341988 1.470213 2.353583 0.000000 16 H 5.598936 2.177181 3.103887 1.119915 3.077731 17 H 5.066015 2.203299 3.191870 1.116480 3.147341 18 C 4.381811 2.374894 2.315952 1.507993 1.356850 19 H 3.353369 3.376492 2.252251 3.416075 1.089934 20 H 5.253871 3.417428 3.377844 2.275222 2.201479 21 H 2.449479 2.238140 1.091786 3.396195 2.247625 22 H 4.234434 1.095036 2.223134 2.265046 3.338984 16 17 18 19 20 16 H 0.000000 17 H 1.813810 0.000000 18 C 2.171294 2.181584 0.000000 19 H 4.083941 4.158472 2.197880 0.000000 20 H 2.692126 2.653619 1.088316 2.691869 0.000000 21 H 3.965444 4.239239 3.306233 2.664814 4.330868 22 H 2.511238 2.839038 3.362465 4.334640 4.366742 21 22 21 H 0.000000 22 H 2.655787 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 1.933111 -0.163342 -0.773041 2 1 0 3.037137 -0.266147 -0.605829 3 1 0 1.740616 -0.228944 -1.867361 4 6 0 1.180906 -1.195531 0.054724 5 6 0 0.935044 -0.602220 1.320795 6 1 0 0.602389 -1.131286 2.212486 7 6 0 1.422659 1.108765 -0.127488 8 6 0 1.069908 0.796625 1.200693 9 1 0 0.842717 1.520712 1.982605 10 1 0 1.276264 -2.265981 -0.127381 11 1 0 1.630691 2.098673 -0.526570 12 6 0 -0.581079 -0.760726 -0.907370 13 6 0 -0.529675 0.656483 -1.039742 14 6 0 -1.706225 -1.105624 0.052358 15 6 0 -1.534997 1.234170 -0.135788 16 1 0 -2.517185 -1.661827 -0.483543 17 1 0 -1.360578 -1.728487 0.912065 18 6 0 -2.201706 0.243582 0.508631 19 1 0 -1.679000 2.309351 -0.029934 20 1 0 -2.988186 0.339152 1.254785 21 1 0 -0.168514 1.192221 -1.919824 22 1 0 -0.344024 -1.450525 -1.724124 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3812928 1.3615005 1.2787205 Standard basis: VSTO-6G (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A symmetry. There are 52 symmetry adapted basis functions of A symmetry. 52 basis functions, 312 primitive gaussians, 52 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 292.4989047479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 52 RedAO= F EigKep= 0.00D+00 NBF= 52 NBsUse= 52 1.00D-04 EigRej= 0.00D+00 NBFU= 52 Initial guess from the checkpoint file: "TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000847 0.000429 0.000232 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907790. 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. SCF Done: E(RAM1) = 0.172402934860 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020602 -0.000012894 -0.000044612 2 1 0.000005333 0.000004123 0.000024950 3 1 -0.000072715 -0.000001219 0.000020712 4 6 0.000044796 -0.000024259 -0.000048645 5 6 -0.000028076 -0.000031199 0.000039629 6 1 0.000013435 0.000004738 0.000010196 7 6 0.000102259 0.000035171 -0.000030895 8 6 -0.000050061 0.000014357 0.000085133 9 1 0.000007441 0.000002407 0.000003743 10 1 -0.000037650 0.000016166 -0.000013706 11 1 -0.000031064 0.000000325 -0.000004417 12 6 -0.000052805 -0.000010479 0.000088107 13 6 -0.000134893 0.000026868 0.000056627 14 6 0.000068885 0.000047605 -0.000079662 15 6 0.000125251 -0.000058177 -0.000085681 16 1 0.000008446 -0.000019513 0.000011547 17 1 0.000009959 0.000019018 0.000008983 18 6 0.000005815 -0.000009489 -0.000002953 19 1 0.000006684 -0.000002803 0.000005011 20 1 -0.000014782 0.000000027 -0.000015610 21 1 0.000009178 -0.000007679 -0.000015446 22 1 -0.000006037 0.000006904 -0.000013009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134893 RMS 0.000042300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154560 RMS 0.000021046 Search for a saddle point. Step number 7 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07788 0.00288 0.00473 0.00744 0.01061 Eigenvalues --- 0.01087 0.01258 0.01444 0.01610 0.01733 Eigenvalues --- 0.02339 0.02765 0.02992 0.03204 0.03448 Eigenvalues --- 0.03844 0.03979 0.04029 0.04119 0.04397 Eigenvalues --- 0.04458 0.04544 0.04737 0.05598 0.05949 Eigenvalues --- 0.06454 0.06540 0.07234 0.07586 0.07971 Eigenvalues --- 0.09190 0.09395 0.09532 0.10310 0.14221 Eigenvalues --- 0.14573 0.17525 0.19864 0.25291 0.28035 Eigenvalues --- 0.30911 0.32573 0.33633 0.33877 0.34812 Eigenvalues --- 0.36858 0.37296 0.37950 0.38728 0.39869 Eigenvalues --- 0.41159 0.43306 0.43589 0.45660 0.50296 Eigenvalues --- 0.50835 0.53016 0.58631 0.68179 0.81265 Eigenvectors required to have negative eigenvalues: R7 R12 R14 R5 R10 1 0.60382 0.56855 -0.15053 -0.14349 -0.14037 D16 D7 D58 D60 D75 1 -0.12243 0.12186 -0.11815 0.11142 0.10416 RFO step: Lambda0=4.803946824D-11 Lambda=-5.36276392D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056104 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11903 0.00001 0.00000 -0.00002 -0.00002 2.11900 R2 2.10337 -0.00001 0.00000 -0.00002 -0.00002 2.10335 R3 2.87613 -0.00002 0.00000 0.00008 0.00008 2.87621 R4 2.86314 0.00000 0.00000 -0.00004 -0.00004 2.86310 R5 2.68275 0.00006 0.00000 0.00017 0.00017 2.68292 R6 2.05982 -0.00002 0.00000 0.00000 0.00000 2.05982 R7 3.88166 -0.00002 0.00000 -0.00134 -0.00134 3.88032 R8 2.05771 0.00000 0.00000 -0.00001 -0.00001 2.05770 R9 2.66537 0.00004 0.00000 0.00000 0.00000 2.66538 R10 2.66306 0.00009 0.00000 0.00003 0.00003 2.66309 R11 2.05491 0.00000 0.00000 -0.00003 -0.00003 2.05488 R12 4.16099 0.00002 0.00000 0.00153 0.00153 4.16252 R13 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R14 2.69155 -0.00002 0.00000 -0.00001 -0.00001 2.69154 R15 2.86964 -0.00012 0.00000 -0.00007 -0.00007 2.86957 R16 2.06932 0.00000 0.00000 0.00006 0.00006 2.06938 R17 2.77830 -0.00015 0.00000 -0.00023 -0.00023 2.77808 R18 2.06318 0.00001 0.00000 -0.00001 -0.00001 2.06317 R19 2.11633 0.00000 0.00000 -0.00005 -0.00005 2.11629 R20 2.10984 0.00000 0.00000 0.00004 0.00004 2.10988 R21 2.84969 -0.00003 0.00000 0.00000 0.00000 2.84970 R22 2.56407 -0.00001 0.00000 0.00005 0.00005 2.56412 R23 2.05968 0.00000 0.00000 0.00001 0.00001 2.05968 R24 2.05662 0.00000 0.00000 -0.00001 -0.00001 2.05661 A1 1.88754 0.00003 0.00000 0.00056 0.00056 1.88810 A2 1.92124 -0.00001 0.00000 0.00001 0.00001 1.92125 A3 1.92319 -0.00001 0.00000 -0.00002 -0.00002 1.92317 A4 1.99245 -0.00002 0.00000 -0.00037 -0.00037 1.99208 A5 1.99339 -0.00001 0.00000 -0.00026 -0.00026 1.99313 A6 1.74282 0.00002 0.00000 0.00004 0.00004 1.74285 A7 1.86209 0.00000 0.00000 -0.00006 -0.00006 1.86204 A8 2.13166 0.00001 0.00000 0.00003 0.00003 2.13169 A9 1.59645 -0.00002 0.00000 0.00019 0.00019 1.59663 A10 2.18288 0.00000 0.00000 -0.00009 -0.00009 2.18279 A11 1.75248 0.00002 0.00000 0.00041 0.00041 1.75289 A12 1.77693 -0.00002 0.00000 -0.00029 -0.00029 1.77663 A13 2.18972 0.00001 0.00000 0.00004 0.00004 2.18976 A14 1.89863 0.00000 0.00000 0.00001 0.00001 1.89863 A15 2.19053 -0.00001 0.00000 -0.00003 -0.00003 2.19050 A16 1.87542 0.00000 0.00000 0.00008 0.00008 1.87550 A17 2.14540 0.00001 0.00000 0.00021 0.00021 2.14561 A18 1.52051 -0.00003 0.00000 -0.00065 -0.00065 1.51986 A19 2.20858 0.00000 0.00000 0.00010 0.00010 2.20869 A20 1.69414 0.00002 0.00000 0.00008 0.00008 1.69423 A21 1.77681 -0.00001 0.00000 -0.00054 -0.00054 1.77628 A22 1.90060 -0.00002 0.00000 0.00000 0.00000 1.90060 A23 2.18709 0.00001 0.00000 0.00003 0.00003 2.18712 A24 2.19115 0.00001 0.00000 0.00000 0.00000 2.19115 A25 1.79589 0.00001 0.00000 0.00026 0.00026 1.79615 A26 1.86656 -0.00001 0.00000 0.00010 0.00010 1.86667 A27 1.60111 0.00000 0.00000 0.00027 0.00027 1.60138 A28 1.88754 0.00001 0.00000 -0.00003 -0.00003 1.88751 A29 2.15276 -0.00001 0.00000 -0.00032 -0.00032 2.15244 A30 2.08142 0.00000 0.00000 -0.00004 -0.00004 2.08137 A31 1.76999 0.00000 0.00000 -0.00026 -0.00026 1.76972 A32 1.84507 -0.00001 0.00000 0.00007 0.00007 1.84514 A33 1.51063 0.00000 0.00000 -0.00015 -0.00015 1.51048 A34 1.88509 0.00001 0.00000 0.00005 0.00005 1.88515 A35 2.18353 -0.00001 0.00000 -0.00008 -0.00008 2.18345 A36 2.12823 0.00000 0.00000 0.00018 0.00018 2.12841 A37 1.92507 0.00000 0.00000 0.00017 0.00017 1.92524 A38 1.96490 0.00000 0.00000 -0.00009 -0.00009 1.96480 A39 1.80438 -0.00001 0.00000 0.00002 0.00002 1.80440 A40 1.89186 0.00000 0.00000 0.00001 0.00001 1.89187 A41 1.92966 0.00001 0.00000 0.00025 0.00025 1.92991 A42 1.94752 0.00000 0.00000 -0.00034 -0.00034 1.94718 A43 1.91893 0.00001 0.00000 0.00002 0.00002 1.91895 A44 2.13846 0.00000 0.00000 0.00005 0.00005 2.13851 A45 2.22577 0.00000 0.00000 -0.00007 -0.00007 2.22570 A46 1.92628 -0.00002 0.00000 -0.00004 -0.00004 1.92624 A47 2.12170 0.00001 0.00000 0.00002 0.00002 2.12172 A48 2.23521 0.00001 0.00000 0.00002 0.00002 2.23523 D1 1.54550 -0.00001 0.00000 0.00004 0.00004 1.54554 D2 -1.13758 -0.00002 0.00000 0.00030 0.00030 -1.13727 D3 -2.96922 0.00001 0.00000 0.00053 0.00053 -2.96869 D4 -2.61131 0.00001 0.00000 0.00052 0.00052 -2.61080 D5 0.98880 0.00000 0.00000 0.00078 0.00078 0.98958 D6 -0.84284 0.00003 0.00000 0.00100 0.00100 -0.84184 D7 -0.47700 0.00000 0.00000 0.00005 0.00005 -0.47695 D8 3.12311 -0.00001 0.00000 0.00031 0.00031 3.12342 D9 1.29147 0.00002 0.00000 0.00053 0.00053 1.29200 D10 -1.55078 0.00000 0.00000 -0.00019 -0.00019 -1.55097 D11 1.26423 0.00002 0.00000 0.00097 0.00097 1.26520 D12 3.04805 -0.00001 0.00000 -0.00008 -0.00008 3.04798 D13 2.60389 -0.00002 0.00000 -0.00072 -0.00072 2.60317 D14 -0.86429 -0.00001 0.00000 0.00044 0.00044 -0.86385 D15 0.91954 -0.00003 0.00000 -0.00061 -0.00061 0.91893 D16 0.47024 0.00000 0.00000 -0.00017 -0.00017 0.47007 D17 -2.99794 0.00001 0.00000 0.00099 0.00099 -2.99695 D18 -1.21411 -0.00002 0.00000 -0.00006 -0.00006 -1.21417 D19 -2.90944 0.00000 0.00000 0.00036 0.00036 -2.90907 D20 0.32753 0.00000 0.00000 0.00012 0.00012 0.32765 D21 -0.24353 0.00001 0.00000 0.00013 0.00013 -0.24340 D22 2.99344 0.00001 0.00000 -0.00011 -0.00011 2.99332 D23 1.72055 0.00001 0.00000 0.00005 0.00005 1.72060 D24 -1.32566 0.00001 0.00000 -0.00020 -0.00020 -1.32586 D25 -0.69422 0.00001 0.00000 0.00023 0.00023 -0.69399 D26 -2.68069 0.00000 0.00000 0.00011 0.00011 -2.68058 D27 1.48441 0.00000 0.00000 0.00003 0.00003 1.48444 D28 1.17793 0.00001 0.00000 0.00025 0.00025 1.17818 D29 -0.80854 0.00000 0.00000 0.00012 0.00012 -0.80842 D30 -2.92663 0.00000 0.00000 0.00005 0.00005 -2.92658 D31 -2.84615 0.00001 0.00000 0.00021 0.00021 -2.84594 D32 1.45057 0.00000 0.00000 0.00008 0.00008 1.45066 D33 -0.66752 0.00000 0.00000 0.00001 0.00001 -0.66751 D34 -0.01690 0.00000 0.00000 -0.00026 -0.00026 -0.01717 D35 3.02904 0.00000 0.00000 0.00006 0.00006 3.02909 D36 -3.06307 0.00000 0.00000 -0.00051 -0.00051 -3.06358 D37 -0.01712 0.00000 0.00000 -0.00020 -0.00020 -0.01732 D38 -0.30332 0.00001 0.00000 0.00027 0.00027 -0.30304 D39 2.93420 0.00001 0.00000 -0.00005 -0.00005 2.93416 D40 -3.10311 -0.00001 0.00000 -0.00097 -0.00097 -3.10408 D41 0.13441 -0.00001 0.00000 -0.00129 -0.00129 0.13312 D42 1.25336 -0.00001 0.00000 -0.00038 -0.00038 1.25299 D43 -1.79230 -0.00002 0.00000 -0.00070 -0.00070 -1.79300 D44 0.65944 0.00000 0.00000 0.00038 0.00038 0.65982 D45 2.62483 0.00000 0.00000 0.00036 0.00036 2.62519 D46 -1.52471 0.00001 0.00000 0.00051 0.00051 -1.52420 D47 -1.21225 0.00000 0.00000 0.00037 0.00037 -1.21187 D48 0.75314 0.00001 0.00000 0.00035 0.00035 0.75349 D49 2.88679 0.00001 0.00000 0.00050 0.00050 2.88729 D50 2.80714 0.00000 0.00000 0.00041 0.00041 2.80755 D51 -1.51065 0.00000 0.00000 0.00039 0.00039 -1.51026 D52 0.62299 0.00001 0.00000 0.00054 0.00054 0.62354 D53 0.02005 0.00000 0.00000 -0.00028 -0.00028 0.01976 D54 -1.91491 0.00001 0.00000 -0.00026 -0.00026 -1.91518 D55 1.65782 0.00000 0.00000 -0.00068 -0.00068 1.65715 D56 1.99117 -0.00001 0.00000 -0.00006 -0.00006 1.99111 D57 0.05621 0.00000 0.00000 -0.00004 -0.00004 0.05617 D58 -2.65424 0.00000 0.00000 -0.00045 -0.00045 -2.65469 D59 -1.73975 0.00000 0.00000 -0.00069 -0.00069 -1.74044 D60 2.60847 0.00000 0.00000 -0.00067 -0.00067 2.60780 D61 -0.10198 0.00000 0.00000 -0.00108 -0.00108 -0.10306 D62 -2.36353 0.00002 0.00000 0.00106 0.00106 -2.36248 D63 -0.24797 0.00002 0.00000 0.00113 0.00113 -0.24684 D64 1.85625 0.00001 0.00000 0.00068 0.00068 1.85693 D65 1.99617 0.00001 0.00000 0.00073 0.00073 1.99690 D66 -2.17145 0.00001 0.00000 0.00079 0.00079 -2.17065 D67 -0.06723 0.00000 0.00000 0.00035 0.00035 -0.06688 D68 -0.58422 0.00001 0.00000 0.00143 0.00143 -0.58279 D69 1.53134 0.00001 0.00000 0.00150 0.00150 1.53285 D70 -2.64762 0.00000 0.00000 0.00106 0.00106 -2.64657 D71 -1.90459 0.00000 0.00000 -0.00008 -0.00008 -1.90467 D72 1.22992 0.00000 0.00000 0.00003 0.00003 1.22995 D73 -0.02111 -0.00001 0.00000 -0.00033 -0.00033 -0.02144 D74 3.11340 0.00000 0.00000 -0.00022 -0.00022 3.11319 D75 2.70583 0.00000 0.00000 -0.00001 -0.00001 2.70582 D76 -0.44284 0.00000 0.00000 0.00010 0.00010 -0.44274 D77 0.05566 -0.00001 0.00000 -0.00056 -0.00056 0.05510 D78 -3.08617 -0.00001 0.00000 -0.00068 -0.00068 -3.08684 D79 -2.00454 -0.00001 0.00000 -0.00089 -0.00089 -2.00542 D80 1.13682 -0.00001 0.00000 -0.00100 -0.00100 1.13581 D81 2.17166 -0.00001 0.00000 -0.00084 -0.00084 2.17082 D82 -0.97017 -0.00001 0.00000 -0.00095 -0.00095 -0.97112 D83 -0.02374 0.00001 0.00000 0.00057 0.00057 -0.02318 D84 3.11811 0.00001 0.00000 0.00069 0.00069 3.11880 D85 3.12538 0.00000 0.00000 0.00044 0.00044 3.12582 D86 -0.01596 0.00000 0.00000 0.00057 0.00057 -0.01539 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002340 0.001800 NO RMS Displacement 0.000561 0.001200 YES Predicted change in Energy=-2.681147D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.955260 -0.036219 -0.743370 2 1 0 3.059117 -0.111885 -0.561300 3 1 0 1.784431 -0.028331 -1.843200 4 6 0 1.226705 -1.152225 -0.008325 5 6 0 0.936391 -0.662146 1.292136 6 1 0 0.607700 -1.266458 2.136201 7 6 0 1.386877 1.166376 -0.017980 8 6 0 1.021713 0.745640 1.276477 9 1 0 0.754006 1.402117 2.103930 10 1 0 1.364815 -2.202451 -0.265365 11 1 0 1.564687 2.189595 -0.340214 12 6 0 -0.531763 -0.711841 -0.972798 13 6 0 -0.530841 0.712164 -1.001842 14 6 0 -1.660721 -1.165612 -0.064270 15 6 0 -1.573424 1.186285 -0.080209 16 1 0 -2.440092 -1.710842 -0.655422 17 1 0 -1.307752 -1.835794 0.755998 18 6 0 -2.214833 0.128286 0.476874 19 1 0 -1.759238 2.245085 0.099739 20 1 0 -3.018437 0.141212 1.210683 21 1 0 -0.173387 1.322926 -1.833214 22 1 0 -0.254621 -1.331301 -1.832235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121327 0.000000 3 H 1.113046 1.809717 0.000000 4 C 1.522022 2.178491 2.222828 0.000000 5 C 2.360755 2.871233 3.309264 1.419739 0.000000 6 H 3.409007 3.823479 4.330506 2.234996 1.088887 7 C 1.515086 2.173830 2.217386 2.324146 2.294087 8 C 2.358515 2.874681 3.303506 2.301006 1.410456 9 H 3.408656 3.835257 4.322938 3.348093 2.225636 10 H 2.295577 2.707157 2.718904 1.090009 2.232016 11 H 2.295502 2.753000 2.688206 3.375225 3.345407 12 C 2.587351 3.663836 2.567010 2.053376 2.699605 13 C 2.609135 3.709573 2.572295 2.748088 3.050218 14 C 3.848640 4.861507 4.040677 2.887999 2.972929 15 C 3.792876 4.834990 3.982288 3.648906 3.405759 16 H 4.704382 5.727724 4.699814 3.765127 4.036506 17 H 4.016693 4.876134 4.425421 2.734031 2.588642 18 C 4.348073 5.380524 4.626163 3.703959 3.349574 19 H 4.439896 5.404519 4.636919 4.524295 4.140074 20 H 5.346725 6.335665 5.694075 4.602194 4.036419 21 H 2.750669 3.758395 2.378875 3.378883 3.865221 22 H 2.783242 3.752747 2.419831 2.356489 3.409981 6 7 8 9 10 6 H 0.000000 7 C 3.341600 0.000000 8 C 2.226897 1.409249 0.000000 9 H 2.672777 2.226792 1.089637 0.000000 10 H 2.686415 3.377969 3.344583 4.356553 0.000000 11 H 4.358068 1.087395 2.234617 2.692799 4.397228 12 C 3.357357 2.849658 3.097866 3.948199 2.513839 13 C 3.880533 2.202710 2.757223 3.431135 3.553996 14 C 3.161958 3.837729 3.556113 4.138264 3.204582 15 C 3.960520 2.961021 2.961334 3.199058 4.488993 16 H 4.156883 4.830155 4.663757 5.244692 3.856311 17 H 2.428593 4.107686 3.515836 4.068394 2.884482 18 C 3.558845 3.780850 3.390534 3.617176 4.335566 19 H 4.698990 3.327988 3.371458 3.323217 5.447346 20 H 3.998373 4.686935 4.085642 4.076652 5.185014 21 H 4.803256 2.398751 3.381080 4.045668 4.153613 22 H 4.061562 3.496344 3.950544 4.897172 2.415896 11 12 13 14 15 11 H 0.000000 12 C 3.635051 0.000000 13 C 2.647979 1.424302 0.000000 14 C 4.662276 1.518511 2.383634 0.000000 15 C 3.304841 2.341934 1.470094 2.353571 0.000000 16 H 5.599198 2.177257 3.104223 1.119890 3.078202 17 H 5.065209 2.203217 3.191501 1.116500 3.146869 18 C 4.381940 2.374887 2.315889 1.507995 1.356875 19 H 3.353374 3.376454 2.252173 3.416059 1.089938 20 H 5.254158 3.417431 3.377778 2.275233 2.201509 21 H 2.449707 2.238086 1.091780 3.396196 2.247621 22 H 4.234704 1.095066 2.222971 2.265010 3.338724 16 17 18 19 20 16 H 0.000000 17 H 1.813812 0.000000 18 C 2.171457 2.181357 0.000000 19 H 4.084505 4.157894 2.197870 0.000000 20 H 2.692013 2.653626 1.088311 2.691851 0.000000 21 H 3.965967 4.238905 3.306233 2.664884 4.330827 22 H 2.511020 2.839463 3.362263 4.334389 4.366500 21 22 21 H 0.000000 22 H 2.655470 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 1.932700 -0.163088 -0.773648 2 1 0 3.036759 -0.266481 -0.607098 3 1 0 1.738974 -0.227891 -1.867788 4 6 0 1.180462 -1.195527 0.053854 5 6 0 0.935504 -0.602824 1.320486 6 1 0 0.603393 -1.132287 2.212140 7 6 0 1.423192 1.108822 -0.127017 8 6 0 1.070755 0.796049 1.201118 9 1 0 0.844301 1.519780 1.983576 10 1 0 1.275451 -2.265915 -0.128811 11 1 0 1.630599 2.098922 -0.525906 12 6 0 -0.581195 -0.760478 -0.907212 13 6 0 -0.529975 0.656738 -1.039537 14 6 0 -1.706133 -1.105497 0.052660 15 6 0 -1.535157 1.234299 -0.135540 16 1 0 -2.516862 -1.662424 -0.482789 17 1 0 -1.360034 -1.727676 0.912706 18 6 0 -2.202026 0.243649 0.508671 19 1 0 -1.679137 2.309467 -0.029487 20 1 0 -2.988909 0.339142 1.254404 21 1 0 -0.168626 1.192473 -1.919536 22 1 0 -0.344669 -1.449962 -1.724426 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3812441 1.3613319 1.2786054 Standard basis: VSTO-6G (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A symmetry. There are 52 symmetry adapted basis functions of A symmetry. 52 basis functions, 312 primitive gaussians, 52 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 292.4956500500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 52 RedAO= F EigKep= 0.00D+00 NBF= 52 NBsUse= 52 1.00D-04 EigRej= 0.00D+00 NBFU= 52 Initial guess from the checkpoint file: "TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000148 -0.000104 0.000038 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907790. 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. SCF Done: E(RAM1) = 0.172402613859 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001523 -0.000009284 -0.000006510 2 1 0.000002322 0.000001064 -0.000003838 3 1 -0.000003448 -0.000000468 -0.000000974 4 6 0.000015521 0.000012076 0.000002315 5 6 -0.000005865 -0.000026694 -0.000001579 6 1 0.000003607 0.000001674 0.000002949 7 6 0.000003896 0.000005162 -0.000012908 8 6 -0.000016827 0.000014840 0.000017759 9 1 0.000000810 -0.000000273 -0.000000049 10 1 -0.000014674 0.000008632 -0.000005219 11 1 -0.000003943 -0.000002957 0.000003563 12 6 -0.000038951 -0.000038524 0.000056684 13 6 -0.000067112 0.000046889 0.000063350 14 6 0.000041550 0.000029252 -0.000038778 15 6 0.000065367 -0.000036232 -0.000054626 16 1 0.000003225 -0.000010094 0.000005709 17 1 0.000003091 0.000001787 0.000000348 18 6 0.000011795 0.000003137 -0.000014998 19 1 0.000002314 -0.000001055 0.000000227 20 1 -0.000003256 0.000000298 -0.000002380 21 1 0.000008093 0.000004556 -0.000002825 22 1 -0.000009037 -0.000003785 -0.000008222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067112 RMS 0.000022398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098026 RMS 0.000010409 Search for a saddle point. Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07890 0.00370 0.00420 0.00766 0.01065 Eigenvalues --- 0.01095 0.01266 0.01444 0.01616 0.01712 Eigenvalues --- 0.02354 0.02765 0.02988 0.03209 0.03421 Eigenvalues --- 0.03847 0.03979 0.04034 0.04125 0.04398 Eigenvalues --- 0.04456 0.04540 0.04739 0.05599 0.05950 Eigenvalues --- 0.06451 0.06540 0.07236 0.07597 0.07975 Eigenvalues --- 0.09193 0.09394 0.09528 0.10310 0.14218 Eigenvalues --- 0.14576 0.17526 0.19865 0.25288 0.28039 Eigenvalues --- 0.30906 0.32573 0.33633 0.33881 0.34810 Eigenvalues --- 0.36859 0.37295 0.37951 0.38728 0.39870 Eigenvalues --- 0.41151 0.43306 0.43595 0.45609 0.50243 Eigenvalues --- 0.50834 0.52997 0.58393 0.68107 0.81072 Eigenvectors required to have negative eigenvalues: R7 R12 R14 R5 R10 1 0.61040 0.56120 -0.15235 -0.14379 -0.14105 D7 D16 D58 D60 D75 1 0.12133 -0.12098 -0.11480 0.11400 0.10231 RFO step: Lambda0=2.181893138D-09 Lambda=-9.13727656D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038492 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11900 0.00000 0.00000 0.00000 0.00000 2.11900 R2 2.10335 0.00000 0.00000 0.00001 0.00001 2.10336 R3 2.87621 0.00000 0.00000 -0.00004 -0.00004 2.87617 R4 2.86310 0.00001 0.00000 0.00002 0.00002 2.86312 R5 2.68292 0.00000 0.00000 -0.00005 -0.00005 2.68287 R6 2.05982 -0.00001 0.00000 -0.00001 -0.00001 2.05981 R7 3.88032 -0.00001 0.00000 0.00007 0.00007 3.88039 R8 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R9 2.66538 0.00001 0.00000 0.00004 0.00004 2.66541 R10 2.66309 0.00002 0.00000 0.00000 0.00000 2.66309 R11 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 R12 4.16252 -0.00001 0.00000 0.00015 0.00015 4.16267 R13 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R14 2.69154 0.00002 0.00000 0.00006 0.00006 2.69160 R15 2.86957 -0.00007 0.00000 -0.00010 -0.00010 2.86947 R16 2.06938 0.00001 0.00000 0.00003 0.00003 2.06940 R17 2.77808 -0.00010 0.00000 -0.00016 -0.00016 2.77791 R18 2.06317 0.00001 0.00000 0.00002 0.00002 2.06318 R19 2.11629 0.00000 0.00000 -0.00001 -0.00001 2.11627 R20 2.10988 0.00000 0.00000 0.00003 0.00003 2.10991 R21 2.84970 -0.00001 0.00000 0.00000 0.00000 2.84970 R22 2.56412 -0.00001 0.00000 0.00000 0.00000 2.56412 R23 2.05968 0.00000 0.00000 0.00001 0.00001 2.05969 R24 2.05661 0.00000 0.00000 0.00000 0.00000 2.05661 A1 1.88810 0.00000 0.00000 -0.00004 -0.00004 1.88806 A2 1.92125 0.00000 0.00000 0.00001 0.00001 1.92126 A3 1.92317 0.00000 0.00000 0.00001 0.00001 1.92318 A4 1.99208 0.00000 0.00000 0.00002 0.00002 1.99211 A5 1.99313 0.00000 0.00000 0.00001 0.00001 1.99314 A6 1.74285 0.00000 0.00000 -0.00002 -0.00002 1.74284 A7 1.86204 0.00001 0.00000 0.00006 0.00006 1.86210 A8 2.13169 0.00000 0.00000 0.00004 0.00004 2.13173 A9 1.59663 0.00000 0.00000 0.00006 0.00006 1.59669 A10 2.18279 0.00000 0.00000 0.00004 0.00004 2.18283 A11 1.75289 0.00000 0.00000 -0.00008 -0.00008 1.75281 A12 1.77663 -0.00001 0.00000 -0.00023 -0.00023 1.77640 A13 2.18976 0.00000 0.00000 0.00005 0.00005 2.18981 A14 1.89863 0.00000 0.00000 -0.00002 -0.00002 1.89862 A15 2.19050 0.00000 0.00000 -0.00003 -0.00003 2.19048 A16 1.87550 0.00000 0.00000 0.00004 0.00004 1.87554 A17 2.14561 0.00000 0.00000 0.00004 0.00004 2.14565 A18 1.51986 0.00000 0.00000 -0.00014 -0.00014 1.51972 A19 2.20869 0.00000 0.00000 -0.00003 -0.00003 2.20865 A20 1.69423 0.00000 0.00000 0.00008 0.00008 1.69431 A21 1.77628 0.00000 0.00000 -0.00008 -0.00008 1.77619 A22 1.90060 -0.00001 0.00000 -0.00001 -0.00001 1.90059 A23 2.18712 0.00000 0.00000 0.00002 0.00002 2.18714 A24 2.19115 0.00000 0.00000 0.00000 0.00000 2.19115 A25 1.79615 0.00000 0.00000 -0.00002 -0.00002 1.79612 A26 1.86667 0.00000 0.00000 0.00014 0.00014 1.86681 A27 1.60138 0.00000 0.00000 0.00012 0.00012 1.60150 A28 1.88751 0.00000 0.00000 0.00000 0.00000 1.88751 A29 2.15244 0.00000 0.00000 -0.00010 -0.00010 2.15234 A30 2.08137 0.00000 0.00000 -0.00004 -0.00004 2.08133 A31 1.76972 0.00000 0.00000 -0.00001 -0.00001 1.76971 A32 1.84514 0.00000 0.00000 0.00001 0.00001 1.84515 A33 1.51048 0.00000 0.00000 -0.00014 -0.00014 1.51034 A34 1.88515 0.00000 0.00000 0.00002 0.00002 1.88517 A35 2.18345 0.00000 0.00000 -0.00002 -0.00002 2.18343 A36 2.12841 0.00000 0.00000 0.00007 0.00007 2.12848 A37 1.92524 0.00000 0.00000 0.00012 0.00012 1.92536 A38 1.96480 0.00000 0.00000 -0.00004 -0.00004 1.96476 A39 1.80440 -0.00001 0.00000 0.00001 0.00001 1.80441 A40 1.89187 0.00000 0.00000 -0.00009 -0.00009 1.89178 A41 1.92991 0.00001 0.00000 0.00015 0.00015 1.93006 A42 1.94718 0.00000 0.00000 -0.00013 -0.00013 1.94705 A43 1.91895 0.00000 0.00000 0.00001 0.00001 1.91896 A44 2.13851 0.00000 0.00000 0.00002 0.00002 2.13853 A45 2.22570 0.00000 0.00000 -0.00003 -0.00003 2.22567 A46 1.92624 0.00000 0.00000 0.00000 0.00000 1.92623 A47 2.12172 0.00000 0.00000 0.00000 0.00000 2.12172 A48 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 D1 1.54554 0.00000 0.00000 0.00007 0.00007 1.54561 D2 -1.13727 0.00000 0.00000 -0.00022 -0.00022 -1.13749 D3 -2.96869 0.00000 0.00000 0.00001 0.00001 -2.96868 D4 -2.61080 0.00000 0.00000 0.00004 0.00004 -2.61075 D5 0.98958 0.00000 0.00000 -0.00025 -0.00025 0.98933 D6 -0.84184 0.00000 0.00000 -0.00001 -0.00001 -0.84186 D7 -0.47695 0.00000 0.00000 0.00006 0.00006 -0.47689 D8 3.12342 0.00000 0.00000 -0.00023 -0.00023 3.12319 D9 1.29200 0.00000 0.00000 0.00000 0.00000 1.29200 D10 -1.55097 0.00000 0.00000 -0.00015 -0.00015 -1.55112 D11 1.26520 0.00000 0.00000 0.00000 0.00000 1.26520 D12 3.04798 0.00000 0.00000 -0.00019 -0.00019 3.04779 D13 2.60317 0.00000 0.00000 -0.00012 -0.00012 2.60305 D14 -0.86385 0.00000 0.00000 0.00003 0.00003 -0.86381 D15 0.91893 0.00000 0.00000 -0.00015 -0.00015 0.91878 D16 0.47007 0.00000 0.00000 -0.00014 -0.00014 0.46993 D17 -2.99695 0.00000 0.00000 0.00001 0.00001 -2.99694 D18 -1.21417 0.00000 0.00000 -0.00018 -0.00018 -1.21435 D19 -2.90907 0.00000 0.00000 0.00010 0.00010 -2.90897 D20 0.32765 0.00000 0.00000 0.00004 0.00004 0.32769 D21 -0.24340 0.00001 0.00000 0.00041 0.00041 -0.24299 D22 2.99332 0.00001 0.00000 0.00034 0.00034 2.99366 D23 1.72060 0.00000 0.00000 0.00005 0.00005 1.72065 D24 -1.32586 0.00000 0.00000 -0.00002 -0.00002 -1.32588 D25 -0.69399 0.00000 0.00000 0.00040 0.00040 -0.69359 D26 -2.68058 0.00000 0.00000 0.00036 0.00036 -2.68022 D27 1.48444 0.00000 0.00000 0.00033 0.00033 1.48477 D28 1.17818 0.00001 0.00000 0.00047 0.00047 1.17865 D29 -0.80842 0.00000 0.00000 0.00043 0.00043 -0.80799 D30 -2.92658 0.00001 0.00000 0.00040 0.00040 -2.92619 D31 -2.84594 0.00000 0.00000 0.00039 0.00039 -2.84555 D32 1.45066 0.00000 0.00000 0.00034 0.00034 1.45100 D33 -0.66751 0.00000 0.00000 0.00031 0.00031 -0.66720 D34 -0.01717 0.00000 0.00000 -0.00012 -0.00012 -0.01728 D35 3.02909 0.00000 0.00000 0.00002 0.00002 3.02911 D36 -3.06358 0.00000 0.00000 -0.00019 -0.00019 -3.06377 D37 -0.01732 0.00000 0.00000 -0.00005 -0.00005 -0.01737 D38 -0.30304 0.00000 0.00000 0.00016 0.00016 -0.30288 D39 2.93416 0.00000 0.00000 0.00002 0.00002 2.93418 D40 -3.10408 0.00000 0.00000 -0.00001 -0.00001 -3.10409 D41 0.13312 0.00000 0.00000 -0.00015 -0.00015 0.13297 D42 1.25299 0.00000 0.00000 0.00004 0.00004 1.25303 D43 -1.79300 0.00000 0.00000 -0.00010 -0.00010 -1.79309 D44 0.65982 0.00000 0.00000 0.00045 0.00045 0.66027 D45 2.62519 0.00000 0.00000 0.00047 0.00047 2.62566 D46 -1.52420 0.00000 0.00000 0.00050 0.00050 -1.52370 D47 -1.21187 0.00000 0.00000 0.00042 0.00042 -1.21145 D48 0.75349 0.00000 0.00000 0.00044 0.00044 0.75393 D49 2.88729 0.00000 0.00000 0.00047 0.00047 2.88776 D50 2.80755 0.00000 0.00000 0.00045 0.00045 2.80801 D51 -1.51026 0.00000 0.00000 0.00047 0.00047 -1.50979 D52 0.62354 0.00000 0.00000 0.00050 0.00050 0.62404 D53 0.01976 0.00000 0.00000 -0.00044 -0.00044 0.01932 D54 -1.91518 0.00000 0.00000 -0.00045 -0.00045 -1.91563 D55 1.65715 0.00000 0.00000 -0.00063 -0.00063 1.65652 D56 1.99111 0.00000 0.00000 -0.00030 -0.00030 1.99081 D57 0.05617 0.00000 0.00000 -0.00031 -0.00031 0.05586 D58 -2.65469 0.00000 0.00000 -0.00049 -0.00049 -2.65518 D59 -1.74044 0.00000 0.00000 -0.00054 -0.00054 -1.74098 D60 2.60780 0.00000 0.00000 -0.00055 -0.00055 2.60725 D61 -0.10306 0.00000 0.00000 -0.00073 -0.00073 -0.10378 D62 -2.36248 0.00000 0.00000 0.00071 0.00071 -2.36177 D63 -0.24684 0.00000 0.00000 0.00065 0.00065 -0.24619 D64 1.85693 0.00000 0.00000 0.00047 0.00047 1.85740 D65 1.99690 0.00000 0.00000 0.00067 0.00067 1.99757 D66 -2.17065 0.00000 0.00000 0.00061 0.00061 -2.17004 D67 -0.06688 0.00000 0.00000 0.00043 0.00043 -0.06645 D68 -0.58279 0.00000 0.00000 0.00092 0.00092 -0.58186 D69 1.53285 0.00000 0.00000 0.00086 0.00086 1.53371 D70 -2.64657 0.00000 0.00000 0.00068 0.00068 -2.64589 D71 -1.90467 0.00000 0.00000 0.00005 0.00005 -1.90462 D72 1.22995 0.00000 0.00000 0.00010 0.00010 1.23005 D73 -0.02144 0.00000 0.00000 0.00005 0.00005 -0.02139 D74 3.11319 0.00000 0.00000 0.00010 0.00010 3.11329 D75 2.70582 0.00000 0.00000 0.00020 0.00020 2.70602 D76 -0.44274 0.00000 0.00000 0.00024 0.00024 -0.44249 D77 0.05510 0.00000 0.00000 -0.00041 -0.00041 0.05469 D78 -3.08684 0.00000 0.00000 -0.00039 -0.00039 -3.08724 D79 -2.00542 0.00000 0.00000 -0.00063 -0.00063 -2.00605 D80 1.13581 0.00000 0.00000 -0.00061 -0.00061 1.13520 D81 2.17082 0.00000 0.00000 -0.00053 -0.00053 2.17030 D82 -0.97112 0.00000 0.00000 -0.00051 -0.00051 -0.97163 D83 -0.02318 0.00000 0.00000 0.00024 0.00024 -0.02294 D84 3.11880 0.00000 0.00000 0.00022 0.00022 3.11902 D85 3.12582 0.00000 0.00000 0.00019 0.00019 3.12601 D86 -0.01539 0.00000 0.00000 0.00017 0.00017 -0.01522 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001410 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-4.459546D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1213 -DE/DX = 0.0 ! ! R2 R(1,3) 1.113 -DE/DX = 0.0 ! ! R3 R(1,4) 1.522 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5151 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4197 -DE/DX = 0.0 ! ! R6 R(4,10) 1.09 -DE/DX = 0.0 ! ! R7 R(4,12) 2.0534 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0889 -DE/DX = 0.0 ! ! R9 R(5,8) 1.4105 -DE/DX = 0.0 ! ! R10 R(7,8) 1.4092 -DE/DX = 0.0 ! ! R11 R(7,11) 1.0874 -DE/DX = 0.0 ! ! R12 R(7,13) 2.2027 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0896 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4243 -DE/DX = 0.0 ! ! R15 R(12,14) 1.5185 -DE/DX = -0.0001 ! ! R16 R(12,22) 1.0951 -DE/DX = 0.0 ! ! R17 R(13,15) 1.4701 -DE/DX = -0.0001 ! ! R18 R(13,21) 1.0918 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1199 -DE/DX = 0.0 ! ! R20 R(14,17) 1.1165 -DE/DX = 0.0 ! ! R21 R(14,18) 1.508 -DE/DX = 0.0 ! ! R22 R(15,18) 1.3569 -DE/DX = 0.0 ! ! R23 R(15,19) 1.0899 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0883 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.1803 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0796 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.1895 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.138 -DE/DX = 0.0 ! ! A5 A(3,1,7) 114.1979 -DE/DX = 0.0 ! ! A6 A(4,1,7) 99.8582 -DE/DX = 0.0 ! ! A7 A(1,4,5) 106.6869 -DE/DX = 0.0 ! ! A8 A(1,4,10) 122.1368 -DE/DX = 0.0 ! ! A9 A(1,4,12) 91.4804 -DE/DX = 0.0 ! ! A10 A(5,4,10) 125.0649 -DE/DX = 0.0 ! ! A11 A(5,4,12) 100.4333 -DE/DX = 0.0 ! ! A12 A(10,4,12) 101.7935 -DE/DX = 0.0 ! ! A13 A(4,5,6) 125.4639 -DE/DX = 0.0 ! ! A14 A(4,5,8) 108.7837 -DE/DX = 0.0 ! ! A15 A(6,5,8) 125.5066 -DE/DX = 0.0 ! ! A16 A(1,7,8) 107.4583 -DE/DX = 0.0 ! ! A17 A(1,7,11) 122.9344 -DE/DX = 0.0 ! ! A18 A(1,7,13) 87.0816 -DE/DX = 0.0 ! ! A19 A(8,7,11) 126.5484 -DE/DX = 0.0 ! ! A20 A(8,7,13) 97.0722 -DE/DX = 0.0 ! ! A21 A(11,7,13) 101.7732 -DE/DX = 0.0 ! ! A22 A(5,8,7) 108.8966 -DE/DX = 0.0 ! ! A23 A(5,8,9) 125.3128 -DE/DX = 0.0 ! ! A24 A(7,8,9) 125.5434 -DE/DX = 0.0 ! ! A25 A(4,12,13) 102.9116 -DE/DX = 0.0 ! ! A26 A(4,12,14) 106.9523 -DE/DX = 0.0 ! ! A27 A(4,12,22) 91.7523 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.1464 -DE/DX = 0.0 ! ! A29 A(13,12,22) 123.3256 -DE/DX = 0.0 ! ! A30 A(14,12,22) 119.2539 -DE/DX = 0.0 ! ! A31 A(7,13,12) 101.3977 -DE/DX = 0.0 ! ! A32 A(7,13,15) 105.7186 -DE/DX = 0.0 ! ! A33 A(7,13,21) 86.5444 -DE/DX = 0.0 ! ! A34 A(12,13,15) 108.011 -DE/DX = 0.0 ! ! A35 A(12,13,21) 125.1026 -DE/DX = 0.0 ! ! A36 A(15,13,21) 121.949 -DE/DX = 0.0 ! ! A37 A(12,14,16) 110.3079 -DE/DX = 0.0 ! ! A38 A(12,14,17) 112.575 -DE/DX = 0.0 ! ! A39 A(12,14,18) 103.3845 -DE/DX = 0.0 ! ! A40 A(16,14,17) 108.3962 -DE/DX = 0.0 ! ! A41 A(16,14,18) 110.5756 -DE/DX = 0.0 ! ! A42 A(17,14,18) 111.5651 -DE/DX = 0.0 ! ! A43 A(13,15,18) 109.9477 -DE/DX = 0.0 ! ! A44 A(13,15,19) 122.5276 -DE/DX = 0.0 ! ! A45 A(18,15,19) 127.5233 -DE/DX = 0.0 ! ! A46 A(14,18,15) 110.3652 -DE/DX = 0.0 ! ! A47 A(14,18,20) 121.5655 -DE/DX = 0.0 ! ! A48 A(15,18,20) 128.0693 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 88.5529 -DE/DX = 0.0 ! ! D2 D(2,1,4,10) -65.1609 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -170.0935 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -149.5877 -DE/DX = 0.0 ! ! D5 D(3,1,4,10) 56.6985 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) -48.2341 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -27.3274 -DE/DX = 0.0 ! ! D8 D(7,1,4,10) 178.9588 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) 74.0262 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -88.8641 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) 72.4905 -DE/DX = 0.0 ! ! D12 D(2,1,7,13) 174.6362 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) 149.1507 -DE/DX = 0.0 ! ! D14 D(3,1,7,11) -49.4948 -DE/DX = 0.0 ! ! D15 D(3,1,7,13) 52.6509 -DE/DX = 0.0 ! ! D16 D(4,1,7,8) 26.933 -DE/DX = 0.0 ! ! D17 D(4,1,7,11) -171.7125 -DE/DX = 0.0 ! ! D18 D(4,1,7,13) -69.5668 -DE/DX = 0.0 ! ! D19 D(1,4,5,6) -166.6776 -DE/DX = 0.0 ! ! D20 D(1,4,5,8) 18.773 -DE/DX = 0.0 ! ! D21 D(10,4,5,6) -13.9457 -DE/DX = 0.0 ! ! D22 D(10,4,5,8) 171.5049 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) 98.5832 -DE/DX = 0.0 ! ! D24 D(12,4,5,8) -75.9662 -DE/DX = 0.0 ! ! D25 D(1,4,12,13) -39.7625 -DE/DX = 0.0 ! ! D26 D(1,4,12,14) -153.5858 -DE/DX = 0.0 ! ! D27 D(1,4,12,22) 85.0522 -DE/DX = 0.0 ! ! D28 D(5,4,12,13) 67.5045 -DE/DX = 0.0 ! ! D29 D(5,4,12,14) -46.3188 -DE/DX = 0.0 ! ! D30 D(5,4,12,22) -167.6808 -DE/DX = 0.0 ! ! D31 D(10,4,12,13) -163.0603 -DE/DX = 0.0 ! ! D32 D(10,4,12,14) 83.1164 -DE/DX = 0.0 ! ! D33 D(10,4,12,22) -38.2456 -DE/DX = 0.0 ! ! D34 D(4,5,8,7) -0.9836 -DE/DX = 0.0 ! ! D35 D(4,5,8,9) 173.5541 -DE/DX = 0.0 ! ! D36 D(6,5,8,7) -175.5301 -DE/DX = 0.0 ! ! D37 D(6,5,8,9) -0.9924 -DE/DX = 0.0 ! ! D38 D(1,7,8,5) -17.3632 -DE/DX = 0.0 ! ! D39 D(1,7,8,9) 168.1148 -DE/DX = 0.0 ! ! D40 D(11,7,8,5) -177.8506 -DE/DX = 0.0 ! ! D41 D(11,7,8,9) 7.6274 -DE/DX = 0.0 ! ! D42 D(13,7,8,5) 71.7908 -DE/DX = 0.0 ! ! D43 D(13,7,8,9) -102.7312 -DE/DX = 0.0 ! ! D44 D(1,7,13,12) 37.8051 -DE/DX = 0.0 ! ! D45 D(1,7,13,15) 150.4123 -DE/DX = 0.0 ! ! D46 D(1,7,13,21) -87.33 -DE/DX = 0.0 ! ! D47 D(8,7,13,12) -69.4352 -DE/DX = 0.0 ! ! D48 D(8,7,13,15) 43.172 -DE/DX = 0.0 ! ! D49 D(8,7,13,21) 165.4297 -DE/DX = 0.0 ! ! D50 D(11,7,13,12) 160.861 -DE/DX = 0.0 ! ! D51 D(11,7,13,15) -86.5318 -DE/DX = 0.0 ! ! D52 D(11,7,13,21) 35.7259 -DE/DX = 0.0 ! ! D53 D(4,12,13,7) 1.1323 -DE/DX = 0.0 ! ! D54 D(4,12,13,15) -109.7316 -DE/DX = 0.0 ! ! D55 D(4,12,13,21) 94.9475 -DE/DX = 0.0 ! ! D56 D(14,12,13,7) 114.0824 -DE/DX = 0.0 ! ! D57 D(14,12,13,15) 3.2185 -DE/DX = 0.0 ! ! D58 D(14,12,13,21) -152.1024 -DE/DX = 0.0 ! ! D59 D(22,12,13,7) -99.72 -DE/DX = 0.0 ! ! D60 D(22,12,13,15) 149.4162 -DE/DX = 0.0 ! ! D61 D(22,12,13,21) -5.9048 -DE/DX = 0.0 ! ! D62 D(4,12,14,16) -135.36 -DE/DX = 0.0 ! ! D63 D(4,12,14,17) -14.143 -DE/DX = 0.0 ! ! D64 D(4,12,14,18) 106.3942 -DE/DX = 0.0 ! ! D65 D(13,12,14,16) 114.4138 -DE/DX = 0.0 ! ! D66 D(13,12,14,17) -124.3692 -DE/DX = 0.0 ! ! D67 D(13,12,14,18) -3.832 -DE/DX = 0.0 ! ! D68 D(22,12,14,16) -33.3914 -DE/DX = 0.0 ! ! D69 D(22,12,14,17) 87.8256 -DE/DX = 0.0 ! ! D70 D(22,12,14,18) -151.6372 -DE/DX = 0.0 ! ! D71 D(7,13,15,18) -109.1298 -DE/DX = 0.0 ! ! D72 D(7,13,15,19) 70.471 -DE/DX = 0.0 ! ! D73 D(12,13,15,18) -1.2285 -DE/DX = 0.0 ! ! D74 D(12,13,15,19) 178.3724 -DE/DX = 0.0 ! ! D75 D(21,13,15,18) 155.0321 -DE/DX = 0.0 ! ! D76 D(21,13,15,19) -25.3671 -DE/DX = 0.0 ! ! D77 D(12,14,18,15) 3.1571 -DE/DX = 0.0 ! ! D78 D(12,14,18,20) -176.8632 -DE/DX = 0.0 ! ! D79 D(16,14,18,15) -114.9023 -DE/DX = 0.0 ! ! D80 D(16,14,18,20) 65.0774 -DE/DX = 0.0 ! ! D81 D(17,14,18,15) 124.3791 -DE/DX = 0.0 ! ! D82 D(17,14,18,20) -55.6412 -DE/DX = 0.0 ! ! D83 D(13,15,18,14) -1.328 -DE/DX = 0.0 ! ! D84 D(13,15,18,20) 178.694 -DE/DX = 0.0 ! ! D85 D(19,15,18,14) 179.0964 -DE/DX = 0.0 ! ! D86 D(19,15,18,20) -0.8817 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.955260 -0.036219 -0.743370 2 1 0 3.059117 -0.111885 -0.561300 3 1 0 1.784431 -0.028331 -1.843200 4 6 0 1.226705 -1.152225 -0.008325 5 6 0 0.936391 -0.662146 1.292136 6 1 0 0.607700 -1.266458 2.136201 7 6 0 1.386877 1.166376 -0.017980 8 6 0 1.021713 0.745640 1.276477 9 1 0 0.754006 1.402117 2.103930 10 1 0 1.364815 -2.202451 -0.265365 11 1 0 1.564687 2.189595 -0.340214 12 6 0 -0.531763 -0.711841 -0.972798 13 6 0 -0.530841 0.712164 -1.001842 14 6 0 -1.660721 -1.165612 -0.064270 15 6 0 -1.573424 1.186285 -0.080209 16 1 0 -2.440092 -1.710842 -0.655422 17 1 0 -1.307752 -1.835794 0.755998 18 6 0 -2.214833 0.128286 0.476874 19 1 0 -1.759238 2.245085 0.099739 20 1 0 -3.018437 0.141212 1.210683 21 1 0 -0.173387 1.322926 -1.833214 22 1 0 -0.254621 -1.331301 -1.832235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121327 0.000000 3 H 1.113046 1.809717 0.000000 4 C 1.522022 2.178491 2.222828 0.000000 5 C 2.360755 2.871233 3.309264 1.419739 0.000000 6 H 3.409007 3.823479 4.330506 2.234996 1.088887 7 C 1.515086 2.173830 2.217386 2.324146 2.294087 8 C 2.358515 2.874681 3.303506 2.301006 1.410456 9 H 3.408656 3.835257 4.322938 3.348093 2.225636 10 H 2.295577 2.707157 2.718904 1.090009 2.232016 11 H 2.295502 2.753000 2.688206 3.375225 3.345407 12 C 2.587351 3.663836 2.567010 2.053376 2.699605 13 C 2.609135 3.709573 2.572295 2.748088 3.050218 14 C 3.848640 4.861507 4.040677 2.887999 2.972929 15 C 3.792876 4.834990 3.982288 3.648906 3.405759 16 H 4.704382 5.727724 4.699814 3.765127 4.036506 17 H 4.016693 4.876134 4.425421 2.734031 2.588642 18 C 4.348073 5.380524 4.626163 3.703959 3.349574 19 H 4.439896 5.404519 4.636919 4.524295 4.140074 20 H 5.346725 6.335665 5.694075 4.602194 4.036419 21 H 2.750669 3.758395 2.378875 3.378883 3.865221 22 H 2.783242 3.752747 2.419831 2.356489 3.409981 6 7 8 9 10 6 H 0.000000 7 C 3.341600 0.000000 8 C 2.226897 1.409249 0.000000 9 H 2.672777 2.226792 1.089637 0.000000 10 H 2.686415 3.377969 3.344583 4.356553 0.000000 11 H 4.358068 1.087395 2.234617 2.692799 4.397228 12 C 3.357357 2.849658 3.097866 3.948199 2.513839 13 C 3.880533 2.202710 2.757223 3.431135 3.553996 14 C 3.161958 3.837729 3.556113 4.138264 3.204582 15 C 3.960520 2.961021 2.961334 3.199058 4.488993 16 H 4.156883 4.830155 4.663757 5.244692 3.856311 17 H 2.428593 4.107686 3.515836 4.068394 2.884482 18 C 3.558845 3.780850 3.390534 3.617176 4.335566 19 H 4.698990 3.327988 3.371458 3.323217 5.447346 20 H 3.998373 4.686935 4.085642 4.076652 5.185014 21 H 4.803256 2.398751 3.381080 4.045668 4.153613 22 H 4.061562 3.496344 3.950544 4.897172 2.415896 11 12 13 14 15 11 H 0.000000 12 C 3.635051 0.000000 13 C 2.647979 1.424302 0.000000 14 C 4.662276 1.518511 2.383634 0.000000 15 C 3.304841 2.341934 1.470094 2.353571 0.000000 16 H 5.599198 2.177257 3.104223 1.119890 3.078202 17 H 5.065209 2.203217 3.191501 1.116500 3.146869 18 C 4.381940 2.374887 2.315889 1.507995 1.356875 19 H 3.353374 3.376454 2.252173 3.416059 1.089938 20 H 5.254158 3.417431 3.377778 2.275233 2.201509 21 H 2.449707 2.238086 1.091780 3.396196 2.247621 22 H 4.234704 1.095066 2.222971 2.265010 3.338724 16 17 18 19 20 16 H 0.000000 17 H 1.813812 0.000000 18 C 2.171457 2.181357 0.000000 19 H 4.084505 4.157894 2.197870 0.000000 20 H 2.692013 2.653626 1.088311 2.691851 0.000000 21 H 3.965967 4.238905 3.306233 2.664884 4.330827 22 H 2.511020 2.839463 3.362263 4.334389 4.366500 21 22 21 H 0.000000 22 H 2.655470 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 1.932700 -0.163088 -0.773648 2 1 0 3.036759 -0.266481 -0.607098 3 1 0 1.738974 -0.227891 -1.867788 4 6 0 1.180462 -1.195527 0.053854 5 6 0 0.935504 -0.602824 1.320486 6 1 0 0.603393 -1.132287 2.212140 7 6 0 1.423192 1.108822 -0.127017 8 6 0 1.070755 0.796049 1.201118 9 1 0 0.844301 1.519780 1.983576 10 1 0 1.275451 -2.265915 -0.128811 11 1 0 1.630599 2.098922 -0.525906 12 6 0 -0.581195 -0.760478 -0.907212 13 6 0 -0.529975 0.656738 -1.039537 14 6 0 -1.706133 -1.105497 0.052660 15 6 0 -1.535157 1.234299 -0.135540 16 1 0 -2.516862 -1.662424 -0.482789 17 1 0 -1.360034 -1.727676 0.912706 18 6 0 -2.202026 0.243649 0.508671 19 1 0 -1.679137 2.309467 -0.029487 20 1 0 -2.988909 0.339142 1.254404 21 1 0 -0.168626 1.192473 -1.919536 22 1 0 -0.344669 -1.449962 -1.724426 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3812441 1.3613319 1.2786054 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.48860 -1.36181 -1.09138 -1.08449 -1.01867 Alpha occ. eigenvalues -- -1.00721 -0.75872 -0.75564 -0.72278 -0.68910 Alpha occ. eigenvalues -- -0.64237 -0.60968 -0.56707 -0.51574 -0.48086 Alpha occ. eigenvalues -- -0.47637 -0.47371 -0.47020 -0.45708 -0.45516 Alpha occ. eigenvalues -- -0.44821 -0.44440 -0.41061 -0.37182 -0.32443 Alpha occ. eigenvalues -- -0.29267 Alpha virt. eigenvalues -- 0.00945 0.03607 0.06392 0.10894 0.14997 Alpha virt. eigenvalues -- 0.15061 0.15399 0.15779 0.16203 0.16306 Alpha virt. eigenvalues -- 0.16421 0.16817 0.16950 0.17328 0.17401 Alpha virt. eigenvalues -- 0.17839 0.18719 0.19120 0.19913 0.20143 Alpha virt. eigenvalues -- 0.20761 0.20837 0.20926 0.21311 0.22833 Alpha virt. eigenvalues -- 0.23009 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.133471 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.895828 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.900611 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124744 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174193 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862155 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.142026 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.148504 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861092 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872536 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866831 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.147449 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.148280 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.124175 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.141602 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.903175 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.895900 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.186267 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 19 H 0.864394 0.000000 0.000000 0.000000 20 H 0.000000 0.863918 0.000000 0.000000 21 H 0.000000 0.000000 0.867251 0.000000 22 H 0.000000 0.000000 0.000000 0.875596 Mulliken charges: 1 1 C -0.133471 2 H 0.104172 3 H 0.099389 4 C -0.124744 5 C -0.174193 6 H 0.137845 7 C -0.142026 8 C -0.148504 9 H 0.138908 10 H 0.127464 11 H 0.133169 12 C -0.147449 13 C -0.148280 14 C -0.124175 15 C -0.141602 16 H 0.096825 17 H 0.104100 18 C -0.186267 19 H 0.135606 20 H 0.136082 21 H 0.132749 22 H 0.124404 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070090 4 C 0.002719 5 C -0.036348 7 C -0.008857 8 C -0.009596 12 C -0.023046 13 C -0.015531 14 C 0.076750 15 C -0.005996 18 C -0.050185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2648 Y= -0.3281 Z= -0.4505 Tot= 0.6170 N-N= 2.924956500500D+02 E-N=-5.155829337767D+02 KE=-3.422599942569D+01 1\1\GINC-DYN231-243\FTS\RAM1\ZDO\C10H12\TAM10\11-Jan-2016\0\\# opt=(ca lcfc,ts) freq am1 geom=connectivity\\Title Card Required\\0,1\C,1.9552 602414,-0.0362194619,-0.7433696734\H,3.05911713,-0.11188542,-0.5613000 561\H,1.7844309856,-0.0283309086,-1.8432000894\C,1.226704747,-1.152224 7901,-0.0083246323\C,0.9363905123,-0.6621459381,1.2921361092\H,0.60770 04274,-1.2664577191,2.1362009059\C,1.3868766742,1.1663756337,-0.017980 4782\C,1.0217128465,0.7456401498,1.2764766374\H,0.7540057157,1.4021169 013,2.1039299242\H,1.3648147692,-2.2024507063,-0.2653648692\H,1.564687 2153,2.1895948703,-0.3402140928\C,-0.5317628754,-0.711841367,-0.972797 7686\C,-0.5308408439,0.7121639878,-1.0018420712\C,-1.6607214038,-1.165 6119032,-0.0642703952\C,-1.5734235681,1.1862850339,-0.0802089691\H,-2. 4400916307,-1.7108416036,-0.6554224847\H,-1.3077522019,-1.8357935078,0 .7559981671\C,-2.2148333828,0.1282863984,0.4768735879\H,-1.7592377407, 2.2450846919,0.0997387658\H,-3.0184369616,0.1412120818,1.2106828163\H, -0.1733870174,1.3229263991,-1.8332141731\H,-0.254620638,-1.3313008224, -1.8322351603\\Version=EM64M-G09RevD.01\State=1-A\HF=0.1724026\RMSD=2. 665e-09\RMSF=2.240e-05\Dipole=0.1121751,-0.1120721,-0.1838044\PG=C01 [ X(C10H12)]\\@ Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 0 hours 0 minutes 3.7 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 11 16:58:11 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.9552602414,-0.0362194619,-0.7433696734 H,0,3.05911713,-0.11188542,-0.5613000561 H,0,1.7844309856,-0.0283309086,-1.8432000894 C,0,1.226704747,-1.1522247901,-0.0083246323 C,0,0.9363905123,-0.6621459381,1.2921361092 H,0,0.6077004274,-1.2664577191,2.1362009059 C,0,1.3868766742,1.1663756337,-0.0179804782 C,0,1.0217128465,0.7456401498,1.2764766374 H,0,0.7540057157,1.4021169013,2.1039299242 H,0,1.3648147692,-2.2024507063,-0.2653648692 H,0,1.5646872153,2.1895948703,-0.3402140928 C,0,-0.5317628754,-0.711841367,-0.9727977686 C,0,-0.5308408439,0.7121639878,-1.0018420712 C,0,-1.6607214038,-1.1656119032,-0.0642703952 C,0,-1.5734235681,1.1862850339,-0.0802089691 H,0,-2.4400916307,-1.7108416036,-0.6554224847 H,0,-1.3077522019,-1.8357935078,0.7559981671 C,0,-2.2148333828,0.1282863984,0.4768735879 H,0,-1.7592377407,2.2450846919,0.0997387658 H,0,-3.0184369616,0.1412120818,1.2106828163 H,0,-0.1733870174,1.3229263991,-1.8332141731 H,0,-0.254620638,-1.3313008224,-1.8322351603 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1213 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.113 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.522 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.5151 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4197 calculate D2E/DX2 analytically ! ! R6 R(4,10) 1.09 calculate D2E/DX2 analytically ! ! R7 R(4,12) 2.0534 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0889 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.4105 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.4092 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.0874 calculate D2E/DX2 analytically ! ! R12 R(7,13) 2.2027 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0896 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4243 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.5185 calculate D2E/DX2 analytically ! ! R16 R(12,22) 1.0951 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.4701 calculate D2E/DX2 analytically ! ! R18 R(13,21) 1.0918 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.1199 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.1165 calculate D2E/DX2 analytically ! ! R21 R(14,18) 1.508 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.3569 calculate D2E/DX2 analytically ! ! R23 R(15,19) 1.0899 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0883 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.1803 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0796 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 110.1895 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 114.138 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 114.1979 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 99.8582 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 106.6869 calculate D2E/DX2 analytically ! ! A8 A(1,4,10) 122.1368 calculate D2E/DX2 analytically ! ! A9 A(1,4,12) 91.4804 calculate D2E/DX2 analytically ! ! A10 A(5,4,10) 125.0649 calculate D2E/DX2 analytically ! ! A11 A(5,4,12) 100.4333 calculate D2E/DX2 analytically ! ! A12 A(10,4,12) 101.7935 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 125.4639 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 108.7837 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 125.5066 calculate D2E/DX2 analytically ! ! A16 A(1,7,8) 107.4583 calculate D2E/DX2 analytically ! ! A17 A(1,7,11) 122.9344 calculate D2E/DX2 analytically ! ! A18 A(1,7,13) 87.0816 calculate D2E/DX2 analytically ! ! A19 A(8,7,11) 126.5484 calculate D2E/DX2 analytically ! ! A20 A(8,7,13) 97.0722 calculate D2E/DX2 analytically ! ! A21 A(11,7,13) 101.7732 calculate D2E/DX2 analytically ! ! A22 A(5,8,7) 108.8966 calculate D2E/DX2 analytically ! ! A23 A(5,8,9) 125.3128 calculate D2E/DX2 analytically ! ! A24 A(7,8,9) 125.5434 calculate D2E/DX2 analytically ! ! A25 A(4,12,13) 102.9116 calculate D2E/DX2 analytically ! ! A26 A(4,12,14) 106.9523 calculate D2E/DX2 analytically ! ! A27 A(4,12,22) 91.7523 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.1464 calculate D2E/DX2 analytically ! ! A29 A(13,12,22) 123.3256 calculate D2E/DX2 analytically ! ! A30 A(14,12,22) 119.2539 calculate D2E/DX2 analytically ! ! A31 A(7,13,12) 101.3977 calculate D2E/DX2 analytically ! ! A32 A(7,13,15) 105.7186 calculate D2E/DX2 analytically ! ! A33 A(7,13,21) 86.5444 calculate D2E/DX2 analytically ! ! A34 A(12,13,15) 108.011 calculate D2E/DX2 analytically ! ! A35 A(12,13,21) 125.1026 calculate D2E/DX2 analytically ! ! A36 A(15,13,21) 121.949 calculate D2E/DX2 analytically ! ! A37 A(12,14,16) 110.3079 calculate D2E/DX2 analytically ! ! A38 A(12,14,17) 112.575 calculate D2E/DX2 analytically ! ! A39 A(12,14,18) 103.3845 calculate D2E/DX2 analytically ! ! A40 A(16,14,17) 108.3962 calculate D2E/DX2 analytically ! ! A41 A(16,14,18) 110.5756 calculate D2E/DX2 analytically ! ! A42 A(17,14,18) 111.5651 calculate D2E/DX2 analytically ! ! A43 A(13,15,18) 109.9477 calculate D2E/DX2 analytically ! ! A44 A(13,15,19) 122.5276 calculate D2E/DX2 analytically ! ! A45 A(18,15,19) 127.5233 calculate D2E/DX2 analytically ! ! A46 A(14,18,15) 110.3652 calculate D2E/DX2 analytically ! ! A47 A(14,18,20) 121.5655 calculate D2E/DX2 analytically ! ! A48 A(15,18,20) 128.0693 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 88.5529 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,10) -65.1609 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,12) -170.0935 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -149.5877 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,10) 56.6985 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,12) -48.2341 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) -27.3274 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,10) 178.9588 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,12) 74.0262 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -88.8641 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,11) 72.4905 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,13) 174.6362 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,8) 149.1507 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,11) -49.4948 calculate D2E/DX2 analytically ! ! D15 D(3,1,7,13) 52.6509 calculate D2E/DX2 analytically ! ! D16 D(4,1,7,8) 26.933 calculate D2E/DX2 analytically ! ! D17 D(4,1,7,11) -171.7125 calculate D2E/DX2 analytically ! ! D18 D(4,1,7,13) -69.5668 calculate D2E/DX2 analytically ! ! D19 D(1,4,5,6) -166.6776 calculate D2E/DX2 analytically ! ! D20 D(1,4,5,8) 18.773 calculate D2E/DX2 analytically ! ! D21 D(10,4,5,6) -13.9457 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,8) 171.5049 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,6) 98.5832 calculate D2E/DX2 analytically ! ! D24 D(12,4,5,8) -75.9662 calculate D2E/DX2 analytically ! ! D25 D(1,4,12,13) -39.7625 calculate D2E/DX2 analytically ! ! D26 D(1,4,12,14) -153.5858 calculate D2E/DX2 analytically ! ! D27 D(1,4,12,22) 85.0522 calculate D2E/DX2 analytically ! ! D28 D(5,4,12,13) 67.5045 calculate D2E/DX2 analytically ! ! D29 D(5,4,12,14) -46.3188 calculate D2E/DX2 analytically ! ! D30 D(5,4,12,22) -167.6808 calculate D2E/DX2 analytically ! ! D31 D(10,4,12,13) -163.0603 calculate D2E/DX2 analytically ! ! D32 D(10,4,12,14) 83.1164 calculate D2E/DX2 analytically ! ! D33 D(10,4,12,22) -38.2456 calculate D2E/DX2 analytically ! ! D34 D(4,5,8,7) -0.9836 calculate D2E/DX2 analytically ! ! D35 D(4,5,8,9) 173.5541 calculate D2E/DX2 analytically ! ! D36 D(6,5,8,7) -175.5301 calculate D2E/DX2 analytically ! ! D37 D(6,5,8,9) -0.9924 calculate D2E/DX2 analytically ! ! D38 D(1,7,8,5) -17.3632 calculate D2E/DX2 analytically ! ! D39 D(1,7,8,9) 168.1148 calculate D2E/DX2 analytically ! ! D40 D(11,7,8,5) -177.8506 calculate D2E/DX2 analytically ! ! D41 D(11,7,8,9) 7.6274 calculate D2E/DX2 analytically ! ! D42 D(13,7,8,5) 71.7908 calculate D2E/DX2 analytically ! ! D43 D(13,7,8,9) -102.7312 calculate D2E/DX2 analytically ! ! D44 D(1,7,13,12) 37.8051 calculate D2E/DX2 analytically ! ! D45 D(1,7,13,15) 150.4123 calculate D2E/DX2 analytically ! ! D46 D(1,7,13,21) -87.33 calculate D2E/DX2 analytically ! ! D47 D(8,7,13,12) -69.4352 calculate D2E/DX2 analytically ! ! D48 D(8,7,13,15) 43.172 calculate D2E/DX2 analytically ! ! D49 D(8,7,13,21) 165.4297 calculate D2E/DX2 analytically ! ! D50 D(11,7,13,12) 160.861 calculate D2E/DX2 analytically ! ! D51 D(11,7,13,15) -86.5318 calculate D2E/DX2 analytically ! ! D52 D(11,7,13,21) 35.7259 calculate D2E/DX2 analytically ! ! D53 D(4,12,13,7) 1.1323 calculate D2E/DX2 analytically ! ! D54 D(4,12,13,15) -109.7316 calculate D2E/DX2 analytically ! ! D55 D(4,12,13,21) 94.9475 calculate D2E/DX2 analytically ! ! D56 D(14,12,13,7) 114.0824 calculate D2E/DX2 analytically ! ! D57 D(14,12,13,15) 3.2185 calculate D2E/DX2 analytically ! ! D58 D(14,12,13,21) -152.1024 calculate D2E/DX2 analytically ! ! D59 D(22,12,13,7) -99.72 calculate D2E/DX2 analytically ! ! D60 D(22,12,13,15) 149.4162 calculate D2E/DX2 analytically ! ! D61 D(22,12,13,21) -5.9048 calculate D2E/DX2 analytically ! ! D62 D(4,12,14,16) -135.36 calculate D2E/DX2 analytically ! ! D63 D(4,12,14,17) -14.143 calculate D2E/DX2 analytically ! ! D64 D(4,12,14,18) 106.3942 calculate D2E/DX2 analytically ! ! D65 D(13,12,14,16) 114.4138 calculate D2E/DX2 analytically ! ! D66 D(13,12,14,17) -124.3692 calculate D2E/DX2 analytically ! ! D67 D(13,12,14,18) -3.832 calculate D2E/DX2 analytically ! ! D68 D(22,12,14,16) -33.3914 calculate D2E/DX2 analytically ! ! D69 D(22,12,14,17) 87.8256 calculate D2E/DX2 analytically ! ! D70 D(22,12,14,18) -151.6372 calculate D2E/DX2 analytically ! ! D71 D(7,13,15,18) -109.1298 calculate D2E/DX2 analytically ! ! D72 D(7,13,15,19) 70.471 calculate D2E/DX2 analytically ! ! D73 D(12,13,15,18) -1.2285 calculate D2E/DX2 analytically ! ! D74 D(12,13,15,19) 178.3724 calculate D2E/DX2 analytically ! ! D75 D(21,13,15,18) 155.0321 calculate D2E/DX2 analytically ! ! D76 D(21,13,15,19) -25.3671 calculate D2E/DX2 analytically ! ! D77 D(12,14,18,15) 3.1571 calculate D2E/DX2 analytically ! ! D78 D(12,14,18,20) -176.8632 calculate D2E/DX2 analytically ! ! D79 D(16,14,18,15) -114.9023 calculate D2E/DX2 analytically ! ! D80 D(16,14,18,20) 65.0774 calculate D2E/DX2 analytically ! ! D81 D(17,14,18,15) 124.3791 calculate D2E/DX2 analytically ! ! D82 D(17,14,18,20) -55.6412 calculate D2E/DX2 analytically ! ! D83 D(13,15,18,14) -1.328 calculate D2E/DX2 analytically ! ! D84 D(13,15,18,20) 178.694 calculate D2E/DX2 analytically ! ! D85 D(19,15,18,14) 179.0964 calculate D2E/DX2 analytically ! ! D86 D(19,15,18,20) -0.8817 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.955260 -0.036219 -0.743370 2 1 0 3.059117 -0.111885 -0.561300 3 1 0 1.784431 -0.028331 -1.843200 4 6 0 1.226705 -1.152225 -0.008325 5 6 0 0.936391 -0.662146 1.292136 6 1 0 0.607700 -1.266458 2.136201 7 6 0 1.386877 1.166376 -0.017980 8 6 0 1.021713 0.745640 1.276477 9 1 0 0.754006 1.402117 2.103930 10 1 0 1.364815 -2.202451 -0.265365 11 1 0 1.564687 2.189595 -0.340214 12 6 0 -0.531763 -0.711841 -0.972798 13 6 0 -0.530841 0.712164 -1.001842 14 6 0 -1.660721 -1.165612 -0.064270 15 6 0 -1.573424 1.186285 -0.080209 16 1 0 -2.440092 -1.710842 -0.655422 17 1 0 -1.307752 -1.835794 0.755998 18 6 0 -2.214833 0.128286 0.476874 19 1 0 -1.759238 2.245085 0.099739 20 1 0 -3.018437 0.141212 1.210683 21 1 0 -0.173387 1.322926 -1.833214 22 1 0 -0.254621 -1.331301 -1.832235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121327 0.000000 3 H 1.113046 1.809717 0.000000 4 C 1.522022 2.178491 2.222828 0.000000 5 C 2.360755 2.871233 3.309264 1.419739 0.000000 6 H 3.409007 3.823479 4.330506 2.234996 1.088887 7 C 1.515086 2.173830 2.217386 2.324146 2.294087 8 C 2.358515 2.874681 3.303506 2.301006 1.410456 9 H 3.408656 3.835257 4.322938 3.348093 2.225636 10 H 2.295577 2.707157 2.718904 1.090009 2.232016 11 H 2.295502 2.753000 2.688206 3.375225 3.345407 12 C 2.587351 3.663836 2.567010 2.053376 2.699605 13 C 2.609135 3.709573 2.572295 2.748088 3.050218 14 C 3.848640 4.861507 4.040677 2.887999 2.972929 15 C 3.792876 4.834990 3.982288 3.648906 3.405759 16 H 4.704382 5.727724 4.699814 3.765127 4.036506 17 H 4.016693 4.876134 4.425421 2.734031 2.588642 18 C 4.348073 5.380524 4.626163 3.703959 3.349574 19 H 4.439896 5.404519 4.636919 4.524295 4.140074 20 H 5.346725 6.335665 5.694075 4.602194 4.036419 21 H 2.750669 3.758395 2.378875 3.378883 3.865221 22 H 2.783242 3.752747 2.419831 2.356489 3.409981 6 7 8 9 10 6 H 0.000000 7 C 3.341600 0.000000 8 C 2.226897 1.409249 0.000000 9 H 2.672777 2.226792 1.089637 0.000000 10 H 2.686415 3.377969 3.344583 4.356553 0.000000 11 H 4.358068 1.087395 2.234617 2.692799 4.397228 12 C 3.357357 2.849658 3.097866 3.948199 2.513839 13 C 3.880533 2.202710 2.757223 3.431135 3.553996 14 C 3.161958 3.837729 3.556113 4.138264 3.204582 15 C 3.960520 2.961021 2.961334 3.199058 4.488993 16 H 4.156883 4.830155 4.663757 5.244692 3.856311 17 H 2.428593 4.107686 3.515836 4.068394 2.884482 18 C 3.558845 3.780850 3.390534 3.617176 4.335566 19 H 4.698990 3.327988 3.371458 3.323217 5.447346 20 H 3.998373 4.686935 4.085642 4.076652 5.185014 21 H 4.803256 2.398751 3.381080 4.045668 4.153613 22 H 4.061562 3.496344 3.950544 4.897172 2.415896 11 12 13 14 15 11 H 0.000000 12 C 3.635051 0.000000 13 C 2.647979 1.424302 0.000000 14 C 4.662276 1.518511 2.383634 0.000000 15 C 3.304841 2.341934 1.470094 2.353571 0.000000 16 H 5.599198 2.177257 3.104223 1.119890 3.078202 17 H 5.065209 2.203217 3.191501 1.116500 3.146869 18 C 4.381940 2.374887 2.315889 1.507995 1.356875 19 H 3.353374 3.376454 2.252173 3.416059 1.089938 20 H 5.254158 3.417431 3.377778 2.275233 2.201509 21 H 2.449707 2.238086 1.091780 3.396196 2.247621 22 H 4.234704 1.095066 2.222971 2.265010 3.338724 16 17 18 19 20 16 H 0.000000 17 H 1.813812 0.000000 18 C 2.171457 2.181357 0.000000 19 H 4.084505 4.157894 2.197870 0.000000 20 H 2.692013 2.653626 1.088311 2.691851 0.000000 21 H 3.965967 4.238905 3.306233 2.664884 4.330827 22 H 2.511020 2.839463 3.362263 4.334389 4.366500 21 22 21 H 0.000000 22 H 2.655470 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 1.932700 -0.163088 -0.773648 2 1 0 3.036759 -0.266481 -0.607098 3 1 0 1.738974 -0.227891 -1.867788 4 6 0 1.180462 -1.195527 0.053854 5 6 0 0.935504 -0.602824 1.320486 6 1 0 0.603393 -1.132287 2.212140 7 6 0 1.423192 1.108822 -0.127017 8 6 0 1.070755 0.796049 1.201118 9 1 0 0.844301 1.519780 1.983576 10 1 0 1.275451 -2.265915 -0.128811 11 1 0 1.630599 2.098922 -0.525906 12 6 0 -0.581195 -0.760478 -0.907212 13 6 0 -0.529975 0.656738 -1.039537 14 6 0 -1.706133 -1.105497 0.052660 15 6 0 -1.535157 1.234299 -0.135540 16 1 0 -2.516862 -1.662424 -0.482789 17 1 0 -1.360034 -1.727676 0.912706 18 6 0 -2.202026 0.243649 0.508671 19 1 0 -1.679137 2.309467 -0.029487 20 1 0 -2.988909 0.339142 1.254404 21 1 0 -0.168626 1.192473 -1.919536 22 1 0 -0.344669 -1.449962 -1.724426 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3812441 1.3613319 1.2786054 Standard basis: VSTO-6G (5D, 7F) There are 52 symmetry adapted cartesian basis functions of A symmetry. There are 52 symmetry adapted basis functions of A symmetry. 52 basis functions, 312 primitive gaussians, 52 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 292.4956500500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 52 RedAO= F EigKep= 0.00D+00 NBF= 52 NBsUse= 52 1.00D-04 EigRej= 0.00D+00 NBFU= 52 Initial guess from the checkpoint file: "TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=907790. 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. SCF Done: E(RAM1) = 0.172402613858 A.U. after 2 cycles NFock= 1 Conv=0.40D-09 -V/T= 1.0050 Range of M.O.s used for correlation: 1 52 NBasis= 52 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 52 NOA= 26 NOB= 26 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=888451. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 69 RMS=2.59D-01 Max=4.76D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=5.13D-02 Max=2.84D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=7.71D-03 Max=7.34D-02 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=2.24D-03 Max=2.37D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=4.66D-04 Max=5.79D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=8.03D-05 Max=7.64D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=1.68D-05 Max=1.32D-04 NDo= 69 LinEq1: Iter= 7 NonCon= 69 RMS=3.76D-06 Max=4.61D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=7.13D-07 Max=5.94D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=1.01D-07 Max=5.88D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 1 RMS=1.18D-08 Max=7.70D-08 NDo= 69 LinEq1: Iter= 11 NonCon= 0 RMS=1.46D-09 Max=1.04D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 91.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.48860 -1.36181 -1.09138 -1.08449 -1.01867 Alpha occ. eigenvalues -- -1.00721 -0.75872 -0.75564 -0.72278 -0.68910 Alpha occ. eigenvalues -- -0.64237 -0.60968 -0.56707 -0.51574 -0.48086 Alpha occ. eigenvalues -- -0.47637 -0.47371 -0.47020 -0.45708 -0.45516 Alpha occ. eigenvalues -- -0.44821 -0.44440 -0.41061 -0.37182 -0.32443 Alpha occ. eigenvalues -- -0.29267 Alpha virt. eigenvalues -- 0.00945 0.03607 0.06392 0.10894 0.14997 Alpha virt. eigenvalues -- 0.15061 0.15399 0.15779 0.16203 0.16306 Alpha virt. eigenvalues -- 0.16421 0.16817 0.16950 0.17328 0.17401 Alpha virt. eigenvalues -- 0.17839 0.18719 0.19120 0.19913 0.20143 Alpha virt. eigenvalues -- 0.20761 0.20837 0.20926 0.21311 0.22833 Alpha virt. eigenvalues -- 0.23009 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.133471 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.895828 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.900611 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124744 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174193 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862155 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.142026 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.148504 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861092 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872536 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866831 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.147449 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.148280 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.124175 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.141602 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.903175 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.895900 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.186267 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 19 H 0.864394 0.000000 0.000000 0.000000 20 H 0.000000 0.863918 0.000000 0.000000 21 H 0.000000 0.000000 0.867251 0.000000 22 H 0.000000 0.000000 0.000000 0.875596 Mulliken charges: 1 1 C -0.133471 2 H 0.104172 3 H 0.099389 4 C -0.124744 5 C -0.174193 6 H 0.137845 7 C -0.142026 8 C -0.148504 9 H 0.138908 10 H 0.127464 11 H 0.133169 12 C -0.147449 13 C -0.148280 14 C -0.124175 15 C -0.141602 16 H 0.096825 17 H 0.104100 18 C -0.186267 19 H 0.135606 20 H 0.136082 21 H 0.132749 22 H 0.124404 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070090 4 C 0.002719 5 C -0.036348 7 C -0.008857 8 C -0.009596 12 C -0.023046 13 C -0.015531 14 C 0.076750 15 C -0.005996 18 C -0.050185 APT charges: 1 1 C -0.137533 2 H 0.063734 3 H 0.048965 4 C 0.006630 5 C -0.169483 6 H 0.121800 7 C -0.017408 8 C -0.153311 9 H 0.123935 10 H 0.082110 11 H 0.082746 12 C -0.112915 13 C -0.094456 14 C -0.089611 15 C -0.086547 16 H 0.049574 17 H 0.049176 18 C -0.154294 19 H 0.111352 20 H 0.127268 21 H 0.075077 22 H 0.073172 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024834 4 C 0.088740 5 C -0.047684 7 C 0.065338 8 C -0.029376 12 C -0.039743 13 C -0.019379 14 C 0.009139 15 C 0.024805 18 C -0.027026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2648 Y= -0.3281 Z= -0.4505 Tot= 0.6170 N-N= 2.924956500500D+02 E-N=-5.155829337731D+02 KE=-3.422599942627D+01 Exact polarizability: 101.881 7.602 91.203 -0.498 -3.358 81.471 Approx polarizability: 69.955 8.035 82.078 1.956 -6.602 70.563 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 --- -881.2773 -1.5172 -0.2342 -0.0054 0.3894 2.8378 Low frequencies --- 3.4794 107.7970 149.2658 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.2726716 2.1045899 2.5366471 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 -- -881.2773 107.7969 149.2658 Red. masses -- 7.3859 3.3120 3.9342 Frc consts -- 3.3797 0.0227 0.0516 IR Inten -- 8.7557 0.0476 0.1034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.00 0.10 -0.02 0.00 -0.05 -0.05 2 1 0.01 0.02 -0.11 0.02 0.22 -0.06 0.00 -0.12 -0.13 3 1 -0.14 0.00 0.04 -0.02 0.12 -0.02 -0.09 -0.04 -0.03 4 6 0.34 -0.05 0.24 0.15 -0.03 -0.06 -0.01 0.00 0.02 5 6 0.02 -0.11 -0.06 0.13 -0.15 -0.01 0.15 0.03 0.04 6 1 -0.11 0.04 -0.02 0.24 -0.24 -0.03 0.19 0.05 0.07 7 6 0.26 0.03 0.18 -0.14 0.00 0.06 0.13 -0.02 -0.01 8 6 0.02 0.09 -0.08 -0.04 -0.12 0.07 0.24 0.02 0.02 9 1 -0.13 -0.01 -0.03 -0.09 -0.20 0.12 0.37 0.04 0.04 10 1 -0.09 -0.02 -0.06 0.21 -0.01 -0.16 -0.07 -0.01 0.04 11 1 -0.02 0.00 -0.03 -0.22 0.05 0.14 0.14 -0.03 -0.04 12 6 -0.31 0.13 -0.22 -0.02 -0.03 0.08 0.02 0.05 0.08 13 6 -0.26 -0.12 -0.15 0.02 -0.04 -0.03 -0.01 0.06 0.13 14 6 -0.03 0.01 0.00 0.00 0.08 0.14 -0.06 -0.02 -0.04 15 6 -0.02 0.00 0.01 -0.04 0.06 -0.15 -0.17 -0.01 -0.01 16 1 -0.05 -0.02 0.06 0.02 -0.05 0.23 0.07 -0.15 -0.10 17 1 0.08 0.02 -0.04 0.03 0.24 0.24 -0.08 0.09 0.05 18 6 -0.02 0.00 0.03 -0.06 0.13 -0.07 -0.26 -0.05 -0.17 19 1 0.03 0.00 0.01 -0.06 0.07 -0.30 -0.25 -0.02 -0.02 20 1 0.01 0.00 0.06 -0.11 0.21 -0.13 -0.43 -0.10 -0.34 21 1 0.32 0.09 0.23 0.03 -0.13 -0.09 0.03 0.09 0.16 22 1 0.32 -0.12 0.21 -0.05 -0.11 0.13 0.05 0.10 0.04 4 5 6 A A A Frequencies -- 199.5483 268.3943 290.4115 Red. masses -- 4.4073 3.1027 3.7621 Frc consts -- 0.1034 0.1317 0.1869 IR Inten -- 1.0297 0.3022 0.5813 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.00 -0.07 0.10 -0.02 -0.18 -0.05 0.01 2 1 0.04 0.17 0.01 -0.06 0.10 -0.09 -0.16 -0.02 -0.06 3 1 0.02 -0.28 0.01 -0.12 0.12 -0.02 -0.23 -0.09 0.02 4 6 0.22 -0.09 0.15 -0.02 0.06 0.00 -0.10 -0.02 0.11 5 6 0.13 0.00 0.07 0.10 0.04 0.04 0.12 -0.01 0.15 6 1 0.22 0.05 0.13 0.18 0.01 0.05 0.31 0.00 0.22 7 6 -0.24 -0.08 -0.17 -0.04 0.07 0.04 -0.15 -0.03 0.03 8 6 -0.12 0.00 -0.09 0.11 0.04 0.08 0.13 -0.02 0.11 9 1 -0.22 0.07 -0.18 0.22 0.01 0.13 0.34 -0.01 0.17 10 1 0.17 -0.09 0.16 0.04 0.07 0.00 -0.19 -0.03 0.11 11 1 -0.23 -0.09 -0.20 -0.12 0.09 0.04 -0.18 -0.04 0.00 12 6 -0.02 0.08 -0.04 -0.06 -0.14 0.01 0.01 0.07 -0.14 13 6 0.08 0.09 0.10 0.04 -0.14 -0.03 -0.05 0.08 -0.13 14 6 -0.06 0.03 -0.13 -0.21 -0.02 -0.12 0.12 0.00 -0.06 15 6 0.06 0.04 0.16 0.16 -0.04 0.03 -0.06 0.02 -0.11 16 1 -0.04 0.07 -0.19 -0.27 0.20 -0.26 0.08 0.00 0.01 17 1 -0.08 -0.02 -0.15 -0.39 -0.18 -0.16 0.23 -0.03 -0.12 18 6 -0.05 0.01 -0.03 0.01 0.02 -0.02 0.13 -0.02 0.03 19 1 0.15 0.04 0.30 0.36 -0.02 0.12 -0.17 0.01 -0.15 20 1 -0.12 -0.05 -0.09 0.05 0.11 0.01 0.25 -0.07 0.16 21 1 -0.14 0.10 0.01 0.05 -0.19 -0.05 -0.07 0.10 -0.13 22 1 0.12 0.10 -0.01 -0.05 -0.18 0.05 0.06 0.08 -0.13 7 8 9 A A A Frequencies -- 398.8555 457.8850 525.5132 Red. masses -- 1.9953 1.9914 2.1737 Frc consts -- 0.1870 0.2460 0.3537 IR Inten -- 1.3024 3.3225 0.7532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 -0.03 0.16 0.00 0.13 0.00 -0.02 0.01 2 1 -0.08 -0.02 -0.14 0.10 0.05 0.59 -0.02 -0.21 0.06 3 1 -0.18 0.03 -0.02 0.54 -0.04 0.07 0.03 0.09 0.00 4 6 -0.05 0.01 0.01 -0.06 0.02 -0.05 -0.12 0.02 -0.04 5 6 -0.04 0.01 0.00 0.05 0.00 -0.01 0.20 -0.01 0.06 6 1 -0.02 0.02 0.01 0.11 0.00 0.00 0.63 -0.07 0.18 7 6 -0.02 0.02 0.02 -0.06 0.00 -0.04 0.11 0.01 0.04 8 6 -0.01 0.01 0.02 0.08 0.00 0.00 -0.17 0.02 -0.05 9 1 0.02 0.01 0.03 0.20 -0.01 0.04 -0.55 0.02 -0.16 10 1 -0.07 0.01 0.01 -0.14 0.02 -0.10 -0.17 0.01 -0.05 11 1 0.00 0.02 0.03 -0.16 0.00 -0.10 0.16 0.00 0.04 12 6 -0.05 -0.01 -0.08 -0.10 0.00 -0.09 0.01 0.00 0.00 13 6 0.05 -0.02 0.00 -0.05 -0.01 -0.04 -0.04 0.00 -0.03 14 6 0.09 -0.02 0.06 -0.02 0.00 0.02 -0.01 0.00 -0.01 15 6 0.15 -0.01 0.09 0.00 -0.01 0.03 0.01 0.00 0.01 16 1 0.17 -0.37 0.34 -0.04 -0.12 0.18 0.00 -0.01 -0.02 17 1 0.33 0.30 0.22 0.12 0.11 0.05 0.00 0.02 0.00 18 6 -0.05 -0.01 -0.12 -0.04 0.00 0.00 -0.01 0.00 -0.01 19 1 0.31 0.00 0.25 0.06 -0.01 0.09 0.06 0.00 0.06 20 1 -0.22 0.00 -0.30 -0.04 0.01 0.00 0.01 0.00 0.01 21 1 0.02 0.02 0.01 -0.08 -0.01 -0.05 0.04 0.02 0.02 22 1 -0.07 -0.01 -0.08 -0.13 0.00 -0.09 -0.04 0.02 -0.03 10 11 12 A A A Frequencies -- 600.1895 776.1499 799.1950 Red. masses -- 2.9463 1.3572 2.0819 Frc consts -- 0.6253 0.4817 0.7835 IR Inten -- 2.0624 30.2374 23.0239 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.06 0.01 0.04 0.13 -0.02 -0.07 2 1 0.00 0.01 0.04 -0.08 0.00 0.19 0.15 -0.11 -0.38 3 1 0.03 -0.01 0.01 0.06 0.00 0.02 -0.12 0.07 -0.04 4 6 0.00 -0.02 0.01 -0.04 -0.05 0.00 0.02 0.11 -0.02 5 6 -0.03 -0.04 0.00 0.02 -0.03 -0.04 0.00 0.04 0.08 6 1 -0.09 -0.02 -0.02 -0.02 0.04 -0.01 -0.11 -0.07 -0.03 7 6 0.00 -0.02 0.00 -0.01 0.06 0.00 0.01 -0.13 0.03 8 6 0.03 -0.03 -0.01 0.02 0.01 -0.05 -0.01 0.00 0.10 9 1 0.09 -0.04 0.02 -0.04 -0.05 -0.01 -0.17 0.11 -0.04 10 1 0.06 -0.02 0.02 -0.17 -0.04 -0.09 0.12 0.09 0.12 11 1 -0.14 -0.01 -0.05 -0.24 0.05 -0.13 -0.15 -0.11 0.00 12 6 0.18 0.03 0.14 0.02 0.00 0.00 0.00 -0.05 -0.10 13 6 -0.24 0.00 -0.20 0.00 -0.03 0.02 -0.04 -0.02 -0.04 14 6 0.05 0.03 -0.01 0.07 0.02 0.04 0.03 0.06 0.00 15 6 0.05 0.04 0.09 0.04 0.00 0.04 0.00 -0.02 0.04 16 1 0.20 0.03 -0.25 -0.02 0.30 -0.16 -0.09 0.21 0.01 17 1 -0.18 0.03 0.07 -0.09 -0.24 -0.11 0.04 -0.06 -0.10 18 6 -0.06 0.01 -0.05 0.03 0.01 0.03 -0.02 0.02 0.07 19 1 0.37 0.04 0.45 -0.19 0.00 -0.28 -0.13 -0.02 -0.18 20 1 -0.05 -0.03 -0.05 -0.47 -0.02 -0.49 -0.38 -0.01 -0.30 21 1 -0.35 -0.04 -0.25 0.08 0.02 0.08 -0.36 -0.01 -0.16 22 1 0.24 -0.05 0.21 0.09 -0.04 0.06 -0.19 -0.03 -0.16 13 14 15 A A A Frequencies -- 813.6971 819.4312 853.3377 Red. masses -- 1.1502 2.9223 3.2013 Frc consts -- 0.4487 1.1561 1.3735 IR Inten -- 13.1410 10.4920 0.0938 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.05 0.01 -0.02 -0.01 0.02 -0.02 2 1 -0.02 0.10 0.09 0.06 0.07 -0.11 0.00 0.10 -0.01 3 1 0.05 -0.06 0.00 -0.05 -0.06 0.00 0.01 -0.09 -0.02 4 6 0.03 -0.01 0.01 0.02 0.06 0.02 -0.02 0.04 0.03 5 6 -0.04 0.00 0.00 0.03 -0.02 0.05 0.03 -0.04 0.05 6 1 0.31 -0.05 0.10 -0.26 -0.01 -0.05 -0.32 0.03 -0.03 7 6 0.00 0.02 -0.03 -0.02 -0.02 -0.02 -0.03 0.02 -0.04 8 6 -0.04 -0.02 -0.02 0.02 -0.03 0.01 0.03 -0.04 -0.03 9 1 0.37 -0.01 0.09 -0.19 0.00 -0.07 -0.17 -0.03 -0.10 10 1 0.21 0.00 0.07 -0.37 0.06 -0.19 -0.41 0.04 -0.18 11 1 0.68 0.01 0.27 0.14 0.00 0.09 0.06 0.05 0.08 12 6 -0.01 0.00 -0.02 -0.13 0.14 0.13 0.06 0.09 -0.03 13 6 0.00 0.01 -0.05 0.04 0.14 -0.11 0.13 0.02 -0.12 14 6 0.00 0.02 0.02 -0.07 -0.17 0.11 -0.02 0.14 0.03 15 6 0.01 -0.03 0.01 0.08 -0.01 -0.04 0.01 -0.26 -0.04 16 1 -0.05 0.10 -0.01 -0.08 -0.06 -0.02 0.08 0.11 -0.07 17 1 -0.01 -0.06 -0.04 -0.20 -0.36 0.01 0.06 0.11 -0.02 18 6 -0.01 0.00 0.03 0.11 -0.09 -0.08 -0.17 -0.02 0.14 19 1 -0.05 -0.03 -0.04 -0.14 -0.05 0.09 0.22 -0.24 0.07 20 1 -0.19 0.01 -0.16 -0.09 0.10 -0.31 -0.07 0.15 0.22 21 1 -0.14 0.01 -0.10 -0.09 -0.05 -0.28 0.25 0.25 0.07 22 1 -0.07 -0.03 -0.01 -0.22 0.15 0.09 0.09 -0.15 0.19 16 17 18 A A A Frequencies -- 866.7813 874.9709 897.6129 Red. masses -- 4.1418 1.4552 1.5187 Frc consts -- 1.8334 0.6564 0.7209 IR Inten -- 10.6357 24.2102 0.2019 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 -0.02 0.05 0.02 -0.05 -0.03 0.04 0.07 2 1 0.02 0.19 0.00 0.05 -0.06 -0.08 -0.04 -0.17 0.00 3 1 0.02 -0.13 0.00 0.04 0.01 -0.05 -0.12 0.12 0.07 4 6 -0.06 0.13 0.11 -0.02 0.08 0.02 -0.02 -0.06 0.02 5 6 -0.03 -0.15 0.24 -0.11 -0.03 0.04 -0.03 -0.03 0.01 6 1 -0.38 0.04 0.22 0.52 -0.14 0.20 0.10 0.06 0.11 7 6 0.05 0.08 -0.14 0.02 -0.05 -0.01 0.08 0.07 -0.01 8 6 0.07 -0.20 -0.17 -0.05 -0.03 -0.04 0.05 -0.04 -0.04 9 1 -0.13 -0.07 -0.35 0.42 0.03 0.03 -0.18 -0.07 -0.08 10 1 -0.09 0.18 -0.20 0.03 0.08 0.01 0.63 -0.04 0.20 11 1 0.17 0.19 0.21 -0.46 0.01 -0.12 -0.34 0.09 -0.16 12 6 0.01 -0.09 -0.04 -0.01 0.05 0.03 -0.01 0.03 -0.01 13 6 -0.06 -0.06 0.08 0.01 0.01 -0.01 0.05 0.06 -0.04 14 6 0.02 -0.01 -0.06 -0.01 -0.02 0.02 -0.04 0.01 0.01 15 6 -0.02 0.10 0.04 0.02 -0.02 -0.01 0.03 -0.06 0.00 16 1 -0.03 -0.06 0.10 0.00 -0.01 -0.01 -0.03 -0.04 0.05 17 1 0.09 0.10 0.00 -0.01 -0.05 -0.01 0.01 0.03 0.01 18 6 0.04 0.03 -0.03 0.01 -0.01 0.00 -0.02 -0.02 0.01 19 1 -0.10 0.11 -0.15 0.02 -0.02 0.02 -0.12 -0.07 -0.06 20 1 0.04 -0.10 0.00 -0.03 0.04 -0.05 0.02 0.08 0.05 21 1 -0.13 -0.11 0.02 0.31 0.10 0.17 -0.28 0.00 -0.22 22 1 0.07 0.00 -0.09 0.15 -0.04 0.15 -0.21 0.08 -0.11 19 20 21 A A A Frequencies -- 921.7767 936.0863 956.2628 Red. masses -- 1.2436 1.4098 1.5450 Frc consts -- 0.6226 0.7279 0.8324 IR Inten -- 0.4032 2.7220 5.1985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.07 -0.03 -0.01 -0.05 0.00 0.00 0.00 2 1 -0.09 -0.03 0.30 -0.06 -0.03 0.19 -0.02 -0.15 0.01 3 1 0.28 -0.02 -0.11 0.19 0.01 -0.08 0.01 0.10 0.00 4 6 -0.02 0.03 -0.02 0.00 0.03 -0.01 -0.02 0.00 -0.01 5 6 0.02 0.01 0.03 -0.01 0.01 -0.01 0.14 -0.01 0.05 6 1 -0.18 -0.02 -0.06 0.00 -0.06 -0.05 -0.57 0.10 -0.14 7 6 -0.01 -0.05 -0.01 -0.01 -0.04 0.01 0.03 0.00 0.01 8 6 0.04 -0.01 0.03 0.01 0.01 0.03 -0.15 0.00 -0.05 9 1 -0.25 0.06 -0.12 -0.11 0.03 -0.02 0.63 0.00 0.17 10 1 0.53 0.04 0.22 0.05 0.02 0.05 0.20 0.00 0.06 11 1 0.07 -0.03 0.07 0.07 -0.04 0.04 -0.13 0.00 -0.05 12 6 -0.02 0.01 0.00 0.01 0.03 0.03 0.01 0.00 0.00 13 6 -0.02 0.02 -0.01 -0.01 0.01 -0.03 -0.02 0.01 -0.02 14 6 0.00 -0.02 0.02 -0.06 -0.01 -0.05 -0.01 0.00 0.00 15 6 -0.03 0.01 -0.04 0.10 -0.01 0.10 0.03 -0.01 0.02 16 1 -0.07 0.03 0.06 0.03 -0.23 0.09 0.00 -0.03 0.01 17 1 0.03 -0.07 -0.04 0.09 0.19 0.05 -0.02 0.01 0.02 18 6 0.04 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 19 1 0.17 0.01 0.24 -0.49 -0.03 -0.55 -0.10 -0.01 -0.10 20 1 -0.13 0.01 -0.17 0.11 0.02 0.12 0.03 0.04 0.02 21 1 0.34 0.12 0.20 -0.05 0.04 -0.03 0.10 0.08 0.08 22 1 0.09 -0.05 0.08 0.33 -0.09 0.23 -0.13 0.06 -0.09 22 23 24 A A A Frequencies -- 972.8660 992.9850 1037.2376 Red. masses -- 1.3733 1.4720 1.4771 Frc consts -- 0.7658 0.8552 0.9363 IR Inten -- 1.5151 5.5808 2.0481 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 -0.06 0.00 -0.07 0.07 0.00 0.07 2 1 0.01 -0.17 -0.09 -0.12 -0.27 0.31 0.07 -0.29 -0.27 3 1 -0.09 0.14 0.03 0.27 0.16 -0.12 -0.24 0.24 0.10 4 6 -0.02 -0.02 0.00 0.02 0.04 0.01 -0.05 0.00 -0.02 5 6 0.02 0.00 -0.02 0.00 -0.01 0.02 0.02 0.00 -0.01 6 1 -0.07 0.02 -0.03 -0.04 -0.09 -0.04 -0.03 0.04 -0.01 7 6 0.00 0.03 0.00 0.04 -0.02 0.01 -0.07 0.02 -0.04 8 6 -0.02 0.00 -0.01 -0.03 0.00 0.01 0.03 -0.01 -0.02 9 1 0.08 -0.06 0.07 0.09 0.03 0.01 -0.05 -0.06 0.00 10 1 -0.07 -0.02 0.00 -0.05 0.05 -0.03 0.17 0.00 0.08 11 1 0.00 0.02 -0.02 -0.07 -0.01 -0.03 0.18 0.00 0.05 12 6 0.00 0.01 0.02 -0.07 0.02 -0.02 -0.05 -0.01 -0.04 13 6 0.04 0.01 0.01 0.08 -0.01 0.05 0.01 0.01 -0.02 14 6 -0.07 0.00 -0.08 0.08 0.01 0.04 0.05 0.01 0.06 15 6 -0.05 0.01 -0.04 -0.03 0.00 -0.01 0.00 0.03 0.04 16 1 -0.16 -0.19 0.30 0.08 0.18 -0.18 -0.06 0.22 -0.03 17 1 0.29 0.17 -0.07 -0.07 -0.18 -0.06 -0.05 -0.18 -0.06 18 6 0.07 0.00 0.08 -0.05 0.00 -0.04 -0.03 -0.02 -0.08 19 1 0.12 0.01 0.19 0.11 0.01 0.09 -0.14 0.01 0.05 20 1 -0.25 -0.04 -0.26 0.14 -0.07 0.16 0.16 -0.13 0.13 21 1 -0.22 -0.11 -0.17 -0.44 -0.28 -0.33 0.13 0.17 0.13 22 1 0.47 -0.15 0.29 0.18 -0.11 0.16 0.20 -0.41 0.38 25 26 27 A A A Frequencies -- 1060.4039 1070.7663 1076.0123 Red. masses -- 1.2166 1.2552 1.2676 Frc consts -- 0.8060 0.8479 0.8647 IR Inten -- 0.1384 3.0810 3.4247 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.01 0.06 -0.01 -0.09 0.01 -0.02 0.01 2 1 -0.04 -0.42 0.02 0.04 0.04 0.00 0.04 0.22 -0.07 3 1 0.07 0.64 -0.05 0.14 -0.01 -0.10 -0.07 -0.25 0.04 4 6 0.04 -0.04 0.02 -0.02 -0.05 0.03 -0.04 0.02 -0.01 5 6 -0.02 0.00 0.01 0.01 0.03 -0.03 0.02 -0.01 -0.01 6 1 0.02 0.14 0.11 0.00 0.22 0.08 -0.02 -0.08 -0.07 7 6 -0.06 -0.03 -0.02 0.00 0.05 0.02 0.01 0.02 0.00 8 6 0.03 0.00 -0.01 0.00 -0.03 -0.02 -0.01 0.00 0.00 9 1 0.01 0.11 -0.13 -0.04 -0.18 0.11 -0.02 -0.09 0.08 10 1 -0.13 -0.04 -0.05 -0.25 -0.17 0.59 0.09 0.01 0.11 11 1 0.12 -0.02 0.09 -0.21 0.29 0.51 0.02 -0.01 -0.07 12 6 0.03 0.00 -0.01 0.00 -0.01 -0.01 0.02 0.02 -0.03 13 6 -0.03 -0.01 0.02 0.00 0.00 -0.01 -0.03 0.00 0.04 14 6 -0.01 -0.05 0.01 0.00 0.00 0.01 0.01 -0.09 0.04 15 6 0.01 -0.02 -0.02 0.00 0.01 0.01 0.02 -0.01 -0.02 16 1 0.04 -0.07 -0.03 -0.06 0.05 0.04 -0.14 0.07 0.10 17 1 -0.06 -0.03 0.04 -0.01 -0.03 -0.01 0.20 -0.32 -0.22 18 6 -0.01 0.03 0.02 0.00 0.00 -0.01 -0.06 0.04 -0.02 19 1 0.16 0.01 -0.13 -0.06 -0.01 0.05 0.24 0.04 -0.18 20 1 -0.02 0.27 -0.02 0.02 -0.01 0.01 0.08 0.46 0.08 21 1 -0.03 0.15 0.11 -0.01 -0.01 -0.02 -0.20 0.12 0.04 22 1 0.10 0.26 -0.20 -0.01 0.00 -0.01 0.40 0.18 -0.05 28 29 30 A A A Frequencies -- 1094.9483 1100.7131 1109.9469 Red. masses -- 1.2376 1.2903 1.3864 Frc consts -- 0.8742 0.9211 1.0064 IR Inten -- 2.1602 1.3404 1.7122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 0.02 -0.03 0.01 0.03 0.04 0.01 2 1 0.00 0.28 0.05 -0.01 -0.39 -0.04 0.09 0.49 -0.12 3 1 0.07 0.23 -0.03 -0.04 -0.09 0.02 -0.04 0.15 0.01 4 6 0.01 -0.07 -0.01 0.01 0.03 0.01 -0.08 -0.06 -0.03 5 6 -0.01 0.01 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 6 1 0.00 0.20 0.14 0.00 -0.04 -0.03 -0.03 0.28 0.14 7 6 0.03 -0.06 0.02 -0.04 0.04 -0.02 0.01 -0.07 0.02 8 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 9 1 0.07 0.21 -0.17 -0.05 -0.12 0.09 0.06 0.19 -0.17 10 1 -0.07 -0.04 -0.15 0.10 0.05 -0.03 0.15 -0.06 0.08 11 1 -0.03 -0.07 -0.03 0.02 0.08 0.13 0.03 -0.06 0.07 12 6 0.03 0.00 0.04 -0.03 0.04 0.08 -0.08 0.05 0.01 13 6 0.00 0.01 -0.02 -0.02 -0.02 -0.02 0.02 0.00 0.01 14 6 0.00 0.03 0.00 0.03 0.00 -0.05 0.03 -0.02 -0.02 15 6 0.01 0.00 0.02 0.01 0.01 0.02 0.00 0.01 0.00 16 1 -0.39 0.25 0.35 0.04 -0.05 0.00 0.35 -0.21 -0.31 17 1 0.37 -0.18 -0.30 0.36 -0.16 -0.28 -0.03 -0.02 0.01 18 6 -0.04 -0.01 -0.05 -0.06 0.02 0.03 -0.01 0.02 0.05 19 1 -0.11 -0.02 0.10 0.20 0.06 -0.23 0.22 0.06 -0.21 20 1 0.08 -0.10 0.08 -0.05 -0.20 0.07 -0.07 -0.09 0.00 21 1 0.06 -0.08 -0.05 0.34 -0.41 -0.11 0.06 -0.23 -0.11 22 1 -0.11 -0.02 0.01 -0.16 0.18 -0.08 0.11 -0.03 0.13 31 32 33 A A A Frequencies -- 1127.7960 1134.2465 1136.5070 Red. masses -- 1.0496 1.0464 1.0367 Frc consts -- 0.7866 0.7931 0.7889 IR Inten -- 0.0873 0.4296 0.4555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.01 0.00 -0.05 -0.01 0.00 -0.01 2 1 0.02 0.18 -0.01 0.01 0.01 0.01 -0.01 0.00 0.06 3 1 0.03 0.33 -0.02 0.09 0.00 -0.06 0.02 -0.02 -0.01 4 6 0.00 0.02 0.02 0.00 0.01 0.01 0.01 0.00 0.00 5 6 0.00 -0.02 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 6 1 0.00 -0.27 -0.13 -0.01 0.54 0.32 0.00 0.03 0.02 7 6 0.00 0.01 -0.02 0.00 -0.01 0.01 0.01 0.00 0.00 8 6 0.00 -0.02 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 9 1 -0.05 -0.18 0.13 -0.13 -0.49 0.42 -0.01 -0.04 0.04 10 1 -0.20 -0.09 0.53 0.09 0.06 -0.22 -0.03 0.00 -0.01 11 1 0.20 -0.22 -0.50 0.10 -0.14 -0.26 -0.04 0.01 -0.01 12 6 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.03 13 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 14 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 16 1 -0.02 0.01 0.02 0.01 0.00 -0.02 -0.09 0.00 0.10 17 1 0.02 0.01 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.00 18 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 19 1 0.02 0.00 -0.03 -0.04 -0.01 0.03 0.47 0.10 -0.41 20 1 -0.01 -0.12 0.01 0.00 0.04 0.00 -0.01 -0.47 0.03 21 1 0.10 -0.08 -0.02 0.01 -0.01 0.00 -0.26 0.44 0.15 22 1 -0.06 0.06 -0.05 0.02 0.00 0.00 -0.19 -0.14 0.10 34 35 36 A A A Frequencies -- 1149.1141 1266.8492 1278.2211 Red. masses -- 1.0651 3.0497 1.3197 Frc consts -- 0.8287 2.8838 1.2704 IR Inten -- 0.3081 0.4887 0.0996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.02 -0.01 0.02 0.00 -0.05 0.00 2 1 -0.02 -0.02 0.07 0.03 0.07 0.01 0.03 0.29 -0.02 3 1 0.02 0.05 -0.01 -0.08 0.07 0.03 0.04 0.37 -0.03 4 6 0.02 0.00 0.00 -0.04 0.04 0.01 -0.03 -0.03 0.06 5 6 -0.01 0.00 0.01 0.01 -0.01 -0.03 0.00 0.06 0.03 6 1 0.00 -0.02 -0.01 -0.01 -0.01 -0.04 0.02 -0.36 -0.21 7 6 0.01 0.00 0.00 -0.03 -0.04 0.00 0.03 -0.04 -0.06 8 6 0.00 -0.01 0.00 0.01 0.02 -0.04 0.01 0.05 -0.03 9 1 0.00 -0.02 0.01 -0.02 -0.09 0.05 -0.08 -0.30 0.26 10 1 -0.09 -0.02 0.05 0.12 0.04 0.08 0.13 0.05 -0.30 11 1 -0.01 -0.01 -0.04 0.04 0.00 0.15 -0.12 0.13 0.27 12 6 0.00 -0.01 0.02 -0.14 0.05 0.15 -0.01 -0.03 0.01 13 6 -0.01 0.00 0.01 -0.10 -0.07 0.12 0.03 -0.02 -0.03 14 6 0.01 -0.01 -0.05 0.07 0.17 -0.07 -0.01 0.00 0.02 15 6 -0.01 0.02 0.00 0.07 -0.14 -0.08 0.01 0.02 -0.01 16 1 0.24 -0.22 -0.17 -0.01 0.37 -0.17 0.12 -0.11 -0.07 17 1 0.29 -0.13 -0.24 0.29 0.39 0.01 0.08 -0.12 -0.11 18 6 0.01 0.01 0.01 0.10 -0.12 -0.09 -0.01 0.05 0.01 19 1 -0.06 0.01 0.06 0.03 -0.16 0.01 -0.15 -0.02 0.14 20 1 0.01 0.44 -0.04 0.13 0.21 -0.12 -0.03 -0.17 0.03 21 1 -0.10 0.17 0.08 -0.29 0.14 0.18 -0.05 0.15 0.05 22 1 -0.45 -0.41 0.23 0.00 0.30 -0.02 0.06 0.10 -0.07 37 38 39 A A A Frequencies -- 1285.7405 1310.2068 1322.6543 Red. masses -- 1.3164 2.9753 3.3580 Frc consts -- 1.2822 3.0092 3.4612 IR Inten -- 0.1194 1.5148 4.7921 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 -0.13 -0.12 0.17 -0.02 0.33 0.06 2 1 -0.02 -0.15 0.02 -0.10 0.21 0.26 -0.10 -0.35 0.18 3 1 -0.03 -0.22 0.02 -0.35 0.30 0.18 -0.26 -0.48 0.14 4 6 0.01 0.01 -0.03 0.12 0.23 -0.12 -0.02 -0.05 0.06 5 6 0.00 -0.03 -0.02 0.02 0.04 -0.06 0.03 0.07 -0.08 6 1 -0.01 0.17 0.09 0.02 0.36 0.12 0.03 -0.10 -0.18 7 6 -0.01 0.01 0.02 0.04 -0.12 -0.02 0.06 -0.26 -0.10 8 6 -0.01 -0.02 0.02 0.01 -0.09 -0.08 0.00 0.01 0.00 9 1 0.04 0.14 -0.12 0.00 -0.18 -0.02 -0.07 -0.30 0.25 10 1 -0.06 -0.02 0.15 -0.15 0.13 0.30 -0.15 -0.05 0.11 11 1 0.06 -0.06 -0.13 -0.19 0.04 0.31 -0.03 -0.12 0.18 12 6 -0.04 -0.04 0.04 0.02 -0.01 -0.01 0.00 0.00 0.00 13 6 0.03 -0.06 -0.03 0.01 0.01 -0.01 0.01 0.01 -0.01 14 6 -0.03 0.02 0.03 -0.01 -0.02 0.00 0.02 -0.02 -0.02 15 6 0.04 0.01 -0.04 0.00 0.01 0.00 -0.01 0.00 0.01 16 1 0.23 -0.16 -0.17 -0.02 -0.02 0.02 -0.05 0.02 0.05 17 1 0.21 -0.17 -0.20 -0.03 -0.02 0.01 -0.06 0.01 0.04 18 6 -0.01 0.08 0.01 -0.01 0.02 0.01 -0.01 0.01 0.01 19 1 -0.29 -0.06 0.28 -0.03 0.00 0.03 0.01 0.01 -0.01 20 1 -0.03 -0.35 0.04 -0.02 -0.05 0.02 -0.01 0.05 0.01 21 1 -0.17 0.33 0.12 0.04 -0.04 -0.02 0.04 -0.01 -0.01 22 1 0.17 0.25 -0.15 0.02 0.00 -0.02 -0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1348.0903 1397.8074 1416.5729 Red. masses -- 3.6598 1.2598 3.0515 Frc consts -- 3.9188 1.4502 3.6078 IR Inten -- 2.1151 5.5182 2.5594 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.07 -0.01 -0.06 2 1 0.01 0.04 0.01 0.00 0.00 0.04 -0.01 0.02 0.32 3 1 0.01 0.03 -0.01 -0.04 0.01 0.00 -0.36 0.04 0.03 4 6 0.00 -0.01 -0.01 -0.01 0.02 0.02 -0.07 0.05 0.09 5 6 0.00 0.00 0.01 0.00 -0.02 -0.02 0.02 -0.09 -0.07 6 1 0.00 0.02 0.02 0.01 0.01 0.00 0.01 -0.01 -0.04 7 6 0.01 0.03 0.00 -0.02 -0.01 0.02 -0.08 -0.03 0.09 8 6 -0.01 -0.01 0.02 0.01 0.01 -0.02 0.03 0.07 -0.08 9 1 0.01 0.05 -0.03 0.00 0.00 -0.01 0.02 0.00 -0.03 10 1 0.01 -0.01 0.00 0.03 0.02 0.01 0.13 0.08 0.01 11 1 -0.01 0.01 -0.06 0.02 -0.02 0.01 0.10 -0.08 0.04 12 6 -0.14 -0.05 0.14 0.01 0.02 0.00 0.12 0.14 -0.07 13 6 0.05 0.01 -0.07 -0.03 -0.01 0.04 -0.06 -0.03 0.12 14 6 0.25 -0.17 -0.23 0.04 0.11 -0.04 -0.03 -0.14 0.01 15 6 0.01 -0.02 -0.01 0.03 -0.03 -0.02 0.10 -0.05 -0.11 16 1 -0.36 0.21 0.30 0.05 -0.47 0.49 -0.14 0.13 -0.04 17 1 -0.37 0.20 0.30 -0.51 -0.45 -0.18 0.09 0.13 0.12 18 6 -0.10 0.15 0.09 0.00 -0.01 0.00 -0.03 0.13 0.03 19 1 -0.20 -0.06 0.18 -0.02 -0.04 0.03 -0.23 -0.12 0.23 20 1 -0.08 0.15 0.08 0.01 0.00 -0.01 -0.04 -0.33 0.05 21 1 -0.05 0.30 0.07 -0.04 -0.04 0.01 -0.12 -0.19 -0.02 22 1 -0.05 0.05 0.06 -0.03 0.00 0.01 -0.33 -0.23 0.12 43 44 45 A A A Frequencies -- 1427.8001 1433.8063 1533.1479 Red. masses -- 1.5184 3.2916 5.4965 Frc consts -- 1.8237 3.9869 7.6121 IR Inten -- 4.8023 4.6737 5.8846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.09 0.04 0.00 -0.05 0.01 -0.01 -0.02 2 1 0.05 -0.07 -0.62 -0.05 0.01 0.48 0.02 0.01 -0.10 3 1 0.69 -0.08 -0.07 -0.53 0.03 0.06 0.22 0.02 -0.04 4 6 0.02 0.00 -0.03 0.07 -0.10 -0.09 -0.06 0.08 0.27 5 6 0.00 0.01 0.01 -0.03 0.11 0.12 0.07 0.18 -0.22 6 1 0.00 0.01 0.01 -0.02 -0.06 0.03 0.09 0.02 -0.33 7 6 0.01 -0.02 -0.03 0.07 0.06 -0.09 -0.06 -0.01 0.22 8 6 0.00 0.00 0.00 -0.04 -0.07 0.10 0.01 -0.24 -0.12 9 1 -0.01 -0.03 0.03 -0.02 0.01 0.05 0.10 0.00 -0.34 10 1 -0.04 -0.02 0.04 -0.12 -0.12 -0.10 0.06 0.21 -0.26 11 1 -0.02 0.02 0.05 -0.05 0.09 -0.09 0.04 -0.22 -0.20 12 6 0.01 0.02 -0.02 -0.05 -0.10 -0.03 -0.03 -0.23 0.02 13 6 -0.07 0.04 0.07 -0.16 0.19 0.09 -0.03 0.24 0.00 14 6 0.00 -0.03 0.00 0.01 0.02 0.01 0.00 0.02 0.00 15 6 0.07 -0.05 -0.07 0.13 -0.09 -0.10 0.03 -0.01 -0.01 16 1 -0.01 -0.01 0.01 0.10 -0.03 -0.08 0.07 0.01 -0.10 17 1 -0.01 -0.01 0.01 0.03 -0.04 -0.04 0.12 0.00 -0.05 18 6 -0.01 0.05 0.01 -0.02 0.05 0.01 -0.02 -0.02 0.02 19 1 -0.07 -0.08 0.08 -0.02 -0.11 0.01 0.09 0.02 -0.09 20 1 -0.02 -0.16 0.02 -0.03 -0.21 0.02 -0.03 0.00 0.01 21 1 -0.01 -0.09 0.01 0.18 -0.18 0.00 0.08 0.00 -0.11 22 1 -0.06 -0.12 0.08 0.19 -0.15 0.10 0.07 -0.04 -0.11 46 47 48 A A A Frequencies -- 1562.7131 1591.7387 1746.8683 Red. masses -- 7.4606 6.3783 7.8873 Frc consts -- 10.7345 9.5214 14.1808 IR Inten -- 1.5966 7.8283 0.4976 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.04 -0.01 0.00 0.00 0.00 2 1 0.00 0.02 -0.02 -0.02 -0.16 0.00 0.00 0.00 0.00 3 1 -0.03 0.03 0.01 -0.01 -0.32 0.02 0.00 0.00 0.00 4 6 -0.01 -0.07 0.01 0.07 -0.10 -0.25 0.00 0.00 0.00 5 6 0.03 0.40 -0.01 -0.06 0.20 0.28 0.00 0.01 0.00 6 1 0.06 0.00 -0.23 -0.02 -0.36 -0.06 0.00 0.00 0.00 7 6 0.03 0.08 -0.04 -0.12 -0.05 0.35 -0.01 0.00 -0.02 8 6 -0.06 -0.41 0.11 0.10 0.04 -0.37 0.00 -0.01 0.01 9 1 0.05 0.02 -0.25 -0.01 -0.37 -0.01 0.00 0.01 0.00 10 1 0.08 0.00 -0.23 -0.04 -0.16 0.01 0.00 0.00 0.00 11 1 0.05 -0.03 -0.24 0.05 -0.25 -0.02 0.01 0.01 0.00 12 6 0.04 0.33 -0.05 -0.02 0.02 0.00 0.02 0.02 -0.02 13 6 -0.01 -0.33 0.01 0.03 -0.01 -0.01 0.00 -0.06 0.02 14 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 15 6 -0.02 0.00 0.01 -0.01 0.01 0.00 0.28 0.39 -0.28 16 1 -0.08 0.00 0.11 0.00 0.00 0.00 -0.12 0.10 0.05 17 1 -0.16 0.00 0.06 -0.02 0.00 0.01 -0.06 0.12 0.12 18 6 0.04 0.03 -0.03 0.00 -0.01 0.00 -0.26 -0.43 0.24 19 1 -0.13 -0.04 0.12 0.00 0.01 0.00 -0.12 0.33 0.11 20 1 0.04 -0.02 -0.03 0.00 0.01 0.00 -0.26 0.13 0.23 21 1 -0.08 -0.02 0.18 -0.08 0.01 -0.03 -0.14 0.15 0.05 22 1 -0.12 0.04 0.16 0.07 0.00 0.03 0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 3040.2948 3041.0576 3114.4716 Red. masses -- 1.0865 1.0906 1.0505 Frc consts -- 5.9173 5.9427 6.0037 IR Inten -- 5.5457 2.8234 6.1403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.90 -0.09 0.11 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.03 0.03 0.41 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.06 -0.01 -0.06 0.01 0.05 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.58 0.42 0.37 -0.43 -0.27 -0.30 17 1 0.00 0.00 0.00 0.16 -0.35 0.44 0.26 -0.44 0.63 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 22 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 52 53 54 A A A Frequencies -- 3130.2890 3206.8332 3231.8601 Red. masses -- 1.0558 1.0806 1.0831 Frc consts -- 6.0955 6.5473 6.6654 IR Inten -- 7.0711 17.2152 26.2675 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.42 0.04 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.17 0.05 0.88 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.04 0.01 0.00 -0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 12 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.00 -0.01 -0.01 13 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.03 0.04 -0.06 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.10 0.01 20 1 0.00 0.00 0.00 0.02 0.00 -0.02 -0.04 0.00 0.04 21 1 0.00 0.00 0.00 -0.05 -0.07 0.11 -0.33 -0.48 0.79 22 1 0.00 0.00 0.00 0.22 -0.62 -0.73 -0.03 0.09 0.10 55 56 57 A A A Frequencies -- 3243.9933 3251.7479 3254.2413 Red. masses -- 1.0823 1.0802 1.0809 Frc consts -- 6.7106 6.7298 6.7446 IR Inten -- 26.2287 34.4864 17.0705 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.01 -0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.02 6 1 -0.05 -0.09 0.15 -0.01 -0.02 0.03 0.12 0.19 -0.32 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 -0.05 9 1 -0.02 0.05 0.06 0.01 -0.03 -0.04 -0.18 0.57 0.62 10 1 -0.08 0.95 0.17 0.00 -0.01 0.00 0.00 0.04 0.01 11 1 0.02 0.10 -0.04 0.00 0.00 0.00 -0.06 -0.30 0.12 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 -0.07 -0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 19 1 0.00 0.01 0.00 -0.11 0.85 0.08 -0.01 0.06 0.01 20 1 0.00 0.00 0.00 0.36 -0.04 -0.34 0.01 0.00 -0.01 21 1 0.00 0.00 0.00 0.02 0.02 -0.04 -0.01 -0.01 0.02 22 1 -0.01 0.03 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3258.9265 3265.2273 3268.3042 Red. masses -- 1.0824 1.0935 1.0962 Frc consts -- 6.7729 6.8688 6.8992 IR Inten -- 56.9453 28.8216 23.4291 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 5 6 -0.02 -0.03 0.05 0.00 0.01 -0.01 0.02 0.03 -0.04 6 1 0.21 0.33 -0.56 -0.04 -0.07 0.11 -0.17 -0.28 0.47 7 6 -0.01 -0.05 0.02 0.00 -0.01 0.00 -0.01 -0.05 0.02 8 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.03 9 1 0.01 -0.02 -0.02 -0.03 0.09 0.09 -0.10 0.32 0.35 10 1 0.00 0.04 0.01 0.00 -0.05 -0.01 0.02 -0.20 -0.04 11 1 0.13 0.66 -0.27 0.02 0.12 -0.05 0.11 0.52 -0.22 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.05 0.00 0.05 0.01 0.00 -0.01 19 1 0.00 0.02 0.00 0.06 -0.47 -0.05 -0.01 0.11 0.01 20 1 0.01 0.00 -0.01 0.60 -0.07 -0.57 -0.14 0.02 0.14 21 1 0.00 0.01 -0.01 -0.03 -0.04 0.07 0.02 0.03 -0.04 22 1 0.00 0.00 0.00 -0.01 0.03 0.03 0.00 -0.01 -0.02 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 132.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 757.898441325.717291411.49197 X 0.99942 0.01169 -0.03206 Y -0.01166 0.99993 0.00118 Z 0.03207 -0.00081 0.99949 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11428 0.06533 0.06136 Rotational constants (GHZ): 2.38124 1.36133 1.27861 1 imaginary frequencies ignored. Zero-point vibrational energy 507253.5 (Joules/Mol) 121.23650 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 155.10 214.76 287.11 386.16 417.84 (Kelvin) 573.86 658.79 756.10 863.54 1116.71 1149.86 1170.73 1178.98 1227.76 1247.10 1258.89 1291.46 1326.23 1346.82 1375.85 1399.74 1428.68 1492.35 1525.68 1540.59 1548.14 1575.38 1583.68 1596.96 1622.64 1631.93 1635.18 1653.32 1822.71 1839.07 1849.89 1885.09 1903.00 1939.60 2011.13 2038.13 2054.28 2062.92 2205.86 2248.39 2290.15 2513.35 4374.30 4375.40 4481.02 4503.78 4613.91 4649.92 4667.38 4678.53 4682.12 4688.86 4697.93 4702.35 Zero-point correction= 0.193203 (Hartree/Particle) Thermal correction to Energy= 0.200943 Thermal correction to Enthalpy= 0.201887 Thermal correction to Gibbs Free Energy= 0.160911 Sum of electronic and zero-point Energies= 0.365605 Sum of electronic and thermal Energies= 0.373345 Sum of electronic and thermal Enthalpies= 0.374290 Sum of electronic and thermal Free Energies= 0.333314 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.094 31.591 86.241 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.548 Rotational 0.889 2.981 28.741 Vibrational 124.316 25.629 16.953 Vibration 1 0.606 1.943 3.308 Vibration 2 0.618 1.903 2.682 Vibration 3 0.638 1.841 2.137 Vibration 4 0.673 1.731 1.607 Vibration 5 0.686 1.692 1.472 Vibration 6 0.765 1.473 0.967 Vibration 7 0.816 1.343 0.772 Vibration 8 0.880 1.194 0.597 Vibration 9 0.958 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.968869D-74 -74.013735 -170.422923 Total V=0 0.713071D+15 14.853133 34.200603 Vib (Bot) 0.380863D-87 -87.419231 -201.290218 Vib (Bot) 1 0.190086D+01 0.278950 0.642306 Vib (Bot) 2 0.135873D+01 0.133133 0.306550 Vib (Bot) 3 0.999406D+00 -0.000258 -0.000595 Vib (Bot) 4 0.720654D+00 -0.142273 -0.327596 Vib (Bot) 5 0.658343D+00 -0.181548 -0.418029 Vib (Bot) 6 0.447244D+00 -0.349456 -0.804652 Vib (Bot) 7 0.372114D+00 -0.429324 -0.988556 Vib (Bot) 8 0.305599D+00 -0.514848 -1.185481 Vib (Bot) 9 0.248739D+00 -0.604256 -1.391350 Vib (V=0) 0.280309D+02 1.447637 3.333308 Vib (V=0) 1 0.246552D+01 0.391908 0.902402 Vib (V=0) 2 0.194781D+01 0.289546 0.666704 Vib (V=0) 3 0.161750D+01 0.208845 0.480883 Vib (V=0) 4 0.137712D+01 0.138972 0.319995 Vib (V=0) 5 0.132669D+01 0.122769 0.282687 Vib (V=0) 6 0.117084D+01 0.068498 0.157722 Vib (V=0) 7 0.112327D+01 0.050485 0.116246 Vib (V=0) 8 0.108600D+01 0.035828 0.082497 Vib (V=0) 9 0.105845D+01 0.024672 0.056810 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.596732D+08 7.775779 17.904394 Rotational 0.426301D+06 5.629717 12.962901 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001523 -0.000009284 -0.000006510 2 1 0.000002322 0.000001064 -0.000003838 3 1 -0.000003448 -0.000000468 -0.000000974 4 6 0.000015519 0.000012076 0.000002313 5 6 -0.000005864 -0.000026692 -0.000001579 6 1 0.000003608 0.000001674 0.000002949 7 6 0.000003895 0.000005161 -0.000012909 8 6 -0.000016827 0.000014839 0.000017761 9 1 0.000000811 -0.000000273 -0.000000049 10 1 -0.000014673 0.000008632 -0.000005218 11 1 -0.000003943 -0.000002957 0.000003563 12 6 -0.000038951 -0.000038525 0.000056685 13 6 -0.000067111 0.000046890 0.000063351 14 6 0.000041550 0.000029252 -0.000038779 15 6 0.000065367 -0.000036233 -0.000054626 16 1 0.000003225 -0.000010094 0.000005709 17 1 0.000003091 0.000001787 0.000000348 18 6 0.000011795 0.000003137 -0.000014998 19 1 0.000002314 -0.000001055 0.000000227 20 1 -0.000003256 0.000000298 -0.000002380 21 1 0.000008092 0.000004556 -0.000002826 22 1 -0.000009037 -0.000003785 -0.000008222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067111 RMS 0.000022398 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098025 RMS 0.000010409 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08375 0.00375 0.00493 0.00673 0.01004 Eigenvalues --- 0.01120 0.01198 0.01448 0.01498 0.01602 Eigenvalues --- 0.02243 0.02732 0.02992 0.03349 0.03454 Eigenvalues --- 0.03727 0.03937 0.03946 0.04072 0.04199 Eigenvalues --- 0.04323 0.04560 0.04678 0.05322 0.05615 Eigenvalues --- 0.06068 0.06724 0.07205 0.07466 0.08008 Eigenvalues --- 0.09702 0.09766 0.10078 0.10094 0.13529 Eigenvalues --- 0.14637 0.17775 0.19815 0.26278 0.31257 Eigenvalues --- 0.31333 0.32447 0.32643 0.32851 0.36099 Eigenvalues --- 0.36532 0.36759 0.36885 0.37126 0.37394 Eigenvalues --- 0.37710 0.37992 0.38409 0.40072 0.40424 Eigenvalues --- 0.44451 0.45168 0.49514 0.66410 0.73518 Eigenvectors required to have negative eigenvalues: R7 R12 R14 R5 R9 1 0.65038 0.52089 -0.15850 -0.14842 0.13729 R10 D58 D16 D7 D60 1 -0.12884 -0.11222 -0.10895 0.10882 0.10860 Angle between quadratic step and forces= 77.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037867 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11900 0.00000 0.00000 0.00000 0.00000 2.11900 R2 2.10335 0.00000 0.00000 0.00001 0.00001 2.10336 R3 2.87621 0.00000 0.00000 -0.00004 -0.00004 2.87617 R4 2.86310 0.00001 0.00000 0.00003 0.00003 2.86313 R5 2.68292 0.00000 0.00000 -0.00003 -0.00003 2.68288 R6 2.05982 -0.00001 0.00000 -0.00003 -0.00003 2.05979 R7 3.88032 -0.00001 0.00000 0.00017 0.00017 3.88049 R8 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R9 2.66538 0.00001 0.00000 0.00003 0.00003 2.66541 R10 2.66309 0.00002 0.00000 0.00003 0.00003 2.66313 R11 2.05488 0.00000 0.00000 -0.00001 -0.00001 2.05487 R12 4.16252 -0.00001 0.00000 -0.00016 -0.00016 4.16236 R13 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05911 R14 2.69154 0.00002 0.00000 0.00007 0.00007 2.69161 R15 2.86957 -0.00007 0.00000 -0.00018 -0.00018 2.86939 R16 2.06938 0.00001 0.00000 0.00002 0.00002 2.06940 R17 2.77808 -0.00010 0.00000 -0.00022 -0.00022 2.77785 R18 2.06317 0.00001 0.00000 0.00003 0.00003 2.06320 R19 2.11629 0.00000 0.00000 -0.00001 -0.00001 2.11628 R20 2.10988 0.00000 0.00000 0.00003 0.00003 2.10991 R21 2.84970 -0.00001 0.00000 0.00001 0.00001 2.84970 R22 2.56412 -0.00001 0.00000 0.00000 0.00001 2.56413 R23 2.05968 0.00000 0.00000 0.00001 0.00001 2.05969 R24 2.05661 0.00000 0.00000 0.00000 0.00000 2.05661 A1 1.88810 0.00000 0.00000 -0.00002 -0.00002 1.88808 A2 1.92125 0.00000 0.00000 0.00006 0.00006 1.92131 A3 1.92317 0.00000 0.00000 0.00003 0.00003 1.92320 A4 1.99208 0.00000 0.00000 -0.00003 -0.00003 1.99205 A5 1.99313 0.00000 0.00000 0.00000 0.00000 1.99313 A6 1.74285 0.00000 0.00000 -0.00002 -0.00002 1.74283 A7 1.86204 0.00001 0.00000 0.00006 0.00006 1.86209 A8 2.13169 0.00000 0.00000 0.00005 0.00005 2.13174 A9 1.59663 0.00000 0.00000 0.00000 0.00000 1.59664 A10 2.18279 0.00000 0.00000 0.00007 0.00007 2.18286 A11 1.75289 0.00000 0.00000 -0.00009 -0.00009 1.75280 A12 1.77663 -0.00001 0.00000 -0.00024 -0.00024 1.77639 A13 2.18976 0.00000 0.00000 0.00005 0.00005 2.18981 A14 1.89863 0.00000 0.00000 -0.00002 -0.00002 1.89861 A15 2.19050 0.00000 0.00000 -0.00003 -0.00003 2.19048 A16 1.87550 0.00000 0.00000 0.00002 0.00002 1.87552 A17 2.14561 0.00000 0.00000 0.00003 0.00003 2.14564 A18 1.51986 0.00000 0.00000 -0.00006 -0.00006 1.51980 A19 2.20869 0.00000 0.00000 -0.00005 -0.00005 2.20863 A20 1.69423 0.00000 0.00000 0.00014 0.00014 1.69437 A21 1.77628 0.00000 0.00000 -0.00007 -0.00007 1.77620 A22 1.90060 -0.00001 0.00000 -0.00001 -0.00001 1.90059 A23 2.18712 0.00000 0.00000 0.00001 0.00001 2.18713 A24 2.19115 0.00000 0.00000 0.00001 0.00001 2.19115 A25 1.79615 0.00000 0.00000 -0.00002 -0.00002 1.79613 A26 1.86667 0.00000 0.00000 0.00015 0.00015 1.86682 A27 1.60138 0.00000 0.00000 -0.00001 -0.00001 1.60137 A28 1.88751 0.00000 0.00000 0.00000 0.00000 1.88751 A29 2.15244 0.00000 0.00000 -0.00006 -0.00006 2.15238 A30 2.08137 0.00000 0.00000 -0.00002 -0.00002 2.08135 A31 1.76972 0.00000 0.00000 0.00000 0.00000 1.76972 A32 1.84514 0.00000 0.00000 0.00003 0.00003 1.84517 A33 1.51048 0.00000 0.00000 -0.00002 -0.00002 1.51046 A34 1.88515 0.00000 0.00000 0.00002 0.00002 1.88517 A35 2.18345 0.00000 0.00000 -0.00005 -0.00005 2.18340 A36 2.12841 0.00000 0.00000 0.00003 0.00003 2.12844 A37 1.92524 0.00000 0.00000 0.00013 0.00013 1.92537 A38 1.96480 0.00000 0.00000 -0.00004 -0.00004 1.96477 A39 1.80440 -0.00001 0.00000 0.00001 0.00001 1.80441 A40 1.89187 0.00000 0.00000 -0.00011 -0.00011 1.89176 A41 1.92991 0.00001 0.00000 0.00014 0.00014 1.93004 A42 1.94718 0.00000 0.00000 -0.00012 -0.00012 1.94706 A43 1.91895 0.00000 0.00000 0.00001 0.00001 1.91896 A44 2.13851 0.00000 0.00000 0.00002 0.00002 2.13853 A45 2.22570 0.00000 0.00000 -0.00004 -0.00004 2.22566 A46 1.92624 0.00000 0.00000 -0.00002 -0.00002 1.92622 A47 2.12172 0.00000 0.00000 0.00001 0.00001 2.12173 A48 2.23523 0.00000 0.00000 0.00001 0.00001 2.23524 D1 1.54554 0.00000 0.00000 0.00006 0.00006 1.54560 D2 -1.13727 0.00000 0.00000 -0.00031 -0.00031 -1.13758 D3 -2.96869 0.00000 0.00000 -0.00004 -0.00004 -2.96873 D4 -2.61080 0.00000 0.00000 0.00005 0.00005 -2.61075 D5 0.98958 0.00000 0.00000 -0.00032 -0.00032 0.98925 D6 -0.84184 0.00000 0.00000 -0.00004 -0.00004 -0.84189 D7 -0.47695 0.00000 0.00000 0.00001 0.00001 -0.47694 D8 3.12342 0.00000 0.00000 -0.00035 -0.00035 3.12307 D9 1.29200 0.00000 0.00000 -0.00008 -0.00008 1.29192 D10 -1.55097 0.00000 0.00000 -0.00014 -0.00014 -1.55111 D11 1.26520 0.00000 0.00000 -0.00015 -0.00015 1.26505 D12 3.04798 0.00000 0.00000 -0.00027 -0.00027 3.04771 D13 2.60317 0.00000 0.00000 -0.00013 -0.00013 2.60304 D14 -0.86385 0.00000 0.00000 -0.00014 -0.00014 -0.86398 D15 0.91893 0.00000 0.00000 -0.00026 -0.00026 0.91867 D16 0.47007 0.00000 0.00000 -0.00007 -0.00007 0.47000 D17 -2.99695 0.00000 0.00000 -0.00008 -0.00008 -2.99703 D18 -1.21417 0.00000 0.00000 -0.00021 -0.00021 -1.21437 D19 -2.90907 0.00000 0.00000 0.00012 0.00012 -2.90895 D20 0.32765 0.00000 0.00000 0.00004 0.00004 0.32769 D21 -0.24340 0.00001 0.00000 0.00049 0.00049 -0.24291 D22 2.99332 0.00001 0.00000 0.00042 0.00042 2.99374 D23 1.72060 0.00000 0.00000 0.00013 0.00013 1.72074 D24 -1.32586 0.00000 0.00000 0.00006 0.00006 -1.32580 D25 -0.69399 0.00000 0.00000 0.00040 0.00040 -0.69359 D26 -2.68058 0.00000 0.00000 0.00034 0.00034 -2.68024 D27 1.48444 0.00000 0.00000 0.00033 0.00033 1.48477 D28 1.17818 0.00001 0.00000 0.00045 0.00045 1.17862 D29 -0.80842 0.00000 0.00000 0.00039 0.00039 -0.80802 D30 -2.92658 0.00001 0.00000 0.00038 0.00038 -2.92620 D31 -2.84594 0.00000 0.00000 0.00039 0.00039 -2.84555 D32 1.45066 0.00000 0.00000 0.00033 0.00033 1.45099 D33 -0.66751 0.00000 0.00000 0.00032 0.00032 -0.66719 D34 -0.01717 0.00000 0.00000 -0.00008 -0.00008 -0.01725 D35 3.02909 0.00000 0.00000 -0.00001 -0.00001 3.02909 D36 -3.06358 0.00000 0.00000 -0.00016 -0.00016 -3.06374 D37 -0.01732 0.00000 0.00000 -0.00009 -0.00009 -0.01741 D38 -0.30304 0.00000 0.00000 0.00009 0.00009 -0.30295 D39 2.93416 0.00000 0.00000 0.00002 0.00002 2.93418 D40 -3.10408 0.00000 0.00000 0.00008 0.00008 -3.10400 D41 0.13312 0.00000 0.00000 0.00001 0.00001 0.13313 D42 1.25299 0.00000 0.00000 0.00008 0.00008 1.25307 D43 -1.79300 0.00000 0.00000 0.00001 0.00001 -1.79299 D44 0.65982 0.00000 0.00000 0.00043 0.00043 0.66025 D45 2.62519 0.00000 0.00000 0.00046 0.00046 2.62565 D46 -1.52420 0.00000 0.00000 0.00049 0.00049 -1.52371 D47 -1.21187 0.00000 0.00000 0.00041 0.00041 -1.21146 D48 0.75349 0.00000 0.00000 0.00045 0.00045 0.75394 D49 2.88729 0.00000 0.00000 0.00047 0.00047 2.88777 D50 2.80755 0.00000 0.00000 0.00044 0.00044 2.80800 D51 -1.51026 0.00000 0.00000 0.00048 0.00048 -1.50979 D52 0.62354 0.00000 0.00000 0.00050 0.00050 0.62404 D53 0.01976 0.00000 0.00000 -0.00043 -0.00043 0.01933 D54 -1.91518 0.00000 0.00000 -0.00047 -0.00047 -1.91565 D55 1.65715 0.00000 0.00000 -0.00047 -0.00047 1.65667 D56 1.99111 0.00000 0.00000 -0.00026 -0.00026 1.99085 D57 0.05617 0.00000 0.00000 -0.00030 -0.00030 0.05587 D58 -2.65469 0.00000 0.00000 -0.00031 -0.00031 -2.65500 D59 -1.74044 0.00000 0.00000 -0.00039 -0.00039 -1.74083 D60 2.60780 0.00000 0.00000 -0.00043 -0.00043 2.60737 D61 -0.10306 0.00000 0.00000 -0.00043 -0.00043 -0.10349 D62 -2.36248 0.00000 0.00000 0.00071 0.00071 -2.36177 D63 -0.24684 0.00000 0.00000 0.00064 0.00064 -0.24620 D64 1.85693 0.00000 0.00000 0.00048 0.00048 1.85741 D65 1.99690 0.00000 0.00000 0.00066 0.00066 1.99755 D66 -2.17065 0.00000 0.00000 0.00059 0.00059 -2.17006 D67 -0.06688 0.00000 0.00000 0.00043 0.00043 -0.06645 D68 -0.58279 0.00000 0.00000 0.00079 0.00079 -0.58200 D69 1.53285 0.00000 0.00000 0.00072 0.00072 1.53357 D70 -2.64657 0.00000 0.00000 0.00056 0.00056 -2.64601 D71 -1.90467 0.00000 0.00000 0.00002 0.00002 -1.90465 D72 1.22995 0.00000 0.00000 0.00008 0.00008 1.23003 D73 -0.02144 0.00000 0.00000 0.00004 0.00004 -0.02140 D74 3.11319 0.00000 0.00000 0.00010 0.00010 3.11329 D75 2.70582 0.00000 0.00000 0.00002 0.00002 2.70584 D76 -0.44274 0.00000 0.00000 0.00008 0.00008 -0.44266 D77 0.05510 0.00000 0.00000 -0.00041 -0.00041 0.05469 D78 -3.08684 0.00000 0.00000 -0.00036 -0.00036 -3.08721 D79 -2.00542 0.00000 0.00000 -0.00063 -0.00063 -2.00606 D80 1.13581 0.00000 0.00000 -0.00059 -0.00059 1.13523 D81 2.17082 0.00000 0.00000 -0.00051 -0.00051 2.17031 D82 -0.97112 0.00000 0.00000 -0.00046 -0.00046 -0.97159 D83 -0.02318 0.00000 0.00000 0.00024 0.00024 -0.02293 D84 3.11880 0.00000 0.00000 0.00019 0.00019 3.11899 D85 3.12582 0.00000 0.00000 0.00018 0.00018 3.12600 D86 -0.01539 0.00000 0.00000 0.00013 0.00013 -0.01526 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001379 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-4.942954D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1213 -DE/DX = 0.0 ! ! R2 R(1,3) 1.113 -DE/DX = 0.0 ! ! R3 R(1,4) 1.522 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5151 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4197 -DE/DX = 0.0 ! ! R6 R(4,10) 1.09 -DE/DX = 0.0 ! ! R7 R(4,12) 2.0534 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0889 -DE/DX = 0.0 ! ! R9 R(5,8) 1.4105 -DE/DX = 0.0 ! ! R10 R(7,8) 1.4092 -DE/DX = 0.0 ! ! R11 R(7,11) 1.0874 -DE/DX = 0.0 ! ! R12 R(7,13) 2.2027 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0896 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4243 -DE/DX = 0.0 ! ! R15 R(12,14) 1.5185 -DE/DX = -0.0001 ! ! R16 R(12,22) 1.0951 -DE/DX = 0.0 ! ! R17 R(13,15) 1.4701 -DE/DX = -0.0001 ! ! R18 R(13,21) 1.0918 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1199 -DE/DX = 0.0 ! ! R20 R(14,17) 1.1165 -DE/DX = 0.0 ! ! R21 R(14,18) 1.508 -DE/DX = 0.0 ! ! R22 R(15,18) 1.3569 -DE/DX = 0.0 ! ! R23 R(15,19) 1.0899 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0883 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.1803 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0796 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.1895 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.138 -DE/DX = 0.0 ! ! A5 A(3,1,7) 114.1979 -DE/DX = 0.0 ! ! A6 A(4,1,7) 99.8582 -DE/DX = 0.0 ! ! A7 A(1,4,5) 106.6869 -DE/DX = 0.0 ! ! A8 A(1,4,10) 122.1368 -DE/DX = 0.0 ! ! A9 A(1,4,12) 91.4804 -DE/DX = 0.0 ! ! A10 A(5,4,10) 125.0649 -DE/DX = 0.0 ! ! A11 A(5,4,12) 100.4333 -DE/DX = 0.0 ! ! A12 A(10,4,12) 101.7935 -DE/DX = 0.0 ! ! A13 A(4,5,6) 125.4639 -DE/DX = 0.0 ! ! A14 A(4,5,8) 108.7837 -DE/DX = 0.0 ! ! A15 A(6,5,8) 125.5066 -DE/DX = 0.0 ! ! A16 A(1,7,8) 107.4583 -DE/DX = 0.0 ! ! A17 A(1,7,11) 122.9344 -DE/DX = 0.0 ! ! A18 A(1,7,13) 87.0816 -DE/DX = 0.0 ! ! A19 A(8,7,11) 126.5484 -DE/DX = 0.0 ! ! A20 A(8,7,13) 97.0722 -DE/DX = 0.0 ! ! A21 A(11,7,13) 101.7732 -DE/DX = 0.0 ! ! A22 A(5,8,7) 108.8966 -DE/DX = 0.0 ! ! A23 A(5,8,9) 125.3128 -DE/DX = 0.0 ! ! A24 A(7,8,9) 125.5434 -DE/DX = 0.0 ! ! A25 A(4,12,13) 102.9116 -DE/DX = 0.0 ! ! A26 A(4,12,14) 106.9523 -DE/DX = 0.0 ! ! A27 A(4,12,22) 91.7523 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.1464 -DE/DX = 0.0 ! ! A29 A(13,12,22) 123.3256 -DE/DX = 0.0 ! ! A30 A(14,12,22) 119.2539 -DE/DX = 0.0 ! ! A31 A(7,13,12) 101.3977 -DE/DX = 0.0 ! ! A32 A(7,13,15) 105.7186 -DE/DX = 0.0 ! ! A33 A(7,13,21) 86.5444 -DE/DX = 0.0 ! ! A34 A(12,13,15) 108.011 -DE/DX = 0.0 ! ! A35 A(12,13,21) 125.1026 -DE/DX = 0.0 ! ! A36 A(15,13,21) 121.949 -DE/DX = 0.0 ! ! A37 A(12,14,16) 110.3079 -DE/DX = 0.0 ! ! A38 A(12,14,17) 112.575 -DE/DX = 0.0 ! ! A39 A(12,14,18) 103.3845 -DE/DX = 0.0 ! ! A40 A(16,14,17) 108.3962 -DE/DX = 0.0 ! ! A41 A(16,14,18) 110.5756 -DE/DX = 0.0 ! ! A42 A(17,14,18) 111.5651 -DE/DX = 0.0 ! ! A43 A(13,15,18) 109.9477 -DE/DX = 0.0 ! ! A44 A(13,15,19) 122.5276 -DE/DX = 0.0 ! ! A45 A(18,15,19) 127.5233 -DE/DX = 0.0 ! ! A46 A(14,18,15) 110.3652 -DE/DX = 0.0 ! ! A47 A(14,18,20) 121.5655 -DE/DX = 0.0 ! ! A48 A(15,18,20) 128.0693 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 88.5529 -DE/DX = 0.0 ! ! D2 D(2,1,4,10) -65.1609 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -170.0935 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -149.5877 -DE/DX = 0.0 ! ! D5 D(3,1,4,10) 56.6985 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) -48.2341 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -27.3274 -DE/DX = 0.0 ! ! D8 D(7,1,4,10) 178.9588 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) 74.0262 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -88.8641 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) 72.4905 -DE/DX = 0.0 ! ! D12 D(2,1,7,13) 174.6362 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) 149.1507 -DE/DX = 0.0 ! ! D14 D(3,1,7,11) -49.4948 -DE/DX = 0.0 ! ! D15 D(3,1,7,13) 52.6509 -DE/DX = 0.0 ! ! D16 D(4,1,7,8) 26.933 -DE/DX = 0.0 ! ! D17 D(4,1,7,11) -171.7125 -DE/DX = 0.0 ! ! D18 D(4,1,7,13) -69.5668 -DE/DX = 0.0 ! ! D19 D(1,4,5,6) -166.6776 -DE/DX = 0.0 ! ! D20 D(1,4,5,8) 18.773 -DE/DX = 0.0 ! ! D21 D(10,4,5,6) -13.9457 -DE/DX = 0.0 ! ! D22 D(10,4,5,8) 171.5049 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) 98.5832 -DE/DX = 0.0 ! ! D24 D(12,4,5,8) -75.9662 -DE/DX = 0.0 ! ! D25 D(1,4,12,13) -39.7625 -DE/DX = 0.0 ! ! D26 D(1,4,12,14) -153.5858 -DE/DX = 0.0 ! ! D27 D(1,4,12,22) 85.0522 -DE/DX = 0.0 ! ! D28 D(5,4,12,13) 67.5045 -DE/DX = 0.0 ! ! D29 D(5,4,12,14) -46.3188 -DE/DX = 0.0 ! ! D30 D(5,4,12,22) -167.6808 -DE/DX = 0.0 ! ! D31 D(10,4,12,13) -163.0603 -DE/DX = 0.0 ! ! D32 D(10,4,12,14) 83.1164 -DE/DX = 0.0 ! ! D33 D(10,4,12,22) -38.2456 -DE/DX = 0.0 ! ! D34 D(4,5,8,7) -0.9836 -DE/DX = 0.0 ! ! D35 D(4,5,8,9) 173.5541 -DE/DX = 0.0 ! ! D36 D(6,5,8,7) -175.5301 -DE/DX = 0.0 ! ! D37 D(6,5,8,9) -0.9924 -DE/DX = 0.0 ! ! D38 D(1,7,8,5) -17.3632 -DE/DX = 0.0 ! ! D39 D(1,7,8,9) 168.1148 -DE/DX = 0.0 ! ! D40 D(11,7,8,5) -177.8506 -DE/DX = 0.0 ! ! D41 D(11,7,8,9) 7.6274 -DE/DX = 0.0 ! ! D42 D(13,7,8,5) 71.7908 -DE/DX = 0.0 ! ! D43 D(13,7,8,9) -102.7312 -DE/DX = 0.0 ! ! D44 D(1,7,13,12) 37.8051 -DE/DX = 0.0 ! ! D45 D(1,7,13,15) 150.4123 -DE/DX = 0.0 ! ! D46 D(1,7,13,21) -87.33 -DE/DX = 0.0 ! ! D47 D(8,7,13,12) -69.4352 -DE/DX = 0.0 ! ! D48 D(8,7,13,15) 43.172 -DE/DX = 0.0 ! ! D49 D(8,7,13,21) 165.4297 -DE/DX = 0.0 ! ! D50 D(11,7,13,12) 160.861 -DE/DX = 0.0 ! ! D51 D(11,7,13,15) -86.5318 -DE/DX = 0.0 ! ! D52 D(11,7,13,21) 35.7259 -DE/DX = 0.0 ! ! D53 D(4,12,13,7) 1.1323 -DE/DX = 0.0 ! ! D54 D(4,12,13,15) -109.7316 -DE/DX = 0.0 ! ! D55 D(4,12,13,21) 94.9475 -DE/DX = 0.0 ! ! D56 D(14,12,13,7) 114.0824 -DE/DX = 0.0 ! ! D57 D(14,12,13,15) 3.2185 -DE/DX = 0.0 ! ! D58 D(14,12,13,21) -152.1024 -DE/DX = 0.0 ! ! D59 D(22,12,13,7) -99.72 -DE/DX = 0.0 ! ! D60 D(22,12,13,15) 149.4162 -DE/DX = 0.0 ! ! D61 D(22,12,13,21) -5.9048 -DE/DX = 0.0 ! ! D62 D(4,12,14,16) -135.36 -DE/DX = 0.0 ! ! D63 D(4,12,14,17) -14.143 -DE/DX = 0.0 ! ! D64 D(4,12,14,18) 106.3942 -DE/DX = 0.0 ! ! D65 D(13,12,14,16) 114.4138 -DE/DX = 0.0 ! ! D66 D(13,12,14,17) -124.3692 -DE/DX = 0.0 ! ! D67 D(13,12,14,18) -3.832 -DE/DX = 0.0 ! ! D68 D(22,12,14,16) -33.3914 -DE/DX = 0.0 ! ! D69 D(22,12,14,17) 87.8256 -DE/DX = 0.0 ! ! D70 D(22,12,14,18) -151.6372 -DE/DX = 0.0 ! ! D71 D(7,13,15,18) -109.1298 -DE/DX = 0.0 ! ! D72 D(7,13,15,19) 70.471 -DE/DX = 0.0 ! ! D73 D(12,13,15,18) -1.2285 -DE/DX = 0.0 ! ! D74 D(12,13,15,19) 178.3724 -DE/DX = 0.0 ! ! D75 D(21,13,15,18) 155.0321 -DE/DX = 0.0 ! ! D76 D(21,13,15,19) -25.3671 -DE/DX = 0.0 ! ! D77 D(12,14,18,15) 3.1571 -DE/DX = 0.0 ! ! D78 D(12,14,18,20) -176.8632 -DE/DX = 0.0 ! ! D79 D(16,14,18,15) -114.9023 -DE/DX = 0.0 ! ! D80 D(16,14,18,20) 65.0774 -DE/DX = 0.0 ! ! D81 D(17,14,18,15) 124.3791 -DE/DX = 0.0 ! ! D82 D(17,14,18,20) -55.6412 -DE/DX = 0.0 ! ! D83 D(13,15,18,14) -1.328 -DE/DX = 0.0 ! ! D84 D(13,15,18,20) 178.694 -DE/DX = 0.0 ! ! D85 D(19,15,18,14) 179.0964 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 0.9 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 11 16:58:12 2016.