Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/ax3-run/10017940/Gau-879623.inp" -scrdir="/home/rzepa/ax3-run/10017940/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 879624. 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: ES64L-G09RevD.01 24-Apr-2013 2-Jun-2016 ****************************************** %nprocshared=64 Will use up to 64 processors via shared memory. %mem=500000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.412989.ax3/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigentest,cartesian) freq wb97xd/gen scrf=(cpcm,sol vent=methanol) integral=(acc2e=12,grid=ultrafine) ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=10,26=4,38=1/1,3; 2/12=2,17=6,18=5,29=2,40=1/2; 3/5=7,11=2,16=1,25=1,30=1,70=2101,71=2,72=3,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=3,87=12/2; 8/6=4,10=90,11=11,87=12/1; 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; 10/6=1,13=1,87=12/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,18=20,25=1,87=12/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=10,26=4/3(2); 2/29=1/2; 99/12=1/99; 2/29=1/2; 3/5=7,6=1,11=2,16=1,25=1,30=1,70=2105,71=1,72=3,74=-58,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3,87=12/2; 7/7=1,87=12/1,2,3,16; 1/5=1,11=1,14=-1,18=10,26=4/3(-5); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1,12=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.35002 1.40883 0.91565 C -1.69995 2.06625 0.74839 H -1.73772 2.63818 -0.1786 H -1.81338 2.77193 1.57321 C -2.86771 1.08811 0.76493 H -2.65805 0.29081 1.48514 C -3.23955 -0.86108 -0.62606 H -3.40208 -1.28899 0.36794 C -1.99446 -1.50036 -1.21514 H -1.81762 -1.23518 -2.25331 C -0.81175 -1.70104 -0.39476 C 0.54777 -1.99355 -0.92739 H 0.60328 -1.75876 -1.99064 C 1.62155 -1.19498 -0.18962 H 2.59952 -1.40195 -0.61027 C 1.3007 0.28257 -0.32558 H 1.49951 0.53105 -1.37105 C 1.98924 1.28431 0.5949 H 2.87163 1.72291 0.14115 H 2.28164 0.81712 1.53418 C 0.89036 2.2943 0.88398 H 1.03114 2.84061 1.80978 O -0.10564 0.44489 -0.11854 H -0.97257 -1.78831 0.67141 H -0.32432 0.89122 1.88271 O -2.98209 0.51693 -0.54042 C -4.45066 -1.12932 -1.49689 H -4.60696 -2.20113 -1.6232 H -5.33718 -0.70322 -1.02991 H -4.31855 -0.67434 -2.47896 C -4.17733 1.7587 1.13692 H -4.9971 1.04224 1.09003 H -4.12778 2.15937 2.14928 H -4.39147 2.57641 0.44799 O -1.98909 -2.94525 -0.99342 Cl 0.81908 3.54162 -0.42156 H 0.74836 -3.05679 -0.79918 Br 1.73024 -1.80867 1.67425 H -1.63324 -3.40483 -1.76386 O 4.35689 -0.06844 -1.45657 C 4.04951 0.77431 -2.55317 H 3.2605 0.28633 -3.12199 H 3.68826 1.75184 -2.22396 H 4.91109 0.92013 -3.20781 H 5.07368 0.32192 -0.95766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 145 maximum allowed number of steps= 270. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.350017 1.408832 0.915649 2 2 C 0 -1.699946 2.066253 0.748388 3 3 H 0 -1.737718 2.638175 -0.178604 4 4 H 0 -1.813375 2.771930 1.573212 5 5 C 0 -2.867710 1.088107 0.764933 6 6 H 0 -2.658054 0.290813 1.485135 7 7 C 0 -3.239546 -0.861078 -0.626063 8 8 H 0 -3.402081 -1.288985 0.367939 9 9 C 0 -1.994458 -1.500363 -1.215137 10 10 H 0 -1.817618 -1.235177 -2.253305 11 11 C 0 -0.811753 -1.701037 -0.394759 12 12 C 0 0.547766 -1.993551 -0.927393 13 13 H 0 0.603279 -1.758756 -1.990641 14 14 C 0 1.621548 -1.194979 -0.189617 15 15 H 0 2.599520 -1.401946 -0.610273 16 16 C 0 1.300696 0.282570 -0.325580 17 17 H 0 1.499514 0.531047 -1.371054 18 18 C 0 1.989240 1.284307 0.594902 19 19 H 0 2.871632 1.722906 0.141147 20 20 H 0 2.281641 0.817120 1.534183 21 21 C 0 0.890356 2.294301 0.883976 22 22 H 0 1.031136 2.840606 1.809780 23 23 O 0 -0.105635 0.444892 -0.118543 24 24 H 0 -0.972572 -1.788306 0.671409 25 25 H 0 -0.324322 0.891222 1.882706 26 26 O 0 -2.982088 0.516931 -0.540422 27 27 C 0 -4.450659 -1.129323 -1.496889 28 28 H 0 -4.606960 -2.201134 -1.623196 29 29 H 0 -5.337179 -0.703223 -1.029908 30 30 H 0 -4.318551 -0.674337 -2.478961 31 31 C 0 -4.177331 1.758702 1.136918 32 32 H 0 -4.997101 1.042240 1.090031 33 33 H 0 -4.127779 2.159367 2.149279 34 34 H 0 -4.391474 2.576410 0.447990 35 35 O 0 -1.989092 -2.945251 -0.993424 36 36 Cl 0 0.819079 3.541619 -0.421556 37 37 H 0 0.748363 -3.056789 -0.799181 38 38 Br 0 1.730237 -1.808668 1.674251 39 39 H 0 -1.633243 -3.404826 -1.763864 40 40 O 0 4.356887 -0.068444 -1.456573 41 41 C 0 4.049513 0.774306 -2.553167 42 42 H 0 3.260501 0.286333 -3.121992 43 43 H 0 3.688259 1.751836 -2.223959 44 44 H 0 4.911087 0.920131 -3.207811 45 45 H 0 5.073681 0.321919 -0.957658 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350017 1.408832 0.915649 2 6 0 -1.699946 2.066253 0.748388 3 1 0 -1.737718 2.638175 -0.178604 4 1 0 -1.813375 2.771930 1.573212 5 6 0 -2.867710 1.088107 0.764933 6 1 0 -2.658054 0.290813 1.485135 7 6 0 -3.239546 -0.861078 -0.626063 8 1 0 -3.402081 -1.288985 0.367939 9 6 0 -1.994458 -1.500363 -1.215137 10 1 0 -1.817618 -1.235177 -2.253305 11 6 0 -0.811753 -1.701037 -0.394759 12 6 0 0.547766 -1.993551 -0.927393 13 1 0 0.603279 -1.758756 -1.990641 14 6 0 1.621548 -1.194979 -0.189617 15 1 0 2.599520 -1.401946 -0.610273 16 6 0 1.300696 0.282570 -0.325580 17 1 0 1.499514 0.531047 -1.371054 18 6 0 1.989240 1.284307 0.594902 19 1 0 2.871632 1.722906 0.141147 20 1 0 2.281641 0.817120 1.534183 21 6 0 0.890356 2.294301 0.883976 22 1 0 1.031136 2.840606 1.809780 23 8 0 -0.105635 0.444892 -0.118543 24 1 0 -0.972572 -1.788306 0.671409 25 1 0 -0.324322 0.891222 1.882706 26 8 0 -2.982088 0.516931 -0.540422 27 6 0 -4.450659 -1.129323 -1.496889 28 1 0 -4.606960 -2.201134 -1.623196 29 1 0 -5.337179 -0.703223 -1.029908 30 1 0 -4.318551 -0.674337 -2.478961 31 6 0 -4.177331 1.758702 1.136918 32 1 0 -4.997101 1.042240 1.090031 33 1 0 -4.127779 2.159367 2.149279 34 1 0 -4.391474 2.576410 0.447990 35 8 0 -1.989092 -2.945251 -0.993424 36 17 0 0.819079 3.541619 -0.421556 37 1 0 0.748363 -3.056789 -0.799181 38 35 0 1.730237 -1.808668 1.674251 39 1 0 -1.633243 -3.404826 -1.763864 40 8 0 4.356887 -0.068444 -1.456573 41 6 0 4.049513 0.774306 -2.553167 42 1 0 3.260501 0.286333 -3.121992 43 1 0 3.688259 1.751836 -2.223959 44 1 0 4.911087 0.920131 -3.207811 45 1 0 5.073681 0.321919 -0.957658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510790 0.000000 3 H 2.152763 1.089879 0.000000 4 H 2.105194 1.091412 1.758543 0.000000 5 C 2.542510 1.523390 2.137722 2.144807 0.000000 6 H 2.627036 2.147779 3.020787 2.622438 1.094680 7 C 3.984814 3.581725 3.834120 4.479902 2.423315 8 H 4.110146 3.781485 4.300163 4.524124 2.468547 9 C 3.963313 4.082024 4.274086 5.104916 3.373933 10 H 4.380286 4.463569 4.394727 5.540682 3.950962 11 C 3.406120 4.035858 4.442172 4.988345 3.653925 12 C 3.972282 4.933808 5.218909 5.876889 4.901638 13 H 4.403284 5.238112 5.300636 6.250470 5.267407 14 C 3.447972 4.748453 5.096848 5.535578 5.126118 15 H 4.350710 5.688565 5.943109 6.454649 6.162967 16 C 2.352439 3.652230 3.847393 4.415854 4.383345 17 H 3.069248 4.133453 4.042474 4.966437 4.893404 18 C 2.364426 3.774267 4.039986 4.198809 4.863884 19 H 3.328291 4.624495 4.710209 5.010045 5.807936 20 H 2.767369 4.246274 4.733405 4.537837 5.213540 21 C 1.524331 2.603854 2.855538 2.830784 3.948688 22 H 2.181062 3.030674 3.414850 2.855157 4.400450 23 O 1.434732 2.433559 2.734555 3.345671 2.970406 24 H 3.266331 3.923343 4.571838 4.723976 3.445874 25 H 1.097169 2.135349 3.049349 2.418704 2.785140 26 O 3.137424 2.388581 2.485769 3.304294 1.429432 27 C 5.392387 4.776965 4.826175 5.621438 3.540983 28 H 6.131815 5.682054 5.808469 6.538540 4.421228 29 H 5.754803 4.905283 4.984554 5.591969 3.539575 30 H 5.622476 4.978324 4.788014 5.879861 3.966610 31 C 3.849637 2.526456 2.907883 2.608692 1.517622 32 H 4.664782 3.469374 3.844479 3.655325 2.154553 33 H 4.044333 2.804557 3.370562 2.462428 2.156800 34 H 4.232649 2.755870 2.727427 2.819742 2.153452 35 O 5.028833 5.313444 5.648165 6.269343 4.486844 36 Cl 2.775551 3.144990 2.722581 3.391362 4.584745 37 H 4.908039 5.885129 6.244864 6.794462 5.718619 38 Br 3.905796 5.257223 5.935840 5.792173 5.509926 39 H 5.656656 6.020678 6.248346 7.022880 5.301431 40 O 5.474005 6.789993 6.789934 7.437705 7.646404 41 C 5.638366 6.754678 6.527220 7.442510 7.678296 42 H 5.531581 6.538654 6.259144 7.346247 7.301096 43 H 5.126642 6.161693 5.866029 6.762180 7.235658 44 H 6.702311 7.789150 7.505623 8.456106 8.736166 45 H 5.840133 7.199675 7.236513 7.735593 8.162111 6 7 8 9 10 6 H 0.000000 7 C 2.474296 0.000000 8 H 2.073033 1.094332 0.000000 9 C 3.307588 1.518531 2.128899 0.000000 10 H 4.124429 2.193113 3.063387 1.085997 0.000000 11 C 3.303074 2.579382 2.731537 1.453300 2.164020 12 C 4.616914 3.964471 4.216111 2.605558 2.815709 13 H 5.188260 4.175548 4.671883 2.723309 2.490757 14 C 4.829841 4.892056 5.055349 3.771001 4.011021 15 H 5.907474 5.864084 6.081848 4.634672 4.715769 16 C 4.353212 4.691697 5.006682 3.850740 3.967816 17 H 5.049842 4.995169 5.510195 4.044599 3.860217 18 C 4.834965 5.782183 5.978268 5.186567 5.380730 19 H 5.868102 6.679228 6.962930 5.992312 6.039265 20 H 4.967896 6.161698 6.172560 5.586995 5.946504 21 C 4.119050 5.412275 5.615269 5.208445 5.443608 22 H 4.496328 6.154228 6.227828 6.094945 6.421531 23 O 3.018338 3.432861 3.756268 2.924754 3.211032 24 H 2.797452 2.771706 2.498786 2.164767 3.094189 25 H 2.442306 4.226465 4.064532 4.255075 4.884475 26 O 2.063737 1.404467 2.064666 2.345235 2.712903 27 C 3.758016 1.515615 2.145365 2.499996 2.741583 28 H 4.435060 2.158667 2.499674 2.735463 3.018367 29 H 3.806739 2.141979 2.457986 3.441442 3.763906 30 H 4.404863 2.152291 3.053285 2.771458 2.572961 31 C 2.141064 3.294054 3.237397 4.573686 5.101487 32 H 2.488351 3.107507 2.915496 4.560098 5.145254 33 H 2.468334 4.196971 3.948537 5.409619 6.020176 34 H 3.050306 3.781118 3.990813 5.013158 5.333847 35 O 4.130723 2.458123 2.567696 1.461809 2.130975 36 Cl 5.127735 5.991494 6.463453 5.828151 5.755454 37 H 5.294168 4.555715 4.659773 3.180967 3.466555 38 Br 4.868335 5.557708 5.321392 4.724084 5.323708 39 H 5.026329 3.216435 3.485707 2.014586 2.231798 40 O 7.615255 7.682695 8.063507 6.515233 6.334079 41 C 7.844304 7.714829 8.265366 6.595000 6.208958 42 H 7.500329 7.056687 7.684481 5.868814 5.371862 43 H 7.494508 7.574634 8.138639 6.624786 6.264007 44 H 8.928140 8.733324 9.315307 7.583936 7.129650 45 H 8.108510 8.403522 8.728732 7.303807 7.182844 11 12 13 14 15 11 C 0.000000 12 C 1.489146 0.000000 13 H 2.133656 1.090278 0.000000 14 C 2.493819 1.528083 2.144389 0.000000 15 H 3.431135 2.158763 2.453102 1.084535 0.000000 16 C 2.898607 2.471803 2.725038 1.518085 2.146063 17 H 3.358170 2.734274 2.535808 2.095197 2.350588 18 C 4.211564 3.890962 4.226837 2.626314 3.006800 19 H 5.057460 4.511561 4.670323 3.191578 3.225427 20 H 4.430691 4.118926 4.677224 2.730522 3.102256 21 C 4.527147 4.667344 4.977259 3.723213 4.337772 22 H 5.374268 5.576274 5.981671 4.542259 5.129886 23 O 2.275941 2.650882 2.977142 2.382727 3.312170 24 H 1.081755 2.215789 3.093653 2.796938 3.814685 25 H 3.484859 4.120571 4.783894 3.526070 4.474641 26 O 3.106598 4.348809 4.487398 4.924141 5.902653 27 C 3.844891 5.104456 5.116861 6.211680 7.110938 28 H 4.020292 5.205615 5.241880 6.470070 7.321070 29 H 4.677449 6.025615 6.109517 7.026507 7.978440 30 H 4.206619 5.275294 5.063480 6.387248 7.202855 31 C 5.063886 6.377094 6.708828 6.641606 7.679068 32 H 5.219895 6.635629 6.978565 7.102757 8.159273 33 H 5.689541 6.969459 7.407667 7.055270 8.096581 34 H 5.641027 6.868210 7.048982 7.126454 8.113029 35 O 1.814551 2.710303 3.020364 4.092222 4.856331 36 Cl 5.490517 5.564853 5.531959 4.809689 5.257796 37 H 2.106082 1.089565 1.767913 2.144844 2.490175 38 Br 3.279344 2.863734 3.834574 1.965307 2.477928 39 H 2.334993 2.729136 2.786217 4.237374 4.822715 40 O 5.523373 4.300636 4.151139 3.218126 2.362793 41 C 5.866682 4.750411 4.313858 3.919115 3.257820 42 H 5.288733 4.168101 3.538810 3.671413 3.097727 43 H 5.959733 5.056847 4.679294 4.134436 3.706167 44 H 6.894540 5.720876 5.216814 4.940066 4.181218 45 H 6.248803 5.083918 5.037932 3.848128 3.035434 16 17 18 19 20 16 C 0.000000 17 H 1.092834 0.000000 18 C 1.524748 2.161531 0.000000 19 H 2.181798 2.364315 1.084840 0.000000 20 H 2.169497 3.022245 1.089041 1.763260 0.000000 21 C 2.382953 2.926653 1.520262 2.191744 2.130846 22 H 3.343048 3.958680 2.194529 2.724154 2.394621 23 O 1.430727 2.037820 2.366880 3.250366 2.927310 24 H 3.232686 3.957558 4.268388 5.233325 4.257056 25 H 2.808499 3.747407 2.676850 3.733477 2.630210 26 O 4.294569 4.557950 5.156736 6.015393 5.665769 27 C 6.036844 6.178772 7.188428 8.027099 7.635437 28 H 6.538577 6.694581 7.783194 8.627881 8.156698 29 H 6.747537 6.955586 7.763163 8.639563 8.181224 30 H 6.093329 6.044029 7.285132 8.019381 7.867166 31 C 5.858895 6.326423 6.208497 7.119039 6.539321 32 H 6.499485 6.965936 7.008046 7.954913 7.295755 33 H 6.254249 6.834515 6.371792 7.294851 6.577282 34 H 6.185541 6.495858 6.511883 7.319517 6.986085 35 O 4.656989 4.939395 6.019889 6.834148 6.227631 36 Cl 3.295841 3.229254 2.738233 2.799522 3.658811 37 H 3.417702 3.709964 4.725289 5.313941 4.775217 38 Br 2.925253 3.847256 3.286118 4.015620 2.686713 39 H 4.926819 5.045747 6.377627 7.086367 6.635379 40 O 3.277600 2.920836 3.412365 2.822698 3.746397 41 C 3.572106 2.821181 3.796731 3.089753 4.453497 42 H 3.414787 2.495344 4.053068 3.586508 4.787470 43 H 3.385712 2.647334 3.324338 2.502288 4.120182 44 H 4.663546 3.894084 4.809412 4.002417 5.423201 45 H 3.825766 3.604067 3.584747 2.831812 3.774915 21 22 23 24 25 21 C 0.000000 22 H 1.084150 0.000000 23 O 2.327521 3.278738 0.000000 24 H 4.492590 5.170838 2.522455 0.000000 25 H 2.107495 2.375433 2.062046 3.011202 0.000000 26 O 4.492636 5.198931 2.908119 3.289499 3.615987 27 C 6.776146 7.532893 4.822574 4.151248 5.703588 28 H 7.530958 8.306178 5.433908 4.317918 6.339953 29 H 7.171492 7.821636 5.433029 4.808501 6.012845 30 H 6.874218 7.705016 4.957107 4.728777 6.117923 31 C 5.102186 5.362032 4.458810 4.802962 4.019254 32 H 6.022646 6.331809 5.073846 4.938023 4.741941 33 H 5.176956 5.214763 4.925453 5.265316 4.018151 34 H 5.307297 5.597229 4.820036 5.548833 4.630334 35 O 6.266479 7.103230 3.975663 2.267929 5.075639 36 Cl 1.807013 2.348456 3.246018 5.728236 3.693453 37 H 5.611358 6.454913 3.668017 2.594861 4.891826 38 Br 4.261958 4.703494 3.415124 2.882930 3.399128 39 H 6.771976 7.673022 4.456568 2.996694 5.785048 40 O 4.803912 5.494748 4.686997 5.990773 5.829705 41 C 4.909645 5.693461 4.827128 6.495091 6.230656 42 H 5.069251 5.984710 4.514058 6.050862 6.185778 43 H 4.216846 4.951442 4.531502 6.529863 5.805701 44 H 5.898927 6.627101 5.910747 7.549929 7.302308 45 H 4.978164 5.508599 5.248290 6.607880 6.126190 26 27 28 29 30 26 O 0.000000 27 C 2.404513 0.000000 28 H 3.346713 1.090487 0.000000 29 H 2.697189 1.088830 1.768883 0.000000 30 H 2.638785 1.090381 1.773872 1.771494 0.000000 31 C 2.405009 3.918206 4.845938 3.478715 4.360528 32 H 2.644731 3.421467 4.246562 2.767026 4.018056 33 H 3.353311 4.920800 5.785771 4.445706 5.430182 34 H 2.684172 4.185512 5.211638 3.719480 4.374896 35 O 3.630145 3.100062 2.793485 4.029604 3.576346 36 Cl 4.859191 7.123495 7.991561 7.502552 6.957186 37 H 5.172494 5.588538 5.485493 6.528884 5.845627 38 Br 5.702560 6.980051 7.154527 7.647408 7.424535 39 H 4.323930 3.631394 3.211177 4.642897 3.895871 40 O 7.419067 8.871300 9.215567 9.724192 8.756461 41 C 7.318524 8.774534 9.200686 9.623585 8.492854 42 H 6.759260 8.006687 8.386347 8.903715 7.666708 43 H 6.989479 8.664392 9.208558 9.429295 8.370206 44 H 8.341447 9.734978 10.141327 10.602146 9.394667 45 H 8.068924 9.649348 10.026143 10.461460 9.566656 31 32 33 34 35 31 C 0.000000 32 H 1.089743 0.000000 33 H 1.089891 1.767965 0.000000 34 H 1.090470 1.769937 1.771396 0.000000 35 O 5.608380 5.411930 6.364565 6.191757 0.000000 36 Cl 5.529172 6.508436 5.743798 5.370065 7.091709 37 H 7.155410 7.306266 7.725184 7.726985 2.746604 38 Br 6.922009 7.329807 7.091354 7.629415 4.716113 39 H 6.445847 6.263917 7.245388 6.948044 0.965099 40 O 9.104808 9.757864 9.484454 9.335761 6.982978 41 C 9.070101 9.756326 9.534123 9.138095 7.261725 42 H 8.696409 9.300566 9.267213 8.748825 6.521669 43 H 8.553540 9.323172 8.965587 8.549931 7.470553 44 H 10.108373 10.800859 10.579944 10.131425 8.213231 45 H 9.593374 10.302065 9.884136 9.830958 7.781930 36 37 38 39 40 36 Cl 0.000000 37 H 6.609583 0.000000 38 Br 5.817919 2.939345 0.000000 39 H 7.487908 2.593027 5.067677 0.000000 40 O 5.159448 4.731154 4.441816 6.863493 0.000000 41 C 4.757887 5.352695 5.470088 7.098018 1.416766 42 H 4.883624 4.783592 5.452952 6.278367 2.025228 43 H 3.831993 5.813420 5.630904 7.424368 2.085513 44 H 5.601781 6.240646 6.434181 7.976120 2.085966 45 H 5.362417 5.490825 4.758672 7.715013 0.956605 41 42 43 44 45 41 C 0.000000 42 H 1.088218 0.000000 43 H 1.092908 1.771197 0.000000 44 H 1.091849 1.770169 1.776234 0.000000 45 H 1.949160 2.823691 2.359571 2.333984 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350017 1.408832 -0.915649 2 6 0 1.699946 2.066253 -0.748388 3 1 0 1.737718 2.638175 0.178604 4 1 0 1.813375 2.771930 -1.573212 5 6 0 2.867710 1.088107 -0.764933 6 1 0 2.658054 0.290813 -1.485135 7 6 0 3.239546 -0.861078 0.626063 8 1 0 3.402081 -1.288985 -0.367939 9 6 0 1.994458 -1.500363 1.215137 10 1 0 1.817618 -1.235177 2.253305 11 6 0 0.811753 -1.701037 0.394759 12 6 0 -0.547766 -1.993551 0.927393 13 1 0 -0.603279 -1.758756 1.990641 14 6 0 -1.621548 -1.194979 0.189617 15 1 0 -2.599520 -1.401947 0.610273 16 6 0 -1.300696 0.282570 0.325580 17 1 0 -1.499514 0.531047 1.371054 18 6 0 -1.989240 1.284307 -0.594902 19 1 0 -2.871632 1.722905 -0.141147 20 1 0 -2.281641 0.817120 -1.534183 21 6 0 -0.890356 2.294301 -0.883976 22 1 0 -1.031136 2.840606 -1.809780 23 8 0 0.105635 0.444892 0.118543 24 1 0 0.972572 -1.788306 -0.671409 25 1 0 0.324322 0.891222 -1.882706 26 8 0 2.982088 0.516931 0.540422 27 6 0 4.450659 -1.129322 1.496889 28 1 0 4.606960 -2.201133 1.623196 29 1 0 5.337179 -0.703222 1.029908 30 1 0 4.318551 -0.674336 2.478961 31 6 0 4.177331 1.758703 -1.136918 32 1 0 4.997101 1.042241 -1.090031 33 1 0 4.127779 2.159368 -2.149279 34 1 0 4.391474 2.576411 -0.447990 35 8 0 1.989092 -2.945251 0.993424 36 17 0 -0.819080 3.541619 0.421556 37 1 0 -0.748363 -3.056789 0.799181 38 35 0 -1.730237 -1.808668 -1.674251 39 1 0 1.633244 -3.404826 1.763864 40 8 0 -4.356887 -0.068445 1.456573 41 6 0 -4.049513 0.774305 2.553167 42 1 0 -3.260501 0.286332 3.121992 43 1 0 -3.688259 1.751835 2.223959 44 1 0 -4.911087 0.920130 3.207811 45 1 0 -5.073681 0.321918 0.957658 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2752382 0.1910192 0.1485855 General basis read from cards: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2470.8074621578 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2470.7638843728 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.20D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.44D-07 NBFU= 1205 ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25509168. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2893. Iteration 1 A*A^-1 deviation from orthogonality is 4.98D-15 for 1633 771. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2893. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1633 771. Error on total polarization charges = 0.01649 SCF Done: E(RwB97XD) = -3883.72251389 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1205 NBasis= 1211 NAE= 96 NBE= 96 NFC= 0 NFV= 0 NROrb= 1205 NOA= 96 NOB= 96 NVA= 1109 NVB= 1109 **** Warning!!: The largest alpha MO coefficient is 0.11774316D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 46 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to nuclear coordinates. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 132 vectors produced by pass 0 Test12= 1.06D-13 1.00D-09 XBig12= 1.15D-01 5.77D-02. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.06D-13 1.00D-09 XBig12= 9.63D-03 1.05D-02. 132 vectors produced by pass 2 Test12= 1.06D-13 1.00D-09 XBig12= 3.25D-04 2.28D-03. 132 vectors produced by pass 3 Test12= 1.06D-13 1.00D-09 XBig12= 4.68D-06 2.49D-04. 132 vectors produced by pass 4 Test12= 1.06D-13 1.00D-09 XBig12= 5.27D-08 1.86D-05. 132 vectors produced by pass 5 Test12= 1.06D-13 1.00D-09 XBig12= 3.96D-10 1.56D-06. 132 vectors produced by pass 6 Test12= 1.06D-13 1.00D-09 XBig12= 3.04D-12 1.34D-07. 63 vectors produced by pass 7 Test12= 1.06D-13 1.00D-09 XBig12= 2.12D-14 7.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.44D-15 Solved reduced A of dimension 987 with 138 vectors. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -483.14254-101.69785 -62.68952 -56.48082 -56.47734 Alpha occ. eigenvalues -- -56.47734 -19.36365 -19.29936 -19.27191 -19.26292 Alpha occ. eigenvalues -- -10.43499 -10.39783 -10.37552 -10.37174 -10.36801 Alpha occ. eigenvalues -- -10.36777 -10.36727 -10.35273 -10.34341 -10.32806 Alpha occ. eigenvalues -- -10.31012 -10.29590 -10.28637 -10.27759 -9.58354 Alpha occ. eigenvalues -- -8.82942 -7.32967 -7.32148 -7.32145 -6.65063 Alpha occ. eigenvalues -- -6.63963 -6.63960 -2.75448 -2.75133 -2.75130 Alpha occ. eigenvalues -- -2.74241 -2.74240 -1.23683 -1.19018 -1.16310 Alpha occ. eigenvalues -- -1.13577 -0.98958 -0.97753 -0.94104 -0.92682 Alpha occ. eigenvalues -- -0.89083 -0.88219 -0.85664 -0.85020 -0.81044 Alpha occ. eigenvalues -- -0.78844 -0.77167 -0.73612 -0.72699 -0.71645 Alpha occ. eigenvalues -- -0.70600 -0.68322 -0.67867 -0.63959 -0.63304 Alpha occ. eigenvalues -- -0.61660 -0.60982 -0.60871 -0.58660 -0.57187 Alpha occ. eigenvalues -- -0.56934 -0.56101 -0.54796 -0.53797 -0.53351 Alpha occ. eigenvalues -- -0.52991 -0.52589 -0.51922 -0.51443 -0.50986 Alpha occ. eigenvalues -- -0.50001 -0.49556 -0.48875 -0.48188 -0.47937 Alpha occ. eigenvalues -- -0.47228 -0.46717 -0.46212 -0.45106 -0.44771 Alpha occ. eigenvalues -- -0.43642 -0.43382 -0.43114 -0.41743 -0.39951 Alpha occ. eigenvalues -- -0.39693 -0.38767 -0.38308 -0.37634 -0.37220 Alpha occ. eigenvalues -- -0.35948 Alpha virt. eigenvalues -- -0.01534 0.03437 0.04939 0.05291 0.05503 Alpha virt. eigenvalues -- 0.05781 0.06634 0.07044 0.07351 0.07820 Alpha virt. eigenvalues -- 0.07980 0.08336 0.09305 0.09573 0.09854 Alpha virt. eigenvalues -- 0.10174 0.10689 0.10770 0.11250 0.11830 Alpha virt. eigenvalues -- 0.12346 0.12462 0.12613 0.13089 0.13471 Alpha virt. eigenvalues -- 0.13563 0.13956 0.14288 0.14863 0.15021 Alpha virt. eigenvalues -- 0.15468 0.15642 0.16042 0.16376 0.16454 Alpha virt. eigenvalues -- 0.17133 0.17389 0.17571 0.17951 0.18307 Alpha virt. eigenvalues -- 0.18538 0.18730 0.19024 0.19575 0.20151 Alpha virt. eigenvalues -- 0.20464 0.20945 0.21160 0.21423 0.21886 Alpha virt. eigenvalues -- 0.22327 0.22403 0.22633 0.22962 0.23177 Alpha virt. eigenvalues -- 0.23270 0.23714 0.23821 0.24167 0.24201 Alpha virt. eigenvalues -- 0.24608 0.25103 0.25252 0.25402 0.25693 Alpha virt. eigenvalues -- 0.25958 0.26237 0.26446 0.26662 0.26856 Alpha virt. eigenvalues -- 0.27275 0.27517 0.27834 0.27913 0.28202 Alpha virt. eigenvalues -- 0.28326 0.28614 0.28887 0.29019 0.29406 Alpha virt. eigenvalues -- 0.29459 0.29701 0.29916 0.30162 0.30635 Alpha virt. eigenvalues -- 0.31000 0.31066 0.31258 0.31666 0.31927 Alpha virt. eigenvalues -- 0.32024 0.32203 0.32583 0.32863 0.33033 Alpha virt. eigenvalues -- 0.33089 0.33328 0.33672 0.33780 0.34017 Alpha virt. eigenvalues -- 0.34296 0.34641 0.34675 0.34807 0.35236 Alpha virt. eigenvalues -- 0.35569 0.35709 0.36005 0.36332 0.36565 Alpha virt. eigenvalues -- 0.36918 0.37015 0.37117 0.37178 0.37573 Alpha virt. eigenvalues -- 0.37779 0.37997 0.38363 0.38688 0.38869 Alpha virt. eigenvalues -- 0.39369 0.39588 0.39745 0.40192 0.40655 Alpha virt. eigenvalues -- 0.40751 0.40884 0.41102 0.41339 0.41580 Alpha virt. eigenvalues -- 0.41790 0.42105 0.42555 0.42716 0.42968 Alpha virt. eigenvalues -- 0.43099 0.43667 0.43984 0.44173 0.44421 Alpha virt. eigenvalues -- 0.44793 0.44934 0.45084 0.45567 0.45686 Alpha virt. eigenvalues -- 0.46017 0.46152 0.46430 0.46759 0.46796 Alpha virt. eigenvalues -- 0.47168 0.47489 0.47769 0.47962 0.48385 Alpha virt. eigenvalues -- 0.48503 0.48592 0.48985 0.49039 0.49332 Alpha virt. eigenvalues -- 0.49648 0.49882 0.50057 0.50398 0.50844 Alpha virt. eigenvalues -- 0.51008 0.51320 0.51462 0.51507 0.51921 Alpha virt. eigenvalues -- 0.52223 0.52411 0.52611 0.53019 0.53183 Alpha virt. eigenvalues -- 0.53470 0.53835 0.54052 0.54553 0.54780 Alpha virt. eigenvalues -- 0.55011 0.55191 0.55516 0.56082 0.56439 Alpha virt. eigenvalues -- 0.56460 0.56854 0.57058 0.57422 0.57757 Alpha virt. eigenvalues -- 0.57871 0.58039 0.58429 0.58994 0.59341 Alpha virt. eigenvalues -- 0.59823 0.59939 0.60481 0.60613 0.61034 Alpha virt. eigenvalues -- 0.61068 0.61303 0.61830 0.62006 0.62170 Alpha virt. eigenvalues -- 0.62714 0.63018 0.63168 0.63352 0.63548 Alpha virt. eigenvalues -- 0.63947 0.64070 0.64675 0.64765 0.64915 Alpha virt. eigenvalues -- 0.65170 0.65507 0.65878 0.66416 0.66780 Alpha virt. eigenvalues -- 0.66923 0.67040 0.67184 0.67628 0.67952 Alpha virt. eigenvalues -- 0.68059 0.68400 0.68569 0.69141 0.69485 Alpha virt. eigenvalues -- 0.69620 0.70001 0.70155 0.70369 0.70772 Alpha virt. eigenvalues -- 0.71117 0.71267 0.71871 0.71998 0.72354 Alpha virt. eigenvalues -- 0.72699 0.72790 0.73304 0.73389 0.73858 Alpha virt. eigenvalues -- 0.73949 0.74351 0.74758 0.75214 0.75602 Alpha virt. eigenvalues -- 0.75900 0.76141 0.76564 0.76608 0.76918 Alpha virt. eigenvalues -- 0.77224 0.77543 0.77796 0.77924 0.78095 Alpha virt. eigenvalues -- 0.78461 0.78799 0.79116 0.79407 0.79777 Alpha virt. eigenvalues -- 0.79944 0.80140 0.80297 0.80746 0.81141 Alpha virt. eigenvalues -- 0.81313 0.82013 0.82099 0.82293 0.82539 Alpha virt. eigenvalues -- 0.82862 0.83020 0.83635 0.83909 0.84098 Alpha virt. eigenvalues -- 0.84306 0.84763 0.84920 0.85311 0.85685 Alpha virt. eigenvalues -- 0.85983 0.86376 0.86541 0.86912 0.87158 Alpha virt. eigenvalues -- 0.87379 0.87528 0.88282 0.88418 0.88809 Alpha virt. eigenvalues -- 0.89200 0.89698 0.89985 0.90241 0.90513 Alpha virt. eigenvalues -- 0.90753 0.91259 0.91446 0.91942 0.92364 Alpha virt. eigenvalues -- 0.92576 0.93130 0.93744 0.93843 0.93948 Alpha virt. eigenvalues -- 0.94143 0.94516 0.95306 0.95369 0.95631 Alpha virt. eigenvalues -- 0.96345 0.96803 0.97253 0.97676 0.97717 Alpha virt. eigenvalues -- 0.98250 0.98652 0.98955 0.99084 0.99636 Alpha virt. eigenvalues -- 1.00165 1.00760 1.01157 1.01479 1.01966 Alpha virt. eigenvalues -- 1.02546 1.03556 1.03668 1.04476 1.04794 Alpha virt. eigenvalues -- 1.04887 1.05765 1.05849 1.06600 1.07069 Alpha virt. eigenvalues -- 1.07946 1.08207 1.08974 1.09178 1.10604 Alpha virt. eigenvalues -- 1.10979 1.11504 1.12209 1.12626 1.13279 Alpha virt. eigenvalues -- 1.13581 1.13769 1.14362 1.14439 1.14663 Alpha virt. eigenvalues -- 1.15237 1.15664 1.16928 1.17059 1.17700 Alpha virt. eigenvalues -- 1.18166 1.18297 1.19507 1.20148 1.20285 Alpha virt. eigenvalues -- 1.21551 1.22076 1.22105 1.22898 1.23283 Alpha virt. eigenvalues -- 1.23416 1.24082 1.24205 1.25432 1.25761 Alpha virt. eigenvalues -- 1.26245 1.27034 1.27515 1.28201 1.28752 Alpha virt. eigenvalues -- 1.28936 1.29328 1.29596 1.30226 1.30977 Alpha virt. eigenvalues -- 1.31217 1.32292 1.32606 1.32709 1.33494 Alpha virt. eigenvalues -- 1.34144 1.34609 1.35002 1.35292 1.35869 Alpha virt. eigenvalues -- 1.36021 1.36427 1.37152 1.37335 1.38045 Alpha virt. eigenvalues -- 1.38726 1.38877 1.39132 1.39629 1.40430 Alpha virt. eigenvalues -- 1.40677 1.41333 1.41708 1.42412 1.42645 Alpha virt. eigenvalues -- 1.43440 1.43716 1.44055 1.44168 1.44603 Alpha virt. eigenvalues -- 1.45562 1.45700 1.46259 1.46325 1.47537 Alpha virt. eigenvalues -- 1.48371 1.48424 1.49194 1.49711 1.50186 Alpha virt. eigenvalues -- 1.50413 1.50843 1.50946 1.51130 1.51629 Alpha virt. eigenvalues -- 1.52289 1.53035 1.53761 1.54054 1.54528 Alpha virt. eigenvalues -- 1.54838 1.55447 1.56058 1.56418 1.57070 Alpha virt. eigenvalues -- 1.57546 1.58216 1.58355 1.58822 1.59255 Alpha virt. eigenvalues -- 1.59484 1.60063 1.60423 1.61384 1.61873 Alpha virt. eigenvalues -- 1.62236 1.62412 1.63216 1.63838 1.64571 Alpha virt. eigenvalues -- 1.64715 1.64913 1.65473 1.65789 1.66135 Alpha virt. eigenvalues -- 1.66872 1.67321 1.68000 1.68708 1.68843 Alpha virt. eigenvalues -- 1.69389 1.70129 1.70521 1.70929 1.72297 Alpha virt. eigenvalues -- 1.72509 1.72644 1.73376 1.73435 1.73813 Alpha virt. eigenvalues -- 1.74510 1.74520 1.75152 1.75772 1.76596 Alpha virt. eigenvalues -- 1.76960 1.77199 1.77212 1.78364 1.78592 Alpha virt. eigenvalues -- 1.79452 1.79961 1.80383 1.80807 1.81004 Alpha virt. eigenvalues -- 1.81597 1.82368 1.83198 1.83892 1.84330 Alpha virt. eigenvalues -- 1.85229 1.85535 1.86428 1.86689 1.87216 Alpha virt. eigenvalues -- 1.87436 1.88090 1.88557 1.89711 1.90448 Alpha virt. eigenvalues -- 1.90965 1.91023 1.91377 1.92329 1.92509 Alpha virt. eigenvalues -- 1.93466 1.93727 1.94537 1.95433 1.96045 Alpha virt. eigenvalues -- 1.96657 1.97357 1.99046 2.00105 2.00693 Alpha virt. eigenvalues -- 2.01326 2.02642 2.03572 2.03747 2.04208 Alpha virt. eigenvalues -- 2.04642 2.05823 2.06290 2.06868 2.07582 Alpha virt. eigenvalues -- 2.07970 2.08461 2.09617 2.10701 2.11242 Alpha virt. eigenvalues -- 2.11720 2.12815 2.13632 2.14907 2.15264 Alpha virt. eigenvalues -- 2.15792 2.16365 2.17433 2.18491 2.19090 Alpha virt. eigenvalues -- 2.20478 2.20989 2.21551 2.21881 2.23075 Alpha virt. eigenvalues -- 2.23990 2.25678 2.26143 2.26387 2.26941 Alpha virt. eigenvalues -- 2.27606 2.29360 2.29823 2.30184 2.30411 Alpha virt. eigenvalues -- 2.30808 2.32601 2.33071 2.33319 2.34305 Alpha virt. eigenvalues -- 2.34904 2.36064 2.36635 2.36984 2.38113 Alpha virt. eigenvalues -- 2.39083 2.39286 2.41209 2.41373 2.41986 Alpha virt. eigenvalues -- 2.43789 2.44707 2.44996 2.46735 2.47394 Alpha virt. eigenvalues -- 2.47896 2.48294 2.49452 2.50968 2.51559 Alpha virt. eigenvalues -- 2.52052 2.53390 2.54881 2.56086 2.57334 Alpha virt. eigenvalues -- 2.58300 2.58667 2.59101 2.61540 2.61717 Alpha virt. eigenvalues -- 2.62931 2.65518 2.66852 2.67511 2.68357 Alpha virt. eigenvalues -- 2.69662 2.70812 2.72314 2.72679 2.73556 Alpha virt. eigenvalues -- 2.74322 2.75383 2.76276 2.77244 2.78131 Alpha virt. eigenvalues -- 2.78653 2.80430 2.81868 2.82006 2.83737 Alpha virt. eigenvalues -- 2.84151 2.86142 2.86345 2.87316 2.87821 Alpha virt. eigenvalues -- 2.88747 2.90282 2.90934 2.91092 2.92500 Alpha virt. eigenvalues -- 2.92677 2.94081 2.94466 2.94969 2.95567 Alpha virt. eigenvalues -- 2.95984 2.96384 2.96780 2.97453 2.98174 Alpha virt. eigenvalues -- 2.98485 2.99089 3.00066 3.00278 3.00773 Alpha virt. eigenvalues -- 3.01847 3.02136 3.02894 3.03960 3.04941 Alpha virt. eigenvalues -- 3.06175 3.06743 3.07635 3.08349 3.08764 Alpha virt. eigenvalues -- 3.08974 3.09692 3.10196 3.11061 3.11508 Alpha virt. eigenvalues -- 3.11937 3.13595 3.13989 3.14894 3.14995 Alpha virt. eigenvalues -- 3.15369 3.15458 3.16484 3.17414 3.17550 Alpha virt. eigenvalues -- 3.18451 3.19260 3.20196 3.20835 3.21009 Alpha virt. eigenvalues -- 3.21658 3.21883 3.22779 3.23794 3.23905 Alpha virt. eigenvalues -- 3.25713 3.26313 3.26968 3.27460 3.28066 Alpha virt. eigenvalues -- 3.28165 3.29473 3.30282 3.30615 3.31675 Alpha virt. eigenvalues -- 3.32092 3.32515 3.32849 3.33945 3.34132 Alpha virt. eigenvalues -- 3.34658 3.35574 3.35700 3.36315 3.36943 Alpha virt. eigenvalues -- 3.37581 3.37969 3.38554 3.39376 3.40418 Alpha virt. eigenvalues -- 3.41054 3.41214 3.41476 3.42711 3.43096 Alpha virt. eigenvalues -- 3.43136 3.43686 3.44277 3.44909 3.45181 Alpha virt. eigenvalues -- 3.46284 3.47087 3.47605 3.48061 3.48286 Alpha virt. eigenvalues -- 3.48784 3.49912 3.50871 3.51399 3.51767 Alpha virt. eigenvalues -- 3.52050 3.52356 3.53515 3.54410 3.54628 Alpha virt. eigenvalues -- 3.55102 3.55152 3.57153 3.57293 3.57872 Alpha virt. eigenvalues -- 3.57954 3.58690 3.59343 3.59679 3.59810 Alpha virt. eigenvalues -- 3.61103 3.61368 3.61552 3.62418 3.63055 Alpha virt. eigenvalues -- 3.63579 3.64054 3.64454 3.64897 3.65408 Alpha virt. eigenvalues -- 3.66353 3.66916 3.67782 3.67865 3.69079 Alpha virt. eigenvalues -- 3.69826 3.70136 3.70805 3.71256 3.71894 Alpha virt. eigenvalues -- 3.72133 3.72321 3.73043 3.73504 3.74793 Alpha virt. eigenvalues -- 3.75273 3.75620 3.75736 3.76724 3.77628 Alpha virt. eigenvalues -- 3.78699 3.79151 3.79615 3.80161 3.81111 Alpha virt. eigenvalues -- 3.81286 3.81830 3.82526 3.82926 3.83635 Alpha virt. eigenvalues -- 3.84720 3.85299 3.86102 3.86777 3.87304 Alpha virt. eigenvalues -- 3.88811 3.89704 3.89804 3.90388 3.90640 Alpha virt. eigenvalues -- 3.92281 3.92796 3.93601 3.93753 3.94609 Alpha virt. eigenvalues -- 3.95272 3.96357 3.96659 3.97186 3.97889 Alpha virt. eigenvalues -- 3.98988 4.00483 4.01554 4.02435 4.03357 Alpha virt. eigenvalues -- 4.03963 4.04820 4.04941 4.06019 4.06722 Alpha virt. eigenvalues -- 4.07093 4.08921 4.09570 4.10083 4.10313 Alpha virt. eigenvalues -- 4.10822 4.11429 4.12524 4.13201 4.13650 Alpha virt. eigenvalues -- 4.14383 4.15330 4.15604 4.16391 4.16567 Alpha virt. eigenvalues -- 4.17289 4.18462 4.18819 4.19050 4.19240 Alpha virt. eigenvalues -- 4.20617 4.21191 4.21560 4.21682 4.21979 Alpha virt. eigenvalues -- 4.22965 4.23835 4.24340 4.25178 4.25442 Alpha virt. eigenvalues -- 4.26378 4.26499 4.27816 4.28359 4.28732 Alpha virt. eigenvalues -- 4.29069 4.29943 4.30330 4.30620 4.31439 Alpha virt. eigenvalues -- 4.32142 4.32186 4.33094 4.33600 4.33983 Alpha virt. eigenvalues -- 4.34292 4.34802 4.35654 4.36081 4.36611 Alpha virt. eigenvalues -- 4.36880 4.37523 4.38131 4.38674 4.39356 Alpha virt. eigenvalues -- 4.40128 4.40521 4.40680 4.41262 4.41636 Alpha virt. eigenvalues -- 4.42485 4.42701 4.43381 4.44462 4.45687 Alpha virt. eigenvalues -- 4.46020 4.46803 4.47176 4.48222 4.48531 Alpha virt. eigenvalues -- 4.49560 4.50605 4.51316 4.51628 4.52190 Alpha virt. eigenvalues -- 4.53592 4.54127 4.55146 4.56695 4.57190 Alpha virt. eigenvalues -- 4.57855 4.58194 4.58757 4.59415 4.59935 Alpha virt. eigenvalues -- 4.61920 4.62091 4.62568 4.63349 4.64384 Alpha virt. eigenvalues -- 4.64970 4.65232 4.66010 4.66413 4.66999 Alpha virt. eigenvalues -- 4.68318 4.69322 4.70032 4.71123 4.71690 Alpha virt. eigenvalues -- 4.72352 4.73078 4.73648 4.74274 4.74870 Alpha virt. eigenvalues -- 4.76736 4.78114 4.79320 4.80946 4.80983 Alpha virt. eigenvalues -- 4.81875 4.82891 4.83389 4.83665 4.85329 Alpha virt. eigenvalues -- 4.85792 4.86561 4.87725 4.88112 4.89163 Alpha virt. eigenvalues -- 4.89820 4.90513 4.91254 4.91873 4.92924 Alpha virt. eigenvalues -- 4.93891 4.94371 4.95148 4.95679 4.97509 Alpha virt. eigenvalues -- 4.98066 4.99182 4.99815 5.00364 5.01845 Alpha virt. eigenvalues -- 5.02768 5.03483 5.04170 5.06374 5.06819 Alpha virt. eigenvalues -- 5.07684 5.08182 5.08976 5.10288 5.10792 Alpha virt. eigenvalues -- 5.12382 5.13609 5.14831 5.15078 5.15648 Alpha virt. eigenvalues -- 5.16168 5.17423 5.18531 5.19300 5.19945 Alpha virt. eigenvalues -- 5.20718 5.21804 5.22164 5.23438 5.24114 Alpha virt. eigenvalues -- 5.25212 5.26925 5.27712 5.28687 5.29082 Alpha virt. eigenvalues -- 5.30131 5.31398 5.32011 5.32169 5.34019 Alpha virt. eigenvalues -- 5.34092 5.35495 5.36332 5.36415 5.37958 Alpha virt. eigenvalues -- 5.38878 5.40717 5.40911 5.42199 5.43268 Alpha virt. eigenvalues -- 5.43892 5.44535 5.46013 5.47145 5.47751 Alpha virt. eigenvalues -- 5.49405 5.50331 5.50676 5.51781 5.52112 Alpha virt. eigenvalues -- 5.53301 5.54449 5.54847 5.57016 5.58186 Alpha virt. eigenvalues -- 5.58632 5.59079 5.60316 5.62029 5.62945 Alpha virt. eigenvalues -- 5.64637 5.66138 5.66580 5.67407 5.67849 Alpha virt. eigenvalues -- 5.69053 5.70248 5.71023 5.71728 5.72490 Alpha virt. eigenvalues -- 5.74246 5.74714 5.75370 5.75999 5.76812 Alpha virt. eigenvalues -- 5.78629 5.79422 5.80293 5.82852 5.83066 Alpha virt. eigenvalues -- 5.84172 5.84745 5.85483 5.87689 5.87877 Alpha virt. eigenvalues -- 5.88424 5.90830 5.91802 5.92143 5.92976 Alpha virt. eigenvalues -- 5.93919 5.97446 5.98253 5.99052 6.01352 Alpha virt. eigenvalues -- 6.03212 6.03832 6.08127 6.13736 6.17825 Alpha virt. eigenvalues -- 6.19157 6.22206 6.26295 6.26964 6.31076 Alpha virt. eigenvalues -- 6.37103 6.47693 6.50894 6.62425 6.66038 Alpha virt. eigenvalues -- 6.67200 6.70078 6.76210 6.80789 6.83857 Alpha virt. eigenvalues -- 6.88925 6.96239 6.97594 6.99090 7.06090 Alpha virt. eigenvalues -- 7.08871 7.20704 7.21269 7.32509 7.35639 Alpha virt. eigenvalues -- 7.38600 7.40125 7.42838 7.51850 7.54428 Alpha virt. eigenvalues -- 7.71760 7.72545 7.77489 7.78885 7.82108 Alpha virt. eigenvalues -- 7.83184 8.27127 8.33850 8.36475 8.45545 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0.000557 11 C 0.003829 -0.000891 -0.001700 0.000074 0.021922 -0.004592 12 C -0.009201 0.003237 -0.000187 -0.000166 0.000611 -0.002903 13 H -0.001502 0.000779 -0.000096 -0.000079 0.000049 -0.000308 14 C -0.022766 0.013872 0.000606 -0.000428 -0.008492 0.002466 15 H -0.014994 0.003288 0.000123 -0.000052 -0.000413 0.000017 16 C 0.245845 -0.046237 -0.001370 0.002268 0.009254 -0.006431 17 H 0.025335 0.014647 0.002580 -0.001882 0.008041 -0.003248 18 C -0.223261 0.037447 0.007520 -0.005915 -0.008482 0.001653 19 H 0.011485 0.005662 0.002238 -0.002066 0.000191 -0.000011 20 H -0.008360 -0.015434 -0.000570 0.001786 -0.001063 0.000387 21 C 0.050515 0.093528 0.050918 -0.073981 -0.046305 0.003694 22 H 0.063665 0.005153 -0.008689 0.004916 0.005915 -0.000882 23 O -0.186174 -0.048615 0.063879 -0.008484 -0.033635 0.022442 24 H 0.009135 -0.032161 0.000618 -0.001769 0.022775 -0.016001 25 H 0.154020 -0.298060 -0.053072 0.100716 -0.130369 0.038783 26 O 0.003571 0.087118 -0.010832 -0.008344 -0.122626 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0.002627 0.001936 0.001332 -0.001545 24 H 0.008829 -0.010564 0.000207 -0.001936 -0.000026 0.001030 25 H 1.296204 0.006499 0.000838 -0.000014 0.000065 -0.000010 26 O 0.006499 9.004394 -0.140200 0.005534 -0.015711 0.002629 27 C 0.000838 -0.140200 7.133309 0.380962 0.365657 0.376619 28 H -0.000014 0.005534 0.380962 0.324706 0.019413 0.014300 29 H 0.000065 -0.015711 0.365657 0.019413 0.356113 0.024533 30 H -0.000010 0.002629 0.376619 0.014300 0.024533 0.354094 31 C -0.039921 -0.142680 0.010834 -0.001642 -0.000801 0.000041 32 H 0.000898 -0.007635 -0.010691 0.000114 -0.000767 -0.000648 33 H -0.001148 -0.005027 -0.000999 -0.000055 0.000353 0.000106 34 H 0.002770 0.006333 0.001357 -0.000057 0.000837 0.000525 35 O 0.000895 0.004694 -0.052637 0.021332 0.002728 -0.002901 36 Cl 0.018638 -0.004306 -0.000140 0.000011 0.000007 -0.000023 37 H -0.000105 0.002159 0.000191 -0.000113 -0.000015 0.000052 38 Br -0.010821 -0.000594 -0.000032 0.000022 0.000011 0.000006 39 H -0.000098 -0.001472 0.021653 -0.004426 -0.000067 0.002139 40 O -0.000318 0.000023 0.000000 0.000000 0.000000 0.000000 41 C -0.000093 -0.000034 -0.000001 0.000000 0.000000 0.000000 42 H -0.000170 0.000028 0.000000 0.000000 0.000000 0.000000 43 H -0.000035 -0.000009 0.000000 0.000000 0.000000 0.000000 44 H -0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000041 -0.000002 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C -0.108313 -0.000933 0.002462 0.004685 -0.000682 0.040000 2 C -0.006992 -0.000736 0.035033 -0.009605 0.003328 0.034437 3 H 0.036332 0.002219 0.001562 -0.015242 0.000491 -0.054647 4 H -0.067156 0.000588 0.002117 0.002978 0.000290 0.025606 5 C -0.492470 -0.035582 -0.046747 -0.056702 -0.016563 0.031954 6 H -0.158621 -0.021200 0.002485 0.005604 0.004843 -0.001076 7 C 0.028958 0.005773 0.005079 0.006820 0.123415 -0.001811 8 H -0.016279 -0.007107 0.003237 0.004730 -0.004887 -0.000222 9 C -0.003819 0.002671 -0.001073 -0.000485 -0.087199 0.000050 10 H -0.002868 0.000261 -0.000132 -0.000032 -0.106078 -0.000325 11 C 0.000336 0.001492 -0.000366 -0.000612 -0.160499 -0.002792 12 C 0.000208 0.000011 -0.000013 0.000007 0.073679 0.001686 13 H 0.000066 -0.000004 -0.000001 -0.000002 0.026915 -0.000633 14 C -0.000539 -0.000013 0.000040 0.000004 0.018367 0.004480 15 H 0.000002 0.000000 0.000000 0.000000 0.001249 0.000008 16 C 0.006223 0.000130 0.000563 -0.000762 0.007772 0.153554 17 H 0.000989 -0.000010 0.000011 -0.000026 -0.000940 -0.002410 18 C -0.000179 0.000008 -0.000083 0.000092 0.000608 -0.062917 19 H 0.000012 0.000000 -0.000002 -0.000001 0.000037 -0.018753 20 H -0.000048 0.000005 -0.000009 0.000011 0.000059 0.009642 21 C 0.002530 -0.000253 0.000630 -0.001071 -0.000248 -0.177065 22 H -0.000621 -0.000013 0.000006 0.000049 -0.000028 -0.077249 23 O 0.051704 0.003499 0.000687 -0.004948 0.040417 0.032466 24 H -0.002634 0.000320 -0.000085 0.000142 -0.197231 -0.000808 25 H -0.039921 0.000898 -0.001148 0.002770 0.000895 0.018638 26 O -0.142680 -0.007635 -0.005027 0.006333 0.004694 -0.004306 27 C 0.010834 -0.010691 -0.000999 0.001357 -0.052637 -0.000140 28 H -0.001642 0.000114 -0.000055 -0.000057 0.021332 0.000011 29 H -0.000801 -0.000767 0.000353 0.000837 0.002728 0.000007 30 H 0.000041 -0.000648 0.000106 0.000525 -0.002901 -0.000023 31 C 7.356192 0.394683 0.347041 0.359158 -0.002859 -0.000368 32 H 0.394683 0.342318 0.011580 0.019391 0.000139 -0.000051 33 H 0.347041 0.011580 0.344396 0.011926 0.000008 -0.000352 34 H 0.359158 0.019391 0.011926 0.375335 0.000116 0.000236 35 O -0.002859 0.000139 0.000008 0.000116 8.760685 0.000110 36 Cl -0.000368 -0.000051 -0.000352 0.000236 0.000110 17.487080 37 H 0.000010 0.000001 0.000000 0.000000 -0.057255 -0.000096 38 Br -0.000164 -0.000002 0.000101 -0.000018 0.000547 -0.000173 39 H 0.000124 -0.000013 -0.000001 -0.000003 -0.004268 -0.000010 40 O 0.000000 0.000000 0.000000 0.000000 -0.000019 0.000566 41 C 0.000001 0.000000 0.000000 0.000000 -0.000009 0.001391 42 H 0.000000 0.000000 0.000000 0.000000 -0.000016 -0.000997 43 H 0.000000 0.000000 0.000000 0.000000 -0.000005 0.000669 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000013 45 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000479 37 38 39 40 41 42 1 C -0.001442 -0.024472 -0.000502 -0.000793 0.001235 -0.001410 2 C -0.000774 0.001846 -0.000282 0.000201 0.000066 0.000137 3 H 0.000010 0.000727 -0.000026 0.000018 0.000016 -0.000006 4 H -0.000021 0.000160 -0.000013 0.000002 -0.000010 -0.000004 5 C 0.001011 -0.002022 0.001269 0.000052 0.000047 -0.000004 6 H -0.000470 0.000889 -0.000169 0.000004 0.000001 -0.000002 7 C -0.010061 -0.005355 -0.009917 0.000037 -0.000018 0.000028 8 H -0.000950 -0.000872 0.002536 0.000001 0.000000 0.000001 9 C -0.042517 -0.003418 -0.115478 -0.000002 0.000216 -0.000192 10 H 0.002928 0.000376 -0.026135 -0.000005 -0.000027 0.000042 11 C 0.000206 0.058829 0.114360 0.000387 -0.000325 0.000406 12 C 0.245371 -0.148787 -0.000251 0.001753 -0.006697 0.003551 13 H -0.033521 0.005918 -0.008613 0.004172 -0.001150 0.001219 14 C -0.066320 0.109690 -0.008225 -0.064635 0.013100 -0.013031 15 H -0.006111 -0.122110 -0.001465 -0.005811 -0.005685 0.007236 16 C -0.013654 0.026182 0.001286 -0.023145 0.013604 -0.015277 17 H 0.001214 0.003587 0.000197 -0.019780 0.022134 -0.005800 18 C 0.001276 0.018015 -0.000102 -0.001339 -0.014751 -0.000480 19 H 0.000314 -0.002694 -0.000002 0.023080 -0.003569 -0.001003 20 H 0.000023 -0.042396 0.000005 -0.007821 -0.002439 -0.001784 21 C 0.000373 0.017824 0.000038 -0.001049 -0.001014 0.002503 22 H -0.000035 -0.001938 0.000001 -0.000168 -0.000090 -0.000014 23 O -0.002298 -0.021119 -0.011588 0.021307 0.001785 0.004438 24 H 0.080993 0.022632 0.073440 -0.000239 0.000090 -0.000078 25 H -0.000105 -0.010821 -0.000098 -0.000318 -0.000093 -0.000170 26 O 0.002159 -0.000594 -0.001472 0.000023 -0.000034 0.000028 27 C 0.000191 -0.000032 0.021653 0.000000 -0.000001 0.000000 28 H -0.000113 0.000022 -0.004426 0.000000 0.000000 0.000000 29 H -0.000015 0.000011 -0.000067 0.000000 0.000000 0.000000 30 H 0.000052 0.000006 0.002139 0.000000 0.000000 0.000000 31 C 0.000010 -0.000164 0.000124 0.000000 0.000001 0.000000 32 H 0.000001 -0.000002 -0.000013 0.000000 0.000000 0.000000 33 H 0.000000 0.000101 -0.000001 0.000000 0.000000 0.000000 34 H 0.000000 -0.000018 -0.000003 0.000000 0.000000 0.000000 35 O -0.057255 0.000547 -0.004268 -0.000019 -0.000009 -0.000016 36 Cl -0.000096 -0.000173 -0.000010 0.000566 0.001391 -0.000997 37 H 0.589555 0.059160 0.032348 0.002082 -0.001185 0.000700 38 Br 0.059160 35.415053 -0.001078 -0.002037 -0.000124 0.000206 39 H 0.032348 -0.001078 0.771784 -0.000011 0.000008 -0.000002 40 O 0.002082 -0.002037 -0.000011 8.325781 -0.019192 0.039604 41 C -0.001185 -0.000124 0.000008 -0.019192 5.286582 0.330303 42 H 0.000700 0.000206 -0.000002 0.039604 0.330303 0.483201 43 H -0.000021 -0.000130 0.000001 -0.021815 0.360181 0.018158 44 H -0.000001 -0.000089 0.000000 -0.024889 0.397003 -0.000730 45 H -0.000272 0.000176 0.000000 0.121391 -0.004318 -0.018890 43 44 45 1 C 0.000152 -0.000013 0.000661 2 C 0.000005 -0.000003 -0.000040 3 H 0.000012 0.000000 0.000000 4 H 0.000001 0.000000 0.000000 5 C -0.000006 0.000000 -0.000002 6 H 0.000001 0.000000 0.000000 7 C -0.000002 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 9 C 0.000039 0.000005 0.000021 10 H 0.000006 -0.000002 0.000000 11 C 0.000099 0.000011 0.000095 12 C -0.000829 0.000200 -0.002910 13 H -0.000301 -0.000121 -0.000327 14 C 0.001685 0.000620 0.011131 15 H 0.002580 0.001206 -0.008370 16 C -0.007793 -0.000294 0.001738 17 H -0.017023 -0.000472 0.008435 18 C 0.000667 -0.000408 0.012276 19 H 0.002235 -0.001154 -0.000059 20 H 0.000027 -0.000146 0.006386 21 C -0.002130 0.000273 -0.001902 22 H -0.000094 -0.000003 0.000019 23 O 0.002262 0.000129 -0.003844 24 H 0.000015 0.000001 0.000013 25 H -0.000035 -0.000006 0.000041 26 O -0.000009 0.000000 -0.000002 27 C 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 35 O -0.000005 0.000000 -0.000001 36 Cl 0.000669 -0.000013 -0.000479 37 H -0.000021 -0.000001 -0.000272 38 Br -0.000130 -0.000089 0.000176 39 H 0.000001 0.000000 0.000000 40 O -0.021815 -0.024889 0.121391 41 C 0.360181 0.397003 -0.004318 42 H 0.018158 -0.000730 -0.018890 43 H 0.428791 0.011482 0.005370 44 H 0.011482 0.370953 0.011330 45 H 0.005370 0.011330 0.759613 Mulliken charges: 1 1 C -0.053498 2 C -0.850386 3 H 0.309104 4 H 0.254419 5 C 0.795573 6 H 0.322244 7 C 0.573246 8 H 0.375466 9 C 0.138060 10 H 0.324819 11 C 0.237791 12 C -0.487280 13 H 0.390390 14 C 0.032867 15 H 0.409277 16 C -0.196521 17 H 0.176158 18 C -0.511019 19 H 0.273603 20 H 0.292407 21 C 0.322850 22 H 0.357215 23 O -0.319345 24 H 0.150830 25 H 0.206348 26 O -0.437656 27 C -1.471435 28 H 0.292643 29 H 0.262261 30 H 0.290543 31 C -1.546468 32 H 0.299558 33 H 0.286669 34 H 0.286458 35 O -0.398398 36 Cl -0.434876 37 H 0.217260 38 Br -0.351513 39 H 0.173029 40 O -0.347395 41 C -0.367030 42 H 0.168129 43 H 0.215754 44 H 0.235130 45 H 0.102717 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.152851 2 C -0.286864 5 C 1.117818 7 C 0.948712 9 C 0.462878 11 C 0.388622 12 C 0.120371 14 C 0.442144 16 C -0.020363 18 C 0.054991 21 C 0.680065 23 O -0.319345 26 O -0.437656 27 C -0.625988 31 C -0.673783 35 O -0.225369 36 Cl -0.434876 38 Br -0.351513 40 O -0.244677 41 C 0.251983 APT charges: 1 1 C -0.477819 2 C -1.211524 3 H 0.527653 4 H 0.667842 5 C 0.936726 6 H 0.299920 7 C 0.549658 8 H 0.317059 9 C 0.463715 10 H 0.718256 11 C -0.527886 12 C -0.917361 13 H 0.560471 14 C -0.888432 15 H 0.921965 16 C -0.834997 17 H 0.622684 18 C -1.227757 19 H 0.752486 20 H 0.512518 21 C -0.368140 22 H 0.891506 23 O -0.376740 24 H 0.166662 25 H 0.526673 26 O -0.375184 27 C -2.657360 28 H 0.778305 29 H 0.916273 30 H 0.293586 31 C -2.809121 32 H 0.807630 33 H 0.688379 34 H 0.512064 35 O -1.051310 36 Cl -0.103456 37 H 0.636518 38 Br -0.030442 39 H 0.847408 40 O -1.120293 41 C -1.139537 42 H -0.051126 43 H 0.080452 44 H 1.329756 45 H 0.842318 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.048855 2 C -0.016030 5 C 1.236646 7 C 0.866717 9 C 1.181971 11 C -0.361224 12 C 0.279629 14 C 0.033533 16 C -0.212313 18 C 0.037247 21 C 0.523366 23 O -0.376740 26 O -0.375184 27 C -0.669196 31 C -0.801048 35 O -0.203901 36 Cl -0.103456 38 Br -0.030442 40 O -0.277975 41 C 0.219546 Electronic spatial extent (au): = 7869.9719 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8605 Y= -5.8932 Z= 2.8786 Tot= 6.8175 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.6871 YY= -122.7074 ZZ= -119.6665 XY= -15.8218 XZ= -3.5021 YZ= -20.3486 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.9999 YY= -7.0204 ZZ= -3.9795 XY= -15.8218 XZ= -3.5021 YZ= -20.3486 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -85.9027 YYY= -133.8968 ZZZ= -9.8548 XYY= 10.5742 XXY= 3.3298 XXZ= 8.9017 XZZ= -12.7027 YZZ= -30.7585 YYZ= 14.7769 XYZ= -27.8515 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4549.5043 YYYY= -2909.8001 ZZZZ= -1231.9667 XXXY= -183.4575 XXXZ= -19.5218 YYYX= 41.9768 YYYZ= -88.2397 ZZZX= 64.6251 ZZZY= 21.5898 XXYY= -1340.5536 XXZZ= -1015.5345 YYZZ= -613.4654 XXYZ= 14.4584 YYXZ= 63.7694 ZZXY= -43.3586 N-N= 2.470763884373D+03 E-N=-1.414493307393D+04 KE= 3.875143860288D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 223.178 -5.175 236.734 4.572 4.647 233.772 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000018181 0.000005600 -0.000009212 2 6 0.000046850 0.000022860 -0.000035444 3 1 0.000009269 -0.000004279 0.000008863 4 1 -0.000002108 0.000005203 0.000005455 5 6 0.000092101 -0.000025142 -0.000086570 6 1 0.000004159 -0.000154002 0.000140605 7 6 0.000018538 0.000006681 0.000014128 8 1 -0.000035295 -0.000033692 0.000122056 9 6 0.000009039 -0.000011578 0.000045079 10 1 0.000047360 0.000017834 -0.000146716 11 6 0.000005262 0.000057956 -0.000039912 12 6 0.000052850 0.000056990 0.000067377 13 1 0.000043371 0.000035781 -0.000134986 14 6 -0.000042082 -0.000088713 -0.000000557 15 1 0.000077416 -0.000010123 -0.000067190 16 6 0.000004549 0.000039464 0.000039016 17 1 0.000044427 0.000031134 -0.000121020 18 6 0.000005358 0.000053523 0.000007633 19 1 -0.000017851 -0.000029491 -0.000017094 20 1 -0.000016506 0.000038281 -0.000011247 21 6 0.000009496 -0.000010653 0.000000229 22 1 -0.000002281 0.000011794 -0.000004151 23 8 -0.000119817 0.000058814 0.000069706 24 1 -0.000058450 -0.000009620 0.000177195 25 1 -0.000002188 0.000022751 0.000002933 26 8 0.000069234 0.000040030 -0.000094382 27 6 -0.000296767 -0.000114841 -0.000074618 28 1 0.000025934 0.000341678 0.000005238 29 1 0.000236458 -0.000140515 -0.000170899 30 1 -0.000054620 -0.000075667 0.000104342 31 6 -0.000075491 -0.000040263 0.000134107 32 1 -0.000068434 -0.000065656 0.000044154 33 1 -0.000038762 0.000045847 0.000113743 34 1 -0.000011545 0.000191711 -0.000174965 35 8 -0.000061687 -0.000011526 0.000122724 36 17 -0.000001625 -0.000006635 -0.000014317 37 1 0.000033712 -0.000129252 0.000046446 38 35 -0.000010467 -0.000037639 0.000125597 39 1 0.000043309 -0.000051487 -0.000097033 40 8 0.000070399 -0.000310739 -0.000050473 41 6 0.000180903 -0.000171534 -0.000002812 42 1 -0.000076930 -0.000218125 -0.000236227 43 1 -0.000339495 0.000617657 0.000220325 44 1 0.000165130 -0.000111821 -0.000163333 45 1 0.000019094 0.000161402 0.000136209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617657 RMS 0.000113487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03261 0.00001 0.00010 0.00024 0.00029 Eigenvalues --- 0.00084 0.00103 0.00120 0.00150 0.00190 Eigenvalues --- 0.00204 0.00221 0.00229 0.00247 0.00383 Eigenvalues --- 0.00507 0.00613 0.00671 0.00792 0.00898 Eigenvalues --- 0.01078 0.01193 0.01406 0.01623 0.01831 Eigenvalues --- 0.02029 0.02311 0.02350 0.02513 0.02841 Eigenvalues --- 0.03200 0.03291 0.03571 0.04016 0.04159 Eigenvalues --- 0.04386 0.04545 0.04907 0.04948 0.04996 Eigenvalues --- 0.05190 0.05253 0.05397 0.05594 0.05872 Eigenvalues --- 0.05994 0.06150 0.06268 0.06426 0.06488 Eigenvalues --- 0.06757 0.07216 0.07470 0.07804 0.08814 Eigenvalues --- 0.08989 0.09491 0.09543 0.09756 0.10352 Eigenvalues --- 0.10510 0.10760 0.10855 0.11344 0.11553 Eigenvalues --- 0.12577 0.12950 0.13603 0.13637 0.13872 Eigenvalues --- 0.13996 0.14726 0.15735 0.16810 0.17421 Eigenvalues --- 0.17570 0.18385 0.18847 0.19284 0.19404 Eigenvalues --- 0.21104 0.22455 0.24357 0.25684 0.25887 Eigenvalues --- 0.27267 0.30587 0.31902 0.34782 0.36236 Eigenvalues --- 0.36898 0.40009 0.43897 0.45192 0.48185 Eigenvalues --- 0.51296 0.52766 0.56140 0.58340 0.60025 Eigenvalues --- 0.64014 0.67002 0.67791 0.69324 0.72376 Eigenvalues --- 0.74628 0.75192 0.76043 0.76639 0.78424 Eigenvalues --- 0.80183 0.81392 0.82575 0.83380 0.84337 Eigenvalues --- 0.84839 0.85933 0.86305 0.86919 0.87235 Eigenvalues --- 0.88001 0.89483 0.91522 0.93515 0.93843 Eigenvalues --- 0.94885 1.09601 1.10417 1.15218 Eigenvectors required to have negative eigenvalues: Y11 X35 Z35 X11 Y9 1 0.62732 -0.43437 -0.21419 0.21198 -0.19195 X37 Y23 Y24 Y12 X39 1 -0.18444 -0.18301 0.18007 0.14029 -0.13446 RFO step: Lambda0=2.114136877D-08 Lambda=-6.95341271D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.664 TrRot= 0.000132 0.001181 0.001976 -1.115826 -0.000596 1.115695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.66144 0.00002 0.00000 0.00886 0.00889 -0.65255 Y1 2.66231 0.00001 0.00000 -0.00261 -0.00041 2.66189 Z1 1.73033 -0.00001 0.00000 0.00414 0.00452 1.73485 X2 -3.21243 0.00005 0.00000 0.00662 0.00688 -3.20555 Y2 3.90465 0.00002 0.00000 -0.00509 -0.00272 3.90193 Z2 1.41425 -0.00004 0.00000 0.01357 0.01262 1.42687 X3 -3.28381 0.00001 0.00000 0.00233 0.00319 -3.28062 Y3 4.98543 0.00000 0.00000 0.00325 0.00469 4.99012 Z3 -0.33751 0.00001 0.00000 0.01894 0.01738 -0.32013 X4 -3.42678 0.00000 0.00000 0.00651 0.00654 -3.42024 Y4 5.23819 0.00001 0.00000 -0.01308 -0.00985 5.22834 Z4 2.97294 0.00001 0.00000 0.02037 0.01866 2.99160 X5 -5.41919 0.00009 0.00000 0.00981 0.00983 -5.40936 Y5 2.05622 -0.00003 0.00000 -0.00914 -0.00648 2.04975 Z5 1.44551 -0.00009 0.00000 0.00642 0.00589 1.45140 X6 -5.02299 0.00000 0.00000 0.01412 0.01359 -5.00941 Y6 0.54956 -0.00015 0.00000 -0.01787 -0.01453 0.53502 Z6 2.80650 0.00014 0.00000 -0.00386 -0.00348 2.80302 X7 -6.12185 0.00002 0.00000 0.00234 0.00258 -6.11928 Y7 -1.62720 0.00001 0.00000 0.00956 0.01090 -1.61630 Z7 -1.18309 0.00001 0.00000 -0.01697 -0.01573 -1.19882 X8 -6.42900 -0.00004 0.00000 -0.01571 -0.01607 -6.44507 Y8 -2.43583 -0.00003 0.00000 0.00160 0.00398 -2.43185 Z8 0.69530 0.00012 0.00000 -0.02306 -0.02147 0.67384 X9 -3.76898 0.00001 0.00000 0.00671 0.00708 -3.76190 Y9 -2.83528 -0.00001 0.00000 0.00517 0.00561 -2.82966 Z9 -2.29628 0.00005 0.00000 -0.00446 -0.00196 -2.29823 X10 -3.43480 0.00005 0.00000 0.01805 0.01899 -3.41581 Y10 -2.33415 0.00002 0.00000 0.00370 0.00305 -2.33110 Z10 -4.25813 -0.00015 0.00000 -0.00320 -0.00087 -4.25900 X11 -1.53399 0.00001 0.00000 -0.00183 -0.00193 -1.53592 Y11 -3.21449 0.00006 0.00000 -0.00016 0.00083 -3.21367 Z11 -0.74599 -0.00004 0.00000 0.00670 0.00999 -0.73599 X12 1.03513 0.00005 0.00000 0.00125 0.00134 1.03647 Y12 -3.76727 0.00006 0.00000 -0.01120 -0.01108 -3.77834 Z12 -1.75252 0.00007 0.00000 0.01920 0.02348 -1.72904 X13 1.14003 0.00004 0.00000 0.01012 0.01079 1.15082 Y13 -3.32357 0.00004 0.00000 -0.02398 -0.02495 -3.34852 Z13 -3.76177 -0.00013 0.00000 0.01657 0.02064 -3.74113 X14 3.06428 -0.00004 0.00000 -0.00047 -0.00055 3.06374 Y14 -2.25818 -0.00009 0.00000 -0.00664 -0.00604 -2.26422 Z14 -0.35832 0.00000 0.00000 0.01683 0.02082 -0.33750 X15 4.91238 0.00008 0.00000 0.00105 0.00113 4.91351 Y15 -2.64929 -0.00001 0.00000 -0.01312 -0.01319 -2.66248 Z15 -1.15325 -0.00007 0.00000 0.02291 0.02760 -1.12565 X16 2.45796 0.00000 0.00000 0.00297 0.00333 2.46129 Y16 0.53398 0.00004 0.00000 -0.00704 -0.00650 0.52748 Z16 -0.61526 0.00004 0.00000 0.00154 0.00388 -0.61138 X17 2.83367 0.00004 0.00000 0.00235 0.00329 2.83696 Y17 1.00353 0.00003 0.00000 -0.01943 -0.02000 0.98353 Z17 -2.59092 -0.00012 0.00000 -0.00176 0.00044 -2.59048 X18 3.75912 0.00001 0.00000 0.00731 0.00746 3.76658 Y18 2.42699 0.00005 0.00000 0.00028 0.00156 2.42855 Z18 1.12420 0.00001 0.00000 -0.00899 -0.00733 1.11688 X19 5.42660 -0.00002 0.00000 0.00106 0.00155 5.42815 Y19 3.25582 -0.00003 0.00000 0.00182 0.00243 3.25825 Z19 0.26673 -0.00002 0.00000 -0.01933 -0.01767 0.24906 X20 4.31168 -0.00002 0.00000 0.01816 0.01774 4.32942 Y20 1.54413 0.00004 0.00000 0.00625 0.00841 1.55254 Z20 2.89919 -0.00001 0.00000 -0.00951 -0.00723 2.89196 X21 1.68253 0.00001 0.00000 0.00731 0.00757 1.69010 Y21 4.33560 -0.00001 0.00000 -0.00102 0.00083 4.33644 Z21 1.67047 0.00000 0.00000 -0.00404 -0.00394 1.66653 X22 1.94856 0.00000 0.00000 0.01205 0.01199 1.96055 Y22 5.36797 0.00001 0.00000 0.00066 0.00341 5.37138 Z22 3.41999 0.00000 0.00000 -0.00574 -0.00612 3.41387 X23 -0.19962 -0.00012 0.00000 0.00367 0.00397 -0.19565 Y23 0.84072 0.00006 0.00000 -0.00122 -0.00013 0.84060 Z23 -0.22401 0.00007 0.00000 0.00177 0.00324 -0.22077 X24 -1.83789 -0.00006 0.00000 -0.01138 -0.01202 -1.84991 Y24 -3.37941 -0.00001 0.00000 0.00333 0.00544 -3.37397 Z24 1.26878 0.00018 0.00000 0.00588 0.00918 1.27796 X25 -0.61288 0.00000 0.00000 0.01612 0.01554 -0.59734 Y25 1.68417 0.00002 0.00000 -0.00313 0.00003 1.68420 Z25 3.55780 0.00000 0.00000 0.00366 0.00458 3.56238 X26 -5.63533 0.00007 0.00000 0.00781 0.00834 -5.62699 Y26 0.97686 0.00004 0.00000 0.00754 0.00891 0.98577 Z26 -1.02125 -0.00009 0.00000 -0.00095 -0.00097 -1.02222 X27 -8.41053 -0.00030 0.00000 0.01399 0.01459 -8.39593 Y27 -2.13411 -0.00011 0.00000 0.02564 0.02639 -2.10773 Z27 -2.82871 -0.00007 0.00000 -0.03850 -0.03759 -2.86630 X28 -8.70589 0.00003 0.00000 0.01017 0.01058 -8.69531 Y28 -4.15954 0.00034 0.00000 0.02857 0.02922 -4.13033 Z28 -3.06740 0.00001 0.00000 -0.05311 -0.05120 -3.11860 X29 -10.08581 0.00024 0.00000 0.00939 0.00988 -10.07593 Y29 -1.32890 -0.00014 0.00000 0.02491 0.02634 -1.30256 Z29 -1.94624 -0.00017 0.00000 -0.04795 -0.04792 -1.99416 X30 -8.16088 -0.00005 0.00000 0.03142 0.03262 -8.12825 Y30 -1.27431 -0.00008 0.00000 0.03559 0.03531 -1.23901 Z30 -4.68456 0.00010 0.00000 -0.03126 -0.03075 -4.71530 X31 -7.89401 -0.00008 0.00000 0.00863 0.00863 -7.88539 Y31 3.32347 -0.00004 0.00000 -0.01738 -0.01401 3.30946 Z31 2.14846 0.00013 0.00000 0.01927 0.01741 2.16587 X32 -9.44315 -0.00007 0.00000 0.01045 0.01029 -9.43286 Y32 1.96955 -0.00007 0.00000 -0.01940 -0.01587 1.95368 Z32 2.05986 0.00004 0.00000 0.01375 0.01221 2.07207 X33 -7.80037 -0.00004 0.00000 0.01061 0.01020 -7.79017 Y33 4.08061 0.00005 0.00000 -0.02926 -0.02488 4.05573 Z33 4.06155 0.00011 0.00000 0.02411 0.02188 4.08343 X34 -8.29868 -0.00001 0.00000 0.00426 0.00480 -8.29389 Y34 4.86871 0.00019 0.00000 -0.00946 -0.00673 4.86198 Z34 0.84658 -0.00017 0.00000 0.02927 0.02647 0.87305 X35 -3.75884 -0.00006 0.00000 -0.00173 -0.00183 -3.76067 Y35 -5.56572 -0.00001 0.00000 0.00498 0.00565 -5.56007 Z35 -1.87730 0.00012 0.00000 -0.00333 0.00064 -1.87666 X36 1.54783 0.00000 0.00000 -0.00179 -0.00057 1.54726 Y36 6.69269 -0.00001 0.00000 -0.00342 -0.00287 6.68982 Z36 -0.79663 -0.00001 0.00000 -0.00573 -0.00693 -0.80355 X37 1.41420 0.00003 0.00000 -0.00378 -0.00402 1.41018 Y37 -5.77649 -0.00013 0.00000 -0.01064 -0.01043 -5.78692 Z37 -1.51023 0.00005 0.00000 0.03384 0.03928 -1.47095 X38 3.26967 -0.00001 0.00000 -0.01177 -0.01292 3.25675 Y38 -3.41789 -0.00004 0.00000 0.01082 0.01329 -3.40460 Z38 3.16388 0.00013 0.00000 0.02357 0.02823 3.19210 X39 -3.08638 0.00004 0.00000 0.00438 0.00455 -3.08184 Y39 -6.43419 -0.00005 0.00000 0.00302 0.00282 -6.43137 Z39 -3.33322 -0.00010 0.00000 0.00040 0.00501 -3.32821 X40 8.23332 0.00007 0.00000 0.00476 0.00560 8.23892 Y40 -0.12934 -0.00031 0.00000 0.02071 0.01934 -0.11000 Z40 -2.75252 -0.00005 0.00000 -0.00402 0.00017 -2.75235 X41 7.65247 0.00018 0.00000 -0.03771 -0.03612 7.61635 Y41 1.46323 -0.00017 0.00000 -0.02038 -0.02279 1.44043 Z41 -4.82479 0.00000 0.00000 -0.02425 -0.02105 -4.84584 X42 6.16145 -0.00008 0.00000 0.03158 0.03333 6.19478 Y42 0.54109 -0.00022 0.00000 -0.10513 -0.10794 0.43315 Z42 -5.89971 -0.00024 0.00000 -0.04852 -0.04515 -5.94486 X43 6.96980 -0.00034 0.00000 -0.14800 -0.14633 6.82347 Y43 3.31049 0.00062 0.00000 -0.05138 -0.05337 3.25712 Z43 -4.20267 0.00022 0.00000 -0.04781 -0.04579 -4.24846 X44 9.28061 0.00017 0.00000 -0.02709 -0.02514 9.25547 Y44 1.73880 -0.00011 0.00000 0.05769 0.05442 1.79321 Z44 -6.06188 -0.00016 0.00000 0.00645 0.00989 -6.05200 X45 9.58787 0.00002 0.00000 -0.05989 -0.05920 9.52867 Y45 0.60834 0.00016 0.00000 0.10296 0.10194 0.71028 Z45 -1.80971 0.00014 0.00000 0.02496 0.02905 -1.78066 Item Value Threshold Converged? Maximum Force 0.000618 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.146334 0.001800 NO RMS Displacement 0.025744 0.001200 NO Predicted change in Energy=-3.435987D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345315 1.408614 0.918041 2 6 0 -1.696303 2.064813 0.755067 3 1 0 -1.736028 2.640656 -0.169406 4 1 0 -1.809912 2.766719 1.583085 5 6 0 -2.862509 1.084680 0.768048 6 1 0 -2.650864 0.283122 1.483294 7 6 0 -3.238181 -0.855311 -0.634388 8 1 0 -3.410584 -1.286879 0.356580 9 6 0 -1.990712 -1.497392 -1.216173 10 1 0 -1.807567 -1.233564 -2.253764 11 6 0 -0.812772 -1.700600 -0.389472 12 6 0 0.548476 -1.999413 -0.914970 13 1 0 0.608989 -1.771961 -1.979718 14 6 0 1.621259 -1.198176 -0.178597 15 1 0 2.600117 -1.408926 -0.595670 16 6 0 1.302460 0.279128 -0.323529 17 1 0 1.501252 0.520461 -1.370823 18 6 0 1.993190 1.285134 0.591025 19 1 0 2.872454 1.724192 0.131795 20 1 0 2.291029 0.821571 1.530357 21 6 0 0.894363 2.294743 0.881891 22 1 0 1.037480 2.842410 1.806540 23 8 0 -0.103533 0.444824 -0.116827 24 1 0 -0.978932 -1.785429 0.676267 25 1 0 -0.316101 0.891239 1.885132 26 8 0 -2.977673 0.521646 -0.540937 27 6 0 -4.442936 -1.115360 -1.516783 28 1 0 -4.601359 -2.185674 -1.650291 29 1 0 -5.331952 -0.689283 -1.055265 30 1 0 -4.301287 -0.655653 -2.495232 31 6 0 -4.172766 1.751290 1.146132 32 1 0 -4.991655 1.033840 1.096493 33 1 0 -4.122382 2.146202 2.160858 34 1 0 -4.388936 2.572848 0.461997 35 8 0 -1.990060 -2.942263 -0.993087 36 17 0 0.818775 3.540098 -0.425222 37 1 0 0.746235 -3.062307 -0.778394 38 35 0 1.723400 -1.801637 1.689187 39 1 0 -1.630837 -3.403334 -1.761212 40 8 0 4.359851 -0.058207 -1.456482 41 6 0 4.030398 0.762244 -2.564308 42 1 0 3.278138 0.229212 -3.145886 43 1 0 3.610823 1.723594 -2.248189 44 1 0 4.897783 0.948928 -3.202580 45 1 0 5.042355 0.375864 -0.942285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510737 0.000000 3 H 2.152801 1.089874 0.000000 4 H 2.105179 1.091418 1.758572 0.000000 5 C 2.542380 1.523439 2.137485 2.145111 0.000000 6 H 2.627127 2.148470 3.020978 2.624007 1.094927 7 C 3.987990 3.582610 3.833335 4.480652 2.423123 8 H 4.120291 3.785682 4.301899 4.527486 2.468600 9 C 3.963215 4.081883 4.275983 5.104036 3.371092 10 H 4.379455 4.465953 4.399915 5.542895 3.952026 11 C 3.405190 4.033476 4.443798 4.984196 3.646788 12 C 3.971579 4.934165 5.225425 5.875227 4.896836 13 H 4.407239 5.245403 5.314840 6.256538 5.268958 14 C 3.444616 4.746055 5.099813 5.531442 5.119741 15 H 4.348036 5.687756 5.948359 6.452235 6.157766 16 C 2.352105 3.653029 3.851361 4.417029 4.380345 17 H 3.072056 4.138695 4.051989 4.973435 4.892395 18 C 2.364486 3.774542 4.040144 4.200340 4.863058 19 H 3.327433 4.623638 4.708368 5.011752 5.805479 20 H 2.769451 4.248004 4.734496 4.539174 5.216253 21 C 1.524248 2.603940 2.853741 2.833291 3.948582 22 H 2.181129 3.030482 3.411365 2.857149 4.402044 23 O 1.434678 2.433409 2.736692 3.345538 2.967216 24 H 3.265247 3.917294 4.569310 4.715390 3.434212 25 H 1.097176 2.135247 3.049226 2.416636 2.787380 26 O 3.137617 2.388075 2.483933 3.303860 1.429585 27 C 5.393451 4.776903 4.821871 5.622503 3.543781 28 H 6.134260 5.682582 5.804878 6.540115 4.423481 29 H 5.758616 4.907168 4.980353 5.595499 3.545359 30 H 5.617948 4.975070 4.780761 5.878116 3.968355 31 C 3.849524 2.526678 2.908489 2.608660 1.517923 32 H 4.664845 3.469700 3.844928 3.655562 2.154930 33 H 4.044115 2.805126 3.371839 2.463002 2.157319 34 H 4.232528 2.755770 2.727855 2.818828 2.153669 35 O 5.028690 5.311604 5.649068 6.265907 4.480964 36 Cl 2.775371 3.145659 2.720562 3.397265 4.583102 37 H 4.904947 5.882589 6.249503 6.788816 5.710693 38 Br 3.896147 5.245606 5.929248 5.776282 5.496352 39 H 5.655600 6.019682 6.250979 7.020395 5.296834 40 O 5.470696 6.787869 6.789711 7.435399 7.643116 41 C 5.629513 6.746113 6.520403 7.438280 7.662946 42 H 5.570988 6.582699 6.310021 7.395293 7.332002 43 H 5.076933 6.107500 5.809574 6.719459 7.170071 44 H 6.684378 7.771109 7.487959 8.438017 8.718168 45 H 5.792614 7.151438 7.188401 7.684221 8.118777 6 7 8 9 10 6 H 0.000000 7 C 2.474984 0.000000 8 H 2.076430 1.094528 0.000000 9 C 3.300478 1.518856 2.129297 0.000000 10 H 4.120326 2.193653 3.063723 1.086159 0.000000 11 C 3.289526 2.580137 2.734298 1.453365 2.164099 12 C 4.604064 3.965661 4.218851 2.605806 2.815995 13 H 5.180971 4.177425 4.674458 2.723386 2.490926 14 C 4.817381 4.892797 5.061001 3.769937 4.008044 15 H 5.895584 5.864616 6.086888 4.633418 4.712505 16 C 4.346653 4.690524 5.012755 3.846794 3.960595 17 H 5.044044 4.989721 5.511491 4.036020 3.847658 18 C 4.833984 5.783631 5.989240 5.184582 5.374236 19 H 5.866027 6.676880 6.970914 5.987153 6.028416 20 H 4.971363 6.170107 6.191261 5.590557 5.944883 21 C 4.120308 5.412935 5.624637 5.206325 5.438907 22 H 4.500925 6.157317 6.240087 6.094311 6.418249 23 O 3.012545 3.432818 3.762911 2.922706 3.207369 24 H 2.779488 2.772570 2.502736 2.165178 3.094555 25 H 2.445894 4.235206 4.081237 4.257696 4.885664 26 O 2.064270 1.404495 2.064876 2.346604 2.717294 27 C 3.764005 1.515811 2.145847 2.499944 2.739030 28 H 4.440579 2.158745 2.500662 2.734533 3.012635 29 H 3.818126 2.142097 2.458065 3.441340 3.762172 30 H 4.408385 2.152393 3.053625 2.771872 2.571173 31 C 2.141351 3.292122 3.230292 4.571191 5.105175 32 H 2.488473 3.104757 2.903962 4.556449 5.148181 33 H 2.468912 4.195747 3.943111 5.405935 6.022464 34 H 3.050703 3.778700 3.983187 5.013442 5.341124 35 O 4.119736 2.458016 2.565109 1.461991 2.131258 36 Cl 5.127253 5.985170 6.465168 5.821952 5.747094 37 H 5.277064 4.557098 4.660413 3.183000 3.470291 38 Br 4.850030 5.559840 5.329035 4.725284 5.323278 39 H 5.015698 3.216475 3.483091 2.014743 2.231982 40 O 7.609790 7.683834 8.073196 6.516030 6.328836 41 C 7.826359 7.692420 8.252194 6.570935 6.177502 42 H 7.522318 7.067265 7.700961 5.870752 5.366562 43 H 7.430184 7.494262 8.071426 6.543469 6.172824 44 H 8.909701 8.720367 9.311037 7.575068 7.115141 45 H 8.067072 8.377224 8.712287 7.283415 7.157630 11 12 13 14 15 11 C 0.000000 12 C 1.489441 0.000000 13 H 2.134334 1.090451 0.000000 14 C 2.494274 1.528100 2.144285 0.000000 15 H 3.431531 2.158670 2.451932 1.084679 0.000000 16 C 2.897909 2.471850 2.725955 1.518243 2.146509 17 H 3.354232 2.732279 2.534183 2.095117 2.351786 18 C 4.213004 3.891461 4.227359 2.626305 3.005755 19 H 5.057846 4.512407 4.669565 3.194067 3.227971 20 H 4.436290 4.119959 4.677210 2.729193 3.096876 21 C 4.526968 4.667775 4.980796 3.722028 4.337043 22 H 5.374462 5.575750 5.984294 4.539593 5.127018 23 O 2.276005 2.652629 2.981977 2.382891 3.312915 24 H 1.081945 2.216033 3.094500 2.799402 3.816958 25 H 3.483982 4.116301 4.783878 3.518237 4.466482 26 O 3.106142 4.350789 4.493870 4.923338 5.902698 27 C 3.845963 5.104696 5.115407 6.210641 7.109095 28 H 4.022233 5.205400 5.237118 6.470086 7.319619 29 H 4.678572 6.026239 6.109140 7.026711 7.977897 30 H 4.206647 5.274762 5.061888 6.382607 7.197578 31 C 5.056005 6.372287 6.711886 6.635132 7.674164 32 H 5.210405 6.628700 6.978740 7.094955 8.152639 33 H 5.679400 6.961591 7.408255 7.046086 8.088842 34 H 5.637048 6.868745 7.058229 7.124144 8.112956 35 O 1.814410 2.709102 3.016306 4.092292 4.855799 36 Cl 5.488910 5.567683 5.538812 4.812072 5.262610 37 H 2.106184 1.089728 1.768336 2.144857 2.490770 38 Br 3.280731 2.863773 3.834535 1.965507 2.478594 39 H 2.334568 2.727000 2.779559 4.235980 4.820490 40 O 5.531003 4.311391 4.156885 3.229923 2.379517 41 C 5.852505 4.740342 4.297672 3.916480 3.261168 42 H 5.296937 4.170708 3.533977 3.686121 3.105931 43 H 5.894754 5.001621 4.615407 4.096134 3.683073 44 H 6.895217 5.730823 5.224211 4.948751 4.199371 45 H 6.236972 5.083073 5.034298 3.842488 3.044691 16 17 18 19 20 16 C 0.000000 17 H 1.092971 0.000000 18 C 1.524980 2.162308 0.000000 19 H 2.181836 2.363688 1.084790 0.000000 20 H 2.169886 3.021797 1.089010 1.763166 0.000000 21 C 2.383754 2.931060 1.520307 2.191122 2.131060 22 H 3.343325 3.962597 2.194531 2.724393 2.394045 23 O 1.430733 2.038029 2.367155 3.248860 2.930713 24 H 3.235234 3.957148 4.274240 5.238994 4.268321 25 H 2.805816 3.747198 2.676320 3.732946 2.632080 26 O 4.292508 4.555161 5.154972 6.010214 5.669166 27 C 6.031421 6.166895 7.185329 8.018466 7.640881 28 H 6.533807 6.681552 7.781907 8.620949 8.164867 29 H 6.744530 6.946636 7.763138 8.634017 8.190114 30 H 6.082113 6.026359 7.274069 8.001718 7.864235 31 C 5.857070 6.328072 6.208419 7.117917 6.541610 32 H 6.496302 6.964844 7.007618 7.953077 7.298684 33 H 6.251964 6.836744 6.372286 7.295404 6.579059 34 H 6.186291 6.501219 6.512019 7.318267 6.987868 35 O 4.654713 4.931774 6.020513 6.832656 6.233934 36 Cl 3.298214 3.236996 2.738041 2.797388 3.658170 37 H 3.417818 3.709077 4.725511 5.315997 4.775063 38 Br 2.925371 3.847746 3.287385 4.022097 2.688615 39 H 4.922570 5.035728 6.375604 7.081993 6.638169 40 O 3.277959 2.917838 3.405575 2.812814 3.738348 41 C 3.563164 2.807035 3.792065 3.087903 4.449180 42 H 3.445504 2.528438 4.090302 3.625291 4.815861 43 H 3.334567 2.582167 3.296987 2.491889 4.102793 44 H 4.654451 3.882697 4.789690 3.977568 5.404820 45 H 3.791969 3.569869 3.532028 2.771301 3.725910 21 22 23 24 25 21 C 0.000000 22 H 1.084158 0.000000 23 O 2.327108 3.278669 0.000000 24 H 4.494365 5.173039 2.523757 0.000000 25 H 2.107495 2.376011 2.062113 3.010855 0.000000 26 O 4.490098 5.197889 2.906278 3.286206 3.620273 27 C 6.772681 7.532821 4.819178 4.154250 5.712288 28 H 7.529213 8.308298 5.431526 4.323777 6.350594 29 H 7.171052 7.825117 5.431688 4.811292 6.025176 30 H 6.863277 7.697020 4.948636 4.729994 6.120635 31 C 5.103035 5.364079 4.456521 4.788500 4.019910 32 H 6.023383 6.334474 5.070781 4.922075 4.743742 33 H 5.179339 5.218660 4.922772 5.248144 4.017304 34 H 5.307250 5.597004 4.819565 5.537926 4.630455 35 O 6.265913 7.103967 3.974817 2.268785 5.077599 36 Cl 1.806978 2.348481 3.244454 5.727675 3.693526 37 H 5.610390 6.452317 3.668753 2.592808 4.884000 38 Br 4.256684 4.695895 3.412618 2.885977 3.383717 39 H 6.769838 7.671903 4.454771 2.997316 5.785128 40 O 4.797288 5.486260 4.687165 6.002876 5.825149 41 C 4.905054 5.691130 4.814593 6.487323 6.221431 42 H 5.115838 6.031242 4.545040 6.065499 6.218358 43 H 4.183631 4.930991 4.469272 6.475456 5.761761 44 H 5.875499 6.601402 5.898233 7.553670 7.285103 45 H 4.920930 5.447836 5.212130 6.598999 6.080538 26 27 28 29 30 26 O 0.000000 27 C 2.403968 0.000000 28 H 3.346132 1.090180 0.000000 29 H 2.696945 1.088526 1.768335 0.000000 30 H 2.637660 1.090301 1.773395 1.771131 0.000000 31 C 2.405509 3.921963 4.848026 3.485148 4.366855 32 H 2.645684 3.427736 4.249992 2.777593 4.028832 33 H 3.353988 4.926011 5.789596 4.454939 5.437055 34 H 2.684208 4.185854 5.210607 3.719256 4.379053 35 O 3.630218 3.102972 2.797003 4.030884 3.581451 36 Cl 4.851543 7.109881 7.978917 7.491066 6.935727 37 H 5.173838 5.591361 5.488666 6.530870 5.849529 38 Br 5.698350 6.983761 7.162554 7.651624 7.424250 39 H 4.325333 3.633520 3.212320 4.643564 3.901261 40 O 7.417123 8.866244 9.212327 9.720611 8.743641 41 C 7.298287 8.741860 9.166945 9.593631 8.451757 42 H 6.782806 8.004801 8.375855 8.907749 7.658592 43 H 6.911416 8.570744 9.114811 9.339072 8.265792 44 H 8.324045 9.713508 10.122699 10.580273 9.364716 45 H 8.031388 9.618968 10.003198 10.429456 9.527818 31 32 33 34 35 31 C 0.000000 32 H 1.089851 0.000000 33 H 1.090029 1.768009 0.000000 34 H 1.090746 1.770424 1.771780 0.000000 35 O 5.600884 5.402344 6.355048 6.187756 0.000000 36 Cl 5.530323 6.508306 5.748547 5.370567 7.087526 37 H 7.146404 7.294999 7.711757 7.724217 2.747328 38 Br 6.905286 7.313220 7.069729 7.615955 4.720742 39 H 6.440823 6.257004 7.237940 6.947268 0.965217 40 O 9.102387 9.755046 9.481184 9.335111 6.989555 41 C 9.057455 9.740261 9.524198 9.128089 7.241410 42 H 8.732360 9.329239 9.306131 8.791672 6.515113 43 H 8.491551 9.255554 8.911832 8.488963 7.396984 44 H 10.091082 10.783795 10.562353 10.114811 8.213744 45 H 9.548390 10.260161 9.836463 9.785091 7.776079 36 37 38 39 40 36 Cl 0.000000 37 H 6.612242 0.000000 38 Br 5.815772 2.938213 0.000000 39 H 7.483096 2.594745 5.071646 0.000000 40 O 5.152719 4.747909 4.459334 6.868120 0.000000 41 C 4.754648 5.348122 5.476125 7.074362 1.417377 42 H 4.940895 4.780131 5.469871 6.261849 2.026523 43 H 3.797160 5.768103 5.611822 7.348301 2.088698 44 H 5.573704 6.261153 6.447612 7.977632 2.086276 45 H 5.302675 5.504955 4.762522 7.712618 0.958451 41 42 43 44 45 41 C 0.000000 42 H 1.090070 0.000000 43 H 1.095521 1.774744 0.000000 44 H 1.092977 1.773261 1.779673 0.000000 45 H 1.950463 2.826628 2.360307 2.336287 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.342533 1.405307 -0.919277 2 6 0 1.693218 2.062968 -0.759719 3 1 0 1.733762 2.641009 0.163346 4 1 0 1.805112 2.763023 -1.589536 5 6 0 2.860193 1.083743 -0.772025 6 1 0 2.648200 0.280341 -1.485095 7 6 0 3.239373 -0.852654 0.634429 8 1 0 3.410747 -1.286405 -0.355763 9 6 0 1.993229 -1.494369 1.219451 10 1 0 1.811312 -1.228256 2.256674 11 6 0 0.814306 -1.700458 0.394866 12 6 0 -0.545970 -1.999129 0.922955 13 1 0 -0.605188 -1.769230 1.987250 14 6 0 -1.620418 -1.200480 0.186199 15 1 0 -2.598526 -1.411036 0.605125 16 6 0 -1.302608 0.277414 0.327225 17 1 0 -1.500140 0.521042 1.374227 18 6 0 -1.995415 1.280720 -0.588722 19 1 0 -2.874394 1.720148 -0.129300 20 1 0 -2.294185 0.814718 -1.526550 21 6 0 -0.897806 2.290524 -0.883480 22 1 0 -1.042647 2.835908 -1.809210 23 8 0 0.102964 0.443752 0.118182 24 1 0 0.979055 -1.787652 -0.670901 25 1 0 0.312393 0.885643 -1.885111 26 8 0 2.977627 0.523871 0.538115 27 6 0 4.445560 -1.109668 1.515756 28 1 0 4.605029 -2.179539 1.651551 29 1 0 5.333592 -0.683962 1.052006 30 1 0 4.304900 -0.647782 2.493321 31 6 0 4.169387 1.750515 -1.153490 32 1 0 4.988921 1.033840 -1.103309 33 1 0 4.117276 2.143007 -2.169068 34 1 0 4.385846 2.573847 -0.471583 35 8 0 1.993430 -2.939758 0.999752 36 17 0 -0.821406 3.539000 0.420606 37 1 0 -0.743063 -3.062499 0.789144 38 35 0 -1.724666 -1.808400 -1.680023 39 1 0 1.635645 -3.399316 1.769453 40 8 0 -4.358150 -0.059714 1.465215 41 6 0 -4.027820 0.763596 2.570656 42 1 0 -3.274325 0.232531 3.152435 43 1 0 -3.609457 1.724537 2.251703 44 1 0 -4.894468 0.951080 3.209694 45 1 0 -5.041716 0.372603 0.950951 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2749227 0.1911078 0.1490152 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2471.3195644255 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2471.2759123361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.44D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000460 -0.000308 -0.000527 Ang= 0.09 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25474188. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2907. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2385 1727. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2907. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1183 105. Error on total polarization charges = 0.01651 SCF Done: E(RwB97XD) = -3883.72253318 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000004150 0.000004327 -0.000004975 2 6 0.000015180 0.000012066 -0.000015318 3 1 0.000002792 -0.000006825 0.000010425 4 1 0.000000213 -0.000004260 -0.000004602 5 6 0.000024759 -0.000016994 -0.000032130 6 1 -0.000007917 -0.000035064 0.000034886 7 6 -0.000010629 -0.000002066 0.000010225 8 1 -0.000006884 0.000002538 0.000008117 9 6 0.000005010 -0.000012113 0.000012530 10 1 0.000018591 -0.000004433 -0.000040461 11 6 0.000003037 0.000014421 -0.000013968 12 6 0.000019300 0.000007146 0.000020437 13 1 0.000011885 0.000008111 -0.000022496 14 6 -0.000010822 -0.000025368 0.000009427 15 1 0.000026144 0.000002416 -0.000017514 16 6 -0.000004913 0.000004857 0.000023082 17 1 -0.000011912 -0.000000612 -0.000016513 18 6 0.000005742 0.000014316 -0.000005337 19 1 -0.000026089 0.000001890 0.000000910 20 1 -0.000006554 0.000019539 -0.000016114 21 6 0.000000306 0.000005768 -0.000006125 22 1 0.000000191 0.000004861 -0.000006022 23 8 -0.000037349 0.000016395 0.000019431 24 1 -0.000013835 -0.000010110 0.000052742 25 1 -0.000000111 0.000011231 -0.000002975 26 8 0.000016832 -0.000001428 -0.000017956 27 6 -0.000071383 -0.000036882 -0.000029462 28 1 0.000018732 0.000132363 0.000001004 29 1 0.000090273 -0.000046838 -0.000064713 30 1 -0.000019072 -0.000041033 0.000068000 31 6 -0.000023590 -0.000011781 0.000038455 32 1 -0.000021763 -0.000022144 0.000014830 33 1 -0.000011110 0.000008500 0.000024734 34 1 -0.000001538 0.000050212 -0.000048262 35 8 -0.000010476 -0.000008877 0.000039830 36 17 -0.000008867 -0.000002397 -0.000011315 37 1 0.000002149 -0.000020860 0.000012652 38 35 0.000001306 0.000010282 0.000043735 39 1 0.000008688 -0.000009672 -0.000009339 40 8 0.001107537 0.000890704 0.000755548 41 6 -0.000387192 0.000212074 -0.000305835 42 1 0.000748101 0.000479872 0.000422112 43 1 0.000339619 -0.000749874 -0.000216504 44 1 -0.000546914 -0.000082580 0.000188530 45 1 -0.001231620 -0.000761679 -0.000903708 ------------------------------------------------------------------- Cartesian Forces: Max 0.001231620 RMS 0.000242026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 2 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 ITU= 0 0 Eigenvalues --- -0.03261 0.00001 0.00005 0.00026 0.00067 Eigenvalues --- 0.00084 0.00105 0.00122 0.00150 0.00191 Eigenvalues --- 0.00204 0.00221 0.00229 0.00247 0.00383 Eigenvalues --- 0.00507 0.00613 0.00673 0.00793 0.00898 Eigenvalues --- 0.01078 0.01193 0.01406 0.01623 0.01830 Eigenvalues --- 0.02029 0.02310 0.02350 0.02512 0.02842 Eigenvalues --- 0.03200 0.03290 0.03571 0.04016 0.04158 Eigenvalues --- 0.04386 0.04545 0.04907 0.04948 0.04996 Eigenvalues --- 0.05190 0.05253 0.05397 0.05594 0.05872 Eigenvalues --- 0.05994 0.06150 0.06268 0.06426 0.06488 Eigenvalues --- 0.06757 0.07216 0.07470 0.07804 0.08814 Eigenvalues --- 0.08989 0.09490 0.09544 0.09757 0.10352 Eigenvalues --- 0.10511 0.10760 0.10855 0.11345 0.11553 Eigenvalues --- 0.12577 0.12953 0.13603 0.13638 0.13873 Eigenvalues --- 0.13996 0.14729 0.15736 0.16810 0.17420 Eigenvalues --- 0.17575 0.18386 0.18849 0.19284 0.19406 Eigenvalues --- 0.21104 0.22457 0.24358 0.25684 0.25887 Eigenvalues --- 0.27266 0.30588 0.31901 0.34782 0.36228 Eigenvalues --- 0.36899 0.40009 0.43897 0.45194 0.48185 Eigenvalues --- 0.51294 0.52767 0.56140 0.58340 0.60025 Eigenvalues --- 0.64018 0.67012 0.67793 0.69323 0.72375 Eigenvalues --- 0.74630 0.75193 0.76043 0.76638 0.78414 Eigenvalues --- 0.80187 0.81394 0.82581 0.83373 0.84335 Eigenvalues --- 0.84838 0.85932 0.86302 0.86917 0.87234 Eigenvalues --- 0.88000 0.89483 0.91522 0.93515 0.93843 Eigenvalues --- 0.94885 1.09600 1.10413 1.15205 Eigenvectors required to have negative eigenvalues: Y11 X35 Z35 X11 Y9 1 0.62733 -0.43433 -0.21433 0.21200 -0.19192 X37 Y23 Y24 Y12 X39 1 -0.18441 -0.18301 0.18004 0.14033 -0.13441 RFO step: Lambda0=1.814521391D-09 Lambda=-5.27504747D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.534 TrRot= -0.002504 0.003404 0.003507 -1.312375 -0.001302 1.312560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.65255 0.00000 0.00000 0.00507 0.00150 -0.65105 Y1 2.66189 0.00000 0.00000 0.00212 0.00760 2.66950 Z1 1.73485 0.00000 0.00000 0.00973 0.00967 1.74452 X2 -3.20555 0.00002 0.00000 0.00001 -0.00369 -3.20924 Y2 3.90193 0.00001 0.00000 -0.00599 -0.00136 3.90057 Z2 1.42687 -0.00002 0.00000 0.01963 0.01716 1.44403 X3 -3.28062 0.00000 0.00000 -0.00650 -0.00983 -3.29044 Y3 4.99012 -0.00001 0.00000 0.00487 0.00729 4.99741 Z3 -0.32013 0.00001 0.00000 0.02666 0.02278 -0.29735 X4 -3.42024 0.00000 0.00000 -0.00477 -0.00924 -3.42947 Y4 5.22834 0.00000 0.00000 -0.01722 -0.01066 5.21769 Z4 2.99160 0.00000 0.00000 0.02848 0.02429 3.01588 X5 -5.40936 0.00002 0.00000 0.00914 0.00578 -5.40358 Y5 2.04975 -0.00002 0.00000 -0.01721 -0.01297 2.03678 Z5 1.45140 -0.00003 0.00000 0.00801 0.00716 1.45856 X6 -5.00941 -0.00001 0.00000 0.02052 0.01700 -4.99241 Y6 0.53502 -0.00004 0.00000 -0.02952 -0.02352 0.51150 Z6 2.80302 0.00003 0.00000 -0.00875 -0.00754 2.79548 X7 -6.11928 -0.00001 0.00000 0.00390 0.00210 -6.11717 Y7 -1.61630 0.00000 0.00000 0.01022 0.01096 -1.60535 Z7 -1.19882 0.00001 0.00000 -0.02648 -0.02298 -1.22180 X8 -6.44507 -0.00001 0.00000 -0.02298 -0.02525 -6.47032 Y8 -2.43185 0.00000 0.00000 -0.00143 0.00158 -2.43027 Z8 0.67384 0.00001 0.00000 -0.03586 -0.03144 0.64240 X9 -3.76190 0.00001 0.00000 0.01278 0.01157 -3.75033 Y9 -2.82966 -0.00001 0.00000 0.00701 0.00682 -2.82284 Z9 -2.29823 0.00001 0.00000 -0.00548 0.00034 -2.29789 X10 -3.41581 0.00002 0.00000 0.03060 0.02995 -3.38586 Y10 -2.33110 0.00000 0.00000 0.00586 0.00327 -2.32783 Z10 -4.25900 -0.00004 0.00000 -0.00280 0.00251 -4.25648 X11 -1.53592 0.00000 0.00000 -0.00073 -0.00240 -1.53832 Y11 -3.21367 0.00001 0.00000 0.00295 0.00516 -3.20851 Z11 -0.73599 -0.00001 0.00000 0.01301 0.02005 -0.71594 X12 1.03647 0.00002 0.00000 0.00486 0.00362 1.04009 Y12 -3.77834 0.00001 0.00000 -0.00919 -0.00773 -3.78607 Z12 -1.72904 0.00002 0.00000 0.03359 0.04221 -1.68683 X13 1.15082 0.00001 0.00000 0.01863 0.01799 1.16881 Y13 -3.34852 0.00001 0.00000 -0.02711 -0.02816 -3.37668 Z13 -3.74113 -0.00002 0.00000 0.03034 0.03849 -3.70264 X14 3.06374 -0.00001 0.00000 -0.00096 -0.00294 3.06079 Y14 -2.26422 -0.00003 0.00000 -0.00026 0.00333 -2.26089 Z14 -0.33750 0.00001 0.00000 0.03226 0.03964 -0.29786 X15 4.91351 0.00003 0.00000 0.00207 0.00042 4.91393 Y15 -2.66248 0.00000 0.00000 -0.00674 -0.00379 -2.66627 Z15 -1.12565 -0.00002 0.00000 0.04249 0.05099 -1.07466 X16 2.46129 0.00000 0.00000 0.00093 -0.00147 2.45982 Y16 0.52748 0.00000 0.00000 -0.00197 0.00113 0.52861 Z16 -0.61138 0.00002 0.00000 0.01039 0.01405 -0.59733 X17 2.83696 -0.00001 0.00000 0.00017 -0.00166 2.83530 Y17 0.98353 0.00000 0.00000 -0.01724 -0.01656 0.96697 Z17 -2.59048 -0.00002 0.00000 0.00680 0.01004 -2.58044 X18 3.76658 0.00001 0.00000 0.00380 0.00047 3.76706 Y18 2.42855 0.00001 0.00000 0.00988 0.01538 2.44393 Z18 1.11688 -0.00001 0.00000 -0.00405 -0.00236 1.11451 X19 5.42815 -0.00003 0.00000 -0.00317 -0.00636 5.42179 Y19 3.25825 0.00000 0.00000 0.01064 0.01534 3.27359 Z19 0.24906 0.00000 0.00000 -0.01689 -0.01570 0.23336 X20 4.32942 -0.00001 0.00000 0.01601 0.01226 4.34167 Y20 1.55254 0.00002 0.00000 0.01953 0.02738 1.57992 Z20 2.89196 -0.00002 0.00000 -0.00312 -0.00015 2.89181 X21 1.69010 0.00000 0.00000 0.00132 -0.00254 1.68756 Y21 4.33644 0.00001 0.00000 0.00691 0.01272 4.34916 Z21 1.66653 -0.00001 0.00000 -0.00142 -0.00281 1.66372 X22 1.96055 0.00000 0.00000 0.00514 0.00051 1.96106 Y22 5.37138 0.00000 0.00000 0.01137 0.01943 5.39081 Z22 3.41387 -0.00001 0.00000 -0.00462 -0.00724 3.40662 X23 -0.19565 -0.00004 0.00000 0.00138 -0.00121 -0.19686 Y23 0.84060 0.00002 0.00000 0.00263 0.00573 0.84633 Z23 -0.22077 0.00002 0.00000 0.00869 0.01107 -0.20970 X24 -1.84991 -0.00001 0.00000 -0.01596 -0.01827 -1.86819 Y24 -3.37397 -0.00001 0.00000 0.00695 0.01163 -3.36234 Z24 1.27796 0.00005 0.00000 0.01113 0.01825 1.29621 X25 -0.59734 0.00000 0.00000 0.01511 0.01111 -0.58624 Y25 1.68420 0.00001 0.00000 0.00308 0.01087 1.69507 Z25 3.56238 0.00000 0.00000 0.01000 0.01119 3.57357 X26 -5.62699 0.00002 0.00000 0.00770 0.00535 -5.62164 Y26 0.98577 0.00000 0.00000 0.00795 0.00902 0.99479 Z26 -1.02222 -0.00002 0.00000 -0.00304 -0.00265 -1.02488 X27 -8.39593 -0.00007 0.00000 0.02358 0.02243 -8.37350 Y27 -2.10773 -0.00004 0.00000 0.02990 0.02807 -2.07965 Z27 -2.86630 -0.00003 0.00000 -0.05968 -0.05634 -2.92264 X28 -8.69531 0.00002 0.00000 0.02077 0.02009 -8.67522 Y28 -4.13033 0.00013 0.00000 0.03289 0.03067 -4.09966 Z28 -3.11860 0.00000 0.00000 -0.07972 -0.07394 -3.19254 X29 -10.07593 0.00009 0.00000 0.01465 0.01307 -10.06286 Y29 -1.30256 -0.00005 0.00000 0.02807 0.02701 -1.27555 Z29 -1.99416 -0.00006 0.00000 -0.07539 -0.07363 -2.06779 X30 -8.12825 -0.00002 0.00000 0.05042 0.04972 -8.07853 Y30 -1.23901 -0.00004 0.00000 0.04363 0.03955 -1.19946 Z30 -4.71530 0.00007 0.00000 -0.04957 -0.04724 -4.76254 X31 -7.88539 -0.00002 0.00000 0.00450 0.00066 -7.88473 Y31 3.30946 -0.00001 0.00000 -0.03794 -0.03323 3.27622 Z31 2.16587 0.00004 0.00000 0.02908 0.02584 2.19172 X32 -9.43286 -0.00002 0.00000 0.01130 0.00775 -9.42511 Y32 1.95368 -0.00002 0.00000 -0.04515 -0.04086 1.91282 Z32 2.07207 0.00001 0.00000 0.01797 0.01594 2.08801 X33 -7.79017 -0.00001 0.00000 0.00571 0.00110 -7.78907 Y33 4.05573 0.00001 0.00000 -0.05947 -0.05232 4.00341 Z33 4.08343 0.00002 0.00000 0.03758 0.03346 4.11689 X34 -8.29389 0.00000 0.00000 -0.00703 -0.01073 -8.30462 Y34 4.86198 0.00005 0.00000 -0.02514 -0.02212 4.83986 Z34 0.87305 -0.00005 0.00000 0.04773 0.04239 0.91544 X35 -3.76067 -0.00001 0.00000 0.00323 0.00237 -3.75830 Y35 -5.56007 -0.00001 0.00000 0.00693 0.00728 -5.55279 Z35 -1.87666 0.00004 0.00000 -0.00465 0.00460 -1.87207 X36 1.54726 -0.00001 0.00000 -0.01222 -0.01569 1.53157 Y36 6.68982 0.00000 0.00000 0.00098 0.00364 6.69346 Z36 -0.80355 -0.00001 0.00000 -0.00625 -0.01066 -0.81421 X37 1.41018 0.00000 0.00000 0.00002 -0.00094 1.40924 Y37 -5.78692 -0.00002 0.00000 -0.00765 -0.00576 -5.79269 Z37 -1.47095 0.00001 0.00000 0.05432 0.06559 -1.40536 X38 3.25675 0.00000 0.00000 -0.01917 -0.02213 3.23462 Y38 -3.40460 0.00001 0.00000 0.02544 0.03352 -3.37108 Z38 3.19210 0.00004 0.00000 0.04191 0.05075 3.24285 X39 -3.08184 0.00001 0.00000 0.01535 0.01513 -3.06670 Y39 -6.43137 -0.00001 0.00000 0.00529 0.00394 -6.42743 Z39 -3.32821 -0.00001 0.00000 0.00183 0.01241 -3.31580 X40 8.23892 0.00111 0.00000 -0.03541 -0.03696 8.20197 Y40 -0.11000 0.00089 0.00000 -0.02069 -0.01929 -0.12929 Z40 -2.75235 0.00076 0.00000 -0.04747 -0.04107 -2.79342 X41 7.61635 -0.00039 0.00000 -0.02041 -0.02156 7.59479 Y41 1.44043 0.00021 0.00000 -0.00493 -0.00627 1.43416 Z41 -4.84584 -0.00031 0.00000 -0.03904 -0.03481 -4.88065 X42 6.19478 0.00075 0.00000 -0.05469 -0.05530 6.13949 Y42 0.43315 0.00048 0.00000 0.03432 0.03135 0.46449 Z42 -5.94486 0.00042 0.00000 -0.02168 -0.01671 -5.96158 X43 6.82347 0.00034 0.00000 0.03449 0.03280 6.85627 Y43 3.25712 -0.00075 0.00000 0.00997 0.00926 3.26638 Z43 -4.24846 -0.00022 0.00000 -0.02917 -0.02749 -4.27595 X44 9.25547 -0.00055 0.00000 -0.03031 -0.03110 9.22437 Y44 1.79321 -0.00008 0.00000 -0.04521 -0.04779 1.74542 Z44 -6.05200 0.00019 0.00000 -0.05931 -0.05493 -6.10693 X45 9.52867 -0.00123 0.00000 -0.00347 -0.00548 9.52319 Y45 0.71028 -0.00076 0.00000 -0.05936 -0.05652 0.65376 Z45 -1.78066 -0.00090 0.00000 -0.06705 -0.06119 -1.84185 Item Value Threshold Converged? Maximum Force 0.001232 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.073938 0.001800 NO RMS Displacement 0.025488 0.001200 NO Predicted change in Energy=-2.379958D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344522 1.412637 0.923158 2 6 0 -1.698255 2.064091 0.764149 3 1 0 -1.741227 2.644514 -0.157351 4 1 0 -1.814799 2.761080 1.595936 5 6 0 -2.859452 1.077819 0.771837 6 1 0 -2.641870 0.270674 1.479306 7 6 0 -3.237067 -0.849514 -0.646549 8 1 0 -3.423946 -1.286044 0.339944 9 6 0 -1.984591 -1.493783 -1.215993 10 1 0 -1.791720 -1.231834 -2.252434 11 6 0 -0.814041 -1.697871 -0.378862 12 6 0 0.550390 -2.003501 -0.892631 13 1 0 0.618507 -1.786863 -1.959351 14 6 0 1.619702 -1.196414 -0.157621 15 1 0 2.600339 -1.410930 -0.568688 16 6 0 1.301681 0.279727 -0.316092 17 1 0 1.500376 0.511697 -1.365512 18 6 0 1.993441 1.293271 0.589776 19 1 0 2.869090 1.732308 0.123488 20 1 0 2.297515 0.836059 1.530279 21 6 0 0.893020 2.301474 0.880402 22 1 0 1.037748 2.852692 1.802707 23 8 0 -0.104173 0.447858 -0.110971 24 1 0 -0.988602 -1.779274 0.685927 25 1 0 -0.310224 0.896990 1.891052 26 8 0 -2.974841 0.526419 -0.542342 27 6 0 -4.431066 -1.100504 -1.546596 28 1 0 -4.590730 -2.169446 -1.689418 29 1 0 -5.325036 -0.674992 -1.094226 30 1 0 -4.274974 -0.634726 -2.520229 31 6 0 -4.172418 1.733704 1.159807 32 1 0 -4.987555 1.012219 1.104926 33 1 0 -4.121799 2.118516 2.178565 34 1 0 -4.394615 2.561145 0.484429 35 8 0 -1.988804 -2.938411 -0.990654 36 17 0 0.810474 3.542026 -0.430861 37 1 0 0.745736 -3.065358 -0.743684 38 35 0 1.711689 -1.783900 1.716041 39 1 0 -1.622829 -3.401248 -1.754643 40 8 0 4.340294 -0.068416 -1.478216 41 6 0 4.018990 0.758924 -2.582727 42 1 0 3.248877 0.245799 -3.154730 43 1 0 3.628180 1.728493 -2.262737 44 1 0 4.881326 0.923637 -3.231648 45 1 0 5.039455 0.345955 -0.974666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510718 0.000000 3 H 2.153092 1.089908 0.000000 4 H 2.105384 1.091442 1.758697 0.000000 5 C 2.541628 1.523539 2.137369 2.145649 0.000000 6 H 2.625107 2.149001 3.020748 2.626742 1.095143 7 C 3.993510 3.584286 3.832112 4.481961 2.422607 8 H 4.135924 3.792277 4.304431 4.532779 2.468407 9 C 3.963971 4.081840 4.278487 5.102904 3.366004 10 H 4.378584 4.468964 4.406586 5.545616 3.952311 11 C 3.404550 4.029971 4.445790 4.978311 3.634868 12 C 3.970889 4.934231 5.234137 5.872675 4.887945 13 H 4.412832 5.254968 5.334103 6.264570 5.268965 14 C 3.439972 4.742299 5.103780 5.525624 5.108703 15 H 4.344001 5.685960 5.955252 6.448621 6.148187 16 C 2.351428 3.653833 3.857033 4.418757 4.374422 17 H 3.074630 4.144469 4.064056 4.981996 4.888441 18 C 2.364628 3.775340 4.041263 4.203512 4.861084 19 H 3.327005 4.623977 4.708080 5.016501 5.802146 20 H 2.771533 4.249847 4.736037 4.541050 5.218045 21 C 1.524261 2.604721 2.851993 2.838223 3.948438 22 H 2.181292 3.030876 3.407033 2.861498 4.404661 23 O 1.434570 2.432930 2.739963 3.345261 2.961041 24 H 3.264875 3.909115 4.565902 4.703778 3.416203 25 H 1.097217 2.135103 3.049191 2.413643 2.789966 26 O 3.138734 2.387683 2.481199 3.303278 1.429833 27 C 5.395869 4.777286 4.815640 5.624250 3.548266 28 H 6.138986 5.684121 5.800095 6.542891 4.427169 29 H 5.764855 4.910161 4.973986 5.600476 3.554384 30 H 5.612225 4.970940 4.770376 5.875950 3.971676 31 C 3.848620 2.527288 2.911214 2.608463 1.518086 32 H 4.663810 3.470166 3.846605 3.655952 2.155011 33 H 4.042540 2.806617 3.376433 2.464670 2.157650 34 H 4.232589 2.756023 2.731172 2.816181 2.153970 35 O 5.029708 5.309311 5.650198 6.261384 4.471522 36 Cl 2.775191 3.147390 2.718734 3.407322 4.581174 37 H 4.900966 5.878597 6.255510 6.780674 5.697377 38 Br 3.882592 5.228848 5.919720 5.753902 5.475061 39 H 5.654926 6.018301 6.254327 7.016946 5.289082 40 O 5.468786 6.785269 6.788931 7.439196 7.629740 41 C 5.635496 6.752180 6.528247 7.450030 7.659488 42 H 5.559065 6.567946 6.295972 7.384868 7.309026 43 H 5.102162 6.135600 5.839716 6.751416 7.191758 44 H 6.694104 7.781897 7.501396 8.456941 8.716152 45 H 5.807474 7.167441 7.206180 7.708542 8.122723 6 7 8 9 10 6 H 0.000000 7 C 2.475548 0.000000 8 H 2.081624 1.094829 0.000000 9 C 3.287850 1.519226 2.129751 0.000000 10 H 4.111711 2.194098 3.063907 1.086291 0.000000 11 C 3.266330 2.581167 2.738227 1.453488 2.164098 12 C 4.581318 3.966998 4.222479 2.605859 2.816027 13 H 5.166030 4.179417 4.677500 2.722975 2.490612 14 C 4.795088 4.893629 5.068924 3.768223 4.003411 15 H 5.873910 5.864859 6.093703 4.631139 4.707150 16 C 4.333027 4.688776 5.021312 3.841190 3.950109 17 H 5.030832 4.981282 5.512658 4.023593 3.829416 18 C 4.829397 5.786039 6.005278 5.182008 5.364863 19 H 5.860485 6.674123 6.982807 5.979973 6.012843 20 H 4.971899 6.181532 6.217341 5.595230 5.941964 21 C 4.120471 5.414603 5.639023 5.203796 5.432012 22 H 4.506772 6.162729 6.259036 6.094172 6.413534 23 O 3.000046 3.432935 3.772351 2.920105 3.202350 24 H 2.750459 2.774084 2.508761 2.165825 3.094940 25 H 2.449159 4.249248 4.106926 4.262984 4.888272 26 O 2.064784 1.404568 2.065222 2.348535 2.723168 27 C 3.773252 1.516150 2.146566 2.499841 2.735252 28 H 4.448937 2.159212 2.502018 2.733608 3.005089 29 H 3.836240 2.142542 2.458531 3.441486 3.759767 30 H 4.413962 2.152687 3.054350 2.772159 2.568035 31 C 2.141288 3.287980 3.217337 4.565926 5.109357 32 H 2.488431 3.098051 2.883068 4.548022 5.149855 33 H 2.468537 4.192042 3.931736 5.398091 6.023941 34 H 3.050927 3.775132 3.970383 5.014190 5.352773 35 O 4.101880 2.457654 2.561336 1.462103 2.131510 36 Cl 5.125345 5.976181 6.467976 5.812761 5.734046 37 H 5.248491 4.558742 4.661165 3.185531 3.475172 38 Br 4.819833 5.562832 5.340061 4.726888 5.322353 39 H 4.997988 3.216363 3.479283 2.014805 2.232192 40 O 7.590291 7.662779 8.066706 6.488805 6.289240 41 C 7.817004 7.680249 8.253557 6.556343 6.151143 42 H 7.495052 7.039755 7.686733 5.845856 5.329649 43 H 7.445915 7.509315 8.099004 6.556061 6.175675 44 H 8.900445 8.702592 9.306799 7.552986 7.080569 45 H 8.064142 8.368849 8.718989 7.264991 7.126504 11 12 13 14 15 11 C 0.000000 12 C 1.489645 0.000000 13 H 2.134961 1.090625 0.000000 14 C 2.494697 1.528090 2.144121 0.000000 15 H 3.431671 2.158326 2.450088 1.084731 0.000000 16 C 2.896741 2.471834 2.727237 1.518302 2.146774 17 H 3.348461 2.729892 2.532532 2.095443 2.354005 18 C 4.215109 3.892124 4.227969 2.626178 3.003842 19 H 5.058056 4.512774 4.667752 3.196467 3.229748 20 H 4.443805 4.121412 4.677212 2.727523 3.089713 21 C 4.527092 4.668389 4.985384 3.720320 4.335521 22 H 5.375499 5.575390 5.987847 4.536167 5.122858 23 O 2.275924 2.654920 2.988771 2.382761 3.313454 24 H 1.082069 2.215992 3.095215 2.802597 3.819717 25 H 3.484199 4.111252 4.784476 3.507708 4.455131 26 O 3.105357 4.353211 4.502370 4.921991 5.902258 27 C 3.847507 5.104701 5.112694 6.208884 7.105865 28 H 4.025334 5.205143 5.230237 6.470136 7.317298 29 H 4.680503 6.027123 6.108224 7.026984 7.976802 30 H 4.206398 5.273211 5.058474 6.375313 7.188945 31 C 5.042013 6.362713 6.713903 6.623433 7.664637 32 H 5.192728 6.614653 6.975140 7.080108 8.139335 33 H 5.660963 6.946410 7.405730 7.029322 8.074127 34 H 5.630719 6.869160 7.071678 7.120638 8.112695 35 O 1.814745 2.707614 3.010400 4.092654 4.855048 36 Cl 5.486189 5.570794 5.547089 4.814802 5.268243 37 H 2.106187 1.089902 1.768780 2.144817 2.491447 38 Br 3.282580 2.863915 3.834523 1.965760 2.479676 39 H 2.334183 2.723902 2.769789 4.233885 4.816950 40 O 5.516418 4.295443 4.127499 3.227688 2.378450 41 C 5.852440 4.745377 4.293357 3.932056 3.282863 42 H 5.290614 4.178310 3.532633 3.703627 3.138943 43 H 5.917963 5.027699 4.637662 4.125600 3.712443 44 H 6.888244 5.726792 5.209336 4.958069 4.212417 45 H 6.228613 5.067384 5.006326 3.839423 3.033273 16 17 18 19 20 16 C 0.000000 17 H 1.092965 0.000000 18 C 1.525255 2.162665 0.000000 19 H 2.181741 2.362285 1.084867 0.000000 20 H 2.170318 3.020968 1.089059 1.763242 0.000000 21 C 2.384547 2.935355 1.520482 2.191283 2.131288 22 H 3.343519 3.966345 2.194617 2.725591 2.393332 23 O 1.430652 2.037774 2.367647 3.247318 2.934707 24 H 3.238660 3.956256 4.282798 5.246840 4.283860 25 H 2.801916 3.745921 2.675300 3.732301 2.633281 26 O 4.289602 4.550318 5.153017 6.004084 5.673568 27 C 6.023583 6.149307 7.181123 8.006639 7.647956 28 H 6.527248 6.662958 7.780516 8.611574 8.176027 29 H 6.740205 6.933114 7.763378 8.626797 8.202109 30 H 6.065766 6.000194 7.258260 7.976825 7.859226 31 C 5.853041 6.328596 6.207797 7.117359 6.542404 32 H 6.489247 6.960376 7.005617 7.950384 7.299602 33 H 6.246486 6.837485 6.371926 7.296919 6.578188 34 H 6.188173 6.509488 6.513514 7.319744 6.989587 35 O 4.651745 4.921193 6.021891 6.830524 6.242937 36 Cl 3.301069 3.245371 2.738250 2.796477 3.657816 37 H 3.417821 3.708298 4.725730 5.317726 4.774932 38 Br 2.925103 3.848427 3.288897 4.029829 2.691075 39 H 4.916479 5.021650 6.372772 7.075175 6.641881 40 O 3.271835 2.900753 3.411525 2.823563 3.747275 41 C 3.570859 2.808230 3.801730 3.097313 4.459400 42 H 3.442468 2.515802 4.085907 3.619483 4.816929 43 H 3.361689 2.610202 3.316416 2.504057 4.117533 44 H 4.661432 3.883682 4.804143 3.994995 5.418459 45 H 3.795927 3.564451 3.552898 2.799714 3.746090 21 22 23 24 25 21 C 0.000000 22 H 1.084175 0.000000 23 O 2.326609 3.278624 0.000000 24 H 4.497869 5.177683 2.525346 0.000000 25 H 2.107554 2.376889 2.062104 3.012459 0.000000 26 O 4.487246 5.197276 2.903961 3.281769 3.627522 27 C 6.768283 7.533493 4.814607 4.158779 5.726146 28 H 7.527590 8.312435 5.428717 4.332415 6.367537 29 H 7.170964 7.830824 5.430009 4.815916 6.044118 30 H 6.847899 7.686019 4.936810 4.731772 6.125749 31 C 5.104811 5.367615 4.451842 4.764688 4.018875 32 H 6.024429 6.338653 5.064023 4.894856 4.744333 33 H 5.183350 5.225057 4.916746 5.218971 4.012842 34 H 5.308795 5.597627 4.819583 5.520939 4.629282 35 O 6.265952 7.106319 3.973977 2.270447 5.082536 36 Cl 1.806985 2.348545 3.242343 5.727139 3.693705 37 H 5.609121 6.449240 3.669517 2.589542 4.874124 38 Br 4.249564 4.686117 3.408235 2.890108 3.362430 39 H 6.767127 7.671061 4.452369 2.998238 5.786958 40 O 4.802412 5.495829 4.678588 6.000640 5.823340 41 C 4.913696 5.701201 4.817345 6.496347 6.227026 42 H 5.104718 6.021724 4.533017 6.066943 6.208958 43 H 4.205797 4.949949 4.494506 6.504900 5.784149 44 H 5.891857 6.621108 5.900863 7.557061 7.293487 45 H 4.945529 5.478246 5.216633 6.603911 6.093852 26 27 28 29 30 26 O 0.000000 27 C 2.403329 0.000000 28 H 3.345828 1.090196 0.000000 29 H 2.696550 1.088523 1.768291 0.000000 30 H 2.636407 1.090539 1.773503 1.771366 0.000000 31 C 2.406042 3.927371 4.850530 3.494425 4.377516 32 H 2.645847 3.435673 4.253095 2.792283 4.044991 33 H 3.354641 4.933006 5.793772 4.467955 5.448162 34 H 2.685168 4.187370 5.209853 3.718927 4.388153 35 O 3.630192 3.106705 2.801712 4.032895 3.587915 36 Cl 4.840964 7.090253 7.961022 7.474475 6.904528 37 H 5.175335 5.595051 5.493172 6.533836 5.854196 38 Br 5.692225 6.988938 7.174000 7.657858 7.423390 39 H 4.327145 3.636331 3.214036 4.644886 3.908151 40 O 7.398709 8.832136 9.177260 9.691955 8.696513 41 C 7.289095 8.714040 9.137868 9.569879 8.410470 42 H 6.755590 7.961165 8.333066 8.865976 7.601727 43 H 6.928538 8.571320 9.114445 9.343567 8.252936 44 H 8.313213 9.677664 10.082930 10.549598 9.315173 45 H 8.027977 9.597401 9.978906 10.415340 9.492581 31 32 33 34 35 31 C 0.000000 32 H 1.089954 0.000000 33 H 1.090188 1.768085 0.000000 34 H 1.090948 1.770809 1.772130 0.000000 35 O 5.587603 5.384370 6.337675 6.181336 0.000000 36 Cl 5.534390 6.509662 5.758716 5.375206 7.081341 37 H 7.130393 7.274243 7.687977 7.719392 2.748604 38 Br 6.877910 7.285026 7.033659 7.594948 4.727869 39 H 6.431342 6.243174 7.223765 6.945962 0.965316 40 O 9.092473 9.739053 9.474267 9.330874 6.966496 41 C 9.058473 9.735543 9.528423 9.134780 7.231775 42 H 8.712331 9.304347 9.288594 8.776519 6.500440 43 H 8.518402 9.278205 8.940887 8.520885 7.412739 44 H 10.095116 10.780006 10.571396 10.125895 8.193665 45 H 9.557219 10.262043 9.849539 9.799883 7.757818 36 37 38 39 40 36 Cl 0.000000 37 H 6.615102 0.000000 38 Br 5.812647 2.936910 0.000000 39 H 7.475455 2.597106 5.077447 0.000000 40 O 5.156731 4.737303 4.478362 6.836886 0.000000 41 C 4.761382 5.359235 5.501727 7.058532 1.416923 42 H 4.922437 4.800273 5.496093 6.244575 2.024999 43 H 3.818919 5.796293 5.642740 7.358362 2.086016 44 H 5.592156 6.261401 6.469697 7.949226 2.086003 45 H 5.328684 5.488755 4.780190 7.683483 0.956082 41 42 43 44 45 41 C 0.000000 42 H 1.087915 0.000000 43 H 1.093247 1.771413 0.000000 44 H 1.091720 1.769257 1.776783 0.000000 45 H 1.948782 2.822920 2.358439 2.335099 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.336655 1.402597 -0.925138 2 6 0 1.689636 2.057226 -0.772915 3 1 0 1.733630 2.643145 0.145051 4 1 0 1.803213 2.749488 -1.609049 5 6 0 2.852463 1.072856 -0.777311 6 1 0 2.634702 0.261190 -1.479535 7 6 0 3.236372 -0.845446 0.651589 8 1 0 3.421846 -1.287477 -0.332718 9 6 0 1.986211 -1.488425 1.227542 10 1 0 1.795144 -1.220687 2.262838 11 6 0 0.814196 -1.699392 0.394174 12 6 0 -0.548607 -2.004252 0.912701 13 1 0 -0.614778 -1.781438 1.978271 14 6 0 -1.620857 -1.203292 0.175271 15 1 0 -2.600241 -1.417008 0.589726 16 6 0 -1.304964 0.274284 0.324345 17 1 0 -1.501777 0.512111 1.372808 18 6 0 -2.000379 1.281316 -0.585977 19 1 0 -2.875750 1.721640 -0.120384 20 1 0 -2.305721 0.818059 -1.523106 21 6 0 -0.902278 2.289614 -0.884933 22 1 0 -1.049925 2.835139 -1.810156 23 8 0 0.100158 0.443537 0.115181 24 1 0 0.986589 -1.786785 -0.670493 25 1 0 0.301125 0.881193 -1.889898 26 8 0 2.971618 0.529410 0.539841 27 6 0 4.432733 -1.089138 1.550502 28 1 0 4.594495 -2.156952 1.699276 29 1 0 5.325010 -0.664817 1.093690 30 1 0 4.277969 -0.617885 2.521710 31 6 0 4.163487 1.728620 -1.171995 32 1 0 4.979947 1.008827 -1.114633 33 1 0 4.110020 2.107331 -2.192891 34 1 0 4.385759 2.560400 -0.501991 35 8 0 1.992355 -2.934348 1.010716 36 17 0 -0.818973 3.538015 0.418810 37 1 0 -0.742497 -3.067292 0.770441 38 35 0 -1.715913 -1.801974 -1.694690 39 1 0 1.628808 -3.393277 1.778214 40 8 0 -4.340469 -0.072045 1.495102 41 6 0 -4.018162 0.762329 2.594015 42 1 0 -3.245955 0.253868 3.167358 43 1 0 -3.629669 1.730642 2.267466 44 1 0 -4.879366 0.929435 3.243827 45 1 0 -5.041411 0.338186 0.990639 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2741368 0.1910829 0.1496838 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2471.7219670688 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2471.6783344830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.41D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000259 0.000131 -0.000276 Ang= 0.05 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25404300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 2892. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2890 2889. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 2905. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2890 2889. Error on total polarization charges = 0.01650 SCF Done: E(RwB97XD) = -3883.72253351 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000001634 0.000011365 0.000003352 2 6 -0.000003046 0.000011543 -0.000002122 3 1 -0.000001270 -0.000028226 0.000035200 4 1 0.000006239 -0.000029506 -0.000035930 5 6 -0.000014875 -0.000032965 -0.000012926 6 1 -0.000034677 0.000085213 -0.000040472 7 6 -0.000088593 -0.000028053 0.000031414 8 1 0.000024907 0.000065988 -0.000153371 9 6 -0.000005817 -0.000019745 0.000018809 10 1 -0.000004161 -0.000019486 0.000047422 11 6 -0.000014305 -0.000003522 -0.000029950 12 6 -0.000007016 -0.000038064 -0.000031297 13 1 -0.000007659 -0.000006386 0.000088594 14 6 0.000004115 0.000026970 0.000006935 15 1 -0.000012669 0.000012492 0.000013547 16 6 0.000035572 -0.000006647 -0.000007963 17 1 -0.000007733 -0.000003164 0.000036198 18 6 0.000032568 -0.000017221 -0.000001175 19 1 -0.000042571 -0.000032972 0.000021366 20 1 -0.000018374 0.000031693 -0.000050829 21 6 -0.000008753 0.000003673 -0.000001883 22 1 -0.000004824 0.000001137 -0.000013076 23 8 -0.000012254 -0.000002226 0.000009960 24 1 0.000015123 -0.000027821 -0.000035799 25 1 -0.000007501 0.000025458 -0.000018552 26 8 -0.000046900 -0.000043833 0.000074473 27 6 0.000077540 0.000035862 -0.000033102 28 1 0.000053956 0.000136281 0.000017674 29 1 0.000106820 -0.000022796 -0.000054280 30 1 -0.000032791 -0.000100739 0.000213595 31 6 0.000002122 0.000021635 -0.000009217 32 1 0.000002307 0.000013670 0.000001417 33 1 0.000008996 -0.000028744 -0.000077592 34 1 0.000016537 -0.000062825 0.000038656 35 8 0.000032020 -0.000018193 -0.000040843 36 17 -0.000008111 -0.000013458 0.000002351 37 1 -0.000036170 0.000080201 -0.000015297 38 35 0.000008508 0.000026093 -0.000040006 39 1 -0.000022351 0.000016535 0.000065258 40 8 -0.000392097 -0.000459822 -0.000349229 41 6 0.000189811 -0.000143007 0.000145175 42 1 -0.000301923 -0.000256984 -0.000245907 43 1 -0.000235636 0.000469792 0.000158969 44 1 0.000278129 -0.000001167 -0.000133593 45 1 0.000475176 0.000371973 0.000404048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475176 RMS 0.000119748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 3 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03261 0.00001 0.00012 0.00027 0.00072 Eigenvalues --- 0.00085 0.00105 0.00123 0.00150 0.00190 Eigenvalues --- 0.00204 0.00221 0.00229 0.00247 0.00383 Eigenvalues --- 0.00507 0.00613 0.00673 0.00793 0.00898 Eigenvalues --- 0.01078 0.01193 0.01405 0.01623 0.01829 Eigenvalues --- 0.02029 0.02309 0.02349 0.02512 0.02843 Eigenvalues --- 0.03200 0.03290 0.03571 0.04016 0.04158 Eigenvalues --- 0.04386 0.04545 0.04907 0.04948 0.04996 Eigenvalues --- 0.05190 0.05253 0.05397 0.05595 0.05871 Eigenvalues --- 0.05993 0.06149 0.06268 0.06426 0.06489 Eigenvalues --- 0.06758 0.07216 0.07471 0.07805 0.08814 Eigenvalues --- 0.08989 0.09491 0.09544 0.09756 0.10352 Eigenvalues --- 0.10515 0.10760 0.10856 0.11347 0.11554 Eigenvalues --- 0.12579 0.12955 0.13604 0.13638 0.13873 Eigenvalues --- 0.13996 0.14739 0.15736 0.16810 0.17420 Eigenvalues --- 0.17582 0.18389 0.18854 0.19281 0.19409 Eigenvalues --- 0.21103 0.22461 0.24359 0.25684 0.25886 Eigenvalues --- 0.27265 0.30591 0.31901 0.34782 0.36237 Eigenvalues --- 0.36900 0.40009 0.43896 0.45196 0.48186 Eigenvalues --- 0.51292 0.52767 0.56140 0.58340 0.60024 Eigenvalues --- 0.64022 0.67014 0.67791 0.69323 0.72375 Eigenvalues --- 0.74632 0.75194 0.76043 0.76637 0.78404 Eigenvalues --- 0.80193 0.81391 0.82584 0.83365 0.84334 Eigenvalues --- 0.84841 0.85935 0.86301 0.86915 0.87232 Eigenvalues --- 0.88000 0.89484 0.91523 0.93515 0.93843 Eigenvalues --- 0.94885 1.09600 1.10414 1.15206 Eigenvectors required to have negative eigenvalues: Y11 X35 Z35 X11 Y9 1 0.62735 -0.43429 -0.21456 0.21204 -0.19190 X37 Y23 Y24 Y12 X39 1 -0.18438 -0.18301 0.17999 0.14042 -0.13436 RFO step: Lambda0=3.187597339D-10 Lambda=-1.52634649D-05. Linear search not attempted -- option 19 set. TrRot= 0.000700 -0.000254 0.000789 -1.422969 -0.000133 1.422834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.65105 0.00000 0.00000 0.00246 0.00349 -0.64756 Y1 2.66950 0.00001 0.00000 -0.00060 -0.00054 2.66896 Z1 1.74452 0.00000 0.00000 0.00413 0.00456 1.74907 X2 -3.20924 0.00000 0.00000 0.00244 0.00364 -3.20560 Y2 3.90057 0.00001 0.00000 -0.00057 -0.00020 3.90037 Z2 1.44403 0.00000 0.00000 0.00455 0.00476 1.44879 X3 -3.29044 0.00000 0.00000 0.00309 0.00448 -3.28597 Y3 4.99741 -0.00003 0.00000 0.00190 0.00205 4.99946 Z3 -0.29735 0.00004 0.00000 0.00623 0.00629 -0.29106 X4 -3.42947 0.00001 0.00000 0.00145 0.00279 -3.42668 Y4 5.21769 -0.00003 0.00000 -0.00306 -0.00245 5.21523 Z4 3.01588 -0.00004 0.00000 0.00635 0.00638 3.02226 X5 -5.40358 -0.00001 0.00000 0.00297 0.00392 -5.39966 Y5 2.03678 -0.00003 0.00000 -0.00108 -0.00041 2.03637 Z5 1.45856 -0.00001 0.00000 0.00019 0.00061 1.45917 X6 -4.99241 -0.00003 0.00000 0.00217 0.00288 -4.98953 Y6 0.51150 0.00009 0.00000 -0.00262 -0.00183 0.50967 Z6 2.79548 -0.00004 0.00000 -0.00173 -0.00111 2.79437 X7 -6.11717 -0.00009 0.00000 0.00306 0.00357 -6.11361 Y7 -1.60535 -0.00003 0.00000 0.00430 0.00471 -1.60064 Z7 -1.22180 0.00003 0.00000 -0.00627 -0.00539 -1.22719 X8 -6.47032 0.00002 0.00000 -0.00502 -0.00466 -6.47498 Y8 -2.43027 0.00007 0.00000 0.00270 0.00340 -2.42687 Z8 0.64240 -0.00015 0.00000 -0.00894 -0.00795 0.63445 X9 -3.75033 -0.00001 0.00000 0.00439 0.00475 -3.74558 Y9 -2.82284 -0.00002 0.00000 0.00103 0.00098 -2.82186 Z9 -2.29789 0.00002 0.00000 0.00033 0.00141 -2.29648 X10 -3.38586 0.00000 0.00000 0.00939 0.00986 -3.37600 Y10 -2.32783 -0.00002 0.00000 -0.00026 -0.00062 -2.32845 Z10 -4.25648 0.00005 0.00000 0.00101 0.00204 -4.25444 X11 -1.53832 -0.00001 0.00000 0.00091 0.00119 -1.53712 Y11 -3.20851 0.00000 0.00000 -0.00090 -0.00104 -3.20955 Z11 -0.71594 -0.00003 0.00000 0.00443 0.00561 -0.71034 X12 1.04009 -0.00001 0.00000 0.00164 0.00186 1.04195 Y12 -3.78607 -0.00004 0.00000 -0.00337 -0.00399 -3.79006 Z12 -1.68683 -0.00003 0.00000 0.00807 0.00938 -1.67745 X13 1.16881 -0.00001 0.00000 0.00405 0.00437 1.17318 Y13 -3.37668 -0.00001 0.00000 -0.00561 -0.00651 -3.38319 Z13 -3.70264 0.00009 0.00000 0.00803 0.00928 -3.69335 X14 3.06079 0.00000 0.00000 0.00096 0.00136 3.06216 Y14 -2.26089 0.00003 0.00000 -0.00261 -0.00332 -2.26421 Z14 -0.29786 0.00001 0.00000 0.00820 0.00934 -0.28852 X15 4.91393 -0.00001 0.00000 0.00136 0.00172 4.91565 Y15 -2.66627 0.00001 0.00000 -0.00351 -0.00456 -2.67084 Z15 -1.07466 0.00001 0.00000 0.00961 0.01084 -1.06382 X16 2.45982 0.00004 0.00000 0.00140 0.00218 2.46200 Y16 0.52861 -0.00001 0.00000 -0.00308 -0.00375 0.52486 Z16 -0.59733 -0.00001 0.00000 0.00494 0.00571 -0.59162 X17 2.83530 -0.00001 0.00000 0.00102 0.00190 2.83720 Y17 0.96697 0.00000 0.00000 -0.00606 -0.00703 0.95993 Z17 -2.58044 0.00004 0.00000 0.00430 0.00502 -2.57542 X18 3.76706 0.00003 0.00000 0.00222 0.00323 3.77028 Y18 2.44393 -0.00002 0.00000 -0.00151 -0.00213 2.44180 Z18 1.11451 0.00000 0.00000 0.00231 0.00285 1.11736 X19 5.42179 -0.00004 0.00000 0.00118 0.00232 5.42412 Y19 3.27359 -0.00003 0.00000 -0.00176 -0.00272 3.27087 Z19 0.23336 0.00002 0.00000 0.00045 0.00091 0.23427 X20 4.34167 -0.00002 0.00000 0.00371 0.00457 4.34624 Y20 1.57992 0.00003 0.00000 0.00043 -0.00003 1.57989 Z20 2.89181 -0.00005 0.00000 0.00256 0.00322 2.89503 X21 1.68756 -0.00001 0.00000 0.00257 0.00382 1.69139 Y21 4.34916 0.00000 0.00000 -0.00091 -0.00117 4.34798 Z21 1.66372 0.00000 0.00000 0.00192 0.00217 1.66588 X22 1.96106 0.00000 0.00000 0.00349 0.00485 1.96591 Y22 5.39081 0.00000 0.00000 0.00035 0.00028 5.39109 Z22 3.40662 -0.00001 0.00000 0.00099 0.00111 3.40773 X23 -0.19686 -0.00001 0.00000 0.00163 0.00245 -0.19441 Y23 0.84633 0.00000 0.00000 -0.00197 -0.00222 0.84410 Z23 -0.20970 0.00001 0.00000 0.00515 0.00582 -0.20389 X24 -1.86819 0.00002 0.00000 -0.00218 -0.00196 -1.87015 Y24 -3.36234 -0.00003 0.00000 -0.00124 -0.00107 -3.36341 Z24 1.29621 -0.00004 0.00000 0.00379 0.00499 1.30120 X25 -0.58624 -0.00001 0.00000 0.00301 0.00387 -0.58237 Y25 1.69507 0.00003 0.00000 0.00068 0.00098 1.69604 Z25 3.57357 -0.00002 0.00000 0.00469 0.00524 3.57881 X26 -5.62164 -0.00005 0.00000 0.00553 0.00639 -5.61525 Y26 0.99479 -0.00004 0.00000 0.00320 0.00357 0.99836 Z26 -1.02488 0.00007 0.00000 -0.00150 -0.00095 -1.02583 X27 -8.37350 0.00008 0.00000 0.00932 0.00980 -8.36370 Y27 -2.07965 0.00004 0.00000 0.01065 0.01114 -2.06851 Z27 -2.92264 -0.00003 0.00000 -0.01537 -0.01447 -2.93711 X28 -8.67522 0.00005 0.00000 0.00729 0.00750 -8.66772 Y28 -4.09966 0.00014 0.00000 0.01194 0.01243 -4.08723 Z28 -3.19254 0.00002 0.00000 -0.01979 -0.01864 -3.21117 X29 -10.06286 0.00011 0.00000 0.00752 0.00809 -10.05477 Y29 -1.27555 -0.00002 0.00000 0.01243 0.01326 -1.26229 Z29 -2.06779 -0.00005 0.00000 -0.02128 -0.02053 -2.08831 X30 -8.07853 -0.00003 0.00000 0.01813 0.01876 -8.05977 Y30 -1.19946 -0.00010 0.00000 0.01274 0.01295 -1.18651 Z30 -4.76254 0.00021 0.00000 -0.01239 -0.01160 -4.77414 X31 -7.88473 0.00000 0.00000 0.00185 0.00295 -7.88178 Y31 3.27622 0.00002 0.00000 -0.00379 -0.00269 3.27353 Z31 2.19172 -0.00001 0.00000 0.00017 0.00037 2.19209 X32 -9.42511 0.00000 0.00000 0.00287 0.00378 -9.42133 Y32 1.91282 0.00001 0.00000 -0.00475 -0.00345 1.90937 Z32 2.08801 0.00000 0.00000 -0.00240 -0.00205 2.08596 X33 -7.78907 0.00001 0.00000 0.00030 0.00146 -7.78761 Y33 4.00341 -0.00003 0.00000 -0.00635 -0.00501 3.99841 Z33 4.11689 -0.00008 0.00000 0.00098 0.00109 4.11798 X34 -8.30462 0.00002 0.00000 0.00154 0.00288 -8.30174 Y34 4.83986 -0.00006 0.00000 -0.00270 -0.00171 4.83815 Z34 0.91544 0.00004 0.00000 0.00200 0.00199 0.91743 X35 -3.75830 0.00003 0.00000 0.00023 0.00022 -3.75808 Y35 -5.55279 -0.00002 0.00000 0.00118 0.00119 -5.55160 Z35 -1.87207 -0.00004 0.00000 0.00115 0.00260 -1.86947 X36 1.53157 -0.00001 0.00000 0.00185 0.00347 1.53504 Y36 6.69346 -0.00001 0.00000 -0.00292 -0.00349 6.68997 Z36 -0.81421 0.00000 0.00000 0.00028 0.00022 -0.81399 X37 1.40924 -0.00004 0.00000 -0.00012 -0.00018 1.40906 Y37 -5.79269 0.00008 0.00000 -0.00306 -0.00369 -5.79638 Z37 -1.40536 -0.00002 0.00000 0.01070 0.01228 -1.39307 X38 3.23462 0.00001 0.00000 -0.00183 -0.00165 3.23298 Y38 -3.37108 0.00003 0.00000 0.00093 0.00067 -3.37041 Z38 3.24285 -0.00004 0.00000 0.00904 0.01033 3.25318 X39 -3.06670 -0.00002 0.00000 0.00189 0.00179 -3.06491 Y39 -6.42743 0.00002 0.00000 -0.00035 -0.00062 -6.42805 Z39 -3.31580 0.00007 0.00000 0.00302 0.00460 -3.31119 X40 8.20197 -0.00039 0.00000 0.00273 0.00347 8.20544 Y40 -0.12929 -0.00046 0.00000 0.00176 0.00003 -0.12926 Z40 -2.79342 -0.00035 0.00000 -0.01447 -0.01350 -2.80693 X41 7.59479 0.00019 0.00000 -0.02351 -0.02252 7.57227 Y41 1.43416 -0.00014 0.00000 -0.00647 -0.00839 1.42577 Z41 -4.88065 0.00015 0.00000 -0.01376 -0.01301 -4.89366 X42 6.13949 -0.00030 0.00000 0.01028 0.01116 6.15065 Y42 0.46449 -0.00026 0.00000 -0.04417 -0.04605 0.41845 Z42 -5.96158 -0.00025 0.00000 -0.02979 -0.02893 -5.99051 X43 6.85627 -0.00024 0.00000 -0.08027 -0.07905 6.77722 Y43 3.26638 0.00047 0.00000 -0.02641 -0.02814 3.23823 Z43 -4.27595 0.00016 0.00000 -0.01287 -0.01237 -4.28833 X44 9.22437 0.00028 0.00000 -0.01961 -0.01854 9.20582 Y44 1.74542 0.00000 0.00000 0.04268 0.04038 1.78580 Z44 -6.10693 -0.00013 0.00000 0.00130 0.00204 -6.10489 X45 9.52319 0.00048 0.00000 -0.03306 -0.03223 9.49096 Y45 0.65376 0.00037 0.00000 0.04263 0.04086 0.69462 Z45 -1.84185 0.00040 0.00000 0.00655 0.00743 -1.83442 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.079049 0.001800 NO RMS Displacement 0.012213 0.001200 NO Predicted change in Energy=-7.759352D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342677 1.412351 0.925569 2 6 0 -1.696330 2.063987 0.766669 3 1 0 -1.738859 2.645599 -0.154020 4 1 0 -1.813321 2.759783 1.599313 5 6 0 -2.857378 1.077603 0.772159 6 1 0 -2.640343 0.269705 1.478718 7 6 0 -3.235181 -0.847024 -0.649402 8 1 0 -3.426410 -1.284245 0.335735 9 6 0 -1.982076 -1.493266 -1.215245 10 1 0 -1.786503 -1.232162 -2.251354 11 6 0 -0.813409 -1.698422 -0.375894 12 6 0 0.551375 -2.005612 -0.887670 13 1 0 0.620818 -1.790310 -1.954438 14 6 0 1.620424 -1.198170 -0.152676 15 1 0 2.601248 -1.413345 -0.562950 16 6 0 1.302837 0.277744 -0.313072 17 1 0 1.501382 0.507975 -1.362855 18 6 0 1.995148 1.292144 0.591284 19 1 0 2.870318 1.730871 0.123971 20 1 0 2.299932 0.836041 1.531985 21 6 0 0.895044 2.300853 0.881548 22 1 0 1.040315 2.852840 1.803295 23 8 0 -0.102875 0.446680 -0.107891 24 1 0 -0.989641 -1.779840 0.688566 25 1 0 -0.308178 0.897508 1.893826 26 8 0 -2.971460 0.528307 -0.542846 27 6 0 -4.425882 -1.094608 -1.554252 28 1 0 -4.586759 -2.162868 -1.699279 29 1 0 -5.320755 -0.667975 -1.105089 30 1 0 -4.265044 -0.627875 -2.526367 31 6 0 -4.170857 1.732279 1.160005 32 1 0 -4.985553 1.010393 1.103843 33 1 0 -4.121026 2.115867 2.179140 34 1 0 -4.393092 2.560239 0.485483 35 8 0 -1.988689 -2.937781 -0.989280 36 17 0 0.812308 3.540178 -0.430745 37 1 0 0.745642 -3.067311 -0.737183 38 35 0 1.710817 -1.783545 1.721509 39 1 0 -1.621881 -3.401578 -1.752208 40 8 0 4.342130 -0.068400 -1.485362 41 6 0 4.007073 0.754483 -2.589614 42 1 0 3.254781 0.221433 -3.170040 43 1 0 3.586349 1.713599 -2.269285 44 1 0 4.871513 0.945003 -3.230571 45 1 0 5.022398 0.367575 -0.970732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510714 0.000000 3 H 2.153077 1.089839 0.000000 4 H 2.105302 1.091381 1.758624 0.000000 5 C 2.541518 1.523488 2.137172 2.145686 0.000000 6 H 2.625050 2.148865 3.020493 2.626594 1.095002 7 C 3.993982 3.584313 3.831813 4.481903 2.422346 8 H 4.138713 3.793355 4.304807 4.533524 2.468317 9 C 3.964004 4.082118 4.279668 5.102807 3.365308 10 H 4.378461 4.470033 4.408867 5.546528 3.952647 11 C 3.404748 4.029978 4.447045 4.977635 3.633476 12 C 3.971100 4.934638 5.236141 5.872465 4.886803 13 H 4.413592 5.256349 5.337309 6.265581 5.268501 14 C 3.439651 4.742122 5.104836 5.524985 5.107365 15 H 4.343609 5.685852 5.956407 6.448162 6.146864 16 C 2.351442 3.653971 3.857972 4.419068 4.373201 17 H 3.074953 4.145046 4.065696 4.983204 4.886875 18 C 2.364661 3.775382 4.041055 4.204107 4.860633 19 H 3.326763 4.623668 4.707284 5.017147 5.801156 20 H 2.771869 4.250138 4.735921 4.541383 5.218576 21 C 1.524246 2.604711 2.851087 2.839197 3.948288 22 H 2.181301 3.030859 3.405560 2.862430 4.405305 23 O 1.434596 2.433030 2.741134 3.345237 2.959703 24 H 3.265704 3.909031 4.566814 4.702774 3.414735 25 H 1.097167 2.134976 3.048991 2.412521 2.790877 26 O 3.138197 2.387279 2.480608 3.302970 1.429678 27 C 5.395083 4.776385 4.813511 5.623769 3.548365 28 H 6.138750 5.683466 5.798251 6.542565 4.427123 29 H 5.764772 4.909537 4.971346 5.600482 3.555183 30 H 5.609220 4.968752 4.767103 5.874385 3.971203 31 C 3.848672 2.527454 2.911259 2.608971 1.517976 32 H 4.663652 3.470264 3.846705 3.656352 2.154915 33 H 4.042561 2.806584 3.376236 2.465022 2.157404 34 H 4.232870 2.756421 2.731521 2.817030 2.153790 35 O 5.029876 5.309098 5.651036 6.260495 4.469966 36 Cl 2.775108 3.147412 2.717591 3.409410 4.580158 37 H 4.900669 5.878352 6.257009 6.779566 5.695628 38 Br 3.881251 5.227224 5.919053 5.751200 5.473193 39 H 5.655155 6.018529 6.255897 7.016531 5.287906 40 O 5.472900 6.788352 6.790928 7.443347 7.631687 41 C 5.631129 6.745980 6.521056 7.446161 7.650268 42 H 5.579785 6.588337 6.317389 7.407806 7.323418 43 H 5.072976 6.102990 5.805240 6.724357 7.153775 44 H 6.684286 7.769595 7.486936 8.444418 8.704894 45 H 5.785460 7.144067 7.181296 7.684714 8.101400 6 7 8 9 10 6 H 0.000000 7 C 2.475845 0.000000 8 H 2.083044 1.094635 0.000000 9 C 3.286156 1.519236 2.129631 0.000000 10 H 4.110728 2.193911 3.063501 1.086253 0.000000 11 C 3.263556 2.581601 2.739659 1.453404 2.163715 12 C 4.578638 3.967002 4.223727 2.605413 2.814878 13 H 5.163854 4.178712 4.677718 2.722076 2.488952 14 C 4.792728 4.893561 5.071144 3.767512 4.001595 15 H 5.871571 5.864478 6.095652 4.630199 4.704881 16 C 4.331194 4.687411 5.022602 3.839407 3.947249 17 H 5.028439 4.977958 5.511842 4.020104 3.824617 18 C 4.829151 5.785471 6.008026 5.180769 5.362238 19 H 5.859841 6.672388 6.984594 5.977816 6.008970 20 H 4.972916 6.182931 6.222349 5.595403 5.940545 21 C 4.120817 5.414027 5.641436 5.202855 5.430282 22 H 4.508345 6.163162 6.262654 6.093855 6.412356 23 O 2.997898 3.431945 3.773433 2.919079 3.201179 24 H 2.747689 2.775384 2.511563 2.165998 3.094846 25 H 2.450601 4.251911 4.112307 4.264277 4.889116 26 O 2.064760 1.404435 2.065001 2.348991 2.724403 27 C 3.774706 1.515856 2.146382 2.499208 2.733348 28 H 4.450350 2.158808 2.501933 2.732587 3.002071 29 H 3.839259 2.142272 2.458516 3.440933 3.758080 30 H 4.414296 2.152125 3.053810 2.771261 2.565923 31 C 2.140835 3.286677 3.214504 4.564725 5.109836 32 H 2.487802 3.096396 2.878589 4.546136 5.149788 33 H 2.468061 4.190953 3.929553 5.396554 6.023999 34 H 3.050441 3.773349 3.966983 5.013619 5.354147 35 O 4.099224 2.457748 2.560642 1.462097 2.131396 36 Cl 5.124728 5.973065 6.467556 5.810300 5.730939 37 H 5.245073 4.558984 4.662242 3.185374 3.474514 38 Br 4.817404 5.564278 5.344228 4.727181 5.321552 39 H 4.995445 3.216313 3.478352 2.014876 2.232177 40 O 7.593090 7.662945 8.071239 6.488358 6.285001 41 C 7.808615 7.666777 8.244437 6.543024 6.134061 42 H 7.507714 7.043779 7.693884 5.846887 5.326488 43 H 7.409727 7.464187 8.059280 6.511709 6.127428 44 H 8.891648 8.694381 9.302881 7.548402 7.073054 45 H 8.045308 8.352611 8.707338 7.251563 7.110576 11 12 13 14 15 11 C 0.000000 12 C 1.489603 0.000000 13 H 2.134772 1.090492 0.000000 14 C 2.494719 1.528085 2.143873 0.000000 15 H 3.431639 2.158287 2.449581 1.084731 0.000000 16 C 2.896148 2.471552 2.726917 1.518193 2.146647 17 H 3.346721 2.728815 2.531300 2.095146 2.353939 18 C 4.215082 3.891912 4.227411 2.625940 3.003213 19 H 5.057644 4.512451 4.666770 3.196568 3.229606 20 H 4.444817 4.121549 4.676782 2.727238 3.088573 21 C 4.527049 4.668391 4.985542 3.720075 4.335086 22 H 5.375792 5.575383 5.987935 4.535750 5.122105 23 O 2.275555 2.655152 2.989580 2.382708 3.313466 24 H 1.082017 2.215902 3.095022 2.803297 3.820353 25 H 3.485074 4.111405 4.785032 3.507071 4.454274 26 O 3.105379 4.353162 4.502559 4.921215 5.901313 27 C 3.847477 5.103660 5.110120 6.207492 7.103860 28 H 4.025572 5.204216 5.227118 6.469293 7.315769 29 H 4.680781 6.026479 6.106006 7.026248 7.975439 30 H 4.205282 5.270805 5.054701 6.371686 7.184563 31 C 5.039956 6.361154 6.713310 6.621903 7.663220 32 H 5.189806 6.612108 6.973407 7.077819 8.137092 33 H 5.658385 6.944295 7.404712 7.027408 8.072383 34 H 5.629591 6.868792 7.072466 7.120061 8.112298 35 O 1.814810 2.707617 3.009609 4.092903 4.855223 36 Cl 5.485335 5.570695 5.547288 4.814801 5.268318 37 H 2.105950 1.089766 1.768622 2.144896 2.491833 38 Br 3.282996 2.863814 3.834153 1.965555 2.479651 39 H 2.334226 2.723819 2.768895 4.233918 4.816869 40 O 5.519735 4.298819 4.127126 3.234210 2.385454 41 C 5.844172 4.738837 4.283239 3.930344 3.283776 42 H 5.295590 4.180592 3.530235 3.713607 3.145874 43 H 5.880876 4.995244 4.601183 4.101621 3.695915 44 H 6.888774 5.732268 5.213334 4.963486 4.222808 45 H 6.219230 5.062505 4.999805 3.833301 3.033138 16 17 18 19 20 16 C 0.000000 17 H 1.092919 0.000000 18 C 1.525176 2.162726 0.000000 19 H 2.181647 2.362226 1.084798 0.000000 20 H 2.170283 3.020829 1.088963 1.763112 0.000000 21 C 2.384613 2.935882 1.520518 2.191007 2.131303 22 H 3.343507 3.966797 2.194640 2.725409 2.393266 23 O 1.430616 2.037727 2.367563 3.246965 2.935009 24 H 3.239195 3.955708 4.284334 5.248156 4.286663 25 H 2.801763 3.745960 2.675381 3.732254 2.633809 26 O 4.287796 4.547433 5.151397 6.001431 5.673377 27 C 6.020141 6.143074 7.178408 8.002143 7.647800 28 H 6.524224 6.656730 7.778515 8.607755 8.176860 29 H 6.737480 6.927543 7.761584 8.623151 8.203115 30 H 6.059713 5.991293 7.252326 7.968775 7.855711 31 C 5.852089 6.327562 6.207799 7.116988 6.543143 32 H 6.487547 6.958258 7.005161 7.949462 7.300137 33 H 6.245647 6.836850 6.372393 7.297317 6.579170 34 H 6.187979 6.509452 6.513745 7.319541 6.990322 35 O 4.650914 4.918678 6.021745 6.829758 6.244260 36 Cl 3.301203 3.246214 2.738121 2.795837 3.657552 37 H 3.417561 3.707462 4.725562 5.317742 4.775049 38 Br 2.924872 3.848146 3.289091 4.030842 2.691692 39 H 4.915536 5.019061 6.372275 7.074032 6.642587 40 O 3.275880 2.901218 3.416412 2.827288 3.754060 41 C 3.566906 2.800748 3.801977 3.099852 4.461900 42 H 3.460567 2.534252 4.108607 3.643723 4.837201 43 H 3.332099 2.573370 3.300364 2.498134 4.107874 44 H 4.657519 3.877774 4.795889 3.984384 5.413578 45 H 3.778323 3.545564 3.529726 2.772796 3.727583 21 22 23 24 25 21 C 0.000000 22 H 1.084163 0.000000 23 O 2.326540 3.278585 0.000000 24 H 4.499037 5.179292 2.525489 0.000000 25 H 2.107564 2.376963 2.062103 3.014173 0.000000 26 O 4.485607 5.196361 2.902521 3.282001 3.628602 27 C 6.765687 7.532248 4.812060 4.160232 5.728285 28 H 7.525665 8.311998 5.426553 4.334486 6.370444 29 H 7.169157 7.830583 5.427995 4.817882 6.047326 30 H 6.842356 7.681678 4.932276 4.731922 6.125495 31 C 5.105307 5.368965 4.450708 4.762076 4.019406 32 H 6.024626 6.339947 5.062274 4.891336 4.744961 33 H 5.184489 5.227220 4.915510 5.215737 4.012931 34 H 5.309288 5.598585 4.819252 5.519150 4.629755 35 O 6.265716 7.106660 3.973376 2.270262 5.083882 36 Cl 1.806899 2.348479 3.242147 5.727344 3.693620 37 H 5.608903 6.448956 3.669349 2.588735 4.873657 38 Br 4.248920 4.685331 3.407358 2.891273 3.360666 39 H 6.766779 7.671156 4.451994 2.997856 5.788050 40 O 4.806041 5.500081 4.681966 6.006894 5.829002 41 C 4.911715 5.701087 4.810962 6.491256 6.224394 42 H 5.129104 6.046670 4.549873 6.075282 6.228523 43 H 4.185181 4.936200 4.459493 6.472456 5.758893 44 H 5.878789 6.607399 5.894403 7.558937 7.286350 45 H 4.919711 5.452408 5.197997 6.596156 6.074666 26 27 28 29 30 26 O 0.000000 27 C 2.402528 0.000000 28 H 3.344989 1.089997 0.000000 29 H 2.695625 1.088376 1.768196 0.000000 30 H 2.635236 1.090282 1.773071 1.770922 0.000000 31 C 2.405785 3.927280 4.849810 3.494873 4.378189 32 H 2.645857 3.436529 4.252777 2.794397 4.047404 33 H 3.354259 4.933386 5.793670 4.469371 5.448913 34 H 2.684631 4.185630 5.207536 3.716428 4.387676 35 O 3.630277 3.107473 2.802598 4.033373 3.588885 36 Cl 4.837441 7.083935 7.955114 7.468450 6.895201 37 H 5.175238 5.594981 5.493464 6.534014 5.853119 38 Br 5.691721 6.990302 7.176708 7.660101 7.422327 39 H 4.327577 3.636443 3.213675 4.644676 3.908844 40 O 7.398176 8.828130 9.173746 9.688934 8.687932 41 C 7.276011 8.695161 9.119078 9.551731 8.387063 42 H 6.764791 7.958349 8.326931 8.865376 7.594960 43 H 6.884067 8.520161 9.063752 9.293210 8.197132 44 H 8.301188 9.664967 10.072865 10.535734 9.297662 45 H 8.006915 9.578542 9.963424 10.395731 9.469293 31 32 33 34 35 31 C 0.000000 32 H 1.089956 0.000000 33 H 1.090072 1.767977 0.000000 34 H 1.090819 1.770707 1.771993 0.000000 35 O 5.584868 5.380561 6.334437 6.179345 0.000000 36 Cl 5.534520 6.509221 5.760030 5.375495 7.079654 37 H 7.127927 7.270739 7.684707 7.718213 2.748981 38 Br 6.875347 7.282099 7.030308 7.593018 4.729374 39 H 6.429211 6.239937 7.221040 6.944792 0.965255 40 O 9.094579 9.740301 9.477585 9.332636 6.968409 41 C 9.049544 9.724938 9.521574 9.125774 7.221014 42 H 8.727660 9.316203 9.306188 8.793340 6.498487 43 H 8.481428 9.238506 8.908083 8.483928 7.372571 44 H 10.082728 10.768155 10.559434 10.111921 8.195228 45 H 9.535114 10.240906 9.827534 9.776492 7.751198 36 37 38 39 40 36 Cl 0.000000 37 H 6.614926 0.000000 38 Br 5.812189 2.936798 0.000000 39 H 7.473923 2.597533 5.078545 0.000000 40 O 5.156908 4.742147 4.488825 6.837449 0.000000 41 C 4.756819 5.354861 5.504558 7.046929 1.417312 42 H 4.948078 4.799000 5.507360 6.238453 2.025949 43 H 3.796304 5.768367 5.627973 7.318338 2.088364 44 H 5.572351 6.272037 6.477504 7.952514 2.086381 45 H 5.299231 5.490321 4.779335 7.678780 0.957957 41 42 43 44 45 41 C 0.000000 42 H 1.089485 0.000000 43 H 1.095227 1.774220 0.000000 44 H 1.092877 1.772297 1.779454 0.000000 45 H 1.949708 2.825381 2.358020 2.337319 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.335816 1.401318 -0.928107 2 6 0 1.689246 2.055359 -0.777395 3 1 0 1.733692 2.643365 0.139133 4 1 0 1.803286 2.745493 -1.615143 5 6 0 2.851256 1.070095 -0.779222 6 1 0 2.633111 0.257119 -1.479587 7 6 0 3.234827 -0.844285 0.654577 8 1 0 3.423821 -1.288122 -0.328030 9 6 0 1.983905 -1.487824 1.228277 10 1 0 1.790883 -1.219751 2.263085 11 6 0 0.813172 -1.699920 0.393544 12 6 0 -0.549913 -2.004896 0.911138 13 1 0 -0.616678 -1.782290 1.976578 14 6 0 -1.621755 -1.203601 0.173489 15 1 0 -2.601248 -1.416892 0.587905 16 6 0 -1.305203 0.273696 0.322815 17 1 0 -1.501130 0.510988 1.371518 18 6 0 -2.000973 1.281142 -0.586646 19 1 0 -2.875309 1.722235 -0.120000 20 1 0 -2.307852 0.818247 -1.523340 21 6 0 -0.902664 2.288893 -0.886865 22 1 0 -1.050983 2.834350 -1.812007 23 8 0 0.099779 0.442583 0.112652 24 1 0 0.986598 -1.788525 -0.670803 25 1 0 0.299205 0.879757 -1.892685 26 8 0 2.969450 0.530017 0.539234 27 6 0 4.428223 -1.084444 1.557878 28 1 0 4.590556 -2.151518 1.709848 29 1 0 5.321450 -0.660053 1.103345 30 1 0 4.269557 -0.611157 2.527176 31 6 0 4.163026 1.723356 -1.175153 32 1 0 4.978590 1.002671 -1.116216 33 1 0 4.110051 2.099837 -2.196775 34 1 0 4.386266 2.556177 -0.506976 35 8 0 1.991344 -2.933859 1.012286 36 17 0 -0.817605 3.537343 0.416600 37 1 0 -0.743531 -3.067799 0.768523 38 35 0 -1.716645 -1.802010 -1.696352 39 1 0 1.627067 -3.392728 1.779397 40 8 0 -4.340961 -0.067301 1.505726 41 6 0 -4.003730 0.763525 2.603349 42 1 0 -3.249338 0.235237 3.185398 43 1 0 -3.584832 1.720814 2.275255 44 1 0 -4.866618 0.957628 3.245320 45 1 0 -5.023055 0.364440 0.989945 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2739116 0.1911290 0.1498564 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2471.9042722618 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2471.8606065394 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.40D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000315 -0.000213 0.000212 Ang= 0.05 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25369392. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2881. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 2219 1152. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2881. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 364 227. Error on total polarization charges = 0.01651 SCF Done: E(RwB97XD) = -3883.72253636 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000002881 0.000003064 -0.000003464 2 6 -0.000006329 0.000002103 -0.000005754 3 1 -0.000001520 -0.000002978 -0.000001108 4 1 -0.000000106 -0.000003470 -0.000010383 5 6 0.000000171 -0.000000078 -0.000006965 6 1 0.000005151 -0.000003008 -0.000000183 7 6 -0.000021928 -0.000018254 0.000007919 8 1 0.000004763 0.000015568 -0.000037748 9 6 -0.000008419 -0.000005903 0.000004255 10 1 -0.000004669 -0.000008747 0.000017472 11 6 -0.000011353 -0.000004763 -0.000001655 12 6 -0.000003912 0.000001705 0.000000800 13 1 0.000000066 -0.000000679 -0.000000843 14 6 0.000001583 -0.000001526 0.000005752 15 1 0.000005530 0.000000763 -0.000004717 16 6 -0.000011625 0.000000644 0.000004407 17 1 -0.000005916 -0.000004914 0.000008018 18 6 -0.000006602 0.000003044 -0.000008073 19 1 0.000005966 0.000009258 0.000008556 20 1 0.000000641 0.000001842 -0.000004073 21 6 -0.000003208 0.000003954 -0.000005518 22 1 -0.000001044 -0.000000960 -0.000004428 23 8 0.000005656 0.000002018 -0.000001757 24 1 -0.000000695 0.000004789 -0.000003950 25 1 0.000000376 0.000000638 -0.000002427 26 8 -0.000008272 -0.000016632 0.000007210 27 6 0.000027055 0.000008859 -0.000000718 28 1 0.000009437 0.000007802 0.000007041 29 1 0.000022565 -0.000007235 -0.000002840 30 1 -0.000004688 -0.000028441 0.000057700 31 6 -0.000007856 -0.000001751 -0.000005115 32 1 0.000002700 0.000006737 -0.000001141 33 1 0.000000029 0.000002894 -0.000005901 34 1 -0.000002310 0.000003441 -0.000006999 35 8 0.000012140 -0.000001505 -0.000002939 36 17 -0.000006858 0.000001176 -0.000012708 37 1 0.000002452 -0.000001288 -0.000000907 38 35 0.000009385 0.000015316 0.000005451 39 1 -0.000002217 -0.000001806 0.000008130 40 8 0.000780507 0.000714253 0.000582907 41 6 -0.000226913 0.000183219 -0.000244887 42 1 0.000443614 0.000327353 0.000242696 43 1 0.000267342 -0.000583998 -0.000184654 44 1 -0.000432945 -0.000049753 0.000209450 45 1 -0.000830624 -0.000572754 -0.000605910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000830624 RMS 0.000173081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 4 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03261 0.00001 0.00010 0.00027 0.00077 Eigenvalues --- 0.00087 0.00111 0.00127 0.00151 0.00191 Eigenvalues --- 0.00204 0.00221 0.00229 0.00247 0.00383 Eigenvalues --- 0.00507 0.00613 0.00683 0.00793 0.00898 Eigenvalues --- 0.01078 0.01193 0.01405 0.01623 0.01829 Eigenvalues --- 0.02029 0.02308 0.02349 0.02512 0.02843 Eigenvalues --- 0.03200 0.03290 0.03571 0.04016 0.04158 Eigenvalues --- 0.04386 0.04545 0.04907 0.04948 0.04996 Eigenvalues --- 0.05190 0.05253 0.05397 0.05595 0.05871 Eigenvalues --- 0.05993 0.06149 0.06268 0.06426 0.06489 Eigenvalues --- 0.06758 0.07216 0.07471 0.07805 0.08814 Eigenvalues --- 0.08989 0.09490 0.09545 0.09756 0.10353 Eigenvalues --- 0.10515 0.10760 0.10856 0.11347 0.11554 Eigenvalues --- 0.12579 0.12957 0.13604 0.13638 0.13873 Eigenvalues --- 0.13996 0.14739 0.15736 0.16810 0.17420 Eigenvalues --- 0.17583 0.18389 0.18855 0.19283 0.19409 Eigenvalues --- 0.21103 0.22462 0.24358 0.25684 0.25886 Eigenvalues --- 0.27265 0.30591 0.31901 0.34782 0.36238 Eigenvalues --- 0.36900 0.40009 0.43896 0.45196 0.48186 Eigenvalues --- 0.51291 0.52767 0.56140 0.58340 0.60024 Eigenvalues --- 0.64024 0.67019 0.67791 0.69322 0.72375 Eigenvalues --- 0.74632 0.75194 0.76043 0.76637 0.78399 Eigenvalues --- 0.80195 0.81392 0.82587 0.83362 0.84333 Eigenvalues --- 0.84840 0.85935 0.86300 0.86914 0.87232 Eigenvalues --- 0.87999 0.89484 0.91523 0.93515 0.93843 Eigenvalues --- 0.94885 1.09600 1.10411 1.15205 Eigenvectors required to have negative eigenvalues: Y11 X35 Z35 X11 Y9 1 0.62736 -0.43428 -0.21460 0.21204 -0.19190 X37 Y23 Y24 Y12 X39 1 -0.18438 -0.18301 0.17997 0.14045 -0.13437 RFO step: Lambda0=5.847531452D-10 Lambda=-1.12277994D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.792 TrRot= 0.001152 -0.004302 0.001472 -1.306019 0.000195 1.305573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.64756 0.00000 0.00000 0.00408 0.00651 -0.64106 Y1 2.66896 0.00000 0.00000 -0.00593 -0.01027 2.65868 Z1 1.74907 0.00000 0.00000 0.00427 0.00627 1.75535 X2 -3.20560 -0.00001 0.00000 0.01073 0.01370 -3.19190 Y2 3.90037 0.00000 0.00000 0.00307 -0.00008 3.90029 Z2 1.44879 -0.00001 0.00000 -0.01452 -0.01215 1.43665 X3 -3.28597 0.00000 0.00000 0.02472 0.02809 -3.25788 Y3 4.99946 0.00000 0.00000 -0.00500 -0.00779 4.99167 Z3 -0.29106 0.00000 0.00000 -0.02008 -0.01750 -0.30855 X4 -3.42668 0.00000 0.00000 0.00863 0.01227 -3.41441 Y4 5.21523 0.00000 0.00000 0.01163 0.00829 5.22352 Z4 3.02226 -0.00001 0.00000 -0.02213 -0.01950 3.00276 X5 -5.39966 0.00000 0.00000 0.00181 0.00395 -5.39571 Y5 2.03637 0.00000 0.00000 0.01371 0.01154 2.04792 Z5 1.45917 -0.00001 0.00000 -0.01677 -0.01464 1.44453 X6 -4.98953 0.00001 0.00000 -0.01419 -0.01266 -5.00218 Y6 0.50967 0.00000 0.00000 0.02051 0.01791 0.52758 Z6 2.79437 0.00000 0.00000 -0.00462 -0.00279 2.79158 X7 -6.11361 -0.00002 0.00000 0.00727 0.00765 -6.10596 Y7 -1.60064 -0.00002 0.00000 -0.00085 -0.00220 -1.60284 Z7 -1.22719 0.00001 0.00000 0.00047 0.00195 -1.22524 X8 -6.47498 0.00000 0.00000 0.00522 0.00533 -6.46965 Y8 -2.42687 0.00002 0.00000 0.00806 0.00652 -2.42035 Z8 0.63445 -0.00004 0.00000 0.00383 0.00517 0.63962 X9 -3.74558 -0.00001 0.00000 0.00637 0.00614 -3.73944 Y9 -2.82186 -0.00001 0.00000 -0.00778 -0.00998 -2.83184 Z9 -2.29648 0.00000 0.00000 0.00668 0.00781 -2.28867 X10 -3.37600 0.00000 0.00000 0.01124 0.01113 -3.36487 Y10 -2.32845 -0.00001 0.00000 -0.01000 -0.01200 -2.34045 Z10 -4.25444 0.00002 0.00000 0.00701 0.00821 -4.24623 X11 -1.53712 -0.00001 0.00000 0.00217 0.00185 -1.53527 Y11 -3.20955 0.00000 0.00000 -0.01166 -0.01514 -3.22470 Z11 -0.71034 0.00000 0.00000 0.01149 0.01244 -0.69790 X12 1.04195 0.00000 0.00000 0.00332 0.00269 1.04464 Y12 -3.79006 0.00000 0.00000 -0.01649 -0.02095 -3.81100 Z12 -1.67745 0.00000 0.00000 0.01715 0.01785 -1.65960 X13 1.17318 0.00000 0.00000 0.00864 0.00808 1.18126 Y13 -3.38319 0.00000 0.00000 -0.01651 -0.02065 -3.40384 Z13 -3.69335 0.00000 0.00000 0.01742 0.01820 -3.67516 X14 3.06216 0.00000 0.00000 0.00305 0.00317 3.06533 Y14 -2.26421 0.00000 0.00000 -0.02035 -0.02597 -2.29018 Z14 -0.28852 0.00001 0.00000 0.02192 0.02280 -0.26572 X15 4.91565 0.00001 0.00000 0.00327 0.00317 4.91882 Y15 -2.67084 0.00000 0.00000 -0.02342 -0.02972 -2.70055 Z15 -1.06382 0.00000 0.00000 0.02412 0.02483 -1.03899 X16 2.46200 -0.00001 0.00000 0.00880 0.01015 2.47216 Y16 0.52486 0.00000 0.00000 -0.01924 -0.02453 0.50033 Z16 -0.59162 0.00000 0.00000 0.02157 0.02301 -0.56861 X17 2.83720 -0.00001 0.00000 0.01619 0.01763 2.85483 Y17 0.95993 0.00000 0.00000 -0.01874 -0.02383 0.93610 Z17 -2.57542 0.00001 0.00000 0.02331 0.02481 -2.55061 X18 3.77028 -0.00001 0.00000 0.00631 0.00860 3.77888 Y18 2.44180 0.00000 0.00000 -0.02228 -0.02848 2.41332 Z18 1.11736 -0.00001 0.00000 0.02616 0.02790 1.14526 X19 5.42412 0.00001 0.00000 0.01448 0.01709 5.44121 Y19 3.27087 0.00001 0.00000 -0.03001 -0.03679 3.23408 Z19 0.23427 0.00001 0.00000 0.03448 0.03629 0.27056 X20 4.34624 0.00000 0.00000 -0.00751 -0.00551 4.34073 Y20 1.57989 0.00000 0.00000 -0.02195 -0.02874 1.55115 Z20 2.89503 0.00000 0.00000 0.03067 0.03221 2.92724 X21 1.69139 0.00000 0.00000 0.01022 0.01339 1.70478 Y21 4.34798 0.00000 0.00000 -0.01399 -0.01937 4.32861 Z21 1.66588 -0.00001 0.00000 0.01133 0.01353 1.67941 X22 1.96591 0.00000 0.00000 0.00505 0.00878 1.97469 Y22 5.39109 0.00000 0.00000 -0.01027 -0.01610 5.37499 Z22 3.40773 0.00000 0.00000 0.00990 0.01228 3.42002 X23 -0.19441 0.00001 0.00000 0.00817 0.00969 -0.18472 Y23 0.84410 0.00000 0.00000 -0.01451 -0.01870 0.82541 Z23 -0.20389 0.00000 0.00000 0.01332 0.01495 -0.18893 X24 -1.87015 0.00000 0.00000 -0.00255 -0.00283 -1.87299 Y24 -3.36341 0.00000 0.00000 -0.00990 -0.01361 -3.37702 Z24 1.30120 0.00000 0.00000 0.01088 0.01182 1.31302 X25 -0.58237 0.00000 0.00000 -0.00968 -0.00758 -0.58996 Y25 1.69604 0.00000 0.00000 0.00034 -0.00437 1.69167 Z25 3.57881 0.00000 0.00000 0.00796 0.00978 3.58859 X26 -5.61525 -0.00001 0.00000 0.01170 0.01324 -5.60201 Y26 0.99836 -0.00002 0.00000 -0.00095 -0.00256 0.99580 Z26 -1.02583 0.00001 0.00000 -0.01113 -0.00919 -1.03502 X27 -8.36370 0.00003 0.00000 0.00762 0.00769 -8.35601 Y27 -2.06851 0.00001 0.00000 -0.00500 -0.00502 -2.07353 Z27 -2.93711 0.00000 0.00000 0.00150 0.00301 -2.93410 X28 -8.66772 0.00001 0.00000 0.00481 0.00397 -8.66374 Y28 -4.08723 0.00001 0.00000 -0.00559 -0.00542 -4.09265 Z28 -3.21117 0.00001 0.00000 0.01036 0.01151 -3.19966 X29 -10.05477 0.00002 0.00000 0.00839 0.00887 -10.04590 Y29 -1.26229 -0.00001 0.00000 0.00147 0.00204 -1.26025 Z29 -2.08831 0.00000 0.00000 -0.00310 -0.00135 -2.08966 X30 -8.05977 0.00000 0.00000 0.01001 0.01038 -8.04938 Y30 -1.18651 -0.00003 0.00000 -0.01366 -0.01347 -1.19998 Z30 -4.77414 0.00006 0.00000 -0.00201 -0.00035 -4.77450 X31 -7.88178 -0.00001 0.00000 0.00376 0.00649 -7.87528 Y31 3.27353 0.00000 0.00000 0.03115 0.02995 3.30348 Z31 2.19209 -0.00001 0.00000 -0.04100 -0.03850 2.15359 X32 -9.42133 0.00000 0.00000 -0.00264 -0.00052 -9.42185 Y32 1.90937 0.00001 0.00000 0.03856 0.03807 1.94744 Z32 2.08596 0.00000 0.00000 -0.04127 -0.03895 2.04701 X33 -7.78761 0.00000 0.00000 -0.00439 -0.00123 -7.78884 Y33 3.99841 0.00000 0.00000 0.04427 0.04267 4.04108 Z33 4.11798 -0.00001 0.00000 -0.04580 -0.04317 4.07481 X34 -8.30174 0.00000 0.00000 0.01993 0.02330 -8.27844 Y34 4.83815 0.00000 0.00000 0.02405 0.02328 4.86143 Z34 0.91743 -0.00001 0.00000 -0.05449 -0.05168 0.86575 X35 -3.75808 0.00001 0.00000 0.00013 -0.00129 -3.75937 Y35 -5.55160 0.00000 0.00000 -0.00754 -0.00981 -5.56141 Z35 -1.86947 0.00000 0.00000 0.00877 0.00939 -1.86008 X36 1.53504 -0.00001 0.00000 0.03066 0.03474 1.56978 Y36 6.68997 0.00000 0.00000 -0.01994 -0.02479 6.66517 Z36 -0.81399 -0.00001 0.00000 0.00438 0.00703 -0.80696 X37 1.40906 0.00000 0.00000 -0.00092 -0.00243 1.40663 Y37 -5.79638 0.00000 0.00000 -0.01721 -0.02188 -5.81826 Z37 -1.39307 0.00000 0.00000 0.01781 0.01812 -1.37495 X38 3.23298 0.00001 0.00000 -0.00637 -0.00657 3.22641 Y38 -3.37041 0.00002 0.00000 -0.02227 -0.02862 -3.39904 Z38 3.25318 0.00001 0.00000 0.02181 0.02248 3.27566 X39 -3.06491 0.00000 0.00000 0.00131 -0.00057 -3.06548 Y39 -6.42805 0.00000 0.00000 -0.00990 -0.01222 -6.44027 Z39 -3.31119 0.00001 0.00000 0.01071 0.01113 -3.30006 X40 8.20544 0.00078 0.00000 -0.04528 -0.04432 8.16112 Y40 -0.12926 0.00071 0.00000 0.02370 0.01630 -0.11296 Z40 -2.80693 0.00058 0.00000 -0.06205 -0.06101 -2.86794 X41 7.57227 -0.00023 0.00000 -0.04958 -0.04801 7.52426 Y41 1.42577 0.00018 0.00000 0.07554 0.06881 1.49457 Z41 -4.89366 -0.00024 0.00000 -0.02057 -0.01920 -4.91286 X42 6.15065 0.00044 0.00000 -0.04917 -0.04809 6.10255 Y42 0.41845 0.00033 0.00000 0.10297 0.09708 0.51553 Z42 -5.99051 0.00024 0.00000 -0.04186 -0.04060 -6.03111 X43 6.77722 0.00027 0.00000 -0.04945 -0.04705 6.73017 Y43 3.23823 -0.00058 0.00000 0.05744 0.05094 3.28917 Z43 -4.28833 -0.00018 0.00000 0.02800 0.02975 -4.25858 X44 9.20582 -0.00043 0.00000 -0.05346 -0.05177 9.15405 Y44 1.78580 -0.00005 0.00000 0.10882 0.10159 1.88738 Z44 -6.10489 0.00021 0.00000 -0.01613 -0.01477 -6.11966 X45 9.49096 -0.00083 0.00000 -0.02868 -0.02732 9.46364 Y45 0.69462 -0.00057 0.00000 -0.01377 -0.02194 0.67268 Z45 -1.83442 -0.00061 0.00000 -0.06028 -0.05916 -1.89358 Item Value Threshold Converged? Maximum Force 0.000831 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.101587 0.001800 NO RMS Displacement 0.025648 0.001200 NO Predicted change in Energy=-5.608882D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339234 1.406914 0.928889 2 6 0 -1.689082 2.063946 0.760240 3 1 0 -1.723997 2.641478 -0.163279 4 1 0 -1.806828 2.764169 1.588991 5 6 0 -2.855289 1.083710 0.764412 6 1 0 -2.647041 0.279184 1.477240 7 6 0 -3.231133 -0.848186 -0.648368 8 1 0 -3.423589 -1.280792 0.338472 9 6 0 -1.978827 -1.498548 -1.211113 10 1 0 -1.780613 -1.238514 -2.247010 11 6 0 -0.812430 -1.706436 -0.369312 12 6 0 0.552800 -2.016696 -0.878223 13 1 0 0.625096 -1.801237 -1.944809 14 6 0 1.622104 -1.211914 -0.140611 15 1 0 2.602926 -1.429070 -0.549811 16 6 0 1.308209 0.264761 -0.300894 17 1 0 1.510709 0.495363 -1.349726 18 6 0 1.999699 1.277075 0.606047 19 1 0 2.879363 1.711403 0.143173 20 1 0 2.297016 0.820833 1.549030 21 6 0 0.902132 2.290603 0.888707 22 1 0 1.044960 2.844321 1.809795 23 8 0 -0.097749 0.436787 -0.099979 24 1 0 -0.991141 -1.787043 0.694819 25 1 0 -0.312192 0.895193 1.899001 26 8 0 -2.964454 0.526955 -0.547709 27 6 0 -4.421810 -1.097266 -1.552658 28 1 0 -4.584656 -2.165738 -1.693189 29 1 0 -5.316061 -0.666896 -1.105802 30 1 0 -4.259551 -0.635004 -2.526555 31 6 0 -4.167420 1.748129 1.139632 32 1 0 -4.985827 1.030539 1.083231 33 1 0 -4.121677 2.138449 2.156295 34 1 0 -4.380763 2.572558 0.458133 35 8 0 -1.989374 -2.942973 -0.984310 36 17 0 0.830694 3.527058 -0.427024 37 1 0 0.744358 -3.078889 -0.727595 38 35 0 1.707342 -1.798692 1.733403 39 1 0 -1.622184 -3.408043 -1.746319 40 8 0 4.318676 -0.059776 -1.517650 41 6 0 3.981664 0.790894 -2.599773 42 1 0 3.229333 0.272808 -3.191524 43 1 0 3.561454 1.740555 -2.253545 44 1 0 4.844116 0.998760 -3.238384 45 1 0 5.007941 0.355966 -1.002039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510703 0.000000 3 H 2.152800 1.089794 0.000000 4 H 2.105163 1.091332 1.758512 0.000000 5 C 2.542055 1.523456 2.137071 2.145494 0.000000 6 H 2.626487 2.148756 3.020554 2.625566 1.094876 7 C 3.992029 3.583659 3.832039 4.481465 2.422691 8 H 4.133474 3.791263 4.304018 4.532044 2.468858 9 C 3.963532 4.081856 4.278166 5.103031 3.367334 10 H 4.377465 4.467458 4.404484 5.544102 3.951749 11 C 3.406199 4.032392 4.447220 4.980973 3.639164 12 C 3.972717 4.935812 5.233883 5.874663 4.891404 13 H 4.413650 5.254746 5.331960 6.264578 5.270282 14 C 3.442228 4.744127 5.103482 5.527959 5.112338 15 H 4.345765 5.686716 5.953238 6.450091 6.150883 16 C 2.351797 3.653331 3.855126 4.418390 4.374960 17 H 3.073322 4.141386 4.059162 4.978916 4.886479 18 C 2.364676 3.774923 4.039724 4.203246 4.861417 19 H 3.327075 4.623391 4.706365 5.015884 5.802255 20 H 2.770899 4.249294 4.734480 4.540891 5.218331 21 C 1.524306 2.604278 2.850674 2.837803 3.948449 22 H 2.181313 3.030765 3.406067 2.861447 4.405056 23 O 1.434584 2.433098 2.740320 3.345188 2.961369 24 H 3.268200 3.914271 4.570034 4.709397 3.423611 25 H 1.097135 2.135085 3.048886 2.413113 2.791088 26 O 3.137905 2.387393 2.481477 3.303137 1.429530 27 C 5.394110 4.776040 4.815265 5.623057 3.546753 28 H 6.136999 5.682772 5.799424 6.541638 4.425995 29 H 5.762765 4.908624 4.973591 5.599003 3.552144 30 H 5.610562 4.969372 4.769637 5.874346 3.969432 31 C 3.849136 2.527022 2.909633 2.608957 1.517870 32 H 4.664366 3.469983 3.845575 3.656132 2.154917 33 H 4.043333 2.805715 3.373771 2.464119 2.157209 34 H 4.232528 2.755921 2.729342 2.817924 2.153497 35 O 5.030389 5.310638 5.650718 6.263120 4.474597 36 Cl 2.775291 3.146357 2.716663 3.406294 4.579949 37 H 4.903115 5.880819 6.255703 6.783542 5.701822 38 Br 3.887368 5.234761 5.923395 5.761072 5.483137 39 H 5.655662 6.019134 6.254045 7.018161 5.291518 40 O 5.461946 6.766989 6.756108 7.426149 7.614535 41 C 5.612584 6.713249 6.474236 7.412571 7.625445 42 H 5.567645 6.558614 6.270275 7.377203 7.302713 43 H 5.045252 6.062640 5.754725 6.680667 7.121383 44 H 6.663323 7.733453 7.436054 8.405670 8.678158 45 H 5.781458 7.132527 7.158637 7.678149 8.091993 6 7 8 9 10 6 H 0.000000 7 C 2.475952 0.000000 8 H 2.081669 1.094551 0.000000 9 C 3.291517 1.519185 2.129782 0.000000 10 H 4.113896 2.193631 3.063638 1.086273 0.000000 11 C 3.273872 2.581586 2.738665 1.453385 2.163811 12 C 4.588927 3.966913 4.222982 2.605461 2.814953 13 H 5.171600 4.178464 4.677188 2.722194 2.489059 14 C 4.802750 4.893262 5.068854 3.767603 4.002012 15 H 5.881260 5.863735 6.093433 4.629752 4.704488 16 C 4.336585 4.686685 5.018709 3.839578 3.948167 17 H 5.032431 4.978161 5.509269 4.021412 3.826780 18 C 4.831868 5.783761 6.002194 5.180233 5.362730 19 H 5.862774 6.672045 6.979869 5.978284 6.010853 20 H 4.974157 6.178561 6.213502 5.592919 5.939519 21 C 4.121748 5.412806 5.636442 5.202579 5.429964 22 H 4.507925 6.161342 6.256939 6.093412 6.411791 23 O 3.001891 3.430740 3.768757 2.918663 3.201313 24 H 2.761065 2.775458 2.509996 2.165947 3.094916 25 H 2.451300 4.248374 4.104992 4.263857 4.888596 26 O 2.064597 1.404372 2.064962 2.348239 2.721394 27 C 3.771565 1.515748 2.146275 2.499170 2.734593 28 H 4.447878 2.158615 2.501770 2.732744 3.004850 29 H 3.832864 2.142204 2.458504 3.440910 3.758789 30 H 4.412063 2.151900 3.053563 2.770884 2.566613 31 C 2.140872 3.288530 3.220171 4.566930 5.107468 32 H 2.487911 3.099515 2.887473 4.549983 5.149029 33 H 2.468306 4.192755 3.934846 5.399906 6.022753 34 H 3.050236 3.774584 3.972255 5.012941 5.348163 35 O 4.107804 2.458242 2.563118 1.462161 2.131471 36 Cl 5.125383 5.974126 6.465318 5.810758 5.730790 37 H 5.257331 4.559258 4.662771 3.185436 3.474345 38 Br 4.831546 5.564605 5.342332 4.727378 5.321965 39 H 5.003729 3.216687 3.480892 2.014897 2.232184 40 O 7.589827 7.640475 8.054734 6.467037 6.254816 41 C 7.798949 7.649771 8.231825 6.534322 6.119377 42 H 7.505276 7.032914 7.689988 5.846764 5.317495 43 H 7.389165 7.444286 8.039771 6.501781 6.116582 44 H 8.881010 8.679230 9.292212 7.543137 7.062241 45 H 8.046830 8.334111 8.692908 7.231726 7.083558 11 12 13 14 15 11 C 0.000000 12 C 1.489666 0.000000 13 H 2.134868 1.090530 0.000000 14 C 2.494756 1.528122 2.143936 0.000000 15 H 3.431351 2.157817 2.448743 1.084719 0.000000 16 C 2.896103 2.471639 2.727169 1.518153 2.146466 17 H 3.347552 2.729532 2.532352 2.095033 2.352922 18 C 4.214348 3.891721 4.227576 2.625859 3.003849 19 H 5.057034 4.511636 4.666908 3.194842 3.227881 20 H 4.442497 4.121336 4.677337 2.728085 3.092051 21 C 4.527544 4.668714 4.984849 3.720951 4.335667 22 H 5.376596 5.576481 5.987866 4.537644 5.124146 23 O 2.275239 2.654893 2.989089 2.382804 3.313219 24 H 1.082039 2.216068 3.095167 2.803170 3.820284 25 H 3.487686 4.115857 4.787914 3.513035 4.460582 26 O 3.106616 4.353214 4.500803 4.921981 5.900996 27 C 3.846950 5.103623 5.110833 6.207730 7.103712 28 H 4.024090 5.203830 5.228546 6.468705 7.315144 29 H 4.680358 6.026382 6.106390 7.026148 7.974985 30 H 4.205271 5.271128 5.055521 6.373336 7.185516 31 C 5.046472 6.366013 6.714162 6.627175 7.667229 32 H 5.197899 6.618862 6.976420 7.084570 8.142830 33 H 5.666828 6.951565 7.407566 7.035035 8.079015 34 H 5.632713 6.869290 7.068439 7.121455 8.111775 35 O 1.814510 2.707747 3.010245 4.092819 4.854886 36 Cl 5.485676 5.569022 5.544066 4.813129 5.264892 37 H 2.106082 1.089788 1.768680 2.144897 2.491543 38 Br 3.283165 2.863754 3.834125 1.965580 2.480275 39 H 2.333949 2.723966 2.769745 4.233991 4.816588 40 O 5.509848 4.291879 4.105812 3.239624 2.399057 41 C 5.847645 4.754303 4.291232 3.953004 3.321370 42 H 5.312074 4.213907 3.554998 3.754418 3.204282 43 H 5.879025 5.006040 4.611053 4.116144 3.723977 44 H 6.895373 5.751411 5.226227 4.986446 4.259779 45 H 6.207299 5.049073 4.975106 3.829387 3.029020 16 17 18 19 20 16 C 0.000000 17 H 1.092809 0.000000 18 C 1.524952 2.162229 0.000000 19 H 2.181397 2.362354 1.084759 0.000000 20 H 2.170063 3.021092 1.088931 1.763143 0.000000 21 C 2.384132 2.933230 1.520457 2.191058 2.131186 22 H 3.343417 3.964480 2.194720 2.725098 2.393772 23 O 1.430622 2.037753 2.367244 3.247609 2.932852 24 H 3.238573 3.955856 4.282735 5.246354 4.282834 25 H 2.804048 3.746607 2.676266 3.732981 2.633624 26 O 4.287810 4.546572 5.151373 6.002535 5.671485 27 C 6.021225 6.145928 7.178668 8.004473 7.644750 28 H 6.524698 6.659798 7.777736 8.609067 8.172454 29 H 6.737716 6.929295 7.760785 8.624454 8.198806 30 H 6.063257 5.996545 7.255855 7.974782 7.856107 31 C 5.853034 6.325146 6.208056 7.116981 6.543426 32 H 6.489770 6.957778 7.006144 7.950377 7.300737 33 H 6.247571 6.834888 6.373105 7.297231 6.580616 34 H 6.185988 6.503272 6.512330 7.317801 6.989373 35 O 4.650879 4.919987 6.020859 6.829278 6.241570 36 Cl 3.299471 3.241138 2.737925 2.796206 3.657669 37 H 3.417601 3.708048 4.725346 5.316331 4.775102 38 Br 2.924982 3.847992 3.288883 4.027808 2.691398 39 H 4.915887 5.020845 6.371968 7.074095 6.640997 40 O 3.263239 2.867238 3.416857 2.822593 3.777182 41 C 3.564971 2.784883 3.800242 3.096152 4.477889 42 H 3.470810 2.528916 4.116078 3.648595 4.862345 43 H 3.326848 2.563775 3.291072 2.492058 4.111479 44 H 4.655130 3.864199 4.790388 3.975305 5.425745 45 H 3.766688 3.517236 3.533257 2.771203 3.751422 21 22 23 24 25 21 C 0.000000 22 H 1.084162 0.000000 23 O 2.326778 3.278603 0.000000 24 H 4.499919 5.180580 2.524930 0.000000 25 H 2.107710 2.376745 2.062048 3.017518 0.000000 26 O 4.486004 5.196480 2.902859 3.285182 3.627186 27 C 6.766260 7.531784 4.812598 4.158898 5.724754 28 H 7.525291 8.310485 5.426213 4.331206 6.366089 29 H 7.168737 7.828917 5.427759 4.816834 6.042158 30 H 6.845886 7.684234 4.935342 4.731484 6.124434 31 C 5.104664 5.368395 4.451794 4.773263 4.020812 32 H 6.024422 6.339408 5.064172 4.903789 4.746227 33 H 5.183491 5.226132 4.917156 5.229307 4.015478 34 H 5.307906 5.598153 4.818425 5.527357 4.630651 35 O 6.265726 7.106826 3.972791 2.269828 5.085071 36 Cl 1.806951 2.348489 3.243261 5.728637 3.693683 37 H 5.609703 6.450823 3.669199 2.589224 4.879409 38 Br 4.252554 4.690645 3.408374 2.891471 3.370899 39 H 6.766838 7.671483 4.451635 2.997500 5.789842 40 O 4.794539 5.497534 4.664888 6.006049 5.833558 41 C 4.888981 5.681996 4.797497 6.498375 6.219891 42 H 5.112304 6.033022 4.544669 6.095822 6.232432 43 H 4.153106 4.905279 4.441556 6.470155 5.741376 44 H 5.851579 6.582081 5.881108 7.568422 7.279489 45 H 4.916850 5.459262 5.185395 6.592481 6.083635 26 27 28 29 30 26 O 0.000000 27 C 2.402478 0.000000 28 H 3.344813 1.089909 0.000000 29 H 2.695701 1.088385 1.768192 0.000000 30 H 2.635006 1.090179 1.772946 1.770810 0.000000 31 C 2.405309 3.925481 4.849465 3.491947 4.373640 32 H 2.645659 3.434177 4.252720 2.789660 4.041294 33 H 3.353761 4.931152 5.793004 4.465175 5.444275 34 H 2.683681 4.184802 5.207803 3.716818 4.383093 35 O 3.630675 3.105865 2.800374 4.032633 3.585936 36 Cl 4.839249 7.088034 7.958462 7.472120 6.902273 37 H 5.175881 5.594359 5.492232 6.533714 5.852173 38 Br 5.695418 6.989757 7.173946 7.659650 7.423289 39 H 4.326957 3.635259 3.212847 4.644230 3.905665 40 O 7.370822 8.801916 9.150695 9.662628 8.656486 41 C 7.247702 8.676404 9.107437 9.529155 8.363980 42 H 6.739239 7.943738 8.321655 8.846300 7.572957 43 H 6.853479 8.501586 9.051642 9.269487 8.178381 44 H 8.272611 9.648440 10.064960 10.514348 9.276456 45 H 7.987161 9.556949 9.942566 10.375068 9.444182 31 32 33 34 35 31 C 0.000000 32 H 1.089911 0.000000 33 H 1.089975 1.767961 0.000000 34 H 1.090706 1.770501 1.771816 0.000000 35 O 5.591194 5.389086 6.342788 6.182270 0.000000 36 Cl 5.531739 6.507334 5.755671 5.371578 7.079877 37 H 7.135278 7.280213 7.695175 7.720859 2.749121 38 Br 6.888057 7.295601 7.046799 7.602576 4.728748 39 H 6.433742 6.246715 7.227823 6.945283 0.965285 40 O 9.074331 9.722507 9.464123 9.301244 6.956204 41 C 9.017040 9.697311 9.492114 9.080490 7.225288 42 H 8.697553 9.291746 9.279931 8.747708 6.515208 43 H 8.440923 9.202945 8.867666 8.433518 7.372793 44 H 10.046709 10.738023 10.525535 10.061783 8.204553 45 H 9.524291 10.231266 9.823556 9.756698 7.736003 36 37 38 39 40 36 Cl 0.000000 37 H 6.613345 0.000000 38 Br 5.813740 2.936452 0.000000 39 H 7.473471 2.597433 5.077816 0.000000 40 O 5.120631 4.744996 4.517991 6.823269 0.000000 41 C 4.704896 5.381489 5.536688 7.054259 1.417112 42 H 4.897558 4.845608 5.555401 6.258953 2.024633 43 H 3.739628 5.787192 5.644445 7.323622 2.087132 44 H 5.513945 6.303912 6.510282 7.966129 2.087466 45 H 5.275970 5.481942 4.797828 7.660305 0.955919 41 42 43 44 45 41 C 0.000000 42 H 1.088387 0.000000 43 H 1.094672 1.773244 0.000000 44 H 1.093095 1.771081 1.779155 0.000000 45 H 1.948117 2.822094 2.361288 2.332652 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.329375 1.393925 -0.940628 2 6 0 1.677984 2.057247 -0.787388 3 1 0 1.715065 2.648447 0.127356 4 1 0 1.790212 2.745494 -1.626867 5 6 0 2.847032 1.080407 -0.782025 6 1 0 2.638167 0.264851 -1.482024 7 6 0 3.234440 -0.829336 0.657498 8 1 0 3.424038 -1.275909 -0.323658 9 6 0 1.986409 -1.474911 1.235056 10 1 0 1.791764 -1.200184 2.267832 11 6 0 0.817119 -1.698551 0.401344 12 6 0 -0.545057 -2.005181 0.920536 13 1 0 -0.613526 -1.774209 1.984124 14 6 0 -1.619789 -1.214447 0.175655 15 1 0 -2.598252 -1.428354 0.592151 16 6 0 -1.309558 0.265328 0.312814 17 1 0 -1.508349 0.510805 1.358976 18 6 0 -2.007797 1.262153 -0.606033 19 1 0 -2.886789 1.700741 -0.145906 20 1 0 -2.307714 0.791189 -1.540920 21 6 0 -0.914397 2.274544 -0.908243 22 1 0 -1.062697 2.814192 -1.836787 23 8 0 0.095038 0.438403 0.103448 24 1 0 0.991617 -1.794344 -0.662226 25 1 0 0.299779 0.867864 -1.902963 26 8 0 2.963312 0.543397 0.537692 27 6 0 4.429611 -1.061621 1.560327 28 1 0 4.596175 -2.127431 1.715915 29 1 0 5.320721 -0.635331 1.103401 30 1 0 4.270068 -0.585501 2.527976 31 6 0 4.155630 1.742977 -1.172540 32 1 0 4.976366 1.028650 -1.109017 33 1 0 4.104495 2.118114 -2.194648 34 1 0 4.369401 2.577986 -0.504183 35 8 0 2.000244 -2.922491 1.029541 36 17 0 -0.841087 3.530488 0.388794 37 1 0 -0.734127 -3.070027 0.786402 38 35 0 -1.711137 -1.829069 -1.689124 39 1 0 1.637606 -3.377313 1.799869 40 8 0 -4.313950 -0.049851 1.546922 41 6 0 -3.974914 0.817664 2.614948 42 1 0 -3.218600 0.310531 3.211096 43 1 0 -3.558940 1.763313 2.252979 44 1 0 -4.835295 1.032459 3.254060 45 1 0 -5.006579 0.356254 1.028150 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2728209 0.1915189 0.1500241 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2471.8302111628 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2471.7865573914 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.20D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.40D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004012 -0.000690 -0.001513 Ang= 0.50 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25526667. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 2910. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2906 1447. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2910. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1397 1176. Error on total polarization charges = 0.01651 SCF Done: E(RwB97XD) = -3883.72252529 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000006107 -0.000016464 -0.000014546 2 6 -0.000014172 -0.000011925 -0.000015148 3 1 0.000009904 0.000027491 -0.000029319 4 1 -0.000009983 0.000023898 0.000023191 5 6 0.000025703 0.000019443 -0.000011459 6 1 0.000015886 -0.000077745 0.000035088 7 6 0.000022116 -0.000018805 -0.000012218 8 1 0.000006190 -0.000001926 0.000004539 9 6 0.000003841 -0.000019982 -0.000021672 10 1 0.000013068 -0.000035792 0.000020896 11 6 -0.000000274 0.000000145 0.000012827 12 6 -0.000020560 -0.000013966 -0.000024359 13 1 -0.000017381 0.000003036 0.000027037 14 6 -0.000002210 0.000033517 0.000018671 15 1 0.000002323 0.000007092 0.000002810 16 6 -0.000014999 0.000016989 -0.000007119 17 1 -0.000041366 0.000006349 0.000016854 18 6 -0.000018754 0.000024466 -0.000003481 19 1 0.000019958 0.000025663 0.000004282 20 1 0.000005039 -0.000021228 0.000035826 21 6 0.000011439 0.000001342 -0.000019115 22 1 0.000007816 -0.000004581 -0.000006385 23 8 -0.000004134 -0.000023271 -0.000000290 24 1 -0.000003808 0.000010542 -0.000016507 25 1 0.000004474 -0.000006581 0.000007245 26 8 0.000040794 -0.000001977 -0.000045773 27 6 -0.000015953 0.000004048 0.000013050 28 1 -0.000024023 -0.000045877 -0.000006530 29 1 0.000026454 -0.000016694 -0.000000973 30 1 0.000000661 -0.000002620 -0.000008202 31 6 -0.000025094 -0.000019595 0.000024021 32 1 -0.000002408 -0.000017391 0.000006658 33 1 -0.000016916 0.000025120 0.000056955 34 1 -0.000020268 0.000069120 -0.000049655 35 8 0.000018391 -0.000003392 -0.000017064 36 17 -0.000014376 -0.000002386 -0.000010931 37 1 -0.000022479 0.000024548 -0.000017384 38 35 0.000009697 0.000038231 -0.000011329 39 1 -0.000007125 0.000045377 0.000082523 40 8 -0.000427933 -0.000337920 -0.000538032 41 6 0.000263323 0.000252193 -0.000152816 42 1 -0.000097782 0.000043166 -0.000165564 43 1 0.000104812 -0.000229206 -0.000174310 44 1 -0.000434938 -0.000150275 0.000413895 45 1 0.000651154 0.000377823 0.000573814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651154 RMS 0.000128185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 5 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03261 0.00006 0.00011 0.00028 0.00077 Eigenvalues --- 0.00087 0.00111 0.00127 0.00152 0.00190 Eigenvalues --- 0.00204 0.00221 0.00229 0.00247 0.00383 Eigenvalues --- 0.00507 0.00613 0.00684 0.00793 0.00898 Eigenvalues --- 0.01078 0.01193 0.01405 0.01623 0.01829 Eigenvalues --- 0.02028 0.02309 0.02349 0.02511 0.02842 Eigenvalues --- 0.03200 0.03290 0.03570 0.04016 0.04158 Eigenvalues --- 0.04386 0.04545 0.04907 0.04948 0.04996 Eigenvalues --- 0.05190 0.05254 0.05397 0.05594 0.05870 Eigenvalues --- 0.05993 0.06149 0.06268 0.06426 0.06489 Eigenvalues --- 0.06757 0.07216 0.07471 0.07805 0.08814 Eigenvalues --- 0.08989 0.09490 0.09546 0.09756 0.10353 Eigenvalues --- 0.10515 0.10760 0.10856 0.11347 0.11555 Eigenvalues --- 0.12579 0.12962 0.13605 0.13639 0.13873 Eigenvalues --- 0.13995 0.14738 0.15736 0.16810 0.17421 Eigenvalues --- 0.17584 0.18389 0.18856 0.19286 0.19409 Eigenvalues --- 0.21102 0.22465 0.24359 0.25684 0.25887 Eigenvalues --- 0.27266 0.30594 0.31903 0.34780 0.36238 Eigenvalues --- 0.36900 0.40009 0.43896 0.45196 0.48187 Eigenvalues --- 0.51293 0.52768 0.56140 0.58340 0.60025 Eigenvalues --- 0.64027 0.67021 0.67791 0.69322 0.72376 Eigenvalues --- 0.74631 0.75195 0.76042 0.76637 0.78399 Eigenvalues --- 0.80187 0.81386 0.82591 0.83357 0.84333 Eigenvalues --- 0.84838 0.85935 0.86299 0.86915 0.87231 Eigenvalues --- 0.88000 0.89485 0.91523 0.93515 0.93843 Eigenvalues --- 0.94885 1.09600 1.10408 1.15202 Eigenvectors required to have negative eigenvalues: Y11 X35 Z35 X11 Y9 1 0.62736 -0.43428 -0.21468 0.21204 -0.19189 X37 Y23 Y24 Y12 X39 1 -0.18438 -0.18301 0.17996 0.14046 -0.13435 RFO step: Lambda0=3.835267832D-10 Lambda=-1.19625102D-05. Linear search not attempted -- option 19 set. TrRot= -0.000433 0.002458 -0.000277 -1.729735 0.000205 1.730037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.64106 -0.00001 0.00000 -0.00434 -0.00563 -0.64669 Y1 2.65868 -0.00002 0.00000 0.00270 0.00461 2.66329 Z1 1.75535 -0.00001 0.00000 0.00089 0.00113 1.75648 X2 -3.19190 -0.00001 0.00000 -0.00755 -0.00921 -3.20111 Y2 3.90029 -0.00001 0.00000 -0.00167 -0.00047 3.89982 Z2 1.43665 -0.00002 0.00000 0.00940 0.00981 1.44646 X3 -3.25788 0.00001 0.00000 -0.01311 -0.01505 -3.27293 Y3 4.99167 0.00003 0.00000 0.00343 0.00496 4.99663 Z3 -0.30855 -0.00003 0.00000 0.01271 0.01334 -0.29521 X4 -3.41441 -0.00001 0.00000 -0.00755 -0.00966 -3.42407 Y4 5.22352 0.00002 0.00000 -0.00673 -0.00592 5.21760 Z4 3.00276 0.00002 0.00000 0.01381 0.01447 3.01723 X5 -5.39571 0.00003 0.00000 -0.00337 -0.00446 -5.40018 Y5 2.04792 0.00002 0.00000 -0.00666 -0.00613 2.04179 Z5 1.44453 -0.00001 0.00000 0.00819 0.00815 1.45268 X6 -5.00218 0.00002 0.00000 0.00267 0.00199 -5.00019 Y6 0.52758 -0.00008 0.00000 -0.00996 -0.00958 0.51800 Z6 2.79158 0.00004 0.00000 0.00300 0.00267 2.79425 X7 -6.10596 0.00002 0.00000 -0.00315 -0.00306 -6.10901 Y7 -1.60284 -0.00002 0.00000 -0.00036 0.00050 -1.60234 Z7 -1.22524 -0.00001 0.00000 -0.00003 -0.00083 -1.22607 X8 -6.46965 0.00001 0.00000 -0.00119 -0.00091 -6.47056 Y8 -2.42035 0.00000 0.00000 -0.00461 -0.00424 -2.42459 Z8 0.63962 0.00000 0.00000 -0.00151 -0.00249 0.63713 X9 -3.73944 0.00000 0.00000 -0.00279 -0.00229 -3.74173 Y9 -2.83184 -0.00002 0.00000 0.00369 0.00548 -2.82636 Z9 -2.28867 -0.00002 0.00000 -0.00353 -0.00450 -2.29317 X10 -3.36487 0.00001 0.00000 -0.00624 -0.00582 -3.37069 Y10 -2.34045 -0.00004 0.00000 0.00345 0.00575 -2.33470 Z10 -4.24623 0.00002 0.00000 -0.00415 -0.00501 -4.25124 X11 -1.53527 0.00000 0.00000 0.00017 0.00074 -1.53453 Y11 -3.22470 0.00000 0.00000 0.00743 0.00956 -3.21513 Z11 -0.69790 0.00001 0.00000 -0.00692 -0.00790 -0.70579 X12 1.04464 -0.00002 0.00000 -0.00063 0.00014 1.04478 Y12 -3.81100 -0.00001 0.00000 0.01278 0.01589 -3.79511 Z12 -1.65960 -0.00002 0.00000 -0.01194 -0.01295 -1.67256 X13 1.18126 -0.00002 0.00000 -0.00509 -0.00437 1.17688 Y13 -3.40384 0.00000 0.00000 0.01602 0.01958 -3.38427 Z13 -3.67516 0.00003 0.00000 -0.01144 -0.01237 -3.68752 X14 3.06533 0.00000 0.00000 -0.00059 -0.00033 3.06500 Y14 -2.29018 0.00003 0.00000 0.01400 0.01745 -2.27274 Z14 -0.26572 0.00002 0.00000 -0.01345 -0.01409 -0.27981 X15 4.91882 0.00000 0.00000 -0.00079 -0.00037 4.91844 Y15 -2.70055 0.00001 0.00000 0.01760 0.02176 -2.67879 Z15 -1.03899 0.00000 0.00000 -0.01580 -0.01646 -1.05546 X16 2.47216 -0.00001 0.00000 -0.00499 -0.00556 2.46660 Y16 0.50033 0.00002 0.00000 0.01350 0.01682 0.51715 Z16 -0.56861 -0.00001 0.00000 -0.00942 -0.00951 -0.57812 X17 2.85483 -0.00004 0.00000 -0.00893 -0.00957 2.84526 Y17 0.93610 0.00001 0.00000 0.01623 0.02007 0.95617 Z17 -2.55061 0.00002 0.00000 -0.00959 -0.00959 -2.56020 X18 3.77888 -0.00002 0.00000 -0.00488 -0.00609 3.77279 Y18 2.41332 0.00002 0.00000 0.01323 0.01660 2.42992 Z18 1.14526 0.00000 0.00000 -0.00891 -0.00857 1.13669 X19 5.44121 0.00002 0.00000 -0.00907 -0.01050 5.43071 Y19 3.23408 0.00003 0.00000 0.01890 0.02295 3.25703 Z19 0.27056 0.00000 0.00000 -0.01163 -0.01107 0.25949 X20 4.34073 0.00001 0.00000 0.00186 0.00086 4.34160 Y20 1.55115 -0.00002 0.00000 0.01071 0.01389 1.56504 Z20 2.92724 0.00004 0.00000 -0.01219 -0.01201 2.91523 X21 1.70478 0.00001 0.00000 -0.00771 -0.00951 1.69527 Y21 4.32861 0.00000 0.00000 0.00743 0.01006 4.33867 Z21 1.67941 -0.00002 0.00000 0.00072 0.00137 1.68079 X22 1.97469 0.00001 0.00000 -0.00598 -0.00815 1.96654 Y22 5.37499 0.00000 0.00000 0.00281 0.00517 5.38015 Z22 3.42002 -0.00001 0.00000 0.00318 0.00406 3.42407 X23 -0.18472 0.00000 0.00000 -0.00483 -0.00551 -0.19023 Y23 0.82541 -0.00002 0.00000 0.00908 0.01152 0.83692 Z23 -0.18893 0.00000 0.00000 -0.00510 -0.00522 -0.19415 X24 -1.87299 0.00000 0.00000 0.00371 0.00425 -1.86873 Y24 -3.37702 0.00001 0.00000 0.00670 0.00833 -3.36869 Z24 1.31302 -0.00002 0.00000 -0.00649 -0.00751 1.30551 X25 -0.58996 0.00000 0.00000 0.00138 0.00032 -0.58963 Y25 1.69167 -0.00001 0.00000 -0.00223 -0.00068 1.69099 Z25 3.58859 0.00001 0.00000 -0.00186 -0.00182 3.58677 X26 -5.60201 0.00004 0.00000 -0.00552 -0.00622 -5.60822 Y26 0.99580 0.00000 0.00000 -0.00017 0.00080 0.99660 Z26 -1.03502 -0.00005 0.00000 0.00539 0.00513 -1.02989 X27 -8.35601 -0.00002 0.00000 -0.00373 -0.00344 -8.35945 Y27 -2.07353 0.00000 0.00000 0.00077 0.00129 -2.07224 Z27 -2.93410 0.00001 0.00000 0.00036 -0.00061 -2.93470 X28 -8.66374 -0.00002 0.00000 -0.00212 -0.00121 -8.66495 Y28 -4.09265 -0.00005 0.00000 0.00088 0.00137 -4.09128 Z28 -3.19966 -0.00001 0.00000 -0.00339 -0.00478 -3.20444 X29 -10.04590 0.00003 0.00000 -0.00389 -0.00388 -10.04978 Y29 -1.26025 -0.00002 0.00000 -0.00253 -0.00269 -1.26294 Z29 -2.08966 0.00000 0.00000 0.00299 0.00213 -2.08753 X30 -8.04938 0.00000 0.00000 -0.00569 -0.00561 -8.05499 Y30 -1.19998 0.00000 0.00000 0.00458 0.00556 -1.19442 Z30 -4.77450 -0.00001 0.00000 0.00181 0.00103 -4.77346 X31 -7.87528 -0.00003 0.00000 -0.00496 -0.00646 -7.88174 Y31 3.30348 -0.00002 0.00000 -0.01423 -0.01460 3.28888 Z31 2.15359 0.00002 0.00000 0.01675 0.01688 2.17048 X32 -9.42185 0.00000 0.00000 -0.00208 -0.00317 -9.42501 Y32 1.94744 -0.00002 0.00000 -0.01747 -0.01828 1.92915 Z32 2.04701 0.00001 0.00000 0.01529 0.01509 2.06210 X33 -7.78884 -0.00002 0.00000 -0.00329 -0.00507 -7.79391 Y33 4.04108 0.00003 0.00000 -0.02008 -0.02081 4.02028 Z33 4.07481 0.00006 0.00000 0.01908 0.01937 4.09417 X34 -8.27844 -0.00002 0.00000 -0.01079 -0.01271 -8.29116 Y34 4.86143 0.00007 0.00000 -0.01087 -0.01110 4.85033 Z34 0.86575 -0.00005 0.00000 0.02234 0.02277 0.88852 X35 -3.75937 0.00002 0.00000 0.00253 0.00384 -3.75553 Y35 -5.56141 0.00000 0.00000 0.00383 0.00553 -5.55588 Z35 -1.86008 -0.00002 0.00000 -0.00278 -0.00431 -1.86438 X36 1.56978 -0.00001 0.00000 -0.01777 -0.02020 1.54958 Y36 6.66517 0.00000 0.00000 0.01446 0.01754 6.68272 Z36 -0.80696 -0.00001 0.00000 0.00806 0.00919 -0.79777 X37 1.40663 -0.00002 0.00000 0.00291 0.00428 1.41091 Y37 -5.81826 0.00002 0.00000 0.01301 0.01617 -5.80208 Z37 -1.37495 -0.00002 0.00000 -0.01592 -0.01733 -1.39228 X38 3.22641 0.00001 0.00000 0.00657 0.00706 3.23347 Y38 -3.39904 0.00004 0.00000 0.01039 0.01316 -3.38587 Z38 3.27566 -0.00001 0.00000 -0.01510 -0.01596 3.25970 X39 -3.06548 -0.00001 0.00000 0.00179 0.00341 -3.06207 Y39 -6.44027 0.00005 0.00000 0.00450 0.00670 -6.43357 Z39 -3.30006 0.00008 0.00000 -0.00341 -0.00509 -3.30515 X40 8.16112 -0.00043 0.00000 0.02367 0.02337 8.18448 Y40 -0.11296 -0.00034 0.00000 -0.00812 -0.00261 -0.11557 Z40 -2.86794 -0.00054 0.00000 0.03674 0.03670 -2.83124 X41 7.52426 0.00026 0.00000 0.02924 0.02853 7.55278 Y41 1.49457 0.00025 0.00000 -0.05279 -0.04705 1.44752 Z41 -4.91286 -0.00015 0.00000 0.00069 0.00095 -4.91191 X42 6.10255 -0.00010 0.00000 0.01996 0.01959 6.12214 Y42 0.51553 0.00004 0.00000 -0.06711 -0.06158 0.45395 Z42 -6.03111 -0.00017 0.00000 0.02518 0.02519 -6.00592 X43 6.73017 0.00010 0.00000 0.04413 0.04285 6.77303 Y43 3.28917 -0.00023 0.00000 -0.03342 -0.02805 3.26113 Z43 -4.25858 -0.00017 0.00000 -0.04203 -0.04142 -4.30001 X44 9.15405 -0.00043 0.00000 0.02809 0.02731 9.18136 Y44 1.88738 -0.00015 0.00000 -0.09437 -0.08789 1.79950 Z44 -6.11966 0.00041 0.00000 -0.00874 -0.00836 -6.12802 X45 9.46364 0.00065 0.00000 0.01605 0.01547 9.47911 Y45 0.67268 0.00038 0.00000 0.01692 0.02263 0.69530 Z45 -1.89358 0.00057 0.00000 0.03013 0.03030 -1.86328 Item Value Threshold Converged? Maximum Force 0.000651 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.087888 0.001800 NO RMS Displacement 0.016362 0.001200 NO Predicted change in Energy=-6.195674D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342215 1.409355 0.929489 2 6 0 -1.693955 2.063698 0.765431 3 1 0 -1.731960 2.644103 -0.156221 4 1 0 -1.811939 2.761036 1.596650 5 6 0 -2.857651 1.080468 0.768727 6 1 0 -2.645986 0.274115 1.478652 7 6 0 -3.232750 -0.847921 -0.648807 8 1 0 -3.424073 -1.283038 0.337153 9 6 0 -1.980041 -1.495647 -1.213496 10 1 0 -1.783695 -1.235470 -2.249661 11 6 0 -0.812041 -1.701375 -0.373490 12 6 0 0.552876 -2.008288 -0.885079 13 1 0 0.622781 -1.790878 -1.951353 14 6 0 1.621930 -1.202682 -0.148068 15 1 0 2.602728 -1.417553 -0.558523 16 6 0 1.305269 0.273664 -0.305926 17 1 0 1.505647 0.505981 -1.354799 18 6 0 1.996477 1.285858 0.601511 19 1 0 2.873807 1.723546 0.137315 20 1 0 2.297474 0.828182 1.542672 21 6 0 0.897098 2.295925 0.889433 22 1 0 1.040646 2.847054 1.811941 23 8 0 -0.100664 0.442881 -0.102741 24 1 0 -0.988891 -1.782634 0.690845 25 1 0 -0.312020 0.894835 1.898038 26 8 0 -2.967743 0.527375 -0.544993 27 6 0 -4.423631 -1.096583 -1.552978 28 1 0 -4.585296 -2.165015 -1.695718 29 1 0 -5.318112 -0.668321 -1.104675 30 1 0 -4.262518 -0.632059 -2.526009 31 6 0 -4.170838 1.740403 1.148566 32 1 0 -4.987503 1.020865 1.091218 33 1 0 -4.124358 2.127439 2.166544 34 1 0 -4.387491 2.566684 0.470183 35 8 0 -1.987342 -2.940047 -0.986589 36 17 0 0.820005 3.536342 -0.422163 37 1 0 0.746623 -3.070331 -0.736765 38 35 0 1.711077 -1.791727 1.724959 39 1 0 -1.620378 -3.404498 -1.749011 40 8 0 4.331042 -0.061159 -1.498228 41 6 0 3.996761 0.765994 -2.599269 42 1 0 3.239697 0.240219 -3.178195 43 1 0 3.584131 1.725714 -2.275465 44 1 0 4.858567 0.952252 -3.242806 45 1 0 5.016127 0.367938 -0.986005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510722 0.000000 3 H 2.152850 1.089843 0.000000 4 H 2.105287 1.091387 1.758587 0.000000 5 C 2.541934 1.523464 2.137210 2.145525 0.000000 6 H 2.626349 2.148873 3.020777 2.625706 1.094989 7 C 3.992681 3.584060 3.832655 4.481668 2.422558 8 H 4.134935 3.791751 4.304544 4.532090 2.468451 9 C 3.964075 4.082516 4.279826 5.103384 3.366865 10 H 4.379493 4.470274 4.408658 5.546799 3.953179 11 C 3.405162 4.031214 4.447093 4.979393 3.637009 12 C 3.971665 4.934927 5.234162 5.873481 4.889497 13 H 4.412704 5.254135 5.332575 6.263873 5.268479 14 C 3.441181 4.743291 5.103567 5.526893 5.110766 15 H 4.344914 5.686251 5.953858 6.449393 6.149589 16 C 2.351648 3.653406 3.855665 4.418575 4.374439 17 H 3.073866 4.142380 4.060820 4.980231 4.886489 18 C 2.364804 3.775075 4.039830 4.203627 4.861348 19 H 3.327018 4.623275 4.706025 5.016199 5.801882 20 H 2.771590 4.249954 4.734992 4.541598 5.218999 21 C 1.524306 2.604393 2.850714 2.838198 3.948424 22 H 2.181286 3.030985 3.406200 2.861991 4.405207 23 O 1.434544 2.432971 2.740323 3.345181 2.960904 24 H 3.265568 3.911132 4.567896 4.705617 3.419896 25 H 1.097146 2.135131 3.048959 2.413151 2.791064 26 O 3.137735 2.387475 2.481701 3.303295 1.429648 27 C 5.394472 4.776351 4.815471 5.623372 3.547134 28 H 6.137717 5.683232 5.799931 6.541955 4.426218 29 H 5.763169 4.908742 4.973149 5.599187 3.552713 30 H 5.610402 4.969729 4.769996 5.874926 3.970099 31 C 3.849148 2.527106 2.909857 2.608999 1.517976 32 H 4.664309 3.470028 3.845720 3.656209 2.154952 33 H 4.043582 2.806072 3.374277 2.464449 2.157449 34 H 4.232568 2.755958 2.729509 2.817831 2.153689 35 O 5.029423 5.309719 5.651324 6.261488 4.472484 36 Cl 2.775211 3.146276 2.716494 3.406440 4.579814 37 H 4.901995 5.879734 6.255811 6.782028 5.699687 38 Br 3.885319 5.232517 5.921987 5.758103 5.480617 39 H 5.655196 6.019054 6.255799 7.017404 5.290064 40 O 5.467683 6.777888 6.773435 7.435003 7.623629 41 C 5.629632 6.737172 6.504923 7.438207 7.643641 42 H 5.574051 6.574054 6.295106 7.394098 7.311762 43 H 5.078189 6.100776 5.796159 6.721810 7.154020 44 H 6.683197 7.761238 7.471574 8.437280 8.697635 45 H 5.784937 7.139211 7.169808 7.682416 8.098344 6 7 8 9 10 6 H 0.000000 7 C 2.475750 0.000000 8 H 2.081625 1.094554 0.000000 9 C 3.289863 1.519113 2.129541 0.000000 10 H 4.113722 2.193785 3.063448 1.086224 0.000000 11 C 3.270526 2.581476 2.739112 1.453326 2.163607 12 C 4.585772 3.966515 4.223265 2.605058 2.814053 13 H 5.168555 4.177429 4.676771 2.721447 2.487687 14 C 4.800234 4.893313 5.069915 3.767646 4.002005 15 H 5.878845 5.863910 6.094478 4.629996 4.704658 16 C 4.335566 4.687125 5.020314 3.840235 3.949340 17 H 5.031725 4.978342 5.510484 4.022002 3.827950 18 C 4.831713 5.784559 6.004288 5.181092 5.364324 19 H 5.862435 6.672366 6.981603 5.978941 6.012134 20 H 4.974824 6.180232 6.216641 5.594084 5.941076 21 C 4.121691 5.413465 5.637953 5.203485 5.432432 22 H 4.508032 6.161983 6.258305 6.094003 6.414088 23 O 3.001324 3.431373 3.770590 2.919542 3.202924 24 H 2.756233 2.775475 2.510938 2.165930 3.094782 25 H 2.451239 4.249033 4.106625 4.263606 4.889523 26 O 2.064657 1.404438 2.064949 2.348419 2.723140 27 C 3.772216 1.515769 2.146270 2.499127 2.733847 28 H 4.448247 2.158736 2.501776 2.732754 3.003311 29 H 3.834322 2.142150 2.458481 3.440789 3.758292 30 H 4.412667 2.151954 3.053597 2.770952 2.566133 31 C 2.141059 3.287853 3.218267 4.566284 5.109034 32 H 2.488060 3.098258 2.884596 4.548556 5.149457 33 H 2.468520 4.192127 3.932992 5.399030 6.024179 34 H 3.050528 3.774266 3.970671 5.013294 5.351045 35 O 4.103908 2.458075 2.561673 1.462133 2.131292 36 Cl 5.125262 5.974776 6.466466 5.812691 5.734910 37 H 5.253873 4.558756 4.662878 3.184588 3.472474 38 Br 4.828288 5.564797 5.343645 4.727212 5.321697 39 H 5.000187 3.216564 3.479367 2.014906 2.232041 40 O 7.592966 7.651893 8.062470 6.478318 6.271656 41 C 7.810087 7.659951 8.239532 6.538925 6.127132 42 H 7.505240 7.033805 7.686599 5.841141 5.317358 43 H 7.417201 7.465887 8.061841 6.516513 6.130483 44 H 8.892151 8.685555 9.295954 7.541675 7.063434 45 H 8.049305 8.344818 8.701348 7.243692 7.099671 11 12 13 14 15 11 C 0.000000 12 C 1.489603 0.000000 13 H 2.134567 1.090456 0.000000 14 C 2.494739 1.528090 2.143854 0.000000 15 H 3.431536 2.158124 2.449396 1.084716 0.000000 16 C 2.896264 2.471602 2.726821 1.518153 2.146490 17 H 3.347696 2.729461 2.531974 2.095053 2.353216 18 C 4.214494 3.891700 4.227347 2.625830 3.003607 19 H 5.057319 4.512050 4.666994 3.195536 3.228650 20 H 4.442906 4.121062 4.676781 2.727521 3.090554 21 C 4.527090 4.668365 4.984704 3.720489 4.335398 22 H 5.375571 5.575498 5.987270 4.536506 5.123092 23 O 2.275345 2.654693 2.988380 2.382700 3.313198 24 H 1.081983 2.216190 3.094957 2.802945 3.820200 25 H 3.485709 4.113624 4.785887 3.510881 4.458429 26 O 3.105446 4.352012 4.499334 4.920949 5.900261 27 C 3.847148 5.103226 5.109503 6.207562 7.103639 28 H 4.025010 5.204086 5.227752 6.469231 7.315709 29 H 4.680439 6.025964 6.105015 7.026010 7.974920 30 H 4.205064 5.270169 5.053635 6.372357 7.184678 31 C 5.044205 6.364108 6.712542 6.625644 7.666032 32 H 5.195232 6.616443 6.974125 7.082696 8.141200 33 H 5.664189 6.949328 7.405782 7.033275 8.077540 34 H 5.631337 6.868357 7.067885 7.120638 8.111445 35 O 1.814258 2.707617 3.010664 4.092480 4.854892 36 Cl 5.486312 5.570329 5.545862 4.814204 5.266666 37 H 2.106049 1.089711 1.768491 2.144957 2.491700 38 Br 3.282952 2.863673 3.834014 1.965491 2.479786 39 H 2.333687 2.723751 2.770645 4.233624 4.816621 40 O 5.514223 4.294392 4.116850 3.235011 2.389544 41 C 5.845218 4.742934 4.282655 3.940037 3.297855 42 H 5.296483 4.187263 3.532527 3.725695 3.164904 43 H 5.889717 5.006440 4.608802 4.117226 3.713646 44 H 6.886981 5.732595 5.209078 4.969604 4.232039 45 H 6.214884 5.057395 4.989377 3.832697 3.032361 16 17 18 19 20 16 C 0.000000 17 H 1.092820 0.000000 18 C 1.525040 2.162469 0.000000 19 H 2.181498 2.362357 1.084784 0.000000 20 H 2.170087 3.020950 1.088968 1.763198 0.000000 21 C 2.384330 2.934418 1.520450 2.191044 2.131207 22 H 3.343310 3.965487 2.194558 2.725274 2.393317 23 O 1.430582 2.037613 2.367399 3.247338 2.933753 24 H 3.238068 3.955393 4.282061 5.245963 4.282775 25 H 2.803379 3.746475 2.676385 3.733149 2.634423 26 O 4.287208 4.546149 5.151043 6.001673 5.671979 27 C 6.021047 6.145228 7.178832 8.003925 7.645980 28 H 6.525139 6.659582 7.778529 8.609247 8.174284 29 H 6.737545 6.928582 7.760999 8.623868 8.200312 30 H 6.062124 5.994881 7.254984 7.973036 7.856205 31 C 5.852745 6.325593 6.208192 7.116877 6.544198 32 H 6.489168 6.957665 7.006140 7.950086 7.301494 33 H 6.247435 6.835638 6.373555 7.297617 6.581581 34 H 6.186098 6.504317 6.512511 7.317658 6.990091 35 O 4.651078 4.920535 6.020893 6.829570 6.241503 36 Cl 3.300615 3.243918 2.738005 2.795952 3.657544 37 H 3.417603 3.707842 4.725410 5.316971 4.774869 38 Br 2.924896 3.847931 3.288634 4.028610 2.690912 39 H 4.916379 5.021881 6.372286 7.074798 6.640807 40 O 3.269403 2.885321 3.416659 2.825546 3.764758 41 C 3.570145 2.796776 3.810038 3.109152 4.477401 42 H 3.463099 2.530283 4.114017 3.650582 4.849750 43 H 3.343761 2.579819 3.315284 2.515169 4.127859 44 H 4.659578 3.873732 4.804335 3.994921 5.429125 45 H 3.773839 3.532497 3.532857 2.772916 3.741271 21 22 23 24 25 21 C 0.000000 22 H 1.084144 0.000000 23 O 2.326739 3.278513 0.000000 24 H 4.497893 5.177827 2.524211 0.000000 25 H 2.107678 2.376611 2.062050 3.014019 0.000000 26 O 4.485794 5.196464 2.902218 3.283184 3.627161 27 C 6.766435 7.532150 4.812607 4.159669 5.725435 28 H 7.525931 8.311181 5.426843 4.333131 6.366997 29 H 7.168826 7.829325 5.427745 4.817442 6.043236 30 H 6.845435 7.684113 4.934445 4.731660 6.124543 31 C 5.104874 5.368828 4.451477 4.769286 4.020842 32 H 6.024535 6.339794 5.063674 4.899878 4.746260 33 H 5.184055 5.226936 4.917063 5.224703 4.015636 34 H 5.308104 5.598535 4.818264 5.524105 4.630693 35 O 6.265370 7.105704 3.973027 2.269426 5.082725 36 Cl 1.806893 2.348408 3.243326 5.727338 3.693559 37 H 5.609266 6.449636 3.669133 2.590027 4.877033 38 Br 4.250831 4.687786 3.408278 2.891246 3.367565 39 H 6.767119 7.670941 4.452197 2.997018 5.787662 40 O 4.800911 5.499239 4.673485 6.004765 5.831516 41 C 4.911175 5.703349 4.808944 6.494388 6.229603 42 H 5.124383 6.044243 4.545052 6.078022 6.229876 43 H 4.190688 4.943036 4.465882 6.482285 5.769617 44 H 5.879974 6.611903 5.891811 7.559495 7.291539 45 H 4.919431 5.457011 5.193007 6.595228 6.081487 26 27 28 29 30 26 O 0.000000 27 C 2.402682 0.000000 28 H 3.345087 1.089980 0.000000 29 H 2.695769 1.088339 1.768175 0.000000 30 H 2.635366 1.090196 1.772998 1.770815 0.000000 31 C 2.405622 3.925651 4.849125 3.492175 4.374869 32 H 2.645779 3.434139 4.251895 2.790089 4.042535 33 H 3.354161 4.931402 5.792641 4.465669 5.445546 34 H 2.684222 4.184974 5.207612 3.716381 4.384603 35 O 3.630318 3.107195 2.802304 4.033450 3.587903 36 Cl 4.839009 7.087909 7.958938 7.471379 6.901723 37 H 5.174629 5.594052 5.492591 6.533455 5.851329 38 Br 5.694056 6.990189 7.175283 7.660181 7.422896 39 H 4.327203 3.636362 3.214016 4.644898 3.907819 40 O 7.384260 8.815861 9.163313 9.676245 8.673611 41 C 7.265074 8.687169 9.113666 9.542428 8.377088 42 H 6.748964 7.947009 8.319459 8.852176 7.580860 43 H 6.881686 8.521243 9.067161 9.292582 8.197058 44 H 8.289140 9.654659 10.064660 10.524384 9.285366 45 H 7.997631 9.569499 9.955244 10.386743 9.458587 31 32 33 34 35 31 C 0.000000 32 H 1.089938 0.000000 33 H 1.090063 1.768008 0.000000 34 H 1.090817 1.770665 1.771952 0.000000 35 O 5.588663 5.385821 6.339440 6.181180 0.000000 36 Cl 5.531827 6.507311 5.756139 5.371642 7.081200 37 H 7.132956 7.277335 7.692365 7.719572 2.748445 38 Br 6.885136 7.292686 7.043235 7.600180 4.727519 39 H 6.432014 6.244059 7.225221 6.945268 0.965228 40 O 9.084774 9.731972 9.471764 9.316277 6.962166 41 C 9.039104 9.716051 9.514151 9.108221 7.221147 42 H 8.711340 9.301833 9.292854 8.769099 6.499166 43 H 8.477249 9.236031 8.905820 8.473049 7.380504 44 H 10.071519 10.757953 10.551544 10.093675 8.191885 45 H 9.531022 10.237860 9.827659 9.766422 7.745408 36 37 38 39 40 36 Cl 0.000000 37 H 6.614566 0.000000 38 Br 5.813128 2.936850 0.000000 39 H 7.476046 2.595959 5.076228 0.000000 40 O 5.140750 4.741624 4.499780 6.830828 0.000000 41 C 4.744090 5.361875 5.519532 7.047566 1.417116 42 H 4.931029 4.809962 5.523260 6.240742 2.025871 43 H 3.788600 5.781098 5.646602 7.326878 2.086837 44 H 5.562691 6.274512 6.489592 7.949177 2.085387 45 H 5.288113 5.487484 4.789242 7.671809 0.956994 41 42 43 44 45 41 C 0.000000 42 H 1.088458 0.000000 43 H 1.093698 1.772076 0.000000 44 H 1.091578 1.769719 1.777127 0.000000 45 H 1.949404 2.824485 2.357302 2.336535 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.335384 1.398790 -0.933147 2 6 0 1.686915 2.056024 -0.779233 3 1 0 1.727310 2.644413 0.137240 4 1 0 1.801356 2.746283 -1.616832 5 6 0 2.851711 1.074091 -0.777899 6 1 0 2.638613 0.261400 -1.480126 7 6 0 3.233688 -0.841560 0.654986 8 1 0 3.422242 -1.284969 -0.327809 9 6 0 1.983591 -1.485770 1.229402 10 1 0 1.790379 -1.216867 2.263928 11 6 0 0.813052 -1.700042 0.395085 12 6 0 -0.549815 -2.004034 0.913832 13 1 0 -0.616438 -1.777496 1.978415 14 6 0 -1.622215 -1.206011 0.173443 15 1 0 -2.601406 -1.418414 0.588991 16 6 0 -1.306712 0.271993 0.317492 17 1 0 -1.503882 0.513143 1.364978 18 6 0 -2.002068 1.275542 -0.596356 19 1 0 -2.878354 1.716254 -0.133048 20 1 0 -2.305657 0.809418 -1.532524 21 6 0 -0.904796 2.284301 -0.896638 22 1 0 -1.052022 2.827279 -1.823389 23 8 0 0.098348 0.441005 0.108188 24 1 0 0.986472 -1.790299 -0.669089 25 1 0 0.302569 0.875888 -1.897110 26 8 0 2.966777 0.532493 0.540177 27 6 0 4.427836 -1.081081 1.557314 28 1 0 4.591186 -2.148060 1.708739 29 1 0 5.320342 -0.655719 1.102363 30 1 0 4.269416 -0.608346 2.526826 31 6 0 4.162883 1.732173 -1.167779 32 1 0 4.980550 1.014062 -1.106929 33 1 0 4.112595 2.110347 -2.188902 34 1 0 4.380840 2.564524 -0.497281 35 8 0 1.991782 -2.932068 1.014956 36 17 0 -0.824773 3.536089 0.403933 37 1 0 -0.742845 -3.067533 0.775341 38 35 0 -1.716891 -1.811317 -1.694121 39 1 0 1.627871 -3.390320 1.782575 40 8 0 -4.328141 -0.055865 1.522675 41 6 0 -3.991158 0.781140 2.615416 42 1 0 -3.231586 0.261226 3.196346 43 1 0 -3.580692 1.738483 2.281967 44 1 0 -4.851041 0.971998 3.260177 45 1 0 -5.015404 0.368031 1.009042 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2733734 0.1912634 0.1498941 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2471.7399671259 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2471.6963308415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.40D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002762 0.000401 0.001266 Ang= -0.35 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25439232. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2872. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1934 360. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2872. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2042 596. Error on total polarization charges = 0.01651 SCF Done: E(RwB97XD) = -3883.72253625 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000000812 0.000005826 -0.000005087 2 6 -0.000006154 0.000003744 -0.000006062 3 1 -0.000006957 -0.000001588 -0.000002773 4 1 -0.000003793 -0.000001228 -0.000007563 5 6 0.000007680 -0.000000557 -0.000006818 6 1 0.000008112 -0.000007215 0.000008448 7 6 -0.000002040 -0.000006125 0.000003085 8 1 -0.000001509 -0.000000970 0.000004278 9 6 -0.000002212 0.000003282 0.000007160 10 1 -0.000005826 0.000003626 0.000000308 11 6 -0.000007470 0.000002093 0.000007212 12 6 0.000005061 0.000016798 0.000017794 13 1 0.000006953 0.000004074 -0.000025032 14 6 -0.000000579 -0.000011837 -0.000001813 15 1 0.000005513 0.000000309 -0.000007748 16 6 -0.000010346 0.000005569 -0.000000071 17 1 0.000013627 0.000009560 -0.000028179 18 6 -0.000004336 0.000007364 -0.000011053 19 1 0.000011169 0.000009897 0.000008323 20 1 0.000003151 0.000001686 0.000005199 21 6 -0.000001836 0.000006948 -0.000006815 22 1 -0.000002730 0.000008038 0.000004295 23 8 -0.000001059 0.000007978 -0.000005377 24 1 -0.000001690 0.000004210 0.000005976 25 1 0.000000455 -0.000004893 0.000006294 26 8 -0.000004418 -0.000005412 -0.000002326 27 6 0.000001070 -0.000009693 0.000006870 28 1 0.000001962 -0.000004365 0.000006161 29 1 -0.000003346 -0.000004132 0.000005729 30 1 -0.000001983 -0.000006352 0.000004537 31 6 -0.000013139 -0.000003671 0.000005533 32 1 0.000001039 0.000001496 0.000002281 33 1 -0.000002975 0.000000425 0.000001781 34 1 -0.000006543 0.000007649 -0.000008490 35 8 0.000002831 -0.000007790 0.000011924 36 17 -0.000006046 0.000012319 -0.000028152 37 1 0.000015558 -0.000027088 0.000009053 38 35 0.000004354 0.000012665 0.000028823 39 1 -0.000002108 -0.000011753 -0.000015382 40 8 0.000096119 0.000005668 0.000147678 41 6 -0.000053990 -0.000169836 0.000118858 42 1 -0.000049049 -0.000113796 -0.000009627 43 1 -0.000132372 0.000235896 0.000119196 44 1 0.000299555 0.000086931 -0.000232084 45 1 -0.000148891 -0.000065748 -0.000136345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299555 RMS 0.000053404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 6 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03261 0.00005 0.00012 0.00031 0.00074 Eigenvalues --- 0.00091 0.00113 0.00127 0.00150 0.00191 Eigenvalues --- 0.00204 0.00222 0.00229 0.00247 0.00383 Eigenvalues --- 0.00507 0.00613 0.00687 0.00793 0.00898 Eigenvalues --- 0.01078 0.01193 0.01405 0.01623 0.01829 Eigenvalues --- 0.02029 0.02309 0.02349 0.02512 0.02843 Eigenvalues --- 0.03200 0.03290 0.03571 0.04016 0.04158 Eigenvalues --- 0.04386 0.04545 0.04907 0.04948 0.04996 Eigenvalues --- 0.05190 0.05253 0.05397 0.05594 0.05871 Eigenvalues --- 0.05993 0.06149 0.06268 0.06426 0.06489 Eigenvalues --- 0.06757 0.07216 0.07471 0.07805 0.08814 Eigenvalues --- 0.08989 0.09491 0.09546 0.09756 0.10353 Eigenvalues --- 0.10514 0.10760 0.10856 0.11347 0.11554 Eigenvalues --- 0.12578 0.12960 0.13605 0.13639 0.13873 Eigenvalues --- 0.13995 0.14737 0.15736 0.16810 0.17420 Eigenvalues --- 0.17582 0.18389 0.18855 0.19285 0.19408 Eigenvalues --- 0.21103 0.22463 0.24358 0.25684 0.25886 Eigenvalues --- 0.27265 0.30593 0.31902 0.34782 0.36250 Eigenvalues --- 0.36900 0.40009 0.43896 0.45196 0.48187 Eigenvalues --- 0.51292 0.52767 0.56140 0.58340 0.60025 Eigenvalues --- 0.64025 0.67018 0.67793 0.69322 0.72375 Eigenvalues --- 0.74631 0.75195 0.76043 0.76636 0.78398 Eigenvalues --- 0.80191 0.81390 0.82590 0.83360 0.84332 Eigenvalues --- 0.84839 0.85935 0.86298 0.86914 0.87231 Eigenvalues --- 0.88000 0.89484 0.91523 0.93515 0.93843 Eigenvalues --- 0.94885 1.09600 1.10411 1.15214 Eigenvectors required to have negative eigenvalues: Y11 X35 Z35 X11 Y9 1 0.62734 -0.43429 -0.21458 0.21203 -0.19191 X37 Y23 Y24 Y12 X39 1 -0.18439 -0.18302 0.17997 0.14043 -0.13438 RFO step: Lambda0=2.846712172D-10 Lambda=-4.37741837D-06. Linear search not attempted -- option 19 set. TrRot= -0.000398 0.001066 -0.001837 0.781994 0.000087 -0.781858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.64669 0.00000 0.00000 -0.00187 -0.00252 -0.64921 Y1 2.66329 0.00001 0.00000 0.00280 0.00388 2.66718 Z1 1.75648 -0.00001 0.00000 -0.00693 -0.00889 1.74759 X2 -3.20111 -0.00001 0.00000 -0.00393 -0.00477 -3.20588 Y2 3.89982 0.00000 0.00000 0.00017 0.00089 3.90072 Z2 1.44646 -0.00001 0.00000 -0.00030 -0.00218 1.44428 X3 -3.27293 -0.00001 0.00000 -0.01004 -0.01113 -3.28406 Y3 4.99663 0.00000 0.00000 0.00000 0.00060 4.99723 Z3 -0.29521 0.00000 0.00000 -0.00013 -0.00207 -0.29729 X4 -3.42407 0.00000 0.00000 -0.00115 -0.00207 -3.42614 Y4 5.21760 0.00000 0.00000 -0.00006 0.00072 5.21832 Z4 3.01723 -0.00001 0.00000 0.00026 -0.00169 3.01554 X5 -5.40018 0.00001 0.00000 -0.00173 -0.00231 -5.40249 Y5 2.04179 0.00000 0.00000 -0.00241 -0.00199 2.03980 Z5 1.45268 -0.00001 0.00000 0.00585 0.00422 1.45691 X6 -5.00019 0.00001 0.00000 0.00451 0.00422 -4.99597 Y6 0.51800 -0.00001 0.00000 -0.00246 -0.00190 0.51610 Z6 2.79425 0.00001 0.00000 0.00397 0.00241 2.79665 X7 -6.10901 0.00000 0.00000 -0.00469 -0.00495 -6.11396 Y7 -1.60234 -0.00001 0.00000 -0.00232 -0.00216 -1.60450 Z7 -1.22607 0.00000 0.00000 0.00655 0.00519 -1.22088 X8 -6.47056 0.00000 0.00000 0.00286 0.00284 -6.46772 Y8 -2.42459 0.00000 0.00000 -0.00367 -0.00344 -2.42803 Z8 0.63713 0.00000 0.00000 0.00736 0.00607 0.64320 X9 -3.74173 0.00000 0.00000 -0.00626 -0.00641 -3.74815 Y9 -2.82636 0.00000 0.00000 0.00194 0.00235 -2.82401 Z9 -2.29317 0.00001 0.00000 -0.00174 -0.00317 -2.29635 X10 -3.37069 -0.00001 0.00000 -0.01233 -0.01267 -3.38337 Y10 -2.33470 0.00000 0.00000 0.00491 0.00526 -2.32945 Z10 -4.25124 0.00000 0.00000 -0.00211 -0.00360 -4.25484 X11 -1.53453 -0.00001 0.00000 -0.00164 -0.00164 -1.53618 Y11 -3.21513 0.00000 0.00000 0.00349 0.00430 -3.21083 Z11 -0.70579 0.00001 0.00000 -0.00768 -0.00923 -0.71502 X12 1.04478 0.00001 0.00000 -0.00308 -0.00307 1.04172 Y12 -3.79511 0.00002 0.00000 0.00656 0.00766 -3.78745 Z12 -1.67256 0.00002 0.00000 -0.01311 -0.01478 -1.68733 X13 1.17688 0.00001 0.00000 -0.00697 -0.00713 1.16975 Y13 -3.38427 0.00000 0.00000 0.00829 0.00929 -3.37498 Z13 -3.68752 -0.00003 0.00000 -0.01307 -0.01478 -3.70230 X14 3.06500 0.00000 0.00000 -0.00188 -0.00199 3.06302 Y14 -2.27274 -0.00001 0.00000 0.00688 0.00835 -2.26439 Z14 -0.27981 0.00000 0.00000 -0.01525 -0.01714 -0.29695 X15 4.91844 0.00001 0.00000 -0.00248 -0.00258 4.91586 Y15 -2.67879 0.00000 0.00000 0.00832 0.00998 -2.66880 Z15 -1.05546 -0.00001 0.00000 -0.01750 -0.01947 -1.07493 X16 2.46660 -0.00001 0.00000 -0.00380 -0.00431 2.46229 Y16 0.51715 0.00001 0.00000 0.00683 0.00820 0.52535 Z16 -0.57812 0.00000 0.00000 -0.01306 -0.01508 -0.59320 X17 2.84526 0.00001 0.00000 -0.00625 -0.00693 2.83833 Y17 0.95617 0.00001 0.00000 0.00805 0.00934 0.96551 Z17 -2.56020 -0.00003 0.00000 -0.01348 -0.01555 -2.57575 X18 3.77279 0.00000 0.00000 -0.00294 -0.00360 3.76919 Y18 2.42992 0.00001 0.00000 0.00690 0.00855 2.43847 Z18 1.13669 -0.00001 0.00000 -0.01353 -0.01575 1.12094 X19 5.43071 0.00001 0.00000 -0.00437 -0.00520 5.42551 Y19 3.25703 0.00001 0.00000 0.00868 0.01050 3.26753 Z19 0.25949 0.00001 0.00000 -0.01461 -0.01699 0.24250 X20 4.34160 0.00000 0.00000 -0.00018 -0.00062 4.34098 Y20 1.56504 0.00000 0.00000 0.00627 0.00811 1.57314 Z20 2.91523 0.00001 0.00000 -0.01472 -0.01692 2.89831 X21 1.69527 0.00000 0.00000 -0.00369 -0.00458 1.69069 Y21 4.33867 0.00001 0.00000 0.00506 0.00646 4.34513 Z21 1.68079 -0.00001 0.00000 -0.00975 -0.01196 1.66882 X22 1.96654 0.00000 0.00000 -0.00206 -0.00298 1.96356 Y22 5.38015 0.00001 0.00000 0.00463 0.00617 5.38632 Z22 3.42407 0.00000 0.00000 -0.00971 -0.01200 3.41207 X23 -0.19023 0.00000 0.00000 -0.00364 -0.00416 -0.19439 Y23 0.83692 0.00001 0.00000 0.00513 0.00616 0.84308 Z23 -0.19415 -0.00001 0.00000 -0.00968 -0.01156 -0.20571 X24 -1.86873 0.00000 0.00000 0.00304 0.00318 -1.86555 Y24 -3.36869 0.00000 0.00000 0.00159 0.00248 -3.36621 Z24 1.30551 0.00001 0.00000 -0.00701 -0.00853 1.29698 X25 -0.58963 0.00000 0.00000 0.00286 0.00245 -0.58718 Y25 1.69099 0.00000 0.00000 0.00102 0.00222 1.69321 Z25 3.58677 0.00001 0.00000 -0.00798 -0.00988 3.57689 X26 -5.60822 0.00000 0.00000 -0.00816 -0.00876 -5.61698 Y26 0.99660 -0.00001 0.00000 -0.00164 -0.00140 0.99520 Z26 -1.02989 0.00000 0.00000 0.00611 0.00455 -1.02533 X27 -8.35945 0.00000 0.00000 -0.00975 -0.01005 -8.36950 Y27 -2.07224 -0.00001 0.00000 -0.00537 -0.00562 -2.07786 Z27 -2.93470 0.00001 0.00000 0.01425 0.01305 -2.92165 X28 -8.66495 0.00000 0.00000 -0.00725 -0.00729 -8.67224 Y28 -4.09128 0.00000 0.00000 -0.00578 -0.00609 -4.09738 Z28 -3.20444 0.00001 0.00000 0.01466 0.01361 -3.19083 X29 -10.04978 0.00000 0.00000 -0.00809 -0.00844 -10.05822 Y29 -1.26294 0.00000 0.00000 -0.00855 -0.00898 -1.27193 Z29 -2.08753 0.00001 0.00000 0.02053 0.01940 -2.06814 X30 -8.05499 0.00000 0.00000 -0.01780 -0.01833 -8.07332 Y30 -1.19442 -0.00001 0.00000 -0.00424 -0.00457 -1.19899 Z30 -4.77346 0.00000 0.00000 0.01355 0.01228 -4.76118 X31 -7.88174 -0.00001 0.00000 -0.00106 -0.00177 -7.88351 Y31 3.28888 0.00000 0.00000 -0.00592 -0.00579 3.28309 Z31 2.17048 0.00001 0.00000 0.01440 0.01285 2.18333 X32 -9.42501 0.00000 0.00000 0.00038 -0.00015 -9.42516 Y32 1.92915 0.00000 0.00000 -0.00786 -0.00795 1.92121 Z32 2.06210 0.00000 0.00000 0.01888 0.01750 2.07961 X33 -7.79391 0.00000 0.00000 0.00426 0.00357 -7.79034 Y33 4.02028 0.00000 0.00000 -0.00671 -0.00646 4.01382 Z33 4.09417 0.00000 0.00000 0.01444 0.01284 4.10702 X34 -8.29116 -0.00001 0.00000 -0.00735 -0.00835 -8.29950 Y34 4.85033 0.00001 0.00000 -0.00586 -0.00587 4.84446 Z34 0.88852 -0.00001 0.00000 0.01647 0.01485 0.90337 X35 -3.75553 0.00000 0.00000 -0.00230 -0.00206 -3.75759 Y35 -5.55588 -0.00001 0.00000 0.00153 0.00197 -5.55391 Z35 -1.86438 0.00001 0.00000 -0.00498 -0.00624 -1.87063 X36 1.54958 -0.00001 0.00000 -0.00967 -0.01103 1.53855 Y36 6.68272 0.00001 0.00000 0.00586 0.00709 6.68981 Z36 -0.79777 -0.00003 0.00000 -0.00872 -0.01106 -0.80883 X37 1.41091 0.00002 0.00000 -0.00081 -0.00050 1.41041 Y37 -5.80208 -0.00003 0.00000 0.00656 0.00773 -5.79435 Z37 -1.39228 0.00001 0.00000 -0.01532 -0.01689 -1.40917 X38 3.23347 0.00000 0.00000 0.00415 0.00441 3.23787 Y38 -3.38587 0.00001 0.00000 0.00526 0.00696 -3.37891 Z38 3.25970 0.00003 0.00000 -0.01592 -0.01775 3.24195 X39 -3.06207 0.00000 0.00000 -0.00554 -0.00527 -3.06734 Y39 -6.43357 -0.00001 0.00000 0.00398 0.00442 -6.42915 Z39 -3.30515 -0.00002 0.00000 -0.00804 -0.00929 -3.31445 X40 8.18448 0.00010 0.00000 0.02243 0.02188 8.20636 Y40 -0.11557 0.00001 0.00000 -0.01277 -0.01076 -0.12633 Z40 -2.83124 0.00015 0.00000 0.03225 0.02991 -2.80133 X41 7.55278 -0.00005 0.00000 0.02794 0.02705 7.57983 Y41 1.44752 -0.00017 0.00000 -0.01714 -0.01534 1.43218 Z41 -4.91191 0.00012 0.00000 0.02735 0.02496 -4.88695 X42 6.12214 -0.00005 0.00000 0.03614 0.03532 6.15746 Y42 0.45395 -0.00011 0.00000 -0.02461 -0.02307 0.43087 Z42 -6.00592 -0.00001 0.00000 0.02223 0.01999 -5.98593 X43 6.77303 -0.00013 0.00000 0.01806 0.01696 6.78999 Y43 3.26113 0.00024 0.00000 -0.01793 -0.01621 3.24492 Z43 -4.30001 0.00012 0.00000 0.02233 0.01988 -4.28013 X44 9.18136 0.00030 0.00000 0.03385 0.03283 9.21419 Y44 1.79950 0.00009 0.00000 -0.01232 -0.01037 1.78912 Z44 -6.12802 -0.00023 0.00000 0.03369 0.03117 -6.09684 X45 9.47911 -0.00015 0.00000 0.02352 0.02291 9.50202 Y45 0.69530 -0.00007 0.00000 -0.01393 -0.01168 0.68362 Z45 -1.86328 -0.00014 0.00000 0.03016 0.02770 -1.83558 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.035319 0.001800 NO RMS Displacement 0.011769 0.001200 NO Predicted change in Energy=-2.360899D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343548 1.411408 0.924784 2 6 0 -1.696478 2.064171 0.764278 3 1 0 -1.737850 2.644422 -0.157318 4 1 0 -1.813033 2.761418 1.595756 5 6 0 -2.858875 1.079415 0.770963 6 1 0 -2.643755 0.273109 1.479926 7 6 0 -3.235368 -0.849062 -0.646061 8 1 0 -3.422572 -1.284858 0.340365 9 6 0 -1.983434 -1.494401 -1.215174 10 1 0 -1.790401 -1.232690 -2.251565 11 6 0 -0.812911 -1.699099 -0.378373 12 6 0 0.551252 -2.004233 -0.892899 13 1 0 0.619007 -1.785961 -1.959172 14 6 0 1.620878 -1.198264 -0.157137 15 1 0 2.601361 -1.412269 -0.568828 16 6 0 1.302989 0.278003 -0.313905 17 1 0 1.501978 0.510924 -1.363027 18 6 0 1.994572 1.290383 0.593178 19 1 0 2.871057 1.729101 0.128327 20 1 0 2.297148 0.832471 1.533718 21 6 0 0.894677 2.299342 0.883104 22 1 0 1.039070 2.850319 1.805591 23 8 0 -0.102867 0.446138 -0.108856 24 1 0 -0.987206 -1.781320 0.686331 25 1 0 -0.310724 0.896010 1.892809 26 8 0 -2.972377 0.526636 -0.542583 27 6 0 -4.428949 -1.099558 -1.546070 28 1 0 -4.589153 -2.168239 -1.688517 29 1 0 -5.322581 -0.673074 -1.094411 30 1 0 -4.272216 -0.634477 -2.519510 31 6 0 -4.171775 1.737338 1.155367 32 1 0 -4.987582 1.016658 1.100480 33 1 0 -4.122470 2.124022 2.173340 34 1 0 -4.391908 2.563579 0.478042 35 8 0 -1.988432 -2.939005 -0.989893 36 17 0 0.814168 3.540094 -0.428015 37 1 0 0.746356 -3.066240 -0.745702 38 35 0 1.713409 -1.788043 1.715566 39 1 0 -1.623166 -3.402159 -1.753929 40 8 0 4.342619 -0.066851 -1.482398 41 6 0 4.011074 0.757876 -2.586061 42 1 0 3.258386 0.228009 -3.167618 43 1 0 3.593107 1.717138 -2.264946 44 1 0 4.875940 0.946764 -3.226311 45 1 0 5.028253 0.361756 -0.971347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510722 0.000000 3 H 2.152986 1.089837 0.000000 4 H 2.105260 1.091373 1.758582 0.000000 5 C 2.541801 1.523468 2.137206 2.145508 0.000000 6 H 2.625807 2.148810 3.020655 2.625871 1.095004 7 C 3.992481 3.583876 3.832214 4.481557 2.422546 8 H 4.134222 3.791451 4.304093 4.531995 2.468391 9 C 3.963884 4.082158 4.278929 5.103172 3.366848 10 H 4.378793 4.469163 4.406884 5.545745 3.952611 11 C 3.404964 4.030948 4.446409 4.979322 3.636905 12 C 3.971302 4.934616 5.233647 5.873217 4.889405 13 H 4.412129 5.253776 5.331955 6.263465 5.268745 14 C 3.440918 4.743136 5.103655 5.526615 5.110517 15 H 4.344712 5.686319 5.954397 6.449184 6.149610 16 C 2.351605 3.653722 3.856315 4.418570 4.374964 17 H 3.074235 4.143444 4.062270 4.980806 4.888163 18 C 2.364617 3.775165 4.040747 4.203209 4.861282 19 H 3.327004 4.623752 4.707593 5.015948 5.802344 20 H 2.771144 4.249490 4.735396 4.540735 5.217983 21 C 1.524259 2.604517 2.851624 2.837796 3.948411 22 H 2.181265 3.030773 3.406860 2.861194 4.404604 23 O 1.434603 2.433103 2.740068 3.345280 2.961537 24 H 3.265681 3.911130 4.567538 4.705902 3.419665 25 H 1.097172 2.135063 3.049042 2.413488 2.790206 26 O 3.137950 2.387430 2.481432 3.303154 1.429633 27 C 5.394495 4.776326 4.815395 5.623275 3.547069 28 H 6.137457 5.683051 5.799673 6.541775 4.426077 29 H 5.763071 4.908753 4.973351 5.599077 3.552560 30 H 5.610993 4.969949 4.770130 5.874955 3.970160 31 C 3.848990 2.527225 2.910315 2.608898 1.518004 32 H 4.664092 3.470113 3.846093 3.656125 2.154975 33 H 4.043138 2.806149 3.374788 2.464422 2.157438 34 H 4.232765 2.756208 2.730246 2.817627 2.153773 35 O 5.029684 5.309813 5.650719 6.261882 4.472804 36 Cl 2.775189 3.146944 2.718143 3.406490 4.580800 37 H 4.901811 5.879506 6.255329 6.781925 5.699510 38 Br 3.884958 5.231809 5.921624 5.757408 5.479085 39 H 5.655383 6.018929 6.254875 7.017559 5.290233 40 O 5.471740 6.786715 6.788147 7.440846 7.632370 41 C 5.631685 6.745912 6.519815 7.444596 7.653052 42 H 5.578720 6.586500 6.313742 7.404539 7.325176 43 H 5.075933 6.105435 5.806983 6.724722 7.159015 44 H 6.685098 7.769819 7.486186 8.443203 8.707650 45 H 5.792523 7.150707 7.187027 7.691007 8.109097 6 7 8 9 10 6 H 0.000000 7 C 2.475701 0.000000 8 H 2.081446 1.094531 0.000000 9 C 3.289936 1.519109 2.129490 0.000000 10 H 4.113352 2.193796 3.063462 1.086213 0.000000 11 C 3.270301 2.581185 2.738341 1.453362 2.163763 12 C 4.585265 3.966590 4.222525 2.605460 2.815065 13 H 5.168440 4.178306 4.676893 2.722358 2.489346 14 C 4.799168 4.893273 5.068668 3.768050 4.003078 15 H 5.877851 5.864348 6.093491 4.630859 4.706530 16 C 4.335279 4.687994 5.020113 3.841130 3.950415 17 H 5.032498 4.980567 5.511585 4.023840 3.830071 18 C 4.830656 5.784912 6.003435 5.181668 5.365116 19 H 5.861730 6.673457 6.981309 5.980137 6.013757 20 H 4.972755 6.179621 6.214690 5.594115 5.941490 21 C 4.120961 5.413693 5.637348 5.203728 5.432406 22 H 4.506803 6.161724 6.257223 6.094026 6.413843 23 O 3.001712 3.432011 3.770754 2.919960 3.202723 24 H 2.755835 2.774636 2.509418 2.165760 3.094729 25 H 2.449798 4.247903 4.104859 4.262814 4.888419 26 O 2.064658 1.404428 2.064893 2.348399 2.722666 27 C 3.771973 1.515718 2.146105 2.499188 2.734480 28 H 4.447897 2.158628 2.501526 2.732743 3.004212 29 H 3.833873 2.142066 2.458230 3.440794 3.758785 30 H 4.412605 2.151955 3.053485 2.771153 2.566917 31 C 2.141063 3.288080 3.218571 4.566447 5.108737 32 H 2.488046 3.098641 2.885136 4.548910 5.149538 33 H 2.468461 4.192279 3.933207 5.399119 6.023773 34 H 3.050584 3.774562 3.971025 5.013476 5.350724 35 O 4.104525 2.457830 2.561746 1.462072 2.131324 36 Cl 5.125491 5.975867 6.466880 5.813118 5.734856 37 H 5.253335 4.558501 4.661848 3.184782 3.473423 38 Br 4.825842 5.563215 5.340663 4.726744 5.321957 39 H 5.000702 3.216344 3.479496 2.014842 2.232086 40 O 7.596075 7.664020 8.068718 6.490628 6.290050 41 C 7.813706 7.671817 8.245958 6.548756 6.142585 42 H 7.512454 7.048913 7.696097 5.852812 5.335077 43 H 7.416719 7.472231 8.063459 6.520261 6.138714 44 H 8.896532 8.699196 9.304118 7.553474 7.080978 45 H 8.054582 8.358189 8.709097 7.257308 7.118655 11 12 13 14 15 11 C 0.000000 12 C 1.489558 0.000000 13 H 2.134680 1.090492 0.000000 14 C 2.494617 1.528081 2.143936 0.000000 15 H 3.431588 2.158330 2.449986 1.084728 0.000000 16 C 2.896571 2.471627 2.726661 1.518220 2.146573 17 H 3.348501 2.729637 2.531938 2.095145 2.353311 18 C 4.214603 3.891798 4.227358 2.626021 3.003794 19 H 5.057759 4.512447 4.667445 3.195920 3.229082 20 H 4.442680 4.121105 4.676817 2.727676 3.090648 21 C 4.527109 4.668285 4.984398 3.720580 4.335543 22 H 5.375569 5.575526 5.987068 4.536720 5.123307 23 O 2.275707 2.654602 2.987814 2.382790 3.313322 24 H 1.082004 2.215967 3.094935 2.802409 3.819612 25 H 3.484975 4.112734 4.784884 3.509893 4.457359 26 O 3.105504 4.352468 4.500318 4.921569 5.901406 27 C 3.846907 5.103672 5.111131 6.208002 7.104791 28 H 4.024497 5.204198 5.229180 6.469194 7.316330 29 H 4.680017 6.026151 6.106454 7.026089 7.975682 30 H 4.205316 5.271427 5.056081 6.373949 7.187224 31 C 5.044148 6.364097 6.713090 6.625350 7.666045 32 H 5.195212 6.616497 6.974954 7.082318 8.141151 33 H 5.663980 6.948956 7.405890 7.032408 8.076803 34 H 5.631438 6.868713 7.068789 7.120991 8.112282 35 O 1.814710 2.707988 3.011270 4.092772 4.855349 36 Cl 5.486255 5.569992 5.545213 4.814166 5.266858 37 H 2.106020 1.089767 1.768571 2.144885 2.491575 38 Br 3.282496 2.863814 3.834242 1.965558 2.479540 39 H 2.334327 2.724640 2.771562 4.234468 4.817754 40 O 5.519293 4.298305 4.128916 3.231762 2.382591 41 C 5.846490 4.739875 4.286049 3.929274 3.281166 42 H 5.298028 4.181606 3.533092 3.711965 3.142595 43 H 5.885816 4.998400 4.605483 4.102696 3.695073 44 H 6.890165 5.732026 5.214874 4.961492 4.219119 45 H 6.222374 5.064345 5.002992 3.834944 3.032983 16 17 18 19 20 16 C 0.000000 17 H 1.092935 0.000000 18 C 1.525123 2.162624 0.000000 19 H 2.181764 2.362725 1.084798 0.000000 20 H 2.170138 3.021063 1.088968 1.763077 0.000000 21 C 2.384400 2.934682 1.520468 2.191105 2.131181 22 H 3.343461 3.965753 2.194614 2.725164 2.393404 23 O 1.430645 2.037810 2.367456 3.247534 2.933832 24 H 3.238252 3.956045 4.281943 5.246010 4.282166 25 H 2.802783 3.746285 2.675623 3.732448 2.633244 26 O 4.288691 4.548981 5.152072 6.003480 5.672076 27 C 6.022543 6.148419 7.179820 8.005936 7.645797 28 H 6.526178 6.662262 7.779051 8.610745 8.173628 29 H 6.738836 6.931710 7.761691 8.625615 8.199633 30 H 6.064670 5.999226 7.257172 7.976459 7.857298 31 C 5.853330 6.327549 6.208032 7.117329 6.542850 32 H 6.489791 6.959815 7.005909 7.950526 7.299925 33 H 6.247382 6.836841 6.372603 7.297086 6.579415 34 H 6.187317 6.506982 6.513172 7.319106 6.989610 35 O 4.651833 4.921809 6.021474 6.830539 6.241701 36 Cl 3.300486 3.243948 2.738136 2.796427 3.657711 37 H 3.417638 3.707851 4.725548 5.317291 4.775004 38 Br 2.925020 3.848076 3.288695 4.028620 2.690895 39 H 4.917280 5.023102 6.373138 7.076070 6.641504 40 O 3.274698 2.901261 3.415176 2.825840 3.753624 41 C 3.567449 2.802206 3.802289 3.100132 4.462700 42 H 3.459733 2.534080 4.107244 3.642329 4.836519 43 H 3.335012 2.577058 3.302469 2.499851 4.109987 44 H 4.657824 3.878841 4.796754 3.985625 5.414897 45 H 3.783759 3.551095 3.537415 2.780721 3.735755 21 22 23 24 25 21 C 0.000000 22 H 1.084162 0.000000 23 O 2.326681 3.278600 0.000000 24 H 4.498000 5.177897 2.525063 0.000000 25 H 2.107567 2.376737 2.062099 3.013521 0.000000 26 O 4.486555 5.196647 2.903220 3.282955 3.626565 27 C 6.767156 7.532224 4.813496 4.158607 5.724330 28 H 7.526281 8.310934 5.427436 4.331701 6.365569 29 H 7.169388 7.829107 5.428570 4.816090 6.041872 30 H 6.847033 7.685055 4.935834 4.731169 6.124081 31 C 5.104793 5.367907 4.452131 4.768902 4.019872 32 H 6.024409 6.338773 5.064428 4.899308 4.745034 33 H 5.183359 5.225346 4.917410 5.224248 4.014489 34 H 5.308661 5.598226 4.819116 5.523905 4.630164 35 O 6.265837 7.106108 3.973760 2.269893 5.082520 36 Cl 1.806925 2.348482 3.242743 5.727492 3.693614 37 H 5.609321 6.449841 3.669271 2.589783 4.876329 38 Br 4.250886 4.687989 3.408656 2.890102 3.366403 39 H 6.767613 7.671452 4.452748 2.997738 5.787526 40 O 4.804453 5.498562 4.681038 6.004151 5.828612 41 C 4.911533 5.700678 4.812301 6.491446 6.225536 42 H 5.126977 6.044393 4.549905 6.075803 6.228378 43 H 4.186968 4.937254 4.463674 6.475223 5.762037 44 H 5.879389 6.607960 5.895564 7.558286 7.287623 45 H 4.927441 5.460578 5.203787 6.597455 6.082227 26 27 28 29 30 26 O 0.000000 27 C 2.402726 0.000000 28 H 3.345068 1.089971 0.000000 29 H 2.695788 1.088330 1.768162 0.000000 30 H 2.635527 1.090160 1.772971 1.770779 0.000000 31 C 2.405700 3.925797 4.849269 3.492269 4.374964 32 H 2.645908 3.434337 4.252155 2.790155 4.042563 33 H 3.354191 4.931471 5.792688 4.465670 5.445601 34 H 2.684378 4.185329 5.207974 3.716812 4.384884 35 O 3.630275 3.106287 2.801054 4.032606 3.586955 36 Cl 4.840659 7.089901 7.960516 7.473590 6.904542 37 H 5.174842 5.593944 5.492082 6.533057 5.852003 38 Br 5.693291 6.988622 7.173187 7.657955 7.422553 39 H 4.327026 3.635601 3.213085 4.644194 3.906872 40 O 7.398962 8.832381 9.177956 9.691962 8.695585 41 C 7.279963 8.704346 9.128617 9.559799 8.399761 42 H 6.767747 7.967871 8.337483 8.873733 7.607490 43 H 6.891256 8.532522 9.076222 9.304448 8.213294 44 H 8.305118 9.674275 10.082463 10.544131 9.310675 45 H 8.013807 9.586679 9.970441 10.403161 9.480929 31 32 33 34 35 31 C 0.000000 32 H 1.089923 0.000000 33 H 1.090057 1.767966 0.000000 34 H 1.090827 1.770655 1.771959 0.000000 35 O 5.589034 5.386263 6.339905 6.181421 0.000000 36 Cl 5.533232 6.508789 5.756969 5.373802 7.081595 37 H 7.132772 7.277122 7.691885 7.719726 2.748615 38 Br 6.883133 7.290265 7.040689 7.598880 4.727351 39 H 6.432250 6.244429 7.225555 6.945334 0.965238 40 O 9.094383 9.741556 9.477451 9.330297 6.969508 41 C 9.050782 9.727969 9.522226 9.124659 7.225563 42 H 8.727747 9.318510 9.305790 8.790491 6.503965 43 H 8.484830 9.243646 8.910334 8.485335 7.379634 44 H 10.083911 10.771030 10.559998 10.110853 8.198803 45 H 9.542308 10.248820 9.835159 9.782034 7.754304 36 37 38 39 40 36 Cl 0.000000 37 H 6.614316 0.000000 38 Br 5.813142 2.937144 0.000000 39 H 7.476197 2.596921 5.076957 0.000000 40 O 5.154779 4.740482 4.483550 6.840220 0.000000 41 C 4.755850 5.354360 5.501360 7.052872 1.417099 42 H 4.944648 4.798755 5.504262 6.245493 2.025456 43 H 3.797365 5.769991 5.627080 7.326516 2.087287 44 H 5.572595 6.269855 6.473246 7.957350 2.086403 45 H 5.306181 5.489691 4.778004 7.682503 0.956540 41 42 43 44 45 41 C 0.000000 42 H 1.088810 0.000000 43 H 1.094530 1.773235 0.000000 44 H 1.092516 1.771027 1.778584 0.000000 45 H 1.949067 2.823813 2.360107 2.334586 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.337713 1.402048 -0.926808 2 6 0 1.690501 2.056835 -0.773518 3 1 0 1.733643 2.642646 0.144473 4 1 0 1.804474 2.749167 -1.609450 5 6 0 2.853673 1.072979 -0.777116 6 1 0 2.637484 0.262258 -1.480697 7 6 0 3.235163 -0.846650 0.650546 8 1 0 3.420324 -1.288216 -0.333697 9 6 0 1.985136 -1.489550 1.226569 10 1 0 1.794408 -1.221769 2.261835 11 6 0 0.812751 -1.700200 0.393862 12 6 0 -0.549912 -2.003319 0.913529 13 1 0 -0.615254 -1.778698 1.978633 14 6 0 -1.621972 -1.202633 0.175544 15 1 0 -2.601280 -1.414939 0.590897 16 6 0 -1.304896 0.274800 0.322668 17 1 0 -1.501525 0.513863 1.370854 18 6 0 -1.999496 1.281164 -0.588794 19 1 0 -2.875204 1.721971 -0.124456 20 1 0 -2.303985 0.817369 -1.525828 21 6 0 -0.901124 2.289234 -0.887450 22 1 0 -1.048201 2.834544 -1.812876 23 8 0 0.100322 0.442815 0.113193 24 1 0 0.984526 -1.788679 -0.670749 25 1 0 0.302955 0.880816 -1.891637 26 8 0 2.970811 0.528192 0.539447 27 6 0 4.431128 -1.090787 1.549137 28 1 0 4.592540 -2.158466 1.697610 29 1 0 5.323315 -0.666316 1.092752 30 1 0 4.276384 -0.619990 2.520144 31 6 0 4.165105 1.729621 -1.168658 32 1 0 4.981625 1.009932 -1.111427 33 1 0 4.113016 2.110143 -2.188811 34 1 0 4.386214 2.560092 -0.496845 35 8 0 1.990754 -2.935477 1.009957 36 17 0 -0.818433 3.537905 0.415992 37 1 0 -0.744516 -3.066346 0.773189 38 35 0 -1.718573 -1.803727 -1.693352 39 1 0 1.627718 -3.394322 1.777648 40 8 0 -4.341400 -0.065436 1.500602 41 6 0 -4.007843 0.766170 2.598482 42 1 0 -3.253317 0.240403 3.181379 43 1 0 -3.591431 1.723816 2.270595 44 1 0 -4.871304 0.958215 3.239688 45 1 0 -5.028618 0.359548 0.988656 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2740223 0.1911393 0.1496919 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2471.7539994941 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2471.7103482823 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.41D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001305 0.000309 0.000332 Ang= -0.16 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25439232. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 2909. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1630 775. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 2909. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1630 775. Error on total polarization charges = 0.01651 SCF Done: E(RwB97XD) = -3883.72254000 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000000959 0.000002912 -0.000004092 2 6 0.000002533 0.000000808 -0.000006261 3 1 0.000000133 0.000000226 -0.000005395 4 1 -0.000000150 0.000004453 -0.000000254 5 6 -0.000003239 0.000000398 -0.000000644 6 1 -0.000000958 -0.000002832 0.000001367 7 6 0.000008630 0.000001105 0.000003786 8 1 -0.000002016 -0.000007310 0.000018856 9 6 0.000004618 -0.000007209 0.000003307 10 1 0.000003852 -0.000003412 -0.000007613 11 6 0.000008706 -0.000002160 0.000005707 12 6 0.000002330 -0.000001927 0.000002848 13 1 -0.000001813 -0.000001477 0.000000633 14 6 0.000001906 0.000002558 0.000003636 15 1 -0.000000217 -0.000001490 0.000001837 16 6 0.000000175 0.000000124 -0.000000096 17 1 -0.000007756 -0.000003816 0.000006080 18 6 -0.000004262 0.000006895 -0.000001663 19 1 0.000001699 -0.000001596 -0.000012436 20 1 -0.000000620 0.000001735 0.000000781 21 6 -0.000002045 0.000002024 -0.000005767 22 1 -0.000000732 0.000001100 -0.000005762 23 8 -0.000000678 -0.000000743 -0.000000099 24 1 0.000000022 0.000001041 0.000007612 25 1 0.000000839 0.000002190 -0.000002831 26 8 0.000003228 -0.000002372 -0.000005647 27 6 -0.000010642 -0.000018017 0.000005508 28 1 -0.000003736 -0.000007478 0.000002731 29 1 -0.000010357 -0.000002693 0.000006534 30 1 0.000002747 0.000003305 -0.000016427 31 6 0.000002804 -0.000000975 -0.000005498 32 1 -0.000004116 -0.000005279 -0.000002041 33 1 -0.000000799 0.000004976 0.000004676 34 1 -0.000000098 0.000002948 -0.000005595 35 8 -0.000001741 0.000000963 0.000018383 36 17 -0.000005588 -0.000001467 -0.000011942 37 1 0.000001020 0.000000057 0.000001553 38 35 0.000006165 0.000015959 0.000009161 39 1 0.000005864 -0.000004564 -0.000002131 40 8 -0.000138656 -0.000123953 -0.000157903 41 6 -0.000014941 0.000119249 -0.000106131 42 1 0.000104051 0.000098249 0.000050755 43 1 0.000091288 -0.000180247 -0.000086351 44 1 -0.000195816 -0.000038786 0.000132764 45 1 0.000159326 0.000146526 0.000164066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195816 RMS 0.000046465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 7 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03261 0.00005 0.00007 0.00032 0.00063 Eigenvalues --- 0.00092 0.00111 0.00122 0.00151 0.00191 Eigenvalues --- 0.00204 0.00224 0.00229 0.00247 0.00383 Eigenvalues --- 0.00507 0.00613 0.00706 0.00793 0.00898 Eigenvalues --- 0.01078 0.01193 0.01406 0.01623 0.01829 Eigenvalues --- 0.02028 0.02309 0.02349 0.02512 0.02843 Eigenvalues --- 0.03200 0.03290 0.03571 0.04016 0.04158 Eigenvalues --- 0.04386 0.04545 0.04907 0.04948 0.04996 Eigenvalues --- 0.05190 0.05254 0.05397 0.05594 0.05871 Eigenvalues --- 0.05993 0.06149 0.06268 0.06426 0.06488 Eigenvalues --- 0.06757 0.07216 0.07471 0.07805 0.08814 Eigenvalues --- 0.08989 0.09492 0.09546 0.09757 0.10353 Eigenvalues --- 0.10514 0.10760 0.10856 0.11347 0.11554 Eigenvalues --- 0.12578 0.12959 0.13606 0.13640 0.13873 Eigenvalues --- 0.13996 0.14737 0.15736 0.16810 0.17420 Eigenvalues --- 0.17581 0.18389 0.18854 0.19284 0.19408 Eigenvalues --- 0.21103 0.22461 0.24358 0.25684 0.25887 Eigenvalues --- 0.27265 0.30591 0.31901 0.34783 0.36260 Eigenvalues --- 0.36900 0.40009 0.43896 0.45196 0.48186 Eigenvalues --- 0.51292 0.52767 0.56140 0.58340 0.60025 Eigenvalues --- 0.64023 0.67018 0.67795 0.69322 0.72375 Eigenvalues --- 0.74632 0.75194 0.76043 0.76637 0.78402 Eigenvalues --- 0.80193 0.81392 0.82586 0.83364 0.84333 Eigenvalues --- 0.84840 0.85934 0.86300 0.86914 0.87232 Eigenvalues --- 0.88000 0.89484 0.91523 0.93515 0.93843 Eigenvalues --- 0.94885 1.09600 1.10412 1.15233 Eigenvectors required to have negative eigenvalues: Y11 X35 Z35 X11 Y9 1 0.62734 -0.43431 -0.21454 0.21202 -0.19191 X37 Y23 Y24 Y12 X39 1 -0.18440 -0.18302 0.17998 0.14042 -0.13440 RFO step: Lambda0=7.740693503D-12 Lambda=-5.57890033D-06. Linear search not attempted -- option 19 set. TrRot= 0.001315 -0.002897 -0.003538 -1.156595 0.000927 1.156505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.64921 0.00000 0.00000 -0.00430 -0.00210 -0.65131 Y1 2.66718 0.00000 0.00000 -0.00299 -0.00730 2.65987 Z1 1.74759 0.00000 0.00000 -0.01113 -0.01216 1.73543 X2 -3.20588 0.00000 0.00000 -0.00046 0.00174 -3.20414 Y2 3.90072 0.00000 0.00000 0.00354 -0.00028 3.90044 Z2 1.44428 -0.00001 0.00000 -0.01693 -0.01595 1.42832 X3 -3.28406 0.00000 0.00000 0.00331 0.00496 -3.27910 Y3 4.99723 0.00000 0.00000 -0.00567 -0.00800 4.98923 Z3 -0.29729 -0.00001 0.00000 -0.02291 -0.02099 -0.31828 X4 -3.42614 0.00000 0.00000 0.00494 0.00785 -3.41829 Y4 5.21832 0.00000 0.00000 0.01320 0.00807 5.22639 Z4 3.01554 0.00000 0.00000 -0.02422 -0.02204 2.99350 X5 -5.40249 0.00000 0.00000 -0.00834 -0.00630 -5.40879 Y5 2.03980 0.00000 0.00000 0.01301 0.00937 2.04916 Z5 1.45691 0.00000 0.00000 -0.00501 -0.00478 1.45213 X6 -4.99597 0.00000 0.00000 -0.01719 -0.01478 -5.01075 Y6 0.51610 0.00000 0.00000 0.02286 0.01804 0.53414 Z6 2.79665 0.00000 0.00000 0.00880 0.00759 2.80425 X7 -6.11396 0.00001 0.00000 -0.00724 -0.00652 -6.12048 Y7 -1.60450 0.00000 0.00000 -0.01018 -0.01151 -1.61600 Z7 -1.22088 0.00000 0.00000 0.02439 0.02177 -1.19911 X8 -6.46772 0.00000 0.00000 0.01571 0.01705 -6.45067 Y8 -2.42803 -0.00001 0.00000 -0.00030 -0.00318 -2.43121 Z8 0.64320 0.00002 0.00000 0.03309 0.02990 0.67310 X9 -3.74815 0.00000 0.00000 -0.01478 -0.01458 -3.76272 Y9 -2.82401 -0.00001 0.00000 -0.00799 -0.00860 -2.83261 Z9 -2.29635 0.00000 0.00000 0.00614 0.00161 -2.29474 X10 -3.38337 0.00000 0.00000 -0.03049 -0.03097 -3.41434 Y10 -2.32945 0.00000 0.00000 -0.00858 -0.00756 -2.33700 Z10 -4.25484 -0.00001 0.00000 0.00306 -0.00119 -4.25603 X11 -1.53618 0.00001 0.00000 -0.00287 -0.00212 -1.53829 Y11 -3.21083 0.00000 0.00000 -0.00398 -0.00612 -3.21695 Z11 -0.71502 0.00001 0.00000 -0.00960 -0.01529 -0.73031 X12 1.04172 0.00000 0.00000 -0.00764 -0.00730 1.03441 Y12 -3.78745 0.00000 0.00000 0.00395 0.00241 -3.78504 Z12 -1.68733 0.00000 0.00000 -0.02681 -0.03395 -1.72128 X13 1.16975 0.00000 0.00000 -0.01948 -0.01986 1.14989 Y13 -3.37498 0.00000 0.00000 0.01553 0.01570 -3.35928 Z13 -3.70230 0.00000 0.00000 -0.02523 -0.03205 -3.73435 X14 3.06302 0.00000 0.00000 -0.00195 -0.00096 3.06206 Y14 -2.26439 0.00000 0.00000 -0.00198 -0.00487 -2.26926 Z14 -0.29695 0.00000 0.00000 -0.02853 -0.03513 -0.33208 X15 4.91586 0.00000 0.00000 -0.00486 -0.00420 4.91166 Y15 -2.66880 0.00000 0.00000 0.00185 -0.00054 -2.66935 Z15 -1.07493 0.00000 0.00000 -0.03748 -0.04511 -1.12004 X16 2.46229 0.00000 0.00000 -0.00281 -0.00168 2.46062 Y16 0.52535 0.00000 0.00000 -0.00033 -0.00294 0.52241 Z16 -0.59320 0.00000 0.00000 -0.01332 -0.01733 -0.61053 X17 2.83833 -0.00001 0.00000 -0.00277 -0.00233 2.83600 Y17 0.96551 0.00000 0.00000 0.01042 0.00946 0.97497 Z17 -2.57575 0.00001 0.00000 -0.01110 -0.01487 -2.59061 X18 3.76919 0.00000 0.00000 -0.00367 -0.00172 3.76747 Y18 2.43847 0.00001 0.00000 -0.00867 -0.01286 2.42561 Z18 1.12094 0.00000 0.00000 -0.00364 -0.00652 1.11443 X19 5.42551 0.00000 0.00000 0.00055 0.00225 5.42776 Y19 3.26753 0.00000 0.00000 -0.00892 -0.01252 3.25501 Z19 0.24250 -0.00001 0.00000 0.00417 0.00137 0.24387 X20 4.34098 0.00000 0.00000 -0.01100 -0.00847 4.33251 Y20 1.57314 0.00000 0.00000 -0.01569 -0.02143 1.55171 Z20 2.89831 0.00000 0.00000 -0.00465 -0.00848 2.88983 X21 1.69069 0.00000 0.00000 -0.00143 0.00090 1.69159 Y21 4.34513 0.00000 0.00000 -0.00662 -0.01108 4.33404 Z21 1.66882 -0.00001 0.00000 -0.00385 -0.00433 1.66449 X22 1.96356 0.00000 0.00000 -0.00312 -0.00004 1.96352 Y22 5.38632 0.00000 0.00000 -0.01043 -0.01640 5.36992 Z22 3.41207 -0.00001 0.00000 -0.00132 -0.00102 3.41105 X23 -0.19439 0.00000 0.00000 -0.00297 -0.00166 -0.19605 Y23 0.84308 0.00000 0.00000 -0.00288 -0.00558 0.83750 Z23 -0.20571 0.00000 0.00000 -0.01100 -0.01375 -0.21946 X24 -1.86555 0.00000 0.00000 0.01031 0.01180 -1.85375 Y24 -3.36621 0.00000 0.00000 -0.00447 -0.00830 -3.37450 Z24 1.29698 0.00001 0.00000 -0.00746 -0.01317 1.28381 X25 -0.58718 0.00000 0.00000 -0.01071 -0.00791 -0.59509 Y25 1.69321 0.00000 0.00000 -0.00410 -0.00997 1.68324 Z25 3.57689 0.00000 0.00000 -0.01151 -0.01339 3.56350 X26 -5.61698 0.00000 0.00000 -0.00952 -0.00849 -5.62547 Y26 0.99520 0.00000 0.00000 -0.00817 -0.00969 0.98550 Z26 -1.02533 -0.00001 0.00000 0.00416 0.00356 -1.02177 X27 -8.36950 -0.00001 0.00000 -0.02533 -0.02528 -8.39478 Y27 -2.07786 -0.00002 0.00000 -0.02665 -0.02635 -2.10422 Z27 -2.92165 0.00001 0.00000 0.05278 0.05059 -2.87106 X28 -8.67224 0.00000 0.00000 -0.02300 -0.02323 -8.69547 Y28 -4.09738 -0.00001 0.00000 -0.02914 -0.02860 -4.12598 Z28 -3.19083 0.00000 0.00000 0.06893 0.06514 -3.12570 X29 -10.05822 -0.00001 0.00000 -0.01783 -0.01738 -10.07560 Y29 -1.27193 0.00000 0.00000 -0.02627 -0.02656 -1.29848 Z29 -2.06814 0.00001 0.00000 0.06737 0.06650 -2.00164 X30 -8.07332 0.00000 0.00000 -0.04908 -0.04964 -8.12296 Y30 -1.19899 0.00000 0.00000 -0.03718 -0.03534 -1.23433 Z30 -4.76118 -0.00002 0.00000 0.04395 0.04239 -4.71879 X31 -7.88351 0.00000 0.00000 -0.00357 -0.00115 -7.88466 Y31 3.28309 0.00000 0.00000 0.03173 0.02771 3.31080 Z31 2.18333 -0.00001 0.00000 -0.02059 -0.01837 2.16496 X32 -9.42516 0.00000 0.00000 -0.01014 -0.00788 -9.43304 Y32 1.92121 -0.00001 0.00000 0.03850 0.03470 1.95591 Z32 2.07961 0.00000 0.00000 -0.01030 -0.00865 2.07096 X33 -7.79034 0.00000 0.00000 -0.00309 0.00011 -7.79023 Y33 4.01382 0.00000 0.00000 0.04981 0.04415 4.05797 Z33 4.10702 0.00000 0.00000 -0.02751 -0.02469 4.08233 X34 -8.29950 0.00000 0.00000 0.00622 0.00830 -8.29121 Y34 4.84446 0.00000 0.00000 0.02159 0.01871 4.86317 Z34 0.90337 -0.00001 0.00000 -0.03613 -0.03244 0.87092 X35 -3.75759 0.00000 0.00000 -0.00642 -0.00630 -3.76389 Y35 -5.55391 0.00000 0.00000 -0.00774 -0.00872 -5.56263 Z35 -1.87063 0.00002 0.00000 0.00793 0.00108 -1.86955 X36 1.53855 -0.00001 0.00000 0.00730 0.00891 1.54747 Y36 6.68981 0.00000 0.00000 -0.00138 -0.00373 6.68608 Z36 -0.80883 -0.00001 0.00000 0.00051 0.00208 -0.80676 X37 1.41041 0.00000 0.00000 -0.00377 -0.00352 1.40689 Y37 -5.79435 0.00000 0.00000 0.00269 0.00090 -5.79345 Z37 -1.40917 0.00000 0.00000 -0.04075 -0.04973 -1.45890 X38 3.23787 0.00001 0.00000 0.01385 0.01605 3.25392 Y38 -3.37891 0.00002 0.00000 -0.01924 -0.02515 -3.40406 Z38 3.24195 0.00001 0.00000 -0.03464 -0.04228 3.19967 X39 -3.06734 0.00001 0.00000 -0.01697 -0.01748 -3.08481 Y39 -6.42915 0.00000 0.00000 -0.00746 -0.00727 -6.43641 Z39 -3.31445 0.00000 0.00000 0.00266 -0.00519 -3.31963 X40 8.20636 -0.00014 0.00000 0.02803 0.02830 8.23466 Y40 -0.12633 -0.00012 0.00000 0.01210 0.01081 -0.11552 Z40 -2.80133 -0.00016 0.00000 0.03327 0.02656 -2.77477 X41 7.57983 -0.00001 0.00000 0.04452 0.04416 7.62399 Y41 1.43218 0.00012 0.00000 0.02285 0.02338 1.45556 Z41 -4.88695 -0.00011 0.00000 0.03654 0.03140 -4.85555 X42 6.15746 0.00010 0.00000 0.04949 0.04862 6.20608 Y42 0.43087 0.00010 0.00000 0.03190 0.03350 0.46437 Z42 -5.98593 0.00005 0.00000 0.02345 0.01799 -5.96794 X43 6.78999 0.00009 0.00000 0.04555 0.04557 6.83556 Y43 3.24492 -0.00018 0.00000 0.02103 0.02112 3.26604 Z43 -4.28013 -0.00009 0.00000 0.03912 0.03580 -4.24433 X44 9.21419 -0.00020 0.00000 0.05234 0.05156 9.26575 Y44 1.78912 -0.00004 0.00000 0.02424 0.02564 1.81477 Z44 -6.09684 0.00013 0.00000 0.04882 0.04337 -6.05348 X45 9.50202 0.00016 0.00000 -0.00501 -0.00429 9.49773 Y45 0.68362 0.00015 0.00000 0.02905 0.02680 0.71042 Z45 -1.83558 0.00016 0.00000 0.07063 0.06415 -1.77143 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.066495 0.001800 NO RMS Displacement 0.022862 0.001200 NO Predicted change in Energy=-2.128034D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344657 1.407545 0.918349 2 6 0 -1.695556 2.064023 0.755836 3 1 0 -1.735226 2.640187 -0.168425 4 1 0 -1.808880 2.765687 1.584094 5 6 0 -2.862208 1.084371 0.768432 6 1 0 -2.651577 0.282654 1.483943 7 6 0 -3.238817 -0.855152 -0.634540 8 1 0 -3.413548 -1.286543 0.356187 9 6 0 -1.991148 -1.498953 -1.214324 10 1 0 -1.806790 -1.236688 -2.252192 11 6 0 -0.814030 -1.702338 -0.386463 12 6 0 0.547387 -2.002956 -0.910864 13 1 0 0.608496 -1.777655 -1.976131 14 6 0 1.620370 -1.200842 -0.175728 15 1 0 2.599137 -1.412557 -0.592701 16 6 0 1.302103 0.276449 -0.323076 17 1 0 1.500745 0.515931 -1.370894 18 6 0 1.993660 1.283578 0.589729 19 1 0 2.872249 1.722477 0.129052 20 1 0 2.292667 0.821129 1.529231 21 6 0 0.895153 2.293476 0.880811 22 1 0 1.039047 2.841641 1.805050 23 8 0 -0.103746 0.443185 -0.116132 24 1 0 -0.980960 -1.785710 0.679362 25 1 0 -0.314909 0.890733 1.885724 26 8 0 -2.976872 0.521507 -0.540697 27 6 0 -4.442326 -1.113504 -1.519297 28 1 0 -4.601445 -2.183375 -1.654048 29 1 0 -5.331778 -0.687127 -1.059224 30 1 0 -4.298483 -0.653179 -2.497076 31 6 0 -4.172384 1.752002 1.145648 32 1 0 -4.991752 1.035021 1.095903 33 1 0 -4.122410 2.147387 2.160275 34 1 0 -4.387517 2.573478 0.460873 35 8 0 -1.991766 -2.943618 -0.989323 36 17 0 0.818885 3.538121 -0.426916 37 1 0 0.744496 -3.065763 -0.772016 38 35 0 1.721902 -1.801351 1.693193 39 1 0 -1.632413 -3.406004 -1.756674 40 8 0 4.357595 -0.061132 -1.468344 41 6 0 4.034441 0.770249 -2.569447 42 1 0 3.284115 0.245736 -3.158099 43 1 0 3.617224 1.728313 -2.246001 44 1 0 4.903223 0.960333 -3.203363 45 1 0 5.025980 0.375937 -0.937399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510729 0.000000 3 H 2.152711 1.089861 0.000000 4 H 2.105164 1.091415 1.758550 0.000000 5 C 2.542632 1.523468 2.137371 2.145140 0.000000 6 H 2.628147 2.148812 3.021255 2.624047 1.095021 7 C 3.988411 3.582790 3.833464 4.480796 2.423204 8 H 4.122163 3.786491 4.302464 4.528056 2.468837 9 C 3.963200 4.082120 4.276901 5.104069 3.370999 10 H 4.379741 4.467136 4.401973 5.544015 3.952897 11 C 3.405028 4.033288 4.444509 4.983579 3.646171 12 C 3.971559 4.934471 5.226884 5.875097 4.896628 13 H 4.408175 5.246979 5.317721 6.257864 5.269688 14 C 3.444128 4.745790 5.100351 5.530830 5.119291 15 H 4.347663 5.687666 5.949071 6.451881 6.157404 16 C 2.352091 3.653140 3.851823 4.417218 4.380139 17 H 3.072640 4.139554 4.053381 4.974633 4.892362 18 C 2.364548 3.774520 4.039774 4.200562 4.863237 19 H 3.327260 4.623240 4.707388 5.011826 5.805169 20 H 2.769935 4.248394 4.734441 4.539494 5.217361 21 C 1.524274 2.603851 2.853067 2.833616 3.948712 22 H 2.181171 3.030445 3.410539 2.857495 4.402541 23 O 1.434635 2.433373 2.737020 3.345484 2.966932 24 H 3.264793 3.916241 4.569051 4.713726 3.432841 25 H 1.097176 2.135286 3.049167 2.416275 2.788292 26 O 3.137265 2.387913 2.483763 3.303830 1.429610 27 C 5.393394 4.776783 4.821146 5.622651 3.544169 28 H 6.134507 5.682616 5.804226 6.540428 4.423972 29 H 5.759325 4.907686 4.979933 5.596416 3.546450 30 H 5.616444 4.973917 4.779034 5.877305 3.968061 31 C 3.849910 2.526656 2.907817 2.608821 1.518085 32 H 4.665382 3.469783 3.844482 3.655709 2.155140 33 H 4.044893 2.805177 3.371104 2.463067 2.157623 34 H 4.232423 2.755577 2.726742 2.819209 2.153741 35 O 5.028400 5.311289 5.649652 6.265149 4.480187 36 Cl 2.775414 3.145517 2.719666 3.397935 4.582596 37 H 4.904495 5.882423 6.250697 6.787989 5.710071 38 Br 3.894620 5.243928 5.928289 5.773747 5.495147 39 H 5.655468 6.019792 6.252162 7.020088 5.296416 40 O 5.473983 6.789985 6.790388 7.438662 7.644665 41 C 5.634480 6.750127 6.523084 7.441644 7.668368 42 H 5.579894 6.589550 6.313899 7.401158 7.341542 43 H 5.080600 6.111412 5.813480 6.722229 7.175270 44 H 6.687956 7.774141 7.490111 8.439868 8.723099 45 H 5.775098 7.134124 7.171614 7.667081 8.101559 6 7 8 9 10 6 H 0.000000 7 C 2.475363 0.000000 8 H 2.077212 1.094610 0.000000 9 C 3.300141 1.518982 2.129518 0.000000 10 H 4.120773 2.193871 3.063952 1.086251 0.000000 11 C 3.288645 2.580476 2.735307 1.453384 2.164105 12 C 4.603529 3.965999 4.219914 2.605814 2.815756 13 H 5.181221 4.177642 4.675226 2.723265 2.490474 14 C 4.817136 4.893027 5.062668 3.769697 4.007296 15 H 5.895437 5.864653 6.088403 4.632990 4.711373 16 C 4.347061 4.690147 5.014150 3.846021 3.959329 17 H 5.044431 4.988540 5.511987 4.034550 3.845536 18 C 4.835256 5.783755 5.991491 5.184186 5.373238 19 H 5.866981 6.676254 6.972592 5.986226 6.026640 20 H 4.973687 6.171640 6.195095 5.591149 5.944689 21 C 4.121464 5.412934 5.626426 5.206039 5.438590 22 H 4.502470 6.157760 6.242332 6.094215 6.418160 23 O 3.012881 3.432651 3.764284 2.922364 3.207037 24 H 2.777848 2.773120 2.504215 2.165354 3.094743 25 H 2.447694 4.236637 4.084309 4.258014 4.886101 26 O 2.064470 1.404497 2.064978 2.346845 2.718373 27 C 3.765035 1.515907 2.146106 2.499971 2.738313 28 H 4.441877 2.158779 2.501290 2.734125 3.010662 29 H 3.819902 2.142213 2.458108 3.441356 3.761746 30 H 4.408695 2.152376 3.053747 2.772108 2.570795 31 C 2.141561 3.292092 3.229836 4.571211 5.106233 32 H 2.488584 3.104830 2.903028 4.556512 5.149212 33 H 2.469414 4.196066 3.943234 5.406107 6.023614 34 H 3.050907 3.778220 3.982379 5.013339 5.342120 35 O 4.118401 2.458190 2.564714 1.462082 2.131353 36 Cl 5.127724 5.984054 6.465611 5.821375 5.746703 37 H 5.275846 4.557684 4.661308 3.183438 3.470662 38 Br 4.849142 5.560789 5.331553 4.725658 5.323212 39 H 5.014627 3.216607 3.482634 2.014864 2.232012 40 O 7.613322 7.683175 8.075965 6.514476 6.324239 41 C 7.833935 7.699745 8.262098 6.579769 6.184531 42 H 7.535406 7.080180 7.717304 5.886476 5.379179 43 H 7.436415 7.501759 8.080377 6.552361 6.181521 44 H 8.916562 8.728554 9.321348 7.585296 7.124318 45 H 8.050868 8.361470 8.698439 7.268562 7.142548 11 12 13 14 15 11 C 0.000000 12 C 1.489572 0.000000 13 H 2.134549 1.090545 0.000000 14 C 2.494436 1.528105 2.144307 0.000000 15 H 3.431649 2.158582 2.451495 1.084746 0.000000 16 C 2.897867 2.471999 2.726357 1.518352 2.146564 17 H 3.353805 2.732272 2.534355 2.095243 2.351833 18 C 4.213285 3.891631 4.227702 2.626331 3.005643 19 H 5.058040 4.512789 4.669828 3.194665 3.228616 20 H 4.437267 4.120136 4.677357 2.728962 3.096106 21 C 4.527010 4.668016 4.981806 3.721891 4.336990 22 H 5.374418 5.575665 5.985031 4.539062 5.126528 23 O 2.276148 2.653145 2.983121 2.383055 3.313076 24 H 1.082035 2.216272 3.094847 2.800030 3.817654 25 H 3.483672 4.115568 4.784025 3.517041 4.465355 26 O 3.105987 4.350901 4.494605 4.922837 5.902134 27 C 3.846371 5.104758 5.114743 6.210402 7.108461 28 H 4.022770 5.205319 5.235631 6.470068 7.319084 29 H 4.679028 6.026442 6.108750 7.026865 7.977676 30 H 4.206760 5.274507 5.061055 6.381334 7.195864 31 C 5.055528 6.372220 6.712734 6.634857 7.673968 32 H 5.209981 6.628611 6.979349 7.094807 8.152522 33 H 5.679051 6.961626 7.409269 7.046067 8.088960 34 H 5.636523 6.868675 7.059143 7.123585 8.112449 35 O 1.814189 2.708930 3.015730 4.092278 4.855703 36 Cl 5.489121 5.568792 5.540920 4.812820 5.263648 37 H 2.106320 1.089812 1.768505 2.144912 2.490972 38 Br 3.281117 2.863782 3.834602 1.965651 2.479116 39 H 2.334461 2.726805 2.778733 4.235886 4.820237 40 O 5.532606 4.312673 4.154521 3.234532 2.384382 41 C 5.864024 4.754062 4.310561 3.929736 3.276013 42 H 5.317119 4.194802 3.556697 3.708797 3.130559 43 H 5.904512 5.012869 4.627859 4.105290 3.692556 44 H 6.907368 5.745428 5.239022 4.961287 4.213665 45 H 6.223221 5.071256 5.023056 3.829433 3.034320 16 17 18 19 20 16 C 0.000000 17 H 1.093039 0.000000 18 C 1.525049 2.162473 0.000000 19 H 2.181921 2.363603 1.084792 0.000000 20 H 2.170008 3.021757 1.089004 1.763191 0.000000 21 C 2.383978 2.931993 1.520310 2.190911 2.131033 22 H 3.343401 3.963422 2.194505 2.724357 2.393764 23 O 1.430747 2.038164 2.367195 3.248577 2.931358 24 H 3.235701 3.957268 4.275153 5.239985 4.270190 25 H 2.805507 3.747351 2.676457 3.733051 2.632752 26 O 4.291508 4.553934 5.154106 6.008586 5.669429 27 C 6.030040 6.164185 7.184422 8.016412 7.641758 28 H 6.532541 6.678559 7.781370 8.619236 8.166339 29 H 6.743795 6.944628 7.763039 8.632743 8.191893 30 H 6.079231 6.022138 7.271208 7.997480 7.863078 31 C 5.856997 6.328131 6.208750 7.117668 6.542977 32 H 6.496271 6.964701 7.008136 7.952981 7.300430 33 H 6.252422 6.837446 6.373311 7.296003 6.581063 34 H 6.185685 6.500808 6.511519 7.317002 6.988346 35 O 4.654277 4.930691 6.020484 6.832412 6.234806 36 Cl 3.298907 3.238774 2.737997 2.796778 3.657949 37 H 3.418019 3.709327 4.725625 5.316626 4.774988 38 Br 2.925547 3.848031 3.287594 4.023332 2.688877 39 H 4.922098 5.034588 6.375437 7.081615 6.638681 40 O 3.280493 2.916177 3.410586 2.817657 3.745366 41 C 3.571511 2.814395 3.795877 3.088580 4.453709 42 H 3.459288 2.539196 4.097390 3.627087 4.825464 43 H 3.341457 2.591363 3.297743 2.489156 4.102415 44 H 4.661740 3.890024 4.791407 3.976268 5.406646 45 H 3.775520 3.554547 3.514384 2.754823 3.708565 21 22 23 24 25 21 C 0.000000 22 H 1.084162 0.000000 23 O 2.327074 3.278644 0.000000 24 H 4.494457 5.173005 2.523943 0.000000 25 H 2.107555 2.376078 2.062115 3.010363 0.000000 26 O 4.489225 5.197419 2.905382 3.285645 3.620760 27 C 6.771759 7.532590 4.818239 4.155361 5.713730 28 H 7.528632 8.308508 5.430773 4.325604 6.352521 29 H 7.170941 7.825835 5.431330 4.812399 6.027549 30 H 6.860521 7.694887 4.946385 4.730576 6.120578 31 C 5.103260 5.364806 4.456333 4.787277 4.021146 32 H 6.023754 6.335401 5.070690 4.921025 4.745260 33 H 5.180184 5.220040 4.923006 5.247005 4.018908 34 H 5.306727 5.596993 4.818898 5.536686 4.631196 35 O 6.265689 7.103772 3.974609 2.268698 5.077401 36 Cl 1.806961 2.348452 3.244451 5.727693 3.693570 37 H 5.610346 6.451779 3.669117 2.592727 4.882601 38 Br 4.255713 4.694270 3.412417 2.886791 3.381269 39 H 6.769711 7.671743 4.454712 2.997335 5.784880 40 O 4.801168 5.491262 4.688963 6.007244 5.829932 41 C 4.907100 5.692035 4.821858 6.499380 6.227351 42 H 5.119880 6.034227 4.557428 6.086358 6.229699 43 H 4.184021 4.929250 4.475881 6.484551 5.764925 44 H 5.875574 6.599649 5.904928 7.565707 7.289208 45 H 4.903731 5.431054 5.195488 6.585588 6.063014 26 27 28 29 30 26 O 0.000000 27 C 2.403845 0.000000 28 H 3.345919 1.090001 0.000000 29 H 2.697267 1.088389 1.768039 0.000000 30 H 2.637036 1.090248 1.773128 1.770952 0.000000 31 C 2.405645 3.922490 4.848668 3.486403 4.366947 32 H 2.646110 3.428893 4.251194 2.779566 4.029906 33 H 3.354250 4.926968 5.790858 4.456705 5.437379 34 H 2.683962 4.185441 5.210212 3.719391 4.378208 35 O 3.630260 3.104100 2.798258 4.031416 3.583346 36 Cl 4.849812 7.107127 7.976299 7.488871 6.931090 37 H 5.174030 5.592215 5.489596 6.531577 5.850473 38 Br 5.697755 6.985051 7.164823 7.653215 7.424399 39 H 4.325680 3.634214 3.212553 4.643708 3.903097 40 O 7.415821 8.862770 9.208843 9.718189 8.737076 41 C 7.303164 8.746823 9.172806 9.598478 8.453935 42 H 6.791671 8.014430 8.387181 8.916789 7.664254 43 H 6.917119 8.576734 9.121306 9.344915 8.270004 44 H 8.329361 9.719885 10.130251 10.586157 9.368760 45 H 8.014001 9.602389 9.987541 10.412882 9.509852 31 32 33 34 35 31 C 0.000000 32 H 1.089908 0.000000 33 H 1.090090 1.768050 0.000000 34 H 1.090880 1.770652 1.771948 0.000000 35 O 5.600183 5.401634 6.354364 6.187168 0.000000 36 Cl 5.529552 6.507533 5.748399 5.368923 7.087242 37 H 7.145908 7.294525 7.711163 7.723899 2.747594 38 Br 6.904255 7.312654 7.068711 7.614640 4.721441 39 H 6.440493 6.256601 7.237591 6.947108 0.965278 40 O 9.103898 9.756393 9.484456 9.334883 6.989462 41 C 9.061884 9.745617 9.528955 9.130381 7.252915 42 H 8.740163 9.338601 9.314396 8.795981 6.535327 43 H 8.495989 9.260855 8.915874 8.492194 7.407223 44 H 10.094913 10.788873 10.565971 10.116656 8.227009 45 H 9.531136 10.243225 9.819707 9.767205 7.763434 36 37 38 39 40 36 Cl 0.000000 37 H 6.613313 0.000000 38 Br 5.815519 2.937911 0.000000 39 H 7.483180 2.595190 5.072271 0.000000 40 O 5.153800 4.750492 4.468843 6.866695 0.000000 41 C 4.753036 5.363719 5.489177 7.086249 1.417057 42 H 4.937257 4.807191 5.492369 6.282631 2.025290 43 H 3.796732 5.779997 5.618543 7.359303 2.086867 44 H 5.570948 6.278209 6.459409 7.992018 2.085998 45 H 5.287688 5.495795 4.751582 7.701201 0.958995 41 42 43 44 45 41 C 0.000000 42 H 1.088400 0.000000 43 H 1.093880 1.772264 0.000000 44 H 1.092137 1.770370 1.777675 0.000000 45 H 1.949926 2.825342 2.350735 2.343326 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341076 1.403109 -0.921869 2 6 0 1.691144 2.062291 -0.763448 3 1 0 1.730789 2.642543 0.158252 4 1 0 1.802680 2.760498 -1.594864 5 6 0 2.859237 1.084322 -0.772826 6 1 0 2.649153 0.279176 -1.484638 7 6 0 3.239988 -0.848497 0.638258 8 1 0 3.414468 -1.283951 -0.350734 9 6 0 1.993799 -1.491607 1.221978 10 1 0 1.809986 -1.225085 2.258858 11 6 0 0.816240 -1.700348 0.396080 12 6 0 -0.544257 -2.000689 0.923022 13 1 0 -0.604742 -1.770828 1.987350 14 6 0 -1.619091 -1.203382 0.185364 15 1 0 -2.597167 -1.414724 0.604145 16 6 0 -1.302885 0.275007 0.325974 17 1 0 -1.500940 0.518769 1.372916 18 6 0 -1.996759 1.277116 -0.590592 19 1 0 -2.875583 1.716721 -0.131040 20 1 0 -2.295924 0.810126 -1.527795 21 6 0 -0.900014 2.287359 -0.887076 22 1 0 -1.045555 2.831269 -1.813568 23 8 0 0.102528 0.442920 0.117029 24 1 0 0.982334 -1.788127 -0.669522 25 1 0 0.311224 0.882034 -1.886952 26 8 0 2.975915 0.527349 0.538644 27 6 0 4.444675 -1.101200 1.523044 28 1 0 4.605503 -2.170236 1.662319 29 1 0 5.333079 -0.675520 1.060307 30 1 0 4.301029 -0.636824 2.498933 31 6 0 4.168081 1.752238 -1.154139 32 1 0 4.988556 1.036696 -1.102008 33 1 0 4.116606 2.143114 -2.170438 34 1 0 4.382610 2.577014 -0.473153 35 8 0 1.996360 -2.937238 1.003286 36 17 0 -0.824418 3.537814 0.415136 37 1 0 -0.739913 -3.064383 0.788995 38 35 0 -1.721414 -1.812197 -1.680825 39 1 0 1.638384 -3.396800 1.772973 40 8 0 -4.356841 -0.062093 1.475474 41 6 0 -4.033931 0.774566 2.572643 42 1 0 -3.282297 0.253740 3.162899 43 1 0 -3.618428 1.731825 2.244640 44 1 0 -4.902423 0.966129 3.206510 45 1 0 -5.026352 0.371663 0.943231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2746597 0.1910303 0.1490295 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2471.0474310633 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2471.0037972029 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.46D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000236 0.000244 -0.000420 Ang= 0.06 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25386843. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 2900. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1775 313. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2900. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2119 565. Error on total polarization charges = 0.01651 SCF Done: E(RwB97XD) = -3883.72253185 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000002024 0.000002680 -0.000001455 2 6 -0.000006710 0.000001204 -0.000001619 3 1 0.000001797 -0.000000087 0.000002347 4 1 -0.000000056 -0.000003025 -0.000002726 5 6 -0.000003984 -0.000002589 -0.000001155 6 1 -0.000002671 0.000011664 -0.000009892 7 6 -0.000017028 -0.000016333 0.000000079 8 1 0.000008935 0.000017416 -0.000042815 9 6 -0.000007308 -0.000006959 -0.000002653 10 1 -0.000000665 -0.000012709 0.000021531 11 6 -0.000001315 -0.000005839 0.000001140 12 6 -0.000006626 -0.000019204 -0.000002079 13 1 -0.000000276 -0.000004904 0.000039327 14 6 0.000001411 0.000012130 0.000012031 15 1 -0.000000837 0.000008383 0.000007931 16 6 -0.000001811 -0.000003042 -0.000001159 17 1 0.000003583 -0.000003961 0.000012369 18 6 0.000010296 -0.000012351 0.000001950 19 1 -0.000031007 0.000012228 0.000009678 20 1 -0.000001481 0.000008752 -0.000018676 21 6 -0.000004284 0.000013367 -0.000010180 22 1 0.000000632 0.000001200 -0.000008211 23 8 0.000007457 -0.000004070 -0.000003703 24 1 0.000003621 -0.000005332 -0.000011605 25 1 -0.000001555 0.000010740 -0.000003779 26 8 -0.000005416 -0.000011820 0.000010642 27 6 0.000032636 0.000013705 -0.000003664 28 1 0.000009738 0.000009135 -0.000002301 29 1 0.000027060 -0.000001905 -0.000014835 30 1 -0.000003594 -0.000021441 0.000040042 31 6 -0.000000483 0.000000755 -0.000004892 32 1 0.000006624 0.000002896 0.000002808 33 1 0.000002170 -0.000009467 -0.000014306 34 1 0.000000732 -0.000016962 0.000012083 35 8 0.000015661 -0.000011598 -0.000012233 36 17 -0.000011570 -0.000003976 -0.000014875 37 1 -0.000011122 0.000036504 0.000000104 38 35 0.000008102 0.000032412 -0.000004648 39 1 -0.000003816 0.000018579 0.000037830 40 8 0.001547161 0.001079843 0.001346490 41 6 0.000041758 -0.000041215 -0.000042071 42 1 -0.000080735 -0.000087098 -0.000079922 43 1 -0.000094070 0.000124892 0.000013530 44 1 0.000047399 0.000027024 -0.000017348 45 1 -0.001480376 -0.001139625 -0.001239109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001547161 RMS 0.000278516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 8 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03261 -0.00009 0.00008 0.00023 0.00055 Eigenvalues --- 0.00088 0.00110 0.00120 0.00151 0.00191 Eigenvalues --- 0.00204 0.00229 0.00231 0.00247 0.00383 Eigenvalues --- 0.00507 0.00613 0.00783 0.00794 0.00899 Eigenvalues --- 0.01078 0.01193 0.01406 0.01623 0.01830 Eigenvalues --- 0.02029 0.02310 0.02350 0.02512 0.02842 Eigenvalues --- 0.03200 0.03290 0.03571 0.04016 0.04159 Eigenvalues --- 0.04386 0.04545 0.04907 0.04948 0.04996 Eigenvalues --- 0.05190 0.05255 0.05397 0.05594 0.05872 Eigenvalues --- 0.05994 0.06150 0.06268 0.06426 0.06488 Eigenvalues --- 0.06757 0.07216 0.07471 0.07805 0.08814 Eigenvalues --- 0.08989 0.09491 0.09545 0.09757 0.10352 Eigenvalues --- 0.10511 0.10760 0.10856 0.11345 0.11553 Eigenvalues --- 0.12578 0.12958 0.13605 0.13640 0.13873 Eigenvalues --- 0.13996 0.14730 0.15736 0.16810 0.17420 Eigenvalues --- 0.17576 0.18386 0.18849 0.19285 0.19406 Eigenvalues --- 0.21104 0.22458 0.24358 0.25684 0.25887 Eigenvalues --- 0.27266 0.30589 0.31901 0.34783 0.36261 Eigenvalues --- 0.36900 0.40009 0.43897 0.45194 0.48186 Eigenvalues --- 0.51294 0.52767 0.56140 0.58340 0.60025 Eigenvalues --- 0.64019 0.67010 0.67798 0.69322 0.72375 Eigenvalues --- 0.74630 0.75193 0.76043 0.76638 0.78412 Eigenvalues --- 0.80186 0.81391 0.82578 0.83371 0.84336 Eigenvalues --- 0.84838 0.85932 0.86301 0.86916 0.87233 Eigenvalues --- 0.88001 0.89484 0.91522 0.93515 0.93843 Eigenvalues --- 0.94885 1.09600 1.10411 1.15196 Eigenvectors required to have negative eigenvalues: Y11 X35 Z35 X11 Y9 1 0.62731 -0.43436 -0.21435 0.21199 -0.19195 X37 Y23 Y24 Y12 X39 1 -0.18444 -0.18303 0.18000 0.14035 -0.13448 RFO step: Lambda0=5.790059404D-12 Lambda=-1.06342791D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.127 TrRot= 0.000419 -0.002903 -0.002915 -0.762003 0.000529 0.761933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.65131 0.00000 0.00000 0.00130 0.00257 -0.64874 Y1 2.65987 0.00000 0.00000 -0.00738 -0.01087 2.64901 Z1 1.73543 0.00000 0.00000 -0.01493 -0.01663 1.71880 X2 -3.20414 -0.00001 0.00000 0.00542 0.00666 -3.19748 Y2 3.90044 0.00000 0.00000 0.00075 -0.00244 3.89799 Z2 1.42832 0.00000 0.00000 -0.01629 -0.01656 1.41176 X3 -3.27910 0.00000 0.00000 0.00806 0.00870 -3.27040 Y3 4.98923 0.00000 0.00000 -0.00536 -0.00791 4.98132 Z3 -0.31828 0.00000 0.00000 -0.02029 -0.02013 -0.33841 X4 -3.41829 0.00000 0.00000 0.01307 0.01500 -3.40329 Y4 5.22639 0.00000 0.00000 0.00775 0.00400 5.23040 Z4 2.99350 0.00000 0.00000 -0.02103 -0.02073 2.97277 X5 -5.40879 0.00000 0.00000 -0.00330 -0.00218 -5.41097 Y5 2.04916 0.00000 0.00000 0.01145 0.00840 2.05757 Z5 1.45213 0.00000 0.00000 -0.00543 -0.00552 1.44661 X6 -5.01075 0.00000 0.00000 -0.01263 -0.01110 -5.02185 Y6 0.53414 0.00001 0.00000 0.01963 0.01605 0.55019 Z6 2.80425 -0.00001 0.00000 0.00663 0.00584 2.81008 X7 -6.12048 -0.00002 0.00000 -0.01017 -0.01031 -6.13079 Y7 -1.61600 -0.00002 0.00000 -0.00716 -0.00920 -1.62520 Z7 -1.19911 0.00000 0.00000 0.02058 0.01942 -1.17969 X8 -6.45067 0.00001 0.00000 0.00280 0.00332 -6.44735 Y8 -2.43121 0.00002 0.00000 0.00346 0.00076 -2.43046 Z8 0.67310 -0.00004 0.00000 0.02770 0.02636 0.69946 X9 -3.76272 -0.00001 0.00000 -0.01785 -0.01850 -3.78122 Y9 -2.83261 -0.00001 0.00000 -0.01323 -0.01504 -2.84765 Z9 -2.29474 0.00000 0.00000 0.01110 0.00859 -2.28615 X10 -3.41434 0.00000 0.00000 -0.02977 -0.03114 -3.44548 Y10 -2.33700 -0.00001 0.00000 -0.02258 -0.02369 -2.36069 Z10 -4.25603 0.00002 0.00000 0.00658 0.00412 -4.25191 X11 -1.53829 0.00000 0.00000 -0.00876 -0.00885 -1.54715 Y11 -3.21695 -0.00001 0.00000 -0.00896 -0.01149 -3.22844 Z11 -0.73031 0.00000 0.00000 -0.00086 -0.00436 -0.73466 X12 1.03441 -0.00001 0.00000 -0.01375 -0.01426 1.02015 Y12 -3.78504 -0.00002 0.00000 -0.00943 -0.01177 -3.79681 Z12 -1.72128 0.00000 0.00000 -0.01425 -0.01894 -1.74022 X13 1.14989 0.00000 0.00000 -0.02411 -0.02536 1.12453 Y13 -3.35928 0.00000 0.00000 -0.00700 -0.00861 -3.36790 Z13 -3.73435 0.00004 0.00000 -0.01446 -0.01903 -3.75338 X14 3.06206 0.00000 0.00000 -0.00571 -0.00559 3.05646 Y14 -2.26926 0.00001 0.00000 -0.01282 -0.01581 -2.28508 Z14 -0.33208 0.00001 0.00000 -0.02198 -0.02690 -0.35898 X15 4.91166 0.00000 0.00000 -0.00956 -0.00977 4.90189 Y15 -2.66935 0.00001 0.00000 -0.01512 -0.01795 -2.68729 Z15 -1.12004 0.00001 0.00000 -0.02985 -0.03562 -1.15566 X16 2.46062 0.00000 0.00000 -0.00178 -0.00157 2.45905 Y16 0.52241 0.00000 0.00000 -0.01096 -0.01381 0.50860 Z16 -0.61053 0.00000 0.00000 -0.01676 -0.02043 -0.63095 X17 2.83600 0.00000 0.00000 -0.00082 -0.00133 2.83467 Y17 0.97497 0.00000 0.00000 -0.00801 -0.01016 0.96481 Z17 -2.59061 0.00001 0.00000 -0.01617 -0.01981 -2.61043 X18 3.76747 0.00001 0.00000 0.00098 0.00199 3.76946 Y18 2.42561 -0.00001 0.00000 -0.01588 -0.01945 2.40616 Z18 1.11443 0.00000 0.00000 -0.01318 -0.01665 1.09777 X19 5.42776 -0.00003 0.00000 0.00305 0.00379 5.43155 Y19 3.25501 0.00001 0.00000 -0.01743 -0.02080 3.23421 Z19 0.24387 0.00001 0.00000 -0.01040 -0.01421 0.22967 X20 4.33251 0.00000 0.00000 -0.00188 -0.00025 4.33226 Y20 1.55171 0.00001 0.00000 -0.01981 -0.02407 1.52764 Z20 2.88983 -0.00002 0.00000 -0.01416 -0.01818 2.87165 X21 1.69159 0.00000 0.00000 0.00490 0.00626 1.69785 Y21 4.33404 0.00001 0.00000 -0.01250 -0.01612 4.31792 Z21 1.66449 -0.00001 0.00000 -0.01196 -0.01394 1.65055 X22 1.96352 0.00000 0.00000 0.00640 0.00850 1.97201 Y22 5.36992 0.00000 0.00000 -0.01499 -0.01928 5.35065 Z22 3.41105 -0.00001 0.00000 -0.01071 -0.01243 3.39862 X23 -0.19605 0.00001 0.00000 -0.00143 -0.00104 -0.19709 Y23 0.83750 0.00000 0.00000 -0.00758 -0.01039 0.82711 Z23 -0.21946 0.00000 0.00000 -0.01533 -0.01787 -0.23733 X24 -1.85375 0.00000 0.00000 0.00271 0.00338 -1.85036 Y24 -3.37450 -0.00001 0.00000 -0.00124 -0.00448 -3.37898 Z24 1.28381 -0.00001 0.00000 0.00159 -0.00185 1.28196 X25 -0.59509 0.00000 0.00000 -0.00256 -0.00067 -0.59576 Y25 1.68324 0.00001 0.00000 -0.00817 -0.01233 1.67091 Z25 3.56350 0.00000 0.00000 -0.01519 -0.01726 3.54624 X26 -5.62547 -0.00001 0.00000 -0.00581 -0.00571 -5.63118 Y26 0.98550 -0.00001 0.00000 -0.00664 -0.00877 0.97673 Z26 -1.02177 0.00001 0.00000 0.00255 0.00214 -1.01963 X27 -8.39478 0.00003 0.00000 -0.02274 -0.02355 -8.41833 Y27 -2.10422 0.00001 0.00000 -0.01544 -0.01671 -2.12093 Z27 -2.87106 0.00000 0.00000 0.03943 0.03896 -2.83209 X28 -8.69547 0.00001 0.00000 -0.02542 -0.02647 -8.72194 Y28 -4.12598 0.00001 0.00000 -0.01674 -0.01791 -4.14389 Z28 -3.12570 0.00000 0.00000 0.05222 0.05113 -3.07457 X29 -10.07560 0.00003 0.00000 -0.01636 -0.01678 -10.09238 Y29 -1.29848 0.00000 0.00000 -0.01057 -0.01205 -1.31053 Z29 -2.00164 -0.00001 0.00000 0.04750 0.04796 -1.95368 X30 -8.12296 0.00000 0.00000 -0.03598 -0.03744 -8.16040 Y30 -1.23433 -0.00002 0.00000 -0.02506 -0.02568 -1.26001 Z30 -4.71879 0.00004 0.00000 0.03271 0.03245 -4.68633 X31 -7.88466 0.00000 0.00000 0.00245 0.00392 -7.88074 Y31 3.31080 0.00000 0.00000 0.03075 0.02762 3.33842 Z31 2.16496 0.00000 0.00000 -0.01870 -0.01738 2.14758 X32 -9.43304 0.00001 0.00000 -0.00493 -0.00358 -9.43662 Y32 1.95591 0.00000 0.00000 0.03852 0.03553 1.99144 Z32 2.07096 0.00000 0.00000 -0.00897 -0.00755 2.06341 X33 -7.79023 0.00000 0.00000 0.00418 0.00644 -7.78379 Y33 4.05797 -0.00001 0.00000 0.04687 0.04304 4.10101 Z33 4.08233 -0.00001 0.00000 -0.02496 -0.02340 4.05893 X34 -8.29121 0.00000 0.00000 0.01256 0.01364 -8.27756 Y34 4.86317 -0.00002 0.00000 0.02206 0.01943 4.88260 Z34 0.87092 0.00001 0.00000 -0.03254 -0.03051 0.84041 X35 -3.76389 0.00002 0.00000 -0.01454 -0.01522 -3.77911 Y35 -5.56263 -0.00001 0.00000 -0.01158 -0.01354 -5.57617 Z35 -1.86955 -0.00001 0.00000 0.02391 0.02041 -1.84914 X36 1.54747 -0.00001 0.00000 0.01128 0.01186 1.55933 Y36 6.68608 0.00000 0.00000 -0.00927 -0.01199 6.67409 Z36 -0.80676 -0.00001 0.00000 -0.00946 -0.01054 -0.81729 X37 1.40689 -0.00001 0.00000 -0.01351 -0.01406 1.39283 Y37 -5.79345 0.00004 0.00000 -0.01013 -0.01259 -5.80604 Z37 -1.45890 0.00000 0.00000 -0.01926 -0.02482 -1.48372 X38 3.25392 0.00001 0.00000 0.00838 0.00977 3.26369 Y38 -3.40406 0.00003 0.00000 -0.01755 -0.02184 -3.42590 Z38 3.19967 0.00000 0.00000 -0.02391 -0.02932 3.17035 X39 -3.08481 0.00000 0.00000 -0.02515 -0.02644 -3.11126 Y39 -6.43641 0.00002 0.00000 -0.01864 -0.02012 -6.45654 Z39 -3.31963 0.00004 0.00000 0.02308 0.01900 -3.30063 X40 8.23466 0.00155 0.00000 0.00659 0.00595 8.24061 Y40 -0.11552 0.00108 0.00000 0.03094 0.02846 -0.08706 Z40 -2.77477 0.00135 0.00000 0.02638 0.02028 -2.75449 X41 7.62399 0.00004 0.00000 0.04161 0.04029 7.66428 Y41 1.45556 -0.00004 0.00000 0.06275 0.06107 1.51663 Z41 -4.85555 -0.00004 0.00000 0.04034 0.03505 -4.82050 X42 6.20608 -0.00008 0.00000 0.08659 0.08476 6.29083 Y42 0.46437 -0.00009 0.00000 0.06206 0.06090 0.52527 Z42 -5.96794 -0.00008 0.00000 -0.02047 -0.02559 -5.99354 X43 6.83556 -0.00009 0.00000 -0.00390 -0.00485 6.83071 Y43 3.26604 0.00012 0.00000 0.04013 0.03827 3.30431 Z43 -4.24433 0.00001 0.00000 0.05550 0.05118 -4.19315 X44 9.26575 0.00005 0.00000 0.07181 0.07009 9.33583 Y44 1.81477 0.00003 0.00000 0.11181 0.11042 1.92519 Z44 -6.05348 -0.00002 0.00000 0.09389 0.08811 -5.96537 X45 9.49773 -0.00148 0.00000 0.00934 0.00914 9.50687 Y45 0.71042 -0.00114 0.00000 -0.00415 -0.00709 0.70333 Z45 -1.77143 -0.00124 0.00000 0.04146 0.03516 -1.73626 Item Value Threshold Converged? Maximum Force 0.001547 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.110419 0.001800 NO RMS Displacement 0.025687 0.001200 NO Predicted change in Energy=-1.721911D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343300 1.401794 0.909551 2 6 0 -1.692032 2.062730 0.747072 3 1 0 -1.730621 2.635999 -0.179080 4 1 0 -1.800944 2.767806 1.573122 5 6 0 -2.863363 1.088819 0.765510 6 1 0 -2.657449 0.291149 1.487032 7 6 0 -3.244274 -0.860019 -0.624263 8 1 0 -3.411792 -1.286143 0.370137 9 6 0 -2.000938 -1.506909 -1.209777 10 1 0 -1.823268 -1.249225 -2.250013 11 6 0 -0.818714 -1.708419 -0.388768 12 6 0 0.539841 -2.009183 -0.920887 13 1 0 0.595076 -1.782214 -1.986204 14 6 0 1.617411 -1.209210 -0.189963 15 1 0 2.593969 -1.422054 -0.611550 16 6 0 1.301274 0.269141 -0.333886 17 1 0 1.500043 0.510555 -1.381380 18 6 0 1.994713 1.273284 0.580917 19 1 0 2.874255 1.711468 0.121534 20 1 0 2.292534 0.808393 1.519612 21 6 0 0.898465 2.284945 0.873433 22 1 0 1.043543 2.831440 1.798474 23 8 0 -0.104296 0.437689 -0.125588 24 1 0 -0.979171 -1.788080 0.678382 25 1 0 -0.315262 0.884210 1.876589 26 8 0 -2.979894 0.516864 -0.539565 27 6 0 -4.454789 -1.122349 -1.498679 28 1 0 -4.615452 -2.192851 -1.626990 29 1 0 -5.340657 -0.693503 -1.033843 30 1 0 -4.318296 -0.666767 -2.479902 31 6 0 -4.170308 1.766618 1.136451 32 1 0 -4.993646 1.053822 1.091908 33 1 0 -4.119002 2.170162 2.147893 34 1 0 -4.380298 2.583760 0.444728 35 8 0 -1.999819 -2.950783 -0.978524 36 17 0 0.825161 3.531776 -0.432493 37 1 0 0.737054 -3.072424 -0.785151 38 35 0 1.727072 -1.812909 1.677677 39 1 0 -1.646406 -3.416653 -1.746620 40 8 0 4.360742 -0.046072 -1.457611 41 6 0 4.055761 0.802565 -2.550900 42 1 0 3.328966 0.277963 -3.171643 43 1 0 3.614656 1.748567 -2.218919 44 1 0 4.940311 1.018764 -3.156736 45 1 0 5.030818 0.372186 -0.918791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510734 0.000000 3 H 2.152450 1.089900 0.000000 4 H 2.105004 1.091492 1.758559 0.000000 5 C 2.543505 1.523436 2.137551 2.144754 0.000000 6 H 2.631027 2.148969 3.022129 2.621992 1.095112 7 C 3.985477 3.582244 3.835554 4.480270 2.423743 8 H 4.114805 3.783464 4.302461 4.525098 2.469319 9 C 3.962306 4.082524 4.277745 5.104676 3.373921 10 H 4.381900 4.468644 4.403671 5.545575 3.954950 11 C 3.403685 4.034151 4.444042 4.985015 3.652052 12 C 3.970542 4.933946 5.223313 5.875286 4.901362 13 H 4.404980 5.242637 5.309912 6.253990 5.270252 14 C 3.445382 4.747214 5.098536 5.532655 5.125544 15 H 4.349185 5.688531 5.946167 6.453137 6.163056 16 C 2.352373 3.653123 3.849463 4.416306 4.384603 17 H 3.072553 4.138707 4.049719 4.971999 4.897227 18 C 2.364491 3.773980 4.038898 4.198223 4.865080 19 H 3.327090 4.622300 4.706379 5.008037 5.807121 20 H 2.769823 4.248170 4.734075 4.538581 5.218293 21 C 1.524218 2.603079 2.853614 2.830111 3.948888 22 H 2.181148 3.029808 3.412462 2.854109 4.400870 23 O 1.434619 2.433762 2.735025 3.345695 2.971612 24 H 3.260838 3.916839 4.568632 4.715079 3.440105 25 H 1.097197 2.135466 3.049226 2.418114 2.787325 26 O 3.136027 2.388247 2.486236 3.304560 1.429662 27 C 5.392143 4.777127 4.825724 5.622470 3.542380 28 H 6.132438 5.682651 5.808312 6.539900 4.423034 29 H 5.756790 4.907234 4.984834 5.595222 3.542786 30 H 5.618534 4.976020 4.785197 5.878806 3.966310 31 C 3.851048 2.526093 2.904913 2.609012 1.518260 32 H 4.666911 3.469505 3.842659 3.655497 2.155427 33 H 4.047198 2.804287 3.366923 2.461897 2.157989 34 H 4.232075 2.754933 2.722619 2.821385 2.153797 35 O 5.025316 5.311094 5.650108 6.265198 4.483943 36 Cl 2.775465 3.144158 2.720047 3.391543 4.583499 37 H 4.904875 5.883704 6.248427 6.790521 5.716948 38 Br 3.900099 5.251369 5.932619 5.782800 5.506738 39 H 5.654269 6.020317 6.252909 7.020834 5.300100 40 O 5.461482 6.778182 6.777378 7.420891 7.643163 41 C 5.628991 6.745500 6.516842 7.427700 7.678203 42 H 5.603987 6.614540 6.333655 7.418092 7.382655 43 H 5.056974 6.087425 5.789686 6.689331 7.162878 44 H 6.678169 7.766438 7.482193 8.418742 8.734200 45 H 5.769235 7.129499 7.168618 7.656474 8.103612 6 7 8 9 10 6 H 0.000000 7 C 2.475301 0.000000 8 H 2.074690 1.094748 0.000000 9 C 3.307084 1.518940 2.129642 0.000000 10 H 4.127241 2.194038 3.064304 1.086305 0.000000 11 C 3.301188 2.580422 2.734649 1.453381 2.164306 12 C 4.616522 3.965866 4.219590 2.606011 2.815741 13 H 5.190484 4.176833 4.674764 2.723586 2.490394 14 C 4.830924 4.893519 5.060881 3.771087 4.010446 15 H 5.909020 5.865247 6.086982 4.634463 4.714490 16 C 4.357490 4.692688 5.012739 3.850473 3.967334 17 H 5.055756 4.996022 5.515619 4.044314 3.859500 18 C 4.840274 5.783634 5.985432 5.186645 5.380910 19 H 5.872107 6.678709 6.968634 5.991481 6.037935 20 H 4.977041 6.167336 6.184473 5.589641 5.948419 21 C 4.122651 5.412594 5.619990 5.208115 5.445558 22 H 4.499713 6.154827 6.232548 6.094236 6.423447 23 O 3.023344 3.433975 3.762562 2.924753 3.211499 24 H 2.791725 2.772882 2.502919 2.165227 3.094893 25 H 2.447309 4.227967 4.070422 4.252600 4.884104 26 O 2.064464 1.404591 2.065169 2.345889 2.717073 27 C 3.760702 1.516169 2.146425 2.500547 2.739618 28 H 4.438600 2.159174 2.501886 2.735007 3.012454 29 H 3.811031 2.142500 2.458231 3.441847 3.762968 30 H 4.405971 2.152734 3.054193 2.772941 2.572406 31 C 2.142115 3.294977 3.237581 4.574597 5.106079 32 H 2.489098 3.109394 2.915245 4.561952 5.150122 33 H 2.470539 4.199047 3.950520 5.411192 6.025295 34 H 3.051338 3.780596 3.989951 5.013214 5.337772 35 O 4.125721 2.458753 2.565849 1.462276 2.131468 36 Cl 5.129797 5.990404 6.465936 5.829182 5.759820 37 H 5.291417 4.557586 4.662448 3.182411 3.467726 38 Br 4.866974 5.560684 5.328703 4.725366 5.324415 39 H 5.022600 3.217024 3.483723 2.015196 2.232135 40 O 7.618376 7.693715 8.080268 6.531955 6.349603 41 C 7.850710 7.730888 8.286104 6.619357 6.234048 42 H 7.585552 7.140842 7.773574 5.953366 5.452267 43 H 7.429498 7.509498 8.079830 6.568972 6.209568 44 H 8.934202 8.771013 9.354628 7.638757 7.191100 45 H 8.056302 8.371512 8.699946 7.284316 7.167958 11 12 13 14 15 11 C 0.000000 12 C 1.489726 0.000000 13 H 2.134491 1.090626 0.000000 14 C 2.494682 1.528190 2.144757 0.000000 15 H 3.431916 2.158669 2.452541 1.084760 0.000000 16 C 2.899673 2.472875 2.727073 1.518611 2.146695 17 H 3.359428 2.735530 2.538024 2.095434 2.350381 18 C 4.212625 3.891871 4.229084 2.626669 3.007646 19 H 5.059056 4.514352 4.673652 3.194847 3.230315 20 H 4.433522 4.119066 4.677964 2.729315 3.099615 21 C 4.526456 4.667733 4.981099 3.722474 4.338404 22 H 5.372368 5.574968 5.984204 4.539830 5.128766 23 O 2.277155 2.652281 2.979762 2.383421 3.312920 24 H 1.082082 2.216742 3.094884 2.798455 3.816442 25 H 3.479515 4.114462 4.781181 3.519697 4.469151 26 O 3.105691 4.349121 4.489870 4.923085 5.901910 27 C 3.846612 5.105551 5.116077 6.212238 7.110683 28 H 4.022821 5.206665 5.239013 6.471567 7.321270 29 H 4.679118 6.026942 6.109437 7.028002 7.979187 30 H 4.207725 5.275804 5.062528 6.385193 7.200042 31 C 5.063136 6.377681 6.712232 6.641733 7.679751 32 H 5.220386 6.637230 6.982241 7.104265 8.161106 33 H 5.689458 6.970592 7.411785 7.056356 8.098304 34 H 5.639361 6.867882 7.051631 7.124743 8.111885 35 O 1.812812 2.709207 3.019015 4.091364 4.855365 36 Cl 5.492165 5.569755 5.541249 4.812840 5.263191 37 H 2.106667 1.089862 1.768425 2.144958 2.490380 38 Br 3.280570 2.863664 3.834889 1.965847 2.478878 39 H 2.333860 2.728091 2.784427 4.236566 4.821575 40 O 5.543698 4.329107 4.180172 3.238161 2.393874 41 C 5.894096 4.787961 4.356180 3.945480 3.293455 42 H 5.375254 4.251606 3.622671 3.745867 3.159803 43 H 5.912273 5.025939 4.651712 4.105374 3.698415 44 H 6.947341 5.790650 5.300631 4.980690 4.235668 45 H 6.231121 5.083286 5.045454 3.831886 3.041698 16 17 18 19 20 16 C 0.000000 17 H 1.093176 0.000000 18 C 1.525131 2.162651 0.000000 19 H 2.182197 2.364191 1.084726 0.000000 20 H 2.169987 3.022003 1.089023 1.763113 0.000000 21 C 2.383975 2.931643 1.520126 2.190427 2.131005 22 H 3.343465 3.963125 2.194315 2.723594 2.393838 23 O 1.430882 2.038682 2.367109 3.248899 2.930682 24 H 3.233771 3.958894 4.269126 5.235055 4.260680 25 H 2.806723 3.748240 2.676962 3.733308 2.633206 26 O 4.293259 4.558347 5.155033 6.011255 5.667777 27 C 6.035333 6.175772 7.187479 8.023122 7.639647 28 H 6.537673 6.690890 7.783523 8.625355 8.162649 29 H 6.747731 6.954547 7.764236 8.637336 8.187883 30 H 6.087764 6.037044 7.279182 8.009760 7.866084 31 C 5.860250 6.330090 6.209628 7.117511 6.544717 32 H 6.501894 6.969956 7.010452 7.954746 7.302848 33 H 6.257196 6.839863 6.374740 7.295353 6.584599 34 H 6.184170 6.497019 6.509735 7.313951 6.988132 35 O 4.656252 4.938845 6.019209 6.833982 6.228674 36 Cl 3.298666 3.237843 2.737816 2.796293 3.657966 37 H 3.418778 3.711520 4.725783 5.317455 4.774117 38 Br 2.926196 3.848098 3.286199 4.019806 2.686253 39 H 4.926430 5.045444 6.377357 7.086889 6.635852 40 O 3.274517 2.915347 3.390338 2.791468 3.724441 41 C 3.575877 2.825729 3.778594 3.060060 4.435998 42 H 3.487761 2.569845 4.105191 3.620320 4.833572 43 H 3.330734 2.589543 3.269433 2.455055 4.075359 44 H 4.666156 3.904563 4.765646 3.936430 5.378031 45 H 3.776537 3.563637 3.504146 2.743487 3.692464 21 22 23 24 25 21 C 0.000000 22 H 1.084161 0.000000 23 O 2.327214 3.278657 0.000000 24 H 4.489220 5.165844 2.523058 0.000000 25 H 2.107490 2.375744 2.062183 3.002933 0.000000 26 O 4.490473 5.197282 2.906323 3.286191 3.615662 27 C 6.774503 7.532285 4.821399 4.154843 5.705646 28 H 7.530342 8.306716 5.433643 4.324479 6.343107 29 H 7.171855 7.823379 5.433600 4.811692 6.017840 30 H 6.868191 7.700082 4.951809 4.730947 6.116275 31 C 5.101990 5.362496 4.459961 4.798860 4.023410 32 H 6.023319 6.332995 5.076186 4.935932 4.746765 33 H 5.178069 5.216441 4.928290 5.261719 4.024391 34 H 5.304565 5.595715 4.818202 5.543937 4.632841 35 O 6.264395 7.099850 3.975204 2.266922 5.069179 36 Cl 1.807043 2.348483 3.245221 5.726301 3.693512 37 H 5.610558 6.451718 3.669303 2.595553 4.883358 38 Br 4.257441 4.695932 3.416264 2.884953 3.388974 39 H 6.771208 7.670866 4.456658 2.996346 5.779015 40 O 4.780666 5.466806 4.684536 6.009303 5.817845 41 C 4.887947 5.666290 4.829218 6.518454 6.222151 42 H 5.128152 6.037007 4.592521 6.136063 6.255603 43 H 4.150667 4.891081 4.464419 6.481163 5.741476 44 H 5.846537 6.559321 5.913845 7.591230 7.278290 45 H 4.893573 5.415701 5.196427 6.583136 6.054493 26 27 28 29 30 26 O 0.000000 27 C 2.404627 0.000000 28 H 3.346654 1.090069 0.000000 29 H 2.698611 1.088459 1.767990 0.000000 30 H 2.637652 1.090405 1.773327 1.771164 0.000000 31 C 2.405827 3.920583 4.848934 3.483116 4.361338 32 H 2.646739 3.425964 4.251626 2.773514 4.021734 33 H 3.354608 4.924517 5.790690 4.451569 5.431793 34 H 2.683659 4.185406 5.211845 3.721414 4.373012 35 O 3.630125 3.104934 2.799377 4.032317 3.584160 36 Cl 4.855884 7.118673 7.987393 7.498795 6.948007 37 H 5.172910 5.591704 5.489231 6.531438 5.849438 38 Br 5.700836 6.984377 7.161899 7.652334 7.426007 39 H 4.325243 3.634876 3.213602 4.644469 3.903661 40 O 7.419208 8.881084 9.230894 9.732209 8.761053 41 C 7.323083 8.788739 9.220416 9.634956 8.502283 42 H 6.840075 8.083720 8.461953 8.981999 7.736384 43 H 6.915592 8.595164 9.144388 9.357657 8.296606 44 H 8.356503 9.777598 10.196431 10.636581 9.435090 45 H 8.020988 9.620117 10.006572 10.426717 9.535325 31 32 33 34 35 31 C 0.000000 32 H 1.089930 0.000000 33 H 1.090181 1.768141 0.000000 34 H 1.091008 1.770804 1.772035 0.000000 35 O 5.606961 5.411705 6.363136 6.190597 0.000000 36 Cl 5.525584 6.505580 5.740830 5.363306 7.092407 37 H 7.154794 7.306859 7.724554 7.726080 2.746390 38 Br 6.919901 7.330029 7.089608 7.625669 4.715917 39 H 6.445811 6.264695 7.245238 6.948462 0.965354 40 O 9.099111 9.757787 9.477205 9.324199 7.008823 41 C 9.066100 9.758328 9.527630 9.127625 7.295892 42 H 8.775812 9.383267 9.346128 8.821994 6.605340 43 H 8.477293 9.249168 8.891359 8.468285 7.425954 44 H 10.099214 10.804430 10.561059 10.114025 8.286574 45 H 9.530434 10.246825 9.816134 9.763163 7.776602 36 37 38 39 40 36 Cl 0.000000 37 H 6.614196 0.000000 38 Br 5.816521 2.938033 0.000000 39 H 7.491077 2.593028 5.067362 0.000000 40 O 5.133440 4.768870 4.459592 6.894213 0.000000 41 C 4.730013 5.398817 5.490388 7.138864 1.417208 42 H 4.935512 4.861938 5.518488 6.358868 2.026688 43 H 3.761973 5.794673 5.606295 7.387918 2.087334 44 H 5.538158 6.326895 6.458702 8.065122 2.087295 45 H 5.282712 5.506324 4.736140 7.721782 0.956174 41 42 43 44 45 41 C 0.000000 42 H 1.090303 0.000000 43 H 1.095311 1.775381 0.000000 44 H 1.093713 1.773539 1.780302 0.000000 45 H 1.949293 2.824981 2.364376 2.331234 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.336431 1.398680 -0.921045 2 6 0 1.681730 2.067768 -0.763541 3 1 0 1.717196 2.648482 0.158086 4 1 0 1.787199 2.766885 -1.595086 5 6 0 2.858034 1.099752 -0.774141 6 1 0 2.656352 0.295398 -1.489410 7 6 0 3.248632 -0.836138 0.630955 8 1 0 3.418531 -1.269194 -0.360040 9 6 0 2.008504 -1.484768 1.221329 10 1 0 1.829306 -1.219837 2.259480 11 6 0 0.827494 -1.698767 0.401735 12 6 0 -0.529612 -2.002296 0.935978 13 1 0 -0.586225 -1.767254 1.999470 14 6 0 -1.611114 -1.213613 0.198619 15 1 0 -2.586655 -1.428137 0.621706 16 6 0 -1.302576 0.267422 0.330980 17 1 0 -1.502791 0.516032 1.376513 18 6 0 -2.000960 1.260788 -0.591793 19 1 0 -2.882826 1.698056 -0.136009 20 1 0 -2.296207 0.787022 -1.526857 21 6 0 -0.909844 2.275719 -0.892065 22 1 0 -1.057530 2.814184 -1.821393 23 8 0 0.102155 0.441522 0.121593 24 1 0 0.988573 -1.785983 -0.664731 25 1 0 0.311239 0.873383 -1.883993 26 8 0 2.977226 0.538665 0.535404 27 6 0 4.460296 -1.085394 1.507601 28 1 0 4.626410 -2.154019 1.644341 29 1 0 5.344053 -0.655682 1.039557 30 1 0 4.321274 -0.622826 2.485194 31 6 0 4.161568 1.781299 -1.150181 32 1 0 4.988535 1.073100 -1.099907 33 1 0 4.108403 2.176621 -2.164768 34 1 0 4.367233 2.604911 -0.464861 35 8 0 2.014822 -2.930400 1.001420 36 17 0 -0.843188 3.533125 0.404041 37 1 0 -0.721353 -3.067565 0.808564 38 35 0 -1.717304 -1.832511 -1.664240 39 1 0 1.663642 -3.392028 1.773094 40 8 0 -4.360619 -0.054617 1.456648 41 6 0 -4.060208 0.804128 2.543289 42 1 0 -3.330863 0.288144 3.168250 43 1 0 -3.623882 1.749740 2.203961 44 1 0 -4.945975 1.020546 3.147264 45 1 0 -5.032718 0.355961 0.914451 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2751538 0.1910720 0.1484851 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2470.6154786664 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2470.5718569702 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.51D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002257 0.000063 -0.001917 Ang= 0.34 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25579200. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 85. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1940 358. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 85. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2863 442. Error on total polarization charges = 0.01651 SCF Done: E(RwB97XD) = -3883.72251130 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000004241 0.000014688 0.000002447 2 6 -0.000026801 0.000002439 0.000009785 3 1 -0.000000623 -0.000009320 0.000014602 4 1 -0.000000140 -0.000019676 -0.000025851 5 6 -0.000018264 -0.000009270 0.000005217 6 1 -0.000019406 0.000074155 -0.000049003 7 6 -0.000057145 -0.000028623 0.000011038 8 1 0.000027453 0.000052143 -0.000140888 9 6 -0.000017995 -0.000012472 -0.000009911 10 1 -0.000007697 -0.000017909 0.000069611 11 6 -0.000005946 -0.000002798 -0.000000976 12 6 -0.000008514 -0.000028106 -0.000010702 13 1 0.000004589 -0.000001954 0.000090102 14 6 0.000004379 0.000031100 0.000023017 15 1 -0.000017203 0.000019911 0.000028655 16 6 0.000026433 -0.000009606 0.000001950 17 1 -0.000041255 -0.000002700 0.000067379 18 6 0.000023244 -0.000008598 0.000002498 19 1 -0.000037487 -0.000009422 0.000078805 20 1 -0.000011600 0.000023371 -0.000029352 21 6 -0.000014459 0.000010155 -0.000003460 22 1 -0.000004698 0.000006661 -0.000009644 23 8 0.000013654 -0.000009527 -0.000006862 24 1 0.000020223 -0.000026744 -0.000059170 25 1 -0.000007781 0.000029591 -0.000005858 26 8 -0.000033701 -0.000033571 0.000058184 27 6 0.000094305 0.000053687 -0.000017596 28 1 0.000036656 0.000042018 0.000006315 29 1 0.000073913 -0.000005548 -0.000037937 30 1 -0.000013264 -0.000064940 0.000136700 31 6 0.000006661 0.000006525 -0.000023212 32 1 0.000028524 0.000023096 0.000000882 33 1 0.000014888 -0.000043353 -0.000068393 34 1 0.000004438 -0.000078713 0.000062077 35 8 0.000048099 -0.000023830 -0.000076356 36 17 -0.000013834 -0.000003920 -0.000013405 37 1 -0.000027159 0.000087289 -0.000005751 38 35 0.000008416 0.000044357 -0.000031848 39 1 -0.000020439 0.000054656 0.000091917 40 8 -0.000432746 -0.000425817 -0.000554605 41 6 -0.000151190 0.000073479 -0.000641732 42 1 0.000742812 0.000613227 0.000649388 43 1 0.000272121 -0.000548762 -0.000445999 44 1 -0.000882553 -0.000186275 0.000511323 45 1 0.000425333 0.000348907 0.000346620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882553 RMS 0.000186980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 9 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03261 0.00005 0.00010 0.00044 0.00058 Eigenvalues --- 0.00090 0.00114 0.00120 0.00151 0.00191 Eigenvalues --- 0.00204 0.00229 0.00232 0.00247 0.00383 Eigenvalues --- 0.00508 0.00613 0.00785 0.00793 0.00899 Eigenvalues --- 0.01079 0.01193 0.01406 0.01623 0.01830 Eigenvalues --- 0.02029 0.02311 0.02350 0.02512 0.02842 Eigenvalues --- 0.03200 0.03291 0.03571 0.04016 0.04159 Eigenvalues --- 0.04386 0.04545 0.04907 0.04948 0.04996 Eigenvalues --- 0.05190 0.05255 0.05397 0.05594 0.05872 Eigenvalues --- 0.05994 0.06150 0.06268 0.06426 0.06488 Eigenvalues --- 0.06757 0.07217 0.07471 0.07805 0.08814 Eigenvalues --- 0.08989 0.09492 0.09546 0.09757 0.10352 Eigenvalues --- 0.10510 0.10760 0.10855 0.11344 0.11553 Eigenvalues --- 0.12578 0.12958 0.13605 0.13639 0.13872 Eigenvalues --- 0.13997 0.14725 0.15735 0.16810 0.17421 Eigenvalues --- 0.17573 0.18385 0.18846 0.19286 0.19406 Eigenvalues --- 0.21105 0.22458 0.24357 0.25685 0.25886 Eigenvalues --- 0.27266 0.30589 0.31902 0.34783 0.36265 Eigenvalues --- 0.36900 0.40009 0.43898 0.45193 0.48185 Eigenvalues --- 0.51295 0.52767 0.56140 0.58340 0.60025 Eigenvalues --- 0.64016 0.67009 0.67805 0.69320 0.72374 Eigenvalues --- 0.74628 0.75193 0.76043 0.76639 0.78422 Eigenvalues --- 0.80177 0.81389 0.82573 0.83377 0.84340 Eigenvalues --- 0.84835 0.85930 0.86304 0.86919 0.87235 Eigenvalues --- 0.88001 0.89484 0.91521 0.93515 0.93843 Eigenvalues --- 0.94885 1.09600 1.10407 1.15221 Eigenvectors required to have negative eigenvalues: Y11 X35 Z35 X11 Y9 1 0.62730 -0.43438 -0.21423 0.21198 -0.19196 X37 Y23 Y24 Y12 X39 1 -0.18446 -0.18304 0.18002 0.14033 -0.13453 RFO step: Lambda0=3.230350015D-12 Lambda=-4.21763477D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.856 TrRot= -0.001017 0.003509 0.003203 -0.947832 -0.000688 0.947998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.64874 0.00000 0.00000 -0.00046 -0.00262 -0.65136 Y1 2.64901 0.00001 0.00000 0.00715 0.01152 2.66052 Z1 1.71880 0.00000 0.00000 0.01420 0.01566 1.73447 X2 -3.19748 -0.00003 0.00000 -0.00525 -0.00749 -3.20497 Y2 3.89799 0.00000 0.00000 -0.00172 0.00205 3.90005 Z2 1.41176 0.00001 0.00000 0.01826 0.01800 1.42976 X3 -3.27040 0.00000 0.00000 -0.00941 -0.01113 -3.28153 Y3 4.98132 -0.00001 0.00000 0.00618 0.00897 4.99029 Z3 -0.33841 0.00001 0.00000 0.02345 0.02255 -0.31586 X4 -3.40329 0.00000 0.00000 -0.01255 -0.01564 -3.41893 Y4 5.23040 -0.00002 0.00000 -0.01051 -0.00590 5.22450 Z4 2.97277 -0.00003 0.00000 0.02454 0.02346 2.99623 X5 -5.41097 -0.00002 0.00000 0.00449 0.00255 -5.40842 Y5 2.05757 -0.00001 0.00000 -0.01354 -0.01012 2.04745 Z5 1.44661 0.00001 0.00000 0.00669 0.00658 1.45319 X6 -5.02185 -0.00002 0.00000 0.01540 0.01317 -5.00868 Y6 0.55019 0.00007 0.00000 -0.02291 -0.01866 0.53153 Z6 2.81008 -0.00005 0.00000 -0.00726 -0.00636 2.80373 X7 -6.13079 -0.00006 0.00000 0.00899 0.00872 -6.12207 Y7 -1.62520 -0.00003 0.00000 0.00826 0.01008 -1.61512 Z7 -1.17969 0.00001 0.00000 -0.02255 -0.02090 -1.20058 X8 -6.44735 0.00003 0.00000 -0.00771 -0.00859 -6.45594 Y8 -2.43046 0.00005 0.00000 -0.00305 -0.00024 -2.43070 Z8 0.69946 -0.00014 0.00000 -0.03077 -0.02879 0.67066 X9 -3.78122 -0.00002 0.00000 0.01699 0.01736 -3.76386 Y9 -2.84765 -0.00001 0.00000 0.01229 0.01390 -2.83375 Z9 -2.28615 -0.00001 0.00000 -0.01002 -0.00674 -2.29289 X10 -3.44548 -0.00001 0.00000 0.03020 0.03128 -3.41420 Y10 -2.36069 -0.00002 0.00000 0.01895 0.01951 -2.34118 Z10 -4.25191 0.00007 0.00000 -0.00587 -0.00273 -4.25464 X11 -1.54715 -0.00001 0.00000 0.00706 0.00687 -1.54027 Y11 -3.22844 0.00000 0.00000 0.00856 0.01141 -3.21704 Z11 -0.73466 0.00000 0.00000 0.00312 0.00750 -0.72716 X12 1.02015 -0.00001 0.00000 0.01197 0.01228 1.03243 Y12 -3.79681 -0.00003 0.00000 0.00741 0.01013 -3.78668 Z12 -1.74022 -0.00001 0.00000 0.01734 0.02308 -1.71715 X13 1.12453 0.00000 0.00000 0.02231 0.02335 1.14788 Y13 -3.36790 0.00000 0.00000 0.00251 0.00412 -3.36377 Z13 -3.75338 0.00009 0.00000 0.01714 0.02268 -3.73070 X14 3.05646 0.00000 0.00000 0.00445 0.00394 3.06041 Y14 -2.28508 0.00003 0.00000 0.01208 0.01591 -2.26916 Z14 -0.35898 0.00002 0.00000 0.02292 0.02862 -0.33035 X15 4.90189 -0.00002 0.00000 0.00799 0.00787 4.90976 Y15 -2.68729 0.00002 0.00000 0.01322 0.01691 -2.67038 Z15 -1.15566 0.00003 0.00000 0.03083 0.03749 -1.11817 X16 2.45905 0.00003 0.00000 0.00105 0.00019 2.45924 Y16 0.50860 -0.00001 0.00000 0.01003 0.01361 0.52221 Z16 -0.63095 0.00000 0.00000 0.01495 0.01885 -0.61210 X17 2.83467 -0.00004 0.00000 -0.00050 -0.00064 2.83403 Y17 0.96481 0.00000 0.00000 0.00494 0.00747 0.97228 Z17 -2.61043 0.00007 0.00000 0.01380 0.01760 -2.59283 X18 3.76946 0.00002 0.00000 -0.00062 -0.00248 3.76698 Y18 2.40616 -0.00001 0.00000 0.01643 0.02118 2.42734 Z18 1.09777 0.00000 0.00000 0.00896 0.01232 1.11010 X19 5.43155 -0.00004 0.00000 -0.00392 -0.00557 5.42598 Y19 3.23421 -0.00001 0.00000 0.01787 0.02241 3.25662 Z19 0.22967 0.00008 0.00000 0.00393 0.00749 0.23716 X20 4.33226 -0.00001 0.00000 0.00452 0.00209 4.33435 Y20 1.52764 0.00002 0.00000 0.02152 0.02736 1.55500 Z20 2.87165 -0.00003 0.00000 0.00973 0.01381 2.88546 X21 1.69785 -0.00001 0.00000 -0.00454 -0.00694 1.69091 Y21 4.31792 0.00001 0.00000 0.01270 0.01742 4.33534 Z21 1.65055 0.00000 0.00000 0.00895 0.01041 1.66096 X22 1.97201 0.00000 0.00000 -0.00474 -0.00801 1.96400 Y22 5.35065 0.00001 0.00000 0.01576 0.02149 5.37214 Z22 3.39862 -0.00001 0.00000 0.00716 0.00815 3.40677 X23 -0.19709 0.00001 0.00000 0.00088 -0.00019 -0.19728 Y23 0.82711 -0.00001 0.00000 0.00757 0.01092 0.83803 Z23 -0.23733 -0.00001 0.00000 0.01413 0.01679 -0.22054 X24 -1.85036 0.00002 0.00000 -0.00475 -0.00572 -1.85608 Y24 -3.37898 -0.00003 0.00000 0.00288 0.00680 -3.37218 Z24 1.28196 -0.00006 0.00000 0.00072 0.00506 1.28702 X25 -0.59576 -0.00001 0.00000 0.00542 0.00269 -0.59306 Y25 1.67091 0.00003 0.00000 0.00798 0.01338 1.68430 Z25 3.54624 -0.00001 0.00000 0.01442 0.01645 3.56269 X26 -5.63118 -0.00003 0.00000 0.00622 0.00545 -5.62573 Y26 0.97673 -0.00003 0.00000 0.00724 0.00924 0.98597 Z26 -1.01963 0.00006 0.00000 -0.00234 -0.00194 -1.02157 X27 -8.41833 0.00009 0.00000 0.02410 0.02458 -8.39375 Y27 -2.12093 0.00005 0.00000 0.01978 0.02028 -2.10065 Z27 -2.83209 -0.00002 0.00000 -0.04546 -0.04445 -2.87655 X28 -8.72194 0.00004 0.00000 0.02532 0.02625 -8.69569 Y28 -4.14389 0.00004 0.00000 0.02157 0.02188 -4.12201 Z28 -3.07457 0.00001 0.00000 -0.06016 -0.05814 -3.13271 X29 -10.09238 0.00007 0.00000 0.01707 0.01707 -10.07531 Y29 -1.31053 -0.00001 0.00000 0.01609 0.01681 -1.29373 Z29 -1.95368 -0.00004 0.00000 -0.05605 -0.05617 -2.00985 X30 -8.16040 -0.00001 0.00000 0.04140 0.04248 -8.11792 Y30 -1.26001 -0.00006 0.00000 0.03030 0.02982 -1.23019 Z30 -4.68633 0.00014 0.00000 -0.03758 -0.03695 -4.72328 X31 -7.88074 0.00001 0.00000 -0.00151 -0.00395 -7.88469 Y31 3.33842 0.00001 0.00000 -0.03521 -0.03180 3.30663 Z31 2.14758 -0.00002 0.00000 0.02290 0.02110 2.16868 X32 -9.43662 0.00003 0.00000 0.00666 0.00448 -9.43214 Y32 1.99144 0.00002 0.00000 -0.04383 -0.04073 1.95070 Z32 2.06341 0.00000 0.00000 0.01292 0.01126 2.07466 X33 -7.78379 0.00001 0.00000 -0.00232 -0.00565 -7.78943 Y33 4.10101 -0.00004 0.00000 -0.05330 -0.04881 4.05221 Z33 4.05893 -0.00007 0.00000 0.02982 0.02764 4.08657 X34 -8.27756 0.00000 0.00000 -0.01353 -0.01570 -8.29327 Y34 4.88260 -0.00008 0.00000 -0.02550 -0.02288 4.85972 Z34 0.84041 0.00006 0.00000 0.03870 0.03586 0.87627 X35 -3.77911 0.00005 0.00000 0.01262 0.01327 -3.76583 Y35 -5.57617 -0.00002 0.00000 0.01109 0.01293 -5.56324 Z35 -1.84914 -0.00008 0.00000 -0.01950 -0.01470 -1.86384 X36 1.55933 -0.00001 0.00000 -0.01364 -0.01544 1.54388 Y36 6.67409 0.00000 0.00000 0.00873 0.01204 6.68613 Z36 -0.81729 -0.00001 0.00000 0.00589 0.00598 -0.81131 X37 1.39283 -0.00003 0.00000 0.01123 0.01176 1.40459 Y37 -5.80604 0.00009 0.00000 0.00844 0.01137 -5.79467 Z37 -1.48372 -0.00001 0.00000 0.02469 0.03169 -1.45203 X38 3.26369 0.00001 0.00000 -0.00895 -0.01069 3.25300 Y38 -3.42590 0.00004 0.00000 0.02056 0.02639 -3.39951 Z38 3.17035 -0.00003 0.00000 0.02591 0.03232 3.20267 X39 -3.11126 -0.00002 0.00000 0.02343 0.02482 -3.08644 Y39 -6.45654 0.00005 0.00000 0.01604 0.01718 -6.43935 Z39 -3.30063 0.00009 0.00000 -0.01721 -0.01165 -3.31228 X40 8.24061 -0.00043 0.00000 -0.01444 -0.01433 8.22628 Y40 -0.08706 -0.00043 0.00000 -0.02826 -0.02494 -0.11200 Z40 -2.75449 -0.00055 0.00000 -0.02340 -0.01683 -2.77131 X41 7.66428 -0.00015 0.00000 -0.03863 -0.03794 7.62634 Y41 1.51663 0.00007 0.00000 -0.05634 -0.05427 1.46235 Z41 -4.82050 -0.00064 0.00000 -0.03764 -0.03219 -4.85269 X42 6.29083 0.00074 0.00000 -0.07985 -0.07855 6.21229 Y42 0.52527 0.00061 0.00000 -0.05281 -0.05160 0.47367 Z42 -5.99354 0.00065 0.00000 0.01497 0.02040 -5.97313 X43 6.83071 0.00027 0.00000 0.00565 0.00580 6.83651 Y43 3.30431 -0.00055 0.00000 -0.03345 -0.03117 3.27314 Z43 -4.19315 -0.00045 0.00000 -0.05312 -0.04900 -4.24215 X44 9.33583 -0.00088 0.00000 -0.06310 -0.06199 9.27384 Y44 1.92519 -0.00019 0.00000 -0.10515 -0.10348 1.82170 Z44 -5.96537 0.00051 0.00000 -0.08338 -0.07747 -6.04284 X45 9.50687 0.00043 0.00000 0.01132 0.01091 9.51778 Y45 0.70333 0.00035 0.00000 -0.02398 -0.01989 0.68344 Z45 -1.73626 0.00035 0.00000 -0.06044 -0.05380 -1.79006 Item Value Threshold Converged? Maximum Force 0.000883 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.103483 0.001800 NO RMS Displacement 0.025634 0.001200 NO Predicted change in Energy=-2.303766D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344685 1.407889 0.917839 2 6 0 -1.695995 2.063816 0.756595 3 1 0 -1.736510 2.640747 -0.167147 4 1 0 -1.809218 2.764684 1.585535 5 6 0 -2.862015 1.083463 0.768993 6 1 0 -2.650480 0.281273 1.483668 7 6 0 -3.239659 -0.854684 -0.635322 8 1 0 -3.416338 -1.286269 0.354900 9 6 0 -1.991750 -1.499556 -1.213344 10 1 0 -1.806715 -1.238898 -2.251457 11 6 0 -0.815077 -1.702383 -0.384798 12 6 0 0.546338 -2.003824 -0.908675 13 1 0 0.607431 -1.780033 -1.974200 14 6 0 1.619497 -1.200788 -0.174816 15 1 0 2.598133 -1.413104 -0.591709 16 6 0 1.301374 0.276342 -0.323908 17 1 0 1.499706 0.514507 -1.372066 18 6 0 1.993399 1.284492 0.587438 19 1 0 2.871307 1.723328 0.125499 20 1 0 2.293641 0.822870 1.526918 21 6 0 0.894793 2.294162 0.878942 22 1 0 1.039304 2.842814 1.802787 23 8 0 -0.104396 0.443467 -0.116704 24 1 0 -0.982198 -1.784481 0.681060 25 1 0 -0.313836 0.891291 1.885292 26 8 0 -2.977008 0.521754 -0.540591 27 6 0 -4.441780 -1.111615 -1.522203 28 1 0 -4.601561 -2.181274 -1.657758 29 1 0 -5.331623 -0.684610 -1.063565 30 1 0 -4.295816 -0.650987 -2.499454 31 6 0 -4.172398 1.749792 1.147616 32 1 0 -4.991274 1.032268 1.097864 33 1 0 -4.121989 2.144335 2.162520 34 1 0 -4.388607 2.571651 0.463704 35 8 0 -1.992794 -2.943941 -0.986302 36 17 0 0.816989 3.538147 -0.429326 37 1 0 0.743276 -3.066406 -0.768381 38 35 0 1.721415 -1.798943 1.694779 39 1 0 -1.633274 -3.407559 -1.752785 40 8 0 4.353161 -0.059267 -1.466516 41 6 0 4.035685 0.773844 -2.567936 42 1 0 3.287401 0.250656 -3.160846 43 1 0 3.617723 1.732071 -2.244849 44 1 0 4.907506 0.964003 -3.197734 45 1 0 5.036590 0.361660 -0.947260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510721 0.000000 3 H 2.152745 1.089858 0.000000 4 H 2.105129 1.091411 1.758563 0.000000 5 C 2.542510 1.523433 2.137347 2.145140 0.000000 6 H 2.627949 2.148752 3.021200 2.624011 1.094996 7 C 3.989038 3.583012 3.833626 4.480870 2.423041 8 H 4.124372 3.787348 4.303000 4.528523 2.468679 9 C 3.963332 4.082371 4.278058 5.103997 3.370313 10 H 4.380348 4.468618 4.404647 5.545375 3.953496 11 C 3.404691 4.032747 4.445130 4.982491 3.644465 12 C 3.971129 4.934255 5.228125 5.874385 4.895179 13 H 4.408318 5.247684 5.320037 6.258304 5.268944 14 C 3.443415 4.745277 5.101003 5.529909 5.117863 15 H 4.347059 5.687393 5.950050 6.451283 6.156100 16 C 2.351988 3.653324 3.852756 4.417421 4.379462 17 H 3.073040 4.140539 4.055344 4.975910 4.892081 18 C 2.364536 3.774598 4.039931 4.200841 4.862964 19 H 3.327148 4.623253 4.707364 5.012329 5.804696 20 H 2.770197 4.248593 4.734622 4.539552 5.217580 21 C 1.524237 2.603884 2.852749 2.834139 3.948606 22 H 2.181185 3.030383 3.409782 2.857863 4.402764 23 O 1.434618 2.433386 2.737586 3.345458 2.966229 24 H 3.264003 3.914665 4.568488 4.711364 3.430240 25 H 1.097173 2.135213 3.049115 2.415703 2.788596 26 O 3.137097 2.387811 2.483632 3.303768 1.429598 27 C 5.393319 4.776569 4.820257 5.622643 3.544517 28 H 6.134882 5.682622 5.803647 6.540537 4.424211 29 H 5.759693 4.907608 4.978594 5.596669 3.547297 30 H 5.615006 4.973035 4.777574 5.876829 3.968230 31 C 3.849816 2.526674 2.907912 2.608908 1.518043 32 H 4.665221 3.469786 3.844599 3.655758 2.155115 33 H 4.044701 2.805095 3.371096 2.463058 2.157522 34 H 4.232480 2.755692 2.726970 2.819400 2.153692 35 O 5.027966 5.310688 5.650260 6.263900 4.478458 36 Cl 2.775309 3.145656 2.719268 3.399246 4.582195 37 H 4.903704 5.881732 6.251593 6.786586 5.708156 38 Br 3.893094 5.242117 5.927467 5.770962 5.493011 39 H 5.655196 6.019707 6.253552 7.019397 5.295135 40 O 5.468771 6.785425 6.786938 7.434019 7.639509 41 C 5.633852 6.750459 6.524366 7.441617 7.668717 42 H 5.582734 6.593037 6.317788 7.404323 7.345238 43 H 5.080194 6.111818 5.814667 6.722338 7.175719 44 H 6.687338 7.775123 7.492588 8.440172 8.724371 45 H 5.790623 7.150396 7.188720 7.684704 8.115078 6 7 8 9 10 6 H 0.000000 7 C 2.475408 0.000000 8 H 2.077942 1.094541 0.000000 9 C 3.298356 1.518963 2.129397 0.000000 10 H 4.119953 2.193819 3.063694 1.086213 0.000000 11 C 3.285538 2.580689 2.736213 1.453337 2.163927 12 C 4.600502 3.965983 4.220700 2.605571 2.815144 13 H 5.178785 4.177197 4.675385 2.722740 2.489539 14 C 4.814538 4.893185 5.064340 3.769471 4.006598 15 H 5.892881 5.864602 6.089829 4.632594 4.710393 16 C 4.345631 4.690116 5.015909 3.845722 3.958739 17 H 5.043179 4.987892 5.512957 4.033846 3.844500 18 C 4.834800 5.784126 5.994009 5.184125 5.372866 19 H 5.866369 6.675995 6.974581 5.985717 6.025661 20 H 4.973885 6.173077 6.198867 5.591715 5.944740 21 C 4.121454 5.413125 5.628495 5.205967 5.438755 22 H 4.503092 6.158360 6.244874 6.094302 6.418496 23 O 3.011651 3.432788 3.766079 2.922338 3.207088 24 H 2.773930 2.773719 2.505920 2.165443 3.094696 25 H 2.448128 4.238203 4.087712 4.258297 4.886623 26 O 2.064479 1.404472 2.064912 2.347131 2.719658 27 C 3.766185 1.515805 2.146054 2.499707 2.737074 28 H 4.442905 2.158701 2.501315 2.733744 3.008606 29 H 3.822283 2.142109 2.458120 3.441122 3.760757 30 H 4.409251 2.152196 3.053588 2.771799 2.569584 31 C 2.141428 3.291225 3.227645 4.570297 5.107094 32 H 2.488403 3.103655 2.899661 4.555102 5.149520 33 H 2.469247 4.195300 3.941380 5.404842 6.024114 34 H 3.050777 3.777262 3.980037 5.013197 5.344019 35 O 4.115253 2.458222 2.563820 1.462121 2.131294 36 Cl 5.127389 5.982959 6.466147 5.820838 5.746664 37 H 5.272215 4.557761 4.661870 3.183296 3.470123 38 Br 4.846167 5.561767 5.334287 4.725929 5.322981 39 H 5.011668 3.216577 3.481598 2.014939 2.232005 40 O 7.607269 7.679485 8.073921 6.511254 6.320739 41 C 7.833449 7.701801 8.265572 6.582799 6.187482 42 H 7.538626 7.085377 7.724165 5.892830 5.384773 43 H 7.436197 7.503704 8.083754 6.555425 6.184758 44 H 8.916547 8.732118 9.325841 7.589906 7.129445 45 H 8.062687 8.370968 8.709953 7.275472 7.147975 11 12 13 14 15 11 C 0.000000 12 C 1.489552 0.000000 13 H 2.134422 1.090485 0.000000 14 C 2.494562 1.528099 2.144198 0.000000 15 H 3.431690 2.158536 2.451288 1.084715 0.000000 16 C 2.898003 2.472081 2.726480 1.518336 2.146515 17 H 3.353732 2.732331 2.534489 2.095232 2.351847 18 C 4.213573 3.891704 4.227790 2.626300 3.005514 19 H 5.058194 4.512943 4.669840 3.194945 3.228965 20 H 4.437982 4.120119 4.677204 2.728656 3.095300 21 C 4.526926 4.667941 4.982174 3.721596 4.336819 22 H 5.374297 5.575387 5.985220 4.538530 5.126051 23 O 2.276315 2.653282 2.983444 2.383015 3.313027 24 H 1.081999 2.216256 3.094728 2.800364 3.817935 25 H 3.483058 4.114346 4.783344 3.515483 4.463781 26 O 3.105640 4.350632 4.494626 4.922276 5.901566 27 C 3.846514 5.104289 5.113278 6.209870 7.107537 28 H 4.023335 5.205139 5.233997 6.470087 7.318615 29 H 4.679292 6.026172 6.107501 7.026691 7.977116 30 H 4.206275 5.273254 5.058900 6.379432 7.193528 31 C 5.053455 6.370591 6.712091 6.633310 7.672630 32 H 5.207419 6.626401 6.977973 7.092852 8.150681 33 H 5.676419 6.959363 7.408140 7.043980 8.087101 34 H 5.635374 6.868193 7.059811 7.122943 8.112133 35 O 1.813916 2.708697 3.015260 4.092156 4.855489 36 Cl 5.488968 5.569243 5.541984 4.813139 5.264383 37 H 2.106219 1.089746 1.768391 2.144904 2.491007 38 Br 3.281426 2.863696 3.834413 1.965594 2.479019 39 H 2.334195 2.726482 2.778242 4.235605 4.819829 40 O 5.529975 4.310961 4.153224 3.231792 2.382915 41 C 5.867511 4.758585 4.315986 3.932450 3.279446 42 H 5.324578 4.203377 3.565679 3.715504 3.137459 43 H 5.908043 5.017537 4.633571 4.108480 3.696561 44 H 6.911598 5.750441 5.245705 4.963402 4.216065 45 H 6.230461 5.075369 5.025824 3.835941 3.036821 16 17 18 19 20 16 C 0.000000 17 H 1.093020 0.000000 18 C 1.525063 2.162467 0.000000 19 H 2.181840 2.363310 1.084752 0.000000 20 H 2.169988 3.021511 1.088974 1.763093 0.000000 21 C 2.384063 2.932597 1.520310 2.190921 2.131044 22 H 3.343396 3.963921 2.194479 2.724478 2.393666 23 O 1.430753 2.038167 2.367253 3.248310 2.931898 24 H 3.235993 3.957338 4.275692 5.240503 4.271402 25 H 2.804930 3.747170 2.676260 3.732867 2.632879 26 O 4.290890 4.553282 5.153559 6.007516 5.669657 27 C 6.028777 6.161823 7.183553 8.014553 7.642334 28 H 6.531743 6.676400 7.781127 8.617985 8.167671 29 H 6.742935 6.942630 7.762675 8.631344 8.193153 30 H 6.076304 6.018094 7.268370 7.993460 7.861607 31 C 5.856503 6.328309 6.208652 7.117528 6.543143 32 H 6.495404 6.964298 7.007839 7.952561 7.300542 33 H 6.251767 6.837623 6.373240 7.296088 6.581077 34 H 6.185844 6.501855 6.511689 7.317130 6.988640 35 O 4.654087 4.930237 6.020468 6.832202 6.235276 36 Cl 3.299260 3.239947 2.738012 2.796717 3.657885 37 H 3.418039 3.709388 4.725607 5.316868 4.774777 38 Br 2.925464 3.847953 3.287515 4.023839 2.688778 39 H 4.921888 5.034195 6.375324 7.081328 6.638799 40 O 3.275910 2.912103 3.404834 2.812125 3.739043 41 C 3.572062 2.815768 3.793162 3.084134 4.450276 42 H 3.463117 2.542677 4.097913 3.625184 4.825984 43 H 3.342848 2.594264 3.295543 2.485109 4.099521 44 H 4.662182 3.892071 4.787720 3.970712 5.401347 45 H 3.787834 3.565581 3.530996 2.773698 3.722640 21 22 23 24 25 21 C 0.000000 22 H 1.084155 0.000000 23 O 2.326964 3.278622 0.000000 24 H 4.494172 5.172679 2.524028 0.000000 25 H 2.107503 2.376181 2.062134 3.009426 0.000000 26 O 4.488580 5.197067 2.904773 3.284877 3.621318 27 C 6.770807 7.532287 4.817323 4.156419 5.715118 28 H 7.528232 8.308802 5.430340 4.327505 6.354403 29 H 7.170403 7.826072 5.430746 4.813619 6.029710 30 H 6.857834 7.692817 4.944019 4.730808 6.120521 31 C 5.103426 5.365239 4.455741 4.783946 4.021155 32 H 6.023793 6.335839 5.069855 4.917366 4.745349 33 H 5.180553 5.220750 4.922283 5.242958 4.018582 34 H 5.306952 5.597222 4.818766 5.534145 4.631228 35 O 6.265382 7.103462 3.974516 2.268424 5.076806 36 Cl 1.806964 2.348455 3.244030 5.727164 3.693516 37 H 5.610019 6.451156 3.669119 2.592579 4.880864 38 Br 4.254692 4.692851 3.412251 2.887449 3.378743 39 H 6.769545 7.671502 4.454731 2.996979 5.784171 40 O 4.795843 5.485624 4.684501 6.004540 5.824006 41 C 4.904848 5.688774 4.822651 6.502319 6.226023 42 H 5.120584 6.034143 4.561608 6.093562 6.232402 43 H 4.181909 4.925988 4.477016 6.487400 5.763864 44 H 5.872859 6.595311 5.906172 7.568872 7.287308 45 H 4.921795 5.449512 5.208288 6.594176 6.077082 26 27 28 29 30 26 O 0.000000 27 C 2.403541 0.000000 28 H 3.345682 1.089988 0.000000 29 H 2.696855 1.088349 1.768066 0.000000 30 H 2.636611 1.090185 1.773051 1.770820 0.000000 31 C 2.405634 3.922773 4.848461 3.487038 4.368076 32 H 2.646209 3.429712 4.251139 2.781237 4.032084 33 H 3.354185 4.927541 5.790976 4.458000 5.438569 34 H 2.683896 4.184866 5.209246 3.718207 4.378848 35 O 3.630203 3.105179 2.799675 4.032161 3.584854 36 Cl 4.848239 7.104176 7.973801 7.485944 6.926402 37 H 5.173711 5.592339 5.490148 6.531805 5.850069 38 Br 5.697165 6.986155 7.166987 7.654773 7.424047 39 H 4.326030 3.634863 3.213025 4.644057 3.904528 40 O 7.411228 8.857851 9.204701 9.713314 8.730515 41 C 7.304214 8.747338 9.174048 9.598786 8.452736 42 H 6.795738 8.017554 8.391023 8.919691 7.665219 43 H 6.918081 8.576966 9.122256 9.344869 8.268487 44 H 8.331960 9.722384 10.133442 10.588313 9.370002 45 H 8.025507 9.609401 9.993261 10.421519 9.514650 31 32 33 34 35 31 C 0.000000 32 H 1.089895 0.000000 33 H 1.090062 1.768005 0.000000 34 H 1.090841 1.770611 1.771909 0.000000 35 O 5.597804 5.398598 6.351307 6.185806 0.000000 36 Cl 5.529823 6.507507 5.749250 5.369343 7.086788 37 H 7.143574 7.291574 7.707970 7.722819 2.747465 38 Br 6.901445 7.309737 7.064956 7.612490 4.721712 39 H 6.438769 6.254153 7.235112 6.946628 0.965243 40 O 9.098986 9.751203 9.479132 9.330916 6.987352 41 C 9.062584 9.746325 9.529067 9.131903 7.257138 42 H 8.744075 9.342589 9.317903 8.800311 6.543283 43 H 8.496771 9.261656 8.916166 8.493672 7.411270 44 H 10.096742 10.790860 10.566802 10.119703 8.232655 45 H 9.545726 10.256232 9.835052 9.783109 7.767932 36 37 38 39 40 36 Cl 0.000000 37 H 6.613661 0.000000 38 Br 5.815010 2.937750 0.000000 39 H 7.483193 2.594885 5.072207 0.000000 40 O 5.149920 4.749900 4.466133 6.865160 0.000000 41 C 4.751319 5.368974 5.490520 7.091242 1.417036 42 H 4.936774 4.816571 5.498205 6.291122 2.025500 43 H 3.795016 5.785135 5.620028 7.364163 2.086999 44 H 5.569797 6.283850 6.459236 7.998765 2.086024 45 H 5.306917 5.496925 4.758042 7.703439 0.955972 41 42 43 44 45 41 C 0.000000 42 H 1.088668 0.000000 43 H 1.094201 1.772781 0.000000 44 H 1.092190 1.770584 1.778049 0.000000 45 H 1.948921 2.823464 2.361133 2.333262 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339597 1.402185 -0.922479 2 6 0 1.689686 2.061787 -0.766073 3 1 0 1.729893 2.643728 0.154534 4 1 0 1.800632 2.758452 -1.598856 5 6 0 2.857744 1.083820 -0.774386 6 1 0 2.647194 0.277383 -1.484558 7 6 0 3.240819 -0.846003 0.639885 8 1 0 3.417435 -1.282502 -0.348191 9 6 0 1.994828 -1.490385 1.222574 10 1 0 1.810260 -1.224571 2.259462 11 6 0 0.817774 -1.700093 0.396284 12 6 0 -0.542494 -2.001576 0.923107 13 1 0 -0.603017 -1.772224 1.987482 14 6 0 -1.618049 -1.204716 0.186029 15 1 0 -2.595831 -1.416847 0.605016 16 6 0 -1.302876 0.273850 0.326918 17 1 0 -1.500684 0.517197 1.373983 18 6 0 -1.997900 1.275669 -0.589116 19 1 0 -2.876275 1.715131 -0.128661 20 1 0 -2.298091 0.808409 -1.525821 21 6 0 -0.901697 2.286061 -0.887092 22 1 0 -1.048258 2.829467 -1.813711 23 8 0 0.102338 0.442804 0.117437 24 1 0 0.984027 -1.787535 -0.669284 25 1 0 0.308886 0.880363 -1.887128 26 8 0 2.975192 0.529357 0.538064 27 6 0 4.444339 -1.095680 1.526939 28 1 0 4.606493 -2.164262 1.668047 29 1 0 5.332838 -0.669272 1.065150 30 1 0 4.298364 -0.630143 2.501860 31 6 0 4.166359 1.750854 -1.157855 32 1 0 4.986784 1.035320 -1.105080 33 1 0 4.114134 2.139864 -2.174801 34 1 0 4.381513 2.576805 -0.478555 35 8 0 1.998676 -2.935956 1.003248 36 17 0 -0.825223 3.537178 0.414437 37 1 0 -0.737342 -3.065301 0.788684 38 35 0 -1.720538 -1.813063 -1.680243 39 1 0 1.640876 -3.396224 1.772550 40 8 0 -4.352837 -0.062027 1.474312 41 6 0 -4.036033 0.777619 2.570953 42 1 0 -3.286076 0.259170 3.165911 43 1 0 -3.620394 1.734977 2.242342 44 1 0 -4.907636 0.969317 3.200587 45 1 0 -5.037653 0.354692 0.953491 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2747094 0.1910605 0.1490711 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2471.2167558445 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2471.1731277017 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.45D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001971 -0.000083 0.001702 Ang= -0.30 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25386843. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2901. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1772 312. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2901. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2893 2891. Error on total polarization charges = 0.01650 SCF Done: E(RwB97XD) = -3883.72253636 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000000832 0.000004844 -0.000003901 2 6 -0.000000288 0.000005360 -0.000006644 3 1 0.000000060 -0.000000354 0.000000206 4 1 -0.000002275 0.000000556 -0.000004830 5 6 0.000000647 -0.000000764 -0.000004413 6 1 0.000001835 -0.000004023 0.000000421 7 6 -0.000001241 -0.000003018 0.000000919 8 1 -0.000000313 0.000001300 -0.000000343 9 6 -0.000001406 -0.000002531 0.000000138 10 1 0.000001011 -0.000000349 -0.000001151 11 6 0.000002844 0.000003145 0.000006522 12 6 0.000003116 0.000001197 0.000011318 13 1 0.000005277 0.000000440 -0.000003211 14 6 -0.000000245 0.000002306 0.000008360 15 1 0.000005771 0.000001836 0.000005171 16 6 0.000000241 0.000004220 -0.000000391 17 1 -0.000004136 0.000002947 0.000004292 18 6 0.000003096 0.000007930 -0.000003056 19 1 -0.000002178 -0.000002026 0.000001511 20 1 -0.000001225 0.000004067 0.000000711 21 6 -0.000001839 0.000006600 -0.000004791 22 1 -0.000002315 0.000005758 -0.000002870 23 8 -0.000002295 0.000003077 0.000001514 24 1 0.000000748 0.000001736 0.000006881 25 1 -0.000000824 0.000003874 -0.000000694 26 8 0.000001202 -0.000005550 -0.000001561 27 6 0.000005962 -0.000009064 0.000000229 28 1 0.000002933 -0.000000797 -0.000001295 29 1 0.000001432 -0.000001654 -0.000000724 30 1 0.000004410 -0.000005825 0.000000713 31 6 -0.000002416 -0.000002869 0.000000071 32 1 -0.000001516 -0.000006631 0.000000647 33 1 -0.000001900 -0.000002148 0.000003074 34 1 -0.000003234 0.000002127 -0.000002558 35 8 0.000001554 -0.000002271 0.000011453 36 17 -0.000007255 0.000002833 -0.000018728 37 1 0.000006004 -0.000002315 0.000007846 38 35 0.000004990 0.000021461 0.000021187 39 1 0.000008417 0.000001627 -0.000001416 40 8 -0.000567405 -0.000483891 -0.000478955 41 6 -0.000028818 -0.000000933 -0.000030950 42 1 0.000031395 0.000020717 0.000036151 43 1 0.000005576 -0.000006132 -0.000025286 44 1 -0.000034048 0.000000448 0.000003738 45 1 0.000569481 0.000432738 0.000464695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569481 RMS 0.000106191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 10 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03261 -0.00040 0.00010 0.00018 0.00065 Eigenvalues --- 0.00086 0.00113 0.00123 0.00151 0.00191 Eigenvalues --- 0.00204 0.00229 0.00233 0.00247 0.00383 Eigenvalues --- 0.00508 0.00613 0.00793 0.00898 0.01001 Eigenvalues --- 0.01079 0.01193 0.01406 0.01623 0.01830 Eigenvalues --- 0.02029 0.02310 0.02350 0.02512 0.02842 Eigenvalues --- 0.03200 0.03290 0.03571 0.04016 0.04159 Eigenvalues --- 0.04386 0.04545 0.04907 0.04948 0.04996 Eigenvalues --- 0.05190 0.05258 0.05397 0.05594 0.05871 Eigenvalues --- 0.05993 0.06150 0.06268 0.06426 0.06488 Eigenvalues --- 0.06757 0.07216 0.07471 0.07805 0.08814 Eigenvalues --- 0.08989 0.09493 0.09547 0.09758 0.10352 Eigenvalues --- 0.10512 0.10760 0.10856 0.11346 0.11553 Eigenvalues --- 0.12578 0.12959 0.13607 0.13641 0.13873 Eigenvalues --- 0.13997 0.14730 0.15736 0.16810 0.17420 Eigenvalues --- 0.17577 0.18387 0.18850 0.19285 0.19407 Eigenvalues --- 0.21104 0.22459 0.24358 0.25684 0.25887 Eigenvalues --- 0.27266 0.30589 0.31901 0.34783 0.36267 Eigenvalues --- 0.36900 0.40009 0.43897 0.45194 0.48186 Eigenvalues --- 0.51294 0.52767 0.56140 0.58340 0.60025 Eigenvalues --- 0.64020 0.67018 0.67814 0.69322 0.72375 Eigenvalues --- 0.74630 0.75193 0.76043 0.76638 0.78412 Eigenvalues --- 0.80187 0.81392 0.82579 0.83372 0.84336 Eigenvalues --- 0.84838 0.85934 0.86305 0.86917 0.87234 Eigenvalues --- 0.88000 0.89483 0.91522 0.93515 0.93843 Eigenvalues --- 0.94885 1.09600 1.10416 1.15366 Eigenvectors required to have negative eigenvalues: Y11 X35 Z35 X11 Y9 1 0.62731 -0.43437 -0.21435 0.21198 -0.19195 X37 Y23 Y24 Y12 X39 1 -0.18445 -0.18303 0.18001 0.14034 -0.13449 RFO step: Lambda0=6.319375578D-12 Lambda=-3.99234826D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 TrRot= -0.001310 0.000887 0.000043 1.474003 0.001635 -1.474121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.65136 0.00000 0.00000 0.00821 0.00749 -0.64388 Y1 2.66052 0.00000 0.00000 -0.00035 0.00343 2.66395 Z1 1.73447 0.00000 0.00000 -0.00331 -0.00749 1.72697 X2 -3.20497 0.00000 0.00000 0.00435 0.00373 -3.20123 Y2 3.90005 0.00001 0.00000 -0.00511 -0.00151 3.89854 Z2 1.42976 -0.00001 0.00000 0.00983 0.00404 1.43379 X3 -3.28153 0.00000 0.00000 -0.00458 -0.00535 -3.28687 Y3 4.99029 0.00000 0.00000 0.00308 0.00386 4.99415 Z3 -0.31586 0.00000 0.00000 0.01535 0.00779 -0.30807 X4 -3.41893 0.00000 0.00000 0.00499 0.00477 -3.41415 Y4 5.22450 0.00000 0.00000 -0.01370 -0.00751 5.21698 Z4 2.99623 0.00000 0.00000 0.01709 0.00919 3.00541 X5 -5.40842 0.00000 0.00000 0.01136 0.01053 -5.39790 Y5 2.04745 0.00000 0.00000 -0.01349 -0.00959 2.03785 Z5 1.45319 0.00000 0.00000 0.00671 0.00430 1.45748 X6 -5.00868 0.00000 0.00000 0.02432 0.02351 -4.98517 Y6 0.53153 0.00000 0.00000 -0.02309 -0.01706 0.51447 Z6 2.80373 0.00000 0.00000 -0.00784 -0.00784 2.79589 X7 -6.12207 0.00000 0.00000 -0.00661 -0.00831 -6.13038 Y7 -1.61512 0.00000 0.00000 0.00981 0.00945 -1.60567 Z7 -1.20058 0.00000 0.00000 -0.01731 -0.01369 -1.21427 X8 -6.45594 0.00000 0.00000 -0.03425 -0.03575 -6.49169 Y8 -2.43070 0.00000 0.00000 0.00414 0.00685 -2.42385 Z8 0.67066 0.00000 0.00000 -0.02469 -0.01968 0.65098 X9 -3.76386 0.00000 0.00000 -0.00213 -0.00414 -3.76800 Y9 -2.83375 0.00000 0.00000 -0.00266 -0.00504 -2.83879 Z9 -2.29289 0.00000 0.00000 0.00501 0.01027 -2.28262 X10 -3.41420 0.00000 0.00000 0.01030 0.00804 -3.40616 Y10 -2.34118 0.00000 0.00000 -0.01631 -0.02193 -2.36311 Z10 -4.25464 0.00000 0.00000 0.00383 0.00825 -4.24639 X11 -1.54027 0.00000 0.00000 -0.01086 -0.01267 -1.55294 Y11 -3.21704 0.00000 0.00000 -0.00136 -0.00144 -3.21847 Z11 -0.72716 0.00001 0.00000 0.01777 0.02330 -0.70387 X12 1.03243 0.00000 0.00000 -0.00928 -0.01130 1.02113 Y12 -3.78668 0.00000 0.00000 -0.01832 -0.02029 -3.80697 Z12 -1.71715 0.00001 0.00000 0.03047 0.03654 -1.68061 X13 1.14788 0.00001 0.00000 -0.00276 -0.00506 1.14282 Y13 -3.36377 0.00000 0.00000 -0.03949 -0.04476 -3.40853 Z13 -3.73070 0.00000 0.00000 0.02643 0.03183 -3.69886 X14 3.06041 0.00000 0.00000 -0.00763 -0.00926 3.05114 Y14 -2.26916 0.00000 0.00000 -0.01053 -0.01050 -2.27967 Z14 -0.33035 0.00001 0.00000 0.01966 0.02293 -0.30743 X15 4.90976 0.00001 0.00000 -0.00799 -0.00979 4.89997 Y15 -2.67038 0.00000 0.00000 -0.02110 -0.02257 -2.69295 Z15 -1.11817 0.00001 0.00000 0.02397 0.02762 -1.09055 X16 2.45924 0.00000 0.00000 -0.00144 -0.00279 2.45645 Y16 0.52221 0.00000 0.00000 -0.01147 -0.01188 0.51033 Z16 -0.61210 0.00000 0.00000 -0.00374 -0.00491 -0.61701 X17 2.83403 0.00000 0.00000 -0.00238 -0.00399 2.83005 Y17 0.97228 0.00000 0.00000 -0.02882 -0.03250 0.93978 Z17 -2.59283 0.00000 0.00000 -0.00779 -0.00973 -2.60256 X18 3.76698 0.00000 0.00000 0.00533 0.00448 3.77146 Y18 2.42734 0.00001 0.00000 -0.00112 0.00109 2.42843 Z18 1.11010 0.00000 0.00000 -0.01950 -0.02400 1.08609 X19 5.42598 0.00000 0.00000 0.00000 -0.00089 5.42509 Y19 3.25662 0.00000 0.00000 -0.00303 -0.00246 3.25416 Z19 0.23716 0.00000 0.00000 -0.03146 -0.03757 0.19959 X20 4.33435 0.00000 0.00000 0.01559 0.01492 4.34927 Y20 1.55500 0.00000 0.00000 0.00871 0.01374 1.56874 Z20 2.88546 0.00000 0.00000 -0.01809 -0.02128 2.86418 X21 1.69091 0.00000 0.00000 0.00677 0.00623 1.69714 Y21 4.33534 0.00001 0.00000 0.00064 0.00399 4.33933 Z21 1.66096 0.00000 0.00000 -0.01845 -0.02574 1.63522 X22 1.96400 0.00000 0.00000 0.01369 0.01355 1.97755 Y22 5.37214 0.00001 0.00000 0.00724 0.01339 5.38553 Z22 3.40677 0.00000 0.00000 -0.02347 -0.03249 3.37428 X23 -0.19728 0.00000 0.00000 -0.00022 -0.00146 -0.19874 Y23 0.83803 0.00000 0.00000 -0.00196 -0.00142 0.83661 Z23 -0.22054 0.00000 0.00000 -0.00366 -0.00494 -0.22548 X24 -1.85608 0.00000 0.00000 -0.01854 -0.02004 -1.87613 Y24 -3.37218 0.00000 0.00000 0.01220 0.01543 -3.35675 Z24 1.28702 0.00001 0.00000 0.01757 0.02337 1.31039 X25 -0.59306 0.00000 0.00000 0.01920 0.01865 -0.57441 Y25 1.68430 0.00000 0.00000 0.00201 0.00876 1.69305 Z25 3.56269 0.00000 0.00000 -0.00238 -0.00499 3.55769 X26 -5.62573 0.00000 0.00000 0.00358 0.00223 -5.62350 Y26 0.98597 -0.00001 0.00000 0.00667 0.00656 0.99253 Z26 -1.02157 0.00000 0.00000 -0.00137 -0.00205 -1.02362 X27 -8.39375 0.00001 0.00000 0.01146 0.00944 -8.38430 Y27 -2.10065 -0.00001 0.00000 0.03131 0.02843 -2.07221 Z27 -2.87655 0.00000 0.00000 -0.04788 -0.04315 -2.91969 X28 -8.69569 0.00000 0.00000 0.00263 0.00033 -8.69536 Y28 -4.12201 0.00000 0.00000 0.03439 0.03111 -4.09090 Z28 -3.13271 0.00000 0.00000 -0.06181 -0.05374 -3.18645 X29 -10.07531 0.00000 0.00000 0.00523 0.00344 -10.07187 Y29 -1.29373 0.00000 0.00000 0.03762 0.03633 -1.25740 Z29 -2.00985 0.00000 0.00000 -0.06587 -0.06219 -2.07204 X30 -8.11792 0.00000 0.00000 0.04071 0.03850 -8.07941 Y30 -1.23019 -0.00001 0.00000 0.03853 0.03263 -1.19756 Z30 -4.72328 0.00000 0.00000 -0.04016 -0.03690 -4.76018 X31 -7.88469 0.00000 0.00000 0.00948 0.00891 -7.87578 Y31 3.30663 0.00000 0.00000 -0.03135 -0.02596 3.28067 Z31 2.16868 0.00000 0.00000 0.03114 0.02709 2.19577 X32 -9.43214 0.00000 0.00000 0.01539 0.01464 -9.41750 Y32 1.95070 -0.00001 0.00000 -0.03791 -0.03249 1.91821 Z32 2.07466 0.00000 0.00000 0.02672 0.02514 2.09980 X33 -7.78943 0.00000 0.00000 0.01611 0.01592 -7.77351 Y33 4.05221 0.00000 0.00000 -0.04938 -0.04086 4.01134 Z33 4.08657 0.00000 0.00000 0.03783 0.03258 4.11915 X34 -8.29327 0.00000 0.00000 -0.00479 -0.00538 -8.29864 Y34 4.85972 0.00000 0.00000 -0.02113 -0.01777 4.84195 Z34 0.87627 0.00000 0.00000 0.04802 0.04150 0.91777 X35 -3.76583 0.00000 0.00000 -0.01252 -0.01478 -3.78061 Y35 -5.56324 0.00000 0.00000 -0.00028 -0.00193 -5.56517 Z35 -1.86384 0.00001 0.00000 0.02211 0.03181 -1.83203 X36 1.54388 -0.00001 0.00000 -0.00473 -0.00538 1.53851 Y36 6.68613 0.00000 0.00000 -0.00930 -0.00997 6.67616 Z36 -0.81131 -0.00002 0.00000 -0.02685 -0.03791 -0.84922 X37 1.40459 0.00001 0.00000 -0.01619 -0.01841 1.38618 Y37 -5.79467 0.00000 0.00000 -0.01668 -0.01823 -5.81290 Z37 -1.45203 0.00001 0.00000 0.05235 0.06163 -1.39040 X38 3.25300 0.00000 0.00000 -0.01491 -0.01611 3.23689 Y38 -3.39951 0.00002 0.00000 0.01846 0.02423 -3.37528 Z38 3.20267 0.00002 0.00000 0.02933 0.03436 3.23703 X39 -3.08644 0.00001 0.00000 -0.00742 -0.01001 -3.09645 Y39 -6.43935 0.00000 0.00000 -0.01194 -0.01601 -6.45537 Z39 -3.31228 0.00000 0.00000 0.03153 0.04256 -3.26972 X40 8.22628 -0.00057 0.00000 0.00040 -0.00138 8.22491 Y40 -0.11200 -0.00048 0.00000 -0.03008 -0.03477 -0.14677 Z40 -2.77131 -0.00048 0.00000 -0.05894 -0.05996 -2.83128 X41 7.62634 -0.00003 0.00000 0.01003 0.00813 7.63447 Y41 1.46235 0.00000 0.00000 0.04269 0.03476 1.49712 Z41 -4.85269 -0.00003 0.00000 -0.00691 -0.01052 -4.86321 X42 6.21229 0.00003 0.00000 0.03831 0.03612 6.24840 Y42 0.47367 0.00002 0.00000 0.06726 0.05758 0.53125 Z42 -5.97313 0.00004 0.00000 -0.06285 -0.06467 -6.03780 X43 6.83651 0.00001 0.00000 -0.02118 -0.02277 6.81374 Y43 3.27314 -0.00001 0.00000 0.01039 0.00365 3.27679 Z43 -4.24215 -0.00003 0.00000 0.04932 0.04295 -4.19920 X44 9.27384 -0.00003 0.00000 0.02331 0.02128 9.29512 Y44 1.82170 0.00000 0.00000 0.11006 0.10006 1.92176 Z44 -6.04284 0.00000 0.00000 0.03008 0.02552 -6.01732 X45 9.51778 0.00057 0.00000 -0.04833 -0.04984 9.46793 Y45 0.68344 0.00043 0.00000 -0.02376 -0.02689 0.65655 Z45 -1.79006 0.00046 0.00000 0.01343 0.01091 -1.77915 Item Value Threshold Converged? Maximum Force 0.000569 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.100060 0.001800 NO RMS Displacement 0.025473 0.001200 NO Predicted change in Energy=-3.062119D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340724 1.409704 0.913875 2 6 0 -1.694020 2.063018 0.758730 3 1 0 -1.739338 2.642788 -0.163024 4 1 0 -1.806692 2.760708 1.590397 5 6 0 -2.856444 1.078386 0.771268 6 1 0 -2.638039 0.272244 1.479520 7 6 0 -3.244055 -0.849685 -0.642565 8 1 0 -3.435254 -1.282644 0.344486 9 6 0 -1.993939 -1.502225 -1.207911 10 1 0 -1.802461 -1.250505 -2.247092 11 6 0 -0.821779 -1.703143 -0.372469 12 6 0 0.540356 -2.014560 -0.889339 13 1 0 0.604754 -1.803718 -1.957355 14 6 0 1.614596 -1.206347 -0.162684 15 1 0 2.592952 -1.425046 -0.577092 16 6 0 1.299898 0.270054 -0.326509 17 1 0 1.497597 0.497309 -1.377214 18 6 0 1.995771 1.285071 0.574735 19 1 0 2.870836 1.722028 0.105620 20 1 0 2.301534 0.830142 1.515657 21 6 0 0.898089 2.296275 0.865323 22 1 0 1.046476 2.849902 1.785592 23 8 0 -0.105171 0.442717 -0.119318 24 1 0 -0.992804 -1.776314 0.693426 25 1 0 -0.303967 0.895925 1.882650 26 8 0 -2.975830 0.525226 -0.541677 27 6 0 -4.436783 -1.096569 -1.545035 28 1 0 -4.601387 -2.164809 -1.686199 29 1 0 -5.329802 -0.665386 -1.096477 30 1 0 -4.275440 -0.633721 -2.518981 31 6 0 -4.167684 1.736055 1.161952 32 1 0 -4.983526 1.015074 1.111165 33 1 0 -4.113562 2.122711 2.179762 34 1 0 -4.391454 2.562250 0.485662 35 8 0 -2.000615 -2.944963 -0.969471 36 17 0 0.814142 3.532874 -0.449388 37 1 0 0.733533 -3.076052 -0.735770 38 35 0 1.712890 -1.786122 1.712960 39 1 0 -1.638572 -3.416032 -1.730262 40 8 0 4.352433 -0.077666 -1.498248 41 6 0 4.039990 0.792241 -2.573501 42 1 0 3.306512 0.281126 -3.195067 43 1 0 3.605675 1.734001 -2.222120 44 1 0 4.918768 1.016952 -3.184227 45 1 0 5.010214 0.347430 -0.941488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510728 0.000000 3 H 2.153214 1.089871 0.000000 4 H 2.105222 1.091392 1.758672 0.000000 5 C 2.541447 1.523445 2.137330 2.145498 0.000000 6 H 2.625153 2.148856 3.020777 2.626002 1.095074 7 C 3.994580 3.584700 3.832949 4.481860 2.422112 8 H 4.141142 3.794330 4.306125 4.533564 2.468122 9 C 3.964142 4.082717 4.282259 5.102763 3.364613 10 H 4.382362 4.475060 4.416453 5.551232 3.955390 11 C 3.402339 4.027950 4.446672 4.974823 3.631102 12 C 3.969063 4.933073 5.235975 5.870342 4.884894 13 H 4.411799 5.254819 5.337210 6.263834 5.266099 14 C 3.438891 4.741802 5.105361 5.524132 5.107100 15 H 4.343414 5.685872 5.957136 6.447900 6.146639 16 C 2.351381 3.654587 3.859216 4.419139 4.374208 17 H 3.075870 4.147303 4.068794 4.984779 4.889918 18 C 2.364267 3.775396 4.042119 4.203308 4.860590 19 H 3.326401 4.623931 4.708893 5.016243 5.801647 20 H 2.771202 4.249397 4.736275 4.539845 5.217325 21 C 1.524148 2.604765 2.851946 2.838534 3.948243 22 H 2.181373 3.030504 3.405990 2.861229 4.404533 23 O 1.434586 2.433267 2.740935 3.345353 2.960866 24 H 3.259527 3.903388 4.562816 4.695908 3.410063 25 H 1.097199 2.134842 3.049033 2.412677 2.789911 26 O 3.137629 2.387237 2.481201 3.303030 1.429708 27 C 5.394936 4.776303 4.813414 5.623780 3.548684 28 H 6.139281 5.683747 5.798653 6.542715 4.427447 29 H 5.765276 4.909673 4.970592 5.600868 3.556222 30 H 5.607323 4.967849 4.766325 5.873998 3.971221 31 C 3.848852 2.527549 2.911114 2.609168 1.518061 32 H 4.663718 3.470338 3.846786 3.656388 2.154998 33 H 4.042915 2.806614 3.375806 2.464963 2.157503 34 H 4.233218 2.756800 2.731482 2.817945 2.153991 35 O 5.026465 5.306652 5.651689 6.256614 4.466537 36 Cl 2.774896 3.148159 2.719287 3.409653 4.581235 37 H 4.898710 5.876783 6.256857 6.777283 5.693721 38 Br 3.881903 5.228142 5.920510 5.751187 5.474578 39 H 5.653635 6.018151 6.259049 7.014782 5.285893 40 O 5.482365 6.799711 6.803923 7.451907 7.645592 41 C 5.633267 6.752592 6.529591 7.442889 7.670082 42 H 5.608870 6.619137 6.342818 7.429257 7.372210 43 H 5.051109 6.089375 5.799564 6.699488 7.151866 44 H 6.679143 7.769822 7.490086 8.430275 8.723740 45 H 5.762234 7.126061 7.171550 7.661891 8.084068 6 7 8 9 10 6 H 0.000000 7 C 2.475727 0.000000 8 H 2.083634 1.094659 0.000000 9 C 3.284188 1.519281 2.129681 0.000000 10 H 4.111519 2.193937 3.063221 1.086243 0.000000 11 C 3.260493 2.582394 2.742461 1.453372 2.163522 12 C 4.576370 3.967317 4.226524 2.605116 2.813550 13 H 5.161147 4.177581 4.678852 2.721354 2.486901 14 C 4.792490 4.895302 5.075827 3.768497 4.002872 15 H 5.871432 5.865661 6.099906 4.630708 4.705212 16 C 4.332331 4.690545 5.028197 3.842812 3.952894 17 H 5.031408 4.983710 5.519556 4.027110 3.834308 18 C 4.828732 5.787467 6.011839 5.183110 5.368279 19 H 5.859794 6.675731 6.989412 5.982241 6.017550 20 H 4.971110 6.183308 6.224648 5.595431 5.943917 21 C 4.120455 5.415548 5.644271 5.204876 5.436888 22 H 4.507067 6.163728 6.264234 6.094767 6.418124 23 O 3.000128 3.434630 3.779079 2.921520 3.205498 24 H 2.742505 2.776985 2.516155 2.166213 3.094942 25 H 2.449364 4.250645 4.113037 4.261302 4.889521 26 O 2.064786 1.404459 2.065127 2.349156 2.727353 27 C 3.775852 1.515917 2.146619 2.499139 2.730611 28 H 4.451487 2.158952 2.502351 2.732501 2.997422 29 H 3.841939 2.142509 2.459002 3.441032 3.756117 30 H 4.414732 2.152053 3.053924 2.771001 2.563196 31 C 2.140889 3.285639 3.212047 4.563757 5.112280 32 H 2.487728 3.094941 2.874796 4.544507 5.150720 33 H 2.468145 4.190073 3.927440 5.395303 6.026344 34 H 3.050630 3.772363 3.964525 5.013604 5.357979 35 O 4.093200 2.458292 2.558902 1.462325 2.131377 36 Cl 5.125422 5.976044 6.471230 5.814885 5.740999 37 H 5.242718 4.559233 4.664981 3.184172 3.471020 38 Br 4.818916 5.567469 5.350664 4.727861 5.322273 39 H 4.990492 3.216644 3.476204 2.015390 2.232371 40 O 7.606329 7.683413 8.092942 6.510768 6.310233 41 C 7.829013 7.712440 8.288489 6.598310 6.197869 42 H 7.562376 7.120669 7.773366 5.934974 5.417209 43 H 7.404245 7.489274 8.078508 6.546560 6.177041 44 H 8.911255 8.750775 9.355728 7.618241 7.155033 45 H 8.022638 8.345981 8.696942 7.249163 7.118324 11 12 13 14 15 11 C 0.000000 12 C 1.489815 0.000000 13 H 2.134707 1.090532 0.000000 14 C 2.495344 1.528145 2.144173 0.000000 15 H 3.432142 2.158280 2.449786 1.084779 0.000000 16 C 2.897781 2.472477 2.728263 1.518431 2.146660 17 H 3.351269 2.731998 2.535440 2.095523 2.352753 18 C 4.214879 3.892211 4.229306 2.626070 3.004674 19 H 5.059226 4.514772 4.671390 3.197734 3.232242 20 H 4.442706 4.120447 4.677403 2.726903 3.090371 21 C 4.526083 4.667988 4.986332 3.720019 4.336053 22 H 5.373809 5.574442 5.988401 4.535602 5.123382 23 O 2.276473 2.654778 2.988117 2.383042 3.313301 24 H 1.082006 2.216413 3.095090 2.802913 3.820373 25 H 3.479777 4.107034 4.781160 3.504828 4.453019 26 O 3.103900 4.351431 4.499856 4.920771 5.900521 27 C 3.848518 5.103387 5.107559 6.208231 7.103660 28 H 4.027959 5.205294 5.225688 6.471336 7.316822 29 H 4.682242 6.026768 6.103758 7.027750 7.976019 30 H 4.204634 5.268239 5.049813 6.369659 7.181361 31 C 5.037619 6.359288 6.710904 6.621717 7.663095 32 H 5.187486 6.610142 6.970673 7.077614 8.136794 33 H 5.655695 6.942287 7.402371 7.027195 8.072432 34 H 5.627836 6.867355 7.070509 7.120063 8.112330 35 O 1.813335 2.707140 3.011030 4.091875 4.854376 36 Cl 5.486167 5.571583 5.549506 4.814887 5.268913 37 H 2.106149 1.089801 1.768527 2.144876 2.491673 38 Br 3.283360 2.863386 3.833991 1.965665 2.479762 39 H 2.333397 2.723785 2.771937 4.233569 4.816598 40 O 5.539136 4.319057 4.151522 3.248601 2.399945 41 C 5.891373 4.791864 4.349653 3.960925 3.316011 42 H 5.380258 4.270618 3.630152 3.777633 3.205306 43 H 5.902331 5.022369 4.646620 4.105036 3.702878 44 H 6.946854 5.798885 5.298313 4.999034 4.262620 45 H 6.208122 5.055823 5.006746 3.814576 3.019539 16 17 18 19 20 16 C 0.000000 17 H 1.093028 0.000000 18 C 1.525365 2.163065 0.000000 19 H 2.182386 2.363159 1.084776 0.000000 20 H 2.170380 3.020893 1.088938 1.762887 0.000000 21 C 2.384845 2.936778 1.520487 2.190580 2.131229 22 H 3.343771 3.967562 2.194546 2.724462 2.393212 23 O 1.430719 2.038172 2.367536 3.247129 2.935212 24 H 3.237958 3.957146 4.279924 5.245153 4.280460 25 H 2.800800 3.745830 2.674111 3.730906 2.632042 26 O 4.288736 4.550873 5.151752 6.002902 5.672404 27 C 6.021791 6.146989 7.179372 8.004402 7.647546 28 H 6.527057 6.661827 7.780487 8.611169 8.177526 29 H 6.739497 6.931381 7.762812 8.625268 8.203483 30 H 6.058724 5.992563 7.251271 7.969150 7.853520 31 C 5.853129 6.330660 6.207768 7.117358 6.541908 32 H 6.488712 6.961685 7.005087 7.949963 7.298624 33 H 6.246542 6.839526 6.371947 7.296879 6.577631 34 H 6.189125 6.512696 6.514273 7.320605 6.989790 35 O 4.652217 4.924731 6.020703 6.831374 6.239853 36 Cl 3.301067 3.246941 2.738191 2.795923 3.657662 37 H 3.418287 3.710006 4.725469 5.319546 4.773457 38 Br 2.925382 3.848322 3.287522 4.028833 2.688916 39 H 4.918573 5.027368 6.373525 7.078480 6.640061 40 O 3.288138 2.914676 3.421720 2.829562 3.756850 41 C 3.581865 2.825217 3.785908 3.067427 4.443521 42 H 3.500750 2.573617 4.115502 3.627747 4.847920 43 H 3.324619 2.585975 3.258179 2.441005 4.060631 44 H 4.671256 3.903811 4.769234 3.938813 5.382725 45 H 3.761733 3.542711 3.502138 2.750071 3.688838 21 22 23 24 25 21 C 0.000000 22 H 1.084166 0.000000 23 O 2.326312 3.278645 0.000000 24 H 4.493441 5.172366 2.524390 0.000000 25 H 2.107338 2.377213 2.062231 3.004932 0.000000 26 O 4.485924 5.196080 2.902737 3.279476 3.626794 27 C 6.766246 7.532187 4.812996 4.163383 5.727061 28 H 7.527004 8.312582 5.428653 4.339979 6.369662 29 H 7.169849 7.830741 5.429503 4.821563 6.047471 30 H 6.841330 7.680350 4.930339 4.732946 6.122644 31 C 5.105281 5.368151 4.451785 4.757743 4.019145 32 H 6.024559 6.338957 5.063599 4.887967 4.744224 33 H 5.184065 5.225914 4.916844 5.210636 4.013265 34 H 5.309816 5.598539 4.819818 5.515172 4.629877 35 O 6.264147 7.103210 3.973896 2.268623 5.075986 36 Cl 1.806844 2.348524 3.240856 5.723509 3.693517 37 H 5.608251 6.447645 3.669492 2.590783 4.869202 38 Br 4.248336 4.684239 3.410324 2.891423 3.360042 39 H 6.767730 7.670244 4.453808 2.996657 5.781633 40 O 4.811918 5.503054 4.694941 6.021661 5.836130 41 C 4.894810 5.674221 4.829858 6.526814 6.223985 42 H 5.133040 6.042627 4.596295 6.151224 6.260731 43 H 4.144814 4.884311 4.456407 6.478328 5.730341 44 H 5.848195 6.561513 5.912983 7.601659 7.277696 45 H 4.896135 5.423149 5.181911 6.574151 6.042940 26 27 28 29 30 26 O 0.000000 27 C 2.402359 0.000000 28 H 3.344945 1.090027 0.000000 29 H 2.695653 1.088396 1.768228 0.000000 30 H 2.634744 1.090335 1.773133 1.770932 0.000000 31 C 2.406029 3.927334 4.849413 3.495417 4.379123 32 H 2.646258 3.437057 4.252403 2.795986 4.049429 33 H 3.354494 4.933797 5.793657 4.470623 5.449983 34 H 2.684936 4.184823 5.206356 3.715010 4.388117 35 O 3.629913 3.111712 2.808265 4.036841 3.594113 36 Cl 4.839251 7.085506 7.957465 7.469415 6.895475 37 H 5.173611 5.595126 5.495002 6.534941 5.851037 38 Br 5.692962 6.993461 7.181071 7.664757 7.422766 39 H 4.328338 3.639259 3.216485 4.646818 3.913618 40 O 7.414981 8.848202 9.195781 9.708373 8.705819 41 C 7.308989 8.745343 9.176319 9.596837 8.436985 42 H 6.824067 8.036123 8.413926 8.937891 7.666814 43 H 6.899365 8.552877 9.101857 9.320240 8.234452 44 H 8.339637 9.730378 10.148943 10.593496 9.364867 45 H 7.998023 9.575759 9.962370 10.390657 9.469663 31 32 33 34 35 31 C 0.000000 32 H 1.089950 0.000000 33 H 1.090124 1.767936 0.000000 34 H 1.090889 1.770750 1.772115 0.000000 35 O 5.581316 5.376681 6.329577 6.177614 0.000000 36 Cl 5.535663 6.510576 5.760491 5.377235 7.082070 37 H 7.125984 7.268648 7.682565 7.716724 2.747247 38 Br 6.876808 7.283601 7.031673 7.594578 4.725301 39 H 6.426921 6.236757 7.217447 6.944677 0.965290 40 O 9.108163 9.755165 9.489072 9.346690 6.990152 41 C 9.066989 9.749372 9.531216 9.142245 7.282068 42 H 8.772915 9.370542 9.345466 8.832326 6.597464 43 H 8.478033 9.241321 8.894622 8.483640 7.408935 44 H 10.098019 10.793787 10.563052 10.126019 8.275251 45 H 9.517697 10.224186 9.804954 9.763890 7.745474 36 37 38 39 40 36 Cl 0.000000 37 H 6.615618 0.000000 38 Br 5.811644 2.935870 0.000000 39 H 7.479554 2.594510 5.073921 0.000000 40 O 5.162907 4.761105 4.494203 6.862263 0.000000 41 C 4.735928 5.410508 5.516982 7.118052 1.417931 42 H 4.931990 4.892751 5.558946 6.345746 2.025310 43 H 3.764463 5.796123 5.608811 7.366606 2.088965 44 H 5.536891 6.345378 6.489786 8.047613 2.088409 45 H 5.291147 5.482021 4.740304 7.680636 0.960919 41 42 43 44 45 41 C 0.000000 42 H 1.088840 0.000000 43 H 1.094993 1.773970 0.000000 44 H 1.093496 1.772266 1.778769 0.000000 45 H 1.950041 2.825884 2.352728 2.342328 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.329928 1.396225 -0.929102 2 6 0 1.679738 2.058821 -0.783227 3 1 0 1.722095 2.651405 0.130485 4 1 0 1.788557 2.745639 -1.624403 5 6 0 2.847404 1.080332 -0.782527 6 1 0 2.633203 0.263402 -1.479615 7 6 0 3.245520 -0.826082 0.657513 8 1 0 3.438883 -1.271502 -0.323554 9 6 0 1.998993 -1.477478 1.232027 10 1 0 1.806327 -1.212564 2.267703 11 6 0 0.827799 -1.696085 0.399678 12 6 0 -0.532577 -2.007657 0.921070 13 1 0 -0.597941 -1.782543 1.986111 14 6 0 -1.611227 -1.215228 0.183645 15 1 0 -2.588339 -1.433448 0.601229 16 6 0 -1.304397 0.264940 0.327150 17 1 0 -1.503150 0.505515 1.374685 18 6 0 -2.005817 1.263777 -0.587766 19 1 0 -2.883134 1.702444 -0.124489 20 1 0 -2.309285 0.794368 -1.522297 21 6 0 -0.913597 2.276751 -0.892431 22 1 0 -1.065077 2.816911 -1.820168 23 8 0 0.099698 0.442247 0.117300 24 1 0 0.999053 -1.782945 -0.665152 25 1 0 0.295772 0.869027 -1.890736 26 8 0 2.969939 0.545865 0.537850 27 6 0 4.439685 -1.054200 1.563016 28 1 0 4.610015 -2.119512 1.718771 29 1 0 5.330321 -0.624444 1.108392 30 1 0 4.276017 -0.578915 2.530563 31 6 0 4.155052 1.739576 -1.182479 32 1 0 4.974743 1.023726 -1.121997 33 1 0 4.098715 2.111951 -2.205482 34 1 0 4.374506 2.576146 -0.517627 35 8 0 2.013341 -2.923293 1.013381 36 17 0 -0.836062 3.531684 0.405190 37 1 0 -0.720103 -3.072170 0.782107 38 35 0 -1.706702 -1.821174 -1.683854 39 1 0 1.653933 -3.385816 1.780638 40 8 0 -4.354856 -0.082983 1.504223 41 6 0 -4.046904 0.803236 2.567383 42 1 0 -3.310614 0.304613 3.195733 43 1 0 -3.617679 1.742397 2.203032 44 1 0 -4.926780 1.031602 3.175167 45 1 0 -5.014982 0.330924 0.941835 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2742895 0.1908690 0.1493622 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2471.1255433929 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2471.0818920437 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.44D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002335 0.000382 -0.001778 Ang= 0.34 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25561683. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 2890. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2799 1469. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 2890. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2354 1291. Error on total polarization charges = 0.01651 SCF Done: E(RwB97XD) = -3883.72249365 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000001961 0.000003306 0.000001635 2 6 0.000005802 0.000012838 -0.000010966 3 1 0.000007547 -0.000013346 0.000009633 4 1 0.000004597 -0.000001246 -0.000017012 5 6 -0.000020831 -0.000011864 -0.000000103 6 1 -0.000011196 0.000044754 -0.000019407 7 6 -0.000033962 -0.000024933 0.000010356 8 1 0.000019869 0.000025988 -0.000054544 9 6 -0.000023977 -0.000005230 -0.000012692 10 1 -0.000009521 0.000011178 0.000025349 11 6 0.000001887 -0.000019456 -0.000005180 12 6 0.000014637 -0.000008533 -0.000010957 13 1 0.000007168 -0.000000529 0.000018959 14 6 0.000003246 0.000006690 0.000017685 15 1 0.000015637 -0.000001164 -0.000000205 16 6 -0.000021325 -0.000003343 0.000009893 17 1 0.000001021 -0.000003970 0.000025190 18 6 -0.000008138 -0.000007132 0.000018460 19 1 -0.000007422 0.000025832 0.000052866 20 1 -0.000004781 -0.000007395 0.000006251 21 6 -0.000006396 0.000015616 0.000002426 22 1 -0.000000823 -0.000004512 -0.000003244 23 8 0.000021799 -0.000000172 0.000005261 24 1 0.000016199 -0.000012166 -0.000026594 25 1 -0.000007339 0.000010233 -0.000008321 26 8 -0.000009515 -0.000021242 0.000032728 27 6 0.000046498 0.000012819 -0.000001585 28 1 0.000022340 0.000012077 0.000009626 29 1 0.000045379 -0.000014099 0.000006127 30 1 -0.000010029 -0.000047153 0.000084621 31 6 0.000016183 0.000020345 -0.000016755 32 1 -0.000003006 0.000000770 -0.000005661 33 1 0.000004226 -0.000006840 -0.000039891 34 1 0.000016355 -0.000034032 0.000020797 35 8 0.000022041 0.000013546 -0.000030422 36 17 -0.000006929 -0.000001790 -0.000014640 37 1 0.000007704 0.000036597 -0.000012583 38 35 0.000020704 0.000028974 -0.000002928 39 1 0.000003123 0.000021310 -0.000003277 40 8 0.002801892 0.002625206 0.002162068 41 6 0.000144755 0.000023671 -0.000267101 42 1 0.000117795 0.000229398 0.000017930 43 1 0.000122728 -0.000526016 -0.000250154 44 1 -0.000605599 -0.000281596 0.000519356 45 1 -0.002722303 -0.002123388 -0.002242993 ------------------------------------------------------------------- Cartesian Forces: Max 0.002801892 RMS 0.000528060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 11 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03261 -0.00017 0.00009 0.00019 0.00065 Eigenvalues --- 0.00086 0.00120 0.00126 0.00152 0.00191 Eigenvalues --- 0.00204 0.00229 0.00235 0.00248 0.00383 Eigenvalues --- 0.00508 0.00613 0.00793 0.00897 0.01055 Eigenvalues --- 0.01079 0.01194 0.01406 0.01623 0.01829 Eigenvalues --- 0.02029 0.02309 0.02350 0.02511 0.02843 Eigenvalues --- 0.03199 0.03290 0.03571 0.04016 0.04159 Eigenvalues --- 0.04386 0.04545 0.04907 0.04948 0.04996 Eigenvalues --- 0.05191 0.05258 0.05397 0.05594 0.05870 Eigenvalues --- 0.05993 0.06149 0.06268 0.06426 0.06489 Eigenvalues --- 0.06757 0.07217 0.07471 0.07805 0.08814 Eigenvalues --- 0.08989 0.09494 0.09547 0.09757 0.10353 Eigenvalues --- 0.10515 0.10760 0.10856 0.11347 0.11554 Eigenvalues --- 0.12580 0.12963 0.13608 0.13642 0.13873 Eigenvalues --- 0.13997 0.14736 0.15736 0.16810 0.17421 Eigenvalues --- 0.17585 0.18390 0.18851 0.19281 0.19409 Eigenvalues --- 0.21104 0.22465 0.24358 0.25684 0.25886 Eigenvalues --- 0.27265 0.30591 0.31902 0.34783 0.36258 Eigenvalues --- 0.36902 0.40009 0.43898 0.45196 0.48185 Eigenvalues --- 0.51291 0.52767 0.56140 0.58340 0.60025 Eigenvalues --- 0.64021 0.67021 0.67811 0.69319 0.72374 Eigenvalues --- 0.74632 0.75194 0.76043 0.76638 0.78405 Eigenvalues --- 0.80189 0.81384 0.82575 0.83365 0.84338 Eigenvalues --- 0.84839 0.85935 0.86302 0.86915 0.87233 Eigenvalues --- 0.88000 0.89484 0.91522 0.93516 0.93843 Eigenvalues --- 0.94886 1.09600 1.10403 1.15336 Eigenvectors required to have negative eigenvalues: Y11 X35 Z35 X11 Y9 1 0.62734 -0.43427 -0.21463 0.21205 -0.19188 X37 Y23 Y24 Y12 X39 1 -0.18437 -0.18303 0.17993 0.14046 -0.13439 RFO step: Lambda0=8.535718278D-10 Lambda=-1.87387469D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 TrRot= -0.002697 0.002112 0.001901 -1.353293 -0.001269 1.353412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.64388 0.00000 0.00000 0.01314 0.00965 -0.63422 Y1 2.66395 0.00000 0.00000 -0.00305 0.00112 2.66507 Z1 1.72697 0.00000 0.00000 -0.00512 -0.00669 1.72028 X2 -3.20123 0.00001 0.00000 0.01008 0.00653 -3.19471 Y2 3.89854 0.00001 0.00000 -0.00669 -0.00318 3.89536 Z2 1.43379 -0.00001 0.00000 0.00900 0.00520 1.43899 X3 -3.28687 0.00001 0.00000 0.00046 -0.00275 -3.28963 Y3 4.99415 -0.00001 0.00000 -0.00012 0.00124 4.99538 Z3 -0.30807 0.00001 0.00000 0.01361 0.00843 -0.29965 X4 -3.41415 0.00000 0.00000 0.01280 0.00866 -3.40549 Y4 5.21698 0.00000 0.00000 -0.01377 -0.00832 5.20866 Z4 3.00541 -0.00002 0.00000 0.01521 0.00973 3.01514 X5 -5.39790 -0.00002 0.00000 0.01684 0.01350 -5.38440 Y5 2.03785 -0.00001 0.00000 -0.01450 -0.01121 2.02664 Z5 1.45748 0.00000 0.00000 0.00859 0.00651 1.46399 X6 -4.98517 -0.00001 0.00000 0.03228 0.02876 -4.95641 Y6 0.51447 0.00004 0.00000 -0.02545 -0.02047 0.49399 Z6 2.79589 -0.00002 0.00000 -0.00837 -0.00844 2.78745 X7 -6.13038 -0.00003 0.00000 -0.00526 -0.00743 -6.13781 Y7 -1.60567 -0.00002 0.00000 0.01190 0.01176 -1.59391 Z7 -1.21427 0.00001 0.00000 -0.01893 -0.01673 -1.23100 X8 -6.49169 0.00002 0.00000 -0.03216 -0.03474 -6.52643 Y8 -2.42385 0.00003 0.00000 0.00417 0.00628 -2.41756 Z8 0.65098 -0.00005 0.00000 -0.02722 -0.02411 0.62688 X9 -3.76800 -0.00002 0.00000 -0.00138 -0.00311 -3.77111 Y9 -2.83879 -0.00001 0.00000 0.00056 -0.00060 -2.83939 Z9 -2.28262 -0.00001 0.00000 0.00092 0.00531 -2.27732 X10 -3.40616 -0.00001 0.00000 0.01219 0.01094 -3.39522 Y10 -2.36311 0.00001 0.00000 -0.00800 -0.01156 -2.37467 Z10 -4.24639 0.00003 0.00000 0.00130 0.00522 -4.24117 X11 -1.55294 0.00000 0.00000 -0.01149 -0.01361 -1.56655 Y11 -3.21847 -0.00002 0.00000 -0.00478 -0.00371 -3.22218 Z11 -0.70387 -0.00001 0.00000 0.01399 0.01946 -0.68440 X12 1.02113 0.00001 0.00000 -0.00955 -0.01134 1.00978 Y12 -3.80697 -0.00001 0.00000 -0.02351 -0.02332 -3.83029 Z12 -1.68061 -0.00001 0.00000 0.02907 0.03600 -1.64461 X13 1.14282 0.00001 0.00000 -0.00049 -0.00177 1.14105 Y13 -3.40853 0.00000 0.00000 -0.04534 -0.04764 -3.45617 Z13 -3.69886 0.00002 0.00000 0.02513 0.03163 -3.66724 X14 3.05114 0.00000 0.00000 -0.00786 -0.01020 3.04094 Y14 -2.27967 0.00001 0.00000 -0.01698 -0.01486 -2.29453 Z14 -0.30743 0.00002 0.00000 0.01986 0.02544 -0.28199 X15 4.89997 0.00002 0.00000 -0.00802 -0.01011 4.88986 Y15 -2.69295 0.00000 0.00000 -0.03060 -0.02923 -2.72217 Z15 -1.09055 0.00000 0.00000 0.02679 0.03341 -1.05714 X16 2.45645 -0.00002 0.00000 0.00150 -0.00108 2.45537 Y16 0.51033 0.00000 0.00000 -0.01739 -0.01575 0.49457 Z16 -0.61701 0.00001 0.00000 -0.00504 -0.00308 -0.62009 X17 2.83005 0.00000 0.00000 0.00087 -0.00121 2.82883 Y17 0.93978 0.00000 0.00000 -0.03694 -0.03773 0.90205 Z17 -2.60256 0.00003 0.00000 -0.00940 -0.00784 -2.61040 X18 3.77146 -0.00001 0.00000 0.00937 0.00609 3.77755 Y18 2.42843 -0.00001 0.00000 -0.00581 -0.00193 2.42650 Z18 1.08609 0.00002 0.00000 -0.02284 -0.02291 1.06318 X19 5.42509 -0.00001 0.00000 0.00333 0.00021 5.42530 Y19 3.25416 0.00003 0.00000 -0.00931 -0.00635 3.24781 Z19 0.19959 0.00005 0.00000 -0.03667 -0.03730 0.16229 X20 4.34927 0.00000 0.00000 0.02062 0.01695 4.36622 Y20 1.56874 -0.00001 0.00000 0.00489 0.01104 1.57978 Z20 2.86418 0.00001 0.00000 -0.02126 -0.02012 2.84406 X21 1.69714 -0.00001 0.00000 0.01193 0.00828 1.70542 Y21 4.33933 0.00002 0.00000 -0.00334 0.00097 4.34030 Z21 1.63522 0.00000 0.00000 -0.02233 -0.02533 1.60989 X22 1.97755 0.00000 0.00000 0.02002 0.01577 1.99332 Y22 5.38553 0.00000 0.00000 0.00510 0.01159 5.39713 Z22 3.37428 0.00000 0.00000 -0.02868 -0.03291 3.34137 X23 -0.19874 0.00002 0.00000 0.00270 -0.00004 -0.19878 Y23 0.83661 0.00000 0.00000 -0.00584 -0.00404 0.83257 Z23 -0.22548 0.00001 0.00000 -0.00474 -0.00392 -0.22940 X24 -1.87613 0.00002 0.00000 -0.02076 -0.02342 -1.89955 Y24 -3.35675 -0.00001 0.00000 0.00515 0.00868 -3.34806 Z24 1.31039 -0.00003 0.00000 0.01322 0.01876 1.32914 X25 -0.57441 -0.00001 0.00000 0.02482 0.02094 -0.55347 Y25 1.69305 0.00001 0.00000 0.00023 0.00668 1.69974 Z25 3.55769 -0.00001 0.00000 -0.00373 -0.00408 3.55361 X26 -5.62350 -0.00001 0.00000 0.00434 0.00180 -5.62170 Y26 0.99253 -0.00002 0.00000 0.00859 0.00876 1.00129 Z26 -1.02362 0.00003 0.00000 -0.00028 -0.00116 -1.02478 X27 -8.38430 0.00005 0.00000 0.01222 0.01058 -8.37372 Y27 -2.07221 0.00001 0.00000 0.03567 0.03310 -2.03911 Z27 -2.91969 0.00000 0.00000 -0.04892 -0.04679 -2.96648 X28 -8.69536 0.00002 0.00000 0.00306 0.00174 -8.69362 Y28 -4.09090 0.00001 0.00000 0.03919 0.03624 -4.05466 Z28 -3.18645 0.00001 0.00000 -0.06562 -0.06107 -3.24753 X29 -10.07187 0.00005 0.00000 0.00683 0.00486 -10.06700 Y29 -1.25740 -0.00001 0.00000 0.04107 0.03934 -1.21806 Z29 -2.07204 0.00001 0.00000 -0.06472 -0.06406 -2.13610 X30 -8.07941 -0.00001 0.00000 0.04049 0.03924 -8.04017 Y30 -1.19756 -0.00005 0.00000 0.04556 0.04077 -1.15679 Z30 -4.76018 0.00008 0.00000 -0.03988 -0.03875 -4.79894 X31 -7.87578 0.00002 0.00000 0.01695 0.01326 -7.86252 Y31 3.28067 0.00002 0.00000 -0.03276 -0.02881 3.25186 Z31 2.19577 -0.00002 0.00000 0.03973 0.03545 2.23122 X32 -9.41750 0.00000 0.00000 0.02221 0.01870 -9.39880 Y32 1.91821 0.00000 0.00000 -0.03870 -0.03505 1.88316 Z32 2.09980 -0.00001 0.00000 0.03754 0.03454 2.13434 X33 -7.77351 0.00000 0.00000 0.02861 0.02431 -7.74920 Y33 4.01134 -0.00001 0.00000 -0.05296 -0.04661 3.96474 Z33 4.11915 -0.00004 0.00000 0.04697 0.04184 4.16100 X34 -8.29864 0.00002 0.00000 0.00039 -0.00314 -8.30179 Y34 4.84195 -0.00003 0.00000 -0.02090 -0.01856 4.82339 Z34 0.91777 0.00002 0.00000 0.05949 0.05314 0.97091 X35 -3.78061 0.00002 0.00000 -0.01482 -0.01636 -3.79698 Y35 -5.56517 0.00001 0.00000 0.00184 0.00124 -5.56393 Z35 -1.83203 -0.00003 0.00000 0.01077 0.01853 -1.81350 X36 1.53851 -0.00001 0.00000 0.00035 -0.00290 1.53561 Y36 6.67616 0.00000 0.00000 -0.01545 -0.01425 6.66191 Z36 -0.84922 -0.00001 0.00000 -0.03329 -0.03923 -0.88844 X37 1.38618 0.00001 0.00000 -0.01829 -0.01993 1.36624 Y37 -5.81290 0.00004 0.00000 -0.02201 -0.02139 -5.83429 Z37 -1.39040 -0.00001 0.00000 0.05193 0.06144 -1.32896 X38 3.23689 0.00002 0.00000 -0.01906 -0.02226 3.21464 Y38 -3.37528 0.00003 0.00000 0.01360 0.02015 -3.35513 Z38 3.23703 0.00000 0.00000 0.03022 0.03717 3.27419 X39 -3.09645 0.00000 0.00000 -0.00971 -0.01075 -3.10720 Y39 -6.45537 0.00002 0.00000 -0.00632 -0.00860 -6.46397 Z39 -3.26972 0.00000 0.00000 0.01818 0.02724 -3.24248 X40 8.22491 0.00280 0.00000 -0.04790 -0.04982 8.17509 Y40 -0.14677 0.00263 0.00000 0.05590 0.05549 -0.09127 Z40 -2.83128 0.00216 0.00000 0.01644 0.02070 -2.81058 X41 7.63447 0.00014 0.00000 -0.00168 -0.00322 7.63125 Y41 1.49712 0.00002 0.00000 0.02959 0.02657 1.52368 Z41 -4.86321 -0.00027 0.00000 -0.01531 -0.01321 -4.87642 X42 6.24840 0.00012 0.00000 0.04722 0.04613 6.29453 Y42 0.53125 0.00023 0.00000 0.00566 0.00097 0.53222 Z42 -6.03780 0.00002 0.00000 -0.05698 -0.05402 -6.09182 X43 6.81374 0.00012 0.00000 -0.04562 -0.04755 6.76619 Y43 3.27679 -0.00053 0.00000 0.02290 0.02055 3.29733 Z43 -4.19920 -0.00025 0.00000 -0.05448 -0.05481 -4.25401 X44 9.29512 -0.00061 0.00000 0.03185 0.03056 9.32568 Y44 1.92176 -0.00028 0.00000 0.04006 0.03587 1.95764 Z44 -6.01732 0.00052 0.00000 0.03897 0.04100 -5.97632 X45 9.46793 -0.00272 0.00000 -0.03841 -0.04070 9.42723 Y45 0.65655 -0.00212 0.00000 0.03373 0.03476 0.69131 Z45 -1.77915 -0.00224 0.00000 0.00681 0.01044 -1.76872 Item Value Threshold Converged? Maximum Force 0.002802 0.000450 NO RMS Force 0.000528 0.000300 NO Maximum Displacement 0.064063 0.001800 NO RMS Displacement 0.025569 0.001200 NO Predicted change in Energy=-4.991150D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335617 1.410295 0.910335 2 6 0 -1.690566 2.061337 0.761483 3 1 0 -1.740795 2.643442 -0.158566 4 1 0 -1.802110 2.756306 1.595545 5 6 0 -2.849299 1.072453 0.774710 6 1 0 -2.622818 0.261410 1.475055 7 6 0 -3.247988 -0.843463 -0.651418 8 1 0 -3.453639 -1.279319 0.331729 9 6 0 -1.995585 -1.502541 -1.205103 10 1 0 -1.796673 -1.256620 -2.244331 11 6 0 -0.828984 -1.705104 -0.362171 12 6 0 0.534353 -2.026902 -0.870291 13 1 0 0.603819 -1.828929 -1.940620 14 6 0 1.609198 -1.214211 -0.149223 15 1 0 2.587603 -1.440512 -0.559414 16 6 0 1.299324 0.261717 -0.328137 17 1 0 1.496954 0.477343 -1.381365 18 6 0 1.998995 1.284048 0.562611 19 1 0 2.870945 1.718666 0.085881 20 1 0 2.310505 0.835984 1.505013 21 6 0 0.902469 2.296788 0.851917 22 1 0 1.054821 2.856036 1.768175 23 8 0 -0.105189 0.440579 -0.121394 24 1 0 -1.005198 -1.771719 0.703352 25 1 0 -0.292884 0.899461 1.880490 26 8 0 -2.974877 0.529862 -0.542289 27 6 0 -4.431184 -1.079051 -1.569794 28 1 0 -4.600466 -2.145633 -1.718518 29 1 0 -5.327228 -0.644568 -1.130377 30 1 0 -4.254675 -0.612146 -2.539488 31 6 0 -4.160667 1.720809 1.180713 32 1 0 -4.973630 0.996525 1.129443 33 1 0 -4.100700 2.098049 2.201904 34 1 0 -4.393118 2.552426 0.513784 35 8 0 -2.009273 -2.944305 -0.959664 36 17 0 0.812610 3.525332 -0.470145 37 1 0 0.722986 -3.087372 -0.703257 38 35 0 1.701112 -1.775460 1.732627 39 1 0 -1.644262 -3.420585 -1.715845 40 8 0 4.326071 -0.048300 -1.487294 41 6 0 4.038285 0.806299 -2.580492 42 1 0 3.330921 0.281639 -3.223653 43 1 0 3.580514 1.744874 -2.251124 44 1 0 4.934939 1.035937 -3.162533 45 1 0 4.988674 0.365827 -0.935964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510595 0.000000 3 H 2.153537 1.089890 0.000000 4 H 2.105198 1.091368 1.758807 0.000000 5 C 2.539907 1.523394 2.137240 2.146098 0.000000 6 H 2.621094 2.148956 3.020059 2.629179 1.095247 7 C 4.000049 3.586043 3.830540 4.483050 2.421471 8 H 4.158229 3.801722 4.308396 4.539939 2.468256 9 C 3.964238 4.081877 4.283613 5.100867 3.358435 10 H 4.381671 4.478283 4.423124 5.554121 3.955656 11 C 3.401234 4.023804 4.447775 4.968279 3.617871 12 C 3.967593 4.932205 5.243564 5.866726 4.874539 13 H 4.416226 5.263053 5.354907 6.270353 5.264509 14 C 3.434094 4.737831 5.109210 5.517811 5.095162 15 H 4.339641 5.684228 5.964427 6.444122 6.136350 16 C 2.350761 3.655865 3.865707 4.420680 4.368597 17 H 3.079059 4.154650 4.082921 4.993945 4.888019 18 C 2.363740 3.775790 4.044018 4.205103 4.857542 19 H 3.325186 4.623986 4.709895 5.019285 5.797695 20 H 2.772262 4.250047 4.737871 4.539761 5.216592 21 C 1.523857 2.605273 2.850980 2.842338 3.947242 22 H 2.181599 3.030202 3.401910 2.863878 4.405711 23 O 1.434542 2.433053 2.743938 3.345147 2.955064 24 H 3.258281 3.894281 4.558251 4.683384 3.390445 25 H 1.097259 2.134396 3.048879 2.409736 2.790687 26 O 3.138625 2.386355 2.477382 3.301934 1.429917 27 C 5.396439 4.775759 4.804864 5.625066 3.553594 28 H 6.143649 5.684762 5.791927 6.545443 4.431574 29 H 5.770888 4.911860 4.961646 5.605627 3.566182 30 H 5.599157 4.961710 4.752603 5.870267 3.974526 31 C 3.847145 2.528460 2.915596 2.609048 1.518186 32 H 4.661585 3.470983 3.850003 3.656859 2.155083 33 H 4.039431 2.808007 3.382074 2.466676 2.157483 34 H 4.233796 2.757954 2.737728 2.815155 2.154479 35 O 5.025989 5.302864 5.651262 6.250518 4.455114 36 Cl 2.774442 3.150568 2.719317 3.419829 4.579941 37 H 4.894214 5.871959 6.261720 6.768247 5.678886 38 Br 3.869557 5.212257 5.911855 5.729595 5.452931 39 H 5.652147 6.015876 6.261538 7.010292 5.276586 40 O 5.441275 6.760732 6.768889 7.411094 7.606490 41 C 5.628651 6.750086 6.529823 7.439894 7.665966 42 H 5.639789 6.653117 6.379277 7.463019 7.403203 43 H 5.044090 6.079493 5.788139 6.692719 7.137949 44 H 6.671368 7.768312 7.494886 8.425366 8.723392 45 H 5.731301 7.097065 7.146862 7.631361 8.053543 6 7 8 9 10 6 H 0.000000 7 C 2.476584 0.000000 8 H 2.090767 1.094915 0.000000 9 C 3.269281 1.519692 2.130165 0.000000 10 H 4.101313 2.194171 3.063027 1.086295 0.000000 11 C 3.234257 2.584119 2.748019 1.453453 2.163351 12 C 4.550247 3.969198 4.231762 2.605310 2.813362 13 H 5.142717 4.179665 4.682798 2.721105 2.486391 14 C 4.767148 4.897132 5.086046 3.767290 3.998904 15 H 5.846717 5.866776 6.108742 4.628863 4.700494 16 C 4.316794 4.690840 5.039928 3.839024 3.944914 17 H 5.017797 4.979139 5.525298 4.018562 3.820906 18 C 4.820737 5.790595 6.029542 5.181367 5.361065 19 H 5.851054 6.674537 7.003479 5.977117 6.005737 20 H 4.966761 6.194156 6.251116 5.599628 5.941842 21 C 4.118096 5.417331 5.659930 5.202399 5.431283 22 H 4.510325 6.168864 6.284166 6.094469 6.414450 23 O 2.986504 3.436112 3.791501 2.919544 3.201322 24 H 2.710321 2.779778 2.524961 2.166916 3.095254 25 H 2.449507 4.263916 4.139580 4.264937 4.891239 26 O 2.065355 1.404464 2.065492 2.351382 2.734343 27 C 3.786573 1.516203 2.147438 2.498897 2.725285 28 H 4.461374 2.159525 2.503842 2.731771 2.987989 29 H 3.863018 2.142943 2.459878 3.441155 3.752375 30 H 4.420702 2.152147 3.054613 2.770717 2.558171 31 C 2.140434 3.281032 3.197097 4.557377 5.117077 32 H 2.487198 3.087857 2.850646 4.534776 5.152870 33 H 2.466918 4.185816 3.914442 5.385486 6.027550 34 H 3.050698 3.768432 3.949435 5.014529 5.371923 35 O 4.071966 2.458245 2.554617 1.462570 2.131631 36 Cl 5.122417 5.967217 6.475226 5.805655 5.729150 37 H 5.210930 4.561408 4.667381 3.186560 3.474945 38 Br 4.786603 5.571883 5.364712 4.729727 5.321644 39 H 4.969558 3.216598 3.471516 2.015732 2.232772 40 O 7.560324 7.661419 8.083820 6.492903 6.286584 41 C 7.817587 7.715751 8.304201 6.605302 6.198014 42 H 7.584542 7.152921 7.817134 5.969045 5.442200 43 H 7.386908 7.475759 8.080605 6.537028 6.158178 44 H 8.900944 8.763454 9.377553 7.635938 7.170322 45 H 7.984907 8.329823 8.694033 7.234854 7.098247 11 12 13 14 15 11 C 0.000000 12 C 1.490109 0.000000 13 H 2.135358 1.090698 0.000000 14 C 2.496207 1.528299 2.144241 0.000000 15 H 3.432489 2.157854 2.448264 1.084780 0.000000 16 C 2.898144 2.473235 2.730316 1.518683 2.147263 17 H 3.348405 2.731124 2.535615 2.095740 2.354419 18 C 4.217548 3.893684 4.231230 2.626775 3.004768 19 H 5.060871 4.516991 4.672472 3.201413 3.236834 20 H 4.449706 4.122244 4.678346 2.726101 3.085624 21 C 4.526265 4.668598 4.990891 3.718717 4.335775 22 H 5.375043 5.574538 5.992283 4.533283 5.121272 23 O 2.277236 2.656750 2.993817 2.382903 3.313835 24 H 1.082048 2.216232 3.095609 2.805844 3.822629 25 H 3.478604 4.100575 4.780069 3.493602 4.441375 26 O 3.103606 4.354230 4.508468 4.920369 5.901174 27 C 3.850473 5.103360 5.104026 6.206650 7.100345 28 H 4.032099 5.205762 5.218641 6.472261 7.314989 29 H 4.684985 6.027987 6.102173 7.028596 7.975217 30 H 4.203644 5.265220 5.044221 6.360885 7.171029 31 C 5.021701 6.347847 6.711458 6.608661 7.652525 32 H 5.167379 6.593779 6.965372 7.060875 8.121800 33 H 5.634055 6.923678 7.396902 7.007267 8.054794 34 H 5.621113 6.867742 7.084472 7.117227 8.113309 35 O 1.812651 2.705485 3.005759 4.091867 4.853130 36 Cl 5.483059 5.573584 5.556437 4.816722 5.274294 37 H 2.106090 1.089991 1.768883 2.145008 2.491915 38 Br 3.285501 2.863517 3.834013 1.965911 2.480224 39 H 2.332378 2.720970 2.763649 4.231712 4.813180 40 O 5.530415 4.321190 4.151061 3.245179 2.412776 41 C 5.909179 4.819684 4.376005 3.986728 3.352222 42 H 5.425867 4.323016 3.679369 3.828057 3.258296 43 H 5.908820 5.041040 4.661458 4.130407 3.740914 44 H 6.969801 5.830996 5.334709 5.020334 4.291737 45 H 6.201865 5.056723 5.005322 3.812656 3.028166 16 17 18 19 20 16 C 0.000000 17 H 1.093087 0.000000 18 C 1.525822 2.163761 0.000000 19 H 2.182682 2.362529 1.084648 0.000000 20 H 2.170877 3.020209 1.088999 1.762712 0.000000 21 C 2.385694 2.941316 1.520431 2.189962 2.131443 22 H 3.344368 3.971557 2.194538 2.724341 2.393033 23 O 1.430871 2.038563 2.367889 3.245589 2.938898 24 H 3.241860 3.957914 4.287504 5.252479 4.293793 25 H 2.796404 3.744515 2.671595 3.728475 2.631092 26 O 4.287955 4.550173 5.150631 5.998457 5.676303 27 C 6.014823 6.131940 7.174859 7.993095 7.653245 28 H 6.521965 6.646218 7.779406 8.602944 8.187961 29 H 6.736181 6.920343 7.762688 8.618248 8.214151 30 H 6.041574 5.967367 7.233738 7.943532 7.845805 31 C 5.849536 6.333966 6.205984 7.116335 6.539430 32 H 6.481854 6.960040 7.001533 7.946563 7.295577 33 H 6.239670 6.841070 6.368372 7.295569 6.571302 34 H 6.193551 6.526140 6.516922 7.324266 6.990512 35 O 4.650185 4.917229 6.021836 6.830300 6.247055 36 Cl 3.302762 3.254057 2.738147 2.794629 3.657530 37 H 3.418959 3.710263 4.726514 5.323013 4.773824 38 Br 2.925453 3.848863 3.289113 4.035988 2.691247 39 H 4.914242 5.017266 6.371676 7.074263 6.643228 40 O 3.255911 2.879484 3.375285 2.777489 3.714616 41 C 3.587698 2.829219 3.777042 3.050351 4.435928 42 H 3.537201 2.606868 4.136985 3.637257 4.869171 43 H 3.331885 2.589273 3.260470 2.442492 4.067870 44 H 4.674495 3.912074 4.749529 3.908757 5.358509 45 H 3.740534 3.521779 3.468002 2.712769 3.654040 21 22 23 24 25 21 C 0.000000 22 H 1.084204 0.000000 23 O 2.325559 3.278800 0.000000 24 H 4.495999 5.176257 2.526753 0.000000 25 H 2.106976 2.378467 2.062363 3.004704 0.000000 26 O 4.483263 5.194977 2.901763 3.275444 3.633118 27 C 6.760830 7.531480 4.808468 4.169456 5.739730 28 H 7.524928 8.316008 5.426492 4.351002 6.385979 29 H 7.168695 7.834946 5.428193 4.828352 6.065803 30 H 6.823464 7.666485 4.916669 4.734947 6.125108 31 C 5.106388 5.369838 4.447625 4.731026 4.015476 32 H 6.024636 6.340976 5.057211 4.857281 4.741611 33 H 5.185910 5.228964 4.910095 5.177152 4.004920 34 H 5.312525 5.598724 4.821792 5.496560 4.627321 35 O 6.263316 7.104487 3.973118 2.269085 5.078091 36 Cl 1.806998 2.348765 3.237234 5.721911 3.693615 37 H 5.607135 6.445323 3.670269 2.587684 4.858248 38 Br 4.242250 4.676507 3.407485 2.895433 3.339624 39 H 6.765175 7.669381 4.451921 2.996610 5.781232 40 O 4.763655 5.452920 4.662699 6.015940 5.794391 41 C 4.882247 5.658038 4.832111 6.547253 6.218365 42 H 5.154462 6.060239 4.632076 6.199965 6.290146 43 H 4.135867 4.875302 4.452116 6.490308 5.726094 44 H 5.828067 6.532990 5.916576 7.623202 7.265041 45 H 4.860268 5.384117 5.159124 6.571374 6.009329 26 27 28 29 30 26 O 0.000000 27 C 2.401083 0.000000 28 H 3.344298 1.090125 0.000000 29 H 2.694196 1.088466 1.768414 0.000000 30 H 2.632654 1.090624 1.773456 1.771161 0.000000 31 C 2.406904 3.934169 4.852663 3.506710 4.392199 32 H 2.647164 3.447919 4.257145 2.815139 4.070107 33 H 3.355188 4.942559 5.798992 4.486693 5.463484 34 H 2.686534 4.186929 5.205567 3.714378 4.399563 35 O 3.629935 3.117223 2.815673 4.040638 3.602310 36 Cl 4.829399 7.064485 7.938493 7.451280 6.861361 37 H 5.175373 5.599081 5.500615 6.538716 5.854536 38 Br 5.688113 6.999717 7.194256 7.672893 7.421298 39 H 4.330566 3.642945 3.219418 4.649009 3.921731 40 O 7.384521 8.818094 9.172532 9.678281 8.663385 41 C 7.308565 8.735443 9.169784 9.587527 8.413492 42 H 6.856706 8.052142 8.429946 8.955624 7.668651 43 H 6.882551 8.522093 9.074588 9.290499 8.187117 44 H 8.347872 9.733152 10.155369 10.595557 9.356995 45 H 7.974963 9.551081 9.943412 10.367089 9.432244 31 32 33 34 35 31 C 0.000000 32 H 1.090012 0.000000 33 H 1.090292 1.767918 0.000000 34 H 1.091062 1.771118 1.772489 0.000000 35 O 5.565339 5.355550 6.308321 6.169912 0.000000 36 Cl 5.542121 6.514147 5.772140 5.386489 7.075228 37 H 7.107602 7.244890 7.654835 7.711228 2.747991 38 Br 6.847551 7.252580 6.991804 7.573363 4.730919 39 H 6.415315 6.220226 7.199872 6.942933 0.965342 40 O 9.070432 9.717171 9.446030 9.316242 6.985831 41 C 9.066741 9.747534 9.528012 9.149430 7.298430 42 H 8.808719 9.403514 9.378966 8.876130 6.637020 43 H 8.467819 9.228306 8.885676 8.477951 7.409588 44 H 10.102617 10.798256 10.561630 10.140399 8.301628 45 H 9.488242 10.193684 9.770544 9.741715 7.741370 36 37 38 39 40 36 Cl 0.000000 37 H 6.617419 0.000000 38 Br 5.808618 2.934514 0.000000 39 H 7.472198 2.596194 5.078378 0.000000 40 O 5.113693 4.778378 4.499043 6.860715 0.000000 41 C 4.717170 5.447559 5.543542 7.134809 1.417125 42 H 4.944213 4.950147 5.608266 6.382193 2.028330 43 H 3.742086 5.823398 5.638721 7.366598 2.086808 44 H 5.517213 6.386726 6.505703 8.077089 2.086316 45 H 5.257278 5.493163 4.744950 7.677302 0.956300 41 42 43 44 45 41 C 0.000000 42 H 1.090544 0.000000 43 H 1.094971 1.774589 0.000000 44 H 1.093386 1.773576 1.779811 0.000000 45 H 1.949803 2.826439 2.369459 2.325843 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311797 1.387540 -0.937412 2 6 0 1.659296 2.057545 -0.806121 3 1 0 1.703959 2.661804 0.099824 4 1 0 1.761695 2.733823 -1.656559 5 6 0 2.829400 1.082089 -0.797771 6 1 0 2.611435 0.252135 -1.478383 7 6 0 3.252120 -0.794800 0.672644 8 1 0 3.461542 -1.251395 -0.300239 9 6 0 2.008161 -1.455026 1.243723 10 1 0 1.807753 -1.186895 2.277154 11 6 0 0.842899 -1.690957 0.407644 12 6 0 -0.515957 -2.016381 0.925366 13 1 0 -0.586331 -1.793948 1.990821 14 6 0 -1.601084 -1.233465 0.186963 15 1 0 -2.576269 -1.461293 0.603923 16 6 0 -1.308115 0.249768 0.330436 17 1 0 -1.506872 0.487960 1.378577 18 6 0 -2.020744 1.242573 -0.583146 19 1 0 -2.897059 1.678241 -0.115463 20 1 0 -2.328254 0.768759 -1.514198 21 6 0 -0.936410 2.260793 -0.898039 22 1 0 -1.096420 2.796401 -1.827027 23 8 0 0.093962 0.439914 0.117322 24 1 0 1.018497 -1.780729 -0.656280 25 1 0 0.273736 0.853429 -1.895146 26 8 0 2.962962 0.572308 0.531495 27 6 0 4.439154 -0.994891 1.594483 28 1 0 4.620985 -2.055626 1.768124 29 1 0 5.329532 -0.560598 1.143511 30 1 0 4.258495 -0.507239 2.553137 31 6 0 4.132635 1.735774 -1.221046 32 1 0 4.954008 1.022354 -1.153934 33 1 0 4.066980 2.088021 -2.250778 34 1 0 4.356289 2.585575 -0.574337 35 8 0 2.038250 -2.901941 1.032429 36 17 0 -0.859096 3.521239 0.394456 37 1 0 -0.692495 -3.082618 0.783755 38 35 0 -1.688914 -1.840120 -1.680941 39 1 0 1.679763 -3.364379 1.800233 40 8 0 -4.329564 -0.067705 1.501338 41 6 0 -4.050296 0.815798 2.573566 42 1 0 -3.336065 0.314721 3.227847 43 1 0 -3.603865 1.751545 2.221376 44 1 0 -4.948800 1.048764 3.151416 45 1 0 -4.997637 0.325569 0.941405 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2740738 0.1911430 0.1498882 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2472.1788517108 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2472.1351693019 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.22D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.43D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003503 -0.000213 -0.003077 Ang= 0.53 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25439232. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2896. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2792 1466. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2896. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1636 778. Error on total polarization charges = 0.01650 SCF Done: E(RwB97XD) = -3883.72247293 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001126 0.000000491 0.000005490 2 6 -0.000002289 0.000017537 0.000001250 3 1 0.000009926 -0.000021649 0.000032219 4 1 -0.000001042 -0.000011172 -0.000027202 5 6 -0.000092162 -0.000041147 0.000016643 6 1 -0.000018383 0.000112808 -0.000102223 7 6 -0.000107220 -0.000046801 0.000037352 8 1 0.000037772 0.000090292 -0.000195103 9 6 -0.000049633 -0.000010026 -0.000025895 10 1 -0.000006276 0.000006975 0.000062606 11 6 0.000006336 -0.000043780 -0.000031901 12 6 0.000001071 -0.000042656 -0.000046352 13 1 -0.000013247 0.000002661 0.000111923 14 6 0.000028253 0.000054244 0.000007827 15 1 -0.000024463 0.000046868 0.000046459 16 6 0.000016518 -0.000003929 -0.000008729 17 1 -0.000108694 0.000014294 0.000149238 18 6 0.000020482 -0.000037015 0.000006460 19 1 -0.000083424 -0.000001299 0.000063168 20 1 -0.000020202 0.000009541 -0.000019621 21 6 -0.000031221 0.000031211 0.000030696 22 1 -0.000021343 -0.000020937 -0.000014915 23 8 0.000033642 0.000006973 0.000030439 24 1 0.000001049 -0.000002946 -0.000051022 25 1 -0.000028522 0.000039565 -0.000032555 26 8 -0.000052953 -0.000056985 0.000114338 27 6 0.000151101 0.000052385 -0.000020183 28 1 0.000065428 0.000065296 0.000024771 29 1 0.000107734 -0.000033632 0.000006037 30 1 -0.000036728 -0.000134481 0.000248365 31 6 0.000062623 0.000073052 -0.000051404 32 1 -0.000005538 0.000020246 -0.000026684 33 1 0.000006989 -0.000031335 -0.000151235 34 1 0.000047126 -0.000138699 0.000085031 35 8 0.000053828 0.000043917 -0.000074760 36 17 -0.000016681 -0.000015524 0.000028391 37 1 -0.000037755 0.000152414 -0.000047106 38 35 0.000035479 0.000046354 -0.000070657 39 1 0.000016210 0.000031788 0.000046158 40 8 -0.000404664 -0.000698648 -0.000510362 41 6 -0.000138278 -0.000004538 -0.000695949 42 1 0.000886067 0.000535780 0.000893351 43 1 0.000195490 -0.000293427 -0.000344249 44 1 -0.000796052 -0.000120738 0.000312331 45 1 0.000314772 0.000356672 0.000187566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893351 RMS 0.000192375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 12 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 3 4 5 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03261 0.00000 0.00009 0.00018 0.00081 Eigenvalues --- 0.00087 0.00119 0.00128 0.00152 0.00191 Eigenvalues --- 0.00204 0.00229 0.00236 0.00248 0.00383 Eigenvalues --- 0.00508 0.00613 0.00793 0.00897 0.01070 Eigenvalues --- 0.01081 0.01194 0.01407 0.01623 0.01827 Eigenvalues --- 0.02029 0.02308 0.02349 0.02510 0.02843 Eigenvalues --- 0.03199 0.03290 0.03571 0.04016 0.04159 Eigenvalues --- 0.04386 0.04545 0.04907 0.04948 0.04996 Eigenvalues --- 0.05191 0.05258 0.05397 0.05595 0.05869 Eigenvalues --- 0.05992 0.06149 0.06268 0.06426 0.06489 Eigenvalues --- 0.06757 0.07217 0.07471 0.07806 0.08814 Eigenvalues --- 0.08989 0.09494 0.09548 0.09758 0.10353 Eigenvalues --- 0.10518 0.10760 0.10856 0.11349 0.11555 Eigenvalues --- 0.12583 0.12968 0.13609 0.13641 0.13873 Eigenvalues --- 0.13997 0.14741 0.15737 0.16811 0.17421 Eigenvalues --- 0.17593 0.18393 0.18856 0.19283 0.19410 Eigenvalues --- 0.21103 0.22470 0.24359 0.25684 0.25886 Eigenvalues --- 0.27264 0.30591 0.31902 0.34785 0.36271 Eigenvalues --- 0.36902 0.40009 0.43898 0.45198 0.48185 Eigenvalues --- 0.51289 0.52768 0.56140 0.58340 0.60025 Eigenvalues --- 0.64027 0.67024 0.67820 0.69316 0.72373 Eigenvalues --- 0.74635 0.75194 0.76043 0.76639 0.78398 Eigenvalues --- 0.80192 0.81380 0.82576 0.83360 0.84340 Eigenvalues --- 0.84840 0.85937 0.86304 0.86914 0.87231 Eigenvalues --- 0.87999 0.89484 0.91522 0.93517 0.93843 Eigenvalues --- 0.94886 1.09600 1.10402 1.15372 Eigenvectors required to have negative eigenvalues: Y11 X35 Z35 X11 Y9 1 0.62741 -0.43404 -0.21508 0.21222 -0.19179 X37 Y23 Y24 Y12 X39 1 -0.18411 -0.18298 0.17980 0.14075 -0.13415 RFO step: Lambda0=3.502221208D-08 Lambda=-1.07390087D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 TrRot= 0.001929 -0.000794 0.000834 1.448723 -0.001500 -1.448733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.63422 0.00000 0.00000 -0.00833 -0.00669 -0.64091 Y1 2.66507 0.00000 0.00000 0.00110 -0.00227 2.66280 Z1 1.72028 0.00001 0.00000 0.00920 0.01389 1.73417 X2 -3.19471 0.00000 0.00000 -0.00513 -0.00343 -3.19813 Y2 3.89536 0.00002 0.00000 0.00477 0.00187 3.89723 Z2 1.43899 0.00000 0.00000 -0.00472 0.00133 1.44033 X3 -3.28963 0.00001 0.00000 0.00521 0.00724 -3.28238 Y3 4.99538 -0.00002 0.00000 -0.00004 -0.00034 4.99504 Z3 -0.29965 0.00003 0.00000 -0.00823 -0.00055 -0.30020 X4 -3.40549 0.00000 0.00000 -0.00864 -0.00721 -3.41271 Y4 5.20866 -0.00001 0.00000 0.01020 0.00496 5.21362 Z4 3.01514 -0.00003 0.00000 -0.00971 -0.00173 3.01341 X5 -5.38440 -0.00009 0.00000 -0.01154 -0.00986 -5.39425 Y5 2.02664 -0.00004 0.00000 0.01226 0.00935 2.03599 Z5 1.46399 0.00002 0.00000 -0.00792 -0.00503 1.45896 X6 -4.95641 -0.00002 0.00000 -0.02697 -0.02555 -4.98196 Y6 0.49399 0.00011 0.00000 0.02046 0.01555 0.50955 Z6 2.78745 -0.00010 0.00000 0.00600 0.00668 2.79413 X7 -6.13781 -0.00011 0.00000 0.01160 0.01374 -6.12407 Y7 -1.59391 -0.00005 0.00000 -0.00830 -0.00721 -1.60113 Z7 -1.23100 0.00004 0.00000 0.01094 0.00826 -1.22274 X8 -6.52643 0.00004 0.00000 0.03492 0.03671 -6.48973 Y8 -2.41756 0.00009 0.00000 -0.00450 -0.00619 -2.42375 Z8 0.62688 -0.00020 0.00000 0.01700 0.01304 0.63991 X9 -3.77111 -0.00005 0.00000 0.00956 0.01187 -3.75924 Y9 -2.83939 -0.00001 0.00000 0.00466 0.00731 -2.83208 Z9 -2.27732 -0.00003 0.00000 -0.00728 -0.01136 -2.28867 X10 -3.39522 -0.00001 0.00000 0.00092 0.00360 -3.39162 Y10 -2.37467 0.00001 0.00000 0.01898 0.02454 -2.35012 Z10 -4.24117 0.00006 0.00000 -0.00541 -0.00870 -4.24987 X11 -1.56655 0.00001 0.00000 0.01533 0.01736 -1.54920 Y11 -3.22218 -0.00004 0.00000 0.00358 0.00385 -3.21833 Z11 -0.68440 -0.00003 0.00000 -0.01577 -0.02001 -0.70441 X12 1.00978 0.00000 0.00000 0.01568 0.01787 1.02765 Y12 -3.83029 -0.00004 0.00000 0.02011 0.02179 -3.80850 Z12 -1.64461 -0.00005 0.00000 -0.02357 -0.02822 -1.67283 X13 1.14105 -0.00001 0.00000 0.01321 0.01578 1.15683 Y13 -3.45617 0.00000 0.00000 0.04029 0.04498 -3.41120 Z13 -3.66724 0.00011 0.00000 -0.01981 -0.02385 -3.69109 X14 3.04094 0.00003 0.00000 0.01085 0.01281 3.05375 Y14 -2.29453 0.00005 0.00000 0.01353 0.01314 -2.28139 Z14 -0.28199 0.00001 0.00000 -0.00944 -0.01145 -0.29344 X15 4.88986 -0.00002 0.00000 0.01283 0.01493 4.90479 Y15 -2.72217 0.00005 0.00000 0.02461 0.02536 -2.69681 Z15 -1.05714 0.00005 0.00000 -0.01061 -0.01290 -1.07004 X16 2.45537 0.00002 0.00000 0.00394 0.00599 2.46135 Y16 0.49457 0.00000 0.00000 0.01425 0.01433 0.50891 Z16 -0.62009 -0.00001 0.00000 0.01141 0.01345 -0.60664 X17 2.82883 -0.00011 0.00000 0.00680 0.00922 2.83805 Y17 0.90205 0.00001 0.00000 0.03038 0.03342 0.93547 Z17 -2.61040 0.00015 0.00000 0.01535 0.01809 -2.59231 X18 3.77755 0.00002 0.00000 -0.00441 -0.00266 3.77490 Y18 2.42650 -0.00004 0.00000 0.00481 0.00235 2.42885 Z18 1.06318 0.00001 0.00000 0.02766 0.03281 1.09599 X19 5.42530 -0.00008 0.00000 0.00054 0.00246 5.42776 Y19 3.24781 0.00000 0.00000 0.00827 0.00711 3.25492 Z19 0.16229 0.00006 0.00000 0.03966 0.04633 0.20862 X20 4.36622 -0.00002 0.00000 -0.01396 -0.01254 4.35368 Y20 1.57978 0.00001 0.00000 -0.00463 -0.00975 1.57003 Z20 2.84406 -0.00002 0.00000 0.02632 0.03029 2.87435 X21 1.70542 -0.00003 0.00000 -0.00742 -0.00574 1.69967 Y21 4.34030 0.00003 0.00000 0.00158 -0.00167 4.33863 Z21 1.60989 0.00003 0.00000 0.02702 0.03463 1.64452 X22 1.99332 -0.00002 0.00000 -0.01596 -0.01459 1.97873 Y22 5.39713 -0.00002 0.00000 -0.00651 -0.01236 5.38477 Z22 3.34137 -0.00001 0.00000 0.03331 0.04253 3.38390 X23 -0.19878 0.00003 0.00000 0.00237 0.00435 -0.19443 Y23 0.83257 0.00001 0.00000 0.00461 0.00415 0.83672 Z23 -0.22940 0.00003 0.00000 0.00825 0.01030 -0.21911 X24 -1.89955 0.00000 0.00000 0.01922 0.02087 -1.87868 Y24 -3.34806 0.00000 0.00000 -0.01011 -0.01284 -3.36090 Z24 1.32914 -0.00005 0.00000 -0.01604 -0.02055 1.30859 X25 -0.55347 -0.00003 0.00000 -0.01993 -0.01864 -0.57211 Y25 1.69974 0.00004 0.00000 -0.00287 -0.00897 1.69077 Z25 3.55361 -0.00003 0.00000 0.00753 0.01078 3.56439 X26 -5.62170 -0.00005 0.00000 0.00149 0.00361 -5.61809 Y26 1.00129 -0.00006 0.00000 -0.00538 -0.00459 0.99670 Z26 -1.02478 0.00011 0.00000 -0.00144 -0.00015 -1.02493 X27 -8.37372 0.00015 0.00000 -0.00303 -0.00059 -8.37431 Y27 -2.03911 0.00005 0.00000 -0.02783 -0.02417 -2.06329 Z27 -2.96648 -0.00002 0.00000 0.03571 0.03194 -2.93454 X28 -8.69362 0.00007 0.00000 0.00607 0.00854 -8.68508 Y28 -4.05466 0.00007 0.00000 -0.03066 -0.02660 -4.08126 Z28 -3.24753 0.00002 0.00000 0.04713 0.04029 -3.20723 X29 -10.06700 0.00011 0.00000 0.00101 0.00331 -10.06370 Y29 -1.21806 -0.00003 0.00000 -0.03478 -0.03236 -1.25042 Z29 -2.13610 0.00001 0.00000 0.05044 0.04757 -2.08853 X30 -8.04017 -0.00004 0.00000 -0.02774 -0.02495 -8.06512 Y30 -1.15679 -0.00013 0.00000 -0.03333 -0.02694 -1.18373 Z30 -4.79894 0.00025 0.00000 0.02918 0.02678 -4.77216 X31 -7.86252 0.00006 0.00000 -0.01186 -0.01030 -7.87282 Y31 3.25186 0.00007 0.00000 0.02870 0.02471 3.27657 Z31 2.23122 -0.00005 0.00000 -0.03636 -0.03208 2.19914 X32 -9.39880 -0.00001 0.00000 -0.01706 -0.01550 -9.41430 Y32 1.88316 0.00002 0.00000 0.03482 0.03100 1.91416 Z32 2.13434 -0.00003 0.00000 -0.03753 -0.03556 2.09878 X33 -7.74920 0.00001 0.00000 -0.02357 -0.02235 -7.77155 Y33 3.96474 -0.00003 0.00000 0.04416 0.03730 4.00204 Z33 4.16100 -0.00015 0.00000 -0.04171 -0.03634 4.12466 X34 -8.30179 0.00005 0.00000 0.00480 0.00661 -8.29518 Y34 4.82339 -0.00014 0.00000 0.02013 0.01805 4.84143 Z34 0.97091 0.00009 0.00000 -0.05228 -0.04575 0.92516 X35 -3.79698 0.00005 0.00000 0.01931 0.02152 -3.77545 Y35 -5.56393 0.00004 0.00000 0.00201 0.00400 -5.55993 Z35 -1.81350 -0.00007 0.00000 -0.02521 -0.03335 -1.84685 X36 1.53561 -0.00002 0.00000 0.00432 0.00647 1.54208 Y36 6.66191 -0.00002 0.00000 0.01382 0.01427 6.67618 Z36 -0.88844 0.00003 0.00000 0.03759 0.04865 -0.83979 X37 1.36624 -0.00004 0.00000 0.02256 0.02468 1.39093 Y37 -5.83429 0.00015 0.00000 0.01840 0.01964 -5.81464 Z37 -1.32896 -0.00005 0.00000 -0.04338 -0.05096 -1.37992 X38 3.21464 0.00004 0.00000 0.01109 0.01239 3.22703 Y38 -3.35513 0.00005 0.00000 -0.01372 -0.01940 -3.37453 Z38 3.27419 -0.00007 0.00000 -0.01780 -0.02140 3.25279 X39 -3.10720 0.00002 0.00000 0.01737 0.01983 -3.08737 Y39 -6.46397 0.00003 0.00000 0.01423 0.01835 -6.44562 Z39 -3.24248 0.00005 0.00000 -0.03368 -0.04301 -3.28549 X40 8.17509 -0.00040 0.00000 0.00612 0.00856 8.18365 Y40 -0.09127 -0.00070 0.00000 0.00004 0.00332 -0.08796 Z40 -2.81058 -0.00051 0.00000 0.02104 0.02323 -2.78735 X41 7.63125 -0.00014 0.00000 -0.03557 -0.03274 7.59852 Y41 1.52368 0.00000 0.00000 -0.05327 -0.04687 1.47682 Z41 -4.87642 -0.00070 0.00000 -0.00770 -0.00328 -4.87970 X42 6.29453 0.00089 0.00000 -0.07112 -0.06808 6.22645 Y42 0.53222 0.00054 0.00000 -0.07593 -0.06780 0.46443 Z42 -6.09182 0.00089 0.00000 0.05343 0.05608 -6.03574 X43 6.76619 0.00020 0.00000 -0.00823 -0.00549 6.76070 Y43 3.29733 -0.00029 0.00000 -0.03093 -0.02541 3.27193 Z43 -4.25401 -0.00034 0.00000 -0.03541 -0.02847 -4.28248 X44 9.32568 -0.00080 0.00000 -0.06201 -0.05896 9.26672 Y44 1.95764 -0.00012 0.00000 -0.09716 -0.08906 1.86858 Z44 -5.97632 0.00031 0.00000 -0.06003 -0.05472 -6.03105 X45 9.42723 0.00031 0.00000 0.03328 0.03554 9.46277 Y45 0.69131 0.00036 0.00000 0.01827 0.02005 0.71137 Z45 -1.76872 0.00019 0.00000 -0.03116 -0.02754 -1.79626 Item Value Threshold Converged? Maximum Force 0.000893 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.089058 0.001800 NO RMS Displacement 0.025513 0.001200 NO Predicted change in Energy=-3.731404D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339156 1.409095 0.917685 2 6 0 -1.692380 2.062325 0.762187 3 1 0 -1.736962 2.643260 -0.158859 4 1 0 -1.805926 2.758930 1.594628 5 6 0 -2.854517 1.077402 0.772047 6 1 0 -2.636337 0.269641 1.478591 7 6 0 -3.240718 -0.847279 -0.647044 8 1 0 -3.434215 -1.282592 0.338627 9 6 0 -1.989302 -1.498672 -1.211112 10 1 0 -1.794767 -1.243632 -2.248934 11 6 0 -0.819799 -1.703066 -0.372760 12 6 0 0.543810 -2.015369 -0.885225 13 1 0 0.612169 -1.805129 -1.953242 14 6 0 1.615975 -1.207259 -0.155281 15 1 0 2.595504 -1.427091 -0.566241 16 6 0 1.302491 0.269302 -0.321022 17 1 0 1.501831 0.495029 -1.371791 18 6 0 1.997590 1.285291 0.579972 19 1 0 2.872249 1.722430 0.110399 20 1 0 2.303870 0.830826 1.521040 21 6 0 0.899429 2.295904 0.870244 22 1 0 1.047100 2.849496 1.790681 23 8 0 -0.102886 0.442774 -0.115946 24 1 0 -0.994153 -1.778511 0.692479 25 1 0 -0.302747 0.894716 1.886196 26 8 0 -2.972965 0.527432 -0.542370 27 6 0 -4.431495 -1.091844 -1.552894 28 1 0 -4.595948 -2.159709 -1.697195 29 1 0 -5.325478 -0.661692 -1.105202 30 1 0 -4.267878 -0.626401 -2.525319 31 6 0 -4.166117 1.733885 1.163737 32 1 0 -4.981832 1.012930 1.110626 33 1 0 -4.112529 2.117788 2.182676 34 1 0 -4.389619 2.561976 0.489573 35 8 0 -1.997885 -2.942186 -0.977311 36 17 0 0.816031 3.532882 -0.444400 37 1 0 0.736046 -3.076977 -0.730221 38 35 0 1.707671 -1.785725 1.721305 39 1 0 -1.633768 -3.410873 -1.738605 40 8 0 4.330599 -0.046545 -1.475001 41 6 0 4.020961 0.781498 -2.582229 42 1 0 3.294893 0.245763 -3.193974 43 1 0 3.577611 1.731430 -2.266189 44 1 0 4.903736 0.988809 -3.191492 45 1 0 5.007481 0.376439 -0.950538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510663 0.000000 3 H 2.153130 1.089862 0.000000 4 H 2.105166 1.091380 1.758651 0.000000 5 C 2.541313 1.523395 2.137154 2.145628 0.000000 6 H 2.624884 2.148955 3.020627 2.626711 1.095119 7 C 3.994829 3.584562 3.831902 4.482016 2.422265 8 H 4.142448 3.794979 4.305865 4.534619 2.468497 9 C 3.963568 4.082007 4.280948 5.102253 3.364175 10 H 4.379867 4.472883 4.413579 5.549198 3.954313 11 C 3.403206 4.028359 4.447189 4.975186 3.630656 12 C 3.969518 4.933772 5.237591 5.870679 4.884712 13 H 4.413442 5.257538 5.341010 6.266195 5.268215 14 C 3.437893 4.741007 5.105752 5.522885 5.105381 15 H 4.342605 5.685657 5.958522 6.447071 6.145423 16 C 2.351282 3.654796 3.860085 4.419302 4.373619 17 H 3.076759 4.148887 4.071349 4.986597 4.890088 18 C 2.364267 3.775297 4.041884 4.203317 4.860355 19 H 3.326111 4.623440 4.707999 5.016233 5.800835 20 H 2.772006 4.249995 4.736592 4.540201 5.218308 21 C 1.524065 2.604555 2.851362 2.838675 3.947974 22 H 2.181418 3.030213 3.405032 2.861188 4.404605 23 O 1.434571 2.433219 2.741201 3.345294 2.960195 24 H 3.261989 3.904408 4.563836 4.696938 3.409329 25 H 1.097236 2.134897 3.049037 2.412437 2.790382 26 O 3.137840 2.386978 2.480224 3.302776 1.429751 27 C 5.394969 4.776100 4.811948 5.623964 3.549343 28 H 6.139564 5.683735 5.797309 6.543190 4.428163 29 H 5.765730 4.909869 4.969479 5.601517 3.557269 30 H 5.606458 4.966904 4.764069 5.873299 3.971543 31 C 3.848592 2.527546 2.911532 2.609001 1.518120 32 H 4.663541 3.470322 3.846914 3.656385 2.155055 33 H 4.042375 2.806775 3.376718 2.465214 2.157516 34 H 4.233044 2.756641 2.731970 2.816985 2.154133 35 O 5.027528 5.307007 5.651120 6.257352 4.466672 36 Cl 2.774923 3.148097 2.718590 3.410469 4.580616 37 H 4.898622 5.876816 6.258062 6.776752 5.692786 38 Br 3.878426 5.223768 5.917468 5.745895 5.469200 39 H 5.653671 6.017749 6.257697 7.014739 5.285661 40 O 5.445223 6.762294 6.766283 7.412845 7.611726 41 C 5.626179 6.742989 6.518632 7.437002 7.655777 42 H 5.609402 6.619970 6.346612 7.434049 7.364522 43 H 5.057867 6.087147 5.789383 6.704039 7.143591 44 H 6.674570 7.764841 7.485515 8.429700 8.712518 45 H 5.757010 7.117849 7.159102 7.653539 8.078964 6 7 8 9 10 6 H 0.000000 7 C 2.476108 0.000000 8 H 2.084600 1.094753 0.000000 9 C 3.283305 1.519384 2.129825 0.000000 10 H 4.110070 2.194064 3.063458 1.086261 0.000000 11 C 3.258663 2.582335 2.741904 1.453392 2.163717 12 C 4.574083 3.967848 4.226045 2.605731 2.815000 13 H 5.160905 4.179517 4.679629 2.722558 2.489188 14 C 4.788835 4.894781 5.074844 3.767987 4.002233 15 H 5.867913 5.865509 6.098949 4.630489 4.705273 16 C 4.330471 4.689754 5.027912 3.841080 3.949534 17 H 5.029902 4.981849 5.518153 4.023515 3.828822 18 C 4.828286 5.787339 6.013051 5.182060 5.364712 19 H 5.858931 6.674241 6.989545 5.979680 6.012072 20 H 4.972160 6.185392 6.228182 5.596655 5.942634 21 C 4.120373 5.415033 5.645239 5.203424 5.432888 22 H 4.507856 6.163930 6.266163 6.094019 6.414701 23 O 2.998483 3.433990 3.779057 2.920131 3.202508 24 H 2.740377 2.776431 2.514965 2.166169 3.094993 25 H 2.450001 4.252473 4.116034 4.262170 4.888554 26 O 2.064960 1.404450 2.065211 2.349449 2.727119 27 C 3.777054 1.516023 2.146812 2.499326 2.731271 28 H 4.452801 2.159152 2.502704 2.732737 2.998371 29 H 3.843807 2.142563 2.459072 3.441195 3.756687 30 H 4.415440 2.152153 3.054139 2.771264 2.563911 31 C 2.140881 3.285986 3.211795 4.563755 5.112263 32 H 2.487815 3.095361 2.874113 4.544651 5.151320 33 H 2.467899 4.190346 3.927241 5.394876 6.025805 34 H 3.050730 3.772916 3.964378 5.014252 5.358668 35 O 4.093276 2.458119 2.559099 1.462351 2.131518 36 Cl 5.124986 5.973616 6.470434 5.811564 5.734779 37 H 5.239435 4.559948 4.664046 3.185879 3.474573 38 Br 4.811845 5.565637 5.348265 4.727481 5.322005 39 H 4.990159 3.216490 3.476504 2.015234 2.232329 40 O 7.573763 7.658429 8.069039 6.489951 6.289046 41 C 7.814850 7.689593 8.268707 6.572853 6.167247 42 H 7.550691 7.099000 7.752163 5.907411 5.386654 43 H 7.400902 7.467327 8.064434 6.522059 6.141151 44 H 8.898291 8.727976 9.335010 7.591010 7.123352 45 H 8.021224 8.344003 8.699228 7.248373 7.112035 11 12 13 14 15 11 C 0.000000 12 C 1.489827 0.000000 13 H 2.135152 1.090658 0.000000 14 C 2.495219 1.528201 2.144233 0.000000 15 H 3.431893 2.158071 2.449551 1.084754 0.000000 16 C 2.897762 2.472578 2.728360 1.518543 2.147036 17 H 3.349575 2.730687 2.533833 2.095402 2.353631 18 C 4.216119 3.892896 4.229333 2.626602 3.004717 19 H 5.059514 4.514869 4.670144 3.198733 3.233251 20 H 4.445716 4.121741 4.677686 2.727095 3.088686 21 C 4.526871 4.668535 4.987290 3.719851 4.335995 22 H 5.375092 5.575006 5.989295 4.535158 5.122679 23 O 2.276960 2.655650 2.989987 2.382990 3.313680 24 H 1.082046 2.215983 3.095289 2.803176 3.820145 25 H 3.481192 4.106828 4.782000 3.502489 4.450292 26 O 3.104838 4.353286 4.503841 4.921115 5.901575 27 C 3.848462 5.104150 5.109560 6.207942 7.103843 28 H 4.027649 5.205502 5.226450 6.470908 7.316610 29 H 4.682102 6.027386 6.105921 7.027359 7.976107 30 H 4.204993 5.269866 5.052873 6.369788 7.182277 31 C 5.036994 6.359133 6.713583 6.619874 7.661861 32 H 5.186481 6.609595 6.972918 7.075509 8.135208 33 H 5.654313 6.940930 7.403909 7.024084 8.069723 34 H 5.628305 6.868835 7.075085 7.119701 8.112912 35 O 1.813501 2.706969 3.009605 4.092150 4.854247 36 Cl 5.486002 5.572389 5.550902 4.815853 5.270930 37 H 2.106197 1.089950 1.768820 2.144918 2.491304 38 Br 3.283298 2.863792 3.834422 1.965860 2.479865 39 H 2.333385 2.723515 2.769245 4.233635 4.816282 40 O 5.521376 4.308582 4.141021 3.233899 2.396311 41 C 5.872629 4.774188 4.325058 3.953377 3.312703 42 H 5.356107 4.243996 3.597580 3.763468 3.192581 43 H 5.892202 5.014929 4.625908 4.115804 3.718953 44 H 6.924615 5.775198 5.268481 4.985044 4.249288 45 H 6.214126 5.064521 5.008335 3.826597 3.036123 16 17 18 19 20 16 C 0.000000 17 H 1.093071 0.000000 18 C 1.525512 2.163254 0.000000 19 H 2.182166 2.362509 1.084720 0.000000 20 H 2.170544 3.020678 1.089016 1.762929 0.000000 21 C 2.385098 2.938156 1.520379 2.190492 2.131301 22 H 3.343937 3.968819 2.194535 2.724848 2.393158 23 O 1.430816 2.038380 2.367729 3.246565 2.936458 24 H 3.239644 3.957288 4.283698 5.248283 4.286270 25 H 2.799955 3.745762 2.674009 3.730840 2.632845 26 O 4.288957 4.551131 5.151740 6.001721 5.674037 27 C 6.020700 6.144536 7.178650 8.001960 7.649240 28 H 6.525759 6.658561 7.779991 8.608854 8.179721 29 H 6.738818 6.929735 7.762595 8.623483 8.205590 30 H 6.057245 5.989806 7.249378 7.965264 7.853942 31 C 5.852793 6.331611 6.207520 7.116758 6.542470 32 H 6.488090 6.961932 7.004863 7.949241 7.299524 33 H 6.245627 6.840221 6.371442 7.296422 6.577554 34 H 6.189793 6.515070 6.514180 7.320064 6.990250 35 O 4.651543 4.921186 6.021671 6.830810 6.243595 36 Cl 3.301942 3.249450 2.738080 2.795276 3.657557 37 H 3.418462 3.709078 4.726255 5.320180 4.774639 38 Br 2.925475 3.848564 3.289048 4.032172 2.691077 39 H 4.916793 5.022211 6.373109 7.076285 6.642462 40 O 3.255897 2.881993 3.382253 2.787392 3.722052 41 C 3.572881 2.809491 3.787790 3.074921 4.448331 42 H 3.496295 2.568571 4.123867 3.643907 4.853430 43 H 3.331316 2.576334 3.285748 2.479070 4.095926 44 H 4.661143 3.889484 4.770484 3.945583 5.384442 45 H 3.759617 3.532860 3.496844 2.737973 3.691162 21 22 23 24 25 21 C 0.000000 22 H 1.084194 0.000000 23 O 2.326220 3.278721 0.000000 24 H 4.496456 5.176023 2.526265 0.000000 25 H 2.107300 2.377472 2.062225 3.008180 0.000000 26 O 4.485355 5.195771 2.902819 3.279927 3.628071 27 C 6.765145 7.531843 4.812143 4.162755 5.728902 28 H 7.526181 8.312726 5.427787 4.339214 6.371953 29 H 7.169326 7.830986 5.428990 4.820718 6.049686 30 H 6.838916 7.678457 4.929033 4.732743 6.123522 31 C 5.105072 5.367986 4.451337 4.756088 4.018928 32 H 6.024370 6.339043 5.062970 4.885548 4.744398 33 H 5.184007 5.225976 4.915951 5.208273 4.012262 34 H 5.309400 5.597630 4.820140 5.514543 4.629561 35 O 6.264621 7.104738 3.973780 2.269320 5.078877 36 Cl 1.807030 2.348616 3.240534 5.725395 3.693678 37 H 5.608568 6.447851 3.670121 2.589146 4.868170 38 Br 4.247029 4.682568 3.408785 2.891088 3.354659 39 H 6.766867 7.670407 4.452776 2.997313 5.783503 40 O 4.770762 5.461969 4.662859 6.004220 5.800993 41 C 4.894584 5.678275 4.816991 6.513734 6.218850 42 H 5.143850 6.056302 4.588897 6.131730 6.258777 43 H 4.162752 4.910372 4.453116 6.478767 5.744525 44 H 5.851553 6.569463 5.901136 7.584747 7.273186 45 H 4.886275 5.414325 5.178494 6.585053 6.042698 26 27 28 29 30 26 O 0.000000 27 C 2.402191 0.000000 28 H 3.344910 1.090048 0.000000 29 H 2.695387 1.088423 1.768255 0.000000 30 H 2.634429 1.090421 1.773260 1.771015 0.000000 31 C 2.406230 3.928773 4.850749 3.497284 4.380689 32 H 2.646441 3.439082 4.254222 2.798633 4.051818 33 H 3.354656 4.935379 5.795177 4.472908 5.451598 34 H 2.685365 4.186147 5.207575 3.716339 4.389777 35 O 3.630180 3.110872 2.807212 4.036073 3.593336 36 Cl 4.837233 7.081905 7.953905 7.466542 6.890282 37 H 5.175309 5.596519 5.496052 6.535770 5.853798 38 Br 5.690631 6.992225 7.180643 7.662753 7.421929 39 H 4.328357 3.638635 3.215842 4.646280 3.912894 40 O 7.385209 8.824568 9.175951 9.682716 8.681775 41 C 7.289759 8.718541 9.147957 9.571851 8.407751 42 H 6.811489 8.011205 8.384034 8.916122 7.642203 43 H 6.879768 8.522056 9.070379 9.291927 8.196231 44 H 8.323048 9.703641 10.118799 10.569464 9.336551 45 H 7.992304 9.571466 9.960693 10.386130 9.461391 31 32 33 34 35 31 C 0.000000 32 H 1.089948 0.000000 33 H 1.090179 1.767962 0.000000 34 H 1.090956 1.770866 1.772196 0.000000 35 O 5.581305 5.376464 6.329343 6.178021 0.000000 36 Cl 5.535729 6.510259 5.761486 5.377151 7.080157 37 H 7.124793 7.267062 7.679794 7.717392 2.748381 38 Br 6.870220 7.277009 7.023177 7.589244 4.727693 39 H 6.426891 6.236801 7.217119 6.945101 0.965307 40 O 9.073426 9.722619 9.452479 9.311613 6.977259 41 C 9.053593 9.733500 9.520696 9.129290 7.257279 42 H 8.767601 9.360678 9.342524 8.830916 6.564306 43 H 8.469340 9.229473 8.892690 8.471174 7.388508 44 H 10.088874 10.781152 10.556956 10.118870 8.245465 45 H 9.511452 10.219584 9.799179 9.754793 7.751719 36 37 38 39 40 36 Cl 0.000000 37 H 6.616519 0.000000 38 Br 5.811444 2.936217 0.000000 39 H 7.476110 2.596988 5.077135 0.000000 40 O 5.121194 4.760150 4.485629 6.852873 0.000000 41 C 4.734132 5.395223 5.519270 7.089685 1.416857 42 H 4.950764 4.863988 5.550332 6.307201 2.028054 43 H 3.767024 5.792621 5.636236 7.340306 2.086664 44 H 5.543298 6.321242 6.484477 8.012930 2.084895 45 H 5.271391 5.497252 4.764708 7.685765 0.955064 41 42 43 44 45 41 C 0.000000 42 H 1.090147 0.000000 43 H 1.094902 1.774238 0.000000 44 H 1.092461 1.772145 1.779404 0.000000 45 H 1.949284 2.825428 2.368854 2.325432 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323789 1.394517 -0.931117 2 6 0 1.673114 2.058577 -0.788110 3 1 0 1.716131 2.652592 0.124631 4 1 0 1.780143 2.744209 -1.630466 5 6 0 2.841591 1.081135 -0.787120 6 1 0 2.626967 0.262195 -1.481785 7 6 0 3.243673 -0.821010 0.657713 8 1 0 3.437629 -1.268786 -0.322269 9 6 0 1.997865 -1.472529 1.233920 10 1 0 1.804166 -1.204283 2.268564 11 6 0 0.827709 -1.696155 0.401410 12 6 0 -0.532614 -2.010068 0.921569 13 1 0 -0.599777 -1.785380 1.986716 14 6 0 -1.611746 -1.219167 0.183093 15 1 0 -2.588840 -1.439558 0.599512 16 6 0 -1.307455 0.261557 0.327443 17 1 0 -1.505737 0.500642 1.375454 18 6 0 -2.011288 1.260358 -0.585902 19 1 0 -2.887639 1.698356 -0.120300 20 1 0 -2.316866 0.790829 -1.519776 21 6 0 -0.920408 2.273888 -0.892971 22 1 0 -1.073872 2.813609 -1.820670 23 8 0 0.096272 0.441218 0.116475 24 1 0 0.999997 -1.785339 -0.663103 25 1 0 0.288399 0.866441 -1.892267 26 8 0 2.966755 0.550348 0.534541 27 6 0 4.438179 -1.045210 1.563923 28 1 0 4.609904 -2.109873 1.722695 29 1 0 5.328277 -0.615589 1.108054 30 1 0 4.273874 -0.567301 2.530165 31 6 0 4.147962 1.740538 -1.191188 32 1 0 4.968463 1.025676 -1.130054 33 1 0 4.089443 2.109822 -2.215246 34 1 0 4.367699 2.579388 -0.529197 35 8 0 2.015256 -2.919081 1.020254 36 17 0 -0.841890 3.529614 0.404081 37 1 0 -0.718327 -3.074955 0.781865 38 35 0 -1.704181 -1.824360 -1.685009 39 1 0 1.656013 -3.379433 1.788914 40 8 0 -4.330676 -0.057688 1.493239 41 6 0 -4.023767 0.787717 2.588037 42 1 0 -3.292774 0.265275 3.205389 43 1 0 -3.587349 1.735986 2.257678 44 1 0 -4.906406 0.997812 3.196542 45 1 0 -5.011543 0.353554 0.964612 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2740938 0.1912934 0.1497677 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2472.1477010738 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2472.1040277763 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.42D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003195 -0.000398 0.002592 Ang= -0.47 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25579200. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2863 446. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2342 1668. Error on total polarization charges = 0.01650 SCF Done: E(RwB97XD) = -3883.72251064 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000002229 -0.000002379 -0.000001224 2 6 -0.000001660 0.000007874 -0.000000617 3 1 0.000007449 -0.000005833 0.000009895 4 1 -0.000002205 -0.000001535 -0.000008382 5 6 -0.000050939 -0.000018871 0.000007337 6 1 -0.000018363 0.000057947 -0.000052137 7 6 -0.000057006 -0.000030355 0.000016945 8 1 0.000022972 0.000046891 -0.000107075 9 6 -0.000028798 -0.000011587 -0.000016765 10 1 -0.000001951 -0.000006711 0.000033163 11 6 0.000013504 -0.000031836 -0.000018244 12 6 -0.000006926 -0.000048816 -0.000033642 13 1 -0.000014104 -0.000006664 0.000102802 14 6 0.000021913 0.000057232 0.000011502 15 1 -0.000027839 0.000041555 0.000043000 16 6 0.000032912 -0.000012060 -0.000017058 17 1 -0.000097017 0.000012754 0.000122425 18 6 0.000026249 -0.000030509 -0.000008439 19 1 -0.000074271 -0.000017808 0.000010769 20 1 -0.000015316 0.000009861 -0.000025384 21 6 -0.000020988 0.000020612 0.000012319 22 1 -0.000012402 -0.000012683 -0.000016210 23 8 0.000022727 -0.000008305 0.000010796 24 1 0.000007246 -0.000004550 -0.000031475 25 1 -0.000020358 0.000029782 -0.000022670 26 8 -0.000019777 -0.000032468 0.000053580 27 6 0.000083146 0.000027570 -0.000013078 28 1 0.000030528 0.000029717 0.000009837 29 1 0.000062938 -0.000017245 -0.000002005 30 1 -0.000018800 -0.000075754 0.000131961 31 6 0.000033989 0.000036885 -0.000026299 32 1 -0.000008297 0.000002379 -0.000009686 33 1 0.000003893 -0.000017173 -0.000073517 34 1 0.000023079 -0.000072313 0.000043750 35 8 0.000025743 0.000020859 -0.000032002 36 17 -0.000015488 -0.000014230 0.000010839 37 1 -0.000040307 0.000124948 -0.000030840 38 35 0.000024052 0.000047079 -0.000060012 39 1 0.000011142 0.000024290 0.000048797 40 8 -0.001336506 -0.001403345 -0.001042003 41 6 -0.000318397 0.000094502 -0.000369406 42 1 0.000680649 0.000365779 0.000745183 43 1 0.000214834 -0.000259808 -0.000243307 44 1 -0.000340603 0.000087537 -0.000017669 45 1 0.001201579 0.000996784 0.000854248 ------------------------------------------------------------------- Cartesian Forces: Max 0.001403345 RMS 0.000270641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 13 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 2 3 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03261 0.00006 0.00010 0.00036 0.00071 Eigenvalues --- 0.00089 0.00119 0.00138 0.00153 0.00191 Eigenvalues --- 0.00204 0.00229 0.00241 0.00251 0.00383 Eigenvalues --- 0.00508 0.00613 0.00793 0.00898 0.01078 Eigenvalues --- 0.01125 0.01194 0.01407 0.01623 0.01828 Eigenvalues --- 0.02029 0.02309 0.02349 0.02511 0.02843 Eigenvalues --- 0.03199 0.03290 0.03571 0.04016 0.04159 Eigenvalues --- 0.04386 0.04545 0.04907 0.04948 0.04996 Eigenvalues --- 0.05191 0.05258 0.05397 0.05595 0.05870 Eigenvalues --- 0.05993 0.06149 0.06268 0.06426 0.06489 Eigenvalues --- 0.06757 0.07217 0.07471 0.07805 0.08814 Eigenvalues --- 0.08989 0.09494 0.09547 0.09758 0.10353 Eigenvalues --- 0.10515 0.10760 0.10856 0.11348 0.11554 Eigenvalues --- 0.12580 0.12965 0.13608 0.13641 0.13873 Eigenvalues --- 0.13997 0.14738 0.15737 0.16811 0.17420 Eigenvalues --- 0.17586 0.18390 0.18855 0.19286 0.19407 Eigenvalues --- 0.21103 0.22464 0.24359 0.25684 0.25886 Eigenvalues --- 0.27264 0.30591 0.31902 0.34785 0.36276 Eigenvalues --- 0.36901 0.40009 0.43897 0.45196 0.48186 Eigenvalues --- 0.51291 0.52768 0.56140 0.58340 0.60025 Eigenvalues --- 0.64025 0.67024 0.67821 0.69319 0.72374 Eigenvalues --- 0.74633 0.75194 0.76043 0.76637 0.78400 Eigenvalues --- 0.80191 0.81387 0.82582 0.83363 0.84336 Eigenvalues --- 0.84838 0.85936 0.86301 0.86914 0.87232 Eigenvalues --- 0.88000 0.89484 0.91522 0.93516 0.93843 Eigenvalues --- 0.94886 1.09600 1.10409 1.15412 Eigenvectors required to have negative eigenvalues: Y11 X35 Z35 X11 Y9 1 0.62736 -0.43415 -0.21482 0.21215 -0.19187 X37 Y23 Y24 Y12 X39 1 -0.18422 -0.18300 0.17986 0.14059 -0.13427 RFO step: Lambda0=9.564665521D-09 Lambda=-4.52326510D-05. Linear search not attempted -- option 19 set. TrRot= 0.000814 0.000885 0.001839 -0.278481 -0.000200 0.278460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.64091 0.00000 0.00000 -0.00311 -0.00258 -0.64349 Y1 2.66280 0.00000 0.00000 0.00401 0.00501 2.66781 Z1 1.73417 0.00000 0.00000 0.01368 0.01525 1.74942 X2 -3.19813 0.00000 0.00000 -0.00431 -0.00369 -3.20183 Y2 3.89723 0.00001 0.00000 0.00070 0.00174 3.89897 Z2 1.44033 0.00000 0.00000 0.00993 0.01094 1.45127 X3 -3.28238 0.00001 0.00000 -0.00178 -0.00080 -3.28319 Y3 4.99504 -0.00001 0.00000 0.00396 0.00490 4.99993 Z3 -0.30020 0.00001 0.00000 0.01191 0.01285 -0.28735 X4 -3.41271 0.00000 0.00000 -0.01053 -0.01019 -3.42290 Y4 5.21362 0.00000 0.00000 -0.00282 -0.00170 5.21193 Z4 3.01341 -0.00001 0.00000 0.01201 0.01290 3.02631 X5 -5.39425 -0.00005 0.00000 -0.00106 -0.00048 -5.39473 Y5 2.03599 -0.00002 0.00000 -0.00343 -0.00235 2.03364 Z5 1.45896 0.00001 0.00000 0.00012 0.00081 1.45977 X6 -4.98196 -0.00002 0.00000 -0.00091 -0.00062 -4.98258 Y6 0.50955 0.00006 0.00000 -0.00664 -0.00550 0.50405 Z6 2.79413 -0.00005 0.00000 -0.00379 -0.00294 2.79120 X7 -6.12407 -0.00006 0.00000 0.00833 0.00935 -6.11472 Y7 -1.60113 -0.00003 0.00000 0.00393 0.00487 -1.59625 Z7 -1.22274 0.00002 0.00000 -0.01193 -0.01118 -1.23392 X8 -6.48973 0.00002 0.00000 0.00112 0.00177 -6.48796 Y8 -2.42375 0.00005 0.00000 -0.00076 0.00030 -2.42345 Z8 0.63991 -0.00011 0.00000 -0.01557 -0.01485 0.62507 X9 -3.75924 -0.00003 0.00000 0.01286 0.01406 -3.74518 Y9 -2.83208 -0.00001 0.00000 0.00725 0.00809 -2.82399 Z9 -2.28867 -0.00002 0.00000 -0.00562 -0.00434 -2.29301 X10 -3.39162 0.00000 0.00000 0.02066 0.02224 -3.36938 Y10 -2.35012 -0.00001 0.00000 0.01320 0.01393 -2.33620 Z10 -4.24987 0.00003 0.00000 -0.00270 -0.00138 -4.25125 X11 -1.54920 0.00001 0.00000 0.00708 0.00796 -1.54124 Y11 -3.21833 -0.00003 0.00000 0.00472 0.00560 -3.21273 Z11 -0.70441 -0.00002 0.00000 0.00191 0.00363 -0.70078 X12 1.02765 -0.00001 0.00000 0.00990 0.01095 1.03861 Y12 -3.80850 -0.00005 0.00000 0.00661 0.00738 -3.80112 Z12 -1.67283 -0.00003 0.00000 0.00866 0.01091 -1.66192 X13 1.15683 -0.00001 0.00000 0.01473 0.01618 1.17301 Y13 -3.41120 -0.00001 0.00000 0.00686 0.00752 -3.40368 Z13 -3.69109 0.00010 0.00000 0.00926 0.01152 -3.67958 X14 3.05375 0.00002 0.00000 0.00492 0.00574 3.05949 Y14 -2.28139 0.00006 0.00000 0.00879 0.00959 -2.27180 Z14 -0.29344 0.00001 0.00000 0.01342 0.01598 -0.27746 X15 4.90479 -0.00003 0.00000 0.00716 0.00812 4.91291 Y15 -2.69681 0.00004 0.00000 0.01326 0.01399 -2.68283 Z15 -1.07004 0.00004 0.00000 0.01632 0.01925 -1.05079 X16 2.46135 0.00003 0.00000 -0.00068 0.00026 2.46161 Y16 0.50891 -0.00001 0.00000 0.00703 0.00783 0.51674 Z16 -0.60664 -0.00002 0.00000 0.01428 0.01656 -0.59008 X17 2.83805 -0.00010 0.00000 -0.00447 -0.00314 2.83491 Y17 0.93547 0.00001 0.00000 0.00860 0.00929 0.94476 Z17 -2.59231 0.00012 0.00000 0.01430 0.01663 -2.57568 X18 3.77490 0.00003 0.00000 -0.00215 -0.00150 3.77340 Y18 2.42885 -0.00003 0.00000 0.00845 0.00931 2.43816 Z18 1.09599 -0.00001 0.00000 0.01299 0.01542 1.11140 X19 5.42776 -0.00007 0.00000 -0.00348 -0.00264 5.42512 Y19 3.25492 -0.00002 0.00000 0.00960 0.01038 3.26530 Z19 0.20862 0.00001 0.00000 0.01126 0.01396 0.22259 X20 4.35368 -0.00002 0.00000 -0.00055 -0.00026 4.35342 Y20 1.57003 0.00001 0.00000 0.00979 0.01074 1.58077 Z20 2.87435 -0.00003 0.00000 0.01306 0.01565 2.89000 X21 1.69967 -0.00002 0.00000 -0.00443 -0.00385 1.69583 Y21 4.33863 0.00002 0.00000 0.00642 0.00736 4.34599 Z21 1.64452 0.00001 0.00000 0.01284 0.01477 1.65929 X22 1.97873 -0.00001 0.00000 -0.00549 -0.00521 1.97352 Y22 5.38477 -0.00001 0.00000 0.00687 0.00790 5.39266 Z22 3.38390 -0.00002 0.00000 0.01270 0.01463 3.39852 X23 -0.19443 0.00002 0.00000 -0.00045 0.00043 -0.19400 Y23 0.83672 -0.00001 0.00000 0.00206 0.00294 0.83966 Z23 -0.21911 0.00001 0.00000 0.01611 0.01787 -0.20124 X24 -1.87868 0.00001 0.00000 -0.00012 0.00037 -1.87830 Y24 -3.36090 0.00000 0.00000 -0.00134 -0.00035 -3.36125 Z24 1.30859 -0.00003 0.00000 0.00023 0.00189 1.31048 X25 -0.57211 -0.00002 0.00000 -0.00364 -0.00347 -0.57558 Y25 1.69077 0.00003 0.00000 0.00603 0.00713 1.69790 Z25 3.56439 -0.00002 0.00000 0.01464 0.01627 3.58067 X26 -5.61809 -0.00002 0.00000 0.00565 0.00669 -5.61140 Y26 0.99670 -0.00003 0.00000 0.00375 0.00470 1.00140 Z26 -1.02493 0.00005 0.00000 -0.00342 -0.00272 -1.02765 X27 -8.37431 0.00008 0.00000 0.01587 0.01721 -8.35710 Y27 -2.06329 0.00003 0.00000 0.00688 0.00778 -2.05551 Z27 -2.93454 -0.00001 0.00000 -0.02225 -0.02191 -2.95646 X28 -8.68508 0.00003 0.00000 0.01813 0.01948 -8.66560 Y28 -4.08126 0.00003 0.00000 0.00743 0.00832 -4.07294 Z28 -3.20723 0.00001 0.00000 -0.02830 -0.02790 -3.23514 X29 -10.06370 0.00006 0.00000 0.01209 0.01328 -10.05041 Y29 -1.25042 -0.00002 0.00000 0.00416 0.00514 -1.24527 Z29 -2.08853 0.00000 0.00000 -0.02735 -0.02738 -2.11591 X30 -8.06512 -0.00002 0.00000 0.02310 0.02481 -8.04031 Y30 -1.18373 -0.00008 0.00000 0.01112 0.01191 -1.17181 Z30 -4.77216 0.00013 0.00000 -0.01882 -0.01847 -4.79063 X31 -7.87282 0.00003 0.00000 -0.00470 -0.00424 -7.87706 Y31 3.27657 0.00004 0.00000 -0.01042 -0.00925 3.26732 Z31 2.19914 -0.00003 0.00000 -0.00114 -0.00100 2.19814 X32 -9.41430 -0.00001 0.00000 -0.00197 -0.00152 -9.41582 Y32 1.91416 0.00000 0.00000 -0.01305 -0.01185 1.90231 Z32 2.09878 -0.00001 0.00000 -0.00846 -0.00854 2.09024 X33 -7.77155 0.00000 0.00000 -0.00997 -0.00986 -7.78142 Y33 4.00204 -0.00002 0.00000 -0.01604 -0.01477 3.98727 Z33 4.12466 -0.00007 0.00000 0.00112 0.00124 4.12590 X34 -8.29518 0.00002 0.00000 -0.00488 -0.00414 -8.29932 Y34 4.84143 -0.00007 0.00000 -0.00751 -0.00640 4.83504 Z34 0.92516 0.00004 0.00000 0.00275 0.00272 0.92788 X35 -3.77545 0.00003 0.00000 0.01069 0.01175 -3.76371 Y35 -5.55993 0.00002 0.00000 0.00626 0.00712 -5.55281 Z35 -1.84685 -0.00003 0.00000 -0.01391 -0.01249 -1.85934 X36 1.54208 -0.00002 0.00000 -0.00677 -0.00566 1.53642 Y36 6.67618 -0.00001 0.00000 0.00564 0.00645 6.68263 Z36 -0.83979 0.00001 0.00000 0.01254 0.01430 -0.82549 X37 1.39093 -0.00004 0.00000 0.01039 0.01134 1.40227 Y37 -5.81464 0.00012 0.00000 0.00711 0.00789 -5.80675 Z37 -1.37992 -0.00003 0.00000 0.00960 0.01202 -1.36789 X38 3.22703 0.00002 0.00000 0.00033 0.00044 3.22747 Y38 -3.37453 0.00005 0.00000 0.00781 0.00880 -3.36573 Z38 3.25279 -0.00006 0.00000 0.01277 0.01541 3.26821 X39 -3.08737 0.00001 0.00000 0.01753 0.01884 -3.06853 Y39 -6.44562 0.00002 0.00000 0.01058 0.01135 -6.43427 Z39 -3.28549 0.00005 0.00000 -0.01321 -0.01161 -3.29710 X40 8.18365 -0.00134 0.00000 0.01856 0.01992 8.20356 Y40 -0.08796 -0.00140 0.00000 -0.03263 -0.03207 -0.12003 Z40 -2.78735 -0.00104 0.00000 -0.03401 -0.03059 -2.81794 X41 7.59852 -0.00032 0.00000 -0.03929 -0.03750 7.56101 Y41 1.47682 0.00009 0.00000 -0.03666 -0.03621 1.44061 Z41 -4.87970 -0.00037 0.00000 -0.02139 -0.01817 -4.89788 X42 6.22645 0.00068 0.00000 -0.08120 -0.07922 6.14722 Y42 0.46443 0.00037 0.00000 -0.03433 -0.03391 0.43052 Z42 -6.03574 0.00075 0.00000 0.03523 0.03822 -5.99751 X43 6.76070 0.00021 0.00000 -0.00623 -0.00452 6.75618 Y43 3.27193 -0.00026 0.00000 -0.02851 -0.02801 3.24392 Z43 -4.28248 -0.00024 0.00000 -0.00648 -0.00352 -4.28600 X44 9.26672 -0.00034 0.00000 -0.07848 -0.07646 9.19026 Y44 1.86858 0.00009 0.00000 -0.05152 -0.05117 1.81741 Z44 -6.03105 -0.00002 0.00000 -0.08049 -0.07698 -6.10803 X45 9.46277 0.00120 0.00000 0.01920 0.02039 9.48316 Y45 0.71137 0.00100 0.00000 -0.00229 -0.00171 0.70966 Z45 -1.79626 0.00085 0.00000 -0.04925 -0.04563 -1.84189 Item Value Threshold Converged? Maximum Force 0.001403 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.079225 0.001800 NO RMS Displacement 0.018449 0.001200 NO Predicted change in Energy=-2.364004D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340519 1.411745 0.925753 2 6 0 -1.694335 2.063244 0.767977 3 1 0 -1.737387 2.645851 -0.152061 4 1 0 -1.811319 2.758033 1.601455 5 6 0 -2.854771 1.076158 0.772475 6 1 0 -2.636667 0.266732 1.477037 7 6 0 -3.235772 -0.844701 -0.652961 8 1 0 -3.433280 -1.282435 0.330771 9 6 0 -1.981864 -1.494392 -1.213411 10 1 0 -1.782999 -1.236263 -2.249664 11 6 0 -0.815587 -1.700105 -0.370838 12 6 0 0.549607 -2.011464 -0.879451 13 1 0 0.620731 -1.801151 -1.947148 14 6 0 1.619014 -1.202185 -0.146827 15 1 0 2.599799 -1.419690 -0.556052 16 6 0 1.302629 0.273445 -0.312256 17 1 0 1.500169 0.499943 -1.362990 18 6 0 1.996795 1.290220 0.588130 19 1 0 2.870852 1.727924 0.117787 20 1 0 2.303733 0.836508 1.529322 21 6 0 0.897394 2.299797 0.878060 22 1 0 1.044342 2.853674 1.798421 23 8 0 -0.102661 0.444330 -0.106490 24 1 0 -0.993955 -1.778695 0.693479 25 1 0 -0.304585 0.898488 1.894807 26 8 0 -2.969427 0.529917 -0.543809 27 6 0 -4.422388 -1.087728 -1.564489 28 1 0 -4.585639 -2.155307 -1.711961 29 1 0 -5.318449 -0.658971 -1.119691 30 1 0 -4.254749 -0.620097 -2.535091 31 6 0 -4.168360 1.728993 1.163207 32 1 0 -4.982635 1.006659 1.106106 33 1 0 -4.117748 2.109974 2.183332 34 1 0 -4.391811 2.558592 0.491014 35 8 0 -1.991669 -2.938420 -0.983920 36 17 0 0.813038 3.536295 -0.436831 37 1 0 0.742048 -3.072801 -0.723859 38 35 0 1.707905 -1.781067 1.729461 39 1 0 -1.623796 -3.404867 -1.744748 40 8 0 4.341139 -0.063517 -1.491188 41 6 0 4.001115 0.762339 -2.591846 42 1 0 3.252969 0.227820 -3.173748 43 1 0 3.575219 1.716609 -2.268052 44 1 0 4.863277 0.961734 -3.232229 45 1 0 5.018270 0.375535 -0.974684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510682 0.000000 3 H 2.153124 1.089842 0.000000 4 H 2.105306 1.091376 1.758655 0.000000 5 C 2.541175 1.523473 2.137113 2.145857 0.000000 6 H 2.624360 2.149003 3.020410 2.627406 1.095056 7 C 3.995794 3.584862 3.831450 4.482315 2.422133 8 H 4.144608 3.795872 4.305881 4.535502 2.468347 9 C 3.964299 4.082321 4.281103 5.102516 3.363546 10 H 4.379037 4.472221 4.412802 5.548541 3.953392 11 C 3.404475 4.028882 4.448023 4.975581 3.629472 12 C 3.971076 4.934829 5.239277 5.871708 4.883856 13 H 4.415911 5.259752 5.344052 6.268461 5.268242 14 C 3.438434 4.741115 5.106157 5.523314 5.103990 15 H 4.342608 5.685374 5.958441 6.447183 6.143824 16 C 2.351241 3.654050 3.859491 4.419518 4.370923 17 H 3.075363 4.146056 4.068542 4.985263 4.884438 18 C 2.364698 3.775494 4.041007 4.205120 4.859784 19 H 3.326512 4.623431 4.706514 5.018477 5.799670 20 H 2.772592 4.250773 4.736183 4.542148 5.219235 21 C 1.524250 2.604829 2.850083 2.840846 3.948060 22 H 2.181409 3.030997 3.403761 2.864042 4.406269 23 O 1.434571 2.432900 2.742463 3.345117 2.957346 24 H 3.264940 3.905967 4.565549 4.698340 3.408674 25 H 1.097174 2.134902 3.048913 2.411267 2.791888 26 O 3.138214 2.386993 2.479629 3.302706 1.429731 27 C 5.395398 4.776117 4.810799 5.624123 3.549821 28 H 6.140231 5.683829 5.796287 6.543431 4.428397 29 H 5.766411 4.909985 4.968114 5.601831 3.558184 30 H 5.605981 4.966518 4.762600 5.873085 3.972054 31 C 3.848298 2.527594 2.912077 2.608952 1.518019 32 H 4.663245 3.470392 3.847280 3.656491 2.154982 33 H 4.041842 2.806838 3.377476 2.465396 2.157407 34 H 4.232874 2.756530 2.732604 2.816345 2.153909 35 O 5.029620 5.307937 5.651613 6.258295 4.466173 36 Cl 2.775075 3.147755 2.716368 3.412850 4.579030 37 H 4.899421 5.877117 6.259196 6.776828 5.691220 38 Br 3.877634 5.222875 5.916737 5.744976 5.467867 39 H 5.654921 6.018223 6.257855 7.015239 5.285007 40 O 5.471374 6.786301 6.788403 7.441661 7.629164 41 C 5.625391 6.739356 6.513876 7.439822 7.643318 42 H 5.578597 6.586486 6.315150 7.406183 7.320986 43 H 5.062246 6.091455 5.793504 6.713601 7.141411 44 H 6.676138 7.759977 7.476125 8.434537 8.695919 45 H 5.779447 7.137527 7.174256 7.678285 8.094949 6 7 8 9 10 6 H 0.000000 7 C 2.476106 0.000000 8 H 2.085290 1.094691 0.000000 9 C 3.281591 1.519371 2.129796 0.000000 10 H 4.108046 2.193931 3.063364 1.086277 0.000000 11 C 3.255675 2.582363 2.742083 1.453426 2.163566 12 C 4.571165 3.967584 4.226051 2.605232 2.814155 13 H 5.158665 4.178796 4.678994 2.721391 2.487676 14 C 4.785966 4.894171 5.075452 3.766870 3.999597 15 H 5.864985 5.864631 6.099454 4.629183 4.702222 16 C 4.326624 4.686514 5.026239 3.837346 3.943839 17 H 5.023301 4.974067 5.512224 4.015507 3.818349 18 C 4.827697 5.786013 6.014192 5.179705 5.359387 19 H 5.857936 6.671080 6.989256 5.975304 6.004128 20 H 4.973423 6.186674 6.232156 5.596608 5.939570 21 C 4.120888 5.414328 5.646826 5.201946 5.428709 22 H 4.510586 6.164951 6.269808 6.093827 6.411585 23 O 2.993373 3.431707 3.777027 2.918102 3.200175 24 H 2.737925 2.776866 2.515579 2.166338 3.094982 25 H 2.451990 4.256957 4.122058 4.266165 4.890757 26 O 2.064901 1.404432 2.065108 2.349782 2.727076 27 C 3.778127 1.515917 2.146685 2.498958 2.730916 28 H 4.453591 2.159007 2.502517 2.732216 2.998093 29 H 3.846021 2.142400 2.458945 3.440860 3.756263 30 H 4.416088 2.152017 3.053959 2.770783 2.563334 31 C 2.140743 3.285131 3.209671 4.562816 5.111788 32 H 2.487700 3.094088 2.870819 4.543132 5.150686 33 H 2.467792 4.189575 3.925419 5.393637 6.024932 34 H 3.050475 3.771937 3.962063 5.013939 5.358930 35 O 4.092106 2.457842 2.559090 1.462183 2.131430 36 Cl 5.123807 5.969313 6.468430 5.807096 5.727397 37 H 5.235660 4.559880 4.663799 3.186022 3.475172 38 Br 4.809626 5.567105 5.351332 4.728327 5.321340 39 H 4.988632 3.216351 3.476597 2.015055 2.232293 40 O 7.590072 7.663057 8.077554 6.488831 6.281376 41 C 7.801384 7.662531 8.245788 6.541327 6.129231 42 H 7.504607 7.043325 7.698600 5.849137 5.325264 43 H 7.396983 7.453752 8.054017 6.504149 6.118029 44 H 8.883095 8.689673 9.303983 7.547458 7.068918 45 H 8.038708 8.349951 8.711014 7.249516 7.104978 11 12 13 14 15 11 C 0.000000 12 C 1.489760 0.000000 13 H 2.134941 1.090535 0.000000 14 C 2.495073 1.528169 2.143941 0.000000 15 H 3.431880 2.158257 2.448953 1.084764 0.000000 16 C 2.895716 2.471753 2.727967 1.518206 2.146810 17 H 3.344742 2.728469 2.531736 2.095332 2.354853 18 C 4.215585 3.892205 4.228210 2.625826 3.002728 19 H 5.057665 4.512836 4.667052 3.197289 3.230326 20 H 4.446929 4.121904 4.677134 2.726643 3.086562 21 C 4.526949 4.668701 4.987597 3.719544 4.334679 22 H 5.376051 5.575421 5.989669 4.534780 5.120999 23 O 2.275246 2.655908 2.992241 2.382604 3.313604 24 H 1.082018 2.216049 3.095259 2.804654 3.821685 25 H 3.485249 4.110228 4.785905 3.504473 4.451529 26 O 3.105147 4.353719 4.504717 4.920525 5.900627 27 C 3.848222 5.103263 5.107685 6.206561 7.101989 28 H 4.027295 5.204278 5.223699 6.469606 7.314901 29 H 4.681934 6.026693 6.104353 7.026375 7.974650 30 H 4.204550 5.268670 5.050829 6.367396 7.179191 31 C 5.035185 6.357883 6.713540 6.618285 7.660159 32 H 5.183842 6.607360 6.971648 7.073232 8.132850 33 H 5.651969 6.939098 7.403442 7.022142 8.067725 34 H 5.627491 6.868856 7.076551 7.119010 8.112070 35 O 1.814514 2.707072 3.007627 4.092953 4.855017 36 Cl 5.484219 5.571619 5.550349 4.815277 5.269585 37 H 2.105979 1.089807 1.768686 2.145050 2.492423 38 Br 3.284178 2.863766 3.834032 1.965569 2.479845 39 H 2.333891 2.722865 2.766003 4.233318 4.815879 40 O 5.524982 4.306325 4.131429 3.242504 2.397071 41 C 5.847831 4.747546 4.291167 3.938512 3.296877 42 H 5.303428 4.193609 3.542591 3.725180 3.161211 43 H 5.878140 4.998106 4.605064 4.104349 3.703884 44 H 6.893652 5.743102 5.223424 4.972674 4.237503 45 H 6.221479 5.067127 5.002199 3.837901 3.040902 16 17 18 19 20 16 C 0.000000 17 H 1.092870 0.000000 18 C 1.525252 2.162878 0.000000 19 H 2.181690 2.362078 1.084796 0.000000 20 H 2.170405 3.020672 1.088993 1.763143 0.000000 21 C 2.384779 2.936855 1.520523 2.190797 2.131466 22 H 3.343539 3.967662 2.194621 2.725432 2.393207 23 O 1.430518 2.037388 2.367645 3.246490 2.936055 24 H 3.239920 3.954985 4.286481 5.250193 4.290998 25 H 2.800883 3.745560 2.675297 3.732180 2.634530 26 O 4.286007 4.544143 5.150020 5.998482 5.674336 27 C 6.016369 6.134980 7.175954 7.996830 7.649513 28 H 6.521481 6.648999 7.777565 8.603879 8.180484 29 H 6.734985 6.920681 7.760721 8.619355 8.206789 30 H 6.051766 5.978912 7.244697 7.957711 7.852060 31 C 5.850413 6.326488 6.207446 7.116418 6.543589 32 H 6.484898 6.955569 7.004367 7.948223 7.300632 33 H 6.243500 6.835904 6.372151 7.297463 6.579123 34 H 6.188198 6.510821 6.514023 7.319534 6.990992 35 O 4.649689 4.915177 6.021676 6.828809 6.246354 36 Cl 3.301728 3.247977 2.738007 2.795068 3.657428 37 H 3.417753 3.707795 4.725638 5.318566 4.774765 38 Br 2.924701 3.848300 3.289209 4.032736 2.691982 39 H 4.913856 5.015221 6.371409 7.072231 6.643364 40 O 3.276578 2.899144 3.413519 2.821313 3.752938 41 C 3.566143 2.798870 3.795814 3.090626 4.457649 42 H 3.463241 2.534798 4.105896 3.637379 4.836363 43 H 3.327540 2.570067 3.291048 2.487667 4.100158 44 H 4.655984 3.875281 4.787458 3.972331 5.407338 45 H 3.775608 3.541651 3.522548 2.762943 3.721726 21 22 23 24 25 21 C 0.000000 22 H 1.084176 0.000000 23 O 2.326415 3.278603 0.000000 24 H 4.499485 5.180192 2.525112 0.000000 25 H 2.107651 2.377319 2.062092 3.014254 0.000000 26 O 4.484026 5.195789 2.901192 3.280710 3.630988 27 C 6.763242 7.531862 4.809678 4.162932 5.733069 28 H 7.524614 8.313204 5.425195 4.339144 6.376666 29 H 7.168125 7.831932 5.426628 4.821060 6.054065 30 H 6.835200 7.676378 4.926555 4.732736 6.126491 31 C 5.105780 5.370351 4.448865 4.754089 4.019171 32 H 6.024861 6.341546 5.059718 4.882420 4.745303 33 H 5.185693 5.229571 4.913102 5.205717 4.011378 34 H 5.309658 5.598941 4.819120 5.513481 4.629470 35 O 6.265187 7.106837 3.972559 2.270256 5.084799 36 Cl 1.806926 2.348579 3.241586 5.726425 3.693730 37 H 5.608484 6.447975 3.669454 2.587907 4.870728 38 Br 4.246795 4.682510 3.406062 2.893668 3.355216 39 H 6.765997 7.670877 4.451299 2.997681 5.788398 40 O 4.801872 5.495489 4.682164 6.014801 5.828651 41 C 4.902766 5.691277 4.808233 6.496225 6.219940 42 H 5.124350 6.041159 4.551395 6.084234 6.228662 43 H 4.172394 4.922850 4.451724 6.470329 5.749052 44 H 5.866269 6.593264 5.890543 7.564938 7.279924 45 H 4.910913 5.442737 5.194461 6.600781 6.069616 26 27 28 29 30 26 O 0.000000 27 C 2.402012 0.000000 28 H 3.344720 1.090012 0.000000 29 H 2.694996 1.088395 1.768281 0.000000 30 H 2.634348 1.090344 1.773105 1.770968 0.000000 31 C 2.406061 3.929220 4.850619 3.498099 4.382134 32 H 2.646226 3.439828 4.254074 2.800226 4.053945 33 H 3.354477 4.936017 5.795244 4.474226 5.453033 34 H 2.685061 4.185890 5.206872 3.715607 4.390917 35 O 3.630299 3.109746 2.805707 4.035070 3.591976 36 Cl 4.832886 7.075513 7.947705 7.460676 6.881915 37 H 5.175620 5.596300 5.495670 6.535510 5.853572 38 Br 5.690856 6.993663 7.182767 7.664621 7.422096 39 H 4.328453 3.637821 3.214807 4.645547 3.911713 40 O 7.395543 8.823479 9.171243 9.685051 8.676912 41 C 7.268901 8.685252 9.111487 9.541574 8.371000 42 H 6.762104 7.951822 8.322253 8.858598 7.582393 43 H 6.871218 8.504176 9.049894 9.276823 8.175568 44 H 8.292485 9.654285 10.065246 10.524117 9.280441 45 H 8.000799 9.571573 9.959106 10.389369 9.455952 31 32 33 34 35 31 C 0.000000 32 H 1.089986 0.000000 33 H 1.090120 1.767978 0.000000 34 H 1.090875 1.770849 1.772092 0.000000 35 O 5.579685 5.373801 6.327557 6.176832 0.000000 36 Cl 5.535413 6.509188 5.763011 5.376547 7.077261 37 H 7.122524 7.263798 7.676623 7.716542 2.749345 38 Br 6.868163 7.274842 7.020288 7.587683 4.731675 39 H 6.425537 6.234640 7.215475 6.944306 0.965279 40 O 9.092331 9.737760 9.475174 9.331077 6.973295 41 C 9.042963 9.718143 9.514956 9.119855 7.224576 42 H 8.725756 9.313909 9.304207 8.792362 6.505893 43 H 8.469753 9.226366 8.896701 8.473190 7.369432 44 H 10.073679 10.759421 10.550145 10.102927 8.200998 45 H 9.528725 10.234554 9.820802 9.770549 7.753813 36 37 38 39 40 36 Cl 0.000000 37 H 6.615707 0.000000 38 Br 5.811020 2.936023 0.000000 39 H 7.471851 2.598019 5.080068 0.000000 40 O 5.149545 4.753740 4.500720 6.841737 0.000000 41 C 4.743708 5.368351 5.513748 7.051440 1.417428 42 H 4.938622 4.816719 5.519448 6.246703 2.024845 43 H 3.780777 5.774932 5.630338 7.316633 2.087821 44 H 5.554012 6.289191 6.488273 7.960020 2.086861 45 H 5.288068 5.499091 4.787676 7.681242 0.958149 41 42 43 44 45 41 C 0.000000 42 H 1.088137 0.000000 43 H 1.094012 1.772180 0.000000 44 H 1.092324 1.770633 1.777236 0.000000 45 H 1.949214 2.823825 2.356623 2.337554 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.330675 1.397616 -0.932854 2 6 0 1.683359 2.054115 -0.786516 3 1 0 1.727926 2.646709 0.127049 4 1 0 1.795910 2.740167 -1.627805 5 6 0 2.846240 1.069904 -0.784164 6 1 0 2.627886 0.252395 -1.479253 7 6 0 3.236650 -0.834534 0.660628 8 1 0 3.432073 -1.282357 -0.318970 9 6 0 1.986189 -1.481239 1.232126 10 1 0 1.790029 -1.212447 2.266181 11 6 0 0.817715 -1.698897 0.395622 12 6 0 -0.545045 -2.008124 0.912004 13 1 0 -0.613245 -1.786492 1.977600 14 6 0 -1.618836 -1.209428 0.174195 15 1 0 -2.597746 -1.424930 0.588932 16 6 0 -1.305612 0.268675 0.322691 17 1 0 -1.500320 0.505997 1.371562 18 6 0 -2.005226 1.273970 -0.586327 19 1 0 -2.878850 1.714561 -0.117881 20 1 0 -2.314067 0.809385 -1.521573 21 6 0 -0.909296 2.283073 -0.890695 22 1 0 -1.060603 2.826634 -1.816483 23 8 0 0.098575 0.440798 0.110518 24 1 0 0.992838 -1.788514 -0.668363 25 1 0 0.292893 0.873857 -1.896202 26 8 0 2.966515 0.538166 0.537547 27 6 0 4.426810 -1.064794 1.570850 28 1 0 4.593208 -2.130317 1.729278 29 1 0 5.320354 -0.638647 1.118542 30 1 0 4.261139 -0.587144 2.536900 31 6 0 4.156922 1.721728 -1.186182 32 1 0 4.973182 1.002063 -1.123958 33 1 0 4.102061 2.091566 -2.210180 34 1 0 4.380468 2.559072 -0.523694 35 8 0 1.998866 -2.927628 1.018169 36 17 0 -0.823785 3.533876 0.410521 37 1 0 -0.735333 -3.071548 0.768479 38 35 0 -1.712342 -1.808718 -1.695450 39 1 0 1.634622 -3.386754 1.785172 40 8 0 -4.339443 -0.063057 1.515077 41 6 0 -3.997931 0.775450 2.605663 42 1 0 -3.246574 0.249082 3.190847 43 1 0 -3.575473 1.727223 2.270224 44 1 0 -4.858516 0.979608 3.246667 45 1 0 -5.019336 0.368731 0.996083 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2737211 0.1911606 0.1500137 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2472.0624847057 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2472.0188042682 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.39D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001712 -0.000170 0.002017 Ang= -0.30 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25456707. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2881. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2913 1453. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2881. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2890 2690. Error on total polarization charges = 0.01651 SCF Done: E(RwB97XD) = -3883.72253048 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000006959 0.000010832 0.000002530 2 6 -0.000011289 0.000000481 0.000002330 3 1 -0.000004807 -0.000007597 0.000003460 4 1 -0.000002473 -0.000005700 -0.000014871 5 6 -0.000013321 -0.000007044 0.000002876 6 1 -0.000000626 0.000031750 -0.000019191 7 6 -0.000033904 -0.000025441 0.000014305 8 1 0.000012410 0.000027124 -0.000066558 9 6 -0.000012229 -0.000004937 0.000007342 10 1 -0.000006848 -0.000006789 0.000034429 11 6 -0.000011270 -0.000003669 -0.000006586 12 6 -0.000001473 -0.000003468 -0.000008098 13 1 0.000001625 0.000005353 0.000026158 14 6 0.000002329 0.000001703 -0.000012374 15 1 0.000008365 0.000005822 -0.000008661 16 6 0.000001876 0.000007623 0.000002954 17 1 0.000042526 -0.000015048 -0.000004660 18 6 0.000002049 -0.000003927 0.000003669 19 1 -0.000004792 0.000003124 0.000025489 20 1 -0.000007962 0.000014733 -0.000022191 21 6 -0.000012530 0.000003916 0.000001294 22 1 -0.000008253 -0.000001885 -0.000012343 23 8 -0.000000780 0.000016846 0.000009779 24 1 0.000002392 -0.000001906 -0.000018538 25 1 -0.000000975 0.000011450 -0.000008447 26 8 -0.000026980 -0.000020850 0.000028644 27 6 0.000044624 0.000021344 0.000001453 28 1 0.000020008 0.000012430 0.000016071 29 1 0.000038346 -0.000016266 -0.000004312 30 1 -0.000016193 -0.000046180 0.000090213 31 6 0.000000435 0.000006946 -0.000018015 32 1 0.000007621 0.000016137 -0.000006896 33 1 0.000000827 -0.000006927 -0.000036319 34 1 0.000003297 -0.000032021 0.000014767 35 8 0.000026309 -0.000007862 -0.000030546 36 17 -0.000010661 -0.000003574 0.000002058 37 1 0.000002035 0.000031865 -0.000006934 38 35 0.000010937 0.000014649 -0.000008410 39 1 -0.000007719 0.000011042 0.000022517 40 8 0.000976543 0.000947333 0.000637717 41 6 0.000206880 -0.000082021 0.000044446 42 1 -0.000177054 -0.000097576 -0.000237652 43 1 -0.000068757 0.000063129 0.000127430 44 1 -0.000040575 -0.000116790 0.000073802 45 1 -0.000936923 -0.000748154 -0.000644128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000976543 RMS 0.000179443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 14 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 2 3 4 5 6 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03261 0.00006 0.00008 0.00036 0.00069 Eigenvalues --- 0.00089 0.00123 0.00134 0.00152 0.00191 Eigenvalues --- 0.00204 0.00229 0.00241 0.00252 0.00383 Eigenvalues --- 0.00508 0.00613 0.00793 0.00898 0.01078 Eigenvalues --- 0.01138 0.01195 0.01407 0.01623 0.01828 Eigenvalues --- 0.02029 0.02308 0.02349 0.02511 0.02843 Eigenvalues --- 0.03199 0.03290 0.03571 0.04016 0.04159 Eigenvalues --- 0.04386 0.04545 0.04907 0.04948 0.04996 Eigenvalues --- 0.05191 0.05257 0.05397 0.05595 0.05870 Eigenvalues --- 0.05993 0.06149 0.06268 0.06426 0.06489 Eigenvalues --- 0.06758 0.07216 0.07471 0.07805 0.08814 Eigenvalues --- 0.08989 0.09493 0.09548 0.09758 0.10353 Eigenvalues --- 0.10515 0.10760 0.10856 0.11348 0.11554 Eigenvalues --- 0.12579 0.12962 0.13608 0.13641 0.13874 Eigenvalues --- 0.13997 0.14740 0.15737 0.16811 0.17420 Eigenvalues --- 0.17586 0.18390 0.18857 0.19287 0.19409 Eigenvalues --- 0.21103 0.22465 0.24358 0.25684 0.25886 Eigenvalues --- 0.27264 0.30592 0.31901 0.34783 0.36269 Eigenvalues --- 0.36901 0.40009 0.43896 0.45197 0.48186 Eigenvalues --- 0.51290 0.52768 0.56140 0.58340 0.60024 Eigenvalues --- 0.64026 0.67032 0.67826 0.69320 0.72375 Eigenvalues --- 0.74633 0.75194 0.76043 0.76636 0.78394 Eigenvalues --- 0.80196 0.81389 0.82587 0.83359 0.84333 Eigenvalues --- 0.84840 0.85937 0.86301 0.86914 0.87232 Eigenvalues --- 0.87999 0.89484 0.91523 0.93516 0.93843 Eigenvalues --- 0.94885 1.09600 1.10409 1.15420 Eigenvectors required to have negative eigenvalues: Y11 X35 Z35 X11 Y9 1 0.62736 -0.43417 -0.21483 0.21213 -0.19187 X37 Y23 Y24 Y12 X39 1 -0.18425 -0.18300 0.17988 0.14057 -0.13429 RFO step: Lambda0=6.308519401D-10 Lambda=-1.27844331D-05. Linear search not attempted -- option 19 set. TrRot= 0.000800 -0.001618 -0.001592 -1.335167 0.000855 1.335137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.64349 0.00001 0.00000 -0.00588 -0.00465 -0.64814 Y1 2.66781 0.00001 0.00000 0.00001 -0.00304 2.66477 Z1 1.74942 0.00000 0.00000 -0.00341 -0.00266 1.74676 X2 -3.20183 -0.00001 0.00000 -0.00303 -0.00183 -3.20366 Y2 3.89897 0.00000 0.00000 0.00402 0.00130 3.90027 Z2 1.45127 0.00000 0.00000 -0.01183 -0.00954 1.44173 X3 -3.28319 0.00000 0.00000 0.00217 0.00306 -3.28012 Y3 4.99993 -0.00001 0.00000 -0.00307 -0.00435 4.99559 Z3 -0.28735 0.00000 0.00000 -0.01652 -0.01330 -0.30066 X4 -3.42290 0.00000 0.00000 -0.00186 -0.00030 -3.42320 Y4 5.21193 -0.00001 0.00000 0.01136 0.00734 5.21927 Z4 3.02631 -0.00001 0.00000 -0.01781 -0.01438 3.01193 X5 -5.39473 -0.00001 0.00000 -0.00861 -0.00746 -5.40220 Y5 2.03364 -0.00001 0.00000 0.01068 0.00801 2.04165 Z5 1.45977 0.00000 0.00000 -0.00591 -0.00472 1.45504 X6 -4.98258 0.00000 0.00000 -0.01720 -0.01583 -4.99841 Y6 0.50405 0.00003 0.00000 0.01897 0.01518 0.51923 Z6 2.79120 -0.00002 0.00000 0.00601 0.00585 2.79704 X7 -6.11472 -0.00003 0.00000 -0.00021 0.00030 -6.11442 Y7 -1.59625 -0.00003 0.00000 -0.00884 -0.00927 -1.60552 Z7 -1.23392 0.00001 0.00000 0.01679 0.01508 -1.21884 X8 -6.48796 0.00001 0.00000 0.01955 0.02041 -6.46755 Y8 -2.42345 0.00003 0.00000 -0.00178 -0.00375 -2.42720 Z8 0.62507 -0.00007 0.00000 0.02347 0.02115 0.64622 X9 -3.74518 -0.00001 0.00000 -0.00465 -0.00439 -3.74957 Y9 -2.82399 0.00000 0.00000 -0.00322 -0.00283 -2.82682 Z9 -2.29301 0.00001 0.00000 0.00176 -0.00143 -2.29444 X10 -3.36938 -0.00001 0.00000 -0.01597 -0.01609 -3.38547 Y10 -2.33620 -0.00001 0.00000 0.00037 0.00239 -2.33381 Z10 -4.25125 0.00003 0.00000 0.00062 -0.00223 -4.25348 X11 -1.54124 -0.00001 0.00000 0.00361 0.00417 -1.53707 Y11 -3.21273 0.00000 0.00000 -0.00011 -0.00109 -3.21382 Z11 -0.70078 -0.00001 0.00000 -0.00921 -0.01316 -0.71394 X12 1.03861 0.00000 0.00000 0.00132 0.00167 1.04028 Y12 -3.80112 0.00000 0.00000 0.01011 0.00986 -3.79126 Z12 -1.66192 -0.00001 0.00000 -0.02057 -0.02552 -1.68745 X13 1.17301 0.00000 0.00000 -0.00551 -0.00555 1.16746 Y13 -3.40368 0.00001 0.00000 0.02357 0.02499 -3.37869 Z13 -3.67958 0.00003 0.00000 -0.01828 -0.02291 -3.70249 X14 3.05949 0.00000 0.00000 0.00253 0.00320 3.06269 Y14 -2.27180 0.00000 0.00000 0.00432 0.00285 -2.26895 Z14 -0.27746 -0.00001 0.00000 -0.01621 -0.02030 -0.29776 X15 4.91291 0.00001 0.00000 0.00160 0.00211 4.91502 Y15 -2.68283 0.00001 0.00000 0.00984 0.00897 -2.67386 Z15 -1.05079 -0.00001 0.00000 -0.02119 -0.02599 -1.07677 X16 2.46161 0.00000 0.00000 0.00060 0.00129 2.46291 Y16 0.51674 0.00001 0.00000 0.00559 0.00439 0.52113 Z16 -0.59008 0.00000 0.00000 -0.00149 -0.00314 -0.59322 X17 2.83491 0.00004 0.00000 0.00399 0.00431 2.83922 Y17 0.94476 -0.00002 0.00000 0.01660 0.01704 0.96180 Z17 -2.57568 0.00000 0.00000 0.00141 0.00005 -2.57562 X18 3.77340 0.00000 0.00000 -0.00413 -0.00303 3.77037 Y18 2.43816 0.00000 0.00000 -0.00220 -0.00486 2.43330 Z18 1.11140 0.00000 0.00000 0.01045 0.01013 1.12153 X19 5.42512 0.00000 0.00000 0.00139 0.00234 5.42746 Y19 3.26530 0.00000 0.00000 -0.00189 -0.00387 3.26143 Z19 0.22259 0.00003 0.00000 0.02106 0.02110 0.24369 X20 4.35342 -0.00001 0.00000 -0.01394 -0.01252 4.34091 Y20 1.58077 0.00001 0.00000 -0.00912 -0.01328 1.56749 Z20 2.89000 -0.00002 0.00000 0.01024 0.00908 2.89908 X21 1.69583 -0.00001 0.00000 -0.00419 -0.00292 1.69290 Y21 4.34599 0.00000 0.00000 -0.00170 -0.00475 4.34123 Z21 1.65929 0.00000 0.00000 0.00763 0.00931 1.66861 X22 1.97352 -0.00001 0.00000 -0.00928 -0.00764 1.96588 Y22 5.39266 0.00000 0.00000 -0.00572 -0.01023 5.38243 Z22 3.39852 -0.00001 0.00000 0.01083 0.01332 3.41185 X23 -0.19400 0.00000 0.00000 -0.00044 0.00034 -0.19366 Y23 0.83966 0.00002 0.00000 0.00151 0.00007 0.83973 Z23 -0.20124 0.00001 0.00000 -0.00363 -0.00448 -0.20572 X24 -1.87830 0.00000 0.00000 0.01186 0.01282 -1.86548 Y24 -3.36125 0.00000 0.00000 -0.00416 -0.00680 -3.36805 Z24 1.31048 -0.00002 0.00000 -0.00816 -0.01218 1.29831 X25 -0.57558 0.00000 0.00000 -0.01369 -0.01212 -0.58770 Y25 1.69790 0.00001 0.00000 -0.00196 -0.00653 1.69136 Z25 3.58067 -0.00001 0.00000 -0.00419 -0.00425 3.57641 X26 -5.61140 -0.00003 0.00000 -0.00521 -0.00458 -5.61598 Y26 1.00140 -0.00002 0.00000 -0.00671 -0.00731 0.99409 Z26 -1.02765 0.00003 0.00000 0.00131 0.00166 -1.02599 X27 -8.35710 0.00004 0.00000 -0.01414 -0.01399 -8.37109 Y27 -2.05551 0.00002 0.00000 -0.02497 -0.02391 -2.07942 Z27 -2.95646 0.00000 0.00000 0.04001 0.03836 -2.91810 X28 -8.66560 0.00002 0.00000 -0.00942 -0.00937 -8.67498 Y28 -4.07294 0.00001 0.00000 -0.02736 -0.02608 -4.09902 Z28 -3.23514 0.00002 0.00000 0.05313 0.04986 -3.18528 X29 -10.05041 0.00004 0.00000 -0.00900 -0.00865 -10.05907 Y29 -1.24527 -0.00002 0.00000 -0.02699 -0.02660 -1.27187 Z29 -2.11591 0.00000 0.00000 0.05201 0.05137 -2.06454 X30 -8.04031 -0.00002 0.00000 -0.03484 -0.03503 -8.07534 Y30 -1.17181 -0.00005 0.00000 -0.03313 -0.03056 -1.20237 Z30 -4.79063 0.00009 0.00000 0.03299 0.03201 -4.75862 X31 -7.87706 0.00000 0.00000 -0.00666 -0.00533 -7.88239 Y31 3.26732 0.00001 0.00000 0.02460 0.02140 3.28873 Z31 2.19814 -0.00002 0.00000 -0.02294 -0.02023 2.17792 X32 -9.41582 0.00001 0.00000 -0.01098 -0.00971 -9.42553 Y32 1.90231 0.00002 0.00000 0.02922 0.02615 1.92846 Z32 2.09024 -0.00001 0.00000 -0.01726 -0.01536 2.07487 X33 -7.78142 0.00000 0.00000 -0.01017 -0.00843 -7.78985 Y33 3.98727 -0.00001 0.00000 0.03951 0.03472 4.02199 Z33 4.12590 -0.00004 0.00000 -0.02853 -0.02522 4.10068 X34 -8.29932 0.00000 0.00000 0.00257 0.00369 -8.29563 Y34 4.83504 -0.00003 0.00000 0.01591 0.01379 4.84883 Z34 0.92788 0.00001 0.00000 -0.03647 -0.03237 0.89551 X35 -3.76371 0.00003 0.00000 0.00390 0.00417 -3.75954 Y35 -5.55281 -0.00001 0.00000 -0.00373 -0.00369 -5.55650 Z35 -1.85934 -0.00003 0.00000 -0.00201 -0.00747 -1.86681 X36 1.53642 -0.00001 0.00000 0.00591 0.00675 1.54316 Y36 6.68263 0.00000 0.00000 0.00416 0.00317 6.68580 Z36 -0.82549 0.00000 0.00000 0.01250 0.01616 -0.80933 X37 1.40227 0.00000 0.00000 0.00586 0.00620 1.40847 Y37 -5.80675 0.00003 0.00000 0.00891 0.00842 -5.79834 Z37 -1.36789 -0.00001 0.00000 -0.03508 -0.04177 -1.40967 X38 3.22747 0.00001 0.00000 0.00999 0.01133 3.23881 Y38 -3.36573 0.00001 0.00000 -0.01418 -0.01859 -3.38432 Z38 3.26821 -0.00001 0.00000 -0.02230 -0.02735 3.24086 X39 -3.06853 -0.00001 0.00000 -0.00179 -0.00184 -3.07037 Y39 -6.43427 0.00001 0.00000 0.00008 0.00130 -6.43297 Z39 -3.29710 0.00002 0.00000 -0.00702 -0.01334 -3.31044 X40 8.20356 0.00098 0.00000 0.00099 0.00122 8.20479 Y40 -0.12003 0.00095 0.00000 -0.00318 -0.00271 -0.12274 Z40 -2.81794 0.00064 0.00000 0.01420 0.01087 -2.80707 X41 7.56101 0.00021 0.00000 0.01900 0.01887 7.57988 Y41 1.44061 -0.00008 0.00000 0.00291 0.00513 1.44574 Z41 -4.89788 0.00004 0.00000 0.01408 0.01218 -4.88570 X42 6.14722 -0.00018 0.00000 0.01173 0.01134 6.15856 Y42 0.43052 -0.00010 0.00000 0.01662 0.01980 0.45031 Z42 -5.99751 -0.00024 0.00000 0.00900 0.00656 -5.99096 X43 6.75618 -0.00007 0.00000 0.03375 0.03380 6.78998 Y43 3.24392 0.00006 0.00000 0.00938 0.01110 3.25502 Z43 -4.28600 0.00013 0.00000 0.01522 0.01498 -4.27101 X44 9.19026 -0.00004 0.00000 0.02502 0.02466 9.21492 Y44 1.81741 -0.00012 0.00000 -0.01203 -0.00886 1.80855 Z44 -6.10803 0.00007 0.00000 0.01782 0.01589 -6.09213 X45 9.48316 -0.00094 0.00000 0.01277 0.01322 9.49638 Y45 0.70966 -0.00075 0.00000 -0.02404 -0.02442 0.68524 Z45 -1.84189 -0.00064 0.00000 0.01125 0.00834 -1.83355 Item Value Threshold Converged? Maximum Force 0.000977 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.051373 0.001800 NO RMS Displacement 0.015839 0.001200 NO Predicted change in Energy=-5.969202D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342979 1.410134 0.924347 2 6 0 -1.695301 2.063933 0.762932 3 1 0 -1.735767 2.643552 -0.159100 4 1 0 -1.811478 2.761918 1.593844 5 6 0 -2.858720 1.080397 0.769977 6 1 0 -2.645044 0.274764 1.480130 7 6 0 -3.235613 -0.849607 -0.644981 8 1 0 -3.422479 -1.284418 0.341964 9 6 0 -1.984187 -1.495887 -1.214168 10 1 0 -1.791513 -1.234998 -2.250846 11 6 0 -0.813380 -1.700681 -0.377803 12 6 0 0.550490 -2.006246 -0.892958 13 1 0 0.617793 -1.787925 -1.959271 14 6 0 1.620708 -1.200676 -0.157570 15 1 0 2.600914 -1.414946 -0.569803 16 6 0 1.303314 0.275770 -0.313919 17 1 0 1.502448 0.508961 -1.362961 18 6 0 1.995192 1.287648 0.593488 19 1 0 2.872088 1.725874 0.128953 20 1 0 2.297109 0.829483 1.534129 21 6 0 0.895846 2.297281 0.882989 22 1 0 1.040298 2.848260 1.805471 23 8 0 -0.102481 0.444365 -0.108861 24 1 0 -0.987170 -1.782294 0.687034 25 1 0 -0.311000 0.895031 1.892557 26 8 0 -2.971850 0.526048 -0.542928 27 6 0 -4.429790 -1.100381 -1.544190 28 1 0 -4.590599 -2.169107 -1.685577 29 1 0 -5.323029 -0.673046 -1.092506 30 1 0 -4.273284 -0.636267 -2.518153 31 6 0 -4.171181 1.740318 1.152503 32 1 0 -4.987773 1.020499 1.097977 33 1 0 -4.122210 2.128345 2.169984 34 1 0 -4.389858 2.565890 0.473884 35 8 0 -1.989463 -2.940373 -0.987871 36 17 0 0.816607 3.537974 -0.428279 37 1 0 0.745331 -3.068348 -0.745965 38 35 0 1.713902 -1.790906 1.714988 39 1 0 -1.624772 -3.404181 -1.751810 40 8 0 4.341787 -0.064949 -1.485437 41 6 0 4.011098 0.765053 -2.585401 42 1 0 3.258972 0.238296 -3.170278 43 1 0 3.593104 1.722485 -2.260123 44 1 0 4.876326 0.957044 -3.223818 45 1 0 5.025266 0.362613 -0.970272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510723 0.000000 3 H 2.152913 1.089834 0.000000 4 H 2.105241 1.091374 1.758566 0.000000 5 C 2.541950 1.523462 2.137209 2.145457 0.000000 6 H 2.626303 2.148839 3.020764 2.625586 1.094998 7 C 3.992061 3.583781 3.832463 4.481474 2.422615 8 H 4.133171 3.791017 4.304069 4.531596 2.468475 9 C 3.963808 4.082241 4.278999 5.103300 3.367325 10 H 4.379136 4.469346 4.407001 5.545934 3.952892 11 C 3.405003 4.031299 4.446457 4.979798 3.638022 12 C 3.971465 4.934765 5.233177 5.873540 4.890340 13 H 4.412019 5.253342 5.330839 6.263151 5.268985 14 C 3.441357 4.743512 5.103333 5.527160 5.111644 15 H 4.345120 5.686497 5.953728 6.449556 6.150557 16 C 2.351673 3.653605 3.855693 4.418419 4.375475 17 H 3.074002 4.142820 4.061009 4.980022 4.888328 18 C 2.364638 3.775060 4.040411 4.202967 4.861540 19 H 3.327011 4.623555 4.707168 5.015485 5.802561 20 H 2.771111 4.249465 4.735183 4.540745 5.218186 21 C 1.524279 2.604402 2.851533 2.837395 3.948461 22 H 2.181294 3.030769 3.407049 2.860921 4.404536 23 O 1.434596 2.433124 2.739811 3.345284 2.962050 24 H 3.265409 3.911607 4.567762 4.706554 3.421195 25 H 1.097171 2.135105 3.049029 2.413697 2.790237 26 O 3.137749 2.387454 2.481743 3.303237 1.429622 27 C 5.394292 4.776308 4.815939 5.623182 3.546748 28 H 6.137178 5.683007 5.800162 6.541646 4.425881 29 H 5.762658 4.908574 4.973883 5.598789 3.551932 30 H 5.611226 4.970170 4.770884 5.875089 3.969852 31 C 3.849183 2.527147 2.909876 2.608955 1.518018 32 H 4.664341 3.470069 3.845788 3.656128 2.155003 33 H 4.043517 2.806035 3.374194 2.464312 2.157457 34 H 4.232720 2.756111 2.729634 2.817939 2.153775 35 O 5.029354 5.309888 5.650791 6.262033 4.473503 36 Cl 2.775237 3.146660 2.717915 3.405595 4.580779 37 H 4.902159 5.879945 6.255082 6.782623 5.700819 38 Br 3.886198 5.233437 5.922570 5.759444 5.481451 39 H 5.655302 6.019067 6.254927 7.017766 5.290886 40 O 5.470828 6.784816 6.784674 7.438805 7.631907 41 C 5.629604 6.742508 6.514764 7.440158 7.651954 42 H 5.577921 6.583913 6.308713 7.401013 7.325360 43 H 5.072589 6.101039 5.801683 6.718853 7.156802 44 H 6.682343 7.765673 7.480413 8.437664 8.706122 45 H 5.788345 7.145944 7.181382 7.685859 8.105611 6 7 8 9 10 6 H 0.000000 7 C 2.475697 0.000000 8 H 2.081076 1.094550 0.000000 9 C 3.291076 1.519118 2.129542 0.000000 10 H 4.114375 2.193799 3.063520 1.086227 0.000000 11 C 3.272505 2.581263 2.738382 1.453353 2.163769 12 C 4.587591 3.966596 4.222623 2.605423 2.814901 13 H 5.170132 4.178102 4.676858 2.722272 2.489076 14 C 4.801627 4.893329 5.068558 3.768132 4.003278 15 H 5.880257 5.864325 6.093408 4.630865 4.706560 16 C 4.336836 4.688062 5.019710 3.841469 3.951210 17 H 5.033856 4.981006 5.511613 4.024696 3.831437 18 C 4.831548 5.784720 6.002495 5.181809 5.365922 19 H 5.862606 6.673536 6.980602 5.980563 6.014930 20 H 4.973480 6.178905 6.213173 5.593745 5.941797 21 C 4.121293 5.413552 5.636418 5.203920 5.433214 22 H 4.506715 6.161359 6.255978 6.094042 6.414504 23 O 3.003045 3.431953 3.770188 2.920120 3.203310 24 H 2.758448 2.774827 2.509519 2.165789 3.094777 25 H 2.450018 4.246907 4.103125 4.262369 4.888429 26 O 2.064634 1.404425 2.064918 2.348247 2.722400 27 C 3.771321 1.515759 2.146188 2.499262 2.734591 28 H 4.447403 2.158683 2.501620 2.732917 3.004492 29 H 3.832545 2.142139 2.458367 3.440891 3.758876 30 H 4.412189 2.151987 3.053561 2.771153 2.566927 31 C 2.141095 3.288457 3.219714 4.566958 5.108631 32 H 2.488080 3.099236 2.886926 4.549697 5.149559 33 H 2.468538 4.192645 3.934238 5.399878 6.023949 34 H 3.050601 3.774885 3.972165 5.013463 5.349982 35 O 4.105840 2.458000 2.562066 1.462114 2.131336 36 Cl 5.125778 5.976480 6.466730 5.813935 5.736315 37 H 5.256095 4.558610 4.662256 3.184669 3.472955 38 Br 4.829344 5.563560 5.340799 4.726823 5.322107 39 H 5.002102 3.216478 3.479804 2.014900 2.232083 40 O 7.597750 7.664140 8.069097 6.491465 6.290647 41 C 7.814931 7.673798 8.247901 6.552525 6.146741 42 H 7.515652 7.052680 7.700408 5.858710 5.340726 43 H 7.416190 7.473668 8.064163 6.523659 6.143362 44 H 8.897396 8.701606 9.306402 7.557924 7.086029 45 H 8.052692 8.355682 8.706266 7.255753 7.117634 11 12 13 14 15 11 C 0.000000 12 C 1.489596 0.000000 13 H 2.134692 1.090513 0.000000 14 C 2.494653 1.528105 2.144021 0.000000 15 H 3.431605 2.158311 2.450001 1.084736 0.000000 16 C 2.896694 2.471766 2.726895 1.518248 2.146570 17 H 3.349047 2.730091 2.532565 2.095187 2.353114 18 C 4.214451 3.891841 4.227641 2.626039 3.004023 19 H 5.057742 4.512521 4.667902 3.195738 3.229016 20 H 4.442112 4.121018 4.677047 2.727803 3.091324 21 C 4.527113 4.668362 4.984442 3.720737 4.335722 22 H 5.375470 5.575631 5.987153 4.536991 5.123707 23 O 2.275726 2.654558 2.987630 2.382837 3.313285 24 H 1.082009 2.216061 3.094975 2.802260 3.819546 25 H 3.484916 4.113231 4.785132 3.510912 4.458526 26 O 3.105573 4.352231 4.499560 4.921551 5.901177 27 C 3.846978 5.103713 5.111076 6.208164 7.104870 28 H 4.024560 5.204380 5.229489 6.469390 7.316528 29 H 4.680146 6.026231 6.106357 7.026235 7.975745 30 H 4.205354 5.271328 5.055818 6.374170 7.187281 31 C 5.045507 6.365127 6.713115 6.626592 7.667028 32 H 5.196951 6.617958 6.975412 7.083928 8.142546 33 H 5.665776 6.950581 7.406453 7.034272 8.078474 34 H 5.632068 6.868750 7.067710 7.121282 8.112166 35 O 1.814440 2.707944 3.011568 4.092589 4.855232 36 Cl 5.486612 5.570021 5.545148 4.814007 5.266422 37 H 2.106095 1.089784 1.768576 2.144923 2.491578 38 Br 3.282541 2.863788 3.834273 1.965587 2.479598 39 H 2.334130 2.724631 2.772079 4.234404 4.817740 40 O 5.520708 4.300419 4.130532 3.233787 2.385690 41 C 5.850549 4.745553 4.292348 3.933499 3.286891 42 H 5.304866 4.190470 3.542307 3.719000 3.150987 43 H 5.888828 5.003007 4.611504 4.105599 3.699337 44 H 6.894640 5.738193 5.221976 4.965550 4.224646 45 H 6.220771 5.063704 5.002874 3.833455 3.032751 16 17 18 19 20 16 C 0.000000 17 H 1.092941 0.000000 18 C 1.525116 2.162601 0.000000 19 H 2.181740 2.362752 1.084796 0.000000 20 H 2.170140 3.021151 1.088979 1.763133 0.000000 21 C 2.384350 2.934339 1.520438 2.191029 2.131186 22 H 3.343456 3.965459 2.194593 2.725054 2.393463 23 O 1.430641 2.037827 2.367415 3.247597 2.933558 24 H 3.237878 3.956075 4.281095 5.245243 4.280822 25 H 2.803218 3.746470 2.675865 3.732646 2.633439 26 O 4.288603 4.548856 5.151989 6.003551 5.671699 27 C 6.022943 6.149331 7.180024 8.006532 7.645364 28 H 6.526644 6.663434 7.779199 8.611336 8.173040 29 H 6.739055 6.932346 7.761653 8.625933 8.198982 30 H 6.065386 6.000425 7.257930 7.977670 7.857447 31 C 5.853665 6.327233 6.208186 7.117269 6.543244 32 H 6.490443 6.959947 7.006261 7.950722 7.300426 33 H 6.248049 6.836731 6.372968 7.297123 6.580198 34 H 6.186881 6.505708 6.512840 7.318502 6.989618 35 O 4.651899 4.922605 6.021157 6.830508 6.240753 36 Cl 3.300294 3.243290 2.738073 2.796286 3.657712 37 H 3.417767 3.708241 4.725567 5.317249 4.774927 38 Br 2.925098 3.848100 3.288522 4.027983 2.690590 39 H 4.917647 5.024280 6.373211 7.076474 6.640968 40 O 3.274273 2.899348 3.414374 2.823706 3.754796 41 C 3.568070 2.802368 3.800304 3.096488 4.462335 42 H 3.461905 2.534764 4.106606 3.639710 4.837988 43 H 3.335241 2.578446 3.299318 2.495507 4.107725 44 H 4.658118 3.878998 4.793960 3.981098 5.413566 45 H 3.780380 3.547657 3.533041 2.775419 3.732671 21 22 23 24 25 21 C 0.000000 22 H 1.084167 0.000000 23 O 2.326740 3.278616 0.000000 24 H 4.497452 5.177216 2.524705 0.000000 25 H 2.107607 2.376698 2.062099 3.013065 0.000000 26 O 4.486600 5.196632 2.903165 3.283323 3.625998 27 C 6.767400 7.532189 4.813732 4.158726 5.723402 28 H 7.526436 8.310740 5.427658 4.331699 6.364508 29 H 7.169367 7.828780 5.428653 4.816313 6.040687 30 H 6.847874 7.685689 4.936400 4.731295 6.123637 31 C 5.104666 5.367814 4.452511 4.771099 4.020347 32 H 6.024398 6.338683 5.065023 4.901974 4.745451 33 H 5.183222 5.225193 4.918042 5.226922 4.015389 34 H 5.308313 5.598165 4.818927 5.525434 4.630495 35 O 6.265632 7.105666 3.973640 2.269592 5.081774 36 Cl 1.806938 2.348485 3.243019 5.727372 3.693633 37 H 5.609467 6.450045 3.669311 2.590170 4.877090 38 Br 4.251436 4.688688 3.409122 2.890079 3.368385 39 H 6.767743 7.671367 4.452860 2.997502 5.787109 40 O 4.802508 5.496971 4.680372 6.005555 5.829308 41 C 4.907366 5.696065 4.812237 6.494651 6.224912 42 H 5.123744 6.040903 4.551276 6.082053 6.229631 43 H 4.181476 4.930846 4.463056 6.476737 5.759467 44 H 5.874208 6.601936 5.895280 7.561701 7.286254 45 H 4.922360 5.455563 5.200241 6.595201 6.079062 26 27 28 29 30 26 O 0.000000 27 C 2.402787 0.000000 28 H 3.345124 1.089965 0.000000 29 H 2.695904 1.088352 1.768159 0.000000 30 H 2.635568 1.090183 1.772983 1.770815 0.000000 31 C 2.405688 3.925380 4.849146 3.491582 4.374048 32 H 2.645939 3.433733 4.252000 2.789032 4.041257 33 H 3.354188 4.930960 5.792481 4.464705 5.444679 34 H 2.684327 4.185184 5.208048 3.716866 4.384026 35 O 3.630308 3.106486 2.801349 4.032912 3.586990 36 Cl 4.841204 7.091141 7.961750 7.474558 6.906436 37 H 5.174779 5.593919 5.492145 6.533188 5.851680 38 Br 5.694097 6.988850 7.173118 7.658331 7.422875 39 H 4.326975 3.635756 3.213398 4.644447 3.906820 40 O 7.397763 8.832674 9.179056 9.691896 8.695536 41 C 7.279450 8.707041 9.132808 9.561526 8.402334 42 H 6.768228 7.972031 8.343602 8.876847 7.610848 43 H 6.890490 8.535102 9.080066 9.305876 8.216469 44 H 8.304626 9.677704 10.087700 10.546399 9.314074 45 H 8.010194 9.584770 9.969260 10.400709 9.479279 31 32 33 34 35 31 C 0.000000 32 H 1.089925 0.000000 33 H 1.090060 1.767971 0.000000 34 H 1.090831 1.770657 1.771958 0.000000 35 O 5.590167 5.387869 6.341337 6.182035 0.000000 36 Cl 5.532493 6.508300 5.755862 5.372721 7.082101 37 H 7.134392 7.279235 7.694240 7.720287 2.748453 38 Br 6.886229 7.293638 7.044697 7.601178 4.726695 39 H 6.433126 6.245707 7.226791 6.945586 0.965256 40 O 9.093313 9.741300 9.476913 9.327480 6.971396 41 C 9.048357 9.726881 9.519609 9.120214 7.231115 42 H 8.726379 9.318726 9.304436 8.786479 6.512520 43 H 8.481183 9.241270 8.905989 8.480201 7.384167 44 H 10.080829 10.769512 10.556453 10.105621 8.205387 45 H 9.538286 10.245557 9.831345 9.776737 7.753480 36 37 38 39 40 36 Cl 0.000000 37 H 6.614340 0.000000 38 Br 5.813407 2.937053 0.000000 39 H 7.477004 2.596516 5.076228 0.000000 40 O 5.150294 4.743598 4.486361 6.842606 0.000000 41 C 4.748372 5.361317 5.504851 7.059775 1.417102 42 H 4.936758 4.809323 5.510965 6.255450 2.025620 43 H 3.789536 5.775341 5.628217 7.332620 2.087003 44 H 5.563952 6.277632 6.476416 7.965637 2.086185 45 H 5.299951 5.489960 4.776338 7.682613 0.956738 41 42 43 44 45 41 C 0.000000 42 H 1.088691 0.000000 43 H 1.094167 1.772807 0.000000 44 H 1.092272 1.770678 1.777996 0.000000 45 H 1.949137 2.824053 2.358825 2.335380 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.336729 1.400755 -0.928221 2 6 0 1.688569 2.057464 -0.774782 3 1 0 1.730487 2.643758 0.142954 4 1 0 1.801822 2.749602 -1.610974 5 6 0 2.853268 1.075423 -0.777562 6 1 0 2.638950 0.264421 -1.481382 7 6 0 3.236120 -0.843850 0.650331 8 1 0 3.421185 -1.285510 -0.333908 9 6 0 1.986924 -1.487651 1.227176 10 1 0 1.796401 -1.219557 2.262413 11 6 0 0.814380 -1.699989 0.395138 12 6 0 -0.547841 -2.003619 0.915772 13 1 0 -0.612866 -1.777715 1.980647 14 6 0 -1.620891 -1.204762 0.177196 15 1 0 -2.599818 -1.417339 0.593327 16 6 0 -1.305076 0.273185 0.322150 17 1 0 -1.501993 0.513661 1.369965 18 6 0 -2.000475 1.277599 -0.590840 19 1 0 -2.876830 1.718013 -0.127353 20 1 0 -2.304048 0.812281 -1.527428 21 6 0 -0.903166 2.286557 -0.890254 22 1 0 -1.050567 2.830693 -1.816325 23 8 0 0.099997 0.442136 0.112487 24 1 0 0.985714 -1.789038 -0.669501 25 1 0 0.303101 0.878654 -1.892619 26 8 0 2.970292 0.530688 0.539021 27 6 0 4.432789 -1.086585 1.548434 28 1 0 4.595352 -2.154055 1.697118 29 1 0 5.324371 -0.661346 1.091529 30 1 0 4.278013 -0.615677 2.519407 31 6 0 4.163931 1.734288 -1.167997 32 1 0 4.981603 1.015947 -1.110266 33 1 0 4.111997 2.114916 -2.188122 34 1 0 4.383147 2.565008 -0.495866 35 8 0 1.993567 -2.933720 1.011267 36 17 0 -0.822414 3.536761 0.411858 37 1 0 -0.741629 -3.067005 0.776897 38 35 0 -1.717811 -1.808578 -1.690837 39 1 0 1.631330 -3.392493 1.779402 40 8 0 -4.340267 -0.063060 1.503428 41 6 0 -4.008030 0.775269 2.596589 42 1 0 -3.253802 0.253719 3.183422 43 1 0 -3.592088 1.730880 2.263421 44 1 0 -4.871973 0.970720 3.235697 45 1 0 -5.025550 0.359889 0.986853 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2739629 0.1911648 0.1496422 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2471.6637497410 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2471.6201008251 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.41D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000793 0.000121 0.000561 Ang= -0.11 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25474188. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2890. Iteration 1 A*A^-1 deviation from orthogonality is 3.97D-15 for 1629 775. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2890. Iteration 1 A^-1*A deviation from orthogonality is 4.78D-15 for 1629 775. Error on total polarization charges = 0.01651 SCF Done: E(RwB97XD) = -3883.72253922 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000000727 0.000003919 -0.000003971 2 6 -0.000000980 -0.000000478 -0.000003855 3 1 -0.000001225 0.000002606 -0.000008113 4 1 -0.000001404 0.000005896 0.000002163 5 6 -0.000004670 0.000002467 0.000000222 6 1 0.000004604 -0.000005188 0.000002020 7 6 0.000004400 -0.000009096 0.000000896 8 1 0.000000211 -0.000002740 0.000004638 9 6 -0.000002787 -0.000004336 -0.000002021 10 1 0.000002697 -0.000005179 0.000002014 11 6 0.000005843 -0.000008387 0.000006265 12 6 0.000003919 -0.000003498 0.000001710 13 1 -0.000000766 0.000000137 0.000015942 14 6 0.000002197 0.000006038 0.000001703 15 1 -0.000001871 0.000001155 0.000004284 16 6 0.000002347 0.000000062 -0.000002679 17 1 -0.000002647 -0.000004784 0.000010122 18 6 -0.000000587 -0.000000080 -0.000005161 19 1 -0.000000445 -0.000000925 -0.000004332 20 1 -0.000001092 0.000004015 -0.000004686 21 6 -0.000005596 0.000004520 -0.000005065 22 1 -0.000002495 -0.000000914 -0.000008562 23 8 0.000001926 0.000001545 -0.000000325 24 1 -0.000002262 0.000000881 -0.000000134 25 1 0.000001124 0.000003154 -0.000003401 26 8 0.000002168 -0.000001041 -0.000006110 27 6 -0.000004753 -0.000006597 0.000008145 28 1 -0.000002574 -0.000012757 0.000002556 29 1 0.000004472 -0.000006723 0.000002649 30 1 -0.000000154 -0.000002368 -0.000003387 31 6 0.000003077 -0.000001622 -0.000004357 32 1 -0.000001078 -0.000004091 -0.000002055 33 1 -0.000000844 0.000003977 0.000003045 34 1 -0.000000472 0.000001339 -0.000004306 35 8 0.000006092 -0.000003535 0.000003495 36 17 -0.000007447 -0.000002330 -0.000011358 37 1 -0.000001452 0.000015806 -0.000000662 38 35 0.000005689 0.000021883 0.000002055 39 1 -0.000002314 0.000005527 0.000012944 40 8 -0.000027961 -0.000058364 -0.000040254 41 6 0.000018408 -0.000006482 -0.000066022 42 1 0.000049126 0.000025009 0.000038054 43 1 -0.000011439 0.000013127 -0.000015826 44 1 -0.000059196 -0.000017410 0.000038541 45 1 0.000029485 0.000045861 0.000043178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066022 RMS 0.000014618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 15 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03261 0.00003 0.00016 0.00032 0.00066 Eigenvalues --- 0.00088 0.00120 0.00129 0.00152 0.00191 Eigenvalues --- 0.00204 0.00229 0.00241 0.00252 0.00383 Eigenvalues --- 0.00508 0.00613 0.00793 0.00898 0.01078 Eigenvalues --- 0.01145 0.01195 0.01408 0.01623 0.01829 Eigenvalues --- 0.02029 0.02309 0.02350 0.02512 0.02842 Eigenvalues --- 0.03200 0.03290 0.03571 0.04016 0.04159 Eigenvalues --- 0.04386 0.04545 0.04907 0.04948 0.04996 Eigenvalues --- 0.05191 0.05258 0.05397 0.05594 0.05871 Eigenvalues --- 0.05993 0.06149 0.06268 0.06426 0.06489 Eigenvalues --- 0.06757 0.07216 0.07470 0.07805 0.08814 Eigenvalues --- 0.08989 0.09493 0.09548 0.09758 0.10353 Eigenvalues --- 0.10514 0.10760 0.10856 0.11347 0.11554 Eigenvalues --- 0.12578 0.12961 0.13607 0.13642 0.13873 Eigenvalues --- 0.13997 0.14736 0.15736 0.16810 0.17420 Eigenvalues --- 0.17581 0.18388 0.18855 0.19289 0.19406 Eigenvalues --- 0.21103 0.22462 0.24358 0.25684 0.25886 Eigenvalues --- 0.27265 0.30590 0.31901 0.34784 0.36280 Eigenvalues --- 0.36901 0.40009 0.43897 0.45195 0.48186 Eigenvalues --- 0.51292 0.52767 0.56140 0.58340 0.60025 Eigenvalues --- 0.64023 0.67026 0.67828 0.69322 0.72375 Eigenvalues --- 0.74631 0.75194 0.76042 0.76636 0.78402 Eigenvalues --- 0.80192 0.81390 0.82584 0.83365 0.84333 Eigenvalues --- 0.84839 0.85936 0.86302 0.86915 0.87233 Eigenvalues --- 0.88000 0.89484 0.91522 0.93515 0.93843 Eigenvalues --- 0.94885 1.09600 1.10412 1.15444 Eigenvectors required to have negative eigenvalues: Y11 X35 Z35 X11 Y9 1 0.62733 -0.43423 -0.21466 0.21209 -0.19191 X37 Y23 Y24 Y12 X39 1 -0.18431 -0.18301 0.17992 0.14047 -0.13434 RFO step: Lambda0=3.314759960D-10 Lambda=-5.75862126D-07. Linear search not attempted -- option 19 set. TrRot= -0.000320 0.000682 -0.000791 0.000049 0.000015 0.000049 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.64814 0.00000 0.00000 -0.00066 -0.00122 -0.64935 Y1 2.66477 0.00000 0.00000 0.00091 0.00153 2.66630 Z1 1.74676 0.00000 0.00000 -0.00327 -0.00405 1.74271 X2 -3.20366 0.00000 0.00000 -0.00183 -0.00251 -3.20616 Y2 3.90027 0.00000 0.00000 -0.00052 -0.00015 3.90012 Z2 1.44173 0.00000 0.00000 0.00104 0.00030 1.44203 X3 -3.28012 0.00000 0.00000 -0.00528 -0.00610 -3.28622 Y3 4.99559 0.00000 0.00000 0.00008 0.00044 4.99603 Z3 -0.30066 -0.00001 0.00000 0.00156 0.00082 -0.29984 X4 -3.42320 0.00000 0.00000 -0.00027 -0.00105 -3.42425 Y4 5.21927 0.00001 0.00000 -0.00127 -0.00093 5.21834 Z4 3.01193 0.00000 0.00000 0.00191 0.00117 3.01310 X5 -5.40220 0.00000 0.00000 -0.00044 -0.00094 -5.40314 Y5 2.04165 0.00000 0.00000 -0.00214 -0.00198 2.03967 Z5 1.45504 0.00000 0.00000 0.00371 0.00300 1.45805 X6 -4.99841 0.00000 0.00000 0.00325 0.00292 -4.99549 Y6 0.51923 -0.00001 0.00000 -0.00282 -0.00262 0.51660 Z6 2.79704 0.00000 0.00000 0.00184 0.00112 2.79816 X7 -6.11442 0.00000 0.00000 -0.00301 -0.00319 -6.11761 Y7 -1.60552 -0.00001 0.00000 -0.00065 -0.00057 -1.60610 Z7 -1.21884 0.00000 0.00000 0.00252 0.00182 -1.21702 X8 -6.46755 0.00000 0.00000 -0.00045 -0.00052 -6.46807 Y8 -2.42720 0.00000 0.00000 -0.00179 -0.00174 -2.42894 Z8 0.64622 0.00000 0.00000 0.00251 0.00182 0.64804 X9 -3.74957 0.00000 0.00000 -0.00370 -0.00378 -3.75335 Y9 -2.82682 0.00000 0.00000 0.00089 0.00121 -2.82561 Z9 -2.29444 0.00000 0.00000 -0.00076 -0.00150 -2.29594 X10 -3.38547 0.00000 0.00000 -0.00623 -0.00638 -3.39185 Y10 -2.33381 -0.00001 0.00000 0.00162 0.00197 -2.33184 Z10 -4.25348 0.00000 0.00000 -0.00104 -0.00178 -4.25526 X11 -1.53707 0.00001 0.00000 -0.00168 -0.00169 -1.53876 Y11 -3.21382 -0.00001 0.00000 0.00163 0.00217 -3.21166 Z11 -0.71394 0.00001 0.00000 -0.00335 -0.00411 -0.71806 X12 1.04028 0.00000 0.00000 -0.00249 -0.00247 1.03781 Y12 -3.79126 0.00000 0.00000 0.00272 0.00351 -3.78775 Z12 -1.68745 0.00000 0.00000 -0.00602 -0.00683 -1.69427 X13 1.16746 0.00000 0.00000 -0.00467 -0.00472 1.16274 Y13 -3.37869 0.00000 0.00000 0.00306 0.00386 -3.37483 Z13 -3.70249 0.00002 0.00000 -0.00603 -0.00684 -3.70933 X14 3.06269 0.00000 0.00000 -0.00156 -0.00167 3.06103 Y14 -2.26895 0.00001 0.00000 0.00312 0.00410 -2.26485 Z14 -0.29776 0.00000 0.00000 -0.00785 -0.00869 -0.30646 X15 4.91502 0.00000 0.00000 -0.00202 -0.00209 4.91292 Y15 -2.67386 0.00000 0.00000 0.00347 0.00463 -2.66923 Z15 -1.07677 0.00000 0.00000 -0.00906 -0.00993 -1.08670 X16 2.46291 0.00000 0.00000 -0.00246 -0.00284 2.46007 Y16 0.52113 0.00000 0.00000 0.00298 0.00390 0.52503 Z16 -0.59322 0.00000 0.00000 -0.00735 -0.00818 -0.60140 X17 2.83922 0.00000 0.00000 -0.00441 -0.00487 2.83435 Y17 0.96180 0.00000 0.00000 0.00298 0.00394 0.96574 Z17 -2.57562 0.00001 0.00000 -0.00774 -0.00857 -2.58420 X18 3.77037 0.00000 0.00000 -0.00139 -0.00193 3.76843 Y18 2.43330 0.00000 0.00000 0.00346 0.00451 2.43781 Z18 1.12153 -0.00001 0.00000 -0.00862 -0.00947 1.11206 X19 5.42746 0.00000 0.00000 -0.00311 -0.00374 5.42372 Y19 3.26143 0.00000 0.00000 0.00469 0.00591 3.26734 Z19 0.24369 0.00000 0.00000 -0.01061 -0.01148 0.23220 X20 4.34091 0.00000 0.00000 0.00159 0.00116 4.34206 Y20 1.56749 0.00000 0.00000 0.00343 0.00454 1.57204 Z20 2.89908 0.00000 0.00000 -0.00961 -0.01047 2.88861 X21 1.69290 -0.00001 0.00000 -0.00175 -0.00247 1.69043 Y21 4.34123 0.00000 0.00000 0.00215 0.00300 4.34423 Z21 1.66861 -0.00001 0.00000 -0.00546 -0.00627 1.66233 X22 1.96588 0.00000 0.00000 -0.00021 -0.00101 1.96487 Y22 5.38243 0.00000 0.00000 0.00165 0.00252 5.38495 Z22 3.41185 -0.00001 0.00000 -0.00542 -0.00624 3.40561 X23 -0.19366 0.00000 0.00000 -0.00223 -0.00264 -0.19630 Y23 0.83973 0.00000 0.00000 0.00225 0.00292 0.84264 Z23 -0.20572 0.00000 0.00000 -0.00491 -0.00570 -0.21141 X24 -1.86548 0.00000 0.00000 0.00053 0.00056 -1.86492 Y24 -3.36805 0.00000 0.00000 0.00113 0.00163 -3.36642 Z24 1.29831 0.00000 0.00000 -0.00303 -0.00379 1.29452 X25 -0.58770 0.00000 0.00000 0.00242 0.00199 -0.58571 Y25 1.69136 0.00000 0.00000 -0.00007 0.00056 1.69192 Z25 3.57641 0.00000 0.00000 -0.00389 -0.00467 3.57174 X26 -5.61598 0.00000 0.00000 -0.00414 -0.00457 -5.62055 Y26 0.99409 0.00000 0.00000 -0.00048 -0.00035 0.99374 Z26 -1.02599 -0.00001 0.00000 0.00331 0.00260 -1.02338 X27 -8.37109 0.00000 0.00000 -0.00484 -0.00500 -8.37609 Y27 -2.07942 -0.00001 0.00000 -0.00093 -0.00106 -2.08048 Z27 -2.91810 0.00001 0.00000 0.00503 0.00436 -2.91374 X28 -8.67498 0.00000 0.00000 -0.00407 -0.00403 -8.67901 Y28 -4.09902 -0.00001 0.00000 -0.00097 -0.00113 -4.10015 Z28 -3.18528 0.00000 0.00000 0.00429 0.00363 -3.18165 X29 -10.05907 0.00000 0.00000 -0.00419 -0.00442 -10.06349 Y29 -1.27187 -0.00001 0.00000 -0.00237 -0.00267 -1.27454 Z29 -2.06454 0.00000 0.00000 0.00763 0.00699 -2.05755 X30 -8.07534 0.00000 0.00000 -0.00766 -0.00794 -8.08327 Y30 -1.20237 0.00000 0.00000 0.00029 0.00018 -1.20219 Z30 -4.75862 0.00000 0.00000 0.00514 0.00447 -4.75415 X31 -7.88239 0.00000 0.00000 -0.00002 -0.00063 -7.88302 Y31 3.28873 0.00000 0.00000 -0.00464 -0.00473 3.28400 Z31 2.17792 0.00000 0.00000 0.00930 0.00863 2.18655 X32 -9.42553 0.00000 0.00000 0.00084 0.00036 -9.42517 Y32 1.92846 0.00000 0.00000 -0.00576 -0.00600 1.92246 Z32 2.07487 0.00000 0.00000 0.01118 0.01053 2.08540 X33 -7.78985 0.00000 0.00000 0.00309 0.00244 -7.78741 Y33 4.02199 0.00000 0.00000 -0.00606 -0.00614 4.01585 Z33 4.10068 0.00000 0.00000 0.00970 0.00903 4.10970 X34 -8.29563 0.00000 0.00000 -0.00363 -0.00441 -8.30004 Y34 4.84883 0.00000 0.00000 -0.00397 -0.00410 4.84473 Z34 0.89551 0.00000 0.00000 0.01131 0.01064 0.90615 X35 -3.75954 0.00001 0.00000 -0.00213 -0.00193 -3.76147 Y35 -5.55650 0.00000 0.00000 0.00082 0.00114 -5.55536 Z35 -1.86681 0.00000 0.00000 -0.00148 -0.00222 -1.86902 X36 1.54316 -0.00001 0.00000 -0.00606 -0.00704 1.53612 Y36 6.68580 0.00000 0.00000 0.00297 0.00380 6.68960 Z36 -0.80933 -0.00001 0.00000 -0.00440 -0.00521 -0.81454 X37 1.40847 0.00000 0.00000 -0.00158 -0.00136 1.40712 Y37 -5.79834 0.00002 0.00000 0.00284 0.00366 -5.79468 Z37 -1.40967 0.00000 0.00000 -0.00671 -0.00753 -1.41720 X38 3.23881 0.00001 0.00000 0.00196 0.00202 3.24083 Y38 -3.38432 0.00002 0.00000 0.00326 0.00426 -3.38006 Z38 3.24086 0.00000 0.00000 -0.00804 -0.00888 3.23198 X39 -3.07037 0.00000 0.00000 -0.00355 -0.00329 -3.07366 Y39 -6.43297 0.00001 0.00000 0.00147 0.00185 -6.43112 Z39 -3.31044 0.00001 0.00000 -0.00253 -0.00327 -3.31371 X40 8.20479 -0.00003 0.00000 0.01126 0.01091 8.21570 Y40 -0.12274 -0.00006 0.00000 -0.00040 0.00109 -0.12165 Z40 -2.80707 -0.00004 0.00000 0.02094 0.02003 -2.78704 X41 7.57988 0.00002 0.00000 0.01772 0.01719 7.59706 Y41 1.44574 -0.00001 0.00000 -0.01073 -0.00931 1.43644 Z41 -4.88570 -0.00007 0.00000 0.01114 0.01024 -4.87546 X42 6.15856 0.00005 0.00000 0.01928 0.01883 6.17740 Y42 0.45031 0.00003 0.00000 -0.01484 -0.01355 0.43676 Z42 -5.99096 0.00004 0.00000 0.01366 0.01278 -5.97818 X43 6.78998 -0.00001 0.00000 0.01853 0.01783 6.80781 Y43 3.25502 0.00001 0.00000 -0.00649 -0.00515 3.24988 Z43 -4.27101 -0.00002 0.00000 -0.00086 -0.00176 -4.27277 X44 9.21492 -0.00006 0.00000 0.02043 0.01984 9.23476 Y44 1.80855 -0.00002 0.00000 -0.01942 -0.01783 1.79072 Z44 -6.09213 0.00004 0.00000 0.01303 0.01210 -6.08004 X45 9.49638 0.00003 0.00000 0.00683 0.00641 9.50279 Y45 0.68524 0.00005 0.00000 0.00560 0.00721 0.69245 Z45 -1.83355 0.00004 0.00000 0.02230 0.02137 -1.81218 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.021367 0.001800 NO RMS Displacement 0.006635 0.001200 NO Predicted change in Energy=-3.518665D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343624 1.410943 0.922205 2 6 0 -1.696629 2.063853 0.763090 3 1 0 -1.738992 2.643786 -0.158668 4 1 0 -1.812035 2.761428 1.594463 5 6 0 -2.859217 1.079348 0.771566 6 1 0 -2.643499 0.273375 1.480725 7 6 0 -3.237302 -0.849909 -0.644017 8 1 0 -3.422754 -1.285340 0.342926 9 6 0 -1.986187 -1.495249 -1.214961 10 1 0 -1.794891 -1.233955 -2.251789 11 6 0 -0.814276 -1.699535 -0.379980 12 6 0 0.549184 -2.004392 -0.896570 13 1 0 0.615296 -1.785882 -1.962892 14 6 0 1.619825 -1.198505 -0.162169 15 1 0 2.599807 -1.412495 -0.575058 16 6 0 1.301810 0.277834 -0.318248 17 1 0 1.499872 0.511047 -1.367497 18 6 0 1.994170 1.290033 0.588477 19 1 0 2.870107 1.728999 0.122875 20 1 0 2.297721 0.831886 1.528587 21 6 0 0.894538 2.298869 0.879669 22 1 0 1.039765 2.849594 1.802170 23 8 0 -0.103879 0.445908 -0.111876 24 1 0 -0.986872 -1.781434 0.685030 25 1 0 -0.309945 0.895327 1.890084 26 8 0 -2.974269 0.525862 -0.541550 27 6 0 -4.432436 -1.100944 -1.541882 28 1 0 -4.592733 -2.169707 -1.683659 29 1 0 -5.325368 -0.674459 -1.088807 30 1 0 -4.277484 -0.636173 -2.515786 31 6 0 -4.171513 1.737815 1.157071 32 1 0 -4.987583 1.017325 1.103548 33 1 0 -4.120921 2.125097 2.174761 34 1 0 -4.392192 2.563722 0.479515 35 8 0 -1.990486 -2.939771 -0.989044 36 17 0 0.812879 3.539986 -0.431037 37 1 0 0.744613 -3.066411 -0.749948 38 35 0 1.714972 -1.788651 1.710288 39 1 0 -1.626511 -3.403201 -1.753540 40 8 0 4.347562 -0.064375 -1.474838 41 6 0 4.020193 0.760129 -2.579983 42 1 0 3.268937 0.231126 -3.163517 43 1 0 3.602537 1.719761 -2.261053 44 1 0 4.886825 0.947606 -3.217416 45 1 0 5.028660 0.366431 -0.958966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510705 0.000000 3 H 2.152961 1.089842 0.000000 4 H 2.105225 1.091380 1.758591 0.000000 5 C 2.541821 1.523461 2.137219 2.145493 0.000000 6 H 2.625916 2.148808 3.020693 2.625771 1.095003 7 C 3.992227 3.583802 3.832284 4.481510 2.422572 8 H 4.133588 3.791193 4.304031 4.531787 2.468412 9 C 3.963767 4.082125 4.278840 5.103185 3.367049 10 H 4.379030 4.469305 4.406944 5.545902 3.952826 11 C 3.404743 4.030911 4.446180 4.979371 3.637311 12 C 3.971091 4.934447 5.233145 5.873128 4.889716 13 H 4.411690 5.253232 5.331028 6.262966 5.268686 14 C 3.440962 4.743201 5.103417 5.526707 5.110997 15 H 4.344811 5.686387 5.954156 6.449248 6.150091 16 C 2.351619 3.653737 3.856122 4.418454 4.375416 17 H 3.074252 4.143456 4.062030 4.980577 4.888784 18 C 2.364587 3.775087 4.040714 4.202880 4.861406 19 H 3.326883 4.623535 4.707430 5.015370 5.802413 20 H 2.771229 4.249536 4.735490 4.540657 5.218077 21 C 1.524226 2.604413 2.851770 2.837328 3.948366 22 H 2.181242 3.030664 3.407159 2.860713 4.404313 23 O 1.434606 2.433139 2.739791 3.345299 2.962027 24 H 3.265163 3.911020 4.567283 4.705906 3.420122 25 H 1.097171 2.135055 3.049044 2.413711 2.789934 26 O 3.137872 2.387440 2.481554 3.303194 1.429636 27 C 5.394413 4.776346 4.815696 5.623262 3.546933 28 H 6.137305 5.683048 5.799927 6.541747 4.426010 29 H 5.762885 4.908730 4.973731 5.598997 3.552285 30 H 5.611214 4.970110 4.770543 5.875056 3.970035 31 C 3.848993 2.527168 2.910174 2.608876 1.517997 32 H 4.664137 3.470088 3.846025 3.656090 2.154994 33 H 4.043128 2.806022 3.374539 2.464268 2.157416 34 H 4.232703 2.756147 2.730047 2.817695 2.153758 35 O 5.029288 5.309669 5.650564 6.261790 4.473003 36 Cl 2.775173 3.146830 2.718347 3.405728 4.580970 37 H 4.901740 5.879503 6.254938 6.782066 5.699992 38 Br 3.885395 5.232398 5.921939 5.758160 5.479947 39 H 5.655210 6.018890 6.254784 7.017563 5.290460 40 O 5.470795 6.787482 6.790624 7.439516 7.634926 41 C 5.633096 6.749658 6.525269 7.446212 7.659051 42 H 5.579936 6.590446 6.318971 7.406556 7.332028 43 H 5.079437 6.111055 5.814273 6.728125 7.166671 44 H 6.686460 7.773822 7.492291 8.445049 8.713811 45 H 5.787162 7.146764 7.185259 7.684473 8.106886 6 7 8 9 10 6 H 0.000000 7 C 2.475661 0.000000 8 H 2.081206 1.094554 0.000000 9 C 3.290412 1.519121 2.129506 0.000000 10 H 4.113859 2.193848 3.063515 1.086224 0.000000 11 C 3.271185 2.581207 2.738303 1.453375 2.163802 12 C 4.586172 3.966622 4.222520 2.605514 2.815116 13 H 5.169022 4.178276 4.676878 2.722422 2.489395 14 C 4.800153 4.893401 5.068556 3.768256 4.003505 15 H 5.878832 5.864563 6.093447 4.631162 4.707087 16 C 4.336103 4.688440 5.020176 3.841724 3.951411 17 H 5.033526 4.981610 5.512240 4.025058 3.831770 18 C 4.830908 5.785040 6.002991 5.182029 5.366060 19 H 5.861949 6.673779 6.981028 5.980733 6.015009 20 H 4.972915 6.179411 6.213877 5.594147 5.942088 21 C 4.120874 5.413734 5.636812 5.203977 5.433221 22 H 4.506292 6.161449 6.256289 6.094024 6.414455 23 O 3.002635 3.432296 3.770808 2.920269 3.203231 24 H 2.756770 2.774624 2.509315 2.165755 3.094759 25 H 2.449464 4.246991 4.103485 4.262153 4.888151 26 O 2.064644 1.404433 2.064919 2.348335 2.722647 27 C 3.771631 1.515759 2.146150 2.499298 2.734649 28 H 4.447638 2.158684 2.501600 2.732884 3.004385 29 H 3.833184 2.142111 2.458246 3.440893 3.758967 30 H 4.412401 2.152018 3.053558 2.771318 2.567159 31 C 2.141066 3.288311 3.219153 4.566716 5.108824 32 H 2.488061 3.099037 2.886088 4.549383 5.149740 33 H 2.468468 4.192488 3.933718 5.399464 6.023951 34 H 3.050580 3.774781 3.971618 5.013518 5.350546 35 O 4.104935 2.457868 2.561772 1.462087 2.131336 36 Cl 5.125635 5.976663 6.467099 5.814026 5.736385 37 H 5.254463 4.558481 4.661924 3.184659 3.473112 38 Br 4.827103 5.563183 5.340339 4.726705 5.322112 39 H 5.001195 3.216363 3.479510 2.014873 2.232092 40 O 7.597655 7.670559 8.072968 6.498562 6.300896 41 C 7.818636 7.681888 8.253774 6.559467 6.156239 42 H 7.518488 7.060287 7.705422 5.864603 5.349772 43 H 7.423335 7.483408 8.072549 6.531802 6.152784 44 H 8.901287 8.709471 9.311884 7.564104 7.094855 45 H 8.051260 8.360909 8.709171 7.262194 7.126954 11 12 13 14 15 11 C 0.000000 12 C 1.489573 0.000000 13 H 2.134653 1.090487 0.000000 14 C 2.494659 1.528093 2.143991 0.000000 15 H 3.431678 2.158417 2.450263 1.084727 0.000000 16 C 2.896830 2.471732 2.726735 1.518246 2.146615 17 H 3.349201 2.730020 2.532361 2.095178 2.353259 18 C 4.214593 3.891861 4.227533 2.626105 3.004042 19 H 5.057904 4.512666 4.667868 3.196050 3.229421 20 H 4.442437 4.121072 4.676932 2.727762 3.090926 21 C 4.527029 4.668227 4.984308 3.720630 4.335711 22 H 5.375298 5.575396 5.986945 4.536762 5.123509 23 O 2.275845 2.654469 2.987367 2.382809 3.313324 24 H 1.082009 2.215996 3.094908 2.802218 3.819451 25 H 3.484372 4.112409 4.784389 3.509970 4.457535 26 O 3.105489 4.352349 4.499928 4.921694 5.901582 27 C 3.846999 5.103840 5.111359 6.208300 7.105227 28 H 4.024596 5.204436 5.229614 6.469470 7.316762 29 H 4.680081 6.026279 6.106617 7.026307 7.976028 30 H 4.205498 5.271680 5.056364 6.374479 7.187923 31 C 5.044695 6.364475 6.712985 6.625857 7.666518 32 H 5.196024 6.617176 6.975190 7.083063 8.141881 33 H 5.664663 6.949506 7.405922 7.033046 8.077391 34 H 5.631658 6.868659 7.068193 7.121128 8.112365 35 O 1.814555 2.708026 3.011633 4.092685 4.855383 36 Cl 5.486604 5.570132 5.545312 4.814223 5.266964 37 H 2.106030 1.089759 1.768533 2.144890 2.491539 38 Br 3.282416 2.863793 3.834260 1.965558 2.479361 39 H 2.334282 2.724834 2.772228 4.234601 4.818039 40 O 5.524223 4.304153 4.139033 3.232630 2.383627 41 C 5.853380 4.745983 4.296079 3.929865 3.279865 42 H 5.305484 4.187319 3.542828 3.710997 3.138366 43 H 5.893917 5.005406 4.615414 4.105209 3.695818 44 H 6.896445 5.737225 5.224151 4.961211 4.216940 45 H 6.224416 5.068570 5.011797 3.834588 3.035011 16 17 18 19 20 16 C 0.000000 17 H 1.092951 0.000000 18 C 1.525142 2.162634 0.000000 19 H 2.181748 2.362660 1.084777 0.000000 20 H 2.170164 3.021061 1.088968 1.763084 0.000000 21 C 2.384419 2.934705 1.520438 2.190972 2.131210 22 H 3.343470 3.965765 2.194577 2.725053 2.393418 23 O 1.430664 2.037853 2.367456 3.247464 2.933902 24 H 3.238089 3.956290 4.281336 5.245517 4.281306 25 H 2.802817 3.746324 2.675615 3.732394 2.633368 26 O 4.289083 4.549763 5.152310 6.003810 5.672125 27 C 6.023279 6.149894 7.180283 8.006693 7.645824 28 H 6.526902 6.663800 7.779441 8.611473 8.173521 29 H 6.739445 6.933036 7.761968 8.626157 8.199470 30 H 6.065733 6.001043 7.258124 7.977759 7.857829 31 C 5.853664 6.327955 6.208015 7.117166 6.542914 32 H 6.490363 6.960564 7.006035 7.950565 7.300047 33 H 6.247679 6.837109 6.372438 7.296684 6.579430 34 H 6.187356 6.507023 6.513046 7.318807 6.989617 35 O 4.652114 4.922800 6.021403 6.830749 6.241200 36 Cl 3.300516 3.243977 2.738091 2.796189 3.657689 37 H 3.417720 3.708097 4.725609 5.317471 4.774996 38 Br 2.925067 3.848069 3.288572 4.028409 2.690692 39 H 4.917840 5.024404 6.373447 7.076722 6.641380 40 O 3.275883 2.907227 3.410300 2.819885 3.745090 41 C 3.568986 2.807878 3.797987 3.093033 4.455605 42 H 3.459382 2.536461 4.101679 3.633602 4.829080 43 H 3.338711 2.584692 3.300202 2.493923 4.105148 44 H 4.658981 3.883843 4.792654 3.979356 5.407532 45 H 3.782563 3.555300 3.529271 2.772423 3.723251 21 22 23 24 25 21 C 0.000000 22 H 1.084158 0.000000 23 O 2.326684 3.278597 0.000000 24 H 4.497383 5.177034 2.525032 0.000000 25 H 2.107521 2.376680 2.062107 3.012546 0.000000 26 O 4.486768 5.196655 2.903473 3.282965 3.626013 27 C 6.767517 7.532225 4.813946 4.158619 5.723497 28 H 7.526551 8.310802 5.427869 4.331706 6.364617 29 H 7.169575 7.828896 5.428956 4.816060 6.040901 30 H 6.847875 7.685601 4.936463 4.731276 6.123606 31 C 5.104567 5.367460 4.452516 4.769683 4.019802 32 H 6.024269 6.338312 5.065011 4.900397 4.744873 33 H 5.182884 5.224595 4.917826 5.225183 4.014588 34 H 5.308463 5.597972 4.819181 5.524384 4.630118 35 O 6.265684 7.105634 3.973856 2.269693 5.081493 36 Cl 1.806928 2.348474 3.242781 5.727322 3.693583 37 H 5.609309 6.449770 3.669259 2.590052 4.876190 38 Br 4.250983 4.688034 3.409069 2.889838 3.366950 39 H 6.767797 7.671346 4.452989 2.997648 5.786769 40 O 4.801249 5.492861 4.683308 6.005789 5.825470 41 C 4.909850 5.696673 4.816457 6.495425 6.224939 42 H 5.124518 6.040168 4.553518 6.080594 6.228037 43 H 4.187213 4.934988 4.469808 6.480775 5.763605 44 H 5.877957 6.604065 5.899424 7.561552 7.286680 45 H 4.919945 5.449886 5.202580 6.595656 6.074333 26 27 28 29 30 26 O 0.000000 27 C 2.402793 0.000000 28 H 3.345136 1.089977 0.000000 29 H 2.695909 1.088345 1.768154 0.000000 30 H 2.635584 1.090189 1.773005 1.770818 0.000000 31 C 2.405731 3.925683 4.849320 3.492051 4.374578 32 H 2.646000 3.434174 4.252247 2.789741 4.042014 33 H 3.354208 4.931310 5.792698 4.465320 5.445214 34 H 2.684391 4.185385 5.208156 3.717024 4.384554 35 O 3.630247 3.106450 2.801282 4.032745 3.587181 36 Cl 4.841451 7.091230 7.961803 7.474777 6.906394 37 H 5.174741 5.593930 5.492100 6.533064 5.851983 38 Br 5.693568 6.988574 7.172950 7.657855 7.422765 39 H 4.326998 3.635712 3.213233 4.644291 3.907060 40 O 7.404634 8.841229 9.187214 9.699834 8.706431 41 C 7.289210 8.717120 9.141654 9.571894 8.414584 42 H 6.777846 7.982183 8.352236 8.887439 7.623663 43 H 6.901917 8.546015 9.089764 9.317400 8.228612 44 H 8.314742 9.687755 10.096142 10.557034 9.326586 45 H 8.015394 9.591941 9.976392 10.407027 9.488584 31 32 33 34 35 31 C 0.000000 32 H 1.089927 0.000000 33 H 1.090064 1.767982 0.000000 34 H 1.090827 1.770665 1.771959 0.000000 35 O 5.589500 5.387034 6.340450 6.181690 0.000000 36 Cl 5.532999 6.508773 5.756256 5.373543 7.082194 37 H 7.133415 7.278078 7.692795 7.719893 2.748449 38 Br 6.884237 7.291493 7.042074 7.599698 4.726720 39 H 6.432631 6.245062 7.226044 6.945481 0.965246 40 O 9.096674 9.744899 9.477793 9.333257 6.976728 41 C 9.056793 9.735223 9.526199 9.131358 7.235233 42 H 8.734867 9.327168 9.310979 8.798044 6.514940 43 H 8.492335 9.252249 8.915859 8.493449 7.389935 44 H 10.090296 10.778660 10.564163 10.118265 8.208212 45 H 9.539471 10.247085 9.829954 9.780070 7.758884 36 37 38 39 40 36 Cl 0.000000 37 H 6.614442 0.000000 38 Br 5.813210 2.937180 0.000000 39 H 7.477131 2.596701 5.076454 0.000000 40 O 5.155086 4.745411 4.477576 6.849451 0.000000 41 C 4.757355 5.359184 5.496976 7.064106 1.417153 42 H 4.944413 4.803256 5.499843 6.257937 2.025435 43 H 3.800574 5.775691 5.625247 7.337933 2.087184 44 H 5.575067 6.273647 6.467613 7.968438 2.086022 45 H 5.303109 5.493737 4.769678 7.689784 0.956877 41 42 43 44 45 41 C 0.000000 42 H 1.088458 0.000000 43 H 1.094097 1.772503 0.000000 44 H 1.092026 1.770257 1.777709 0.000000 45 H 1.949283 2.824001 2.358127 2.336339 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.337349 1.402054 -0.925203 2 6 0 1.689720 2.057831 -0.772624 3 1 0 1.733055 2.643275 0.145599 4 1 0 1.802489 2.750633 -1.608338 5 6 0 2.853709 1.074958 -0.777560 6 1 0 2.637764 0.264490 -1.481507 7 6 0 3.237353 -0.845335 0.648676 8 1 0 3.421497 -1.286340 -0.336035 9 6 0 1.988293 -1.489072 1.225895 10 1 0 1.798655 -1.221913 2.261532 11 6 0 0.815043 -1.699978 0.394448 12 6 0 -0.546960 -2.003720 0.915519 13 1 0 -0.611295 -1.778992 1.980658 14 6 0 -1.620201 -1.203732 0.178470 15 1 0 -2.599061 -1.416674 0.594549 16 6 0 -1.304012 0.273960 0.325177 17 1 0 -1.500351 0.513101 1.373415 18 6 0 -1.999608 1.279777 -0.586160 19 1 0 -2.875263 1.720240 -0.121441 20 1 0 -2.304341 0.815634 -1.522941 21 6 0 -0.902006 2.288443 -0.885487 22 1 0 -1.049837 2.833485 -1.810945 23 8 0 0.101026 0.442820 0.115044 24 1 0 0.985668 -1.787937 -0.670396 25 1 0 0.302516 0.880665 -1.889944 26 8 0 2.972135 0.529427 0.538582 27 6 0 4.434607 -1.089336 1.545655 28 1 0 4.596725 -2.157009 1.693442 29 1 0 5.326033 -0.664265 1.088304 30 1 0 4.280896 -0.619025 2.517093 31 6 0 4.164295 1.733008 -1.169542 32 1 0 4.981507 1.014016 -1.113361 33 1 0 4.111148 2.114181 -2.189406 34 1 0 4.385110 2.563230 -0.497324 35 8 0 1.994233 -2.934899 1.008527 36 17 0 -0.819568 3.537419 0.417683 37 1 0 -0.741144 -3.066868 0.775574 38 35 0 -1.718169 -1.805096 -1.690268 39 1 0 1.632429 -3.394312 1.776471 40 8 0 -4.346991 -0.065750 1.489772 41 6 0 -4.018645 0.765755 2.589368 42 1 0 -3.265484 0.241294 3.174542 43 1 0 -3.603001 1.724077 2.263938 44 1 0 -4.884295 0.955764 3.227386 45 1 0 -5.029722 0.361016 0.972700 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2743109 0.1910873 0.1495426 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2471.6890965738 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2471.6454444033 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.42D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000613 0.000171 0.000058 Ang= -0.07 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25404300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 2886. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 363 227. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 2886. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1955 194. Error on total polarization charges = 0.01650 SCF Done: E(RwB97XD) = -3883.72254027 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001248 0.000002060 -0.000003392 2 6 -0.000001462 0.000001324 -0.000006522 3 1 -0.000000207 -0.000000292 -0.000002286 4 1 -0.000001928 0.000002523 -0.000002001 5 6 -0.000000256 -0.000000080 -0.000002839 6 1 -0.000000742 -0.000002285 0.000000945 7 6 0.000002314 -0.000004460 0.000003070 8 1 0.000000870 -0.000001098 0.000003570 9 6 0.000003143 -0.000005048 0.000004097 10 1 0.000001236 -0.000003767 0.000000637 11 6 0.000001144 0.000000638 0.000004125 12 6 0.000002045 0.000000717 0.000004886 13 1 0.000000921 -0.000000080 -0.000002295 14 6 0.000001766 0.000002252 0.000002182 15 1 0.000003790 0.000002383 -0.000000552 16 6 -0.000001476 0.000004432 0.000000151 17 1 0.000005650 0.000001379 -0.000004543 18 6 -0.000000180 0.000005065 -0.000000912 19 1 -0.000005388 0.000003291 0.000000389 20 1 -0.000001070 0.000003540 -0.000000879 21 6 -0.000001845 0.000004483 -0.000005528 22 1 -0.000001317 0.000002667 -0.000002284 23 8 -0.000001721 0.000001809 0.000000928 24 1 0.000001381 0.000001688 0.000003759 25 1 -0.000000209 0.000001574 -0.000001122 26 8 0.000001569 -0.000004944 -0.000001779 27 6 0.000000318 -0.000010539 0.000003770 28 1 0.000000034 -0.000004876 0.000002674 29 1 -0.000000391 -0.000004070 0.000002920 30 1 0.000000844 -0.000005015 0.000000471 31 6 -0.000002384 -0.000001169 -0.000003687 32 1 -0.000001665 -0.000002230 -0.000001879 33 1 -0.000002735 0.000002930 0.000000462 34 1 -0.000001765 0.000002925 -0.000005413 35 8 0.000003714 -0.000003448 0.000010770 36 17 -0.000007062 0.000000927 -0.000013403 37 1 0.000003049 -0.000002267 0.000002665 38 35 0.000006645 0.000017696 0.000013097 39 1 0.000002921 -0.000001982 0.000002744 40 8 0.000057118 0.000041980 0.000021980 41 6 0.000010634 -0.000014157 0.000067584 42 1 -0.000061248 -0.000053988 -0.000039531 43 1 -0.000024409 0.000033906 0.000029925 44 1 0.000073780 0.000012391 -0.000047664 45 1 -0.000064181 -0.000028786 -0.000039287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073780 RMS 0.000016655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 16 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03261 0.00006 0.00013 0.00024 0.00060 Eigenvalues --- 0.00087 0.00120 0.00128 0.00152 0.00191 Eigenvalues --- 0.00204 0.00229 0.00242 0.00253 0.00383 Eigenvalues --- 0.00508 0.00613 0.00793 0.00898 0.01078 Eigenvalues --- 0.01149 0.01195 0.01408 0.01623 0.01829 Eigenvalues --- 0.02029 0.02309 0.02349 0.02512 0.02843 Eigenvalues --- 0.03200 0.03290 0.03571 0.04016 0.04159 Eigenvalues --- 0.04386 0.04545 0.04907 0.04948 0.04996 Eigenvalues --- 0.05191 0.05258 0.05397 0.05594 0.05871 Eigenvalues --- 0.05993 0.06149 0.06268 0.06426 0.06489 Eigenvalues --- 0.06758 0.07216 0.07470 0.07805 0.08814 Eigenvalues --- 0.08989 0.09494 0.09548 0.09759 0.10353 Eigenvalues --- 0.10514 0.10760 0.10856 0.11347 0.11554 Eigenvalues --- 0.12578 0.12962 0.13607 0.13642 0.13873 Eigenvalues --- 0.13997 0.14735 0.15736 0.16810 0.17420 Eigenvalues --- 0.17581 0.18388 0.18854 0.19290 0.19406 Eigenvalues --- 0.21103 0.22461 0.24358 0.25684 0.25886 Eigenvalues --- 0.27265 0.30589 0.31901 0.34784 0.36286 Eigenvalues --- 0.36901 0.40009 0.43897 0.45195 0.48186 Eigenvalues --- 0.51292 0.52767 0.56140 0.58340 0.60025 Eigenvalues --- 0.64022 0.67027 0.67831 0.69321 0.72375 Eigenvalues --- 0.74631 0.75193 0.76043 0.76636 0.78403 Eigenvalues --- 0.80193 0.81391 0.82582 0.83367 0.84334 Eigenvalues --- 0.84839 0.85936 0.86303 0.86916 0.87233 Eigenvalues --- 0.88000 0.89484 0.91522 0.93515 0.93843 Eigenvalues --- 0.94885 1.09600 1.10413 1.15463 Eigenvectors required to have negative eigenvalues: Y11 X35 Z35 X11 Y9 1 0.62734 -0.43423 -0.21466 0.21208 -0.19190 X37 Y23 Y24 Y12 X39 1 -0.18431 -0.18300 0.17993 0.14048 -0.13434 RFO step: Lambda0=6.794731444D-12 Lambda=-5.77157961D-07. Linear search not attempted -- option 19 set. TrRot= 0.000455 -0.000228 -0.000045 1.593953 -0.000213 -1.593975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.64935 0.00000 0.00000 -0.00079 -0.00027 -0.64962 Y1 2.66630 0.00000 0.00000 -0.00029 -0.00087 2.66543 Z1 1.74271 0.00000 0.00000 0.00077 0.00129 1.74401 X2 -3.20616 0.00000 0.00000 -0.00025 0.00030 -3.20587 Y2 3.90012 0.00000 0.00000 0.00056 0.00010 3.90021 Z2 1.44203 -0.00001 0.00000 -0.00069 0.00011 1.44214 X3 -3.28622 0.00000 0.00000 0.00118 0.00174 -3.28448 Y3 4.99603 0.00000 0.00000 0.00019 0.00010 4.99613 Z3 -0.29984 0.00000 0.00000 -0.00100 0.00004 -0.29980 X4 -3.42425 0.00000 0.00000 -0.00038 0.00020 -3.42405 Y4 5.21834 0.00000 0.00000 0.00112 0.00033 5.21867 Z4 3.01310 0.00000 0.00000 -0.00115 -0.00007 3.01303 X5 -5.40314 0.00000 0.00000 -0.00148 -0.00097 -5.40411 Y5 2.03967 0.00000 0.00000 0.00202 0.00160 2.04127 Z5 1.45805 0.00000 0.00000 -0.00114 -0.00072 1.45733 X6 -4.99549 0.00000 0.00000 -0.00413 -0.00365 -4.99914 Y6 0.51660 0.00000 0.00000 0.00326 0.00255 0.51915 Z6 2.79816 0.00000 0.00000 0.00110 0.00119 2.79935 X7 -6.11761 0.00000 0.00000 0.00136 0.00178 -6.11584 Y7 -1.60610 0.00000 0.00000 -0.00115 -0.00098 -1.60708 Z7 -1.21702 0.00000 0.00000 0.00198 0.00162 -1.21539 X8 -6.46807 0.00000 0.00000 0.00462 0.00502 -6.46304 Y8 -2.42894 0.00000 0.00000 -0.00033 -0.00056 -2.42950 Z8 0.64804 0.00000 0.00000 0.00297 0.00243 0.65047 X9 -3.75335 0.00000 0.00000 0.00079 0.00117 -3.75218 Y9 -2.82561 -0.00001 0.00000 0.00014 0.00048 -2.82513 Z9 -2.29594 0.00000 0.00000 -0.00059 -0.00121 -2.29716 X10 -3.39185 0.00000 0.00000 -0.00079 -0.00041 -3.39226 Y10 -2.33184 0.00000 0.00000 0.00130 0.00205 -2.32979 Z10 -4.25526 0.00000 0.00000 -0.00060 -0.00113 -4.25639 X11 -1.53876 0.00000 0.00000 0.00192 0.00230 -1.53646 Y11 -3.21166 0.00000 0.00000 0.00040 0.00036 -3.21130 Z11 -0.71806 0.00000 0.00000 -0.00214 -0.00286 -0.72092 X12 1.03781 0.00000 0.00000 0.00175 0.00212 1.03992 Y12 -3.78775 0.00000 0.00000 0.00249 0.00260 -3.78515 Z12 -1.69427 0.00000 0.00000 -0.00375 -0.00461 -1.69888 X13 1.16274 0.00000 0.00000 0.00094 0.00130 1.16405 Y13 -3.37483 0.00000 0.00000 0.00518 0.00572 -3.36911 Z13 -3.70933 0.00000 0.00000 -0.00330 -0.00407 -3.71339 X14 3.06103 0.00000 0.00000 0.00146 0.00187 3.06289 Y14 -2.26485 0.00000 0.00000 0.00154 0.00131 -2.26354 Z14 -0.30646 0.00000 0.00000 -0.00231 -0.00285 -0.30931 X15 4.91292 0.00000 0.00000 0.00158 0.00197 4.91489 Y15 -2.66923 0.00000 0.00000 0.00298 0.00287 -2.66635 Z15 -1.08670 0.00000 0.00000 -0.00285 -0.00349 -1.09019 X16 2.46007 0.00000 0.00000 0.00063 0.00110 2.46116 Y16 0.52503 0.00000 0.00000 0.00170 0.00154 0.52657 Z16 -0.60140 0.00000 0.00000 0.00054 0.00059 -0.60081 X17 2.83435 0.00001 0.00000 0.00103 0.00150 2.83584 Y17 0.96574 0.00000 0.00000 0.00373 0.00399 0.96973 Z17 -2.58420 0.00000 0.00000 0.00102 0.00116 -2.58303 X18 3.76843 0.00000 0.00000 -0.00029 0.00022 3.76865 Y18 2.43781 0.00001 0.00000 0.00028 -0.00027 2.43754 Z18 1.11206 0.00000 0.00000 0.00279 0.00324 1.11530 X19 5.42372 -0.00001 0.00000 0.00006 0.00059 5.42430 Y19 3.26734 0.00000 0.00000 0.00124 0.00084 3.26817 Z19 0.23220 0.00000 0.00000 0.00429 0.00492 0.23712 X20 4.34206 0.00000 0.00000 -0.00108 -0.00058 4.34148 Y20 1.57204 0.00000 0.00000 -0.00123 -0.00217 1.56987 Z20 2.88861 0.00000 0.00000 0.00232 0.00259 2.89120 X21 1.69043 0.00000 0.00000 -0.00063 -0.00007 1.69036 Y21 4.34423 0.00000 0.00000 -0.00029 -0.00091 4.34332 Z21 1.66233 -0.00001 0.00000 0.00340 0.00427 1.66660 X22 1.96487 0.00000 0.00000 -0.00157 -0.00097 1.96390 Y22 5.38495 0.00000 0.00000 -0.00187 -0.00287 5.38209 Z22 3.40561 0.00000 0.00000 0.00450 0.00559 3.41120 X23 -0.19630 0.00000 0.00000 0.00047 0.00094 -0.19536 Y23 0.84264 0.00000 0.00000 0.00062 0.00044 0.84309 Z23 -0.21141 0.00000 0.00000 0.00019 0.00032 -0.21109 X24 -1.86492 0.00000 0.00000 0.00293 0.00331 -1.86161 Y24 -3.36642 0.00000 0.00000 -0.00081 -0.00127 -3.36769 Z24 1.29452 0.00000 0.00000 -0.00204 -0.00279 1.29172 X25 -0.58571 0.00000 0.00000 -0.00229 -0.00178 -0.58749 Y25 1.69192 0.00000 0.00000 -0.00124 -0.00221 1.68971 Z25 3.57174 0.00000 0.00000 0.00031 0.00063 3.57237 X26 -5.62055 0.00000 0.00000 0.00047 0.00094 -5.61961 Y26 0.99374 0.00000 0.00000 -0.00080 -0.00069 0.99305 Z26 -1.02338 0.00000 0.00000 -0.00010 0.00009 -1.02329 X27 -8.37609 0.00000 0.00000 -0.00088 -0.00049 -8.37658 Y27 -2.08048 -0.00001 0.00000 -0.00368 -0.00310 -2.08359 Z27 -2.91374 0.00000 0.00000 0.00562 0.00517 -2.90856 X28 -8.67901 0.00000 0.00000 0.00006 0.00041 -8.67860 Y28 -4.10015 0.00000 0.00000 -0.00405 -0.00341 -4.10356 Z28 -3.18165 0.00000 0.00000 0.00733 0.00646 -3.17520 X29 -10.06349 0.00000 0.00000 -0.00016 0.00026 -10.06323 Y29 -1.27454 0.00000 0.00000 -0.00435 -0.00392 -1.27846 Z29 -2.05755 0.00000 0.00000 0.00773 0.00746 -2.05009 X30 -8.08327 0.00000 0.00000 -0.00427 -0.00387 -8.08714 Y30 -1.20219 -0.00001 0.00000 -0.00459 -0.00362 -1.20582 Z30 -4.75415 0.00000 0.00000 0.00464 0.00438 -4.74977 X31 -7.88302 0.00000 0.00000 -0.00137 -0.00083 -7.88385 Y31 3.28400 0.00000 0.00000 0.00502 0.00450 3.28849 Z31 2.18655 0.00000 0.00000 -0.00570 -0.00501 2.18154 X32 -9.42517 0.00000 0.00000 -0.00240 -0.00190 -9.42706 Y32 1.92246 0.00000 0.00000 0.00622 0.00576 1.92823 Z32 2.08540 0.00000 0.00000 -0.00604 -0.00562 2.07978 X33 -7.78741 0.00000 0.00000 -0.00325 -0.00268 -7.79010 Y33 4.01585 0.00000 0.00000 0.00740 0.00647 4.02232 Z33 4.10970 0.00000 0.00000 -0.00650 -0.00565 4.10405 X34 -8.30004 0.00000 0.00000 0.00159 0.00216 -8.29788 Y34 4.84473 0.00000 0.00000 0.00379 0.00356 4.84829 Z34 0.90615 -0.00001 0.00000 -0.00821 -0.00718 0.89897 X35 -3.76147 0.00000 0.00000 0.00222 0.00254 -3.75893 Y35 -5.55536 0.00000 0.00000 -0.00007 0.00018 -5.55518 Z35 -1.86902 0.00001 0.00000 -0.00199 -0.00320 -1.87222 X36 1.53612 -0.00001 0.00000 0.00082 0.00142 1.53754 Y36 6.68960 0.00000 0.00000 0.00202 0.00193 6.69153 Z36 -0.81454 -0.00001 0.00000 0.00548 0.00685 -0.80769 X37 1.40712 0.00000 0.00000 0.00271 0.00303 1.41015 Y37 -5.79468 0.00000 0.00000 0.00224 0.00229 -5.79239 Z37 -1.41720 0.00000 0.00000 -0.00652 -0.00780 -1.42500 X38 3.24083 0.00001 0.00000 0.00222 0.00262 3.24344 Y38 -3.38006 0.00002 0.00000 -0.00211 -0.00310 -3.38316 Z38 3.23198 0.00001 0.00000 -0.00345 -0.00423 3.22774 X39 -3.07366 0.00000 0.00000 0.00152 0.00182 -3.07184 Y39 -6.43112 0.00000 0.00000 0.00101 0.00156 -6.42956 Z39 -3.31371 0.00000 0.00000 -0.00301 -0.00441 -3.31812 X40 8.21570 0.00006 0.00000 0.00318 0.00362 8.21932 Y40 -0.12165 0.00004 0.00000 -0.00059 -0.00041 -0.12206 Z40 -2.78704 0.00002 0.00000 0.00286 0.00275 -2.78429 X41 7.59706 0.00001 0.00000 -0.00533 -0.00487 7.59219 Y41 1.43644 -0.00001 0.00000 -0.00715 -0.00651 1.42993 Z41 -4.87546 0.00007 0.00000 0.00041 0.00063 -4.87483 X42 6.17740 -0.00006 0.00000 -0.00061 -0.00017 6.17722 Y42 0.43676 -0.00005 0.00000 -0.01710 -0.01619 0.42057 Z42 -5.97818 -0.00004 0.00000 0.00196 0.00197 -5.97621 X43 6.80781 -0.00002 0.00000 -0.01514 -0.01463 6.79317 Y43 3.24988 0.00003 0.00000 -0.01004 -0.00951 3.24037 Z43 -4.27277 0.00003 0.00000 -0.00180 -0.00119 -4.27396 X44 9.23476 0.00007 0.00000 -0.00674 -0.00627 9.22849 Y44 1.79072 0.00001 0.00000 -0.00004 0.00082 1.79153 Z44 -6.08004 -0.00005 0.00000 -0.00063 -0.00034 -6.08037 X45 9.50279 -0.00006 0.00000 -0.00229 -0.00182 9.50097 Y45 0.69245 -0.00003 0.00000 0.00868 0.00863 0.70108 Z45 -1.81218 -0.00004 0.00000 0.00262 0.00268 -1.80951 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.016191 0.001800 NO RMS Displacement 0.003688 0.001200 NO Predicted change in Energy=-1.293693D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343766 1.410483 0.922888 2 6 0 -1.696472 2.063904 0.763148 3 1 0 -1.738070 2.643840 -0.158648 4 1 0 -1.811927 2.761600 1.594427 5 6 0 -2.859731 1.080195 0.771184 6 1 0 -2.645431 0.274724 1.481352 7 6 0 -3.236361 -0.850428 -0.643158 8 1 0 -3.420096 -1.285634 0.344214 9 6 0 -1.985566 -1.494995 -1.215604 10 1 0 -1.795109 -1.232870 -2.252386 11 6 0 -0.813059 -1.699346 -0.381493 12 6 0 0.550304 -2.003015 -0.899007 13 1 0 0.615986 -1.782856 -1.965044 14 6 0 1.620813 -1.197813 -0.163679 15 1 0 2.600848 -1.410974 -0.576904 16 6 0 1.302390 0.278650 -0.317935 17 1 0 1.500663 0.513158 -1.366882 18 6 0 1.994286 1.289889 0.590192 19 1 0 2.870417 1.729443 0.125476 20 1 0 2.297414 0.830738 1.529958 21 6 0 0.894502 2.298387 0.881928 22 1 0 1.039249 2.848077 1.805127 23 8 0 -0.103381 0.446142 -0.111705 24 1 0 -0.985119 -1.782104 0.683551 25 1 0 -0.310885 0.894155 1.890419 26 8 0 -2.973772 0.525498 -0.541503 27 6 0 -4.432694 -1.102586 -1.539144 28 1 0 -4.592519 -2.171512 -1.680241 29 1 0 -5.325230 -0.676534 -1.084861 30 1 0 -4.279531 -0.638091 -2.513470 31 6 0 -4.171954 1.740197 1.154421 32 1 0 -4.988586 1.020373 1.100572 33 1 0 -4.122341 2.128521 2.171771 34 1 0 -4.391048 2.565605 0.475716 35 8 0 -1.989142 -2.939674 -0.990738 36 17 0 0.813633 3.541005 -0.427410 37 1 0 0.746217 -3.065200 -0.754077 38 35 0 1.716357 -1.790289 1.708047 39 1 0 -1.625549 -3.402375 -1.755871 40 8 0 4.349478 -0.064592 -1.473382 41 6 0 4.017614 0.756686 -2.579650 42 1 0 3.268847 0.222557 -3.162475 43 1 0 3.594793 1.714729 -2.261684 44 1 0 4.883506 0.948039 -3.217595 45 1 0 5.027695 0.370997 -0.957550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510725 0.000000 3 H 2.152900 1.089846 0.000000 4 H 2.105227 1.091391 1.758577 0.000000 5 C 2.542083 1.523457 2.137217 2.145402 0.000000 6 H 2.626689 2.148839 3.020864 2.625275 1.095010 7 C 3.991407 3.583614 3.832693 4.481356 2.422709 8 H 4.131309 3.790223 4.303818 4.530932 2.468493 9 C 3.963642 4.082254 4.278828 5.103433 3.367951 10 H 4.379050 4.468992 4.406345 5.545633 3.952931 11 C 3.404803 4.031461 4.446187 4.980165 3.639146 12 C 3.971226 4.934632 5.232405 5.873578 4.891223 13 H 4.411201 5.252433 5.329192 6.262322 5.269214 14 C 3.441425 4.743646 5.102981 5.527349 5.112588 15 H 4.345198 5.686605 5.953375 6.449623 6.151519 16 C 2.351705 3.653634 3.855372 4.418273 4.376289 17 H 3.074111 4.142887 4.060669 4.979769 4.889366 18 C 2.364681 3.775011 4.040350 4.202580 4.861914 19 H 3.326947 4.623307 4.706911 5.014730 5.802850 20 H 2.771365 4.249684 4.735384 4.540822 5.218631 21 C 1.524257 2.604272 2.851767 2.836719 3.948484 22 H 2.181227 3.030646 3.407584 2.860259 4.404145 23 O 1.434615 2.433199 2.739396 3.345349 2.962934 24 H 3.265154 3.912050 4.567846 4.707288 3.422661 25 H 1.097174 2.135159 3.049087 2.414144 2.789967 26 O 3.137606 2.387531 2.482118 3.303367 1.429629 27 C 5.394113 4.776413 4.816895 5.623133 3.546316 28 H 6.136683 5.682956 5.800926 6.541463 4.425566 29 H 5.762091 4.908465 4.974985 5.598451 3.551012 30 H 5.612082 4.970835 4.772346 5.875524 3.969545 31 C 3.849330 2.527032 2.909383 2.608946 1.518026 32 H 4.664560 3.469990 3.845404 3.656081 2.155017 33 H 4.043874 2.805929 3.373597 2.464169 2.157502 34 H 4.232584 2.755914 2.728888 2.818119 2.153759 35 O 5.029225 5.310139 5.650756 6.262509 4.474555 36 Cl 2.775248 3.146408 2.718147 3.404242 4.581028 37 H 4.902246 5.880171 6.254548 6.783154 5.702069 38 Br 3.886582 5.234027 5.922763 5.760329 5.482515 39 H 5.655292 6.019194 6.254639 7.018107 5.291753 40 O 5.472157 6.788672 6.791346 7.440546 7.636839 41 C 5.631773 6.747881 6.523075 7.444874 7.657064 42 H 5.581427 6.592075 6.320981 7.408719 7.332713 43 H 5.074082 6.104836 5.807361 6.722957 7.159735 44 H 6.684447 7.770945 7.488536 8.442357 8.711231 45 H 5.785254 7.144309 7.181897 7.681666 8.105737 6 7 8 9 10 6 H 0.000000 7 C 2.475623 0.000000 8 H 2.080362 1.094562 0.000000 9 C 3.292552 1.519095 2.129492 0.000000 10 H 4.115421 2.193875 3.063609 1.086233 0.000000 11 C 3.274864 2.580994 2.737599 1.453367 2.163854 12 C 4.589872 3.966453 4.221885 2.605563 2.815266 13 H 5.171859 4.178204 4.676522 2.722609 2.489665 14 C 4.803679 4.893130 5.067191 3.768400 4.004054 15 H 5.882299 5.864437 6.092285 4.631436 4.707802 16 C 4.338518 4.688374 5.018695 3.842172 3.952378 17 H 5.035811 4.982223 5.511567 4.026085 3.833386 18 C 4.832360 5.784616 6.000779 5.182249 5.366943 19 H 5.863377 6.673776 6.979190 5.981310 6.016366 20 H 4.974257 6.178302 6.210872 5.593841 5.942503 21 C 4.121365 5.413405 5.634723 5.204247 5.433940 22 H 4.505979 6.160673 6.253607 6.093981 6.414915 23 O 3.004868 3.432070 3.769285 2.920484 3.203676 24 H 2.761098 2.774215 2.508136 2.165668 3.094749 25 H 2.449722 4.245114 4.099930 4.261452 4.887739 26 O 2.064615 1.404443 2.064921 2.348053 2.721805 27 C 3.770237 1.515779 2.146136 2.499419 2.735424 28 H 4.446447 2.158696 2.501554 2.733087 3.005645 29 H 3.830361 2.142128 2.458210 3.440978 3.759572 30 H 4.411589 2.152059 3.053571 2.771464 2.567933 31 C 2.141207 3.289067 3.221394 4.567688 5.108312 32 H 2.488245 3.100127 2.889621 4.550811 5.149537 33 H 2.468705 4.193200 3.935679 5.400924 6.023962 34 H 3.050675 3.775508 3.973925 5.013519 5.348818 35 O 4.107834 2.457909 2.562338 1.462079 2.131335 36 Cl 5.126118 5.977766 6.466553 5.815329 5.738113 37 H 5.258851 4.558339 4.661680 3.184524 3.472853 38 Br 4.831238 5.562456 5.338339 4.726433 5.322231 39 H 5.004081 3.216408 3.480136 2.014845 2.232047 40 O 7.600944 7.671491 8.072229 6.499638 6.302989 41 C 7.817941 7.678084 8.248611 6.555064 6.152494 42 H 7.519743 7.058044 7.701523 5.860815 5.346978 43 H 7.417839 7.474244 8.062354 6.522041 6.143245 44 H 8.900470 8.706002 9.307287 7.560459 7.091678 45 H 8.051980 8.359746 8.706560 7.261842 7.127387 11 12 13 14 15 11 C 0.000000 12 C 1.489562 0.000000 13 H 2.134661 1.090512 0.000000 14 C 2.494536 1.528087 2.144031 0.000000 15 H 3.431633 2.158471 2.450491 1.084740 0.000000 16 C 2.896831 2.471695 2.726523 1.518266 2.146599 17 H 3.349549 2.730059 2.532219 2.095127 2.353032 18 C 4.214366 3.891788 4.227375 2.626111 3.004112 19 H 5.057826 4.512620 4.667866 3.195926 3.229276 20 H 4.441847 4.120974 4.676869 2.727858 3.091312 21 C 4.527016 4.668219 4.983911 3.720784 4.335801 22 H 5.375073 5.575349 5.986559 4.536919 5.123688 23 O 2.275862 2.654340 2.986769 2.382883 3.313328 24 H 1.082022 2.216036 3.094930 2.801799 3.819116 25 H 3.484252 4.112924 4.784357 3.510997 4.458642 26 O 3.105514 4.352045 4.499036 4.921662 5.901488 27 C 3.846822 5.104000 5.112077 6.208536 7.105753 28 H 4.024178 5.204550 5.230745 6.469431 7.317123 29 H 4.679804 6.026276 6.107105 7.026224 7.976224 30 H 4.205713 5.272268 5.057405 6.375646 7.189385 31 C 5.046946 6.366155 6.713221 6.627626 7.667999 32 H 5.198887 6.619555 6.976197 7.085396 8.144009 33 H 5.667722 6.952186 7.407014 7.035811 8.079883 34 H 5.632639 6.868706 7.066599 7.121419 8.112201 35 O 1.814598 2.708234 3.012340 4.092662 4.855532 36 Cl 5.487214 5.570270 5.544986 4.814300 5.266743 37 H 2.106114 1.089781 1.768561 2.144907 2.491488 38 Br 3.282132 2.863855 3.834379 1.965582 2.479356 39 H 2.334387 2.725208 2.773279 4.234860 4.818514 40 O 5.524168 4.303616 4.139218 3.231892 2.382042 41 C 5.848024 4.739489 4.289299 3.924492 3.273678 42 H 5.299955 4.179346 3.534571 3.704894 3.130467 43 H 5.883892 4.994739 4.603736 4.096476 3.687333 44 H 6.892241 5.732470 5.219042 4.957444 4.212924 45 H 6.223549 5.068175 5.011717 3.833828 3.034781 16 17 18 19 20 16 C 0.000000 17 H 1.092976 0.000000 18 C 1.525129 2.162663 0.000000 19 H 2.181770 2.362775 1.084793 0.000000 20 H 2.170157 3.021150 1.088974 1.763114 0.000000 21 C 2.384404 2.934557 1.520429 2.190927 2.131220 22 H 3.343440 3.965651 2.194564 2.725022 2.393398 23 O 1.430656 2.037871 2.367440 3.247552 2.933732 24 H 3.237651 3.956213 4.280504 5.244766 4.279997 25 H 2.803271 3.746582 2.676006 3.732749 2.633852 26 O 4.289111 4.549942 5.152341 6.004073 5.671818 27 C 6.024148 6.151832 7.180813 8.007920 7.645357 28 H 6.527566 6.665772 7.779599 8.612403 8.172518 29 H 6.739874 6.934532 7.761955 8.626835 8.198405 30 H 6.067836 6.004222 7.260207 7.980665 7.858942 31 C 5.854262 6.327810 6.208353 7.117151 6.543765 32 H 6.491433 6.961031 7.006685 7.950945 7.301105 33 H 6.248869 6.837371 6.373211 7.296935 6.580989 34 H 6.186702 6.505380 6.512530 7.317836 6.989758 35 O 4.652361 4.923645 6.021316 6.830952 6.240551 36 Cl 3.300580 3.243836 2.738062 2.796034 3.657655 37 H 3.417731 3.708015 4.725626 5.317372 4.775077 38 Br 2.925146 3.848062 3.288516 4.028014 2.690562 39 H 4.918377 5.025527 6.373740 7.077340 6.641201 40 O 3.276831 2.908760 3.411728 2.821796 3.746016 41 C 3.565995 2.804488 3.798166 3.095162 4.455721 42 H 3.458541 2.536745 4.104414 3.638691 4.830372 43 H 3.331005 2.574844 3.297774 2.494688 4.103801 44 H 4.656233 3.880450 4.792046 3.979855 5.407485 45 H 3.780943 3.553550 3.527242 2.769868 3.722028 21 22 23 24 25 21 C 0.000000 22 H 1.084162 0.000000 23 O 2.326776 3.278588 0.000000 24 H 4.496970 5.176348 2.524872 0.000000 25 H 2.107576 2.376541 2.062104 3.012223 0.000000 26 O 4.486963 5.196671 2.903475 3.283371 3.625068 27 C 6.768104 7.532201 4.814467 4.157871 5.721729 28 H 7.526759 8.310288 5.428147 4.330414 6.362414 29 H 7.169622 7.828251 5.429102 4.815198 6.038461 30 H 6.849982 7.687202 4.938043 4.731053 6.123085 31 C 5.104390 5.367258 4.453194 4.773284 4.020613 32 H 6.024272 6.338115 5.066023 4.904645 4.745596 33 H 5.182785 5.224386 4.919014 5.229718 4.016219 34 H 5.307867 5.597790 4.818846 5.526855 4.630644 35 O 6.265746 7.105356 3.973984 2.269642 5.080931 36 Cl 1.806933 2.348463 3.243264 5.727585 3.693601 37 H 5.609508 6.449981 3.669331 2.590490 4.877225 38 Br 4.251493 4.688533 3.409482 2.889227 3.368859 39 H 6.768112 7.671376 4.453242 2.997701 5.786531 40 O 4.802918 5.494532 4.684332 6.005009 5.826949 41 C 4.910519 5.698320 4.813501 6.490091 6.223851 42 H 5.128721 6.044959 4.552923 6.075097 6.228744 43 H 4.185036 4.935001 4.461862 6.471309 5.759134 44 H 5.877218 6.604256 5.896398 7.557340 7.285356 45 H 4.917499 5.447569 5.200869 6.594163 6.073307 26 27 28 29 30 26 O 0.000000 27 C 2.402998 0.000000 28 H 3.345285 1.089980 0.000000 29 H 2.696197 1.088354 1.768136 0.000000 30 H 2.635830 1.090195 1.773023 1.770844 0.000000 31 C 2.405679 3.924881 4.849088 3.490705 4.372785 32 H 2.645901 3.432794 4.251814 2.787282 4.039129 33 H 3.354214 4.930239 5.792180 4.463287 5.443375 34 H 2.684296 4.185334 5.208553 3.717467 4.383074 35 O 3.630252 3.105896 2.800546 4.032387 3.586346 36 Cl 4.842595 7.093859 7.964227 7.476999 6.910630 37 H 5.174613 5.593685 5.491681 6.532811 5.851877 38 Br 5.693913 6.987704 7.171313 7.656679 7.422899 39 H 4.326729 3.635391 3.213044 4.644147 3.906256 40 O 7.405849 8.843546 9.189190 9.701825 8.710366 41 C 7.286080 8.714772 9.138800 9.569601 8.413822 42 H 6.777282 7.981537 8.350428 8.887238 7.624954 43 H 6.893427 8.538142 9.081466 9.309665 8.222173 44 H 8.311247 9.685755 10.094063 10.554909 9.325924 45 H 8.013765 9.592115 9.976730 10.406565 9.490184 31 32 33 34 35 31 C 0.000000 32 H 1.089924 0.000000 33 H 1.090072 1.768004 0.000000 34 H 1.090844 1.770660 1.771961 0.000000 35 O 5.591741 5.390011 6.343391 6.182859 0.000000 36 Cl 5.531833 6.508000 5.754537 5.371755 7.083226 37 H 7.136008 7.281456 7.696635 7.720742 2.748446 38 Br 6.887890 7.295554 7.047163 7.602161 4.726019 39 H 6.434285 6.247399 7.228496 6.945844 0.965257 40 O 9.098209 9.746889 9.479906 9.333473 6.976901 41 C 9.054259 9.732688 9.524537 9.127599 7.229719 42 H 8.735235 9.327126 9.312171 8.797744 6.508655 43 H 8.484856 9.244528 8.909596 8.484752 7.379641 44 H 10.086793 10.775436 10.561444 10.113082 8.204054 45 H 9.537750 10.246143 9.828769 9.776670 7.758715 36 37 38 39 40 36 Cl 0.000000 37 H 6.614620 0.000000 38 Br 5.813586 2.937452 0.000000 39 H 7.478298 2.596643 5.076011 0.000000 40 O 5.157188 4.743895 4.475807 6.849930 0.000000 41 C 4.759209 5.351782 5.492469 7.058448 1.417202 42 H 4.951843 4.793057 5.493975 6.250902 2.025649 43 H 3.799302 5.764979 5.618935 7.327521 2.087331 44 H 5.574269 6.268347 6.464614 7.964330 2.086358 45 H 5.299841 5.493624 4.768807 7.690339 0.956974 41 42 43 44 45 41 C 0.000000 42 H 1.088867 0.000000 43 H 1.094407 1.773200 0.000000 44 H 1.092410 1.771013 1.778303 0.000000 45 H 1.949418 2.824408 2.357878 2.337001 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.338940 1.402798 -0.924136 2 6 0 1.691520 2.057872 -0.770204 3 1 0 1.734630 2.642050 0.148841 4 1 0 1.804761 2.751836 -1.604904 5 6 0 2.855445 1.074936 -0.776160 6 1 0 2.640230 0.266076 -1.482188 7 6 0 3.236358 -0.848935 0.646213 8 1 0 3.418343 -1.288529 -0.339537 9 6 0 1.987205 -1.491734 1.224205 10 1 0 1.798720 -1.224997 2.260171 11 6 0 0.813109 -1.700706 0.393480 12 6 0 -0.548964 -2.002940 0.915216 13 1 0 -0.612583 -1.777949 1.980368 14 6 0 -1.621559 -1.201846 0.178441 15 1 0 -2.600585 -1.413787 0.594676 16 6 0 -1.303844 0.275526 0.325276 17 1 0 -1.500100 0.514696 1.373550 18 6 0 -1.998330 1.282122 -0.586026 19 1 0 -2.873800 1.723196 -0.121503 20 1 0 -2.303091 0.818467 -1.523048 21 6 0 -0.899858 2.290030 -0.884662 22 1 0 -1.046906 2.835389 -1.810062 23 8 0 0.101378 0.443038 0.115356 24 1 0 0.983013 -1.788219 -0.671530 25 1 0 0.304408 0.882025 -1.889224 26 8 0 2.972600 0.526331 0.538811 27 6 0 4.434726 -1.096167 1.540851 28 1 0 4.595588 -2.164327 1.686505 29 1 0 5.326019 -0.671586 1.082767 30 1 0 4.283265 -0.627323 2.513359 31 6 0 4.166408 1.734078 -1.165144 32 1 0 4.983652 1.015070 -1.109702 33 1 0 4.114411 2.117708 -2.184154 34 1 0 4.386338 2.562734 -0.490680 35 8 0 1.991319 -2.937424 1.005945 36 17 0 -0.817133 3.538682 0.418807 37 1 0 -0.744438 -3.065911 0.775555 38 35 0 -1.720580 -1.802948 -1.690352 39 1 0 1.629640 -3.396868 1.773942 40 8 0 -4.348285 -0.064518 1.488623 41 6 0 -4.014694 0.762042 2.590428 42 1 0 -3.264345 0.231102 3.174131 43 1 0 -3.593202 1.718910 2.267203 44 1 0 -4.879391 0.955719 3.229292 45 1 0 -5.027875 0.368240 0.972215 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2743392 0.1911096 0.1495099 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2471.6756788287 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2471.6320195766 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.42D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000432 -0.000077 0.000361 Ang= -0.07 deg. 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. Inv3: Mode=1 IEnd= 25439232. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2889. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1538 777. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2889. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 2702 1484. Error on total polarization charges = 0.01651 SCF Done: E(RwB97XD) = -3883.72254146 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000000281 0.000002987 -0.000004072 2 6 -0.000001717 0.000001898 -0.000005182 3 1 -0.000001071 -0.000001951 -0.000001499 4 1 -0.000000368 0.000000438 -0.000004642 5 6 -0.000001617 -0.000001403 -0.000002067 6 1 0.000001917 0.000002156 -0.000001467 7 6 -0.000000617 -0.000007182 0.000001272 8 1 0.000001174 0.000001962 -0.000003158 9 6 -0.000001776 -0.000005533 0.000000830 10 1 -0.000001074 -0.000004703 0.000006948 11 6 0.000001797 -0.000006772 0.000005695 12 6 0.000002131 -0.000005177 0.000004286 13 1 -0.000001304 -0.000004556 0.000014811 14 6 0.000002109 0.000004951 0.000003546 15 1 -0.000002783 0.000000290 0.000006239 16 6 0.000000147 -0.000002724 -0.000001861 17 1 -0.000010878 -0.000003380 0.000014672 18 6 0.000001322 0.000001171 -0.000003880 19 1 -0.000005767 0.000000723 0.000006042 20 1 -0.000001772 0.000005674 -0.000007402 21 6 -0.000003428 0.000004151 -0.000005282 22 1 -0.000001272 0.000002139 -0.000006298 23 8 0.000002901 -0.000000208 -0.000001359 24 1 0.000000529 0.000000634 -0.000003440 25 1 -0.000000657 0.000004936 -0.000003669 26 8 -0.000000653 -0.000006117 -0.000000683 27 6 0.000003235 -0.000005297 0.000002371 28 1 0.000001389 -0.000002937 0.000002238 29 1 0.000004676 -0.000004078 -0.000000669 30 1 -0.000001704 -0.000007369 0.000004736 31 6 -0.000000902 -0.000000070 -0.000001800 32 1 0.000000855 -0.000000717 0.000000297 33 1 0.000000059 -0.000001065 -0.000004516 34 1 -0.000000135 -0.000004473 0.000000182 35 8 0.000006664 -0.000002176 0.000003010 36 17 -0.000006951 -0.000000465 -0.000014080 37 1 -0.000002433 0.000010796 0.000003406 38 35 0.000005987 0.000019220 0.000003254 39 1 -0.000001736 0.000000950 0.000011436 40 8 0.000115151 0.000114373 0.000043333 41 6 -0.000023028 0.000024300 -0.000078259 42 1 0.000126311 0.000103906 0.000089386 43 1 0.000055445 -0.000121366 -0.000063608 44 1 -0.000134654 -0.000029434 0.000089548 45 1 -0.000125223 -0.000078502 -0.000098642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134654 RMS 0.000033702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 17 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03261 0.00003 0.00012 0.00045 0.00070 Eigenvalues --- 0.00086 0.00121 0.00129 0.00152 0.00191 Eigenvalues --- 0.00204 0.00229 0.00242 0.00253 0.00383 Eigenvalues --- 0.00508 0.00613 0.00793 0.00898 0.01078 Eigenvalues --- 0.01151 0.01195 0.01408 0.01623 0.01829 Eigenvalues --- 0.02029 0.02309 0.02349 0.02512 0.02842 Eigenvalues --- 0.03200 0.03290 0.03571 0.04016 0.04159 Eigenvalues --- 0.04386 0.04545 0.04907 0.04948 0.04996 Eigenvalues --- 0.05191 0.05258 0.05397 0.05594 0.05871 Eigenvalues --- 0.05993 0.06150 0.06268 0.06426 0.06489 Eigenvalues --- 0.06758 0.07216 0.07470 0.07805 0.08814 Eigenvalues --- 0.08989 0.09494 0.09548 0.09759 0.10353 Eigenvalues --- 0.10513 0.10760 0.10856 0.11347 0.11554 Eigenvalues --- 0.12578 0.12962 0.13607 0.13642 0.13873 Eigenvalues --- 0.13997 0.14735 0.15736 0.16810 0.17420 Eigenvalues --- 0.17580 0.18388 0.18854 0.19291 0.19407 Eigenvalues --- 0.21103 0.22460 0.24358 0.25684 0.25886 Eigenvalues --- 0.27265 0.30589 0.31901 0.34785 0.36297 Eigenvalues --- 0.36901 0.40009 0.43897 0.45195 0.48186 Eigenvalues --- 0.51292 0.52767 0.56140 0.58340 0.60025 Eigenvalues --- 0.64022 0.67027 0.67834 0.69322 0.72375 Eigenvalues --- 0.74631 0.75193 0.76043 0.76636 0.78404 Eigenvalues --- 0.80192 0.81392 0.82583 0.83367 0.84333 Eigenvalues --- 0.84839 0.85936 0.86303 0.86916 0.87233 Eigenvalues --- 0.88000 0.89484 0.91522 0.93515 0.93843 Eigenvalues --- 0.94885 1.09600 1.10415 1.15478 Eigenvectors required to have negative eigenvalues: Y11 X35 Z35 X11 Y9 1 0.62731 -0.43429 -0.21455 0.21203 -0.19192 X37 Y23 Y24 Y12 X39 1 -0.18438 -0.18303 0.17996 0.14037 -0.13438 RFO step: Lambda0=2.133607804D-10 Lambda=-7.59634059D-07. Linear search not attempted -- option 19 set. TrRot= -0.000183 0.000018 -0.000624 -0.461129 0.000062 0.461173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.64962 0.00000 0.00000 -0.00113 -0.00134 -0.65096 Y1 2.66543 0.00000 0.00000 0.00045 0.00039 2.66582 Z1 1.74401 0.00000 0.00000 -0.00226 -0.00278 1.74123 X2 -3.20587 0.00000 0.00000 -0.00126 -0.00154 -3.20740 Y2 3.90021 0.00000 0.00000 0.00029 0.00013 3.90034 Z2 1.44214 -0.00001 0.00000 -0.00156 -0.00190 1.44024 X3 -3.28448 0.00000 0.00000 -0.00224 -0.00267 -3.28714 Y3 4.99613 0.00000 0.00000 -0.00071 -0.00083 4.99531 Z3 -0.29980 0.00000 0.00000 -0.00213 -0.00244 -0.30224 X4 -3.42405 0.00000 0.00000 -0.00038 -0.00062 -3.42467 Y4 5.21867 0.00000 0.00000 0.00117 0.00095 5.21962 Z4 3.01303 0.00000 0.00000 -0.00219 -0.00248 3.01055 X5 -5.40411 0.00000 0.00000 -0.00117 -0.00136 -5.40547 Y5 2.04127 0.00000 0.00000 0.00020 -0.00006 2.04121 Z5 1.45733 0.00000 0.00000 0.00083 0.00056 1.45789 X6 -4.99914 0.00000 0.00000 -0.00004 -0.00009 -4.99923 Y6 0.51915 0.00000 0.00000 0.00088 0.00060 0.51975 Z6 2.79935 0.00000 0.00000 0.00123 0.00090 2.80025 X7 -6.11584 0.00000 0.00000 -0.00230 -0.00248 -6.11831 Y7 -1.60708 -0.00001 0.00000 -0.00127 -0.00149 -1.60857 Z7 -1.21539 0.00000 0.00000 0.00315 0.00282 -1.21257 X8 -6.46304 0.00000 0.00000 0.00037 0.00033 -6.46271 Y8 -2.42950 0.00000 0.00000 -0.00062 -0.00090 -2.43040 Z8 0.65047 0.00000 0.00000 0.00392 0.00358 0.65405 X9 -3.75218 0.00000 0.00000 -0.00313 -0.00332 -3.75549 Y9 -2.82513 -0.00001 0.00000 -0.00068 -0.00077 -2.82590 Z9 -2.29716 0.00000 0.00000 0.00077 0.00027 -2.29689 X10 -3.39226 0.00000 0.00000 -0.00540 -0.00572 -3.39798 Y10 -2.32979 0.00000 0.00000 -0.00086 -0.00087 -2.33066 Z10 -4.25639 0.00001 0.00000 0.00033 -0.00017 -4.25656 X11 -1.53646 0.00000 0.00000 -0.00137 -0.00145 -1.53791 Y11 -3.21130 -0.00001 0.00000 0.00022 0.00019 -3.21110 Z11 -0.72092 0.00001 0.00000 -0.00147 -0.00209 -0.72301 X12 1.03992 0.00000 0.00000 -0.00209 -0.00220 1.03772 Y12 -3.78515 -0.00001 0.00000 0.00129 0.00140 -3.78375 Z12 -1.69888 0.00000 0.00000 -0.00393 -0.00472 -1.70359 X13 1.16405 0.00000 0.00000 -0.00403 -0.00427 1.15978 Y13 -3.36911 0.00000 0.00000 0.00220 0.00237 -3.36674 Z13 -3.71339 0.00001 0.00000 -0.00382 -0.00460 -3.71799 X14 3.06289 0.00000 0.00000 -0.00115 -0.00125 3.06164 Y14 -2.26354 0.00000 0.00000 0.00101 0.00117 -2.26237 Z14 -0.30931 0.00000 0.00000 -0.00500 -0.00586 -0.31517 X15 4.91489 0.00000 0.00000 -0.00168 -0.00180 4.91309 Y15 -2.66635 0.00000 0.00000 0.00146 0.00173 -2.66463 Z15 -1.09019 0.00001 0.00000 -0.00643 -0.00740 -1.09759 X16 2.46116 0.00000 0.00000 -0.00152 -0.00176 2.45940 Y16 0.52657 0.00000 0.00000 0.00109 0.00124 0.52781 Z16 -0.60081 0.00000 0.00000 -0.00342 -0.00417 -0.60498 X17 2.83584 -0.00001 0.00000 -0.00212 -0.00249 2.83336 Y17 0.96973 0.00000 0.00000 0.00224 0.00245 0.97218 Z17 -2.58303 0.00001 0.00000 -0.00327 -0.00403 -2.58706 X18 3.76865 0.00000 0.00000 -0.00139 -0.00162 3.76703 Y18 2.43754 0.00000 0.00000 0.00050 0.00065 2.43819 Z18 1.11530 0.00000 0.00000 -0.00288 -0.00365 1.11166 X19 5.42430 -0.00001 0.00000 -0.00117 -0.00149 5.42282 Y19 3.26817 0.00000 0.00000 0.00048 0.00073 3.26890 Z19 0.23712 0.00001 0.00000 -0.00239 -0.00322 0.23389 X20 4.34148 0.00000 0.00000 -0.00176 -0.00185 4.33963 Y20 1.56987 0.00001 0.00000 -0.00003 0.00010 1.56996 Z20 2.89120 -0.00001 0.00000 -0.00305 -0.00387 2.88733 X21 1.69036 0.00000 0.00000 -0.00125 -0.00153 1.68883 Y21 4.34332 0.00000 0.00000 0.00051 0.00056 4.34388 Z21 1.66660 -0.00001 0.00000 -0.00258 -0.00318 1.66343 X22 1.96390 0.00000 0.00000 -0.00101 -0.00124 1.96266 Y22 5.38209 0.00000 0.00000 0.00049 0.00050 5.38259 Z22 3.41120 -0.00001 0.00000 -0.00261 -0.00320 3.40800 X23 -0.19536 0.00000 0.00000 -0.00148 -0.00171 -0.19708 Y23 0.84309 0.00000 0.00000 0.00055 0.00057 0.84365 Z23 -0.21109 0.00000 0.00000 -0.00244 -0.00303 -0.21412 X24 -1.86161 0.00000 0.00000 0.00064 0.00068 -1.86092 Y24 -3.36769 0.00000 0.00000 0.00027 0.00017 -3.36752 Z24 1.29172 0.00000 0.00000 -0.00116 -0.00177 1.28995 X25 -0.58749 0.00000 0.00000 -0.00069 -0.00075 -0.58824 Y25 1.68971 0.00000 0.00000 0.00039 0.00028 1.68999 Z25 3.57237 0.00000 0.00000 -0.00232 -0.00287 3.56951 X26 -5.61961 0.00000 0.00000 -0.00290 -0.00318 -5.62280 Y26 0.99305 -0.00001 0.00000 -0.00103 -0.00124 0.99181 Z26 -1.02329 0.00000 0.00000 0.00151 0.00123 -1.02206 X27 -8.37658 0.00000 0.00000 -0.00429 -0.00455 -8.38112 Y27 -2.08359 -0.00001 0.00000 -0.00290 -0.00317 -2.08675 Z27 -2.90856 0.00000 0.00000 0.00630 0.00608 -2.90248 X28 -8.67860 0.00000 0.00000 -0.00393 -0.00411 -8.68271 Y28 -4.10356 0.00000 0.00000 -0.00314 -0.00342 -4.10698 Z28 -3.17520 0.00000 0.00000 0.00776 0.00751 -3.16769 X29 -10.06323 0.00000 0.00000 -0.00344 -0.00368 -10.06691 Y29 -1.27846 0.00000 0.00000 -0.00307 -0.00344 -1.28191 Z29 -2.05009 0.00000 0.00000 0.00812 0.00801 -2.04207 X30 -8.08714 0.00000 0.00000 -0.00709 -0.00748 -8.09462 Y30 -1.20582 -0.00001 0.00000 -0.00377 -0.00398 -1.20979 Z30 -4.74977 0.00000 0.00000 0.00546 0.00525 -4.74452 X31 -7.88385 0.00000 0.00000 -0.00069 -0.00089 -7.88474 Y31 3.28849 0.00000 0.00000 0.00034 -0.00005 3.28845 Z31 2.18154 0.00000 0.00000 0.00213 0.00203 2.18357 X32 -9.42706 0.00000 0.00000 -0.00066 -0.00081 -9.42787 Y32 1.92823 0.00000 0.00000 0.00017 -0.00028 1.92795 Z32 2.07978 0.00000 0.00000 0.00414 0.00409 2.08387 X33 -7.79010 0.00000 0.00000 0.00085 0.00071 -7.78938 Y33 4.02232 0.00000 0.00000 0.00138 0.00095 4.02327 Z33 4.10405 0.00000 0.00000 0.00164 0.00155 4.10561 X34 -8.29788 0.00000 0.00000 -0.00185 -0.00220 -8.30008 Y34 4.84829 0.00000 0.00000 -0.00040 -0.00077 4.84752 Z34 0.89897 0.00000 0.00000 0.00164 0.00161 0.90059 X35 -3.75893 0.00001 0.00000 -0.00173 -0.00178 -3.76071 Y35 -5.55518 0.00000 0.00000 -0.00059 -0.00069 -5.55587 Z35 -1.87222 0.00000 0.00000 0.00119 0.00063 -1.87160 X36 1.53754 -0.00001 0.00000 -0.00172 -0.00225 1.53530 Y36 6.69153 0.00000 0.00000 0.00056 0.00066 6.69219 Z36 -0.80769 -0.00001 0.00000 -0.00250 -0.00303 -0.81072 X37 1.41015 0.00000 0.00000 -0.00143 -0.00143 1.40871 Y37 -5.79239 0.00001 0.00000 0.00128 0.00140 -5.79099 Z37 -1.42500 0.00000 0.00000 -0.00521 -0.00608 -1.43108 X38 3.24344 0.00001 0.00000 0.00188 0.00202 3.24546 Y38 -3.38316 0.00002 0.00000 -0.00047 -0.00040 -3.38356 Z38 3.22774 0.00000 0.00000 -0.00567 -0.00656 3.22118 X39 -3.07184 0.00000 0.00000 -0.00313 -0.00322 -3.07506 Y39 -6.42956 0.00000 0.00000 -0.00063 -0.00065 -6.43021 Z39 -3.31812 0.00001 0.00000 0.00057 -0.00006 -3.31818 X40 8.21932 0.00012 0.00000 0.00465 0.00432 8.22364 Y40 -0.12206 0.00011 0.00000 -0.00093 -0.00047 -0.12253 Z40 -2.78429 0.00004 0.00000 0.00763 0.00655 -2.77774 X41 7.59219 -0.00002 0.00000 0.01481 0.01429 7.60648 Y41 1.42993 0.00002 0.00000 0.00179 0.00227 1.43220 Z41 -4.87483 -0.00008 0.00000 0.00694 0.00593 -4.86890 X42 6.17722 0.00013 0.00000 0.01123 0.01070 6.18792 Y42 0.42057 0.00010 0.00000 0.00956 0.01002 0.43059 Z42 -5.97621 0.00009 0.00000 0.00591 0.00495 -5.97126 X43 6.79317 0.00006 0.00000 0.02371 0.02315 6.81632 Y43 3.24037 -0.00012 0.00000 0.00546 0.00590 3.24627 Z43 -4.27396 -0.00006 0.00000 0.00536 0.00445 -4.26951 X44 9.22849 -0.00013 0.00000 0.01725 0.01665 9.24514 Y44 1.79153 -0.00003 0.00000 -0.00712 -0.00653 1.78500 Z44 -6.08037 0.00009 0.00000 0.00880 0.00771 -6.07266 X45 9.50097 -0.00013 0.00000 0.00759 0.00727 9.50824 Y45 0.70108 -0.00008 0.00000 -0.00785 -0.00737 0.69372 Z45 -1.80951 -0.00010 0.00000 0.00856 0.00742 -1.80208 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.023146 0.001800 NO RMS Displacement 0.004411 0.001200 NO Predicted change in Energy=-3.920370D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344474 1.410690 0.921419 2 6 0 -1.697284 2.063971 0.762142 3 1 0 -1.739481 2.643402 -0.159938 4 1 0 -1.812256 2.762105 1.593113 5 6 0 -2.860451 1.080162 0.771480 6 1 0 -2.645479 0.275039 1.481828 7 6 0 -3.237672 -0.851218 -0.641665 8 1 0 -3.419920 -1.286113 0.346110 9 6 0 -1.987322 -1.495401 -1.215459 10 1 0 -1.798134 -1.233331 -2.252477 11 6 0 -0.813824 -1.699244 -0.382601 12 6 0 0.549138 -2.002274 -0.901503 13 1 0 0.613727 -1.781602 -1.967476 14 6 0 1.620151 -1.197193 -0.166779 15 1 0 2.599893 -1.410059 -0.580821 16 6 0 1.301459 0.279305 -0.320139 17 1 0 1.499347 0.514457 -1.369013 18 6 0 1.993429 1.290233 0.588263 19 1 0 2.869631 1.729827 0.123771 20 1 0 2.296434 0.830789 1.527908 21 6 0 0.893690 2.298683 0.880248 22 1 0 1.038592 2.848342 1.803435 23 8 0 -0.104288 0.446443 -0.113309 24 1 0 -0.984758 -1.782015 0.682612 25 1 0 -0.311284 0.894304 1.888903 26 8 0 -2.975456 0.524843 -0.540853 27 6 0 -4.435100 -1.104263 -1.535927 28 1 0 -4.594691 -2.173320 -1.676269 29 1 0 -5.327179 -0.678356 -1.080619 30 1 0 -4.283488 -0.640195 -2.510691 31 6 0 -4.172427 1.740172 1.155496 32 1 0 -4.989015 1.020225 1.102737 33 1 0 -4.121963 2.129022 2.172594 34 1 0 -4.392213 2.565198 0.476569 35 8 0 -1.990081 -2.940040 -0.990407 36 17 0 0.812444 3.541356 -0.429013 37 1 0 0.745459 -3.064460 -0.757292 38 35 0 1.717426 -1.790502 1.704573 39 1 0 -1.627252 -3.402721 -1.755903 40 8 0 4.351763 -0.064842 -1.469918 41 6 0 4.025177 0.757889 -2.576512 42 1 0 3.274507 0.227859 -3.159854 43 1 0 3.607042 1.717850 -2.259330 44 1 0 4.892317 0.944584 -3.213515 45 1 0 5.031545 0.367099 -0.953621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510709 0.000000 3 H 2.152895 1.089841 0.000000 4 H 2.105203 1.091385 1.758572 0.000000 5 C 2.542021 1.523458 2.137249 2.145396 0.000000 6 H 2.626477 2.148790 3.020823 2.625289 1.095002 7 C 3.991247 3.583545 3.832623 4.481310 2.422706 8 H 4.130628 3.789936 4.303608 4.530747 2.468441 9 C 3.963655 4.082176 4.278463 5.103439 3.368057 10 H 4.379222 4.468814 4.405816 5.545473 3.952857 11 C 3.404768 4.031467 4.445783 4.980356 3.639462 12 C 3.971134 4.934418 5.231634 5.873551 4.891378 13 H 4.410736 5.251669 5.327799 6.261666 5.268918 14 C 3.441653 4.743781 5.102679 5.527628 5.112970 15 H 4.345417 5.686666 5.952970 6.449806 6.151852 16 C 2.351722 3.653605 3.855118 4.418150 4.376585 17 H 3.073921 4.142616 4.060082 4.979239 4.889741 18 C 2.364592 3.774953 4.040481 4.202305 4.861877 19 H 3.326945 4.623406 4.707336 5.014442 5.803053 20 H 2.771012 4.249344 4.735292 4.540437 5.218029 21 C 1.524230 2.604263 2.852088 2.836385 3.948442 22 H 2.181208 3.030602 3.408009 2.859897 4.403854 23 O 1.434616 2.433197 2.739098 3.345343 2.963256 24 H 3.265020 3.912241 4.567692 4.707737 3.423182 25 H 1.097169 2.135113 3.049071 2.414350 2.789521 26 O 3.137679 2.387558 2.482140 3.303360 1.429624 27 C 5.394140 4.776448 4.817125 5.623077 3.546175 28 H 6.136567 5.682909 5.801060 6.541347 4.425406 29 H 5.761911 4.908387 4.975270 5.598241 3.550691 30 H 5.612605 4.971157 4.772842 5.875699 3.969548 31 C 3.849230 2.527034 2.909539 2.608881 1.518012 32 H 4.664450 3.470000 3.845585 3.656010 2.155019 33 H 4.043620 2.805828 3.373650 2.464009 2.157461 34 H 4.232608 2.755979 2.729147 2.818088 2.153741 35 O 5.029110 5.310112 5.650425 6.262639 4.474798 36 Cl 2.775224 3.146467 2.718647 3.403715 4.581356 37 H 4.902346 5.880178 6.253915 6.783449 5.702423 38 Br 3.887466 5.235015 5.923353 5.761710 5.483460 39 H 5.655307 6.019151 6.254222 7.018206 5.291945 40 O 5.472689 6.790060 6.793665 7.441029 7.638778 41 C 5.635204 6.752705 6.528879 7.448375 7.663210 42 H 5.581478 6.593335 6.322532 7.408661 7.336178 43 H 5.081928 6.114325 5.818023 6.730570 7.170838 44 H 6.688716 7.777000 7.496069 8.447388 8.718026 45 H 5.788475 7.148452 7.187369 7.685019 8.109749 6 7 8 9 10 6 H 0.000000 7 C 2.475554 0.000000 8 H 2.080098 1.094554 0.000000 9 C 3.292869 1.519074 2.129469 0.000000 10 H 4.115605 2.193854 3.063597 1.086222 0.000000 11 C 3.275492 2.580949 2.737413 1.453376 2.163880 12 C 4.590425 3.966406 4.221712 2.605594 2.815332 13 H 5.172030 4.178118 4.676377 2.722664 2.489760 14 C 4.804266 4.893226 5.066880 3.768623 4.004512 15 H 5.882857 5.864569 6.092021 4.631695 4.708324 16 C 4.338827 4.688834 5.018549 3.842819 3.953412 17 H 5.036288 4.983317 5.512067 4.027403 3.835186 18 C 4.832033 5.784717 6.000045 5.182620 5.367879 19 H 5.863204 6.674341 6.978809 5.982109 6.017881 20 H 4.973277 6.177582 6.209237 5.593549 5.942843 21 C 4.121013 5.413524 5.634119 5.204546 5.434612 22 H 4.505297 6.160495 6.252667 6.094095 6.415411 23 O 3.005244 3.432372 3.769115 2.920841 3.204184 24 H 2.761921 2.774115 2.507821 2.165631 3.094734 25 H 2.449014 4.244334 4.098542 4.261087 4.887594 26 O 2.064588 1.404444 2.064901 2.347955 2.721565 27 C 3.769888 1.515773 2.146095 2.499461 2.735633 28 H 4.446062 2.158671 2.501448 2.733184 3.006048 29 H 3.829701 2.142102 2.458163 3.440987 3.759708 30 H 4.411455 2.152096 3.053567 2.771530 2.568164 31 C 2.141186 3.289203 3.221765 4.567828 5.108157 32 H 2.488206 3.100393 2.890283 4.551106 5.149533 33 H 2.468687 4.193310 3.935994 5.401115 6.023856 34 H 3.050648 3.775620 3.974288 5.013475 5.348435 35 O 4.108312 2.457902 2.562458 1.462066 2.131319 36 Cl 5.126146 5.978576 6.466698 5.816023 5.739144 37 H 5.259694 4.558196 4.661588 3.184330 3.472532 38 Br 4.832289 5.562381 5.337804 4.726397 5.322391 39 H 5.004558 3.216388 3.480251 2.014844 2.232049 40 O 7.601955 7.674888 8.073940 6.503479 6.308645 41 C 7.823102 7.686471 8.255249 6.563530 6.162865 42 H 7.522876 7.064995 7.707090 5.868316 5.356313 43 H 7.427784 7.487793 8.074051 6.535408 6.158363 44 H 8.905779 8.714128 9.313443 7.568037 7.101341 45 H 8.054600 8.364303 8.709171 7.266496 7.133927 11 12 13 14 15 11 C 0.000000 12 C 1.489548 0.000000 13 H 2.134600 1.090490 0.000000 14 C 2.494568 1.528084 2.144046 0.000000 15 H 3.431674 2.158507 2.450656 1.084730 0.000000 16 C 2.897063 2.471754 2.726542 1.518265 2.146587 17 H 3.350260 2.730457 2.532661 2.095162 2.352916 18 C 4.214287 3.891783 4.227476 2.626159 3.004352 19 H 5.057942 4.512699 4.668249 3.195789 3.229256 20 H 4.441263 4.120840 4.676943 2.728009 3.091961 21 C 4.527009 4.668145 4.983637 3.720908 4.335968 22 H 5.375011 5.575368 5.986374 4.537214 5.124092 23 O 2.275946 2.654135 2.986247 2.382874 3.313271 24 H 1.082011 2.216026 3.094855 2.801613 3.818945 25 H 3.484073 4.113010 4.784118 3.511499 4.459213 26 O 3.105521 4.351914 4.498575 4.921884 5.901692 27 C 3.846791 5.104072 5.112307 6.208805 7.106115 28 H 4.024087 5.204662 5.231240 6.469594 7.317419 29 H 4.679724 6.026272 6.107212 7.026357 7.976445 30 H 4.205819 5.272478 5.057728 6.376294 7.190134 31 C 5.047329 6.366343 6.712907 6.628007 7.668316 32 H 5.199418 6.619941 6.976185 7.085879 8.144456 33 H 5.668194 6.952472 7.406749 7.036209 8.080207 34 H 5.632806 6.868612 7.065937 7.121657 8.112354 35 O 1.814548 2.708311 3.012716 4.092634 4.855561 36 Cl 5.487330 5.569956 5.544389 4.814042 5.266359 37 H 2.106081 1.089761 1.768509 2.144873 2.491408 38 Br 3.282050 2.863804 3.834342 1.965563 2.479216 39 H 2.334407 2.725422 2.773946 4.235008 4.818742 40 O 5.526013 4.305425 4.143397 3.231423 2.380997 41 C 5.853775 4.744154 4.296269 3.925979 3.273258 42 H 5.304838 4.183452 3.541108 3.704884 3.128784 43 H 5.894293 5.003377 4.614247 4.101704 3.689926 44 H 6.896662 5.735205 5.224082 4.957508 4.210775 45 H 6.226088 5.070366 5.016167 3.834545 3.034831 16 17 18 19 20 16 C 0.000000 17 H 1.092974 0.000000 18 C 1.525121 2.162607 0.000000 19 H 2.181797 2.362881 1.084769 0.000000 20 H 2.170112 3.021185 1.088960 1.763072 0.000000 21 C 2.384343 2.934187 1.520412 2.190935 2.131165 22 H 3.343444 3.965317 2.194552 2.724894 2.393450 23 O 1.430678 2.037907 2.367404 3.247688 2.933391 24 H 3.237489 3.956479 4.279861 5.244202 4.278726 25 H 2.803396 3.746556 2.675841 3.732560 2.633352 26 O 4.289639 4.550804 5.152722 6.004894 5.671525 27 C 6.024990 6.153517 7.181349 8.009104 7.644936 28 H 6.528326 6.667523 7.779951 8.613409 8.171844 29 H 6.740496 6.935952 7.762204 8.627723 8.197647 30 H 6.069236 6.006483 7.261526 7.982763 7.859354 31 C 5.854490 6.328076 6.208218 7.117242 6.543075 32 H 6.491810 6.961622 7.006576 7.951114 7.300303 33 H 6.248894 6.837318 6.372731 7.296535 6.580034 34 H 6.186917 6.505550 6.512636 7.318243 6.989383 35 O 4.652706 4.924734 6.021276 6.831241 6.239814 36 Cl 3.300299 3.243078 2.738088 2.796287 3.657723 37 H 3.417748 3.708261 4.725601 5.317290 4.775001 38 Br 2.925165 3.848029 3.288352 4.027310 2.690284 39 H 4.918951 5.026887 6.374030 7.078007 6.640883 40 O 3.277924 2.912395 3.410876 2.820886 3.743460 41 C 3.569160 2.810183 3.798314 3.093781 4.454226 42 H 3.458257 2.537803 4.100997 3.633459 4.826516 43 H 3.338501 2.585188 3.300816 2.494612 4.104599 44 H 4.659236 3.885800 4.793385 3.980621 5.406722 45 H 3.784514 3.559591 3.529834 2.773387 3.722072 21 22 23 24 25 21 C 0.000000 22 H 1.084157 0.000000 23 O 2.326781 3.278598 0.000000 24 H 4.496634 5.175944 2.524825 0.000000 25 H 2.107516 2.376496 2.062105 3.011875 0.000000 26 O 4.487352 5.196818 2.903884 3.283495 3.624642 27 C 6.768599 7.532312 4.815024 4.157658 5.720978 28 H 7.527079 8.310194 5.428602 4.330018 6.361474 29 H 7.169866 7.828054 5.429498 4.814942 6.037427 30 H 6.851178 7.688050 4.939022 4.731020 6.122869 31 C 5.104237 5.366804 4.453465 4.773955 4.020174 32 H 6.024132 6.337589 5.066413 4.905417 4.745006 33 H 5.182250 5.223508 4.919160 5.230517 4.015755 34 H 5.307990 5.597713 4.819064 5.527337 4.630394 35 O 6.265756 7.105194 3.974139 2.269513 5.080451 36 Cl 1.806932 2.348453 3.243233 5.727471 3.693559 37 H 5.609529 6.450154 3.669227 2.590684 4.877589 38 Br 4.251998 4.689292 3.409877 2.888992 3.370137 39 H 6.768341 7.671467 4.453493 2.997639 5.786260 40 O 4.802895 5.493504 4.685957 6.005042 5.826289 41 C 4.912174 5.698563 4.818387 6.494032 6.226029 42 H 5.126307 6.041563 4.554720 6.078279 6.228321 43 H 4.190059 4.937712 4.471672 6.479869 5.765357 44 H 5.880604 6.606457 5.901313 7.560037 7.287980 45 H 4.920969 5.449917 5.204729 6.594835 6.074842 26 27 28 29 30 26 O 0.000000 27 C 2.403064 0.000000 28 H 3.345322 1.089977 0.000000 29 H 2.696227 1.088351 1.768122 0.000000 30 H 2.636005 1.090188 1.773014 1.770833 0.000000 31 C 2.405694 3.924738 4.848982 3.490408 4.372575 32 H 2.645980 3.432610 4.251717 2.786858 4.038765 33 H 3.354201 4.930041 5.792009 4.462882 5.443143 34 H 2.684287 4.185322 5.208577 3.717478 4.382932 35 O 3.630217 3.105766 2.800403 4.032316 3.586120 36 Cl 4.843557 7.095333 7.965569 7.478338 6.912835 37 H 5.174472 5.593464 5.491435 6.532608 5.851648 38 Br 5.694375 6.987513 7.170737 7.656411 7.423114 39 H 4.326634 3.635287 3.213015 4.644097 3.906001 40 O 7.409388 8.848373 9.193873 9.706177 8.716754 41 C 7.294318 8.725062 9.149019 9.579512 8.425728 42 H 6.783023 7.990602 8.360081 8.895698 7.635327 43 H 6.906931 8.553576 9.096680 9.324777 8.239176 44 H 8.319925 9.696018 10.103849 10.565097 9.338141 45 H 8.019185 9.597986 9.982002 10.412121 9.497839 31 32 33 34 35 31 C 0.000000 32 H 1.089919 0.000000 33 H 1.090063 1.767994 0.000000 34 H 1.090833 1.770650 1.771943 0.000000 35 O 5.592130 5.390598 6.343885 6.183033 0.000000 36 Cl 5.532077 6.508401 5.754253 5.372282 7.083630 37 H 7.136446 7.282071 7.697291 7.720825 2.748273 38 Br 6.888941 7.296488 7.048416 7.603144 4.725459 39 H 6.434556 6.247857 7.228890 6.945862 0.965247 40 O 9.100147 9.749156 9.480768 9.336114 6.979662 41 C 9.060545 9.739679 9.529423 9.134556 7.236970 42 H 8.738773 9.331843 9.314353 8.801438 6.515978 43 H 8.495979 9.256476 8.918998 8.496541 7.391474 44 H 10.094097 10.783156 10.567417 10.121541 8.209745 45 H 9.541845 10.250209 9.831800 9.781835 7.761556 36 37 38 39 40 36 Cl 0.000000 37 H 6.614308 0.000000 38 Br 5.813767 2.937426 0.000000 39 H 7.478834 2.596421 5.075531 0.000000 40 O 5.158966 4.744573 4.471580 6.853600 0.000000 41 C 4.762468 5.355041 5.490693 7.066401 1.417073 42 H 4.949597 4.796639 5.491897 6.259347 2.025349 43 H 3.805918 5.771937 5.620650 7.339721 2.087049 44 H 5.580505 6.269122 6.461286 7.970475 2.085970 45 H 5.305840 5.494058 4.764937 7.693814 0.956682 41 42 43 44 45 41 C 0.000000 42 H 1.088450 0.000000 43 H 1.094060 1.772454 0.000000 44 H 1.092044 1.770278 1.777735 0.000000 45 H 1.949172 2.823833 2.357672 2.336664 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339636 1.403367 -0.922893 2 6 0 1.692093 2.058576 -0.768610 3 1 0 1.735240 2.641992 0.150910 4 1 0 1.805070 2.753247 -1.602750 5 6 0 2.856158 1.075811 -0.775618 6 1 0 2.640788 0.267452 -1.482160 7 6 0 3.237463 -0.849143 0.645177 8 1 0 3.418519 -1.288100 -0.341020 9 6 0 1.988644 -1.492018 1.223752 10 1 0 1.800889 -1.225679 2.259943 11 6 0 0.813991 -1.700513 0.393679 12 6 0 -0.547848 -2.002576 0.916083 13 1 0 -0.610918 -1.777397 1.981205 14 6 0 -1.620796 -1.201642 0.179654 15 1 0 -2.599669 -1.413638 0.596192 16 6 0 -1.303232 0.275793 0.326169 17 1 0 -1.499643 0.515256 1.374345 18 6 0 -1.997612 1.282178 -0.585433 19 1 0 -2.873471 1.722949 -0.121409 20 1 0 -2.301709 0.818431 -1.522608 21 6 0 -0.899287 2.290383 -0.883520 22 1 0 -1.046194 2.835946 -1.808817 23 8 0 0.102022 0.443343 0.116345 24 1 0 0.983279 -1.787691 -0.671445 25 1 0 0.305362 0.882809 -1.888100 26 8 0 2.973803 0.526230 0.538895 27 6 0 4.436571 -1.097246 1.538572 28 1 0 4.597385 -2.165544 1.683235 29 1 0 5.327516 -0.672470 1.079998 30 1 0 4.286104 -0.629145 2.511583 31 6 0 4.166896 1.735382 -1.164586 32 1 0 4.984239 1.016423 -1.110065 33 1 0 4.114426 2.119822 -2.183257 34 1 0 4.387011 2.563514 -0.489557 35 8 0 1.992385 -2.937604 1.004889 36 17 0 -0.817081 3.538732 0.420271 37 1 0 -0.743412 -3.065552 0.776744 38 35 0 -1.720545 -1.803057 -1.688978 39 1 0 1.631225 -3.397335 1.772947 40 8 0 -4.351351 -0.066243 1.482356 41 6 0 -4.023742 0.761526 2.584884 42 1 0 -3.271636 0.234696 3.169273 43 1 0 -3.607015 1.720505 2.262914 44 1 0 -4.890024 0.950148 3.222486 45 1 0 -5.032369 0.362853 0.965315 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2744997 0.1910448 0.1494010 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2471.5544385007 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2471.5107912301 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.43D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000087 0.000148 -0.000070 Ang= -0.02 deg. ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25351947. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2898. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1624 771. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2890. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 1624 771. Error on total polarization charges = 0.01650 SCF Done: E(RwB97XD) = -3883.72254158 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001324 0.000002673 -0.000003243 2 6 -0.000002488 -0.000000127 -0.000005134 3 1 -0.000001095 0.000000737 -0.000004328 4 1 -0.000002001 0.000002573 -0.000001252 5 6 0.000000019 0.000000623 -0.000002598 6 1 0.000000777 -0.000002605 0.000001365 7 6 0.000000765 -0.000005068 0.000002520 8 1 0.000000287 -0.000000749 0.000000440 9 6 0.000002027 -0.000003965 0.000005317 10 1 0.000001866 -0.000003222 0.000001016 11 6 0.000000801 0.000000307 0.000004600 12 6 0.000001059 -0.000000653 0.000005871 13 1 0.000001388 -0.000001274 0.000000321 14 6 0.000001142 0.000001350 0.000003981 15 1 0.000002313 0.000000969 0.000001358 16 6 -0.000001522 0.000003382 0.000000268 17 1 0.000005466 0.000000219 -0.000005429 18 6 -0.000002834 0.000006359 -0.000002515 19 1 0.000002851 0.000000801 -0.000006638 20 1 0.000000188 0.000001949 0.000002879 21 6 -0.000001792 0.000003835 -0.000006156 22 1 -0.000001256 0.000003016 -0.000002535 23 8 -0.000001540 0.000000771 0.000000153 24 1 -0.000000067 0.000001297 0.000004005 25 1 0.000000207 0.000001340 0.000000512 26 8 0.000000088 -0.000004064 -0.000002393 27 6 0.000001737 -0.000006636 0.000003597 28 1 0.000000805 -0.000004940 0.000001122 29 1 0.000002017 -0.000003368 -0.000000374 30 1 0.000001651 -0.000004254 0.000001515 31 6 -0.000002444 -0.000002276 -0.000003396 32 1 -0.000000891 -0.000002096 -0.000000666 33 1 -0.000001345 0.000001469 0.000001343 34 1 -0.000002204 0.000001902 -0.000004454 35 8 0.000003345 -0.000004998 0.000010557 36 17 -0.000006424 0.000000962 -0.000015816 37 1 0.000002051 -0.000002622 0.000004409 38 35 0.000004868 0.000017569 0.000014838 39 1 0.000002689 -0.000002605 0.000002810 40 8 -0.000078205 -0.000078425 -0.000046169 41 6 0.000013423 -0.000001805 0.000039601 42 1 -0.000065307 -0.000055213 -0.000045308 43 1 -0.000024657 0.000059153 0.000023209 44 1 0.000063736 0.000015148 -0.000044468 45 1 0.000079829 0.000062558 0.000065267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079829 RMS 0.000019778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 18 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03261 0.00005 0.00012 0.00040 0.00063 Eigenvalues --- 0.00084 0.00120 0.00129 0.00151 0.00192 Eigenvalues --- 0.00204 0.00229 0.00242 0.00254 0.00383 Eigenvalues --- 0.00508 0.00613 0.00793 0.00898 0.01078 Eigenvalues --- 0.01154 0.01195 0.01408 0.01623 0.01829 Eigenvalues --- 0.02029 0.02309 0.02350 0.02512 0.02842 Eigenvalues --- 0.03200 0.03290 0.03571 0.04016 0.04159 Eigenvalues --- 0.04386 0.04545 0.04907 0.04948 0.04996 Eigenvalues --- 0.05191 0.05258 0.05397 0.05594 0.05871 Eigenvalues --- 0.05993 0.06150 0.06268 0.06426 0.06489 Eigenvalues --- 0.06758 0.07216 0.07470 0.07805 0.08814 Eigenvalues --- 0.08989 0.09494 0.09548 0.09759 0.10353 Eigenvalues --- 0.10513 0.10760 0.10856 0.11346 0.11554 Eigenvalues --- 0.12578 0.12962 0.13607 0.13642 0.13873 Eigenvalues --- 0.13997 0.14734 0.15736 0.16810 0.17420 Eigenvalues --- 0.17579 0.18388 0.18853 0.19291 0.19407 Eigenvalues --- 0.21103 0.22460 0.24358 0.25684 0.25886 Eigenvalues --- 0.27265 0.30588 0.31901 0.34785 0.36296 Eigenvalues --- 0.36901 0.40009 0.43897 0.45195 0.48186 Eigenvalues --- 0.51292 0.52767 0.56140 0.58340 0.60025 Eigenvalues --- 0.64021 0.67026 0.67835 0.69322 0.72375 Eigenvalues --- 0.74631 0.75193 0.76043 0.76636 0.78406 Eigenvalues --- 0.80192 0.81392 0.82581 0.83369 0.84334 Eigenvalues --- 0.84839 0.85936 0.86304 0.86916 0.87233 Eigenvalues --- 0.88000 0.89484 0.91522 0.93515 0.93843 Eigenvalues --- 0.94885 1.09600 1.10414 1.15495 Eigenvectors required to have negative eigenvalues: Y11 X35 Z35 X11 Y9 1 0.62731 -0.43427 -0.21457 0.21204 -0.19192 X37 Y23 Y24 Y12 X39 1 -0.18437 -0.18303 0.17995 0.14039 -0.13437 RFO step: Lambda0=6.868811075D-13 Lambda=-3.08164316D-07. Linear search not attempted -- option 19 set. TrRot= -0.000013 -0.000135 0.000564 -1.299559 -0.000119 1.299510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.65096 0.00000 0.00000 0.00131 0.00138 -0.64959 Y1 2.66582 0.00000 0.00000 -0.00045 -0.00035 2.66547 Z1 1.74123 0.00000 0.00000 0.00164 0.00188 1.74311 X2 -3.20740 0.00000 0.00000 0.00149 0.00162 -3.20578 Y2 3.90034 0.00000 0.00000 -0.00028 -0.00010 3.90024 Z2 1.44024 -0.00001 0.00000 0.00075 0.00076 1.44100 X3 -3.28714 0.00000 0.00000 0.00233 0.00257 -3.28457 Y3 4.99531 0.00000 0.00000 0.00024 0.00024 4.99554 Z3 -0.30224 0.00000 0.00000 0.00104 0.00092 -0.30131 X4 -3.42467 0.00000 0.00000 0.00067 0.00082 -3.42385 Y4 5.21962 0.00000 0.00000 -0.00078 -0.00040 5.21922 Z4 3.01055 0.00000 0.00000 0.00106 0.00091 3.01146 X5 -5.40547 0.00000 0.00000 0.00162 0.00166 -5.40381 Y5 2.04121 0.00000 0.00000 -0.00046 -0.00016 2.04105 Z5 1.45789 0.00000 0.00000 -0.00103 -0.00087 1.45702 X6 -4.99923 0.00000 0.00000 0.00130 0.00122 -4.99801 Y6 0.51975 0.00000 0.00000 -0.00127 -0.00084 0.51891 Z6 2.80025 0.00000 0.00000 -0.00184 -0.00149 2.79876 X7 -6.11831 0.00000 0.00000 0.00131 0.00126 -6.11705 Y7 -1.60857 -0.00001 0.00000 0.00149 0.00152 -1.60705 Z7 -1.21257 0.00000 0.00000 -0.00341 -0.00286 -1.21543 X8 -6.46271 0.00000 0.00000 -0.00256 -0.00271 -6.46543 Y8 -2.43040 0.00000 0.00000 0.00115 0.00141 -2.42899 Z8 0.65405 0.00000 0.00000 -0.00429 -0.00365 0.65040 X9 -3.75549 0.00000 0.00000 0.00218 0.00210 -3.75339 Y9 -2.82590 0.00000 0.00000 -0.00010 -0.00031 -2.82621 Z9 -2.29689 0.00001 0.00000 0.00021 0.00098 -2.29591 X10 -3.39798 0.00000 0.00000 0.00492 0.00492 -3.39306 Y10 -2.33066 0.00000 0.00000 -0.00109 -0.00154 -2.33220 Z10 -4.25656 0.00000 0.00000 0.00046 0.00119 -4.25538 X11 -1.53791 0.00000 0.00000 0.00010 -0.00005 -1.53795 Y11 -3.21110 0.00000 0.00000 -0.00080 -0.00094 -3.21204 Z11 -0.72301 0.00000 0.00000 0.00293 0.00382 -0.71920 X12 1.03772 0.00000 0.00000 0.00076 0.00062 1.03834 Y12 -3.78375 0.00000 0.00000 -0.00282 -0.00320 -3.78695 Z12 -1.70359 0.00001 0.00000 0.00577 0.00680 -1.69679 X13 1.15978 0.00000 0.00000 0.00277 0.00271 1.16248 Y13 -3.36674 0.00000 0.00000 -0.00469 -0.00531 -3.37205 Z13 -3.71799 0.00000 0.00000 0.00552 0.00650 -3.71149 X14 3.06164 0.00000 0.00000 0.00026 0.00014 3.06178 Y14 -2.26237 0.00000 0.00000 -0.00243 -0.00275 -2.26512 Z14 -0.31517 0.00000 0.00000 0.00610 0.00702 -0.30815 X15 4.91309 0.00000 0.00000 0.00058 0.00047 4.91355 Y15 -2.66463 0.00000 0.00000 -0.00361 -0.00411 -2.66873 Z15 -1.09759 0.00000 0.00000 0.00746 0.00848 -1.08911 X16 2.45940 0.00000 0.00000 0.00128 0.00131 2.46071 Y16 0.52781 0.00000 0.00000 -0.00250 -0.00282 0.52499 Z16 -0.60498 0.00000 0.00000 0.00362 0.00420 -0.60077 X17 2.83336 0.00001 0.00000 0.00207 0.00219 2.83554 Y17 0.97218 0.00000 0.00000 -0.00422 -0.00479 0.96740 Z17 -2.58706 -0.00001 0.00000 0.00343 0.00397 -2.58309 X18 3.76703 0.00000 0.00000 0.00140 0.00147 3.76851 Y18 2.43819 0.00001 0.00000 -0.00165 -0.00184 2.43634 Z18 1.11166 0.00000 0.00000 0.00258 0.00299 1.11464 X19 5.42282 0.00000 0.00000 0.00160 0.00174 5.42456 Y19 3.26890 0.00000 0.00000 -0.00247 -0.00285 3.26605 Z19 0.23389 -0.00001 0.00000 0.00215 0.00252 0.23641 X20 4.33963 0.00000 0.00000 0.00112 0.00109 4.34072 Y20 1.56996 0.00000 0.00000 -0.00062 -0.00064 1.56932 Z20 2.88733 0.00000 0.00000 0.00318 0.00371 2.89103 X21 1.68883 0.00000 0.00000 0.00166 0.00181 1.69063 Y21 4.34388 0.00000 0.00000 -0.00093 -0.00096 4.34292 Z21 1.66343 -0.00001 0.00000 0.00119 0.00131 1.66473 X22 1.96266 0.00000 0.00000 0.00157 0.00171 1.96437 Y22 5.38259 0.00000 0.00000 -0.00002 0.00014 5.38272 Z22 3.40800 0.00000 0.00000 0.00066 0.00067 3.40866 X23 -0.19708 0.00000 0.00000 0.00128 0.00132 -0.19576 Y23 0.84365 0.00000 0.00000 -0.00132 -0.00147 0.84218 Z23 -0.21412 0.00000 0.00000 0.00248 0.00294 -0.21118 X24 -1.86092 0.00000 0.00000 -0.00209 -0.00231 -1.86323 Y24 -3.36752 0.00000 0.00000 0.00014 0.00024 -3.36728 Z24 1.28995 0.00000 0.00000 0.00264 0.00353 1.29348 X25 -0.58824 0.00000 0.00000 0.00088 0.00084 -0.58740 Y25 1.68999 0.00000 0.00000 0.00032 0.00062 1.69061 Z25 3.56951 0.00000 0.00000 0.00206 0.00242 3.57192 X26 -5.62280 0.00000 0.00000 0.00256 0.00263 -5.62017 Y26 0.99181 0.00000 0.00000 0.00113 0.00115 0.99296 Z26 -1.02206 0.00000 0.00000 -0.00180 -0.00152 -1.02359 X27 -8.38112 0.00000 0.00000 0.00404 0.00402 -8.37711 Y27 -2.08675 -0.00001 0.00000 0.00374 0.00368 -2.08307 Z27 -2.90248 0.00000 0.00000 -0.00764 -0.00711 -2.90959 X28 -8.68271 0.00000 0.00000 0.00305 0.00293 -8.67977 Y28 -4.10698 0.00000 0.00000 0.00406 0.00399 -4.10299 Z28 -3.16769 0.00000 0.00000 -0.00899 -0.00824 -3.17593 X29 -10.06691 0.00000 0.00000 0.00308 0.00307 -10.06384 Y29 -1.28191 0.00000 0.00000 0.00470 0.00483 -1.27708 Z29 -2.04207 0.00000 0.00000 -0.01046 -0.01007 -2.05214 X30 -8.09462 0.00000 0.00000 0.00811 0.00819 -8.08643 Y30 -1.20979 0.00000 0.00000 0.00422 0.00394 -1.20586 Z30 -4.74452 0.00000 0.00000 -0.00676 -0.00632 -4.75084 X31 -7.88474 0.00000 0.00000 0.00123 0.00131 -7.88344 Y31 3.28845 0.00000 0.00000 -0.00126 -0.00076 3.28769 Z31 2.18357 0.00000 0.00000 -0.00098 -0.00104 2.18253 X32 -9.42787 0.00000 0.00000 0.00145 0.00147 -9.42640 Y32 1.92795 0.00000 0.00000 -0.00143 -0.00086 1.92709 Z32 2.08387 0.00000 0.00000 -0.00243 -0.00239 2.08148 X33 -7.78938 0.00000 0.00000 0.00049 0.00055 -7.78884 Y33 4.02327 0.00000 0.00000 -0.00264 -0.00192 4.02135 Z33 4.10561 0.00000 0.00000 -0.00041 -0.00055 4.10505 X34 -8.30008 0.00000 0.00000 0.00143 0.00162 -8.29846 Y34 4.84752 0.00000 0.00000 -0.00041 -0.00003 4.84749 Z34 0.90059 0.00000 0.00000 -0.00001 -0.00027 0.90032 X35 -3.76071 0.00000 0.00000 0.00020 -0.00002 -3.76073 Y35 -5.55587 0.00000 0.00000 0.00004 -0.00012 -5.55599 Z35 -1.87160 0.00001 0.00000 0.00125 0.00233 -1.86927 X36 1.53530 -0.00001 0.00000 0.00255 0.00289 1.53819 Y36 6.69219 0.00000 0.00000 -0.00232 -0.00263 6.68957 Z36 -0.81072 -0.00002 0.00000 -0.00017 -0.00032 -0.81104 X37 1.40871 0.00000 0.00000 -0.00042 -0.00067 1.40804 Y37 -5.79099 0.00000 0.00000 -0.00273 -0.00309 -5.79409 Z37 -1.43108 0.00000 0.00000 0.00795 0.00922 -1.42185 X38 3.24546 0.00000 0.00000 -0.00277 -0.00305 3.24241 Y38 -3.38356 0.00002 0.00000 0.00021 0.00028 -3.38328 Z38 3.22118 0.00001 0.00000 0.00707 0.00812 3.22930 X39 -3.07506 0.00000 0.00000 0.00167 0.00144 -3.07362 Y39 -6.43021 0.00000 0.00000 -0.00088 -0.00124 -6.43145 Z39 -3.31818 0.00000 0.00000 0.00251 0.00371 -3.31447 X40 8.22364 -0.00008 0.00000 -0.00715 -0.00708 8.21656 Y40 -0.12253 -0.00008 0.00000 0.00138 0.00052 -0.12201 Z40 -2.77774 -0.00005 0.00000 -0.01172 -0.01088 -2.78863 X41 7.60648 0.00001 0.00000 -0.01020 -0.00998 7.59650 Y41 1.43220 0.00000 0.00000 0.00613 0.00506 1.43726 Z41 -4.86890 0.00004 0.00000 -0.00732 -0.00668 -4.87558 X42 6.18792 -0.00007 0.00000 -0.00890 -0.00870 6.17922 Y42 0.43059 -0.00006 0.00000 0.00667 0.00554 0.43613 Z42 -5.97126 -0.00005 0.00000 -0.00981 -0.00910 -5.98036 X43 6.81632 -0.00002 0.00000 -0.01313 -0.01284 6.80348 Y43 3.24627 0.00006 0.00000 0.00329 0.00233 3.24859 Z43 -4.26951 0.00002 0.00000 -0.00207 -0.00166 -4.27117 X44 9.24514 0.00006 0.00000 -0.01088 -0.01061 9.23453 Y44 1.78500 0.00002 0.00000 0.01223 0.01094 1.79595 Z44 -6.07266 -0.00004 0.00000 -0.00672 -0.00607 -6.07874 X45 9.50824 0.00008 0.00000 -0.00714 -0.00706 9.50118 Y45 0.69372 0.00006 0.00000 0.00041 -0.00040 0.69331 Z45 -1.80208 0.00007 0.00000 -0.01059 -0.00981 -1.81189 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.012842 0.001800 NO RMS Displacement 0.004162 0.001200 NO Predicted change in Energy=-2.043062D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343747 1.410505 0.922415 2 6 0 -1.696425 2.063921 0.762546 3 1 0 -1.738119 2.643526 -0.159449 4 1 0 -1.811821 2.761891 1.593595 5 6 0 -2.859574 1.080078 0.771020 6 1 0 -2.644833 0.274596 1.481038 7 6 0 -3.237005 -0.850416 -0.643177 8 1 0 -3.421356 -1.285365 0.344178 9 6 0 -1.986210 -1.495567 -1.214943 10 1 0 -1.795528 -1.234148 -2.251849 11 6 0 -0.813849 -1.699740 -0.380582 12 6 0 0.549465 -2.003967 -0.897902 13 1 0 0.615159 -1.784411 -1.964034 14 6 0 1.620226 -1.198648 -0.163065 15 1 0 2.600140 -1.412233 -0.576331 16 6 0 1.302154 0.277811 -0.317915 17 1 0 1.500506 0.511924 -1.366912 18 6 0 1.994208 1.289258 0.589843 19 1 0 2.870551 1.728320 0.125102 20 1 0 2.297012 0.830451 1.529869 21 6 0 0.894645 2.298175 0.880940 22 1 0 1.039498 2.848414 1.803787 23 8 0 -0.103591 0.445664 -0.111753 24 1 0 -0.985979 -1.781886 0.684482 25 1 0 -0.310839 0.894632 1.890181 26 8 0 -2.974065 0.525452 -0.541660 27 6 0 -4.432974 -1.102313 -1.539687 28 1 0 -4.593139 -2.171207 -1.680628 29 1 0 -5.325554 -0.675802 -1.085948 30 1 0 -4.279157 -0.638111 -2.514034 31 6 0 -4.171736 1.739770 1.154944 32 1 0 -4.988238 1.019770 1.101471 33 1 0 -4.121675 2.128007 2.172300 34 1 0 -4.391353 2.565184 0.476428 35 8 0 -1.990094 -2.940105 -0.989175 36 17 0 0.813973 3.539966 -0.429183 37 1 0 0.745105 -3.066098 -0.752412 38 35 0 1.715811 -1.790353 1.708873 39 1 0 -1.626489 -3.403377 -1.753939 40 8 0 4.348016 -0.064567 -1.475678 41 6 0 4.019893 0.760565 -2.580046 42 1 0 3.269904 0.230791 -3.164671 43 1 0 3.600246 1.719082 -2.260207 44 1 0 4.886702 0.950375 -3.216728 45 1 0 5.027809 0.366886 -0.958810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510712 0.000000 3 H 2.152916 1.089842 0.000000 4 H 2.105225 1.091385 1.758581 0.000000 5 C 2.541946 1.523461 2.137242 2.145440 0.000000 6 H 2.626280 2.148812 3.020788 2.625493 1.095007 7 C 3.991714 3.583685 3.832530 4.481413 2.422646 8 H 4.132040 3.790532 4.303849 4.531217 2.468424 9 C 3.963741 4.082205 4.278752 5.103357 3.367605 10 H 4.379247 4.469190 4.406562 5.545812 3.952919 11 C 3.404764 4.031231 4.446025 4.979908 3.638484 12 C 3.971146 4.934453 5.232356 5.873384 4.890622 13 H 4.411187 5.252363 5.329266 6.262254 5.268737 14 C 3.441385 4.743552 5.103018 5.527266 5.112114 15 H 4.345176 5.686538 5.953441 6.449596 6.151052 16 C 2.351681 3.653637 3.855513 4.418299 4.376002 17 H 3.074041 4.142903 4.060835 4.979805 4.889156 18 C 2.364601 3.775010 4.040513 4.202621 4.861664 19 H 3.326924 4.623444 4.707272 5.014913 5.802737 20 H 2.771113 4.249443 4.735326 4.540598 5.218097 21 C 1.524236 2.604330 2.851863 2.836877 3.948418 22 H 2.181230 3.030658 3.407555 2.860364 4.404132 23 O 1.434606 2.433161 2.739444 3.345321 2.962635 24 H 3.265032 3.911657 4.567517 4.706848 3.421796 25 H 1.097168 2.135098 3.049056 2.414035 2.789795 26 O 3.137740 2.387510 2.481912 3.303300 1.429632 27 C 5.394254 4.776402 4.816494 5.623164 3.546518 28 H 6.136923 5.682989 5.800585 6.541539 4.425684 29 H 5.762344 4.908522 4.974539 5.598572 3.551409 30 H 5.611904 4.970660 4.771802 5.875405 3.969757 31 C 3.849154 2.527096 2.909793 2.608897 1.518012 32 H 4.664337 3.470037 3.845749 3.656064 2.155006 33 H 4.043484 2.805949 3.374041 2.464170 2.157461 34 H 4.232648 2.756042 2.729493 2.817933 2.153758 35 O 5.029158 5.309900 5.650564 6.262207 4.473941 36 Cl 2.775201 3.146590 2.718370 3.404677 4.581100 37 H 4.902103 5.879903 6.254423 6.782852 5.701344 38 Br 3.886616 5.233958 5.922798 5.760243 5.482070 39 H 5.655241 6.019048 6.254590 7.017896 5.291246 40 O 5.471684 6.787884 6.790233 7.439952 7.635916 41 C 5.633029 6.748923 6.523767 7.445367 7.658904 42 H 5.581619 6.591496 6.319252 7.407530 7.333584 43 H 5.077340 6.108246 5.810845 6.725304 7.164212 44 H 6.685942 7.772527 7.490125 8.443401 8.713424 45 H 5.786342 7.145510 7.183303 7.683186 8.106279 6 7 8 9 10 6 H 0.000000 7 C 2.475602 0.000000 8 H 2.080605 1.094548 0.000000 9 C 3.291744 1.519087 2.129480 0.000000 10 H 4.114860 2.193840 3.063542 1.086220 0.000000 11 C 3.273551 2.581084 2.737897 1.453368 2.163819 12 C 4.588545 3.966475 4.222152 2.605501 2.815100 13 H 5.170646 4.178060 4.676574 2.722442 2.489385 14 C 4.802526 4.893309 5.067777 3.768420 4.003955 15 H 5.881148 5.864501 6.092770 4.631347 4.707544 16 C 4.337620 4.688567 5.019306 3.842248 3.952437 17 H 5.034975 4.982346 5.512059 4.026202 3.833500 18 C 4.831611 5.784819 6.001447 5.182300 5.367019 19 H 5.862708 6.674008 6.979856 5.981414 6.016512 20 H 4.973247 6.178413 6.211463 5.593777 5.942461 21 C 4.121031 5.413602 5.635401 5.204281 5.434032 22 H 4.505885 6.160962 6.254423 6.094081 6.415050 23 O 3.004023 3.432276 3.769867 2.920558 3.203815 24 H 2.759604 2.774425 2.508665 2.165700 3.094742 25 H 2.449361 4.245650 4.100955 4.261657 4.887987 26 O 2.064614 1.404441 2.064906 2.348124 2.722111 27 C 3.770690 1.515759 2.146119 2.499352 2.735083 28 H 4.446794 2.158679 2.501525 2.733025 3.005162 29 H 3.831311 2.142096 2.458211 3.440912 3.759276 30 H 4.411876 2.152036 3.053544 2.771366 2.567569 31 C 2.141146 3.288772 3.220536 4.567307 5.108501 32 H 2.488153 3.099711 2.888298 4.550261 5.149592 33 H 2.468610 4.192917 3.934919 5.400363 6.023963 34 H 3.050634 3.775229 3.973048 5.013497 5.349460 35 O 4.106694 2.457906 2.562129 1.462079 2.131312 36 Cl 5.125907 5.977598 6.466832 5.815071 5.737924 37 H 5.257396 4.558331 4.661857 3.184428 3.472631 38 Br 4.830232 5.562914 5.339278 4.726580 5.322235 39 H 5.002958 3.216390 3.479887 2.014858 2.232049 40 O 7.599812 7.670930 8.072507 6.499090 6.301865 41 C 7.819664 7.681751 8.252824 6.559491 6.156762 42 H 7.521213 7.061644 7.706083 5.865875 5.351439 43 H 7.421891 7.480983 8.069226 6.529551 6.151098 44 H 8.902230 8.709801 9.311413 7.564833 7.096149 45 H 8.051758 8.359940 8.707244 7.261597 7.126934 11 12 13 14 15 11 C 0.000000 12 C 1.489563 0.000000 13 H 2.134608 1.090485 0.000000 14 C 2.494620 1.528088 2.144007 0.000000 15 H 3.431661 2.158431 2.450385 1.084730 0.000000 16 C 2.896913 2.471728 2.726615 1.518248 2.146578 17 H 3.349708 2.730230 2.532499 2.095146 2.352997 18 C 4.214382 3.891786 4.227470 2.626101 3.004192 19 H 5.057877 4.512643 4.668037 3.195856 3.229273 20 H 4.441750 4.120912 4.676910 2.727876 3.091536 21 C 4.526999 4.668175 4.983924 3.720777 4.335837 22 H 5.375134 5.575380 5.986619 4.537011 5.123835 23 O 2.275850 2.654280 2.986768 2.382843 3.313273 24 H 1.082007 2.216044 3.094881 2.801930 3.819234 25 H 3.484272 4.112835 4.784320 3.510934 4.458600 26 O 3.105473 4.352027 4.499016 4.921724 5.901491 27 C 3.846884 5.103878 5.111651 6.208511 7.105547 28 H 4.024355 5.204518 5.230325 6.469527 7.317020 29 H 4.679902 6.026213 6.106728 7.026304 7.976132 30 H 4.205596 5.271910 5.056761 6.375263 7.188789 31 C 5.046135 6.365492 6.712841 6.627086 7.667512 32 H 5.197860 6.618659 6.975587 7.084648 8.143289 33 H 5.666619 6.951180 7.406340 7.034912 8.079051 34 H 5.632280 6.868596 7.066823 7.121409 8.112282 35 O 1.814509 2.708144 3.012195 4.092620 4.855417 36 Cl 5.486956 5.569996 5.544753 4.814076 5.266529 37 H 2.106069 1.089754 1.768512 2.144887 2.491471 38 Br 3.282257 2.863786 3.834282 1.965554 2.479348 39 H 2.334282 2.725055 2.773116 4.234722 4.818278 40 O 5.524299 4.303962 4.138911 3.232635 2.383296 41 C 5.852846 4.745115 4.295182 3.929213 3.278967 42 H 5.306142 4.187263 3.542632 3.711383 3.138091 43 H 5.891143 5.002422 4.612258 4.102636 3.693343 44 H 6.896602 5.737309 5.224402 4.961151 4.216869 45 H 6.223363 5.067565 5.010991 3.833500 3.033996 16 17 18 19 20 16 C 0.000000 17 H 1.092953 0.000000 18 C 1.525119 2.162609 0.000000 19 H 2.181768 2.362784 1.084775 0.000000 20 H 2.170128 3.021128 1.088964 1.763090 0.000000 21 C 2.384363 2.934381 1.520425 2.190943 2.131187 22 H 3.343443 3.965482 2.194562 2.724950 2.393439 23 O 1.430664 2.037877 2.367414 3.247589 2.933578 24 H 3.237701 3.956310 4.280467 5.244739 4.279838 25 H 2.803195 3.746477 2.675790 3.732531 2.633407 26 O 4.289224 4.550056 5.152421 6.004249 5.671729 27 C 6.024049 6.151569 7.180751 8.007840 7.645290 28 H 6.527569 6.665592 7.779653 8.612413 8.172601 29 H 6.739865 6.934315 7.762001 8.626853 8.198464 30 H 6.067362 6.003580 7.259746 7.980186 7.858487 31 C 5.854068 6.327850 6.208153 7.117198 6.543097 32 H 6.491086 6.960935 7.006350 7.950844 7.300290 33 H 6.248385 6.837152 6.372731 7.296711 6.579963 34 H 6.187009 6.505980 6.512776 7.318404 6.989511 35 O 4.652362 4.923766 6.021251 6.830935 6.240348 36 Cl 3.300357 3.243409 2.738076 2.796213 3.657699 37 H 3.417721 3.708165 4.725572 5.317330 4.774967 38 Br 2.925112 3.848023 3.288424 4.027755 2.690436 39 H 4.918359 5.025681 6.373663 7.077322 6.640975 40 O 3.276418 2.907316 3.411690 2.821319 3.747130 41 C 3.568809 2.807282 3.798831 3.094409 4.456973 42 H 3.460964 2.538059 4.104160 3.636576 4.831647 43 H 3.336313 2.581495 3.299529 2.494442 4.105211 44 H 4.658803 3.883348 4.792844 3.979685 5.408425 45 H 3.781426 3.553794 3.528715 2.771665 3.723663 21 22 23 24 25 21 C 0.000000 22 H 1.084156 0.000000 23 O 2.326739 3.278591 0.000000 24 H 4.496915 5.176397 2.524793 0.000000 25 H 2.107533 2.376581 2.062102 3.012188 0.000000 26 O 4.487010 5.196726 2.903585 3.283249 3.625317 27 C 6.768034 7.532265 4.814435 4.158188 5.722218 28 H 7.526804 8.310496 5.428206 4.330926 6.363029 29 H 7.169663 7.828446 5.429147 4.815575 6.039121 30 H 6.849515 7.686841 4.937699 4.731146 6.123231 31 C 5.104421 5.367219 4.452980 4.772048 4.020119 32 H 6.024224 6.338043 5.065697 4.903186 4.745080 33 H 5.182667 5.224222 4.918554 5.228141 4.015380 34 H 5.308173 5.597879 4.819048 5.526018 4.630339 35 O 6.265670 7.105351 3.973939 2.269547 5.080925 36 Cl 1.806923 2.348459 3.243053 5.727320 3.693568 37 H 5.609423 6.449983 3.669223 2.590467 4.877059 38 Br 4.251570 4.688770 3.409498 2.889484 3.368876 39 H 6.768042 7.671362 4.453213 2.997563 5.786487 40 O 4.802287 5.494237 4.683742 6.005580 5.827006 41 C 4.910178 5.697357 4.816094 6.494611 6.225444 42 H 5.126685 6.042536 4.554882 6.081069 6.230083 43 H 4.185980 4.934458 4.467198 6.477764 5.762120 44 H 5.877412 6.603720 5.899037 7.561288 7.286842 45 H 4.919105 5.449454 5.201440 6.594185 6.074243 26 27 28 29 30 26 O 0.000000 27 C 2.402934 0.000000 28 H 3.345238 1.089978 0.000000 29 H 2.696064 1.088343 1.768138 0.000000 30 H 2.635792 1.090181 1.773001 1.770818 0.000000 31 C 2.405712 3.925139 4.849102 3.491115 4.373472 32 H 2.645964 3.433259 4.251884 2.788109 4.040203 33 H 3.354217 4.930590 5.792285 4.463950 5.444073 34 H 2.684346 4.185329 5.208359 3.717222 4.383668 35 O 3.630228 3.106157 2.800920 4.032584 3.586667 36 Cl 4.842435 7.093267 7.963697 7.476486 6.909624 37 H 5.174541 5.593635 5.491745 6.532814 5.851635 38 Br 5.694102 6.988140 7.171933 7.657289 7.422954 39 H 4.326809 3.635541 3.213196 4.644240 3.906544 40 O 7.404957 8.842330 9.188264 9.700694 8.708344 41 C 7.288742 8.718006 9.142678 9.572506 8.416347 42 H 6.778950 7.984490 8.354605 8.889596 7.626706 43 H 6.899255 8.544708 9.088554 9.315807 8.228352 44 H 8.314338 9.689291 10.098082 10.558166 9.328989 45 H 8.014309 9.591787 9.976250 10.406512 9.489381 31 32 33 34 35 31 C 0.000000 32 H 1.089925 0.000000 33 H 1.090067 1.767992 0.000000 34 H 1.090836 1.770665 1.771957 0.000000 35 O 5.590889 5.388904 6.342264 6.182414 0.000000 36 Cl 5.532400 6.508452 5.755168 5.372686 7.082916 37 H 7.135103 7.280276 7.695337 7.720400 2.748316 38 Br 6.887076 7.294519 7.045889 7.601781 4.726005 39 H 6.433649 6.246516 7.227552 6.945698 0.965243 40 O 9.097361 9.745929 9.478965 9.332893 6.976893 41 C 9.056036 9.734845 9.525746 9.129499 7.235038 42 H 8.735794 9.328418 9.312257 8.797833 6.515746 43 H 8.489251 9.249431 8.913046 8.489447 7.387519 44 H 10.089101 10.778039 10.563110 10.115796 8.209028 45 H 9.538573 10.246571 9.829468 9.778192 7.758097 36 37 38 39 40 36 Cl 0.000000 37 H 6.614326 0.000000 38 Br 5.813509 2.937298 0.000000 39 H 7.478024 2.596395 5.075814 0.000000 40 O 5.155315 4.744816 4.477522 6.849802 0.000000 41 C 4.757017 5.357969 5.496435 7.064170 1.417087 42 H 4.946224 4.802404 5.500150 6.258754 2.025403 43 H 3.798893 5.772627 5.623239 7.335846 2.087115 44 H 5.573466 6.273574 6.467432 7.969728 2.086036 45 H 5.301448 5.492680 4.768599 7.689394 0.956776 41 42 43 44 45 41 C 0.000000 42 H 1.088545 0.000000 43 H 1.094146 1.772622 0.000000 44 H 1.092130 1.770465 1.777868 0.000000 45 H 1.949175 2.823928 2.357966 2.336357 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.338143 1.402252 -0.924995 2 6 0 1.690339 2.058159 -0.771359 3 1 0 1.733107 2.642917 0.147328 4 1 0 1.803295 2.751649 -1.606485 5 6 0 2.854653 1.075674 -0.776625 6 1 0 2.639519 0.266012 -1.481752 7 6 0 3.237129 -0.846497 0.647518 8 1 0 3.420105 -1.286694 -0.337765 9 6 0 1.988214 -1.489963 1.225263 10 1 0 1.799211 -1.223026 2.261070 11 6 0 0.814497 -1.700158 0.394309 12 6 0 -0.547452 -2.003140 0.915937 13 1 0 -0.611360 -1.777755 1.980961 14 6 0 -1.620594 -1.203186 0.178716 15 1 0 -2.599453 -1.415647 0.595048 16 6 0 -1.304004 0.274487 0.324767 17 1 0 -1.500620 0.514176 1.372831 18 6 0 -1.999020 1.280059 -0.587246 19 1 0 -2.874996 1.720644 -0.123255 20 1 0 -2.303077 0.815686 -1.524128 21 6 0 -0.901235 2.288659 -0.886050 22 1 0 -1.048524 2.833600 -1.811652 23 8 0 0.101140 0.442873 0.114966 24 1 0 0.984678 -1.788002 -0.670613 25 1 0 0.303997 0.880983 -1.889822 26 8 0 2.972337 0.528472 0.538886 27 6 0 4.435122 -1.091992 1.543101 28 1 0 4.596845 -2.159896 1.689654 29 1 0 5.326314 -0.666937 1.085285 30 1 0 4.282619 -0.622580 2.515156 31 6 0 4.165279 1.734794 -1.166730 32 1 0 4.982750 1.016077 -1.110843 33 1 0 4.112794 2.117325 -2.186123 34 1 0 4.385206 2.564218 -0.493223 35 8 0 1.993404 -2.935724 1.007496 36 17 0 -0.819540 3.537790 0.417012 37 1 0 -0.742091 -3.066294 0.776713 38 35 0 -1.719065 -1.805374 -1.689727 39 1 0 1.631828 -3.395182 1.775517 40 8 0 -4.347219 -0.065103 1.490283 41 6 0 -4.017968 0.766529 2.589427 42 1 0 -3.266219 0.240901 3.175530 43 1 0 -3.600091 1.723759 2.263472 44 1 0 -4.883779 0.958831 3.226719 45 1 0 -5.028523 0.362665 0.972345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2742980 0.1910913 0.1495031 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2471.6219869735 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2471.5783367318 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.42D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000473 -0.000088 -0.000199 Ang= 0.06 deg. 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. Inv3: Mode=1 IEnd= 25369392. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2891. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 362 226. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2891. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 362 226. Error on total polarization charges = 0.01651 SCF Done: E(RwB97XD) = -3883.72254074 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001908 0.000003002 -0.000003105 2 6 -0.000002162 0.000000660 -0.000004971 3 1 -0.000001345 -0.000000467 -0.000003039 4 1 -0.000001405 0.000001425 -0.000002501 5 6 -0.000000713 -0.000000524 -0.000002139 6 1 -0.000000297 0.000000623 0.000000309 7 6 0.000002753 -0.000003106 0.000003133 8 1 0.000000158 -0.000002640 0.000005393 9 6 0.000003042 -0.000003882 0.000005556 10 1 0.000000903 -0.000001349 -0.000001089 11 6 0.000002405 0.000000802 0.000004946 12 6 0.000003355 0.000001227 0.000006830 13 1 0.000001921 -0.000000814 -0.000003487 14 6 0.000000865 0.000000846 0.000003703 15 1 0.000002060 0.000000510 0.000000439 16 6 -0.000000710 0.000002651 0.000000261 17 1 0.000002525 0.000000691 -0.000005745 18 6 -0.000002246 0.000006354 -0.000003024 19 1 0.000001069 0.000002359 -0.000004821 20 1 0.000000197 0.000002272 0.000001520 21 6 -0.000001929 0.000004484 -0.000006033 22 1 -0.000001222 0.000003451 -0.000001660 23 8 -0.000001471 0.000000918 -0.000001261 24 1 0.000000925 0.000000555 0.000004336 25 1 -0.000000309 0.000001418 0.000000183 26 8 -0.000000609 -0.000003646 -0.000001302 27 6 -0.000000743 -0.000010515 0.000004347 28 1 0.000000585 -0.000004487 0.000002758 29 1 -0.000002508 -0.000002997 0.000002102 30 1 0.000000970 -0.000002378 -0.000003436 31 6 -0.000001998 -0.000001114 -0.000003936 32 1 -0.000000728 -0.000000946 -0.000001044 33 1 -0.000000982 0.000000775 -0.000001596 34 1 -0.000001350 -0.000000921 -0.000002796 35 8 0.000002812 -0.000005451 0.000012078 36 17 -0.000006752 0.000002104 -0.000016130 37 1 0.000003256 -0.000005121 0.000004438 38 35 0.000005887 0.000017090 0.000014890 39 1 0.000003075 -0.000003930 0.000000123 40 8 -0.000006735 -0.000024446 0.000002660 41 6 0.000001035 0.000004185 0.000000773 42 1 -0.000021329 -0.000017295 -0.000016508 43 1 -0.000008991 0.000017206 0.000006733 44 1 0.000014794 0.000005156 -0.000014869 45 1 0.000013851 0.000015266 0.000016981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024446 RMS 0.000006231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 19 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03261 0.00007 0.00012 0.00047 0.00073 Eigenvalues --- 0.00084 0.00119 0.00129 0.00151 0.00192 Eigenvalues --- 0.00204 0.00229 0.00242 0.00254 0.00383 Eigenvalues --- 0.00508 0.00613 0.00793 0.00898 0.01078 Eigenvalues --- 0.01155 0.01196 0.01408 0.01623 0.01829 Eigenvalues --- 0.02029 0.02309 0.02349 0.02512 0.02842 Eigenvalues --- 0.03200 0.03290 0.03571 0.04016 0.04159 Eigenvalues --- 0.04386 0.04545 0.04907 0.04948 0.04996 Eigenvalues --- 0.05191 0.05258 0.05397 0.05594 0.05871 Eigenvalues --- 0.05993 0.06149 0.06268 0.06426 0.06489 Eigenvalues --- 0.06758 0.07216 0.07470 0.07805 0.08814 Eigenvalues --- 0.08989 0.09494 0.09549 0.09759 0.10353 Eigenvalues --- 0.10513 0.10760 0.10856 0.11347 0.11554 Eigenvalues --- 0.12578 0.12963 0.13608 0.13642 0.13873 Eigenvalues --- 0.13997 0.14735 0.15736 0.16810 0.17420 Eigenvalues --- 0.17580 0.18388 0.18854 0.19292 0.19408 Eigenvalues --- 0.21103 0.22461 0.24358 0.25684 0.25886 Eigenvalues --- 0.27265 0.30589 0.31901 0.34785 0.36306 Eigenvalues --- 0.36902 0.40009 0.43897 0.45195 0.48186 Eigenvalues --- 0.51292 0.52767 0.56140 0.58340 0.60025 Eigenvalues --- 0.64022 0.67028 0.67838 0.69322 0.72375 Eigenvalues --- 0.74631 0.75193 0.76043 0.76636 0.78404 Eigenvalues --- 0.80192 0.81391 0.82581 0.83367 0.84334 Eigenvalues --- 0.84839 0.85936 0.86303 0.86916 0.87233 Eigenvalues --- 0.88000 0.89484 0.91522 0.93515 0.93843 Eigenvalues --- 0.94885 1.09600 1.10414 1.15508 Eigenvectors required to have negative eigenvalues: Y11 X35 Z35 X11 Y9 1 0.62732 -0.43429 -0.21459 0.21203 -0.19191 X37 Y23 Y24 Y12 X39 1 -0.18439 -0.18303 0.17995 0.14037 -0.13437 RFO step: Lambda0=1.432660240D-11 Lambda=-5.74597030D-08. Linear search not attempted -- option 19 set. TrRot= 0.000079 -0.000131 0.000150 -0.000013 -0.000010 -0.000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.64959 0.00000 0.00000 0.00041 0.00054 -0.64905 Y1 2.66547 0.00000 0.00000 -0.00028 -0.00040 2.66507 Z1 1.74311 0.00000 0.00000 0.00050 0.00065 1.74376 X2 -3.20578 0.00000 0.00000 0.00061 0.00077 -3.20500 Y2 3.90024 0.00000 0.00000 0.00001 -0.00004 3.90020 Z2 1.44100 0.00000 0.00000 -0.00009 0.00003 1.44103 X3 -3.28457 0.00000 0.00000 0.00115 0.00136 -3.28321 Y3 4.99554 0.00000 0.00000 -0.00001 -0.00005 4.99549 Z3 -0.30131 0.00000 0.00000 -0.00012 -0.00001 -0.30132 X4 -3.42385 0.00000 0.00000 0.00041 0.00059 -3.42325 Y4 5.21922 0.00000 0.00000 0.00006 0.00002 5.21923 Z4 3.01146 0.00000 0.00000 -0.00016 -0.00005 3.01141 X5 -5.40381 0.00000 0.00000 0.00036 0.00047 -5.40334 Y5 2.04105 0.00000 0.00000 0.00031 0.00031 2.04136 Z5 1.45702 0.00000 0.00000 -0.00059 -0.00049 1.45653 X6 -4.99801 0.00000 0.00000 -0.00024 -0.00018 -4.99819 Y6 0.51891 0.00000 0.00000 0.00032 0.00031 0.51922 Z6 2.79876 0.00000 0.00000 -0.00040 -0.00030 2.79846 X7 -6.11705 0.00000 0.00000 0.00061 0.00066 -6.11640 Y7 -1.60705 0.00000 0.00000 0.00028 0.00030 -1.60675 Z7 -1.21543 0.00000 0.00000 -0.00065 -0.00056 -1.21599 X8 -6.46543 0.00000 0.00000 0.00000 0.00001 -6.46542 Y8 -2.42899 0.00000 0.00000 0.00037 0.00040 -2.42859 Z8 0.65040 0.00001 0.00000 -0.00071 -0.00063 0.64977 X9 -3.75339 0.00000 0.00000 0.00074 0.00078 -3.75262 Y9 -2.82621 0.00000 0.00000 -0.00005 -0.00009 -2.82630 Z9 -2.29591 0.00001 0.00000 0.00000 0.00011 -2.29580 X10 -3.39306 0.00000 0.00000 0.00135 0.00141 -3.39165 Y10 -2.33220 0.00000 0.00000 -0.00008 -0.00013 -2.33233 Z10 -4.25538 0.00000 0.00000 0.00009 0.00021 -4.25517 X11 -1.53795 0.00000 0.00000 0.00026 0.00027 -1.53768 Y11 -3.21204 0.00000 0.00000 -0.00037 -0.00047 -3.21251 Z11 -0.71920 0.00000 0.00000 0.00060 0.00073 -0.71846 X12 1.03834 0.00000 0.00000 0.00044 0.00044 1.03878 Y12 -3.78695 0.00000 0.00000 -0.00082 -0.00098 -3.78793 Z12 -1.69679 0.00001 0.00000 0.00129 0.00145 -1.69534 X13 1.16248 0.00000 0.00000 0.00101 0.00104 1.16353 Y13 -3.37205 0.00000 0.00000 -0.00111 -0.00127 -3.37331 Z13 -3.71149 0.00000 0.00000 0.00125 0.00141 -3.71007 X14 3.06178 0.00000 0.00000 0.00026 0.00029 3.06207 Y14 -2.26512 0.00000 0.00000 -0.00086 -0.00106 -2.26618 Z14 -0.30815 0.00000 0.00000 0.00160 0.00178 -0.30637 X15 4.91355 0.00000 0.00000 0.00038 0.00040 4.91395 Y15 -2.66873 0.00000 0.00000 -0.00110 -0.00136 -2.67009 Z15 -1.08911 0.00000 0.00000 0.00198 0.00218 -1.08692 X16 2.46071 0.00000 0.00000 0.00054 0.00064 2.46135 Y16 0.52499 0.00000 0.00000 -0.00084 -0.00103 0.52396 Z16 -0.60077 0.00000 0.00000 0.00117 0.00134 -0.59943 X17 2.83554 0.00000 0.00000 0.00083 0.00095 2.83650 Y17 0.96740 0.00000 0.00000 -0.00114 -0.00134 0.96605 Z17 -2.58309 -0.00001 0.00000 0.00115 0.00133 -2.58176 X18 3.76851 0.00000 0.00000 0.00051 0.00063 3.76914 Y18 2.43634 0.00001 0.00000 -0.00077 -0.00099 2.43535 Z18 1.11464 0.00000 0.00000 0.00111 0.00130 1.11594 X19 5.42456 0.00000 0.00000 0.00065 0.00080 5.42536 Y19 3.26605 0.00000 0.00000 -0.00096 -0.00123 3.26483 Z19 0.23641 0.00000 0.00000 0.00117 0.00138 0.23779 X20 4.34072 0.00000 0.00000 0.00027 0.00036 4.34109 Y20 1.56932 0.00000 0.00000 -0.00063 -0.00087 1.56846 Z20 2.89103 0.00000 0.00000 0.00127 0.00146 2.89249 X21 1.69063 0.00000 0.00000 0.00061 0.00078 1.69141 Y21 4.34292 0.00000 0.00000 -0.00053 -0.00070 4.34222 Z21 1.66473 -0.00001 0.00000 0.00069 0.00085 1.66559 X22 1.96437 0.00000 0.00000 0.00048 0.00066 1.96502 Y22 5.38272 0.00000 0.00000 -0.00041 -0.00059 5.38213 Z22 3.40866 0.00000 0.00000 0.00064 0.00081 3.40948 X23 -0.19576 0.00000 0.00000 0.00053 0.00063 -0.19513 Y23 0.84218 0.00000 0.00000 -0.00055 -0.00067 0.84151 Z23 -0.21118 0.00000 0.00000 0.00078 0.00092 -0.21026 X24 -1.86323 0.00000 0.00000 -0.00029 -0.00031 -1.86354 Y24 -3.36728 0.00000 0.00000 -0.00031 -0.00039 -3.36767 Z24 1.29348 0.00000 0.00000 0.00052 0.00065 1.29414 X25 -0.58740 0.00000 0.00000 -0.00001 0.00007 -0.58733 Y25 1.69061 0.00000 0.00000 -0.00009 -0.00021 1.69040 Z25 3.57192 0.00000 0.00000 0.00062 0.00076 3.57269 X26 -5.62017 0.00000 0.00000 0.00088 0.00100 -5.61917 Y26 0.99296 0.00000 0.00000 0.00022 0.00023 0.99319 Z26 -1.02359 0.00000 0.00000 -0.00060 -0.00051 -1.02409 X27 -8.37711 0.00000 0.00000 0.00100 0.00105 -8.37606 Y27 -2.08307 -0.00001 0.00000 0.00054 0.00062 -2.08245 Z27 -2.90959 0.00000 0.00000 -0.00126 -0.00119 -2.91078 X28 -8.67977 0.00000 0.00000 0.00080 0.00080 -8.67897 Y28 -4.10299 0.00000 0.00000 0.00057 0.00066 -4.10233 Z28 -3.17593 0.00000 0.00000 -0.00131 -0.00124 -3.17717 X29 -10.06384 0.00000 0.00000 0.00086 0.00093 -10.06291 Y29 -1.27708 0.00000 0.00000 0.00078 0.00090 -1.27618 Z29 -2.05214 0.00000 0.00000 -0.00174 -0.00169 -2.05383 X30 -8.08643 0.00000 0.00000 0.00163 0.00172 -8.08471 Y30 -1.20586 0.00000 0.00000 0.00047 0.00055 -1.20531 Z30 -4.75084 0.00000 0.00000 -0.00120 -0.00113 -4.75197 X31 -7.88344 0.00000 0.00000 0.00033 0.00047 -7.88297 Y31 3.28769 0.00000 0.00000 0.00072 0.00079 3.28847 Z31 2.18253 0.00000 0.00000 -0.00135 -0.00129 2.18124 X32 -9.42640 0.00000 0.00000 0.00016 0.00026 -9.42614 Y32 1.92709 0.00000 0.00000 0.00095 0.00105 1.92814 Z32 2.08148 0.00000 0.00000 -0.00173 -0.00168 2.07980 X33 -7.78884 0.00000 0.00000 -0.00011 0.00002 -7.78881 Y33 4.02135 0.00000 0.00000 0.00080 0.00087 4.02222 Z33 4.10505 0.00000 0.00000 -0.00136 -0.00129 4.10376 X34 -8.29846 0.00000 0.00000 0.00094 0.00113 -8.29733 Y34 4.84749 0.00000 0.00000 0.00072 0.00079 4.84829 Z34 0.90032 0.00000 0.00000 -0.00156 -0.00149 0.89883 X35 -3.76073 0.00000 0.00000 0.00024 0.00020 -3.76053 Y35 -5.55599 -0.00001 0.00000 -0.00006 -0.00010 -5.55609 Z35 -1.86927 0.00001 0.00000 -0.00002 0.00009 -1.86918 X36 1.53819 -0.00001 0.00000 0.00122 0.00147 1.53966 Y36 6.68957 0.00000 0.00000 -0.00072 -0.00089 6.68868 Z36 -0.81104 -0.00002 0.00000 0.00046 0.00063 -0.81041 X37 1.40804 0.00000 0.00000 0.00014 0.00008 1.40813 Y37 -5.79409 -0.00001 0.00000 -0.00084 -0.00101 -5.79509 Z37 -1.42185 0.00000 0.00000 0.00168 0.00184 -1.42001 X38 3.24241 0.00001 0.00000 -0.00066 -0.00070 3.24171 Y38 -3.38328 0.00002 0.00000 -0.00048 -0.00069 -3.38397 Z38 3.22930 0.00001 0.00000 0.00178 0.00197 3.23127 X39 -3.07362 0.00000 0.00000 0.00057 0.00052 -3.07310 Y39 -6.43145 0.00000 0.00000 -0.00013 -0.00019 -6.43164 Z39 -3.31447 0.00000 0.00000 0.00017 0.00029 -3.31418 X40 8.21656 -0.00001 0.00000 -0.00158 -0.00147 8.21509 Y40 -0.12201 -0.00002 0.00000 0.00097 0.00064 -0.12138 Z40 -2.78863 0.00000 0.00000 -0.00316 -0.00293 -2.79155 X41 7.59650 0.00000 0.00000 -0.00431 -0.00414 7.59236 Y41 1.43726 0.00000 0.00000 0.00172 0.00140 1.43866 Z41 -4.87558 0.00000 0.00000 -0.00189 -0.00166 -4.87724 X42 6.17922 -0.00002 0.00000 -0.00280 -0.00265 6.17658 Y42 0.43613 -0.00002 0.00000 0.00021 -0.00007 0.43606 Z42 -5.98036 -0.00002 0.00000 -0.00264 -0.00243 -5.98279 X43 6.80348 -0.00001 0.00000 -0.00727 -0.00707 6.79641 Y43 3.24859 0.00002 0.00000 -0.00001 -0.00031 3.24828 Z43 -4.27117 0.00001 0.00000 -0.00030 -0.00008 -4.27125 X44 9.23453 0.00001 0.00000 -0.00491 -0.00473 9.22980 Y44 1.79595 0.00001 0.00000 0.00547 0.00511 1.80106 Z44 -6.07874 -0.00001 0.00000 -0.00173 -0.00148 -6.08022 X45 9.50118 0.00001 0.00000 -0.00309 -0.00298 9.49820 Y45 0.69331 0.00002 0.00000 0.00258 0.00221 0.69552 Z45 -1.81189 0.00002 0.00000 -0.00232 -0.00208 -1.81396 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.007067 0.001800 NO RMS Displacement 0.001386 0.001200 NO Predicted change in Energy=-1.080986D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343463 1.410295 0.922757 2 6 0 -1.696015 2.063898 0.762562 3 1 0 -1.737398 2.643497 -0.159452 4 1 0 -1.811507 2.761899 1.593572 5 6 0 -2.859324 1.080243 0.770760 6 1 0 -2.644927 0.274760 1.480881 7 6 0 -3.236657 -0.850255 -0.643473 8 1 0 -3.421350 -1.285152 0.343845 9 6 0 -1.985800 -1.495615 -1.214885 10 1 0 -1.794783 -1.234217 -2.251738 11 6 0 -0.813707 -1.699987 -0.380194 12 6 0 0.549699 -2.004486 -0.897134 13 1 0 0.615711 -1.785081 -1.963286 14 6 0 1.620378 -1.199211 -0.162122 15 1 0 2.600352 -1.412952 -0.575176 16 6 0 1.302491 0.277265 -0.317204 17 1 0 1.501011 0.511213 -1.366206 18 6 0 1.994544 1.288732 0.590532 19 1 0 2.870977 1.727671 0.125831 20 1 0 2.297203 0.829991 1.530642 21 6 0 0.895058 2.297804 0.881392 22 1 0 1.039845 2.848101 1.804218 23 8 0 -0.103259 0.445308 -0.111264 24 1 0 -0.986144 -1.782095 0.684827 25 1 0 -0.310801 0.894520 1.890585 26 8 0 -2.973539 0.525576 -0.541928 27 6 0 -4.432418 -1.101986 -1.540319 28 1 0 -4.592714 -2.170858 -1.681286 29 1 0 -5.325063 -0.675324 -1.086842 30 1 0 -4.278245 -0.637823 -2.514634 31 6 0 -4.171486 1.740185 1.154264 32 1 0 -4.988099 1.020326 1.100581 33 1 0 -4.121662 2.128467 2.171615 34 1 0 -4.390756 2.565603 0.475638 35 8 0 -1.989989 -2.940158 -0.989127 36 17 0 0.814752 3.539496 -0.428849 37 1 0 0.745149 -3.066632 -0.751439 38 35 0 1.715441 -1.790719 1.709913 39 1 0 -1.626215 -3.403475 -1.753787 40 8 0 4.347237 -0.064230 -1.477226 41 6 0 4.017702 0.761304 -2.580923 42 1 0 3.268504 0.230752 -3.165956 43 1 0 3.596506 1.718918 -2.260249 44 1 0 4.884201 0.953077 -3.217512 45 1 0 5.026233 0.368055 -0.959908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510714 0.000000 3 H 2.152910 1.089843 0.000000 4 H 2.105227 1.091386 1.758580 0.000000 5 C 2.541966 1.523460 2.137236 2.145439 0.000000 6 H 2.626344 2.148821 3.020798 2.625481 1.095007 7 C 3.991709 3.583685 3.832540 4.481415 2.422655 8 H 4.132066 3.790546 4.303869 4.531229 2.468446 9 C 3.963723 4.082206 4.278773 5.103356 3.367622 10 H 4.379177 4.469152 4.406543 5.545776 3.952906 11 C 3.404800 4.031276 4.446098 4.979938 3.638533 12 C 3.971205 4.934528 5.232469 5.873443 4.890691 13 H 4.411314 5.252519 5.329470 6.262400 5.268867 14 C 3.441389 4.743562 5.103046 5.527268 5.112134 15 H 4.345179 5.686545 5.953460 6.449601 6.151067 16 C 2.351686 3.653627 3.855498 4.418309 4.375973 17 H 3.074050 4.142880 4.060811 4.979824 4.889063 18 C 2.364620 3.775010 4.040453 4.202658 4.861685 19 H 3.326927 4.623407 4.707149 5.014933 5.802710 20 H 2.771172 4.249502 4.735318 4.540675 5.218220 21 C 1.524244 2.604322 2.851787 2.836914 3.948428 22 H 2.181238 3.030669 3.407483 2.860421 4.404188 23 O 1.434607 2.433161 2.739483 3.345320 2.962600 24 H 3.265119 3.911728 4.567610 4.706902 3.421866 25 H 1.097169 2.135111 3.049057 2.414009 2.789887 26 O 3.137727 2.387507 2.481919 3.303304 1.429632 27 C 5.394242 4.776397 4.816489 5.623171 3.546524 28 H 6.136923 5.682993 5.800588 6.541551 4.425700 29 H 5.762346 4.908525 4.974531 5.598589 3.551418 30 H 5.611858 4.970635 4.771775 5.875394 3.969748 31 C 3.849179 2.527088 2.909743 2.608905 1.518014 32 H 4.664369 3.470030 3.845702 3.656070 2.155007 33 H 4.043538 2.805951 3.373996 2.464181 2.157468 34 H 4.232639 2.756023 2.729417 2.817948 2.153758 35 O 5.029194 5.309935 5.650608 6.262240 4.473988 36 Cl 2.775212 3.146554 2.718246 3.404714 4.581029 37 H 4.902131 5.879950 6.254524 6.782871 5.701393 38 Br 3.886540 5.233888 5.922745 5.760142 5.482053 39 H 5.655239 6.019057 6.254610 7.017905 5.291278 40 O 5.471454 6.787229 6.789043 7.439552 7.635298 41 C 5.631761 6.747015 6.521300 7.443687 7.656957 42 H 5.581685 6.590912 6.318185 7.407181 7.332779 43 H 5.074459 6.104685 5.806783 6.722079 7.160493 44 H 6.684261 7.770080 7.486977 8.441023 8.711180 45 H 5.784836 7.143627 7.180882 7.681500 8.104593 6 7 8 9 10 6 H 0.000000 7 C 2.475618 0.000000 8 H 2.080627 1.094552 0.000000 9 C 3.291783 1.519093 2.129493 0.000000 10 H 4.114876 2.193842 3.063555 1.086224 0.000000 11 C 3.273621 2.581094 2.737905 1.453368 2.163823 12 C 4.588633 3.966495 4.222168 2.605508 2.815113 13 H 5.170783 4.178103 4.676607 2.722454 2.489405 14 C 4.802591 4.893287 5.067782 3.768380 4.003879 15 H 5.881216 5.864466 6.092769 4.631291 4.707443 16 C 4.337652 4.688456 5.019244 3.842108 3.952228 17 H 5.034940 4.982111 5.511882 4.025929 3.833138 18 C 4.831724 5.784764 6.001470 5.182206 5.366821 19 H 5.862791 6.673884 6.979830 5.981253 6.016222 20 H 4.973471 6.178480 6.211616 5.593790 5.942365 21 C 4.121116 5.413554 5.635416 5.204205 5.433868 22 H 4.506015 6.160965 6.254497 6.094045 6.414921 23 O 3.004013 3.432188 3.769794 2.920466 3.203699 24 H 2.759695 2.774440 2.508675 2.165708 3.094751 25 H 2.449511 4.245742 4.101084 4.261727 4.888002 26 O 2.064619 1.404441 2.064913 2.348130 2.722093 27 C 3.770703 1.515765 2.146132 2.499358 2.735091 28 H 4.446821 2.158688 2.501544 2.733035 3.005184 29 H 3.831317 2.142105 2.458226 3.440922 3.759285 30 H 4.411879 2.152040 3.053556 2.771364 2.567564 31 C 2.141152 3.288791 3.220582 4.567329 5.108487 32 H 2.488162 3.099734 2.888353 4.550291 5.149590 33 H 2.468620 4.192940 3.934968 5.400395 6.023958 34 H 3.050638 3.775241 3.973088 5.013499 5.349420 35 O 4.106773 2.457916 2.562158 1.462084 2.131321 36 Cl 5.125910 5.977449 6.466750 5.814920 5.737677 37 H 5.257449 4.558373 4.661870 3.184487 3.472736 38 Br 4.830266 5.562928 5.339322 4.726596 5.322222 39 H 5.003026 3.216403 3.479923 2.014856 2.232051 40 O 7.599715 7.669969 8.072044 6.498080 6.300249 41 C 7.818287 7.679620 8.251167 6.557574 6.154303 42 H 7.520885 7.060355 7.705246 5.864702 5.349654 43 H 7.418702 7.477080 8.065733 6.525960 6.147119 44 H 8.900718 8.707813 9.309947 7.563301 7.094067 45 H 8.050643 8.358215 8.706005 7.259951 7.124770 11 12 13 14 15 11 C 0.000000 12 C 1.489571 0.000000 13 H 2.134633 1.090494 0.000000 14 C 2.494615 1.528092 2.144013 0.000000 15 H 3.431648 2.158413 2.450332 1.084734 0.000000 16 C 2.896858 2.471720 2.726632 1.518250 2.146585 17 H 3.349559 2.730158 2.532435 2.095141 2.353018 18 C 4.214383 3.891788 4.227469 2.626090 3.004160 19 H 5.057845 4.512625 4.667983 3.195865 3.229267 20 H 4.441829 4.120937 4.676916 2.727856 3.091466 21 C 4.527009 4.668204 4.983992 3.720769 4.335819 22 H 5.375166 5.575405 5.986681 4.536986 5.123794 23 O 2.275819 2.654324 2.986895 2.382846 3.313285 24 H 1.082010 2.216049 3.094908 2.801970 3.819271 25 H 3.484368 4.112915 4.784455 3.510950 4.458612 26 O 3.105505 4.352078 4.499123 4.921709 5.901462 27 C 3.846890 5.103888 5.111666 6.208480 7.105494 28 H 4.024357 5.204515 5.230300 6.469503 7.316973 29 H 4.679916 6.026233 6.106759 7.026288 7.976095 30 H 4.205597 5.271917 5.056777 6.375204 7.188700 31 C 5.046189 6.365562 6.712963 6.627112 7.667530 32 H 5.197917 6.618728 6.975692 7.084683 8.143316 33 H 5.666688 6.951268 7.406481 7.034969 8.079108 34 H 5.632316 6.868647 7.066931 7.121397 8.112256 35 O 1.814514 2.708128 3.012119 4.092626 4.855404 36 Cl 5.486933 5.570034 5.544839 4.814096 5.266548 37 H 2.106081 1.089763 1.768531 2.144897 2.491487 38 Br 3.282281 2.863798 3.834296 1.965561 2.479396 39 H 2.334267 2.725000 2.772963 4.234684 4.818213 40 O 5.523995 4.303765 4.137857 3.233178 2.384188 41 C 5.851810 4.744659 4.294076 3.929552 3.280136 42 H 5.305909 4.187570 3.542218 3.712699 3.140117 43 H 5.888420 5.000485 4.609916 4.101547 3.693291 44 H 6.896034 5.737529 5.224040 4.961884 4.218530 45 H 6.222360 5.066779 5.009537 3.833096 3.033958 16 17 18 19 20 16 C 0.000000 17 H 1.092953 0.000000 18 C 1.525119 2.162622 0.000000 19 H 2.181767 2.362785 1.084781 0.000000 20 H 2.170137 3.021137 1.088968 1.763105 0.000000 21 C 2.384368 2.934414 1.520426 2.190931 2.131200 22 H 3.343443 3.965515 2.194565 2.724957 2.393441 23 O 1.430658 2.037868 2.367416 3.247576 2.933608 24 H 3.237728 3.956253 4.280581 5.244837 4.280043 25 H 2.803221 3.746502 2.675847 3.732588 2.633517 26 O 4.289124 4.549861 5.152351 6.004107 5.671766 27 C 6.023912 6.151284 7.180661 8.007658 7.645334 28 H 6.527439 6.665302 7.779581 8.612252 8.172670 29 H 6.739750 6.934060 7.761942 8.626705 8.198545 30 H 6.067181 6.003246 7.259583 7.979912 7.858451 31 C 5.854039 6.327745 6.208182 7.117170 6.543245 32 H 6.491053 6.960803 7.006389 7.950821 7.300466 33 H 6.248408 6.837115 6.372829 7.296771 6.580176 34 H 6.186934 6.505830 6.512730 7.318283 6.989577 35 O 4.652281 4.923538 6.021240 6.830868 6.240455 36 Cl 3.300380 3.243469 2.738062 2.796148 3.657688 37 H 3.417724 3.708132 4.725576 5.317339 4.774980 38 Br 2.925114 3.848036 3.288454 4.027859 2.690485 39 H 4.918225 5.025390 6.373581 7.077172 6.641003 40 O 3.276087 2.905936 3.411934 2.821355 3.748271 41 C 3.568066 2.805676 3.798616 3.094409 4.457556 42 H 3.461612 2.538068 4.105301 3.637947 4.833274 43 H 3.334110 2.578558 3.298226 2.493962 4.104781 44 H 4.658020 3.881823 4.792075 3.978820 5.408573 45 H 3.779890 3.551445 3.527414 2.769930 3.723416 21 22 23 24 25 21 C 0.000000 22 H 1.084157 0.000000 23 O 2.326745 3.278593 0.000000 24 H 4.497014 5.176522 2.524792 0.000000 25 H 2.107551 2.376590 2.062102 3.012343 0.000000 26 O 4.486945 5.196707 2.903518 3.283293 3.625384 27 C 6.767958 7.532248 4.814346 4.158200 5.722312 28 H 7.526745 8.310499 5.428121 4.330932 6.363142 29 H 7.169612 7.828461 5.429070 4.815597 6.039230 30 H 6.849376 7.686756 4.937597 4.731156 6.123286 31 C 5.104436 5.367297 4.452946 4.772131 4.020224 32 H 6.024245 6.338136 5.065656 4.903270 4.745213 33 H 5.182744 5.224366 4.918549 5.228241 4.015502 34 H 5.308124 5.597888 4.818997 5.526085 4.630402 35 O 6.265667 7.105393 3.973887 2.269568 5.081060 36 Cl 1.806925 2.348464 3.243085 5.727376 3.693581 37 H 5.609437 6.449984 3.669243 2.590419 4.877094 38 Br 4.251529 4.688707 3.409425 2.889539 3.368800 39 H 6.767982 7.671341 4.453135 2.997567 5.786582 40 O 4.802064 5.494396 4.683204 6.005871 5.827407 41 C 4.909111 5.696650 4.814706 6.494034 6.224795 42 H 5.127082 6.043183 4.554774 6.081292 6.230620 43 H 4.183639 4.932693 4.464132 6.475434 5.759870 44 H 5.875590 6.602118 5.897572 7.561109 7.285885 45 H 4.917410 5.448147 5.199794 6.593707 6.073418 26 27 28 29 30 26 O 0.000000 27 C 2.402929 0.000000 28 H 3.345238 1.089979 0.000000 29 H 2.696063 1.088346 1.768140 0.000000 30 H 2.635778 1.090186 1.773007 1.770826 0.000000 31 C 2.405705 3.925150 4.849127 3.491129 4.373458 32 H 2.645953 3.433270 4.251914 2.788117 4.040190 33 H 3.354215 4.930603 5.792316 4.463963 5.444061 34 H 2.684335 4.185335 5.208375 3.717241 4.383643 35 O 3.630244 3.106147 2.800908 4.032585 3.586647 36 Cl 4.842277 7.093061 7.963506 7.476295 6.909349 37 H 5.174601 5.593690 5.491794 6.532865 5.851705 38 Br 5.694079 6.988170 7.171998 7.657326 7.422953 39 H 4.326815 3.635546 3.213210 4.644254 3.906531 40 O 7.403810 8.840998 9.187069 9.699444 8.706558 41 C 7.286324 8.715459 9.140360 9.569923 8.413363 42 H 6.777576 7.982674 8.352887 8.887805 7.624438 43 H 6.895084 8.540457 9.084540 9.311480 8.223785 44 H 8.311773 9.686880 10.096082 10.555591 9.326061 45 H 8.012232 9.589784 9.974497 10.404522 9.486952 31 32 33 34 35 31 C 0.000000 32 H 1.089925 0.000000 33 H 1.090068 1.767993 0.000000 34 H 1.090837 1.770664 1.771959 0.000000 35 O 5.590945 5.388968 6.342340 6.182445 0.000000 36 Cl 5.532299 6.508337 5.755137 5.372512 7.082825 37 H 7.135159 7.280339 7.695398 7.720448 2.748358 38 Br 6.887085 7.294567 7.045918 7.601751 4.726122 39 H 6.433693 6.246575 7.227615 6.945712 0.965246 40 O 9.096663 9.745247 9.478618 9.331785 6.976362 41 C 9.053874 9.732678 9.523918 9.126896 7.233739 42 H 8.734766 9.327286 9.311581 8.796420 6.514983 43 H 8.485343 9.245466 8.909504 8.485182 7.384556 44 H 10.086497 10.775562 10.560767 10.112587 8.208378 45 H 9.536796 10.244897 9.827994 9.775975 7.757093 36 37 38 39 40 36 Cl 0.000000 37 H 6.614366 0.000000 38 Br 5.813496 2.937289 0.000000 39 H 7.477876 2.596446 5.075910 0.000000 40 O 5.154065 4.745126 4.479394 6.849027 0.000000 41 C 4.754857 5.358144 5.497682 7.062814 1.417126 42 H 4.945750 4.803120 5.502040 6.257803 2.025460 43 H 3.795614 5.771328 5.623001 7.332955 2.087184 44 H 5.570154 6.274658 6.469078 7.969163 2.086106 45 H 5.298739 5.492560 4.769653 7.688286 0.956830 41 42 43 44 45 41 C 0.000000 42 H 1.088598 0.000000 43 H 1.094195 1.772718 0.000000 44 H 1.092173 1.770562 1.777926 0.000000 45 H 1.949223 2.824024 2.357930 2.336493 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.337754 1.401915 -0.925583 2 6 0 1.689824 2.058095 -0.771989 3 1 0 1.732382 2.643117 0.146540 4 1 0 1.802747 2.751376 -1.607293 5 6 0 2.854327 1.075834 -0.776844 6 1 0 2.639470 0.265958 -1.481811 7 6 0 3.236946 -0.845914 0.647848 8 1 0 3.420151 -1.286340 -0.337294 9 6 0 1.988063 -1.489458 1.225590 10 1 0 1.798851 -1.222246 2.261292 11 6 0 0.814513 -1.700132 0.394521 12 6 0 -0.547452 -2.003276 0.916034 13 1 0 -0.611548 -1.777733 1.981022 14 6 0 -1.620632 -1.203616 0.178543 15 1 0 -2.599491 -1.416141 0.594854 16 6 0 -1.304251 0.274128 0.324354 17 1 0 -1.500907 0.513952 1.372380 18 6 0 -1.999414 1.279432 -0.587841 19 1 0 -2.875434 1.720003 -0.123905 20 1 0 -2.303435 0.814842 -1.524633 21 6 0 -0.901775 2.288134 -0.886846 22 1 0 -1.049135 2.832857 -1.812567 23 8 0 0.100865 0.442686 0.114543 24 1 0 0.984866 -1.788244 -0.670356 25 1 0 0.303744 0.880460 -1.890316 26 8 0 2.971921 0.528978 0.538819 27 6 0 4.434855 -1.090942 1.543683 28 1 0 4.596760 -2.158776 1.690554 29 1 0 5.326040 -0.665843 1.085888 30 1 0 4.282108 -0.621289 2.515589 31 6 0 4.164883 1.735132 -1.166893 32 1 0 4.982493 1.016598 -1.110693 33 1 0 4.112492 2.117407 -2.186387 34 1 0 4.384526 2.564763 -0.493547 35 8 0 1.993573 -2.935288 1.008255 36 17 0 -0.820315 3.537550 0.415960 37 1 0 -0.741888 -3.066493 0.776942 38 35 0 -1.718804 -1.806157 -1.689809 39 1 0 1.631942 -3.394578 1.776353 40 8 0 -4.346186 -0.064315 1.492616 41 6 0 -4.015407 0.768049 2.590797 42 1 0 -3.264355 0.241838 3.177371 43 1 0 -3.596054 1.724289 2.263674 44 1 0 -4.880834 0.962474 3.228038 45 1 0 -5.026775 0.364112 0.974184 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2742373 0.1911129 0.1495291 Basis read from rwf: (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2471.6415132384 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2471.5978601841 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.42D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000134 -0.000045 -0.000044 Ang= 0.02 deg. 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. Inv3: Mode=1 IEnd= 25369392. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 2879. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2550 2175. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2879. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 932 672. Error on total polarization charges = 0.01651 SCF Done: E(RwB97XD) = -3883.72254053 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0022 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001538 0.000002881 -0.000003377 2 6 -0.000002184 0.000000891 -0.000004897 3 1 -0.000001238 -0.000000585 -0.000002730 4 1 -0.000001282 0.000001285 -0.000002623 5 6 -0.000001186 -0.000000570 -0.000002191 6 1 -0.000000189 0.000000854 -0.000000234 7 6 0.000001730 -0.000004292 0.000002876 8 1 0.000000706 -0.000001459 0.000002750 9 6 0.000002309 -0.000004771 0.000004406 10 1 0.000000669 -0.000002789 0.000001152 11 6 0.000002899 -0.000000869 0.000004827 12 6 0.000002725 -0.000001097 0.000005267 13 1 0.000000831 -0.000001566 0.000002643 14 6 0.000001606 0.000002834 0.000003135 15 1 0.000000462 0.000001327 0.000001615 16 6 0.000000100 0.000001369 -0.000000794 17 1 -0.000000960 -0.000000669 0.000000347 18 6 -0.000001061 0.000004531 -0.000003434 19 1 -0.000001416 0.000002169 -0.000001699 20 1 -0.000000382 0.000003336 -0.000001326 21 6 -0.000002659 0.000004561 -0.000005857 22 1 -0.000001295 0.000002867 -0.000003045 23 8 -0.000000407 0.000000614 -0.000001167 24 1 0.000001144 0.000000613 0.000002025 25 1 -0.000000405 0.000002363 -0.000000966 26 8 -0.000000522 -0.000004439 -0.000000931 27 6 0.000000665 -0.000009155 0.000003890 28 1 0.000000851 -0.000004033 0.000002696 29 1 -0.000000483 -0.000003378 0.000001401 30 1 0.000000212 -0.000003910 -0.000000546 31 6 -0.000001529 -0.000001112 -0.000003819 32 1 -0.000000546 -0.000001131 -0.000000765 33 1 -0.000000883 0.000000547 -0.000001970 34 1 -0.000001124 -0.000001484 -0.000002229 35 8 0.000004088 -0.000004669 0.000009741 36 17 -0.000007201 0.000001371 -0.000015361 37 1 0.000001298 0.000000690 0.000003243 38 35 0.000006231 0.000018495 0.000010893 39 1 0.000001814 -0.000002451 0.000003858 40 8 0.000022317 0.000016942 0.000013977 41 6 -0.000003250 0.000001471 -0.000006373 42 1 0.000003781 0.000002705 0.000001885 43 1 0.000003179 -0.000007084 -0.000004092 44 1 -0.000007370 -0.000001608 0.000002123 45 1 -0.000020507 -0.000011596 -0.000014321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022317 RMS 0.000005135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 20 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03261 0.00009 0.00014 0.00043 0.00067 Eigenvalues --- 0.00082 0.00119 0.00128 0.00151 0.00192 Eigenvalues --- 0.00205 0.00229 0.00242 0.00255 0.00383 Eigenvalues --- 0.00508 0.00613 0.00793 0.00898 0.01078 Eigenvalues --- 0.01154 0.01196 0.01408 0.01623 0.01829 Eigenvalues --- 0.02029 0.02309 0.02350 0.02512 0.02842 Eigenvalues --- 0.03200 0.03290 0.03571 0.04016 0.04159 Eigenvalues --- 0.04386 0.04545 0.04907 0.04948 0.04996 Eigenvalues --- 0.05191 0.05258 0.05397 0.05594 0.05871 Eigenvalues --- 0.05993 0.06149 0.06268 0.06426 0.06489 Eigenvalues --- 0.06758 0.07216 0.07470 0.07805 0.08814 Eigenvalues --- 0.08989 0.09495 0.09549 0.09759 0.10353 Eigenvalues --- 0.10513 0.10760 0.10856 0.11347 0.11554 Eigenvalues --- 0.12578 0.12963 0.13608 0.13642 0.13873 Eigenvalues --- 0.13997 0.14735 0.15736 0.16810 0.17420 Eigenvalues --- 0.17580 0.18388 0.18854 0.19293 0.19409 Eigenvalues --- 0.21103 0.22461 0.24358 0.25684 0.25886 Eigenvalues --- 0.27265 0.30589 0.31901 0.34786 0.36310 Eigenvalues --- 0.36902 0.40009 0.43897 0.45195 0.48186 Eigenvalues --- 0.51292 0.52767 0.56140 0.58340 0.60025 Eigenvalues --- 0.64022 0.67029 0.67841 0.69322 0.72375 Eigenvalues --- 0.74631 0.75193 0.76043 0.76636 0.78404 Eigenvalues --- 0.80192 0.81391 0.82582 0.83367 0.84333 Eigenvalues --- 0.84839 0.85937 0.86303 0.86916 0.87233 Eigenvalues --- 0.88000 0.89484 0.91522 0.93515 0.93843 Eigenvalues --- 0.94885 1.09600 1.10414 1.15518 Eigenvectors required to have negative eigenvalues: Y11 X35 Z35 X11 Y9 1 0.62730 -0.43429 -0.21460 0.21203 -0.19191 X37 Y23 Y24 Y12 X39 1 -0.18439 -0.18305 0.17993 0.14037 -0.13437 RFO step: Lambda0=2.448184017D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. TrRot= -0.000011 0.000039 -0.000029 0.000003 0.000002 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.64905 0.00000 0.00000 -0.00008 -0.00011 -0.64916 Y1 2.66507 0.00000 0.00000 0.00008 0.00012 2.66519 Z1 1.74376 0.00000 0.00000 -0.00006 -0.00009 1.74367 X2 -3.20500 0.00000 0.00000 -0.00015 -0.00018 -3.20518 Y2 3.90020 0.00000 0.00000 -0.00001 0.00001 3.90022 Z2 1.44103 0.00000 0.00000 0.00010 0.00007 1.44110 X3 -3.28321 0.00000 0.00000 -0.00028 -0.00032 -3.28352 Y3 4.99549 0.00000 0.00000 0.00004 0.00006 4.99555 Z3 -0.30132 0.00000 0.00000 0.00013 0.00011 -0.30121 X4 -3.42325 0.00000 0.00000 -0.00012 -0.00016 -3.42341 Y4 5.21923 0.00000 0.00000 -0.00006 -0.00004 5.21919 Z4 3.01141 0.00000 0.00000 0.00015 0.00012 3.01154 X5 -5.40334 0.00000 0.00000 -0.00006 -0.00008 -5.40342 Y5 2.04136 0.00000 0.00000 -0.00010 -0.00009 2.04127 Z5 1.45653 0.00000 0.00000 0.00015 0.00013 1.45665 X6 -4.99819 0.00000 0.00000 0.00008 0.00007 -4.99812 Y6 0.51922 0.00000 0.00000 -0.00013 -0.00012 0.51910 Z6 2.79846 0.00000 0.00000 0.00007 0.00005 2.79851 X7 -6.11640 0.00000 0.00000 -0.00009 -0.00009 -6.11648 Y7 -1.60675 0.00000 0.00000 -0.00003 -0.00003 -1.60678 Z7 -1.21599 0.00000 0.00000 0.00007 0.00005 -1.21594 X8 -6.46542 0.00000 0.00000 0.00001 0.00001 -6.46540 Y8 -2.42859 0.00000 0.00000 -0.00010 -0.00009 -2.42868 Z8 0.64977 0.00000 0.00000 0.00006 0.00004 0.64982 X9 -3.75262 0.00000 0.00000 -0.00009 -0.00008 -3.75270 Y9 -2.82630 0.00000 0.00000 0.00006 0.00008 -2.82622 Z9 -2.29580 0.00000 0.00000 -0.00004 -0.00007 -2.29587 X10 -3.39165 0.00000 0.00000 -0.00018 -0.00018 -3.39183 Y10 -2.33233 0.00000 0.00000 0.00010 0.00012 -2.33221 Z10 -4.25517 0.00000 0.00000 -0.00005 -0.00008 -4.25525 X11 -1.53768 0.00000 0.00000 -0.00001 0.00000 -1.53769 Y11 -3.21251 0.00000 0.00000 0.00011 0.00014 -3.21237 Z11 -0.71846 0.00000 0.00000 -0.00014 -0.00016 -0.71863 X12 1.03878 0.00000 0.00000 -0.00003 -0.00002 1.03876 Y12 -3.78793 0.00000 0.00000 0.00020 0.00025 -3.78768 Z12 -1.69534 0.00001 0.00000 -0.00024 -0.00027 -1.69561 X13 1.16353 0.00000 0.00000 -0.00012 -0.00012 1.16341 Y13 -3.37331 0.00000 0.00000 0.00023 0.00027 -3.37304 Z13 -3.71007 0.00000 0.00000 -0.00024 -0.00027 -3.71035 X14 3.06207 0.00000 0.00000 -0.00003 -0.00002 3.06205 Y14 -2.26618 0.00000 0.00000 0.00025 0.00030 -2.26588 Z14 -0.30637 0.00000 0.00000 -0.00031 -0.00034 -0.30670 X15 4.91395 0.00000 0.00000 -0.00004 -0.00003 4.91392 Y15 -2.67009 0.00000 0.00000 0.00032 0.00039 -2.66970 Z15 -1.08692 0.00000 0.00000 -0.00037 -0.00041 -1.08733 X16 2.46135 0.00000 0.00000 -0.00012 -0.00014 2.46122 Y16 0.52396 0.00000 0.00000 0.00023 0.00028 0.52424 Z16 -0.59943 0.00000 0.00000 -0.00024 -0.00028 -0.59970 X17 2.83650 0.00000 0.00000 -0.00022 -0.00024 2.83626 Y17 0.96605 0.00000 0.00000 0.00027 0.00032 0.96638 Z17 -2.58176 0.00000 0.00000 -0.00025 -0.00029 -2.58204 X18 3.76914 0.00000 0.00000 -0.00010 -0.00013 3.76902 Y18 2.43535 0.00000 0.00000 0.00025 0.00031 2.43566 Z18 1.11594 0.00000 0.00000 -0.00027 -0.00031 1.11564 X19 5.42536 0.00000 0.00000 -0.00018 -0.00020 5.42516 Y19 3.26483 0.00000 0.00000 0.00032 0.00039 3.26522 Z19 0.23779 0.00000 0.00000 -0.00034 -0.00037 0.23741 X20 4.34109 0.00000 0.00000 0.00002 0.00000 4.34109 Y20 1.56846 0.00000 0.00000 0.00024 0.00030 1.56875 Z20 2.89249 0.00000 0.00000 -0.00032 -0.00036 2.89214 X21 1.69141 0.00000 0.00000 -0.00014 -0.00018 1.69124 Y21 4.34222 0.00000 0.00000 0.00017 0.00021 4.34243 Z21 1.66559 -0.00001 0.00000 -0.00013 -0.00016 1.66542 X22 1.96502 0.00000 0.00000 -0.00010 -0.00013 1.96489 Y22 5.38213 0.00000 0.00000 0.00013 0.00018 5.38231 Z22 3.40948 0.00000 0.00000 -0.00012 -0.00015 3.40932 X23 -0.19513 0.00000 0.00000 -0.00011 -0.00013 -0.19526 Y23 0.84151 0.00000 0.00000 0.00015 0.00019 0.84170 Z23 -0.21026 0.00000 0.00000 -0.00013 -0.00016 -0.21042 X24 -1.86354 0.00000 0.00000 0.00008 0.00009 -1.86345 Y24 -3.36767 0.00000 0.00000 0.00008 0.00011 -3.36757 Z24 1.29414 0.00000 0.00000 -0.00013 -0.00015 1.29398 X25 -0.58733 0.00000 0.00000 0.00004 0.00003 -0.58730 Y25 1.69040 0.00000 0.00000 0.00004 0.00007 1.69047 Z25 3.57269 0.00000 0.00000 -0.00009 -0.00012 3.57257 X26 -5.61917 0.00000 0.00000 -0.00016 -0.00018 -5.61935 Y26 0.99319 0.00000 0.00000 -0.00002 -0.00002 0.99318 Z26 -1.02409 0.00000 0.00000 0.00012 0.00010 -1.02399 X27 -8.37606 0.00000 0.00000 -0.00014 -0.00014 -8.37620 Y27 -2.08245 -0.00001 0.00000 -0.00006 -0.00007 -2.08252 Z27 -2.91078 0.00000 0.00000 0.00014 0.00012 -2.91066 X28 -8.67897 0.00000 0.00000 -0.00008 -0.00008 -8.67905 Y28 -4.10233 0.00000 0.00000 -0.00006 -0.00007 -4.10240 Z28 -3.17717 0.00000 0.00000 0.00010 0.00008 -3.17709 X29 -10.06291 0.00000 0.00000 -0.00014 -0.00014 -10.06305 Y29 -1.27618 0.00000 0.00000 -0.00014 -0.00016 -1.27634 Z29 -2.05383 0.00000 0.00000 0.00023 0.00021 -2.05362 X30 -8.08471 0.00000 0.00000 -0.00024 -0.00025 -8.08496 Y30 -1.20531 0.00000 0.00000 0.00000 -0.00001 -1.20532 Z30 -4.75197 0.00000 0.00000 0.00014 0.00013 -4.75184 X31 -7.88297 0.00000 0.00000 -0.00008 -0.00011 -7.88307 Y31 3.28847 0.00000 0.00000 -0.00025 -0.00025 3.28822 Z31 2.18124 0.00000 0.00000 0.00034 0.00032 2.18156 X32 -9.42614 0.00000 0.00000 -0.00002 -0.00004 -9.42618 Y32 1.92814 0.00000 0.00000 -0.00031 -0.00033 1.92781 Z32 2.07980 0.00000 0.00000 0.00035 0.00034 2.08014 X33 -7.78881 0.00000 0.00000 -0.00001 -0.00004 -7.78885 Y33 4.02222 0.00000 0.00000 -0.00034 -0.00034 4.02188 Z33 4.10376 0.00000 0.00000 0.00037 0.00035 4.10411 X34 -8.29733 0.00000 0.00000 -0.00022 -0.00025 -8.29758 Y34 4.84829 0.00000 0.00000 -0.00020 -0.00021 4.84808 Z34 0.89883 0.00000 0.00000 0.00044 0.00042 0.89925 X35 -3.76053 0.00000 0.00000 0.00002 0.00003 -3.76050 Y35 -5.55609 0.00000 0.00000 0.00006 0.00007 -5.55602 Z35 -1.86918 0.00001 0.00000 -0.00008 -0.00010 -1.86928 X36 1.53966 -0.00001 0.00000 -0.00034 -0.00039 1.53927 Y36 6.68868 0.00000 0.00000 0.00022 0.00027 6.68895 Z36 -0.81041 -0.00002 0.00000 -0.00007 -0.00010 -0.81051 X37 1.40813 0.00000 0.00000 0.00004 0.00006 1.40819 Y37 -5.79509 0.00000 0.00000 0.00021 0.00026 -5.79484 Z37 -1.42001 0.00000 0.00000 -0.00028 -0.00031 -1.42032 X38 3.24171 0.00001 0.00000 0.00016 0.00017 3.24188 Y38 -3.38397 0.00002 0.00000 0.00021 0.00027 -3.38370 Z38 3.23127 0.00001 0.00000 -0.00033 -0.00036 3.23090 X39 -3.07310 0.00000 0.00000 -0.00002 0.00000 -3.07310 Y39 -6.43164 0.00000 0.00000 0.00009 0.00011 -6.43152 Z39 -3.31418 0.00000 0.00000 -0.00012 -0.00014 -3.31432 X40 8.21509 0.00002 0.00000 0.00047 0.00045 8.21554 Y40 -0.12138 0.00002 0.00000 -0.00052 -0.00043 -0.12181 Z40 -2.79155 0.00001 0.00000 0.00056 0.00052 -2.79103 X41 7.59236 0.00000 0.00000 0.00064 0.00062 7.59298 Y41 1.43866 0.00000 0.00000 -0.00061 -0.00053 1.43813 Z41 -4.87724 -0.00001 0.00000 0.00045 0.00041 -4.87683 X42 6.17658 0.00000 0.00000 0.00020 0.00018 6.17676 Y42 0.43606 0.00000 0.00000 -0.00030 -0.00022 0.43584 Z42 -5.98279 0.00000 0.00000 0.00078 0.00074 -5.98205 X43 6.79641 0.00000 0.00000 0.00130 0.00126 6.79767 Y43 3.24828 -0.00001 0.00000 -0.00032 -0.00024 3.24804 Z43 -4.27125 0.00000 0.00000 0.00033 0.00030 -4.27096 X44 9.22980 -0.00001 0.00000 0.00055 0.00052 9.23033 Y44 1.80106 0.00000 0.00000 -0.00126 -0.00117 1.79989 Z44 -6.08022 0.00000 0.00000 0.00017 0.00013 -6.08009 X45 9.49820 -0.00002 0.00000 0.00069 0.00067 9.49887 Y45 0.69552 -0.00001 0.00000 -0.00077 -0.00067 0.69485 Z45 -1.81396 -0.00001 0.00000 0.00036 0.00032 -1.81364 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001264 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-6.130109D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343463 1.410295 0.922757 2 6 0 -1.696015 2.063898 0.762562 3 1 0 -1.737398 2.643497 -0.159452 4 1 0 -1.811507 2.761899 1.593572 5 6 0 -2.859324 1.080243 0.770760 6 1 0 -2.644927 0.274760 1.480881 7 6 0 -3.236657 -0.850255 -0.643473 8 1 0 -3.421350 -1.285152 0.343845 9 6 0 -1.985800 -1.495615 -1.214885 10 1 0 -1.794783 -1.234217 -2.251738 11 6 0 -0.813707 -1.699987 -0.380194 12 6 0 0.549699 -2.004486 -0.897134 13 1 0 0.615711 -1.785081 -1.963286 14 6 0 1.620378 -1.199211 -0.162122 15 1 0 2.600352 -1.412952 -0.575176 16 6 0 1.302491 0.277265 -0.317204 17 1 0 1.501011 0.511213 -1.366206 18 6 0 1.994544 1.288732 0.590532 19 1 0 2.870977 1.727671 0.125831 20 1 0 2.297203 0.829991 1.530642 21 6 0 0.895058 2.297804 0.881392 22 1 0 1.039845 2.848101 1.804218 23 8 0 -0.103259 0.445308 -0.111264 24 1 0 -0.986144 -1.782095 0.684827 25 1 0 -0.310801 0.894520 1.890585 26 8 0 -2.973539 0.525576 -0.541928 27 6 0 -4.432418 -1.101986 -1.540319 28 1 0 -4.592714 -2.170858 -1.681286 29 1 0 -5.325063 -0.675324 -1.086842 30 1 0 -4.278245 -0.637823 -2.514634 31 6 0 -4.171486 1.740185 1.154264 32 1 0 -4.988099 1.020326 1.100581 33 1 0 -4.121662 2.128467 2.171615 34 1 0 -4.390756 2.565603 0.475638 35 8 0 -1.989989 -2.940158 -0.989127 36 17 0 0.814752 3.539496 -0.428849 37 1 0 0.745149 -3.066632 -0.751439 38 35 0 1.715441 -1.790719 1.709913 39 1 0 -1.626215 -3.403475 -1.753787 40 8 0 4.347237 -0.064230 -1.477226 41 6 0 4.017702 0.761304 -2.580923 42 1 0 3.268504 0.230752 -3.165956 43 1 0 3.596506 1.718918 -2.260249 44 1 0 4.884201 0.953077 -3.217512 45 1 0 5.026233 0.368055 -0.959908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510714 0.000000 3 H 2.152910 1.089843 0.000000 4 H 2.105227 1.091386 1.758580 0.000000 5 C 2.541966 1.523460 2.137236 2.145439 0.000000 6 H 2.626344 2.148821 3.020798 2.625481 1.095007 7 C 3.991709 3.583685 3.832540 4.481415 2.422655 8 H 4.132066 3.790546 4.303869 4.531229 2.468446 9 C 3.963723 4.082206 4.278773 5.103356 3.367622 10 H 4.379177 4.469152 4.406543 5.545776 3.952906 11 C 3.404800 4.031276 4.446098 4.979938 3.638533 12 C 3.971205 4.934528 5.232469 5.873443 4.890691 13 H 4.411314 5.252519 5.329470 6.262400 5.268867 14 C 3.441389 4.743562 5.103046 5.527268 5.112134 15 H 4.345179 5.686545 5.953460 6.449601 6.151067 16 C 2.351686 3.653627 3.855498 4.418309 4.375973 17 H 3.074050 4.142880 4.060811 4.979824 4.889063 18 C 2.364620 3.775010 4.040453 4.202658 4.861685 19 H 3.326927 4.623407 4.707149 5.014933 5.802710 20 H 2.771172 4.249502 4.735318 4.540675 5.218220 21 C 1.524244 2.604322 2.851787 2.836914 3.948428 22 H 2.181238 3.030669 3.407483 2.860421 4.404188 23 O 1.434607 2.433161 2.739483 3.345320 2.962600 24 H 3.265119 3.911728 4.567610 4.706902 3.421866 25 H 1.097169 2.135111 3.049057 2.414009 2.789887 26 O 3.137727 2.387507 2.481919 3.303304 1.429632 27 C 5.394242 4.776397 4.816489 5.623171 3.546524 28 H 6.136923 5.682993 5.800588 6.541551 4.425700 29 H 5.762346 4.908525 4.974531 5.598589 3.551418 30 H 5.611858 4.970635 4.771775 5.875394 3.969748 31 C 3.849179 2.527088 2.909743 2.608905 1.518014 32 H 4.664369 3.470030 3.845702 3.656070 2.155007 33 H 4.043538 2.805951 3.373996 2.464181 2.157468 34 H 4.232639 2.756023 2.729417 2.817948 2.153758 35 O 5.029194 5.309935 5.650608 6.262240 4.473988 36 Cl 2.775212 3.146554 2.718246 3.404714 4.581029 37 H 4.902131 5.879950 6.254524 6.782871 5.701393 38 Br 3.886540 5.233888 5.922745 5.760142 5.482053 39 H 5.655239 6.019057 6.254610 7.017905 5.291278 40 O 5.471454 6.787229 6.789043 7.439552 7.635298 41 C 5.631761 6.747015 6.521300 7.443687 7.656957 42 H 5.581685 6.590912 6.318185 7.407181 7.332779 43 H 5.074459 6.104685 5.806783 6.722079 7.160493 44 H 6.684261 7.770080 7.486977 8.441023 8.711180 45 H 5.784836 7.143627 7.180882 7.681500 8.104593 6 7 8 9 10 6 H 0.000000 7 C 2.475618 0.000000 8 H 2.080627 1.094552 0.000000 9 C 3.291783 1.519093 2.129493 0.000000 10 H 4.114876 2.193842 3.063555 1.086224 0.000000 11 C 3.273621 2.581094 2.737905 1.453368 2.163823 12 C 4.588633 3.966495 4.222168 2.605508 2.815113 13 H 5.170783 4.178103 4.676607 2.722454 2.489405 14 C 4.802591 4.893287 5.067782 3.768380 4.003879 15 H 5.881216 5.864466 6.092769 4.631291 4.707443 16 C 4.337652 4.688456 5.019244 3.842108 3.952228 17 H 5.034940 4.982111 5.511882 4.025929 3.833138 18 C 4.831724 5.784764 6.001470 5.182206 5.366821 19 H 5.862791 6.673884 6.979830 5.981253 6.016222 20 H 4.973471 6.178480 6.211616 5.593790 5.942365 21 C 4.121116 5.413554 5.635416 5.204205 5.433868 22 H 4.506015 6.160965 6.254497 6.094045 6.414921 23 O 3.004013 3.432188 3.769794 2.920466 3.203699 24 H 2.759695 2.774440 2.508675 2.165708 3.094751 25 H 2.449511 4.245742 4.101084 4.261727 4.888002 26 O 2.064619 1.404441 2.064913 2.348130 2.722093 27 C 3.770703 1.515765 2.146132 2.499358 2.735091 28 H 4.446821 2.158688 2.501544 2.733035 3.005184 29 H 3.831317 2.142105 2.458226 3.440922 3.759285 30 H 4.411879 2.152040 3.053556 2.771364 2.567564 31 C 2.141152 3.288791 3.220582 4.567329 5.108487 32 H 2.488162 3.099734 2.888353 4.550291 5.149590 33 H 2.468620 4.192940 3.934968 5.400395 6.023958 34 H 3.050638 3.775241 3.973088 5.013499 5.349420 35 O 4.106773 2.457916 2.562158 1.462084 2.131321 36 Cl 5.125910 5.977449 6.466750 5.814920 5.737677 37 H 5.257449 4.558373 4.661870 3.184487 3.472736 38 Br 4.830266 5.562928 5.339322 4.726596 5.322222 39 H 5.003026 3.216403 3.479923 2.014856 2.232051 40 O 7.599715 7.669969 8.072044 6.498080 6.300249 41 C 7.818287 7.679620 8.251167 6.557574 6.154303 42 H 7.520885 7.060355 7.705246 5.864702 5.349654 43 H 7.418702 7.477080 8.065733 6.525960 6.147119 44 H 8.900718 8.707813 9.309947 7.563301 7.094067 45 H 8.050643 8.358215 8.706005 7.259951 7.124770 11 12 13 14 15 11 C 0.000000 12 C 1.489571 0.000000 13 H 2.134633 1.090494 0.000000 14 C 2.494615 1.528092 2.144013 0.000000 15 H 3.431648 2.158413 2.450332 1.084734 0.000000 16 C 2.896858 2.471720 2.726632 1.518250 2.146585 17 H 3.349559 2.730158 2.532435 2.095141 2.353018 18 C 4.214383 3.891788 4.227469 2.626090 3.004160 19 H 5.057845 4.512625 4.667983 3.195865 3.229267 20 H 4.441829 4.120937 4.676916 2.727856 3.091466 21 C 4.527009 4.668204 4.983992 3.720769 4.335819 22 H 5.375166 5.575405 5.986681 4.536986 5.123794 23 O 2.275819 2.654324 2.986895 2.382846 3.313285 24 H 1.082010 2.216049 3.094908 2.801970 3.819271 25 H 3.484368 4.112915 4.784455 3.510950 4.458612 26 O 3.105505 4.352078 4.499123 4.921709 5.901462 27 C 3.846890 5.103888 5.111666 6.208480 7.105494 28 H 4.024357 5.204515 5.230300 6.469503 7.316973 29 H 4.679916 6.026233 6.106759 7.026288 7.976095 30 H 4.205597 5.271917 5.056777 6.375204 7.188700 31 C 5.046189 6.365562 6.712963 6.627112 7.667530 32 H 5.197917 6.618728 6.975692 7.084683 8.143316 33 H 5.666688 6.951268 7.406481 7.034969 8.079108 34 H 5.632316 6.868647 7.066931 7.121397 8.112256 35 O 1.814514 2.708128 3.012119 4.092626 4.855404 36 Cl 5.486933 5.570034 5.544839 4.814096 5.266548 37 H 2.106081 1.089763 1.768531 2.144897 2.491487 38 Br 3.282281 2.863798 3.834296 1.965561 2.479396 39 H 2.334267 2.725000 2.772963 4.234684 4.818213 40 O 5.523995 4.303765 4.137857 3.233178 2.384188 41 C 5.851810 4.744659 4.294076 3.929552 3.280136 42 H 5.305909 4.187570 3.542218 3.712699 3.140117 43 H 5.888420 5.000485 4.609916 4.101547 3.693291 44 H 6.896034 5.737529 5.224040 4.961884 4.218530 45 H 6.222360 5.066779 5.009537 3.833096 3.033958 16 17 18 19 20 16 C 0.000000 17 H 1.092953 0.000000 18 C 1.525119 2.162622 0.000000 19 H 2.181767 2.362785 1.084781 0.000000 20 H 2.170137 3.021137 1.088968 1.763105 0.000000 21 C 2.384368 2.934414 1.520426 2.190931 2.131200 22 H 3.343443 3.965515 2.194565 2.724957 2.393441 23 O 1.430658 2.037868 2.367416 3.247576 2.933608 24 H 3.237728 3.956253 4.280581 5.244837 4.280043 25 H 2.803221 3.746502 2.675847 3.732588 2.633517 26 O 4.289124 4.549861 5.152351 6.004107 5.671766 27 C 6.023912 6.151284 7.180661 8.007658 7.645334 28 H 6.527439 6.665302 7.779581 8.612252 8.172670 29 H 6.739750 6.934060 7.761942 8.626705 8.198545 30 H 6.067181 6.003246 7.259583 7.979912 7.858451 31 C 5.854039 6.327745 6.208182 7.117170 6.543245 32 H 6.491053 6.960803 7.006389 7.950821 7.300466 33 H 6.248408 6.837115 6.372829 7.296771 6.580176 34 H 6.186934 6.505830 6.512730 7.318283 6.989577 35 O 4.652281 4.923538 6.021240 6.830868 6.240455 36 Cl 3.300380 3.243469 2.738062 2.796148 3.657688 37 H 3.417724 3.708132 4.725576 5.317339 4.774980 38 Br 2.925114 3.848036 3.288454 4.027859 2.690485 39 H 4.918225 5.025390 6.373581 7.077172 6.641003 40 O 3.276087 2.905936 3.411934 2.821355 3.748271 41 C 3.568066 2.805676 3.798616 3.094409 4.457556 42 H 3.461612 2.538068 4.105301 3.637947 4.833274 43 H 3.334110 2.578558 3.298226 2.493962 4.104781 44 H 4.658020 3.881823 4.792075 3.978820 5.408573 45 H 3.779890 3.551445 3.527414 2.769930 3.723416 21 22 23 24 25 21 C 0.000000 22 H 1.084157 0.000000 23 O 2.326745 3.278593 0.000000 24 H 4.497014 5.176522 2.524792 0.000000 25 H 2.107551 2.376590 2.062102 3.012343 0.000000 26 O 4.486945 5.196707 2.903518 3.283293 3.625384 27 C 6.767958 7.532248 4.814346 4.158200 5.722312 28 H 7.526745 8.310499 5.428121 4.330932 6.363142 29 H 7.169612 7.828461 5.429070 4.815597 6.039230 30 H 6.849376 7.686756 4.937597 4.731156 6.123286 31 C 5.104436 5.367297 4.452946 4.772131 4.020224 32 H 6.024245 6.338136 5.065656 4.903270 4.745213 33 H 5.182744 5.224366 4.918549 5.228241 4.015502 34 H 5.308124 5.597888 4.818997 5.526085 4.630402 35 O 6.265667 7.105393 3.973887 2.269568 5.081060 36 Cl 1.806925 2.348464 3.243085 5.727376 3.693581 37 H 5.609437 6.449984 3.669243 2.590419 4.877094 38 Br 4.251529 4.688707 3.409425 2.889539 3.368800 39 H 6.767982 7.671341 4.453135 2.997567 5.786582 40 O 4.802064 5.494396 4.683204 6.005871 5.827407 41 C 4.909111 5.696650 4.814706 6.494034 6.224795 42 H 5.127082 6.043183 4.554774 6.081292 6.230620 43 H 4.183639 4.932693 4.464132 6.475434 5.759870 44 H 5.875590 6.602118 5.897572 7.561109 7.285885 45 H 4.917410 5.448147 5.199794 6.593707 6.073418 26 27 28 29 30 26 O 0.000000 27 C 2.402929 0.000000 28 H 3.345238 1.089979 0.000000 29 H 2.696063 1.088346 1.768140 0.000000 30 H 2.635778 1.090186 1.773007 1.770826 0.000000 31 C 2.405705 3.925150 4.849127 3.491129 4.373458 32 H 2.645953 3.433270 4.251914 2.788117 4.040190 33 H 3.354215 4.930603 5.792316 4.463963 5.444061 34 H 2.684335 4.185335 5.208375 3.717241 4.383643 35 O 3.630244 3.106147 2.800908 4.032585 3.586647 36 Cl 4.842277 7.093061 7.963506 7.476295 6.909349 37 H 5.174601 5.593690 5.491794 6.532865 5.851705 38 Br 5.694079 6.988170 7.171998 7.657326 7.422953 39 H 4.326815 3.635546 3.213210 4.644254 3.906531 40 O 7.403810 8.840998 9.187069 9.699444 8.706558 41 C 7.286324 8.715459 9.140360 9.569923 8.413363 42 H 6.777576 7.982674 8.352887 8.887805 7.624438 43 H 6.895084 8.540457 9.084540 9.311480 8.223785 44 H 8.311773 9.686880 10.096082 10.555591 9.326061 45 H 8.012232 9.589784 9.974497 10.404522 9.486952 31 32 33 34 35 31 C 0.000000 32 H 1.089925 0.000000 33 H 1.090068 1.767993 0.000000 34 H 1.090837 1.770664 1.771959 0.000000 35 O 5.590945 5.388968 6.342340 6.182445 0.000000 36 Cl 5.532299 6.508337 5.755137 5.372512 7.082825 37 H 7.135159 7.280339 7.695398 7.720448 2.748358 38 Br 6.887085 7.294567 7.045918 7.601751 4.726122 39 H 6.433693 6.246575 7.227615 6.945712 0.965246 40 O 9.096663 9.745247 9.478618 9.331785 6.976362 41 C 9.053874 9.732678 9.523918 9.126896 7.233739 42 H 8.734766 9.327286 9.311581 8.796420 6.514983 43 H 8.485343 9.245466 8.909504 8.485182 7.384556 44 H 10.086497 10.775562 10.560767 10.112587 8.208378 45 H 9.536796 10.244897 9.827994 9.775975 7.757093 36 37 38 39 40 36 Cl 0.000000 37 H 6.614366 0.000000 38 Br 5.813496 2.937289 0.000000 39 H 7.477876 2.596446 5.075910 0.000000 40 O 5.154065 4.745126 4.479394 6.849027 0.000000 41 C 4.754857 5.358144 5.497682 7.062814 1.417126 42 H 4.945750 4.803120 5.502040 6.257803 2.025460 43 H 3.795614 5.771328 5.623001 7.332955 2.087184 44 H 5.570154 6.274658 6.469078 7.969163 2.086106 45 H 5.298739 5.492560 4.769653 7.688286 0.956830 41 42 43 44 45 41 C 0.000000 42 H 1.088598 0.000000 43 H 1.094195 1.772718 0.000000 44 H 1.092173 1.770562 1.777926 0.000000 45 H 1.949223 2.824024 2.357930 2.336493 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.337754 1.401915 -0.925583 2 6 0 1.689824 2.058095 -0.771989 3 1 0 1.732382 2.643117 0.146540 4 1 0 1.802747 2.751376 -1.607293 5 6 0 2.854327 1.075834 -0.776844 6 1 0 2.639470 0.265958 -1.481811 7 6 0 3.236946 -0.845914 0.647848 8 1 0 3.420151 -1.286340 -0.337294 9 6 0 1.988063 -1.489458 1.225590 10 1 0 1.798851 -1.222246 2.261292 11 6 0 0.814513 -1.700132 0.394521 12 6 0 -0.547452 -2.003276 0.916034 13 1 0 -0.611548 -1.777733 1.981022 14 6 0 -1.620632 -1.203616 0.178543 15 1 0 -2.599491 -1.416141 0.594854 16 6 0 -1.304251 0.274128 0.324354 17 1 0 -1.500907 0.513952 1.372380 18 6 0 -1.999414 1.279432 -0.587841 19 1 0 -2.875434 1.720003 -0.123905 20 1 0 -2.303435 0.814842 -1.524633 21 6 0 -0.901775 2.288134 -0.886846 22 1 0 -1.049135 2.832857 -1.812567 23 8 0 0.100865 0.442686 0.114543 24 1 0 0.984866 -1.788244 -0.670356 25 1 0 0.303744 0.880460 -1.890316 26 8 0 2.971921 0.528978 0.538819 27 6 0 4.434855 -1.090942 1.543683 28 1 0 4.596760 -2.158776 1.690554 29 1 0 5.326040 -0.665843 1.085888 30 1 0 4.282108 -0.621289 2.515589 31 6 0 4.164883 1.735132 -1.166893 32 1 0 4.982493 1.016598 -1.110693 33 1 0 4.112492 2.117407 -2.186387 34 1 0 4.384526 2.564763 -0.493547 35 8 0 1.993573 -2.935288 1.008255 36 17 0 -0.820315 3.537550 0.415960 37 1 0 -0.741888 -3.066493 0.776942 38 35 0 -1.718804 -1.806157 -1.689809 39 1 0 1.631942 -3.394578 1.776353 40 8 0 -4.346186 -0.064315 1.492616 41 6 0 -4.015407 0.768049 2.590797 42 1 0 -3.264355 0.241838 3.177371 43 1 0 -3.596054 1.724289 2.263674 44 1 0 -4.880834 0.962474 3.228038 45 1 0 -5.026775 0.364112 0.974184 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2742373 0.1911129 0.1495291 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -483.14265-101.69789 -62.68963 -56.48093 -56.47746 Alpha occ. eigenvalues -- -56.47745 -19.36376 -19.29952 -19.27198 -19.26305 Alpha occ. eigenvalues -- -10.43520 -10.39796 -10.37582 -10.37192 -10.36814 Alpha occ. eigenvalues -- -10.36785 -10.36731 -10.35293 -10.34359 -10.32836 Alpha occ. eigenvalues -- -10.31037 -10.29597 -10.28635 -10.27778 -9.58359 Alpha occ. eigenvalues -- -8.82953 -7.32972 -7.32152 -7.32149 -6.65074 Alpha occ. eigenvalues -- -6.63974 -6.63970 -2.75459 -2.75144 -2.75141 Alpha occ. eigenvalues -- -2.74251 -2.74251 -1.23684 -1.19039 -1.16312 Alpha occ. eigenvalues -- -1.13571 -0.98961 -0.97758 -0.94098 -0.92690 Alpha occ. eigenvalues -- -0.89088 -0.88230 -0.85666 -0.85030 -0.81045 Alpha occ. eigenvalues -- -0.78832 -0.77179 -0.73610 -0.72702 -0.71660 Alpha occ. eigenvalues -- -0.70605 -0.68334 -0.67870 -0.63950 -0.63317 Alpha occ. eigenvalues -- -0.61675 -0.60979 -0.60880 -0.58644 -0.57212 Alpha occ. eigenvalues -- -0.56956 -0.56132 -0.54781 -0.53785 -0.53355 Alpha occ. eigenvalues -- -0.52970 -0.52589 -0.51944 -0.51435 -0.50992 Alpha occ. eigenvalues -- -0.50024 -0.49564 -0.48870 -0.48205 -0.47957 Alpha occ. eigenvalues -- -0.47221 -0.46719 -0.46218 -0.45118 -0.44765 Alpha occ. eigenvalues -- -0.43631 -0.43404 -0.43138 -0.41746 -0.39971 Alpha occ. eigenvalues -- -0.39699 -0.38807 -0.38325 -0.37632 -0.37214 Alpha occ. eigenvalues -- -0.35957 Alpha virt. eigenvalues -- -0.01543 0.03428 0.04933 0.05287 0.05497 Alpha virt. eigenvalues -- 0.05781 0.06626 0.07047 0.07340 0.07820 Alpha virt. eigenvalues -- 0.07979 0.08331 0.09321 0.09576 0.09837 Alpha virt. eigenvalues -- 0.10156 0.10670 0.10771 0.11258 0.11833 Alpha virt. eigenvalues -- 0.12347 0.12462 0.12624 0.13089 0.13490 Alpha virt. eigenvalues -- 0.13546 0.13953 0.14278 0.14845 0.15022 Alpha virt. eigenvalues -- 0.15438 0.15614 0.16032 0.16365 0.16445 Alpha virt. eigenvalues -- 0.17099 0.17389 0.17572 0.17928 0.18264 Alpha virt. eigenvalues -- 0.18519 0.18672 0.19052 0.19511 0.20164 Alpha virt. eigenvalues -- 0.20507 0.20901 0.21148 0.21482 0.21869 Alpha virt. eigenvalues -- 0.22314 0.22464 0.22606 0.22981 0.23161 Alpha virt. eigenvalues -- 0.23260 0.23747 0.23787 0.24107 0.24211 Alpha virt. eigenvalues -- 0.24641 0.25094 0.25262 0.25370 0.25667 Alpha virt. eigenvalues -- 0.25911 0.26203 0.26433 0.26684 0.26896 Alpha virt. eigenvalues -- 0.27282 0.27513 0.27808 0.27991 0.28155 Alpha virt. eigenvalues -- 0.28265 0.28623 0.28909 0.29046 0.29415 Alpha virt. eigenvalues -- 0.29449 0.29691 0.29915 0.30159 0.30561 Alpha virt. eigenvalues -- 0.31005 0.31102 0.31237 0.31607 0.31925 Alpha virt. eigenvalues -- 0.32063 0.32230 0.32555 0.32806 0.33050 Alpha virt. eigenvalues -- 0.33090 0.33367 0.33738 0.33760 0.34030 Alpha virt. eigenvalues -- 0.34290 0.34605 0.34678 0.34850 0.35293 Alpha virt. eigenvalues -- 0.35519 0.35675 0.36015 0.36314 0.36542 Alpha virt. eigenvalues -- 0.36944 0.36995 0.37125 0.37235 0.37594 Alpha virt. eigenvalues -- 0.37815 0.38018 0.38360 0.38661 0.38941 Alpha virt. eigenvalues -- 0.39355 0.39574 0.39702 0.40127 0.40673 Alpha virt. eigenvalues -- 0.40782 0.40923 0.41135 0.41317 0.41564 Alpha virt. eigenvalues -- 0.41831 0.42135 0.42605 0.42698 0.43035 Alpha virt. eigenvalues -- 0.43056 0.43679 0.43981 0.44167 0.44384 Alpha virt. eigenvalues -- 0.44780 0.44913 0.45066 0.45438 0.45676 Alpha virt. eigenvalues -- 0.46053 0.46160 0.46461 0.46712 0.46770 Alpha virt. eigenvalues -- 0.47156 0.47440 0.47795 0.47902 0.48386 Alpha virt. eigenvalues -- 0.48497 0.48577 0.48950 0.49011 0.49342 Alpha virt. eigenvalues -- 0.49672 0.49938 0.50042 0.50401 0.50783 Alpha virt. eigenvalues -- 0.50986 0.51346 0.51439 0.51467 0.51860 Alpha virt. eigenvalues -- 0.52264 0.52361 0.52625 0.53017 0.53180 Alpha virt. eigenvalues -- 0.53512 0.53943 0.54091 0.54558 0.54797 Alpha virt. eigenvalues -- 0.55010 0.55226 0.55515 0.56072 0.56404 Alpha virt. eigenvalues -- 0.56515 0.56836 0.56977 0.57480 0.57749 Alpha virt. eigenvalues -- 0.57861 0.57952 0.58435 0.59008 0.59215 Alpha virt. eigenvalues -- 0.59794 0.59916 0.60532 0.60610 0.61024 Alpha virt. eigenvalues -- 0.61153 0.61325 0.61829 0.61950 0.62201 Alpha virt. eigenvalues -- 0.62921 0.62982 0.63088 0.63298 0.63575 Alpha virt. eigenvalues -- 0.63922 0.64095 0.64599 0.64753 0.64874 Alpha virt. eigenvalues -- 0.65165 0.65600 0.65798 0.66457 0.66739 Alpha virt. eigenvalues -- 0.66846 0.67033 0.67197 0.67701 0.67920 Alpha virt. eigenvalues -- 0.68094 0.68456 0.68504 0.69161 0.69549 Alpha virt. eigenvalues -- 0.69667 0.70069 0.70223 0.70270 0.70727 Alpha virt. eigenvalues -- 0.71078 0.71423 0.71939 0.72001 0.72339 Alpha virt. eigenvalues -- 0.72703 0.72863 0.73378 0.73410 0.73798 Alpha virt. eigenvalues -- 0.73877 0.74280 0.74801 0.75191 0.75560 Alpha virt. eigenvalues -- 0.75945 0.76171 0.76554 0.76712 0.76933 Alpha virt. eigenvalues -- 0.77194 0.77476 0.77853 0.78013 0.78213 Alpha virt. eigenvalues -- 0.78486 0.78809 0.79111 0.79311 0.79799 Alpha virt. eigenvalues -- 0.79911 0.80162 0.80403 0.80831 0.81191 Alpha virt. eigenvalues -- 0.81417 0.82004 0.82067 0.82270 0.82512 Alpha virt. eigenvalues -- 0.82880 0.83007 0.83547 0.83820 0.83982 Alpha virt. eigenvalues -- 0.84294 0.84863 0.85005 0.85215 0.85797 Alpha virt. eigenvalues -- 0.85901 0.86451 0.86687 0.86959 0.87095 Alpha virt. eigenvalues -- 0.87451 0.87843 0.88290 0.88463 0.88920 Alpha virt. eigenvalues -- 0.89249 0.89866 0.90035 0.90243 0.90562 Alpha virt. eigenvalues -- 0.90944 0.91157 0.91645 0.91871 0.92466 Alpha virt. eigenvalues -- 0.92633 0.93147 0.93598 0.93893 0.93957 Alpha virt. eigenvalues -- 0.94027 0.94500 0.95173 0.95315 0.95536 Alpha virt. eigenvalues -- 0.96236 0.96978 0.97181 0.97652 0.97744 Alpha virt. eigenvalues -- 0.98308 0.98612 0.98878 0.99225 0.99639 Alpha virt. eigenvalues -- 1.00047 1.00771 1.01036 1.01484 1.01910 Alpha virt. eigenvalues -- 1.02647 1.03515 1.03649 1.04432 1.04693 Alpha virt. eigenvalues -- 1.04956 1.05636 1.05771 1.06679 1.07076 Alpha virt. eigenvalues -- 1.07885 1.08205 1.08926 1.09277 1.10649 Alpha virt. eigenvalues -- 1.11051 1.11412 1.12244 1.12576 1.13182 Alpha virt. eigenvalues -- 1.13757 1.13833 1.14197 1.14445 1.14722 Alpha virt. eigenvalues -- 1.15237 1.15553 1.16930 1.17016 1.17579 Alpha virt. eigenvalues -- 1.18100 1.18278 1.19532 1.20090 1.20214 Alpha virt. eigenvalues -- 1.21429 1.22050 1.22135 1.22827 1.23200 Alpha virt. eigenvalues -- 1.23349 1.24046 1.24221 1.25353 1.25526 Alpha virt. eigenvalues -- 1.26096 1.26972 1.27684 1.28172 1.28691 Alpha virt. eigenvalues -- 1.28878 1.29329 1.29795 1.30182 1.30864 Alpha virt. eigenvalues -- 1.31235 1.32392 1.32604 1.32776 1.33205 Alpha virt. eigenvalues -- 1.34012 1.34454 1.35131 1.35414 1.35956 Alpha virt. eigenvalues -- 1.36055 1.36355 1.37050 1.37473 1.38035 Alpha virt. eigenvalues -- 1.38520 1.38819 1.39236 1.39939 1.40365 Alpha virt. eigenvalues -- 1.40718 1.41227 1.41817 1.42401 1.42488 Alpha virt. eigenvalues -- 1.43410 1.43840 1.44134 1.44145 1.44485 Alpha virt. eigenvalues -- 1.45801 1.45902 1.46323 1.46467 1.47522 Alpha virt. eigenvalues -- 1.48208 1.48316 1.49099 1.49777 1.50168 Alpha virt. eigenvalues -- 1.50227 1.50868 1.50938 1.51290 1.51644 Alpha virt. eigenvalues -- 1.52199 1.52894 1.53818 1.53824 1.54504 Alpha virt. eigenvalues -- 1.54792 1.55397 1.56148 1.56390 1.57067 Alpha virt. eigenvalues -- 1.57555 1.58263 1.58371 1.58900 1.59346 Alpha virt. eigenvalues -- 1.59452 1.60216 1.60261 1.61453 1.61905 Alpha virt. eigenvalues -- 1.62166 1.62439 1.63287 1.63677 1.64686 Alpha virt. eigenvalues -- 1.64756 1.65016 1.65444 1.65754 1.66188 Alpha virt. eigenvalues -- 1.66913 1.67270 1.68000 1.68436 1.68868 Alpha virt. eigenvalues -- 1.69385 1.70184 1.70565 1.70919 1.72048 Alpha virt. eigenvalues -- 1.72435 1.72738 1.73245 1.73332 1.73792 Alpha virt. eigenvalues -- 1.74588 1.74651 1.75115 1.75555 1.76466 Alpha virt. eigenvalues -- 1.77021 1.77145 1.77293 1.78461 1.78723 Alpha virt. eigenvalues -- 1.79505 1.79989 1.80221 1.80824 1.81036 Alpha virt. eigenvalues -- 1.81599 1.82338 1.83216 1.83912 1.84198 Alpha virt. eigenvalues -- 1.85045 1.85592 1.86320 1.86649 1.87213 Alpha virt. eigenvalues -- 1.87505 1.88168 1.88516 1.89725 1.90323 Alpha virt. eigenvalues -- 1.90886 1.91022 1.91332 1.92442 1.92700 Alpha virt. eigenvalues -- 1.93549 1.93750 1.94501 1.95404 1.96166 Alpha virt. eigenvalues -- 1.96689 1.97210 1.98844 2.00072 2.00695 Alpha virt. eigenvalues -- 2.01398 2.02847 2.03478 2.03975 2.04288 Alpha virt. eigenvalues -- 2.04805 2.05697 2.06337 2.07009 2.07615 Alpha virt. eigenvalues -- 2.07950 2.08499 2.09641 2.10700 2.11164 Alpha virt. eigenvalues -- 2.11943 2.12887 2.13674 2.14855 2.15377 Alpha virt. eigenvalues -- 2.15849 2.16465 2.17414 2.18415 2.19166 Alpha virt. eigenvalues -- 2.20418 2.20928 2.21556 2.22004 2.23032 Alpha virt. eigenvalues -- 2.24068 2.25683 2.26241 2.26433 2.26863 Alpha virt. eigenvalues -- 2.27540 2.29360 2.29758 2.30121 2.30434 Alpha virt. eigenvalues -- 2.30813 2.32598 2.33101 2.33296 2.34382 Alpha virt. eigenvalues -- 2.34760 2.36109 2.36687 2.36982 2.38172 Alpha virt. eigenvalues -- 2.38959 2.39399 2.41074 2.41467 2.41974 Alpha virt. eigenvalues -- 2.43753 2.44733 2.44972 2.46952 2.47545 Alpha virt. eigenvalues -- 2.48011 2.48341 2.49420 2.50904 2.51548 Alpha virt. eigenvalues -- 2.51927 2.53627 2.54932 2.55898 2.57293 Alpha virt. eigenvalues -- 2.58316 2.58588 2.59213 2.61716 2.61810 Alpha virt. eigenvalues -- 2.62887 2.65627 2.66854 2.67565 2.68385 Alpha virt. eigenvalues -- 2.69707 2.70808 2.72250 2.72637 2.73579 Alpha virt. eigenvalues -- 2.74305 2.75377 2.76258 2.77226 2.78119 Alpha virt. eigenvalues -- 2.78625 2.80480 2.81926 2.82032 2.83708 Alpha virt. eigenvalues -- 2.84032 2.86114 2.86315 2.87308 2.87882 Alpha virt. eigenvalues -- 2.88625 2.90268 2.90901 2.91170 2.92537 Alpha virt. eigenvalues -- 2.92889 2.94100 2.94459 2.94947 2.95616 Alpha virt. eigenvalues -- 2.95862 2.96393 2.96713 2.97505 2.98214 Alpha virt. eigenvalues -- 2.98537 2.99129 3.00057 3.00306 3.00919 Alpha virt. eigenvalues -- 3.02081 3.02221 3.02937 3.03939 3.04934 Alpha virt. eigenvalues -- 3.06028 3.06811 3.07613 3.08274 3.08690 Alpha virt. eigenvalues -- 3.08922 3.09773 3.10151 3.10969 3.11445 Alpha virt. eigenvalues -- 3.11881 3.13604 3.14007 3.14735 3.15048 Alpha virt. eigenvalues -- 3.15360 3.15451 3.16443 3.17423 3.17636 Alpha virt. eigenvalues -- 3.18354 3.19384 3.20118 3.20710 3.20984 Alpha virt. eigenvalues -- 3.21716 3.21772 3.22686 3.23690 3.23823 Alpha virt. eigenvalues -- 3.25597 3.26425 3.26889 3.27336 3.27884 Alpha virt. eigenvalues -- 3.28086 3.29636 3.30213 3.30561 3.31653 Alpha virt. eigenvalues -- 3.31950 3.32510 3.32764 3.33905 3.34099 Alpha virt. eigenvalues -- 3.34565 3.35302 3.35647 3.36450 3.36862 Alpha virt. eigenvalues -- 3.37426 3.38033 3.38597 3.39480 3.40309 Alpha virt. eigenvalues -- 3.40978 3.41317 3.41463 3.42567 3.43038 Alpha virt. eigenvalues -- 3.43145 3.43675 3.44222 3.44707 3.45130 Alpha virt. eigenvalues -- 3.46259 3.47216 3.47803 3.47975 3.48154 Alpha virt. eigenvalues -- 3.48716 3.49858 3.50794 3.51548 3.51559 Alpha virt. eigenvalues -- 3.52166 3.52362 3.53480 3.54302 3.54726 Alpha virt. eigenvalues -- 3.54970 3.55281 3.56979 3.57336 3.57861 Alpha virt. eigenvalues -- 3.58046 3.58720 3.59352 3.59703 3.59928 Alpha virt. eigenvalues -- 3.61038 3.61505 3.61539 3.62466 3.63020 Alpha virt. eigenvalues -- 3.63517 3.64117 3.64484 3.65059 3.65385 Alpha virt. eigenvalues -- 3.66340 3.66917 3.67784 3.67915 3.68970 Alpha virt. eigenvalues -- 3.69794 3.70242 3.70774 3.71283 3.72017 Alpha virt. eigenvalues -- 3.72061 3.72299 3.72952 3.73499 3.74809 Alpha virt. eigenvalues -- 3.75279 3.75649 3.75754 3.76839 3.77654 Alpha virt. eigenvalues -- 3.79006 3.79229 3.79687 3.80252 3.81034 Alpha virt. eigenvalues -- 3.81170 3.81883 3.82551 3.83113 3.83675 Alpha virt. eigenvalues -- 3.84700 3.85142 3.86005 3.86844 3.87390 Alpha virt. eigenvalues -- 3.88748 3.89610 3.89725 3.90507 3.90674 Alpha virt. eigenvalues -- 3.92465 3.92785 3.93674 3.93735 3.94489 Alpha virt. eigenvalues -- 3.95404 3.96431 3.96666 3.97207 3.97843 Alpha virt. eigenvalues -- 3.99040 4.00517 4.01560 4.02285 4.03340 Alpha virt. eigenvalues -- 4.03829 4.04555 4.04841 4.05998 4.06718 Alpha virt. eigenvalues -- 4.07062 4.08839 4.09584 4.10100 4.10341 Alpha virt. eigenvalues -- 4.10854 4.11385 4.12595 4.13127 4.13576 Alpha virt. eigenvalues -- 4.14410 4.15383 4.15461 4.16366 4.16593 Alpha virt. eigenvalues -- 4.17190 4.18523 4.18853 4.18875 4.19248 Alpha virt. eigenvalues -- 4.20388 4.21184 4.21461 4.21644 4.21990 Alpha virt. eigenvalues -- 4.23052 4.23898 4.24295 4.25129 4.25419 Alpha virt. eigenvalues -- 4.26341 4.26638 4.27719 4.28285 4.28789 Alpha virt. eigenvalues -- 4.28845 4.30007 4.30451 4.30596 4.31436 Alpha virt. eigenvalues -- 4.31953 4.32217 4.32993 4.33572 4.33926 Alpha virt. eigenvalues -- 4.34249 4.34860 4.35560 4.36029 4.36570 Alpha virt. eigenvalues -- 4.36752 4.37480 4.38053 4.38702 4.39280 Alpha virt. eigenvalues -- 4.40090 4.40492 4.40720 4.41276 4.41720 Alpha virt. eigenvalues -- 4.42492 4.42772 4.43477 4.44470 4.45544 Alpha virt. eigenvalues -- 4.45869 4.46619 4.47205 4.48220 4.48888 Alpha virt. eigenvalues -- 4.49792 4.50745 4.51262 4.51563 4.52472 Alpha virt. eigenvalues -- 4.53493 4.54276 4.55008 4.56668 4.57195 Alpha virt. eigenvalues -- 4.57878 4.58335 4.58778 4.59384 4.59513 Alpha virt. eigenvalues -- 4.61919 4.62180 4.62590 4.63514 4.64454 Alpha virt. eigenvalues -- 4.64969 4.65218 4.66050 4.66389 4.66995 Alpha virt. eigenvalues -- 4.68304 4.69312 4.69966 4.71321 4.71682 Alpha virt. eigenvalues -- 4.72511 4.73096 4.73851 4.74271 4.74986 Alpha virt. eigenvalues -- 4.76511 4.77955 4.79117 4.80855 4.81022 Alpha virt. eigenvalues -- 4.81711 4.82922 4.83091 4.83665 4.85293 Alpha virt. eigenvalues -- 4.85915 4.86527 4.87670 4.88425 4.89269 Alpha virt. eigenvalues -- 4.89735 4.90609 4.91154 4.92013 4.92829 Alpha virt. eigenvalues -- 4.93818 4.94306 4.94948 4.95664 4.97325 Alpha virt. eigenvalues -- 4.98115 4.99133 4.99745 5.00455 5.01793 Alpha virt. eigenvalues -- 5.02674 5.03561 5.04219 5.06265 5.06836 Alpha virt. eigenvalues -- 5.07644 5.08129 5.09009 5.10289 5.10864 Alpha virt. eigenvalues -- 5.12305 5.13793 5.14829 5.15234 5.15477 Alpha virt. eigenvalues -- 5.16237 5.17413 5.18443 5.19138 5.19779 Alpha virt. eigenvalues -- 5.20740 5.21740 5.22174 5.23218 5.24253 Alpha virt. eigenvalues -- 5.25083 5.26953 5.27697 5.28765 5.29108 Alpha virt. eigenvalues -- 5.30122 5.31325 5.31978 5.32209 5.33964 Alpha virt. eigenvalues -- 5.34356 5.35338 5.36216 5.36383 5.38054 Alpha virt. eigenvalues -- 5.38970 5.40695 5.40909 5.42081 5.42996 Alpha virt. eigenvalues -- 5.43991 5.44282 5.46059 5.46990 5.47912 Alpha virt. eigenvalues -- 5.49116 5.50128 5.50736 5.51885 5.52096 Alpha virt. eigenvalues -- 5.53225 5.53881 5.54786 5.56979 5.58108 Alpha virt. eigenvalues -- 5.58749 5.59111 5.60120 5.62072 5.62891 Alpha virt. eigenvalues -- 5.64679 5.66020 5.66659 5.67562 5.67800 Alpha virt. eigenvalues -- 5.69076 5.70215 5.70985 5.71578 5.72306 Alpha virt. eigenvalues -- 5.74183 5.74724 5.75228 5.75816 5.76752 Alpha virt. eigenvalues -- 5.78545 5.79373 5.80231 5.82889 5.83070 Alpha virt. eigenvalues -- 5.84001 5.84739 5.85426 5.87781 5.87984 Alpha virt. eigenvalues -- 5.88353 5.91005 5.91686 5.91907 5.92983 Alpha virt. eigenvalues -- 5.94077 5.97432 5.98265 5.99020 6.01204 Alpha virt. eigenvalues -- 6.03185 6.03853 6.08095 6.13759 6.17822 Alpha virt. eigenvalues -- 6.19158 6.22259 6.26218 6.26971 6.31025 Alpha virt. eigenvalues -- 6.37213 6.47620 6.50806 6.62342 6.66189 Alpha virt. eigenvalues -- 6.67110 6.70030 6.76117 6.80820 6.83891 Alpha virt. eigenvalues -- 6.88851 6.96441 6.98005 6.99201 7.06226 Alpha virt. eigenvalues -- 7.08822 7.20678 7.21332 7.32570 7.35384 Alpha virt. eigenvalues -- 7.38644 7.40143 7.42651 7.51762 7.54498 Alpha virt. eigenvalues -- 7.71839 7.72628 7.77699 7.78826 7.81770 Alpha virt. eigenvalues -- 7.83030 8.27110 8.33918 8.36491 8.45511 Alpha virt. eigenvalues -- 8.48728 8.51903 11.22182 11.24108 11.68709 Alpha virt. eigenvalues -- 23.32197 23.37764 23.40710 23.48753 23.56777 Alpha virt. eigenvalues -- 23.59538 23.66787 23.72580 23.80368 23.82747 Alpha virt. eigenvalues -- 23.86483 23.89312 24.00670 24.01491 27.09724 Alpha virt. eigenvalues -- 44.32229 44.62039 45.01484 45.04398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.514409 -0.254226 -0.134912 0.055222 -0.133733 -0.007605 2 C -0.254226 6.708457 0.316309 0.183529 0.057262 -0.051400 3 H -0.134912 0.316309 0.612708 -0.088121 -0.036962 -0.002581 4 H 0.055222 0.183529 -0.088121 0.738302 -0.136591 0.023956 5 C -0.133733 0.057262 -0.036962 -0.136591 6.258141 0.117444 6 H -0.007605 -0.051400 -0.002581 0.023956 0.117444 0.728031 7 C -0.009832 0.019809 -0.007241 0.007317 0.002311 0.070133 8 H 0.006066 0.009497 0.000380 0.000295 -0.049205 0.014232 9 C -0.007222 -0.021385 -0.001123 -0.000875 0.038993 -0.032036 10 H 0.002008 0.000400 0.001840 0.000021 0.002136 0.000622 11 C 0.001417 0.001513 -0.002035 0.000224 0.022525 -0.003266 12 C -0.009673 0.002794 -0.000184 -0.000155 0.001148 -0.003165 13 H -0.000785 0.000682 -0.000085 -0.000072 0.000116 -0.000274 14 C -0.026291 0.013765 0.000819 -0.000530 -0.008934 0.002377 15 H -0.015748 0.003310 0.000124 -0.000051 -0.000440 0.000027 16 C 0.255081 -0.042468 -0.000380 0.001706 0.011010 -0.006937 17 H 0.023156 0.014662 0.001972 -0.001710 0.008432 -0.003280 18 C -0.226192 0.035228 0.007321 -0.005608 -0.009589 0.001641 19 H 0.009299 0.005601 0.002064 -0.001857 0.000234 0.000007 20 H -0.006782 -0.016344 -0.000652 0.001829 -0.001299 0.000395 21 C 0.050129 0.095862 0.052221 -0.074926 -0.046724 0.003385 22 H 0.065800 0.006519 -0.008509 0.004403 0.005919 -0.000927 23 O -0.210420 -0.051936 0.066876 -0.008892 -0.039716 0.022512 24 H 0.007307 -0.031533 0.000737 -0.001995 0.024926 -0.018362 25 H 0.175275 -0.299846 -0.052015 0.097182 -0.131084 0.038280 26 O 0.005369 0.088013 -0.012179 -0.008536 -0.124352 -0.049421 27 C 0.009439 0.005089 -0.001508 0.000209 -0.007705 0.004128 28 H -0.000127 0.000592 0.000060 -0.000006 0.000120 0.000962 29 H -0.000489 -0.000803 0.000504 0.000002 0.006717 -0.000179 30 H 0.000273 -0.000133 -0.000483 0.000079 -0.001593 0.001118 31 C -0.109766 -0.004476 0.037425 -0.070544 -0.498749 -0.164035 32 H -0.000929 -0.000188 0.002212 0.000567 -0.035031 -0.021137 33 H 0.002409 0.032983 0.001542 0.002188 -0.045371 0.002958 34 H 0.004778 -0.010095 -0.015328 0.003201 -0.056981 0.005968 35 O -0.000562 0.003475 0.000516 0.000322 -0.018867 0.005671 36 Cl 0.041511 0.031660 -0.056452 0.027129 0.031013 -0.000954 37 H -0.001330 -0.000768 0.000008 -0.000020 0.001143 -0.000499 38 Br -0.024316 0.001667 0.000792 0.000175 -0.002124 0.000902 39 H -0.000512 -0.000289 -0.000026 -0.000014 0.001492 -0.000225 40 O -0.000633 0.000195 0.000019 0.000006 0.000057 0.000006 41 C 0.001310 0.000112 0.000009 -0.000008 0.000054 0.000001 42 H -0.001315 0.000130 -0.000006 -0.000003 0.000000 -0.000002 43 H 0.000052 0.000013 0.000007 0.000001 -0.000009 0.000001 44 H -0.000020 -0.000003 0.000000 0.000000 0.000000 0.000000 45 H 0.000666 -0.000043 -0.000001 0.000000 -0.000002 0.000000 7 8 9 10 11 12 1 C -0.009832 0.006066 -0.007222 0.002008 0.001417 -0.009673 2 C 0.019809 0.009497 -0.021385 0.000400 0.001513 0.002794 3 H -0.007241 0.000380 -0.001123 0.001840 -0.002035 -0.000184 4 H 0.007317 0.000295 -0.000875 0.000021 0.000224 -0.000155 5 C 0.002311 -0.049205 0.038993 0.002136 0.022525 0.001148 6 H 0.070133 0.014232 -0.032036 0.000622 -0.003266 -0.003165 7 C 6.017905 0.328631 0.036583 -0.281345 0.036776 0.001846 8 H 0.328631 0.689333 -0.089594 -0.020363 -0.057809 -0.006944 9 C 0.036583 -0.089594 5.927979 0.147982 0.166177 0.038449 10 H -0.281345 -0.020363 0.147982 1.124666 -0.214215 0.014655 11 C 0.036776 -0.057809 0.166177 -0.214215 5.866300 -0.007741 12 C 0.001846 -0.006944 0.038449 0.014655 -0.007741 5.911037 13 H 0.003997 0.001371 -0.027304 0.028732 -0.098676 0.239055 14 C 0.014938 0.000797 0.027503 0.001443 -0.082639 0.386742 15 H 0.000251 0.000025 0.005947 0.001049 0.008250 0.037193 16 C 0.000756 -0.004582 -0.016531 -0.037535 0.054116 -0.067470 17 H -0.002099 -0.000228 -0.006645 -0.002617 0.083688 -0.090592 18 C 0.001795 -0.000066 0.002672 0.001421 0.002638 0.013709 19 H -0.000029 0.000008 -0.000198 -0.000035 0.000307 0.006097 20 H -0.000616 -0.000025 0.000233 0.000185 -0.004691 -0.009013 21 C 0.003692 0.000625 -0.000997 0.003854 0.007868 0.003230 22 H -0.000050 -0.000023 0.000043 0.000018 0.000444 -0.000501 23 O 0.017385 -0.017462 -0.052931 0.013222 -0.050891 0.008514 24 H -0.144506 -0.008700 -0.138164 0.001529 0.012869 -0.151501 25 H -0.008671 0.002591 0.002709 -0.000542 -0.021731 0.000295 26 O -0.068941 -0.052115 0.061798 -0.022482 0.018658 0.002093 27 C -0.654586 -0.097721 0.057765 0.064056 0.006009 0.003514 28 H -0.043672 -0.009221 -0.000684 -0.002677 0.003527 -0.000927 29 H -0.007102 0.000314 -0.009217 -0.002924 -0.002476 -0.000434 30 H -0.047836 0.001293 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-0.007102 -0.047836 8 H 0.002591 -0.052115 -0.097721 -0.009221 0.000314 0.001293 9 C 0.002709 0.061798 0.057765 -0.000684 -0.009217 0.000561 10 H -0.000542 -0.022482 0.064056 -0.002677 -0.002924 -0.017624 11 C -0.021731 0.018658 0.006009 0.003527 -0.002476 0.001517 12 C 0.000295 0.002093 0.003514 -0.000927 -0.000434 -0.000364 13 H 0.000426 -0.003011 0.000143 -0.000038 -0.000041 -0.000143 14 C -0.029095 0.002854 0.000398 0.000106 0.000021 -0.000102 15 H -0.008134 -0.000361 0.000001 0.000004 0.000000 -0.000003 16 C -0.032158 -0.016456 -0.001733 0.000228 -0.000015 -0.000153 17 H -0.041292 0.001855 -0.000516 -0.000009 -0.000016 0.000100 18 C -0.074527 0.001020 0.000040 0.000001 0.000000 -0.000005 19 H -0.026445 -0.000311 0.000000 0.000000 0.000000 0.000000 20 H 0.061470 -0.000070 -0.000004 0.000000 0.000000 0.000000 21 C -0.171053 -0.001972 0.000353 0.000003 -0.000008 -0.000045 22 H -0.026027 0.000814 0.000008 0.000000 0.000000 0.000000 23 O 0.070838 -0.085841 0.001329 0.002033 0.001358 -0.001439 24 H 0.009522 -0.010445 0.000351 -0.001869 -0.000004 0.001023 25 H 1.285015 0.005435 0.000848 -0.000014 0.000064 -0.000013 26 O 0.005435 9.015203 -0.142227 0.005424 -0.015616 0.002640 27 C 0.000848 -0.142227 7.137114 0.379232 0.365163 0.378437 28 H -0.000014 0.005424 0.379232 0.323988 0.019391 0.014570 29 H 0.000064 -0.015616 0.365163 0.019391 0.354982 0.024361 30 H -0.000013 0.002640 0.378437 0.014570 0.024361 0.353637 31 C -0.039618 -0.149599 0.014132 -0.001732 -0.001011 0.000116 32 H 0.000903 -0.007673 -0.010685 0.000123 -0.000716 -0.000635 33 H -0.001160 -0.005145 -0.001012 -0.000049 0.000349 0.000097 34 H 0.002837 0.007486 0.001330 -0.000057 0.000904 0.000480 35 O 0.000944 0.004618 -0.055239 0.021155 0.002772 -0.002594 36 Cl 0.017967 -0.004354 -0.000148 0.000011 0.000011 -0.000025 37 H -0.000085 0.002089 0.000251 -0.000113 -0.000013 0.000052 38 Br -0.013025 -0.000802 -0.000019 0.000022 0.000008 0.000007 39 H -0.000098 -0.001597 0.022045 -0.004259 -0.000045 0.002128 40 O -0.000268 0.000026 0.000000 0.000000 0.000000 0.000000 41 C -0.000102 -0.000037 -0.000001 0.000000 0.000000 0.000000 42 H -0.000151 0.000035 0.000000 0.000000 0.000000 0.000000 43 H -0.000039 -0.000015 0.000000 0.000000 0.000000 0.000000 44 H -0.000007 0.000001 0.000000 0.000000 0.000000 0.000000 45 H 0.000044 -0.000003 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C -0.109766 -0.000929 0.002409 0.004778 -0.000562 0.041511 2 C -0.004476 -0.000188 0.032983 -0.010095 0.003475 0.031660 3 H 0.037425 0.002212 0.001542 -0.015328 0.000516 -0.056452 4 H -0.070544 0.000567 0.002188 0.003201 0.000322 0.027129 5 C -0.498749 -0.035031 -0.045371 -0.056981 -0.018867 0.031013 6 H -0.164035 -0.021137 0.002958 0.005968 0.005671 -0.000954 7 C 0.028043 0.005420 0.005206 0.007117 0.127289 -0.001814 8 H -0.019138 -0.007566 0.003289 0.004900 -0.004809 -0.000221 9 C -0.002406 0.002880 -0.001195 -0.000661 -0.087785 0.000094 10 H -0.002856 0.000289 -0.000133 -0.000053 -0.105680 -0.000351 11 C 0.000067 0.001507 -0.000334 -0.000676 -0.159944 -0.002867 12 C 0.000220 0.000011 -0.000015 0.000006 0.070539 0.001801 13 H 0.000063 -0.000005 -0.000001 -0.000002 0.027018 -0.000604 14 C -0.000540 -0.000012 0.000039 0.000003 0.018116 0.004966 15 H 0.000004 -0.000001 0.000000 0.000000 0.001426 0.000026 16 C 0.006477 0.000129 0.000585 -0.000768 0.008086 0.146620 17 H 0.000990 -0.000011 0.000010 -0.000025 -0.000935 0.001317 18 C -0.000247 0.000009 -0.000084 0.000094 0.000635 -0.056188 19 H 0.000009 0.000000 -0.000002 0.000000 0.000035 -0.018357 20 H -0.000056 0.000005 -0.000008 0.000011 0.000062 0.008376 21 C 0.002833 -0.000246 0.000649 -0.001109 -0.000242 -0.175870 22 H -0.000613 -0.000012 0.000005 0.000050 -0.000028 -0.077244 23 O 0.052555 0.003704 0.000683 -0.004907 0.040809 0.030999 24 H -0.002253 0.000344 -0.000120 0.000132 -0.198411 -0.000838 25 H -0.039618 0.000903 -0.001160 0.002837 0.000944 0.017967 26 O -0.149599 -0.007673 -0.005145 0.007486 0.004618 -0.004354 27 C 0.014132 -0.010685 -0.001012 0.001330 -0.055239 -0.000148 28 H -0.001732 0.000123 -0.000049 -0.000057 0.021155 0.000011 29 H -0.001011 -0.000716 0.000349 0.000904 0.002772 0.000011 30 H 0.000116 -0.000635 0.000097 0.000480 -0.002594 -0.000025 31 C 7.371486 0.394360 0.347148 0.358062 -0.003200 -0.000581 32 H 0.394360 0.341418 0.011666 0.019096 0.000167 -0.000045 33 H 0.347148 0.011666 0.343951 0.011760 0.000017 -0.000342 34 H 0.358062 0.019096 0.011760 0.376150 0.000131 0.000281 35 O -0.003200 0.000167 0.000017 0.000131 8.766404 0.000113 36 Cl -0.000581 -0.000045 -0.000342 0.000281 0.000113 17.487532 37 H 0.000010 0.000001 0.000000 0.000000 -0.056913 -0.000086 38 Br -0.000120 0.000004 0.000100 -0.000021 0.000552 -0.000198 39 H 0.000139 -0.000015 -0.000001 -0.000004 -0.005286 -0.000011 40 O 0.000000 0.000000 0.000000 0.000000 -0.000016 0.000711 41 C 0.000001 0.000000 0.000000 0.000000 -0.000008 0.000703 42 H 0.000000 0.000000 0.000000 0.000000 -0.000016 -0.000837 43 H 0.000000 0.000000 0.000000 0.000000 -0.000006 0.000971 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000019 45 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000602 37 38 39 40 41 42 1 C -0.001330 -0.024316 -0.000512 -0.000633 0.001310 -0.001315 2 C -0.000768 0.001667 -0.000289 0.000195 0.000112 0.000130 3 H 0.000008 0.000792 -0.000026 0.000019 0.000009 -0.000006 4 H -0.000020 0.000175 -0.000014 0.000006 -0.000008 -0.000003 5 C 0.001143 -0.002124 0.001492 0.000057 0.000054 0.000000 6 H -0.000499 0.000902 -0.000225 0.000006 0.000001 -0.000002 7 C -0.009970 -0.005494 -0.010504 0.000037 -0.000019 0.000028 8 H -0.000992 -0.000851 0.002435 0.000000 0.000000 0.000001 9 C -0.041792 -0.002602 -0.116526 -0.000022 0.000208 -0.000196 10 H 0.002854 0.000570 -0.027136 -0.000011 -0.000035 0.000038 11 C 0.002446 0.055227 0.114887 0.000419 -0.000188 0.000305 12 C 0.248681 -0.146100 0.001321 0.001382 -0.007194 0.003870 13 H -0.033924 0.005661 -0.008439 0.003941 -0.000739 0.001053 14 C -0.068688 0.111898 -0.007804 -0.062573 0.012992 -0.011983 15 H -0.002574 -0.126378 -0.001403 0.002863 -0.007115 0.006575 16 C -0.016476 0.024962 0.000783 -0.032478 0.011747 -0.016819 17 H 0.001362 0.002057 0.000238 -0.022863 0.023899 -0.004161 18 C 0.001391 0.015388 -0.000092 0.005156 -0.016243 -0.001243 19 H 0.000354 -0.003264 -0.000002 0.021001 -0.003028 -0.000451 20 H -0.000019 -0.040818 0.000005 -0.008069 -0.002703 -0.001761 21 C 0.000306 0.018177 0.000038 -0.001450 -0.001474 0.001816 22 H -0.000037 -0.002082 0.000001 -0.000196 -0.000043 -0.000016 23 O -0.000314 -0.015896 -0.011692 0.024340 0.001123 0.005975 24 H 0.081315 0.027806 0.073323 -0.000220 0.000086 -0.000077 25 H -0.000085 -0.013025 -0.000098 -0.000268 -0.000102 -0.000151 26 O 0.002089 -0.000802 -0.001597 0.000026 -0.000037 0.000035 27 C 0.000251 -0.000019 0.022045 0.000000 -0.000001 0.000000 28 H -0.000113 0.000022 -0.004259 0.000000 0.000000 0.000000 29 H -0.000013 0.000008 -0.000045 0.000000 0.000000 0.000000 30 H 0.000052 0.000007 0.002128 0.000000 0.000000 0.000000 31 C 0.000010 -0.000120 0.000139 0.000000 0.000001 0.000000 32 H 0.000001 0.000004 -0.000015 0.000000 0.000000 0.000000 33 H 0.000000 0.000100 -0.000001 0.000000 0.000000 0.000000 34 H 0.000000 -0.000021 -0.000004 0.000000 0.000000 0.000000 35 O -0.056913 0.000552 -0.005286 -0.000016 -0.000008 -0.000016 36 Cl -0.000086 -0.000198 -0.000011 0.000711 0.000703 -0.000837 37 H 0.585214 0.058381 0.032144 0.002187 -0.001172 0.000699 38 Br 0.058381 35.413993 -0.001105 -0.002114 -0.000057 0.000179 39 H 0.032144 -0.001105 0.772529 -0.000010 0.000009 -0.000002 40 O 0.002187 -0.002114 -0.000010 8.320077 -0.021710 0.040703 41 C -0.001172 -0.000057 0.000009 -0.021710 5.293810 0.331870 42 H 0.000699 0.000179 -0.000002 0.040703 0.331870 0.478656 43 H -0.000024 -0.000180 0.000001 -0.022352 0.355392 0.016978 44 H 0.000003 -0.000082 0.000000 -0.022145 0.395528 0.000499 45 H -0.000269 0.000120 0.000000 0.125063 -0.002405 -0.019115 43 44 45 1 C 0.000052 -0.000020 0.000666 2 C 0.000013 -0.000003 -0.000043 3 H 0.000007 0.000000 -0.000001 4 H 0.000001 0.000000 0.000000 5 C -0.000009 0.000000 -0.000002 6 H 0.000001 0.000000 0.000000 7 C -0.000003 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 9 C 0.000047 0.000005 0.000024 10 H 0.000011 -0.000002 0.000000 11 C 0.000084 0.000013 0.000108 12 C -0.000860 0.000221 -0.003169 13 H -0.000372 -0.000125 -0.000342 14 C 0.001421 0.000633 0.009246 15 H 0.002573 0.000926 -0.008513 16 C -0.007595 -0.000500 0.005772 17 H -0.018984 -0.000215 0.008651 18 C 0.002426 -0.000767 0.014409 19 H 0.002273 -0.001081 -0.002969 20 H -0.000016 -0.000183 0.007339 21 C -0.001972 0.000247 -0.001486 22 H -0.000131 -0.000002 0.000016 23 O 0.001836 0.000366 -0.005508 24 H 0.000017 0.000001 0.000014 25 H -0.000039 -0.000007 0.000044 26 O -0.000015 0.000001 -0.000003 27 C 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 35 O -0.000006 0.000000 -0.000001 36 Cl 0.000971 -0.000019 -0.000602 37 H -0.000024 0.000003 -0.000269 38 Br -0.000180 -0.000082 0.000120 39 H 0.000001 0.000000 0.000000 40 O -0.022352 -0.022145 0.125063 41 C 0.355392 0.395528 -0.002405 42 H 0.016978 0.000499 -0.019115 43 H 0.436385 0.013761 0.006208 44 H 0.013761 0.367255 0.009646 45 H 0.006208 0.009646 0.747523 Mulliken charges: 1 1 C -0.047552 2 C -0.853188 3 H 0.314320 4 H 0.252652 5 C 0.793871 6 H 0.321530 7 C 0.567067 8 H 0.381549 9 C 0.139441 10 H 0.325015 11 C 0.240295 12 C -0.492422 13 H 0.392117 14 C 0.033499 15 H 0.405780 16 C -0.194975 17 H 0.177660 18 C -0.521915 19 H 0.285390 20 H 0.291260 21 C 0.320550 22 H 0.356294 23 O -0.320492 24 H 0.154842 25 H 0.204553 26 O -0.441871 27 C -1.478278 28 H 0.293901 29 H 0.264189 30 H 0.290700 31 C -1.542598 32 H 0.300093 33 H 0.287342 34 H 0.285910 35 O -0.400331 36 Cl -0.434804 37 H 0.215189 38 Br -0.351000 39 H 0.173580 40 O -0.351058 41 C -0.364572 42 H 0.168744 43 H 0.212100 44 H 0.236046 45 H 0.109578 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.157001 2 C -0.286217 5 C 1.115402 7 C 0.948616 9 C 0.464456 11 C 0.395137 12 C 0.114884 14 C 0.439279 16 C -0.017315 18 C 0.054734 21 C 0.676844 23 O -0.320492 26 O -0.441871 27 C -0.629488 31 C -0.669255 35 O -0.226751 36 Cl -0.434804 38 Br -0.351000 40 O -0.241480 41 C 0.252318 Electronic spatial extent (au): = 7853.8162 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9220 Y= -5.8815 Z= 2.8729 Tot= 6.8220 Quadrupole moment (field-independent basis, Debye-Ang): XX= -105.7144 YY= -122.7655 ZZ= -119.5014 XY= -16.0189 XZ= -3.1141 YZ= -20.2868 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.2794 YY= -6.7717 ZZ= -3.5077 XY= -16.0189 XZ= -3.1141 YZ= -20.2868 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -78.1923 YYY= -133.6653 ZZZ= -9.5779 XYY= 9.6150 XXY= 4.6689 XXZ= 7.3732 XZZ= -11.9024 YZZ= -30.5847 YYZ= 14.7374 XYZ= -28.0606 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4565.8986 YYYY= -2893.7095 ZZZZ= -1259.5739 XXXY= -189.1967 XXXZ= -5.5699 YYYX= 42.2639 YYYZ= -86.4841 ZZZX= 64.2663 ZZZY= 21.5446 XXYY= -1331.9588 XXZZ= -1016.2857 YYZZ= -615.6402 XXYZ= 16.3284 YYXZ= 62.8875 ZZXY= -44.7478 N-N= 2.471597860184D+03 E-N=-1.414653784187D+04 KE= 3.875134132039D+03 1\1\GINC-AX4\FTS\RwB97XD\Gen\C14H25Br1Cl1O4(1+)\RZEPA\03-Jun-2016\0\\# opt=(calcfc,ts,noeigentest,cartesian) freq wb97xd/gen scrf=(cpcm,solv ent=methanol) integral=(acc2e=12,grid=ultrafine)\\Title Card Required\ \1,1\C,-0.3434630993,1.4102950922,0.9227574347\C,-1.6960154666,2.06389 76888,0.7625615432\H,-1.7373983577,2.6434973615,-0.1594523009\H,-1.811 5072389,2.7618993405,1.593571634\C,-2.8593239691,1.0802428403,0.770759 9673\H,-2.644927491,0.2747599601,1.4808813504\C,-3.2366568544,-0.85025 541,-0.6434731899\H,-3.4213504355,-1.2851522415,0.3438452172\C,-1.9858 000668,-1.4956153337,-1.2148851675\H,-1.7947825945,-1.2342167952,-2.25 173841\C,-0.8137072607,-1.6999868084,-0.3801938097\C,0.5496987343,-2.0 044858424,-0.8971335318\H,0.6157113237,-1.7850809384,-1.9632857891\C,1 .6203784856,-1.199210747,-0.1621215831\H,2.6003521053,-1.412952003,-0. 5751758504\C,1.3024907905,0.2772650624,-0.3172040119\H,1.5010106781,0. 5112130056,-1.366206083\C,1.9945438414,1.2887320753,0.5905321145\H,2.8 709772872,1.727671157,0.1258312481\H,2.2972034592,0.8299910051,1.53064 16667\C,0.8950581745,2.2978041855,0.8813918636\H,1.0398445786,2.848100 7044,1.8042180083\O,-0.1032593147,0.4453084649,-0.111264126\H,-0.98614 40086,-1.7820948402,0.6848274551\H,-0.3108014079,0.8945204404,1.890584 8719\O,-2.973538673,0.5255760019,-0.5419276211\C,-4.4324175972,-1.1019 856722,-1.5403190041\H,-4.5927136427,-2.1708575107,-1.6812862964\H,-5. 3250626586,-0.6753241604,-1.0868422391\H,-4.2782445355,-0.6378226925,- 2.5146337602\C,-4.1714855067,1.7401854826,1.1542639333\H,-4.9880986539 ,1.0203264931,1.1005813005\H,-4.1216619669,2.128466625,2.1716153406\H, -4.3907561378,2.5656027994,0.4756384922\O,-1.9899888088,-2.9401581601, -0.9891267476\Cl,0.8147520361,3.5394962443,-0.4288487172\H,0.745148988 8,-3.0666321827,-0.7514386403\Br,1.715440886,-1.790719438,1.7099125784 \H,-1.62621502,-3.4034750895,-1.7537873932\O,4.3472367327,-0.06422993, -1.4772259224\C,4.0177021009,0.7613035746,-2.5809234509\H,3.2685039961 ,0.2307521255,-3.1659560593\H,3.5965059757,1.718917624,-2.2602487311\H ,4.8842008695,0.9530773726,-3.217511506\H,5.0262327234,0.3680550695,-0 .9599080783\\Version=ES64L-G09RevD.01\State=1-A\HF=-3883.7225405\RMSD= 7.820e-09\RMSF=5.135e-06\Dipole=-0.7510319,-2.3214456,-1.1183238\Quadr upole=7.6228811,-4.8291313,-2.7937498,11.8803461,-2.3819832,15.1172977 \PG=C01 [X(C14H25Br1Cl1O4)]\\@ THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 46 days 12 hours 14 minutes 45.6 seconds. File lengths (MBytes): RWF= 4569 Int= 0 D2E= 0 Chk= 108 Scr= 2 Normal termination of Gaussian 09 at Fri Jun 3 06:32:07 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas Freq ------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,25=1,30=1,67=1,70=2,71=2,72=3,74=-58,75=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=3,87=12,98=1/2; 8/6=4,10=90,11=11,87=12/1; 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; 10/6=1,87=12/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,87=12/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 No Z-Matrix found in file; cartesian coordinates used. C -0.343463099285 1.410295092159 0.922757434666 C -1.696015466606 2.063897688814 0.762561543168 H -1.737398357659 2.643497361484 -0.159452300918 H -1.811507238936 2.761899340491 1.593571633961 C -2.859323969122 1.080242840317 0.770759967305 H -2.644927491050 0.274759960117 1.480881350388 C -3.236656854375 -0.850255409983 -0.643473189912 H -3.421350435510 -1.285152241456 0.343845217169 C -1.985800066771 -1.495615333709 -1.214885167481 H -1.794782594485 -1.234216795166 -2.251738410020 C -0.813707260700 -1.699986808399 -0.380193809670 C 0.549698734276 -2.004485842446 -0.897133531805 H 0.615711323738 -1.785080938412 -1.963285789113 C 1.620378485588 -1.199210746976 -0.162121583087 H 2.600352105261 -1.412952003029 -0.575175850361 C 1.302490790468 0.277265062439 -0.317204011908 H 1.501010678131 0.511213005606 -1.366206082966 C 1.994543841390 1.288732075262 0.590532114472 H 2.870977287215 1.727671156983 0.125831248083 H 2.297203459152 0.829991005079 1.530641666743 C 0.895058174468 2.297804185460 0.881391863637 H 1.039844578576 2.848100704377 1.804218008330 O -0.103259314657 0.445308464905 -0.111264126047 H -0.986144008556 -1.782094840171 0.684827455102 H -0.310801407942 0.894520440411 1.890584871932 O -2.973538673049 0.525576001875 -0.541927621119 C -4.432417597180 -1.101985672192 -1.540319004129 H -4.592713642671 -2.170857510663 -1.681286296352 H -5.325062658632 -0.675324160353 -1.086842239117 H -4.278244535471 -0.637822692464 -2.514633760250 C -4.171485506742 1.740185482647 1.154263933297 H -4.988098653919 1.020326493095 1.100581300466 H -4.121661966920 2.128466625021 2.171615340594 H -4.390756137755 2.565602799368 0.475638492179 O -1.989988808757 -2.940158160146 -0.989126747562 Cl 0.814752036112 3.539496244260 -0.428848717152 H 0.745148988769 -3.066632182699 -0.751438640303 Br 1.715440885959 -1.790719437990 1.709912578362 H -1.626215020025 -3.403475089485 -1.753787393220 O 4.347236732738 -0.064229929968 -1.477225922393 C 4.017702100934 0.761303574643 -2.580923450937 H 3.268503996114 0.230752125502 -3.165956059302 H 3.596505975683 1.718917623988 -2.260248731101 H 4.884200869465 0.953077372643 -3.217511505952 H 5.026232723417 0.368055069517 -0.959908078305 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343463 1.410295 0.922757 2 6 0 -1.696015 2.063898 0.762562 3 1 0 -1.737398 2.643497 -0.159452 4 1 0 -1.811507 2.761899 1.593572 5 6 0 -2.859324 1.080243 0.770760 6 1 0 -2.644927 0.274760 1.480881 7 6 0 -3.236657 -0.850255 -0.643473 8 1 0 -3.421350 -1.285152 0.343845 9 6 0 -1.985800 -1.495615 -1.214885 10 1 0 -1.794783 -1.234217 -2.251738 11 6 0 -0.813707 -1.699987 -0.380194 12 6 0 0.549699 -2.004486 -0.897134 13 1 0 0.615711 -1.785081 -1.963286 14 6 0 1.620378 -1.199211 -0.162122 15 1 0 2.600352 -1.412952 -0.575176 16 6 0 1.302491 0.277265 -0.317204 17 1 0 1.501011 0.511213 -1.366206 18 6 0 1.994544 1.288732 0.590532 19 1 0 2.870977 1.727671 0.125831 20 1 0 2.297203 0.829991 1.530642 21 6 0 0.895058 2.297804 0.881392 22 1 0 1.039845 2.848101 1.804218 23 8 0 -0.103259 0.445308 -0.111264 24 1 0 -0.986144 -1.782095 0.684827 25 1 0 -0.310801 0.894520 1.890585 26 8 0 -2.973539 0.525576 -0.541928 27 6 0 -4.432418 -1.101986 -1.540319 28 1 0 -4.592714 -2.170858 -1.681286 29 1 0 -5.325063 -0.675324 -1.086842 30 1 0 -4.278245 -0.637823 -2.514634 31 6 0 -4.171486 1.740185 1.154264 32 1 0 -4.988099 1.020326 1.100581 33 1 0 -4.121662 2.128467 2.171615 34 1 0 -4.390756 2.565603 0.475638 35 8 0 -1.989989 -2.940158 -0.989127 36 17 0 0.814752 3.539496 -0.428849 37 1 0 0.745149 -3.066632 -0.751439 38 35 0 1.715441 -1.790719 1.709913 39 1 0 -1.626215 -3.403475 -1.753787 40 8 0 4.347237 -0.064230 -1.477226 41 6 0 4.017702 0.761304 -2.580923 42 1 0 3.268504 0.230752 -3.165956 43 1 0 3.596506 1.718918 -2.260249 44 1 0 4.884201 0.953077 -3.217512 45 1 0 5.026233 0.368055 -0.959908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510714 0.000000 3 H 2.152910 1.089843 0.000000 4 H 2.105227 1.091386 1.758580 0.000000 5 C 2.541966 1.523460 2.137236 2.145439 0.000000 6 H 2.626344 2.148821 3.020798 2.625481 1.095007 7 C 3.991709 3.583685 3.832540 4.481415 2.422655 8 H 4.132066 3.790546 4.303869 4.531229 2.468446 9 C 3.963723 4.082206 4.278773 5.103356 3.367622 10 H 4.379177 4.469152 4.406543 5.545776 3.952906 11 C 3.404800 4.031276 4.446098 4.979938 3.638533 12 C 3.971205 4.934528 5.232469 5.873443 4.890691 13 H 4.411314 5.252519 5.329470 6.262400 5.268867 14 C 3.441389 4.743562 5.103046 5.527268 5.112134 15 H 4.345179 5.686545 5.953460 6.449601 6.151067 16 C 2.351686 3.653627 3.855498 4.418309 4.375973 17 H 3.074050 4.142880 4.060811 4.979824 4.889063 18 C 2.364620 3.775010 4.040453 4.202658 4.861685 19 H 3.326927 4.623407 4.707149 5.014933 5.802710 20 H 2.771172 4.249502 4.735318 4.540675 5.218220 21 C 1.524244 2.604322 2.851787 2.836914 3.948428 22 H 2.181238 3.030669 3.407483 2.860421 4.404188 23 O 1.434607 2.433161 2.739483 3.345320 2.962600 24 H 3.265119 3.911728 4.567610 4.706902 3.421866 25 H 1.097169 2.135111 3.049057 2.414009 2.789887 26 O 3.137727 2.387507 2.481919 3.303304 1.429632 27 C 5.394242 4.776397 4.816489 5.623171 3.546524 28 H 6.136923 5.682993 5.800588 6.541551 4.425700 29 H 5.762346 4.908525 4.974531 5.598589 3.551418 30 H 5.611858 4.970635 4.771775 5.875394 3.969748 31 C 3.849179 2.527088 2.909743 2.608905 1.518014 32 H 4.664369 3.470030 3.845702 3.656070 2.155007 33 H 4.043538 2.805951 3.373996 2.464181 2.157468 34 H 4.232639 2.756023 2.729417 2.817948 2.153758 35 O 5.029194 5.309935 5.650608 6.262240 4.473988 36 Cl 2.775212 3.146554 2.718246 3.404714 4.581029 37 H 4.902131 5.879950 6.254524 6.782871 5.701393 38 Br 3.886540 5.233888 5.922745 5.760142 5.482053 39 H 5.655239 6.019057 6.254610 7.017905 5.291278 40 O 5.471454 6.787229 6.789043 7.439552 7.635298 41 C 5.631761 6.747015 6.521300 7.443687 7.656957 42 H 5.581685 6.590912 6.318185 7.407181 7.332779 43 H 5.074459 6.104685 5.806783 6.722079 7.160493 44 H 6.684261 7.770080 7.486977 8.441023 8.711180 45 H 5.784836 7.143627 7.180882 7.681500 8.104593 6 7 8 9 10 6 H 0.000000 7 C 2.475618 0.000000 8 H 2.080627 1.094552 0.000000 9 C 3.291783 1.519093 2.129493 0.000000 10 H 4.114876 2.193842 3.063555 1.086224 0.000000 11 C 3.273621 2.581094 2.737905 1.453368 2.163823 12 C 4.588633 3.966495 4.222168 2.605508 2.815113 13 H 5.170783 4.178103 4.676607 2.722454 2.489405 14 C 4.802591 4.893287 5.067782 3.768380 4.003879 15 H 5.881216 5.864466 6.092769 4.631291 4.707443 16 C 4.337652 4.688456 5.019244 3.842108 3.952228 17 H 5.034940 4.982111 5.511882 4.025929 3.833138 18 C 4.831724 5.784764 6.001470 5.182206 5.366821 19 H 5.862791 6.673884 6.979830 5.981253 6.016222 20 H 4.973471 6.178480 6.211616 5.593790 5.942365 21 C 4.121116 5.413554 5.635416 5.204205 5.433868 22 H 4.506015 6.160965 6.254497 6.094045 6.414921 23 O 3.004013 3.432188 3.769794 2.920466 3.203699 24 H 2.759695 2.774440 2.508675 2.165708 3.094751 25 H 2.449511 4.245742 4.101084 4.261727 4.888002 26 O 2.064619 1.404441 2.064913 2.348130 2.722093 27 C 3.770703 1.515765 2.146132 2.499358 2.735091 28 H 4.446821 2.158688 2.501544 2.733035 3.005184 29 H 3.831317 2.142105 2.458226 3.440922 3.759285 30 H 4.411879 2.152040 3.053556 2.771364 2.567564 31 C 2.141152 3.288791 3.220582 4.567329 5.108487 32 H 2.488162 3.099734 2.888353 4.550291 5.149590 33 H 2.468620 4.192940 3.934968 5.400395 6.023958 34 H 3.050638 3.775241 3.973088 5.013499 5.349420 35 O 4.106773 2.457916 2.562158 1.462084 2.131321 36 Cl 5.125910 5.977449 6.466750 5.814920 5.737677 37 H 5.257449 4.558373 4.661870 3.184487 3.472736 38 Br 4.830266 5.562928 5.339322 4.726596 5.322222 39 H 5.003026 3.216403 3.479923 2.014856 2.232051 40 O 7.599715 7.669969 8.072044 6.498080 6.300249 41 C 7.818287 7.679620 8.251167 6.557574 6.154303 42 H 7.520885 7.060355 7.705246 5.864702 5.349654 43 H 7.418702 7.477080 8.065733 6.525960 6.147119 44 H 8.900718 8.707813 9.309947 7.563301 7.094067 45 H 8.050643 8.358215 8.706005 7.259951 7.124770 11 12 13 14 15 11 C 0.000000 12 C 1.489571 0.000000 13 H 2.134633 1.090494 0.000000 14 C 2.494615 1.528092 2.144013 0.000000 15 H 3.431648 2.158413 2.450332 1.084734 0.000000 16 C 2.896858 2.471720 2.726632 1.518250 2.146585 17 H 3.349559 2.730158 2.532435 2.095141 2.353018 18 C 4.214383 3.891788 4.227469 2.626090 3.004160 19 H 5.057845 4.512625 4.667983 3.195865 3.229267 20 H 4.441829 4.120937 4.676916 2.727856 3.091466 21 C 4.527009 4.668204 4.983992 3.720769 4.335819 22 H 5.375166 5.575405 5.986681 4.536986 5.123794 23 O 2.275819 2.654324 2.986895 2.382846 3.313285 24 H 1.082010 2.216049 3.094908 2.801970 3.819271 25 H 3.484368 4.112915 4.784455 3.510950 4.458612 26 O 3.105505 4.352078 4.499123 4.921709 5.901462 27 C 3.846890 5.103888 5.111666 6.208480 7.105494 28 H 4.024357 5.204515 5.230300 6.469503 7.316973 29 H 4.679916 6.026233 6.106759 7.026288 7.976095 30 H 4.205597 5.271917 5.056777 6.375204 7.188700 31 C 5.046189 6.365562 6.712963 6.627112 7.667530 32 H 5.197917 6.618728 6.975692 7.084683 8.143316 33 H 5.666688 6.951268 7.406481 7.034969 8.079108 34 H 5.632316 6.868647 7.066931 7.121397 8.112256 35 O 1.814514 2.708128 3.012119 4.092626 4.855404 36 Cl 5.486933 5.570034 5.544839 4.814096 5.266548 37 H 2.106081 1.089763 1.768531 2.144897 2.491487 38 Br 3.282281 2.863798 3.834296 1.965561 2.479396 39 H 2.334267 2.725000 2.772963 4.234684 4.818213 40 O 5.523995 4.303765 4.137857 3.233178 2.384188 41 C 5.851810 4.744659 4.294076 3.929552 3.280136 42 H 5.305909 4.187570 3.542218 3.712699 3.140117 43 H 5.888420 5.000485 4.609916 4.101547 3.693291 44 H 6.896034 5.737529 5.224040 4.961884 4.218530 45 H 6.222360 5.066779 5.009537 3.833096 3.033958 16 17 18 19 20 16 C 0.000000 17 H 1.092953 0.000000 18 C 1.525119 2.162622 0.000000 19 H 2.181767 2.362785 1.084781 0.000000 20 H 2.170137 3.021137 1.088968 1.763105 0.000000 21 C 2.384368 2.934414 1.520426 2.190931 2.131200 22 H 3.343443 3.965515 2.194565 2.724957 2.393441 23 O 1.430658 2.037868 2.367416 3.247576 2.933608 24 H 3.237728 3.956253 4.280581 5.244837 4.280043 25 H 2.803221 3.746502 2.675847 3.732588 2.633517 26 O 4.289124 4.549861 5.152351 6.004107 5.671766 27 C 6.023912 6.151284 7.180661 8.007658 7.645334 28 H 6.527439 6.665302 7.779581 8.612252 8.172670 29 H 6.739750 6.934060 7.761942 8.626705 8.198545 30 H 6.067181 6.003246 7.259583 7.979912 7.858451 31 C 5.854039 6.327745 6.208182 7.117170 6.543245 32 H 6.491053 6.960803 7.006389 7.950821 7.300466 33 H 6.248408 6.837115 6.372829 7.296771 6.580176 34 H 6.186934 6.505830 6.512730 7.318283 6.989577 35 O 4.652281 4.923538 6.021240 6.830868 6.240455 36 Cl 3.300380 3.243469 2.738062 2.796148 3.657688 37 H 3.417724 3.708132 4.725576 5.317339 4.774980 38 Br 2.925114 3.848036 3.288454 4.027859 2.690485 39 H 4.918225 5.025390 6.373581 7.077172 6.641003 40 O 3.276087 2.905936 3.411934 2.821355 3.748271 41 C 3.568066 2.805676 3.798616 3.094409 4.457556 42 H 3.461612 2.538068 4.105301 3.637947 4.833274 43 H 3.334110 2.578558 3.298226 2.493962 4.104781 44 H 4.658020 3.881823 4.792075 3.978820 5.408573 45 H 3.779890 3.551445 3.527414 2.769930 3.723416 21 22 23 24 25 21 C 0.000000 22 H 1.084157 0.000000 23 O 2.326745 3.278593 0.000000 24 H 4.497014 5.176522 2.524792 0.000000 25 H 2.107551 2.376590 2.062102 3.012343 0.000000 26 O 4.486945 5.196707 2.903518 3.283293 3.625384 27 C 6.767958 7.532248 4.814346 4.158200 5.722312 28 H 7.526745 8.310499 5.428121 4.330932 6.363142 29 H 7.169612 7.828461 5.429070 4.815597 6.039230 30 H 6.849376 7.686756 4.937597 4.731156 6.123286 31 C 5.104436 5.367297 4.452946 4.772131 4.020224 32 H 6.024245 6.338136 5.065656 4.903270 4.745213 33 H 5.182744 5.224366 4.918549 5.228241 4.015502 34 H 5.308124 5.597888 4.818997 5.526085 4.630402 35 O 6.265667 7.105393 3.973887 2.269568 5.081060 36 Cl 1.806925 2.348464 3.243085 5.727376 3.693581 37 H 5.609437 6.449984 3.669243 2.590419 4.877094 38 Br 4.251529 4.688707 3.409425 2.889539 3.368800 39 H 6.767982 7.671341 4.453135 2.997567 5.786582 40 O 4.802064 5.494396 4.683204 6.005871 5.827407 41 C 4.909111 5.696650 4.814706 6.494034 6.224795 42 H 5.127082 6.043183 4.554774 6.081292 6.230620 43 H 4.183639 4.932693 4.464132 6.475434 5.759870 44 H 5.875590 6.602118 5.897572 7.561109 7.285885 45 H 4.917410 5.448147 5.199794 6.593707 6.073418 26 27 28 29 30 26 O 0.000000 27 C 2.402929 0.000000 28 H 3.345238 1.089979 0.000000 29 H 2.696063 1.088346 1.768140 0.000000 30 H 2.635778 1.090186 1.773007 1.770826 0.000000 31 C 2.405705 3.925150 4.849127 3.491129 4.373458 32 H 2.645953 3.433270 4.251914 2.788117 4.040190 33 H 3.354215 4.930603 5.792316 4.463963 5.444061 34 H 2.684335 4.185335 5.208375 3.717241 4.383643 35 O 3.630244 3.106147 2.800908 4.032585 3.586647 36 Cl 4.842277 7.093061 7.963506 7.476295 6.909349 37 H 5.174601 5.593690 5.491794 6.532865 5.851705 38 Br 5.694079 6.988170 7.171998 7.657326 7.422953 39 H 4.326815 3.635546 3.213210 4.644254 3.906531 40 O 7.403810 8.840998 9.187069 9.699444 8.706558 41 C 7.286324 8.715459 9.140360 9.569923 8.413363 42 H 6.777576 7.982674 8.352887 8.887805 7.624438 43 H 6.895084 8.540457 9.084540 9.311480 8.223785 44 H 8.311773 9.686880 10.096082 10.555591 9.326061 45 H 8.012232 9.589784 9.974497 10.404522 9.486952 31 32 33 34 35 31 C 0.000000 32 H 1.089925 0.000000 33 H 1.090068 1.767993 0.000000 34 H 1.090837 1.770664 1.771959 0.000000 35 O 5.590945 5.388968 6.342340 6.182445 0.000000 36 Cl 5.532299 6.508337 5.755137 5.372512 7.082825 37 H 7.135159 7.280339 7.695398 7.720448 2.748358 38 Br 6.887085 7.294567 7.045918 7.601751 4.726122 39 H 6.433693 6.246575 7.227615 6.945712 0.965246 40 O 9.096663 9.745247 9.478618 9.331785 6.976362 41 C 9.053874 9.732678 9.523918 9.126896 7.233739 42 H 8.734766 9.327286 9.311581 8.796420 6.514983 43 H 8.485343 9.245466 8.909504 8.485182 7.384556 44 H 10.086497 10.775562 10.560767 10.112587 8.208378 45 H 9.536796 10.244897 9.827994 9.775975 7.757093 36 37 38 39 40 36 Cl 0.000000 37 H 6.614366 0.000000 38 Br 5.813496 2.937289 0.000000 39 H 7.477876 2.596446 5.075910 0.000000 40 O 5.154065 4.745126 4.479394 6.849027 0.000000 41 C 4.754857 5.358144 5.497682 7.062814 1.417126 42 H 4.945750 4.803120 5.502040 6.257803 2.025460 43 H 3.795614 5.771328 5.623001 7.332955 2.087184 44 H 5.570154 6.274658 6.469078 7.969163 2.086106 45 H 5.298739 5.492560 4.769653 7.688286 0.956830 41 42 43 44 45 41 C 0.000000 42 H 1.088598 0.000000 43 H 1.094195 1.772718 0.000000 44 H 1.092173 1.770562 1.777926 0.000000 45 H 1.949223 2.824024 2.357930 2.336493 0.000000 Stoichiometry C14H25BrClO4(1+) Framework group C1[X(C14H25BrClO4)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.337754 1.401915 -0.925583 2 6 0 1.689824 2.058095 -0.771989 3 1 0 1.732382 2.643117 0.146540 4 1 0 1.802747 2.751376 -1.607293 5 6 0 2.854327 1.075834 -0.776844 6 1 0 2.639470 0.265958 -1.481811 7 6 0 3.236946 -0.845914 0.647848 8 1 0 3.420151 -1.286340 -0.337294 9 6 0 1.988063 -1.489458 1.225590 10 1 0 1.798851 -1.222246 2.261292 11 6 0 0.814513 -1.700132 0.394521 12 6 0 -0.547452 -2.003276 0.916034 13 1 0 -0.611548 -1.777733 1.981022 14 6 0 -1.620632 -1.203616 0.178543 15 1 0 -2.599491 -1.416141 0.594854 16 6 0 -1.304251 0.274128 0.324354 17 1 0 -1.500907 0.513952 1.372380 18 6 0 -1.999414 1.279432 -0.587841 19 1 0 -2.875434 1.720003 -0.123905 20 1 0 -2.303435 0.814842 -1.524633 21 6 0 -0.901775 2.288134 -0.886846 22 1 0 -1.049135 2.832857 -1.812567 23 8 0 0.100865 0.442686 0.114543 24 1 0 0.984866 -1.788244 -0.670356 25 1 0 0.303744 0.880460 -1.890316 26 8 0 2.971921 0.528978 0.538819 27 6 0 4.434855 -1.090942 1.543683 28 1 0 4.596760 -2.158776 1.690554 29 1 0 5.326040 -0.665843 1.085888 30 1 0 4.282108 -0.621289 2.515589 31 6 0 4.164883 1.735132 -1.166893 32 1 0 4.982493 1.016598 -1.110693 33 1 0 4.112492 2.117407 -2.186387 34 1 0 4.384526 2.564763 -0.493547 35 8 0 1.993573 -2.935288 1.008255 36 17 0 -0.820315 3.537550 0.415960 37 1 0 -0.741888 -3.066493 0.776942 38 35 0 -1.718804 -1.806157 -1.689809 39 1 0 1.631942 -3.394578 1.776353 40 8 0 -4.346186 -0.064315 1.492616 41 6 0 -4.015407 0.768049 2.590797 42 1 0 -3.264355 0.241838 3.177371 43 1 0 -3.596054 1.724289 2.263674 44 1 0 -4.880834 0.962474 3.228038 45 1 0 -5.026775 0.364112 0.974184 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2742373 0.1911129 0.1495291 Basis read from chk: "chk.chk" (5D, 7F) There are 1359 symmetry adapted cartesian basis functions of A symmetry. There are 1211 symmetry adapted basis functions of A symmetry. 1211 basis functions, 1759 primitive gaussians, 1359 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2471.6415132384 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2471.5978601841 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1211 RedAO= T EigKep= 1.21D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.42D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 25369392. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 2879. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2550 2175. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2879. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 932 672. Error on total polarization charges = 0.01651 SCF Done: E(RwB97XD) = -3883.72254052 A.U. after 2 cycles NFock= 2 Conv=0.13D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1205 NBasis= 1211 NAE= 96 NBE= 96 NFC= 0 NFV= 0 NROrb= 1205 NOA= 96 NOB= 96 NVA= 1109 NVB= 1109 **** Warning!!: The largest alpha MO coefficient is 0.10524838D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 46 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.06D-13 1.00D-09 XBig12= 8.71D+01 1.61D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.06D-13 1.00D-09 XBig12= 6.64D+00 2.52D-01. 135 vectors produced by pass 2 Test12= 1.06D-13 1.00D-09 XBig12= 2.47D-01 3.81D-02. 135 vectors produced by pass 3 Test12= 1.06D-13 1.00D-09 XBig12= 3.92D-03 7.73D-03. 135 vectors produced by pass 4 Test12= 1.06D-13 1.00D-09 XBig12= 4.72D-05 6.90D-04. 135 vectors produced by pass 5 Test12= 1.06D-13 1.00D-09 XBig12= 4.04D-07 4.60D-05. 135 vectors produced by pass 6 Test12= 1.06D-13 1.00D-09 XBig12= 3.23D-09 3.76D-06. 57 vectors produced by pass 7 Test12= 1.06D-13 1.00D-09 XBig12= 2.11D-11 3.23D-07. 3 vectors produced by pass 8 Test12= 1.06D-13 1.00D-09 XBig12= 1.28D-13 2.00D-08. 3 vectors produced by pass 9 Test12= 1.06D-13 1.00D-09 XBig12= 7.88D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 1008 with 138 vectors. Isotropic polarizability for W= 0.000000 283.06 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -483.14265-101.69789 -62.68963 -56.48093 -56.47746 Alpha occ. eigenvalues -- -56.47745 -19.36376 -19.29952 -19.27198 -19.26305 Alpha occ. eigenvalues -- -10.43520 -10.39796 -10.37582 -10.37192 -10.36814 Alpha occ. eigenvalues -- -10.36785 -10.36731 -10.35293 -10.34359 -10.32836 Alpha occ. eigenvalues -- -10.31037 -10.29597 -10.28635 -10.27778 -9.58359 Alpha occ. eigenvalues -- -8.82953 -7.32972 -7.32152 -7.32149 -6.65074 Alpha occ. eigenvalues -- -6.63973 -6.63970 -2.75459 -2.75144 -2.75141 Alpha occ. eigenvalues -- -2.74251 -2.74251 -1.23684 -1.19039 -1.16312 Alpha occ. eigenvalues -- -1.13571 -0.98961 -0.97758 -0.94098 -0.92690 Alpha occ. eigenvalues -- -0.89088 -0.88230 -0.85666 -0.85030 -0.81045 Alpha occ. eigenvalues -- -0.78832 -0.77179 -0.73610 -0.72702 -0.71660 Alpha occ. eigenvalues -- -0.70605 -0.68334 -0.67870 -0.63950 -0.63317 Alpha occ. eigenvalues -- -0.61675 -0.60979 -0.60880 -0.58644 -0.57212 Alpha occ. eigenvalues -- -0.56956 -0.56132 -0.54781 -0.53785 -0.53355 Alpha occ. eigenvalues -- -0.52970 -0.52589 -0.51944 -0.51435 -0.50992 Alpha occ. eigenvalues -- -0.50024 -0.49564 -0.48870 -0.48205 -0.47957 Alpha occ. eigenvalues -- -0.47221 -0.46719 -0.46218 -0.45118 -0.44765 Alpha occ. eigenvalues -- -0.43631 -0.43404 -0.43138 -0.41746 -0.39971 Alpha occ. eigenvalues -- -0.39699 -0.38807 -0.38325 -0.37632 -0.37214 Alpha occ. eigenvalues -- -0.35957 Alpha virt. eigenvalues -- -0.01543 0.03428 0.04933 0.05287 0.05497 Alpha virt. eigenvalues -- 0.05781 0.06626 0.07047 0.07340 0.07820 Alpha virt. eigenvalues -- 0.07979 0.08331 0.09321 0.09576 0.09837 Alpha virt. eigenvalues -- 0.10156 0.10670 0.10771 0.11258 0.11833 Alpha virt. eigenvalues -- 0.12347 0.12462 0.12624 0.13089 0.13490 Alpha virt. eigenvalues -- 0.13546 0.13953 0.14278 0.14845 0.15022 Alpha virt. eigenvalues -- 0.15438 0.15614 0.16032 0.16365 0.16445 Alpha virt. eigenvalues -- 0.17099 0.17389 0.17572 0.17928 0.18264 Alpha virt. eigenvalues -- 0.18519 0.18672 0.19052 0.19511 0.20164 Alpha virt. eigenvalues -- 0.20507 0.20901 0.21148 0.21482 0.21869 Alpha virt. eigenvalues -- 0.22314 0.22464 0.22606 0.22981 0.23161 Alpha virt. eigenvalues -- 0.23260 0.23747 0.23787 0.24107 0.24211 Alpha virt. eigenvalues -- 0.24641 0.25094 0.25262 0.25370 0.25667 Alpha virt. eigenvalues -- 0.25911 0.26203 0.26433 0.26684 0.26896 Alpha virt. eigenvalues -- 0.27282 0.27513 0.27808 0.27991 0.28155 Alpha virt. eigenvalues -- 0.28265 0.28623 0.28909 0.29046 0.29415 Alpha virt. eigenvalues -- 0.29449 0.29691 0.29915 0.30159 0.30561 Alpha virt. eigenvalues -- 0.31005 0.31102 0.31237 0.31607 0.31925 Alpha virt. eigenvalues -- 0.32063 0.32230 0.32555 0.32806 0.33050 Alpha virt. eigenvalues -- 0.33090 0.33367 0.33738 0.33760 0.34030 Alpha virt. eigenvalues -- 0.34290 0.34605 0.34678 0.34850 0.35293 Alpha virt. eigenvalues -- 0.35519 0.35675 0.36015 0.36314 0.36542 Alpha virt. eigenvalues -- 0.36944 0.36995 0.37125 0.37235 0.37594 Alpha virt. eigenvalues -- 0.37815 0.38018 0.38360 0.38661 0.38941 Alpha virt. eigenvalues -- 0.39355 0.39574 0.39702 0.40127 0.40673 Alpha virt. eigenvalues -- 0.40782 0.40923 0.41135 0.41317 0.41564 Alpha virt. eigenvalues -- 0.41831 0.42135 0.42605 0.42698 0.43035 Alpha virt. eigenvalues -- 0.43056 0.43679 0.43981 0.44167 0.44384 Alpha virt. eigenvalues -- 0.44780 0.44913 0.45066 0.45438 0.45676 Alpha virt. eigenvalues -- 0.46053 0.46160 0.46461 0.46712 0.46770 Alpha virt. eigenvalues -- 0.47156 0.47440 0.47795 0.47902 0.48386 Alpha virt. eigenvalues -- 0.48497 0.48577 0.48950 0.49011 0.49342 Alpha virt. eigenvalues -- 0.49672 0.49938 0.50042 0.50401 0.50783 Alpha virt. eigenvalues -- 0.50986 0.51346 0.51439 0.51467 0.51860 Alpha virt. eigenvalues -- 0.52264 0.52361 0.52625 0.53017 0.53180 Alpha virt. eigenvalues -- 0.53512 0.53943 0.54091 0.54558 0.54797 Alpha virt. eigenvalues -- 0.55010 0.55226 0.55515 0.56072 0.56404 Alpha virt. eigenvalues -- 0.56515 0.56836 0.56977 0.57480 0.57749 Alpha virt. eigenvalues -- 0.57861 0.57952 0.58435 0.59008 0.59215 Alpha virt. eigenvalues -- 0.59794 0.59916 0.60532 0.60610 0.61024 Alpha virt. eigenvalues -- 0.61153 0.61325 0.61829 0.61950 0.62201 Alpha virt. eigenvalues -- 0.62921 0.62982 0.63088 0.63298 0.63575 Alpha virt. eigenvalues -- 0.63922 0.64095 0.64599 0.64753 0.64874 Alpha virt. eigenvalues -- 0.65165 0.65600 0.65798 0.66457 0.66739 Alpha virt. eigenvalues -- 0.66846 0.67033 0.67197 0.67701 0.67920 Alpha virt. eigenvalues -- 0.68094 0.68456 0.68504 0.69161 0.69549 Alpha virt. eigenvalues -- 0.69667 0.70069 0.70223 0.70270 0.70727 Alpha virt. eigenvalues -- 0.71078 0.71423 0.71939 0.72001 0.72339 Alpha virt. eigenvalues -- 0.72703 0.72863 0.73378 0.73410 0.73798 Alpha virt. eigenvalues -- 0.73877 0.74280 0.74801 0.75191 0.75560 Alpha virt. eigenvalues -- 0.75945 0.76171 0.76554 0.76712 0.76933 Alpha virt. eigenvalues -- 0.77194 0.77476 0.77853 0.78013 0.78212 Alpha virt. eigenvalues -- 0.78486 0.78809 0.79111 0.79311 0.79799 Alpha virt. eigenvalues -- 0.79911 0.80162 0.80403 0.80831 0.81191 Alpha virt. eigenvalues -- 0.81417 0.82004 0.82067 0.82270 0.82512 Alpha virt. eigenvalues -- 0.82880 0.83007 0.83547 0.83820 0.83982 Alpha virt. eigenvalues -- 0.84294 0.84863 0.85005 0.85215 0.85797 Alpha virt. eigenvalues -- 0.85901 0.86451 0.86687 0.86959 0.87095 Alpha virt. eigenvalues -- 0.87451 0.87843 0.88290 0.88463 0.88920 Alpha virt. eigenvalues -- 0.89249 0.89866 0.90035 0.90243 0.90562 Alpha virt. eigenvalues -- 0.90944 0.91157 0.91645 0.91871 0.92466 Alpha virt. eigenvalues -- 0.92633 0.93147 0.93598 0.93893 0.93957 Alpha virt. eigenvalues -- 0.94027 0.94500 0.95173 0.95315 0.95536 Alpha virt. eigenvalues -- 0.96236 0.96978 0.97181 0.97652 0.97744 Alpha virt. eigenvalues -- 0.98308 0.98612 0.98878 0.99225 0.99639 Alpha virt. eigenvalues -- 1.00047 1.00771 1.01036 1.01484 1.01910 Alpha virt. eigenvalues -- 1.02647 1.03515 1.03649 1.04432 1.04693 Alpha virt. eigenvalues -- 1.04956 1.05636 1.05771 1.06679 1.07076 Alpha virt. eigenvalues -- 1.07885 1.08205 1.08926 1.09277 1.10649 Alpha virt. eigenvalues -- 1.11051 1.11412 1.12244 1.12576 1.13182 Alpha virt. eigenvalues -- 1.13757 1.13833 1.14197 1.14445 1.14722 Alpha virt. eigenvalues -- 1.15237 1.15553 1.16930 1.17016 1.17579 Alpha virt. eigenvalues -- 1.18100 1.18278 1.19532 1.20090 1.20214 Alpha virt. eigenvalues -- 1.21429 1.22050 1.22135 1.22827 1.23200 Alpha virt. eigenvalues -- 1.23349 1.24046 1.24221 1.25353 1.25526 Alpha virt. eigenvalues -- 1.26096 1.26972 1.27684 1.28172 1.28691 Alpha virt. eigenvalues -- 1.28878 1.29329 1.29795 1.30182 1.30864 Alpha virt. eigenvalues -- 1.31235 1.32392 1.32604 1.32776 1.33205 Alpha virt. eigenvalues -- 1.34012 1.34454 1.35131 1.35414 1.35956 Alpha virt. eigenvalues -- 1.36055 1.36355 1.37050 1.37473 1.38035 Alpha virt. eigenvalues -- 1.38520 1.38819 1.39236 1.39939 1.40365 Alpha virt. eigenvalues -- 1.40718 1.41227 1.41817 1.42401 1.42488 Alpha virt. eigenvalues -- 1.43410 1.43840 1.44134 1.44145 1.44485 Alpha virt. eigenvalues -- 1.45801 1.45902 1.46323 1.46467 1.47522 Alpha virt. eigenvalues -- 1.48208 1.48316 1.49099 1.49777 1.50168 Alpha virt. eigenvalues -- 1.50227 1.50868 1.50938 1.51290 1.51644 Alpha virt. eigenvalues -- 1.52199 1.52894 1.53818 1.53824 1.54504 Alpha virt. eigenvalues -- 1.54792 1.55397 1.56148 1.56390 1.57067 Alpha virt. eigenvalues -- 1.57555 1.58263 1.58371 1.58900 1.59346 Alpha virt. eigenvalues -- 1.59452 1.60216 1.60261 1.61453 1.61905 Alpha virt. eigenvalues -- 1.62166 1.62439 1.63287 1.63677 1.64686 Alpha virt. eigenvalues -- 1.64756 1.65016 1.65444 1.65754 1.66188 Alpha virt. eigenvalues -- 1.66913 1.67270 1.68000 1.68436 1.68868 Alpha virt. eigenvalues -- 1.69385 1.70184 1.70565 1.70919 1.72048 Alpha virt. eigenvalues -- 1.72435 1.72738 1.73245 1.73332 1.73792 Alpha virt. eigenvalues -- 1.74588 1.74651 1.75115 1.75555 1.76466 Alpha virt. eigenvalues -- 1.77021 1.77145 1.77293 1.78461 1.78723 Alpha virt. eigenvalues -- 1.79505 1.79989 1.80221 1.80824 1.81036 Alpha virt. eigenvalues -- 1.81599 1.82338 1.83216 1.83912 1.84198 Alpha virt. eigenvalues -- 1.85045 1.85592 1.86320 1.86649 1.87213 Alpha virt. eigenvalues -- 1.87505 1.88168 1.88516 1.89725 1.90323 Alpha virt. eigenvalues -- 1.90886 1.91022 1.91332 1.92442 1.92700 Alpha virt. eigenvalues -- 1.93549 1.93750 1.94501 1.95404 1.96166 Alpha virt. eigenvalues -- 1.96689 1.97210 1.98844 2.00072 2.00695 Alpha virt. eigenvalues -- 2.01398 2.02847 2.03478 2.03975 2.04288 Alpha virt. eigenvalues -- 2.04805 2.05697 2.06337 2.07009 2.07615 Alpha virt. eigenvalues -- 2.07950 2.08499 2.09641 2.10700 2.11164 Alpha virt. eigenvalues -- 2.11943 2.12887 2.13674 2.14855 2.15377 Alpha virt. eigenvalues -- 2.15849 2.16465 2.17414 2.18415 2.19166 Alpha virt. eigenvalues -- 2.20418 2.20928 2.21556 2.22004 2.23032 Alpha virt. eigenvalues -- 2.24068 2.25683 2.26241 2.26433 2.26863 Alpha virt. eigenvalues -- 2.27540 2.29360 2.29758 2.30121 2.30434 Alpha virt. eigenvalues -- 2.30813 2.32598 2.33101 2.33296 2.34382 Alpha virt. eigenvalues -- 2.34760 2.36109 2.36687 2.36982 2.38172 Alpha virt. eigenvalues -- 2.38959 2.39399 2.41074 2.41467 2.41974 Alpha virt. eigenvalues -- 2.43753 2.44733 2.44972 2.46952 2.47545 Alpha virt. eigenvalues -- 2.48011 2.48341 2.49420 2.50904 2.51548 Alpha virt. eigenvalues -- 2.51927 2.53627 2.54932 2.55898 2.57293 Alpha virt. eigenvalues -- 2.58316 2.58588 2.59213 2.61716 2.61810 Alpha virt. eigenvalues -- 2.62887 2.65627 2.66854 2.67565 2.68385 Alpha virt. eigenvalues -- 2.69707 2.70808 2.72250 2.72637 2.73579 Alpha virt. eigenvalues -- 2.74305 2.75377 2.76258 2.77226 2.78119 Alpha virt. eigenvalues -- 2.78625 2.80480 2.81926 2.82032 2.83708 Alpha virt. eigenvalues -- 2.84032 2.86114 2.86315 2.87308 2.87882 Alpha virt. eigenvalues -- 2.88625 2.90268 2.90901 2.91170 2.92537 Alpha virt. eigenvalues -- 2.92889 2.94100 2.94459 2.94947 2.95616 Alpha virt. eigenvalues -- 2.95862 2.96393 2.96713 2.97505 2.98214 Alpha virt. eigenvalues -- 2.98537 2.99129 3.00057 3.00306 3.00919 Alpha virt. eigenvalues -- 3.02081 3.02221 3.02937 3.03939 3.04934 Alpha virt. eigenvalues -- 3.06028 3.06811 3.07613 3.08274 3.08690 Alpha virt. eigenvalues -- 3.08922 3.09773 3.10151 3.10969 3.11445 Alpha virt. eigenvalues -- 3.11881 3.13604 3.14007 3.14735 3.15048 Alpha virt. eigenvalues -- 3.15360 3.15451 3.16443 3.17423 3.17636 Alpha virt. eigenvalues -- 3.18354 3.19384 3.20118 3.20710 3.20984 Alpha virt. eigenvalues -- 3.21716 3.21772 3.22686 3.23690 3.23823 Alpha virt. eigenvalues -- 3.25597 3.26425 3.26889 3.27336 3.27884 Alpha virt. eigenvalues -- 3.28086 3.29636 3.30213 3.30561 3.31653 Alpha virt. eigenvalues -- 3.31950 3.32510 3.32764 3.33905 3.34099 Alpha virt. eigenvalues -- 3.34565 3.35302 3.35647 3.36450 3.36862 Alpha virt. eigenvalues -- 3.37426 3.38033 3.38597 3.39480 3.40309 Alpha virt. eigenvalues -- 3.40978 3.41317 3.41463 3.42567 3.43038 Alpha virt. eigenvalues -- 3.43145 3.43675 3.44222 3.44707 3.45130 Alpha virt. eigenvalues -- 3.46259 3.47216 3.47803 3.47975 3.48154 Alpha virt. eigenvalues -- 3.48716 3.49858 3.50794 3.51548 3.51559 Alpha virt. eigenvalues -- 3.52166 3.52362 3.53480 3.54302 3.54726 Alpha virt. eigenvalues -- 3.54970 3.55281 3.56979 3.57336 3.57861 Alpha virt. eigenvalues -- 3.58046 3.58720 3.59352 3.59703 3.59928 Alpha virt. eigenvalues -- 3.61038 3.61505 3.61539 3.62466 3.63020 Alpha virt. eigenvalues -- 3.63517 3.64117 3.64484 3.65059 3.65385 Alpha virt. eigenvalues -- 3.66340 3.66917 3.67784 3.67915 3.68970 Alpha virt. eigenvalues -- 3.69794 3.70242 3.70774 3.71283 3.72017 Alpha virt. eigenvalues -- 3.72061 3.72299 3.72952 3.73499 3.74809 Alpha virt. eigenvalues -- 3.75279 3.75649 3.75754 3.76839 3.77654 Alpha virt. eigenvalues -- 3.79006 3.79229 3.79687 3.80252 3.81034 Alpha virt. eigenvalues -- 3.81170 3.81883 3.82551 3.83113 3.83675 Alpha virt. eigenvalues -- 3.84700 3.85142 3.86005 3.86844 3.87390 Alpha virt. eigenvalues -- 3.88748 3.89610 3.89725 3.90507 3.90674 Alpha virt. eigenvalues -- 3.92465 3.92785 3.93674 3.93735 3.94489 Alpha virt. eigenvalues -- 3.95404 3.96431 3.96666 3.97207 3.97843 Alpha virt. eigenvalues -- 3.99040 4.00517 4.01560 4.02285 4.03340 Alpha virt. eigenvalues -- 4.03829 4.04555 4.04841 4.05998 4.06718 Alpha virt. eigenvalues -- 4.07062 4.08839 4.09584 4.10100 4.10341 Alpha virt. eigenvalues -- 4.10854 4.11385 4.12595 4.13127 4.13576 Alpha virt. eigenvalues -- 4.14410 4.15383 4.15461 4.16366 4.16593 Alpha virt. eigenvalues -- 4.17190 4.18523 4.18853 4.18875 4.19248 Alpha virt. eigenvalues -- 4.20388 4.21184 4.21461 4.21644 4.21990 Alpha virt. eigenvalues -- 4.23052 4.23898 4.24295 4.25129 4.25419 Alpha virt. eigenvalues -- 4.26341 4.26638 4.27719 4.28285 4.28789 Alpha virt. eigenvalues -- 4.28845 4.30007 4.30451 4.30596 4.31436 Alpha virt. eigenvalues -- 4.31953 4.32217 4.32993 4.33572 4.33926 Alpha virt. eigenvalues -- 4.34249 4.34860 4.35560 4.36029 4.36570 Alpha virt. eigenvalues -- 4.36752 4.37480 4.38053 4.38702 4.39280 Alpha virt. eigenvalues -- 4.40090 4.40492 4.40720 4.41276 4.41720 Alpha virt. eigenvalues -- 4.42492 4.42772 4.43477 4.44470 4.45544 Alpha virt. eigenvalues -- 4.45869 4.46619 4.47205 4.48220 4.48888 Alpha virt. eigenvalues -- 4.49792 4.50745 4.51262 4.51563 4.52472 Alpha virt. eigenvalues -- 4.53493 4.54276 4.55008 4.56668 4.57195 Alpha virt. eigenvalues -- 4.57878 4.58335 4.58778 4.59384 4.59513 Alpha virt. eigenvalues -- 4.61919 4.62180 4.62590 4.63514 4.64454 Alpha virt. eigenvalues -- 4.64969 4.65218 4.66050 4.66389 4.66995 Alpha virt. eigenvalues -- 4.68304 4.69312 4.69966 4.71321 4.71682 Alpha virt. eigenvalues -- 4.72511 4.73096 4.73851 4.74271 4.74986 Alpha virt. eigenvalues -- 4.76511 4.77955 4.79117 4.80855 4.81022 Alpha virt. eigenvalues -- 4.81711 4.82922 4.83091 4.83665 4.85293 Alpha virt. eigenvalues -- 4.85915 4.86527 4.87670 4.88425 4.89269 Alpha virt. eigenvalues -- 4.89735 4.90609 4.91154 4.92013 4.92829 Alpha virt. eigenvalues -- 4.93818 4.94306 4.94948 4.95664 4.97325 Alpha virt. eigenvalues -- 4.98115 4.99133 4.99745 5.00455 5.01793 Alpha virt. eigenvalues -- 5.02674 5.03561 5.04219 5.06265 5.06836 Alpha virt. eigenvalues -- 5.07644 5.08129 5.09009 5.10289 5.10864 Alpha virt. eigenvalues -- 5.12305 5.13793 5.14829 5.15234 5.15477 Alpha virt. eigenvalues -- 5.16237 5.17413 5.18443 5.19138 5.19779 Alpha virt. eigenvalues -- 5.20740 5.21740 5.22174 5.23218 5.24253 Alpha virt. eigenvalues -- 5.25083 5.26953 5.27697 5.28765 5.29108 Alpha virt. eigenvalues -- 5.30122 5.31325 5.31978 5.32209 5.33964 Alpha virt. eigenvalues -- 5.34356 5.35338 5.36216 5.36383 5.38054 Alpha virt. eigenvalues -- 5.38970 5.40695 5.40909 5.42081 5.42996 Alpha virt. eigenvalues -- 5.43991 5.44282 5.46059 5.46990 5.47912 Alpha virt. eigenvalues -- 5.49116 5.50128 5.50736 5.51885 5.52096 Alpha virt. eigenvalues -- 5.53225 5.53881 5.54786 5.56979 5.58108 Alpha virt. eigenvalues -- 5.58749 5.59111 5.60120 5.62072 5.62891 Alpha virt. eigenvalues -- 5.64679 5.66020 5.66659 5.67562 5.67800 Alpha virt. eigenvalues -- 5.69076 5.70215 5.70985 5.71578 5.72306 Alpha virt. eigenvalues -- 5.74183 5.74724 5.75228 5.75816 5.76752 Alpha virt. eigenvalues -- 5.78545 5.79373 5.80231 5.82889 5.83070 Alpha virt. eigenvalues -- 5.84001 5.84739 5.85426 5.87781 5.87984 Alpha virt. eigenvalues -- 5.88353 5.91005 5.91686 5.91907 5.92983 Alpha virt. eigenvalues -- 5.94077 5.97432 5.98265 5.99020 6.01204 Alpha virt. eigenvalues -- 6.03185 6.03853 6.08095 6.13759 6.17822 Alpha virt. eigenvalues -- 6.19158 6.22259 6.26218 6.26971 6.31025 Alpha virt. eigenvalues -- 6.37213 6.47620 6.50806 6.62342 6.66189 Alpha virt. eigenvalues -- 6.67110 6.70030 6.76117 6.80820 6.83891 Alpha virt. eigenvalues -- 6.88851 6.96441 6.98005 6.99201 7.06226 Alpha virt. eigenvalues -- 7.08822 7.20678 7.21332 7.32570 7.35384 Alpha virt. eigenvalues -- 7.38644 7.40143 7.42651 7.51762 7.54498 Alpha virt. eigenvalues -- 7.71839 7.72628 7.77699 7.78826 7.81770 Alpha virt. eigenvalues -- 7.83030 8.27110 8.33918 8.36491 8.45511 Alpha virt. eigenvalues -- 8.48728 8.51903 11.22182 11.24108 11.68709 Alpha virt. eigenvalues -- 23.32197 23.37764 23.40710 23.48753 23.56777 Alpha virt. eigenvalues -- 23.59538 23.66787 23.72580 23.80368 23.82747 Alpha virt. eigenvalues -- 23.86483 23.89312 24.00670 24.01491 27.09724 Alpha virt. eigenvalues -- 44.32229 44.62039 45.01484 45.04398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.514409 -0.254227 -0.134912 0.055222 -0.133733 -0.007605 2 C -0.254227 6.708457 0.316309 0.183529 0.057262 -0.051400 3 H -0.134912 0.316309 0.612708 -0.088122 -0.036962 -0.002581 4 H 0.055222 0.183529 -0.088122 0.738302 -0.136591 0.023956 5 C -0.133733 0.057262 -0.036962 -0.136591 6.258141 0.117444 6 H -0.007605 -0.051400 -0.002581 0.023956 0.117444 0.728031 7 C -0.009832 0.019809 -0.007241 0.007317 0.002311 0.070133 8 H 0.006066 0.009497 0.000380 0.000295 -0.049205 0.014232 9 C -0.007222 -0.021385 -0.001123 -0.000875 0.038993 -0.032036 10 H 0.002008 0.000400 0.001840 0.000021 0.002136 0.000622 11 C 0.001417 0.001513 -0.002035 0.000224 0.022525 -0.003266 12 C -0.009673 0.002794 -0.000184 -0.000155 0.001148 -0.003165 13 H -0.000785 0.000682 -0.000085 -0.000072 0.000116 -0.000274 14 C -0.026291 0.013765 0.000819 -0.000530 -0.008934 0.002377 15 H -0.015748 0.003310 0.000124 -0.000051 -0.000440 0.000027 16 C 0.255081 -0.042468 -0.000380 0.001706 0.011010 -0.006937 17 H 0.023156 0.014662 0.001972 -0.001710 0.008432 -0.003280 18 C -0.226192 0.035228 0.007321 -0.005608 -0.009589 0.001641 19 H 0.009299 0.005601 0.002064 -0.001857 0.000234 0.000007 20 H -0.006782 -0.016344 -0.000652 0.001829 -0.001299 0.000395 21 C 0.050128 0.095862 0.052221 -0.074926 -0.046724 0.003385 22 H 0.065800 0.006519 -0.008509 0.004403 0.005919 -0.000927 23 O -0.210420 -0.051936 0.066876 -0.008892 -0.039716 0.022512 24 H 0.007307 -0.031533 0.000737 -0.001995 0.024926 -0.018362 25 H 0.175275 -0.299847 -0.052015 0.097183 -0.131084 0.038280 26 O 0.005369 0.088013 -0.012179 -0.008536 -0.124352 -0.049421 27 C 0.009439 0.005089 -0.001508 0.000209 -0.007705 0.004128 28 H -0.000127 0.000592 0.000060 -0.000006 0.000120 0.000962 29 H -0.000489 -0.000803 0.000504 0.000002 0.006717 -0.000179 30 H 0.000273 -0.000133 -0.000483 0.000079 -0.001593 0.001118 31 C -0.109766 -0.004476 0.037425 -0.070544 -0.498749 -0.164035 32 H -0.000929 -0.000188 0.002212 0.000567 -0.035031 -0.021137 33 H 0.002409 0.032983 0.001542 0.002188 -0.045371 0.002958 34 H 0.004778 -0.010095 -0.015328 0.003201 -0.056981 0.005968 35 O -0.000562 0.003475 0.000516 0.000322 -0.018867 0.005671 36 Cl 0.041512 0.031660 -0.056452 0.027129 0.031013 -0.000954 37 H -0.001330 -0.000768 0.000008 -0.000020 0.001143 -0.000499 38 Br -0.024316 0.001667 0.000792 0.000175 -0.002124 0.000902 39 H -0.000512 -0.000289 -0.000026 -0.000014 0.001492 -0.000225 40 O -0.000633 0.000195 0.000019 0.000006 0.000057 0.000006 41 C 0.001310 0.000112 0.000009 -0.000008 0.000054 0.000001 42 H -0.001315 0.000130 -0.000006 -0.000003 0.000000 -0.000002 43 H 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-0.062573 0.012992 -0.011983 15 H -0.002574 -0.126378 -0.001403 0.002863 -0.007115 0.006575 16 C -0.016476 0.024962 0.000783 -0.032479 0.011747 -0.016819 17 H 0.001362 0.002057 0.000238 -0.022863 0.023899 -0.004161 18 C 0.001391 0.015388 -0.000092 0.005156 -0.016243 -0.001243 19 H 0.000354 -0.003264 -0.000002 0.021001 -0.003028 -0.000451 20 H -0.000019 -0.040817 0.000005 -0.008069 -0.002703 -0.001761 21 C 0.000306 0.018177 0.000038 -0.001450 -0.001474 0.001816 22 H -0.000037 -0.002082 0.000001 -0.000196 -0.000043 -0.000016 23 O -0.000314 -0.015896 -0.011692 0.024340 0.001123 0.005975 24 H 0.081315 0.027806 0.073323 -0.000220 0.000086 -0.000077 25 H -0.000085 -0.013025 -0.000098 -0.000268 -0.000102 -0.000151 26 O 0.002089 -0.000802 -0.001597 0.000026 -0.000037 0.000035 27 C 0.000251 -0.000019 0.022045 0.000000 -0.000001 0.000000 28 H -0.000113 0.000022 -0.004259 0.000000 0.000000 0.000000 29 H -0.000013 0.000008 -0.000045 0.000000 0.000000 0.000000 30 H 0.000052 0.000007 0.002128 0.000000 0.000000 0.000000 31 C 0.000010 -0.000120 0.000139 0.000000 0.000001 0.000000 32 H 0.000001 0.000004 -0.000015 0.000000 0.000000 0.000000 33 H 0.000000 0.000100 -0.000001 0.000000 0.000000 0.000000 34 H 0.000000 -0.000021 -0.000004 0.000000 0.000000 0.000000 35 O -0.056913 0.000552 -0.005286 -0.000016 -0.000008 -0.000016 36 Cl -0.000086 -0.000198 -0.000011 0.000711 0.000703 -0.000837 37 H 0.585214 0.058381 0.032144 0.002187 -0.001172 0.000699 38 Br 0.058381 35.413993 -0.001105 -0.002114 -0.000057 0.000179 39 H 0.032144 -0.001105 0.772529 -0.000010 0.000009 -0.000002 40 O 0.002187 -0.002114 -0.000010 8.320077 -0.021710 0.040703 41 C -0.001172 -0.000057 0.000009 -0.021710 5.293811 0.331870 42 H 0.000699 0.000179 -0.000002 0.040703 0.331870 0.478657 43 H -0.000024 -0.000180 0.000001 -0.022352 0.355392 0.016978 44 H 0.000003 -0.000082 0.000000 -0.022145 0.395528 0.000499 45 H -0.000269 0.000120 0.000000 0.125063 -0.002405 -0.019115 43 44 45 1 C 0.000052 -0.000020 0.000666 2 C 0.000013 -0.000003 -0.000043 3 H 0.000007 0.000000 -0.000001 4 H 0.000001 0.000000 0.000000 5 C -0.000009 0.000000 -0.000002 6 H 0.000001 0.000000 0.000000 7 C -0.000003 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 9 C 0.000047 0.000005 0.000024 10 H 0.000011 -0.000002 0.000000 11 C 0.000084 0.000013 0.000108 12 C -0.000860 0.000221 -0.003169 13 H -0.000372 -0.000125 -0.000342 14 C 0.001421 0.000633 0.009246 15 H 0.002573 0.000926 -0.008513 16 C -0.007595 -0.000500 0.005772 17 H -0.018984 -0.000215 0.008651 18 C 0.002426 -0.000767 0.014409 19 H 0.002273 -0.001081 -0.002969 20 H -0.000016 -0.000183 0.007339 21 C -0.001972 0.000247 -0.001486 22 H -0.000131 -0.000002 0.000016 23 O 0.001836 0.000366 -0.005508 24 H 0.000017 0.000001 0.000014 25 H -0.000039 -0.000007 0.000044 26 O -0.000015 0.000001 -0.000003 27 C 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 35 O -0.000006 0.000000 -0.000001 36 Cl 0.000971 -0.000019 -0.000602 37 H -0.000024 0.000003 -0.000269 38 Br -0.000180 -0.000082 0.000120 39 H 0.000001 0.000000 0.000000 40 O -0.022352 -0.022145 0.125063 41 C 0.355392 0.395528 -0.002405 42 H 0.016978 0.000499 -0.019115 43 H 0.436385 0.013761 0.006208 44 H 0.013761 0.367254 0.009647 45 H 0.006208 0.009647 0.747523 Mulliken charges: 1 1 C -0.047552 2 C -0.853188 3 H 0.314320 4 H 0.252652 5 C 0.793871 6 H 0.321530 7 C 0.567067 8 H 0.381549 9 C 0.139441 10 H 0.325015 11 C 0.240295 12 C -0.492422 13 H 0.392117 14 C 0.033499 15 H 0.405780 16 C -0.194975 17 H 0.177659 18 C -0.521915 19 H 0.285390 20 H 0.291260 21 C 0.320550 22 H 0.356294 23 O -0.320492 24 H 0.154842 25 H 0.204553 26 O -0.441871 27 C -1.478278 28 H 0.293901 29 H 0.264189 30 H 0.290700 31 C -1.542598 32 H 0.300093 33 H 0.287342 34 H 0.285910 35 O -0.400330 36 Cl -0.434804 37 H 0.215189 38 Br -0.351000 39 H 0.173580 40 O -0.351058 41 C -0.364572 42 H 0.168743 43 H 0.212100 44 H 0.236046 45 H 0.109577 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.157001 2 C -0.286217 5 C 1.115401 7 C 0.948616 9 C 0.464456 11 C 0.395137 12 C 0.114884 14 C 0.439279 16 C -0.017315 18 C 0.054735 21 C 0.676844 23 O -0.320492 26 O -0.441871 27 C -0.629488 31 C -0.669254 35 O -0.226750 36 Cl -0.434804 38 Br -0.351000 40 O -0.241480 41 C 0.252318 APT charges: 1 1 C 0.555871 2 C -0.025488 3 H 0.023156 4 H 0.002949 5 C 0.716676 6 H -0.076207 7 C 0.678150 8 H -0.045248 9 C 0.414867 10 H 0.035365 11 C 1.105159 12 C -0.209037 13 H 0.021795 14 C 0.479156 15 H 0.053799 16 C 0.449809 17 H -0.042230 18 C -0.077166 19 H 0.039349 20 H 0.045544 21 C 0.468880 22 H -0.012195 23 O -1.107390 24 H 0.071542 25 H -0.060052 26 O -1.029181 27 C -0.033348 28 H 0.015125 29 H 0.006519 30 H 0.003902 31 C -0.018433 32 H -0.015794 33 H -0.005727 34 H -0.004899 35 O -1.019263 36 Cl -0.452991 37 H 0.076169 38 Br -0.361533 39 H 0.369681 40 O -0.784201 41 C 0.527707 42 H -0.004763 43 H -0.045216 44 H -0.044512 45 H 0.313701 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.495819 2 C 0.000618 5 C 0.640469 7 C 0.632902 9 C 0.450231 11 C 1.176701 12 C -0.111073 14 C 0.532955 16 C 0.407579 18 C 0.007727 21 C 0.456685 23 O -1.107390 26 O -1.029181 27 C -0.007801 31 C -0.044852 35 O -0.649582 36 Cl -0.452991 38 Br -0.361533 40 O -0.470500 41 C 0.433216 Electronic spatial extent (au): = 7853.8162 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9221 Y= -5.8815 Z= 2.8729 Tot= 6.8220 Quadrupole moment (field-independent basis, Debye-Ang): XX= -105.7143 YY= -122.7655 ZZ= -119.5014 XY= -16.0189 XZ= -3.1141 YZ= -20.2868 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.2794 YY= -6.7717 ZZ= -3.5077 XY= -16.0189 XZ= -3.1141 YZ= -20.2868 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -78.1923 YYY= -133.6653 ZZZ= -9.5779 XYY= 9.6150 XXY= 4.6689 XXZ= 7.3732 XZZ= -11.9024 YZZ= -30.5847 YYZ= 14.7374 XYZ= -28.0606 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4565.8984 YYYY= -2893.7093 ZZZZ= -1259.5739 XXXY= -189.1967 XXXZ= -5.5701 YYYX= 42.2638 YYYZ= -86.4841 ZZZX= 64.2662 ZZZY= 21.5446 XXYY= -1331.9588 XXZZ= -1016.2856 YYZZ= -615.6402 XXYZ= 16.3284 YYXZ= 62.8875 ZZXY= -44.7479 N-N= 2.471597860184D+03 E-N=-1.414653783933D+04 KE= 3.875134128278D+03 Exact polarizability: 285.476 -5.253 293.362 10.030 0.783 270.342 Approx polarizability: 223.147 -5.162 236.633 4.627 4.456 234.067 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -291.1310 -0.0042 0.0063 0.0065 5.0527 5.9056 Low frequencies --- 9.3018 18.6446 26.4909 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 273.8814185 219.9701882 180.9251954 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 -- -291.1299 18.4369 26.0406 Red. masses -- 8.5974 5.8418 3.9567 Frc consts -- 0.4293 0.0012 0.0016 IR Inten -- 545.3468 0.2179 2.6519 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.01 -0.02 -0.01 -0.03 0.03 0.02 0.02 2 6 0.01 -0.04 0.02 -0.03 0.00 0.01 0.01 0.05 0.10 3 1 0.00 -0.03 0.02 -0.05 0.00 0.01 -0.04 -0.01 0.13 4 1 -0.03 -0.03 0.01 -0.01 0.00 0.01 0.01 0.10 0.14 5 6 0.02 -0.01 0.01 -0.02 0.00 0.04 0.04 0.09 0.07 6 1 0.03 0.00 -0.01 0.00 0.00 0.04 0.10 0.14 -0.01 7 6 -0.03 -0.03 -0.01 -0.04 0.01 0.06 0.01 -0.03 -0.07 8 1 0.02 -0.01 -0.02 0.00 0.01 0.07 -0.05 0.03 -0.11 9 6 -0.02 -0.16 -0.06 -0.05 0.00 0.02 0.03 -0.03 -0.05 10 1 0.00 -0.04 -0.08 -0.09 0.01 0.01 0.06 -0.05 -0.04 11 6 -0.19 0.59 -0.12 -0.02 -0.01 -0.02 0.00 -0.01 -0.02 12 6 -0.01 0.13 -0.05 -0.03 -0.03 -0.06 0.01 0.01 0.02 13 1 -0.02 -0.01 -0.02 -0.07 -0.05 -0.06 0.04 0.04 0.01 14 6 -0.12 -0.01 -0.01 -0.02 -0.03 -0.08 0.00 -0.01 0.01 15 1 -0.11 -0.03 0.00 -0.03 -0.04 -0.11 0.01 0.00 0.03 16 6 -0.07 -0.03 0.02 -0.03 -0.03 -0.06 0.00 -0.01 -0.03 17 1 -0.03 0.00 0.01 -0.05 -0.05 -0.06 -0.02 0.03 -0.04 18 6 0.01 -0.01 0.00 -0.02 -0.03 -0.06 0.02 -0.03 -0.06 19 1 0.01 0.01 -0.01 -0.03 -0.04 -0.07 -0.01 -0.05 -0.11 20 1 0.01 -0.01 0.00 -0.01 -0.02 -0.07 0.08 -0.04 -0.08 21 6 0.03 -0.04 0.03 -0.03 -0.02 -0.04 0.01 -0.01 -0.01 22 1 0.07 -0.06 0.01 -0.01 -0.01 -0.03 0.04 0.00 -0.02 23 8 -0.02 -0.14 0.02 -0.03 -0.02 -0.04 0.01 -0.01 -0.01 24 1 -0.14 0.32 -0.09 0.01 -0.02 -0.01 -0.02 0.00 -0.02 25 1 0.02 -0.06 0.02 0.00 0.00 -0.03 0.09 0.04 0.01 26 8 -0.02 -0.03 0.00 -0.05 0.01 0.04 0.02 -0.02 0.02 27 6 -0.03 -0.01 0.00 -0.07 0.03 0.10 0.06 -0.10 -0.16 28 1 -0.01 -0.01 0.01 -0.06 0.03 0.12 0.05 -0.11 -0.24 29 1 -0.03 0.01 0.01 -0.06 0.04 0.13 0.04 -0.09 -0.18 30 1 -0.04 -0.01 0.00 -0.11 0.03 0.10 0.12 -0.16 -0.12 31 6 0.01 0.00 0.01 -0.01 0.01 0.07 0.03 0.18 0.18 32 1 0.01 0.01 0.01 -0.01 0.01 0.09 0.06 0.21 0.14 33 1 0.01 0.01 0.02 0.01 0.00 0.06 0.06 0.27 0.21 34 1 0.00 0.00 0.02 -0.03 0.01 0.07 -0.03 0.13 0.26 35 8 0.33 -0.07 0.13 -0.03 0.00 0.03 0.01 -0.03 -0.07 36 17 0.01 -0.02 -0.01 -0.06 -0.03 -0.02 -0.06 -0.02 0.00 37 1 0.27 0.09 -0.19 -0.02 -0.03 -0.08 0.00 0.00 0.05 38 35 -0.01 0.00 0.00 0.04 -0.02 -0.09 -0.03 -0.06 0.03 39 1 0.24 0.00 0.11 -0.05 0.00 0.02 0.03 -0.04 -0.07 40 8 0.00 0.01 0.00 0.16 0.08 0.29 0.01 0.10 -0.01 41 6 0.00 0.00 0.00 0.23 0.17 0.20 0.00 0.19 -0.08 42 1 0.00 0.00 0.00 0.24 0.21 0.22 -0.02 0.23 -0.02 43 1 -0.01 0.01 0.01 0.24 0.13 0.09 0.01 0.16 -0.15 44 1 0.00 -0.01 0.00 0.26 0.26 0.22 -0.01 0.25 -0.11 45 1 -0.01 -0.01 0.01 0.13 0.04 0.30 0.01 0.06 -0.05 4 5 6 A A A Frequencies -- 40.7479 55.0612 63.9372 Red. masses -- 4.0414 6.6009 4.8593 Frc consts -- 0.0040 0.0118 0.0117 IR Inten -- 2.0902 4.2911 4.8680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 0.05 0.06 -0.08 0.02 -0.03 0.00 2 6 -0.03 -0.01 -0.03 0.05 0.05 -0.03 0.02 -0.01 -0.01 3 1 0.01 0.00 -0.04 0.03 0.04 -0.02 0.00 0.02 -0.03 4 1 -0.04 -0.03 -0.04 0.08 0.06 -0.02 0.02 -0.04 -0.03 5 6 -0.04 -0.03 -0.05 0.04 0.04 0.00 0.04 0.01 0.03 6 1 -0.09 -0.06 -0.01 0.03 0.02 0.01 0.08 0.00 0.04 7 6 0.02 0.02 0.01 0.01 0.07 0.05 0.05 0.04 0.06 8 1 0.05 0.00 0.02 0.07 0.05 0.07 0.15 0.05 0.08 9 6 0.02 0.01 0.00 -0.02 0.08 0.00 0.04 -0.02 -0.03 10 1 0.01 0.01 -0.01 -0.07 0.11 -0.02 -0.01 -0.08 -0.03 11 6 0.03 -0.01 -0.01 0.02 0.02 -0.03 0.06 -0.03 -0.07 12 6 0.03 -0.04 -0.02 0.01 0.03 -0.03 0.07 -0.07 -0.08 13 1 0.02 -0.06 -0.01 0.01 0.06 -0.03 0.08 -0.15 -0.06 14 6 0.02 -0.04 0.00 0.00 0.03 -0.03 0.04 -0.03 0.01 15 1 0.02 -0.06 -0.01 0.02 0.07 0.03 0.06 -0.03 0.07 16 6 0.00 -0.04 0.02 0.04 0.02 -0.11 0.05 -0.03 0.03 17 1 0.01 -0.06 0.03 0.07 0.07 -0.11 0.07 -0.05 0.04 18 6 -0.02 -0.02 0.05 0.06 0.02 -0.12 0.02 -0.02 0.06 19 1 -0.02 -0.05 0.07 0.01 -0.03 -0.16 0.05 0.00 0.10 20 1 -0.02 0.00 0.04 0.14 0.04 -0.16 -0.03 -0.02 0.08 21 6 -0.03 0.00 0.08 0.05 0.06 0.00 0.02 -0.03 -0.01 22 1 -0.05 0.04 0.11 0.06 0.17 0.07 -0.01 -0.08 -0.03 23 8 0.00 -0.02 0.01 0.04 -0.02 -0.15 0.04 -0.02 0.01 24 1 0.03 0.00 -0.01 0.04 -0.03 -0.02 0.07 0.02 -0.07 25 1 -0.07 0.01 0.01 0.05 0.13 -0.11 0.03 -0.04 0.00 26 8 0.00 0.02 -0.03 0.02 0.07 0.01 0.01 0.03 0.04 27 6 0.00 0.07 0.04 -0.04 0.09 0.13 -0.02 0.09 0.17 28 1 0.02 0.08 0.07 -0.05 0.10 0.16 0.01 0.10 0.20 29 1 0.01 0.07 0.05 -0.02 0.09 0.17 0.01 0.13 0.25 30 1 -0.03 0.09 0.02 -0.11 0.12 0.11 -0.13 0.10 0.15 31 6 -0.05 -0.08 -0.14 0.05 0.01 -0.01 0.03 0.04 0.07 32 1 -0.06 -0.09 -0.15 0.04 0.00 0.02 0.05 0.06 0.11 33 1 -0.09 -0.12 -0.15 0.06 -0.02 -0.02 0.06 0.03 0.07 34 1 0.00 -0.05 -0.19 0.05 0.02 -0.03 -0.01 0.05 0.07 35 8 0.04 0.01 0.00 0.00 0.07 0.06 0.06 -0.01 -0.11 36 17 -0.01 -0.08 0.15 0.03 -0.11 0.16 0.05 0.04 -0.08 37 1 0.05 -0.04 -0.04 0.00 0.03 -0.01 0.07 -0.06 -0.15 38 35 0.03 0.00 -0.01 -0.12 -0.07 0.01 -0.12 0.02 0.00 39 1 0.05 0.00 0.00 -0.02 0.09 0.06 0.07 -0.06 -0.14 40 8 -0.01 0.07 -0.02 0.03 0.08 -0.13 0.07 -0.18 0.08 41 6 -0.09 0.28 -0.15 0.19 -0.12 -0.03 -0.07 0.08 -0.07 42 1 -0.14 0.39 0.00 0.23 -0.25 -0.20 -0.07 0.27 0.09 43 1 -0.07 0.22 -0.30 0.21 -0.09 0.08 -0.13 0.05 -0.25 44 1 -0.14 0.39 -0.26 0.27 -0.17 0.09 -0.13 0.15 -0.18 45 1 0.01 -0.05 -0.13 0.00 0.20 0.01 0.07 -0.35 -0.05 7 8 9 A A A Frequencies -- 72.2055 90.0168 92.4229 Red. masses -- 4.0716 4.2257 4.1730 Frc consts -- 0.0125 0.0202 0.0210 IR Inten -- 10.0347 1.6132 1.1728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.04 -0.04 -0.08 -0.05 0.02 -0.03 -0.05 2 6 -0.04 -0.03 0.00 -0.05 -0.04 -0.12 0.02 -0.02 -0.08 3 1 -0.04 0.00 -0.01 -0.07 0.04 -0.17 0.01 0.03 -0.10 4 1 -0.06 -0.05 -0.02 -0.08 -0.10 -0.18 0.00 -0.05 -0.11 5 6 -0.03 -0.01 0.01 0.01 0.04 -0.04 0.05 0.03 -0.03 6 1 -0.01 -0.02 0.02 0.14 0.04 -0.09 0.12 0.02 -0.05 7 6 0.03 0.02 0.03 -0.07 0.01 -0.03 0.01 0.03 -0.01 8 1 0.09 0.03 0.03 -0.13 -0.01 -0.04 0.02 0.02 0.00 9 6 0.04 -0.05 -0.02 -0.05 0.03 0.04 0.00 0.03 -0.01 10 1 0.03 -0.12 -0.01 -0.06 0.13 0.02 -0.01 0.04 -0.02 11 6 0.04 -0.04 -0.03 -0.03 -0.06 0.04 0.02 -0.01 -0.02 12 6 0.05 -0.08 -0.03 -0.03 -0.07 0.01 0.01 -0.01 -0.02 13 1 0.06 -0.15 -0.02 -0.06 -0.11 0.02 0.01 -0.01 -0.02 14 6 0.03 -0.06 0.02 -0.01 -0.04 0.02 0.01 -0.01 -0.02 15 1 0.04 -0.10 0.03 -0.02 -0.03 0.00 0.01 0.00 -0.02 16 6 0.00 -0.06 0.07 0.02 -0.05 0.05 0.02 -0.01 -0.02 17 1 0.01 -0.10 0.08 0.09 -0.07 0.07 0.01 -0.01 -0.02 18 6 -0.03 -0.05 0.11 -0.03 -0.02 0.12 0.02 0.00 -0.02 19 1 0.01 -0.02 0.15 0.03 0.02 0.20 0.03 0.00 -0.01 20 1 -0.10 -0.05 0.13 -0.14 -0.01 0.14 0.02 0.01 -0.02 21 6 -0.04 -0.06 0.02 -0.02 -0.06 0.02 0.03 -0.02 -0.02 22 1 -0.07 -0.12 -0.01 -0.08 -0.06 0.02 0.03 0.01 0.00 23 8 0.00 -0.02 0.07 0.00 -0.06 -0.03 0.02 -0.02 -0.03 24 1 0.04 0.03 -0.04 0.00 -0.13 0.05 0.03 -0.02 -0.02 25 1 -0.04 -0.08 0.05 -0.09 -0.09 -0.05 0.00 -0.04 -0.04 26 8 -0.02 0.01 0.02 -0.09 0.01 -0.05 0.00 0.02 -0.03 27 6 0.00 0.07 0.08 -0.02 0.03 -0.11 0.00 0.05 0.01 28 1 0.04 0.08 0.10 0.00 0.03 -0.10 0.00 0.05 0.03 29 1 0.00 0.11 0.12 -0.05 0.03 -0.17 0.00 0.04 0.02 30 1 -0.07 0.07 0.07 0.05 0.04 -0.10 -0.02 0.06 0.00 31 6 -0.04 0.02 0.02 -0.01 0.17 0.13 0.04 0.09 0.05 32 1 -0.02 0.03 0.03 0.05 0.24 0.19 0.07 0.13 0.09 33 1 -0.04 0.01 0.01 0.07 0.21 0.14 0.08 0.10 0.05 34 1 -0.06 0.03 0.01 -0.16 0.16 0.19 -0.04 0.09 0.08 35 8 0.07 -0.03 -0.11 -0.01 0.01 0.18 0.01 0.02 0.00 36 17 -0.02 0.02 -0.06 0.11 -0.05 0.00 0.09 -0.06 0.02 37 1 0.06 -0.08 -0.09 -0.04 -0.07 -0.03 0.01 -0.01 -0.03 38 35 -0.01 0.01 0.00 0.00 0.05 -0.01 0.00 -0.03 -0.02 39 1 0.09 -0.09 -0.14 -0.03 0.08 0.21 0.01 0.03 0.01 40 8 -0.04 0.28 -0.15 0.03 -0.03 -0.04 -0.16 0.11 0.09 41 6 0.10 -0.03 0.04 0.10 0.01 -0.09 -0.30 0.00 0.22 42 1 0.01 -0.29 -0.08 0.10 0.01 -0.09 -0.39 -0.08 0.28 43 1 0.25 -0.02 0.25 0.13 -0.02 -0.15 -0.22 0.01 0.37 44 1 0.13 -0.03 0.08 0.13 0.08 -0.08 -0.39 -0.04 0.12 45 1 0.00 0.49 -0.03 0.03 -0.03 -0.04 -0.06 0.19 0.03 10 11 12 A A A Frequencies -- 106.8509 111.0841 133.2203 Red. masses -- 4.5864 4.2200 5.6108 Frc consts -- 0.0309 0.0307 0.0587 IR Inten -- 2.7352 8.6458 6.8545 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.06 0.02 -0.01 0.02 -0.04 -0.04 0.05 2 6 0.00 -0.01 0.12 0.01 0.00 0.05 -0.04 -0.04 0.03 3 1 -0.01 -0.09 0.17 0.01 -0.04 0.07 -0.04 -0.05 0.03 4 1 -0.02 0.08 0.18 0.01 0.03 0.07 -0.09 -0.02 0.04 5 6 0.03 0.02 0.02 0.03 0.01 0.01 0.02 0.04 -0.02 6 1 -0.01 0.01 0.05 0.01 0.00 0.02 0.06 0.02 -0.01 7 6 0.03 0.00 0.01 0.03 0.00 0.01 -0.02 0.02 0.00 8 1 -0.03 -0.02 0.00 0.03 0.00 0.01 0.03 0.00 0.01 9 6 -0.01 0.11 0.04 0.01 0.04 0.00 -0.07 0.06 -0.07 10 1 -0.05 0.24 0.00 -0.01 0.07 -0.01 -0.06 0.00 -0.05 11 6 0.03 -0.02 0.01 0.02 0.00 -0.01 -0.08 0.07 -0.04 12 6 0.02 -0.07 -0.05 0.02 -0.03 -0.02 -0.06 0.04 0.01 13 1 -0.03 -0.13 -0.04 0.01 -0.05 -0.02 -0.04 0.07 0.00 14 6 0.01 -0.05 -0.03 0.01 -0.02 -0.01 -0.07 0.00 -0.01 15 1 0.02 -0.06 -0.01 0.01 -0.02 0.00 -0.08 -0.01 -0.05 16 6 0.01 -0.05 0.02 0.02 -0.02 0.00 -0.08 0.00 0.03 17 1 0.00 -0.08 0.02 0.02 -0.03 0.01 -0.10 -0.04 0.03 18 6 0.01 -0.04 0.03 0.02 -0.02 0.01 -0.04 0.06 0.06 19 1 0.02 -0.04 0.05 0.01 -0.03 0.00 0.00 0.10 0.09 20 1 -0.01 -0.04 0.04 0.02 -0.03 0.01 -0.10 0.10 0.06 21 6 0.00 -0.04 0.02 0.01 -0.02 0.00 0.01 0.01 0.04 22 1 0.01 -0.08 0.00 0.01 -0.04 -0.01 0.02 0.00 0.03 23 8 0.01 -0.04 0.04 0.02 -0.02 0.01 -0.07 0.01 0.09 24 1 0.08 -0.09 0.02 0.04 -0.02 -0.01 -0.12 0.11 -0.05 25 1 0.06 -0.01 0.05 0.04 0.00 0.02 -0.05 -0.08 0.07 26 8 0.20 0.03 0.01 0.10 0.02 0.01 0.14 0.04 -0.02 27 6 0.03 -0.14 -0.02 0.02 -0.05 0.02 -0.13 -0.09 0.12 28 1 -0.09 -0.16 -0.04 -0.03 -0.05 0.02 -0.29 -0.11 0.18 29 1 0.06 -0.24 -0.05 0.04 -0.09 0.03 -0.03 -0.23 0.20 30 1 0.11 -0.13 -0.01 0.03 -0.04 0.02 -0.18 -0.04 0.08 31 6 -0.03 0.06 -0.14 0.00 0.03 -0.06 -0.08 0.19 -0.09 32 1 0.00 0.09 -0.22 0.02 0.05 -0.08 0.02 0.30 -0.10 33 1 -0.17 0.03 -0.15 -0.05 0.02 -0.06 -0.17 0.16 -0.09 34 1 0.01 0.09 -0.19 0.01 0.04 -0.08 -0.16 0.23 -0.11 35 8 0.01 0.08 0.21 0.02 0.03 0.04 -0.11 0.06 -0.16 36 17 -0.05 0.02 -0.03 -0.01 0.00 -0.02 0.15 0.04 0.01 37 1 0.05 -0.07 -0.12 0.03 -0.02 -0.05 -0.04 0.03 0.04 38 35 -0.06 0.01 -0.05 -0.01 0.01 -0.02 0.04 -0.09 0.01 39 1 -0.04 0.17 0.24 0.01 0.05 0.05 -0.08 0.02 -0.17 40 8 0.13 0.05 -0.05 -0.38 -0.04 0.13 0.05 -0.02 -0.02 41 6 -0.08 -0.01 0.05 0.13 0.02 -0.08 0.05 0.00 -0.04 42 1 -0.16 -0.03 0.15 0.17 -0.08 -0.22 0.09 0.04 -0.06 43 1 -0.04 0.02 0.18 0.25 -0.11 -0.31 0.00 0.02 -0.07 44 1 -0.19 -0.07 -0.08 0.36 0.30 0.15 0.07 -0.03 -0.01 45 1 0.16 0.04 -0.11 -0.37 0.09 0.22 0.01 -0.06 0.00 13 14 15 A A A Frequencies -- 138.0144 147.1370 163.0380 Red. masses -- 6.2372 1.0829 5.0187 Frc consts -- 0.0700 0.0138 0.0786 IR Inten -- 1.2728 22.5908 8.1508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 0.03 0.00 0.00 0.00 0.00 -0.07 0.12 2 6 -0.01 0.08 0.06 0.00 0.00 0.01 0.02 -0.05 -0.07 3 1 0.01 0.04 0.08 0.00 0.00 0.01 0.08 0.11 -0.17 4 1 0.02 0.11 0.09 0.00 0.01 0.01 -0.05 -0.19 -0.20 5 6 -0.07 0.01 0.03 -0.01 0.00 0.00 0.02 -0.03 0.00 6 1 -0.14 0.04 0.03 -0.01 0.00 0.00 0.05 -0.05 0.02 7 6 -0.04 0.01 -0.01 0.00 0.00 0.00 0.02 0.03 0.04 8 1 -0.07 0.04 -0.03 0.00 0.00 0.00 -0.07 0.01 0.03 9 6 0.00 -0.02 0.02 0.00 0.00 0.00 0.04 0.05 0.11 10 1 -0.02 0.03 0.01 0.00 0.01 0.00 0.09 -0.03 0.14 11 6 0.01 -0.03 0.00 0.01 -0.01 0.00 0.04 0.09 0.10 12 6 0.00 -0.04 -0.05 0.01 -0.01 -0.01 0.00 0.03 -0.01 13 1 -0.03 -0.07 -0.05 0.00 -0.02 -0.01 -0.08 0.01 -0.01 14 6 0.02 -0.03 -0.07 0.01 -0.01 -0.01 0.00 0.00 -0.05 15 1 0.02 -0.01 -0.06 0.01 -0.01 0.00 0.01 -0.04 -0.06 16 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.08 0.02 0.03 17 1 0.08 -0.13 0.03 0.01 -0.01 0.00 -0.26 -0.03 0.00 18 6 -0.01 0.09 0.15 0.00 0.00 0.02 0.00 0.01 -0.06 19 1 0.05 0.07 0.26 0.00 -0.01 0.03 -0.03 0.03 -0.14 20 1 -0.11 0.19 0.13 -0.01 0.01 0.02 0.05 -0.01 -0.07 21 6 -0.01 0.10 0.11 0.00 0.00 0.01 0.04 -0.03 -0.01 22 1 -0.07 0.07 0.10 -0.01 0.00 0.01 0.12 -0.03 -0.02 23 8 0.02 0.00 -0.05 0.00 -0.01 -0.01 -0.05 0.14 0.30 24 1 0.05 -0.06 0.00 0.01 -0.02 0.00 0.06 0.21 0.09 25 1 -0.03 0.18 -0.01 0.00 0.01 0.00 -0.04 -0.23 0.21 26 8 -0.12 0.00 0.02 -0.01 0.00 0.00 -0.03 0.02 0.02 27 6 0.04 0.06 -0.10 0.01 0.01 -0.01 0.14 0.08 -0.12 28 1 0.13 0.06 -0.17 0.02 0.01 -0.01 0.20 0.08 -0.13 29 1 -0.03 0.15 -0.14 0.00 0.02 -0.01 0.06 0.10 -0.25 30 1 0.07 0.00 -0.06 0.01 0.00 0.00 0.27 0.09 -0.10 31 6 -0.01 -0.11 0.03 0.00 -0.01 0.00 0.04 -0.05 0.03 32 1 -0.08 -0.19 0.00 -0.01 -0.01 0.00 0.03 -0.06 0.09 33 1 0.01 -0.08 0.03 0.00 0.00 0.00 0.09 -0.08 0.01 34 1 0.09 -0.14 0.04 0.00 -0.01 0.00 0.03 -0.03 0.01 35 8 0.06 -0.02 0.10 0.01 0.00 0.02 -0.04 0.06 -0.03 36 17 0.09 0.21 0.01 0.01 0.02 0.00 0.03 -0.05 0.01 37 1 0.02 -0.04 -0.09 0.01 -0.01 -0.02 0.06 0.03 -0.04 38 35 -0.01 -0.13 -0.05 0.00 -0.01 -0.01 -0.05 -0.03 -0.07 39 1 0.02 0.01 0.10 0.01 0.00 0.02 -0.06 0.00 -0.07 40 8 -0.04 0.00 0.01 0.00 0.03 -0.01 0.00 -0.01 0.00 41 6 0.00 0.00 0.00 -0.02 0.02 0.00 0.04 0.00 -0.02 42 1 -0.20 -0.13 0.14 0.37 0.25 -0.29 0.06 0.00 -0.04 43 1 0.26 -0.12 -0.01 -0.50 0.23 0.00 0.02 0.00 -0.04 44 1 -0.05 0.25 -0.14 0.09 -0.42 0.29 0.06 -0.01 0.02 45 1 0.10 0.09 -0.09 -0.27 -0.14 0.20 -0.01 -0.01 0.02 16 17 18 A A A Frequencies -- 187.9316 210.7887 222.2845 Red. masses -- 4.4118 3.1546 2.6211 Frc consts -- 0.0918 0.0826 0.0763 IR Inten -- 1.1810 5.2425 0.7809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.08 0.04 -0.01 0.01 0.06 -0.01 0.08 2 6 -0.08 0.01 0.12 0.04 0.05 -0.08 0.01 0.08 0.16 3 1 -0.20 -0.09 0.19 0.03 0.19 -0.17 0.00 -0.08 0.25 4 1 0.00 0.11 0.21 0.01 -0.07 -0.19 -0.06 0.22 0.26 5 6 -0.10 0.01 0.15 0.03 0.05 0.03 -0.02 0.07 -0.02 6 1 -0.16 -0.03 0.22 0.00 0.01 0.09 -0.11 0.12 -0.05 7 6 0.02 0.06 0.07 -0.10 0.10 0.00 -0.06 0.03 -0.05 8 1 -0.04 0.14 0.02 -0.15 0.16 -0.03 -0.04 0.02 -0.05 9 6 0.04 0.03 0.05 -0.10 0.09 -0.03 -0.04 -0.01 -0.04 10 1 0.05 -0.06 0.08 -0.13 0.07 -0.04 -0.04 0.02 -0.04 11 6 0.03 0.04 0.04 -0.05 0.03 -0.06 -0.05 -0.06 0.00 12 6 0.02 0.03 0.02 -0.02 -0.08 -0.05 -0.05 -0.05 0.02 13 1 0.00 0.05 0.02 -0.01 -0.19 -0.03 -0.04 -0.05 0.02 14 6 -0.02 -0.01 0.01 0.00 -0.01 0.02 -0.02 -0.01 0.01 15 1 -0.01 -0.04 0.02 -0.01 0.03 0.01 -0.03 0.01 -0.01 16 6 -0.04 -0.01 -0.04 0.06 -0.02 0.05 0.00 -0.02 0.01 17 1 0.01 0.02 -0.04 0.07 -0.04 0.05 -0.05 0.01 -0.01 18 6 -0.06 -0.01 -0.03 0.03 -0.04 0.05 0.05 -0.04 -0.06 19 1 -0.03 0.02 0.00 0.04 -0.04 0.07 0.01 -0.05 -0.14 20 1 -0.09 0.00 -0.02 0.01 -0.06 0.07 0.14 -0.07 -0.08 21 6 -0.04 -0.03 -0.06 0.01 -0.04 0.01 0.06 -0.04 -0.01 22 1 -0.07 -0.01 -0.05 -0.01 -0.06 0.00 0.11 -0.06 -0.03 23 8 -0.06 -0.06 -0.13 0.06 -0.01 0.03 0.02 -0.03 0.07 24 1 0.04 0.09 0.04 -0.04 0.06 -0.05 -0.07 -0.08 -0.01 25 1 0.05 0.04 -0.11 0.03 -0.03 0.02 0.16 -0.02 0.09 26 8 0.00 0.07 0.17 -0.03 0.12 0.07 -0.06 0.02 -0.05 27 6 0.12 -0.03 -0.08 -0.10 -0.10 -0.07 -0.07 0.13 -0.03 28 1 0.23 -0.05 -0.35 -0.09 -0.14 -0.37 0.01 0.15 0.05 29 1 0.03 0.15 -0.09 -0.11 0.02 0.03 -0.09 0.18 -0.03 30 1 0.19 -0.26 0.04 -0.08 -0.37 0.06 -0.12 0.18 -0.06 31 6 -0.12 -0.06 -0.03 0.10 -0.12 0.01 0.01 -0.02 -0.06 32 1 -0.12 -0.07 0.01 0.01 -0.22 0.11 -0.09 -0.15 -0.40 33 1 -0.20 -0.21 -0.08 0.19 -0.23 -0.04 -0.12 0.25 0.05 34 1 -0.06 0.03 -0.17 0.19 -0.08 -0.08 0.25 -0.23 0.12 35 8 0.00 0.04 -0.07 0.00 0.10 -0.06 0.00 -0.01 0.01 36 17 0.14 -0.08 -0.04 -0.03 -0.02 -0.01 0.06 -0.04 -0.03 37 1 0.04 0.02 0.05 0.00 -0.07 -0.17 -0.07 -0.04 0.01 38 35 0.00 0.02 0.00 0.02 -0.01 0.02 0.00 0.01 0.01 39 1 0.03 -0.03 -0.10 0.02 0.05 -0.08 0.03 0.00 0.03 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.02 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 43 1 0.01 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 44 1 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 45 1 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 236.4499 248.6946 263.2032 Red. masses -- 1.2160 1.6906 2.6741 Frc consts -- 0.0401 0.0616 0.1091 IR Inten -- 1.5337 5.2165 6.7774 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.02 -0.02 -0.02 -0.05 0.04 -0.02 2 6 0.01 0.01 0.01 -0.01 -0.03 0.00 -0.05 0.03 -0.05 3 1 -0.01 -0.01 0.02 -0.02 -0.04 0.01 -0.07 0.11 -0.09 4 1 0.01 0.03 0.02 -0.01 -0.01 0.01 -0.02 -0.03 -0.10 5 6 0.00 0.01 0.01 0.01 -0.02 -0.02 -0.06 0.01 0.02 6 1 -0.01 0.01 0.01 0.02 -0.01 -0.03 -0.07 0.01 0.04 7 6 -0.02 0.01 0.02 0.05 -0.01 0.00 0.00 0.01 -0.01 8 1 -0.07 -0.01 0.02 0.06 -0.03 0.01 0.01 0.05 -0.03 9 6 -0.01 0.01 0.04 0.01 0.06 -0.02 0.02 -0.01 -0.03 10 1 0.01 -0.04 0.06 0.01 0.09 -0.03 -0.02 0.04 -0.05 11 6 -0.01 0.04 0.03 0.03 0.07 -0.04 0.05 -0.08 -0.04 12 6 -0.01 -0.02 0.00 0.03 0.03 -0.03 0.06 0.00 -0.02 13 1 -0.03 -0.06 0.01 0.04 0.03 -0.03 0.09 0.02 -0.03 14 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.05 0.02 -0.01 15 1 -0.01 0.00 0.00 0.00 -0.04 0.01 0.06 -0.01 0.01 16 6 0.02 -0.02 0.00 -0.02 -0.01 0.01 -0.02 0.05 -0.01 17 1 0.05 -0.02 0.01 0.02 -0.03 0.02 -0.08 0.04 -0.02 18 6 0.00 -0.01 0.03 -0.04 0.00 0.06 -0.05 0.02 -0.04 19 1 0.01 -0.01 0.05 0.00 0.03 0.11 -0.05 0.02 -0.05 20 1 -0.02 -0.01 0.03 -0.11 0.02 0.07 -0.03 0.00 -0.04 21 6 0.00 -0.01 0.01 -0.03 -0.01 0.01 -0.05 0.03 -0.05 22 1 -0.02 -0.01 0.01 -0.06 -0.02 0.01 -0.06 0.05 -0.04 23 8 0.01 -0.03 -0.04 -0.02 -0.03 -0.04 -0.03 0.13 0.06 24 1 0.00 0.09 0.03 0.03 0.07 -0.04 0.05 -0.10 -0.04 25 1 0.02 0.03 -0.03 -0.03 0.00 -0.03 -0.05 -0.03 0.01 26 8 0.00 0.01 0.01 0.03 -0.02 -0.02 -0.02 0.02 0.03 27 6 0.01 0.01 -0.03 0.04 0.01 0.02 -0.06 -0.13 0.03 28 1 -0.31 0.02 0.42 0.13 0.01 -0.06 -0.33 -0.16 0.15 29 1 0.10 -0.47 -0.30 0.02 0.12 0.07 0.06 -0.41 0.02 30 1 0.26 0.48 -0.22 -0.01 -0.07 0.05 0.01 0.00 -0.03 31 6 0.02 -0.03 0.01 0.05 -0.05 0.06 -0.04 -0.03 0.04 32 1 0.00 -0.06 0.00 -0.05 -0.20 -0.36 -0.12 -0.15 -0.29 33 1 0.03 -0.01 0.02 -0.02 0.42 0.24 -0.12 0.29 0.16 34 1 0.05 -0.05 0.03 0.27 -0.39 0.41 0.14 -0.27 0.27 35 8 -0.02 0.02 -0.05 -0.10 0.05 0.00 0.16 -0.01 0.05 36 17 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.04 -0.04 -0.01 37 1 0.02 -0.02 -0.05 0.07 0.03 -0.02 0.00 0.01 -0.01 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 39 1 -0.01 -0.03 -0.07 -0.14 0.09 0.00 0.15 0.00 0.06 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 45 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 275.1216 299.8151 311.3362 Red. masses -- 2.5340 2.3748 4.3878 Frc consts -- 0.1130 0.1258 0.2506 IR Inten -- 10.4761 3.6768 10.8983 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 -0.01 -0.03 0.02 0.04 0.07 -0.05 2 6 0.02 0.00 -0.07 0.00 0.01 0.03 0.01 0.11 0.05 3 1 0.02 0.07 -0.12 -0.01 -0.01 0.04 -0.03 0.00 0.12 4 1 0.00 -0.06 -0.12 -0.03 0.03 0.04 0.07 0.19 0.13 5 6 0.03 0.01 -0.02 0.04 0.04 0.01 -0.04 0.04 0.00 6 1 0.05 -0.02 0.01 0.02 0.04 0.01 -0.09 0.08 -0.03 7 6 -0.04 0.03 0.06 0.04 0.04 -0.07 -0.01 -0.05 -0.01 8 1 -0.09 0.00 0.06 0.09 0.08 -0.08 0.00 -0.05 -0.01 9 6 0.00 -0.05 0.11 0.03 0.03 -0.10 0.02 -0.05 0.02 10 1 0.08 -0.20 0.16 0.05 0.09 -0.11 0.06 -0.05 0.03 11 6 -0.05 -0.02 0.17 -0.02 -0.08 0.00 0.00 0.10 0.03 12 6 -0.08 0.00 0.13 -0.02 0.11 0.15 0.02 0.11 0.04 13 1 -0.15 0.05 0.11 0.05 0.42 0.09 0.00 0.17 0.03 14 6 -0.01 0.00 0.00 -0.03 -0.02 0.01 0.08 0.09 -0.01 15 1 -0.04 0.05 -0.04 -0.04 -0.04 -0.02 0.06 0.17 -0.03 16 6 0.03 -0.01 -0.01 -0.05 -0.02 0.01 0.16 0.05 0.08 17 1 0.06 -0.01 0.00 -0.03 -0.03 0.02 0.23 -0.05 0.12 18 6 0.02 0.00 0.02 -0.06 0.01 0.06 0.02 0.01 0.20 19 1 0.03 -0.01 0.05 0.00 0.06 0.12 0.16 0.10 0.39 20 1 0.00 0.01 0.02 -0.15 0.04 0.08 -0.26 -0.04 0.31 21 6 0.01 0.01 0.01 -0.02 -0.03 0.01 -0.03 -0.04 -0.06 22 1 0.00 0.01 0.02 -0.03 -0.04 0.01 -0.13 -0.08 -0.07 23 8 0.03 -0.03 -0.04 -0.04 -0.04 0.00 0.14 0.12 0.03 24 1 -0.08 0.04 0.17 -0.12 -0.20 0.00 -0.02 0.11 0.03 25 1 -0.02 0.01 -0.04 0.01 -0.02 0.02 0.11 0.02 -0.02 26 8 0.05 0.04 0.01 0.04 0.04 0.00 -0.06 -0.05 -0.02 27 6 -0.01 -0.03 0.01 -0.02 0.02 0.01 -0.04 -0.03 0.03 28 1 0.05 -0.04 -0.16 -0.08 0.02 0.08 -0.04 -0.03 0.02 29 1 -0.05 0.09 0.06 0.03 -0.05 0.05 -0.01 -0.01 0.10 30 1 -0.02 -0.19 0.09 -0.07 0.08 -0.03 -0.11 -0.06 0.03 31 6 0.01 0.05 -0.05 0.11 -0.07 0.04 -0.05 0.03 -0.03 32 1 -0.02 -0.01 -0.44 0.04 -0.14 0.26 -0.03 0.06 0.01 33 1 -0.17 0.38 0.08 0.27 -0.23 -0.02 -0.08 -0.05 -0.06 34 1 0.17 -0.17 0.17 0.10 0.01 -0.05 -0.07 0.09 -0.11 35 8 0.09 -0.03 -0.08 0.05 0.02 0.00 -0.08 -0.05 0.02 36 17 -0.02 0.02 0.01 0.00 -0.01 -0.01 -0.02 -0.13 -0.05 37 1 -0.08 -0.01 0.18 -0.07 0.07 0.48 0.03 0.10 0.09 38 35 -0.01 0.00 -0.03 -0.01 0.00 -0.04 -0.01 -0.03 -0.04 39 1 0.21 -0.16 -0.10 0.15 0.06 0.08 -0.13 -0.01 0.02 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.02 43 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 44 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 45 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.07 0.05 -0.06 25 26 27 A A A Frequencies -- 333.4007 343.9009 351.4990 Red. masses -- 1.0699 2.8411 3.0941 Frc consts -- 0.0701 0.1980 0.2252 IR Inten -- 172.6363 11.5767 24.3021 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 -0.04 0.04 0.02 -0.04 -0.01 2 6 0.00 -0.01 0.00 -0.02 -0.01 -0.07 0.02 -0.03 -0.06 3 1 0.00 -0.01 0.00 0.00 0.16 -0.18 -0.02 0.16 -0.18 4 1 0.00 -0.01 0.00 -0.04 -0.17 -0.20 0.04 -0.20 -0.19 5 6 0.00 0.00 0.00 -0.07 -0.02 0.04 0.03 0.00 0.11 6 1 0.01 -0.01 0.01 -0.07 -0.05 0.07 0.05 -0.06 0.18 7 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.01 0.02 0.03 8 1 0.00 0.00 0.00 0.05 0.09 -0.03 0.05 0.11 0.00 9 6 0.00 0.00 0.00 0.02 0.02 -0.06 -0.05 -0.08 -0.10 10 1 -0.01 0.00 0.00 -0.01 0.07 -0.08 -0.15 -0.02 -0.13 11 6 0.00 -0.01 0.00 0.03 0.03 -0.06 -0.06 -0.08 -0.12 12 6 -0.01 -0.01 -0.01 0.07 0.11 0.08 -0.07 0.03 -0.06 13 1 0.00 -0.02 -0.01 0.15 0.37 0.03 0.00 0.06 -0.06 14 6 -0.01 0.00 0.00 0.04 -0.03 0.02 -0.06 0.08 -0.03 15 1 -0.01 0.00 0.00 0.05 -0.03 0.02 -0.07 0.10 -0.03 16 6 -0.01 0.00 0.00 0.06 -0.05 0.00 0.00 0.05 0.02 17 1 -0.01 0.00 0.00 0.04 -0.01 -0.01 0.03 0.02 0.03 18 6 0.00 0.01 0.00 0.10 -0.10 -0.04 0.01 0.09 0.05 19 1 0.02 0.05 0.01 -0.01 -0.19 -0.16 0.09 0.17 0.14 20 1 -0.03 0.02 0.01 0.29 -0.11 -0.09 -0.14 0.09 0.10 21 6 0.01 0.00 0.00 0.05 -0.03 0.06 0.05 0.00 -0.02 22 1 0.01 0.00 0.00 0.08 -0.04 0.05 0.07 0.00 -0.03 23 8 -0.01 0.00 0.00 0.08 -0.08 0.02 0.02 -0.01 0.02 24 1 0.00 -0.01 0.00 -0.02 -0.05 -0.06 -0.07 -0.21 -0.11 25 1 0.00 -0.01 0.00 -0.02 -0.03 0.04 0.00 -0.07 0.01 26 8 0.01 0.00 0.00 -0.10 0.01 0.06 0.08 0.06 0.14 27 6 0.00 0.01 0.00 -0.01 -0.04 0.00 0.08 0.10 -0.05 28 1 0.01 0.01 0.00 -0.13 -0.05 0.03 0.16 0.13 0.07 29 1 0.00 0.01 -0.01 0.05 -0.15 0.00 0.00 0.08 -0.22 30 1 0.01 0.01 -0.01 0.03 0.00 -0.01 0.19 0.23 -0.10 31 6 0.00 0.00 0.00 -0.13 0.01 0.00 -0.03 0.03 -0.05 32 1 0.00 0.00 -0.01 -0.09 0.04 -0.15 0.00 0.04 -0.27 33 1 0.00 0.00 0.00 -0.24 0.10 0.04 -0.23 0.10 -0.01 34 1 0.01 0.00 0.00 -0.10 -0.04 0.05 0.09 -0.01 -0.04 35 8 0.01 0.00 0.00 -0.08 0.01 0.01 -0.03 -0.10 0.05 36 17 0.00 0.00 0.00 0.00 0.05 0.01 -0.04 -0.02 0.00 37 1 -0.01 0.00 -0.02 0.07 0.07 0.36 -0.16 0.04 -0.02 38 35 0.00 0.00 0.00 -0.01 0.01 -0.02 0.01 -0.01 0.01 39 1 0.01 0.00 0.00 -0.11 0.08 0.04 -0.04 -0.01 0.09 40 8 -0.04 -0.03 0.03 -0.01 0.00 0.00 0.01 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.18 0.11 -0.13 0.02 0.01 -0.02 -0.03 -0.01 0.02 43 1 -0.19 0.07 -0.04 -0.03 0.01 0.00 0.03 -0.01 0.00 44 1 0.07 -0.14 0.13 0.00 -0.02 0.02 -0.01 0.02 -0.02 45 1 0.65 0.41 -0.51 0.08 0.06 -0.07 -0.10 -0.07 0.08 28 29 30 A A A Frequencies -- 401.8157 417.6443 455.9488 Red. masses -- 3.5550 3.4736 2.6701 Frc consts -- 0.3382 0.3570 0.3270 IR Inten -- 16.9523 27.6203 24.3718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 0.00 -0.04 0.05 -0.05 0.03 -0.04 0.03 2 6 -0.01 0.16 -0.07 -0.04 -0.03 -0.01 -0.03 0.04 -0.02 3 1 -0.02 0.38 -0.21 -0.06 -0.05 0.01 -0.02 0.16 -0.09 4 1 -0.03 -0.03 -0.24 0.07 -0.02 0.02 -0.07 -0.07 -0.11 5 6 0.03 0.15 0.04 -0.09 -0.08 0.02 -0.07 0.04 0.01 6 1 0.00 0.17 0.03 -0.11 -0.10 0.06 -0.11 0.05 0.00 7 6 0.06 -0.02 -0.03 0.02 -0.03 -0.06 0.15 0.03 -0.10 8 1 0.10 0.04 -0.05 0.04 -0.04 -0.05 0.23 0.11 -0.12 9 6 0.05 -0.12 -0.01 -0.03 0.04 -0.08 0.13 0.03 -0.07 10 1 0.12 -0.11 0.00 0.01 0.09 -0.08 0.29 0.07 -0.05 11 6 -0.03 0.06 0.03 -0.12 0.02 0.02 -0.03 0.02 0.11 12 6 -0.01 -0.04 0.01 -0.10 -0.06 0.05 -0.09 -0.09 0.00 13 1 -0.06 -0.13 0.02 -0.12 -0.15 0.06 -0.21 -0.36 0.05 14 6 -0.01 -0.06 0.02 -0.01 0.04 0.03 -0.06 0.03 0.02 15 1 -0.02 -0.06 0.01 -0.05 0.15 -0.02 -0.08 0.06 -0.02 16 6 -0.03 -0.05 0.00 0.10 0.01 0.05 -0.01 0.03 0.00 17 1 -0.05 -0.03 -0.01 0.09 0.04 0.04 0.01 0.04 0.00 18 6 -0.05 -0.13 -0.04 0.05 -0.11 -0.02 0.04 0.10 0.00 19 1 -0.17 -0.25 -0.15 -0.10 -0.26 -0.17 0.11 0.18 0.04 20 1 0.13 -0.15 -0.09 0.28 -0.21 -0.05 -0.05 0.12 0.02 21 6 -0.13 -0.01 0.03 -0.07 0.01 0.01 0.10 0.01 -0.02 22 1 -0.20 -0.01 0.04 -0.15 0.01 0.02 0.18 0.00 -0.03 23 8 -0.02 0.03 0.00 0.07 0.08 0.02 0.00 -0.06 -0.01 24 1 -0.05 0.07 0.03 -0.19 -0.03 0.01 -0.09 -0.01 0.10 25 1 -0.01 0.08 0.01 -0.07 0.02 -0.03 0.05 -0.03 0.02 26 8 0.06 0.03 0.03 0.20 -0.02 0.00 -0.06 0.01 -0.01 27 6 0.03 -0.01 0.03 0.01 0.07 -0.02 0.05 -0.05 0.05 28 1 0.01 -0.01 0.07 0.16 0.11 0.07 -0.11 -0.07 0.06 29 1 0.07 -0.02 0.09 -0.05 0.18 -0.05 0.19 -0.15 0.23 30 1 -0.03 0.01 0.02 -0.07 0.14 -0.07 -0.07 -0.07 0.05 31 6 0.10 0.02 -0.05 -0.11 -0.07 0.13 -0.06 -0.02 0.03 32 1 0.01 -0.10 -0.04 -0.10 -0.06 0.26 -0.09 -0.05 0.06 33 1 0.10 -0.09 -0.09 0.06 -0.02 0.14 -0.02 -0.03 0.02 34 1 0.27 0.05 -0.15 -0.24 -0.11 0.22 -0.05 -0.03 0.03 35 8 -0.13 -0.15 0.06 0.03 0.05 -0.01 -0.03 0.02 0.01 36 17 0.05 0.02 0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 37 1 0.08 -0.04 -0.09 -0.09 -0.04 -0.07 -0.04 -0.06 -0.30 38 35 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 -0.01 0.00 39 1 -0.16 -0.01 0.12 0.13 0.06 0.03 0.14 0.11 0.14 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 45 1 0.06 0.04 -0.05 0.03 0.02 -0.03 -0.02 -0.02 0.02 31 32 33 A A A Frequencies -- 497.0976 507.7832 513.3909 Red. masses -- 2.8521 3.3390 3.4220 Frc consts -- 0.4152 0.5072 0.5314 IR Inten -- 5.7209 0.6479 9.3829 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 0.05 0.16 0.10 0.01 0.02 -0.07 2 6 0.01 0.05 -0.02 0.13 0.11 -0.01 0.08 -0.09 0.01 3 1 0.04 0.28 -0.17 0.35 0.36 -0.17 0.01 -0.06 0.00 4 1 0.01 -0.17 -0.20 0.15 -0.14 -0.22 0.19 -0.11 0.01 5 6 -0.06 0.00 0.06 0.01 -0.06 0.01 0.11 -0.05 0.15 6 1 -0.11 0.02 0.06 -0.05 -0.01 -0.03 0.17 -0.06 0.14 7 6 -0.06 -0.05 -0.09 0.04 -0.07 0.06 -0.01 -0.07 -0.11 8 1 -0.14 -0.06 -0.10 0.07 -0.13 0.09 -0.01 0.03 -0.15 9 6 0.01 -0.01 0.05 -0.06 0.07 -0.04 0.03 0.04 -0.07 10 1 0.10 -0.02 0.07 -0.14 0.12 -0.06 0.13 0.13 -0.07 11 6 0.04 0.03 0.05 -0.07 -0.02 -0.05 -0.02 0.05 0.03 12 6 0.07 0.00 0.00 -0.07 -0.04 0.03 0.06 -0.10 0.10 13 1 0.01 0.07 -0.02 -0.05 0.10 0.00 0.06 -0.25 0.13 14 6 0.06 -0.10 -0.09 -0.05 -0.07 -0.04 0.04 -0.05 0.14 15 1 0.09 -0.12 -0.04 -0.07 -0.02 -0.05 0.04 -0.09 0.11 16 6 -0.02 -0.08 -0.12 -0.03 -0.07 -0.06 -0.02 0.02 0.04 17 1 -0.07 -0.13 -0.12 -0.04 -0.10 -0.05 0.00 0.07 0.04 18 6 -0.01 0.08 -0.01 -0.04 -0.03 0.02 -0.03 0.01 -0.01 19 1 0.15 0.17 0.21 0.00 -0.03 0.11 -0.03 0.04 -0.03 20 1 -0.28 0.24 -0.01 -0.13 0.05 0.01 -0.03 -0.03 0.01 21 6 0.06 0.01 -0.01 -0.04 0.01 0.04 -0.02 0.03 -0.05 22 1 0.13 0.01 -0.02 -0.07 -0.03 0.02 -0.08 0.06 -0.02 23 8 0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.05 0.07 -0.03 24 1 0.07 0.11 0.05 -0.10 -0.07 -0.05 -0.11 0.06 0.02 25 1 0.06 0.02 0.04 0.13 0.20 0.07 0.00 0.00 -0.06 26 8 0.14 -0.02 0.01 -0.07 -0.11 -0.02 -0.08 -0.08 0.11 27 6 -0.14 0.05 -0.06 0.12 -0.03 0.06 -0.09 0.04 -0.05 28 1 -0.01 0.09 0.05 0.19 -0.02 0.05 0.00 0.08 0.11 29 1 -0.16 0.17 0.01 0.05 0.00 -0.05 -0.09 0.10 0.03 30 1 -0.32 0.12 -0.12 0.20 -0.01 0.06 -0.28 0.15 -0.13 31 6 -0.08 -0.03 0.05 -0.04 0.03 -0.01 0.04 0.04 -0.06 32 1 -0.09 -0.05 0.09 0.06 0.14 -0.08 0.15 0.14 -0.30 33 1 -0.04 -0.04 0.04 -0.15 0.05 0.01 -0.31 -0.01 -0.06 34 1 -0.09 -0.03 0.05 -0.12 0.05 -0.01 0.15 0.11 -0.18 35 8 -0.02 -0.01 0.00 0.06 0.12 -0.03 -0.01 0.07 0.00 36 17 -0.01 -0.01 -0.01 0.01 -0.04 -0.04 0.00 0.01 0.02 37 1 0.14 -0.02 0.07 -0.07 -0.05 0.17 0.12 -0.09 -0.07 38 35 0.00 0.01 0.03 0.00 0.01 0.01 0.00 0.00 -0.03 39 1 -0.07 -0.02 -0.03 0.11 0.03 -0.06 0.06 0.10 0.05 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 532.7525 562.1014 582.6139 Red. masses -- 3.5916 3.5381 3.2298 Frc consts -- 0.6006 0.6586 0.6459 IR Inten -- 28.3681 20.5303 14.6226 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.10 0.03 0.08 -0.02 -0.01 -0.11 -0.10 2 6 0.01 0.09 -0.01 0.06 0.02 -0.01 -0.14 0.07 -0.02 3 1 0.12 0.37 -0.19 0.17 -0.16 0.10 -0.40 0.13 -0.05 4 1 -0.05 -0.18 -0.24 0.06 0.15 0.11 -0.15 0.05 -0.05 5 6 -0.04 0.03 0.01 -0.03 -0.06 -0.12 -0.04 0.15 0.05 6 1 -0.10 0.07 -0.02 -0.06 -0.12 -0.04 -0.05 0.23 -0.05 7 6 -0.05 -0.06 0.02 -0.01 0.11 0.08 -0.01 -0.12 0.06 8 1 -0.12 -0.14 0.04 0.05 0.12 0.08 -0.01 -0.21 0.10 9 6 -0.03 0.01 0.08 -0.05 -0.06 -0.05 -0.09 0.02 0.01 10 1 -0.07 -0.02 0.08 -0.14 -0.06 -0.07 -0.19 0.06 -0.02 11 6 0.08 -0.03 -0.03 -0.06 0.05 -0.06 -0.05 0.01 -0.06 12 6 0.08 0.03 -0.01 0.09 -0.12 0.14 0.02 -0.07 0.07 13 1 0.21 -0.10 0.03 0.18 -0.15 0.15 0.10 0.01 0.06 14 6 -0.03 0.10 0.21 0.03 -0.15 0.16 0.02 -0.06 0.06 15 1 -0.01 -0.05 0.19 0.03 -0.19 0.15 0.01 -0.04 0.05 16 6 -0.07 0.13 0.17 -0.04 -0.03 -0.01 0.02 -0.02 -0.02 17 1 0.04 0.27 0.16 -0.04 0.03 -0.02 0.00 0.02 -0.03 18 6 0.01 0.05 0.00 0.01 0.08 -0.02 0.04 0.05 -0.03 19 1 -0.11 0.07 -0.23 0.11 0.19 0.07 0.14 0.15 0.07 20 1 0.23 -0.11 0.01 -0.14 0.15 0.00 -0.13 0.08 0.01 21 6 0.03 0.02 0.04 0.06 0.06 -0.05 0.07 -0.02 -0.11 22 1 0.08 -0.02 0.00 0.08 0.07 -0.05 0.11 0.04 -0.08 23 8 -0.07 -0.12 -0.07 -0.02 0.05 0.01 0.03 0.02 0.04 24 1 0.14 0.02 -0.02 -0.17 0.03 -0.07 -0.08 0.01 -0.07 25 1 0.07 0.12 0.05 0.04 0.07 -0.01 -0.01 -0.19 -0.05 26 8 0.07 -0.04 -0.04 0.03 0.11 -0.02 0.01 -0.10 -0.04 27 6 -0.04 0.01 -0.01 0.04 0.00 0.01 0.09 -0.03 0.06 28 1 0.06 0.03 0.01 -0.07 -0.04 -0.12 0.24 0.00 0.09 29 1 -0.09 0.08 -0.05 0.04 -0.09 -0.08 -0.01 0.06 -0.06 30 1 -0.06 0.03 -0.03 0.23 -0.09 0.08 0.15 0.02 0.05 31 6 -0.03 -0.01 0.02 -0.05 -0.02 0.03 0.03 0.01 -0.01 32 1 -0.06 -0.04 0.07 0.00 0.05 0.12 -0.13 -0.17 0.02 33 1 0.03 -0.03 0.01 0.11 0.11 0.07 0.06 -0.12 -0.06 34 1 -0.03 -0.01 0.01 -0.25 -0.09 0.18 0.25 0.04 -0.13 35 8 0.03 0.01 -0.01 -0.07 -0.10 0.03 0.03 0.06 -0.01 36 17 0.00 -0.03 -0.03 -0.01 -0.02 -0.01 -0.01 0.04 0.05 37 1 -0.01 0.05 -0.10 0.17 -0.13 0.11 0.01 -0.08 0.15 38 35 0.00 -0.02 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.01 39 1 -0.07 -0.07 -0.10 -0.09 0.01 0.08 -0.05 -0.03 -0.11 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 37 38 39 A A A Frequencies -- 647.5910 672.1044 717.6771 Red. masses -- 3.9290 3.7971 1.2360 Frc consts -- 0.9708 1.0106 0.3751 IR Inten -- 17.9306 39.5574 87.5833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.06 -0.01 -0.07 -0.02 0.15 0.01 0.00 -0.01 2 6 -0.11 -0.07 -0.02 -0.08 -0.07 0.02 0.00 0.01 0.00 3 1 -0.19 -0.11 0.01 0.00 -0.01 -0.01 -0.01 0.03 -0.01 4 1 -0.10 0.00 0.04 -0.17 -0.11 -0.02 0.00 0.00 -0.01 5 6 0.01 0.04 0.02 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.08 0.04 0.00 0.07 -0.01 -0.01 -0.01 0.01 -0.01 7 6 0.00 -0.03 0.00 -0.02 -0.01 0.03 -0.03 -0.01 0.03 8 1 0.00 -0.02 -0.01 0.01 -0.01 0.03 -0.02 -0.04 0.04 9 6 -0.01 0.00 0.00 -0.04 0.00 -0.04 -0.01 -0.01 -0.01 10 1 0.00 0.01 -0.01 -0.08 0.02 -0.06 -0.06 -0.02 -0.02 11 6 -0.01 0.01 0.00 -0.05 0.03 0.00 -0.02 0.00 0.01 12 6 0.00 -0.03 0.02 0.05 -0.03 0.08 0.04 0.03 -0.02 13 1 -0.02 0.09 -0.01 0.05 -0.27 0.13 0.01 -0.03 -0.01 14 6 0.00 -0.09 -0.07 0.18 0.13 0.07 0.05 -0.01 -0.04 15 1 0.01 -0.12 -0.07 0.15 0.24 0.04 0.07 -0.08 -0.03 16 6 0.01 -0.04 0.04 0.09 0.05 -0.17 -0.02 0.00 0.03 17 1 0.01 -0.17 0.07 0.02 0.20 -0.21 -0.01 -0.04 0.04 18 6 0.18 0.12 0.07 -0.15 0.04 -0.10 0.01 0.00 0.02 19 1 -0.04 -0.06 -0.19 -0.06 -0.08 0.18 -0.01 0.02 -0.06 20 1 0.56 0.16 -0.07 -0.29 0.25 -0.16 0.06 -0.05 0.02 21 6 0.06 0.23 0.20 -0.09 0.04 0.14 0.01 -0.01 -0.02 22 1 0.01 0.12 0.14 0.12 0.02 0.10 -0.01 -0.01 -0.01 23 8 -0.04 0.03 -0.01 0.11 -0.08 0.02 -0.03 0.00 -0.01 24 1 -0.03 0.04 0.00 -0.14 -0.04 -0.01 -0.01 -0.11 0.02 25 1 -0.35 0.14 -0.04 -0.20 0.05 0.12 0.03 -0.01 -0.01 26 8 -0.01 -0.02 0.01 -0.01 -0.01 0.01 0.01 -0.01 -0.01 27 6 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.01 28 1 0.05 0.00 0.04 0.05 0.00 0.00 0.03 0.00 -0.01 29 1 0.00 0.02 0.00 -0.02 0.01 -0.06 -0.04 0.01 -0.06 30 1 -0.01 0.02 -0.01 0.08 0.00 0.02 0.06 0.00 0.01 31 6 0.06 0.02 -0.02 0.05 0.02 -0.01 0.00 0.00 0.00 32 1 -0.01 -0.07 -0.03 0.02 -0.02 -0.01 -0.01 0.00 0.01 33 1 0.05 -0.04 -0.04 0.06 -0.01 -0.02 0.01 0.00 0.00 34 1 0.19 0.03 -0.08 0.10 0.02 -0.03 0.00 0.00 0.00 35 8 0.00 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 -0.02 36 17 -0.02 -0.09 -0.10 0.01 -0.03 -0.04 0.00 0.00 0.00 37 1 0.06 -0.06 0.14 -0.02 0.03 -0.22 0.12 0.03 -0.08 38 35 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 39 1 -0.04 0.01 -0.02 0.20 0.02 0.10 0.85 0.01 0.41 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 747.4670 784.9652 821.3068 Red. masses -- 3.4130 4.6943 3.0411 Frc consts -- 1.1235 1.7042 1.2086 IR Inten -- 49.2486 3.6666 30.1381 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.03 0.12 -0.10 -0.16 0.00 0.00 0.04 2 6 0.01 -0.01 0.04 0.07 0.10 -0.10 -0.03 -0.13 0.12 3 1 0.08 0.13 -0.05 -0.15 -0.19 0.10 0.01 0.25 -0.13 4 1 -0.05 -0.14 -0.08 0.16 0.36 0.13 -0.07 -0.47 -0.18 5 6 0.00 0.00 -0.01 -0.01 0.04 0.00 -0.01 0.02 0.05 6 1 -0.03 0.01 -0.02 -0.05 0.03 0.02 0.04 0.11 -0.07 7 6 0.00 0.02 0.00 -0.01 -0.04 -0.01 0.00 0.07 0.02 8 1 0.06 0.03 0.01 -0.02 -0.03 -0.01 0.05 0.00 0.06 9 6 -0.05 0.01 -0.06 -0.02 0.01 -0.01 -0.01 0.01 -0.01 10 1 -0.04 0.03 -0.06 -0.03 0.03 -0.02 -0.06 -0.02 -0.01 11 6 -0.10 0.02 0.04 -0.01 -0.02 0.01 0.00 -0.01 0.00 12 6 0.02 -0.05 0.08 0.02 0.02 0.02 0.00 0.06 0.01 13 1 -0.15 -0.04 0.06 0.01 -0.14 0.05 0.02 -0.16 0.06 14 6 0.30 0.05 -0.19 0.04 0.05 0.03 -0.03 0.04 0.07 15 1 0.29 -0.06 -0.28 0.05 0.01 0.03 -0.03 0.16 0.12 16 6 -0.03 0.07 0.11 -0.13 0.02 -0.07 0.05 -0.06 -0.10 17 1 -0.01 -0.08 0.15 -0.11 0.06 -0.08 0.02 -0.06 -0.10 18 6 -0.02 0.01 0.03 -0.09 -0.03 0.03 0.11 -0.11 0.04 19 1 -0.12 0.07 -0.22 -0.12 0.01 -0.08 0.24 -0.11 0.26 20 1 0.18 -0.19 0.07 0.10 0.17 -0.13 -0.10 0.01 0.06 21 6 0.02 -0.05 -0.05 0.14 -0.19 0.36 0.07 -0.04 0.03 22 1 0.04 -0.05 -0.05 0.04 -0.15 0.40 -0.01 -0.07 0.03 23 8 -0.12 -0.02 -0.07 -0.04 0.12 -0.03 -0.13 0.14 -0.08 24 1 -0.26 0.05 0.01 -0.06 -0.02 0.00 -0.03 0.01 -0.01 25 1 0.13 0.01 0.00 0.01 -0.06 -0.18 0.08 0.08 -0.02 26 8 0.00 0.01 -0.02 0.01 0.00 0.02 0.00 -0.02 -0.10 27 6 0.03 0.00 0.02 0.02 -0.02 0.01 -0.01 0.03 0.00 28 1 0.03 -0.01 -0.01 0.09 0.00 0.07 -0.16 -0.02 -0.16 29 1 0.02 -0.02 -0.02 -0.02 0.03 -0.01 0.03 -0.08 -0.03 30 1 0.09 -0.02 0.04 -0.01 0.03 -0.01 0.13 -0.09 0.08 31 6 0.00 0.00 0.00 -0.06 -0.02 0.02 -0.01 0.01 0.02 32 1 -0.01 0.00 0.02 -0.04 0.00 0.01 -0.12 -0.12 0.00 33 1 0.03 0.01 0.00 -0.09 -0.02 0.02 -0.02 -0.10 -0.02 34 1 -0.02 -0.01 0.02 -0.08 -0.01 0.02 0.18 0.03 -0.06 35 8 0.03 -0.02 0.01 0.01 0.00 0.00 0.01 -0.04 0.00 36 17 0.00 0.01 0.01 -0.01 0.00 -0.03 0.00 0.00 0.00 37 1 -0.07 -0.03 -0.02 -0.05 0.06 -0.16 -0.01 0.09 -0.20 38 35 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 39 1 -0.45 0.03 -0.19 -0.04 -0.01 -0.03 -0.02 -0.01 0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 852.2446 876.9579 906.2314 Red. masses -- 2.4598 2.1075 1.9759 Frc consts -- 1.0526 0.9549 0.9561 IR Inten -- 11.3598 43.2335 3.6045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.06 0.00 0.00 -0.06 0.01 0.03 0.00 2 6 -0.06 0.05 -0.05 0.03 0.05 -0.03 0.07 -0.06 -0.04 3 1 0.06 -0.09 0.04 -0.05 -0.03 0.03 0.13 -0.18 0.03 4 1 -0.20 0.18 0.04 0.12 0.12 0.04 0.09 0.05 0.06 5 6 -0.03 -0.03 -0.11 0.03 0.00 0.04 0.02 0.07 0.00 6 1 -0.10 -0.14 0.06 0.04 0.03 0.00 0.18 0.07 -0.05 7 6 -0.02 -0.11 -0.01 -0.01 0.02 0.04 0.00 0.00 -0.10 8 1 -0.08 0.01 -0.07 0.08 -0.05 0.08 -0.25 0.04 -0.16 9 6 0.00 0.01 -0.03 -0.02 0.09 -0.06 -0.10 0.04 0.07 10 1 0.03 0.06 -0.04 -0.05 0.10 -0.07 -0.15 0.04 0.06 11 6 0.00 -0.02 0.02 0.01 -0.03 0.07 -0.04 -0.01 0.00 12 6 0.02 0.08 0.02 0.06 0.14 0.05 0.01 0.03 -0.02 13 1 -0.04 -0.18 0.06 -0.13 -0.34 0.13 0.03 0.01 -0.02 14 6 0.01 0.04 0.02 -0.01 0.00 -0.01 0.04 0.01 0.02 15 1 0.02 0.04 0.05 0.03 -0.13 0.01 0.07 -0.05 0.04 16 6 0.01 -0.05 -0.04 -0.04 -0.05 -0.02 -0.01 -0.01 0.00 17 1 -0.06 -0.06 -0.04 -0.10 -0.10 -0.02 -0.06 0.01 -0.01 18 6 0.11 -0.07 0.01 0.04 0.02 0.02 0.02 -0.03 0.00 19 1 0.23 0.00 0.18 0.00 -0.05 0.01 0.06 -0.04 0.10 20 1 -0.11 -0.01 0.06 0.07 0.05 -0.01 -0.08 -0.01 0.02 21 6 0.05 -0.02 -0.04 -0.05 0.06 -0.04 -0.01 0.05 -0.02 22 1 0.05 -0.06 -0.06 -0.18 0.05 -0.02 -0.05 0.04 -0.02 23 8 -0.09 0.01 -0.01 0.02 -0.08 0.07 -0.03 -0.03 0.02 24 1 -0.07 -0.09 0.02 -0.12 -0.27 0.07 0.00 0.02 0.00 25 1 -0.05 0.06 0.05 -0.02 -0.08 0.00 -0.05 0.01 0.02 26 8 -0.01 0.04 0.14 0.01 -0.03 -0.04 -0.02 0.06 -0.02 27 6 0.01 -0.06 0.01 -0.03 0.02 0.02 0.12 -0.04 0.01 28 1 0.31 0.02 0.25 -0.03 0.00 -0.13 0.14 0.00 0.29 29 1 -0.11 0.14 -0.04 -0.10 -0.02 -0.17 0.26 0.04 0.36 30 1 -0.12 0.14 -0.11 0.20 -0.04 0.07 -0.30 0.06 -0.10 31 6 0.07 0.02 -0.07 -0.02 -0.02 0.04 -0.09 0.00 0.05 32 1 0.14 0.11 0.08 0.01 0.01 -0.06 -0.26 -0.20 0.00 33 1 0.30 0.21 -0.01 -0.19 -0.09 0.02 -0.13 -0.16 -0.01 34 1 -0.18 -0.07 0.12 0.03 0.04 -0.06 0.18 0.02 -0.07 35 8 0.02 0.02 0.00 0.02 -0.07 -0.02 0.00 -0.04 -0.01 36 17 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.01 0.12 -0.27 0.14 0.18 -0.48 -0.03 0.04 -0.04 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.08 0.01 -0.05 -0.23 0.04 -0.07 0.11 -0.18 -0.04 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 920.4972 928.4412 939.0350 Red. masses -- 2.6959 1.8689 2.1956 Frc consts -- 1.3459 0.9491 1.1407 IR Inten -- 10.6030 1.5113 22.8092 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 0.01 -0.04 0.09 0.08 -0.07 0.06 0.01 2 6 -0.01 -0.08 0.10 -0.01 -0.05 -0.07 -0.09 0.07 -0.01 3 1 0.04 0.19 -0.07 0.09 -0.23 0.04 -0.22 0.06 0.00 4 1 -0.05 -0.33 -0.12 -0.02 0.12 0.07 -0.06 0.09 0.01 5 6 -0.04 0.00 -0.03 0.00 0.04 -0.01 0.02 -0.09 0.07 6 1 -0.14 0.00 0.00 0.24 0.02 -0.06 -0.10 -0.09 0.10 7 6 -0.02 -0.02 -0.03 -0.02 -0.02 0.03 0.04 0.05 -0.04 8 1 -0.13 0.02 -0.06 0.10 -0.04 0.06 -0.05 0.00 -0.04 9 6 -0.06 0.13 -0.02 0.03 0.04 -0.05 -0.08 0.10 0.04 10 1 -0.08 0.14 -0.02 0.10 0.04 -0.04 -0.15 0.09 0.03 11 6 0.00 -0.01 0.05 0.01 0.00 0.04 -0.03 0.00 0.02 12 6 0.04 0.06 0.00 -0.01 0.02 -0.02 -0.01 0.02 -0.04 13 1 -0.07 -0.08 0.01 -0.11 0.05 -0.04 -0.05 0.08 -0.05 14 6 -0.09 -0.09 -0.02 -0.02 -0.05 -0.02 0.03 -0.02 0.01 15 1 -0.05 -0.16 0.05 -0.01 -0.12 -0.02 0.06 -0.11 0.03 16 6 0.01 0.01 0.02 -0.01 0.02 0.08 -0.01 0.01 0.06 17 1 0.21 -0.05 0.06 0.08 0.06 0.08 0.00 0.08 0.04 18 6 -0.10 0.07 0.02 -0.06 -0.05 -0.06 0.00 -0.04 -0.06 19 1 -0.27 0.01 -0.24 0.07 0.15 0.00 0.15 0.15 0.05 20 1 0.19 -0.04 -0.03 -0.23 -0.15 0.05 -0.20 -0.03 0.01 21 6 -0.01 -0.02 0.01 0.08 -0.04 0.00 0.06 -0.05 0.02 22 1 0.05 0.01 0.01 0.35 -0.03 -0.04 0.24 -0.03 0.01 23 8 0.12 0.09 -0.06 0.05 0.03 -0.05 0.02 0.01 -0.01 24 1 -0.04 -0.03 0.05 -0.01 0.00 0.04 -0.02 0.06 0.02 25 1 0.18 0.01 -0.03 -0.17 0.19 0.02 -0.18 0.11 -0.02 26 8 -0.03 0.03 0.02 0.01 -0.01 0.01 0.00 -0.04 -0.04 27 6 0.05 -0.05 0.02 -0.04 -0.01 0.02 0.04 0.04 -0.02 28 1 0.21 0.00 0.20 0.09 0.00 -0.04 -0.21 0.00 -0.07 29 1 0.00 0.08 0.05 -0.19 0.04 -0.22 0.23 -0.09 0.22 30 1 -0.08 0.08 -0.06 0.17 0.02 0.04 -0.11 -0.07 0.01 31 6 0.03 0.03 -0.06 -0.05 0.03 0.04 0.09 -0.05 0.01 32 1 -0.01 0.00 0.10 -0.25 -0.21 -0.03 0.39 0.29 -0.12 33 1 0.29 0.14 -0.03 -0.08 -0.17 -0.03 -0.19 0.06 0.05 34 1 -0.07 -0.07 0.09 0.28 0.05 -0.10 -0.19 0.05 -0.01 35 8 0.02 -0.10 -0.02 0.01 -0.02 -0.01 0.01 -0.09 -0.01 36 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.26 0.03 -0.12 0.09 -0.01 0.01 0.01 0.01 0.03 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.03 -0.02 0.01 -0.08 0.12 0.04 0.07 -0.11 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 49 50 51 A A A Frequencies -- 955.1296 975.6589 994.6730 Red. masses -- 2.4142 1.9749 2.1553 Frc consts -- 1.2976 1.1076 1.2564 IR Inten -- 177.1076 84.7743 41.4364 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 -0.02 -0.03 0.12 -0.02 0.10 -0.03 2 6 0.02 0.03 -0.02 -0.04 0.05 -0.06 0.00 -0.05 -0.01 3 1 0.03 -0.03 0.02 0.06 -0.11 0.04 0.04 -0.06 0.00 4 1 -0.05 0.09 0.02 -0.26 0.20 0.04 0.21 -0.06 0.01 5 6 0.02 0.01 -0.02 0.06 -0.01 -0.02 -0.07 -0.01 0.01 6 1 0.04 0.01 -0.02 0.18 -0.04 -0.03 0.00 -0.03 0.03 7 6 -0.01 -0.03 0.01 0.00 0.01 0.00 0.05 0.00 0.02 8 1 0.02 -0.06 0.03 -0.08 0.00 -0.01 -0.03 -0.05 0.03 9 6 -0.01 0.19 -0.03 0.00 -0.04 0.02 -0.01 0.03 0.04 10 1 0.03 0.21 -0.03 -0.11 -0.02 0.00 -0.19 0.08 0.00 11 6 0.07 0.04 0.01 0.02 0.00 -0.05 0.05 0.01 -0.06 12 6 -0.01 -0.12 0.01 0.05 0.00 0.09 0.04 -0.05 0.12 13 1 0.12 0.14 -0.03 0.12 -0.21 0.14 0.13 -0.21 0.16 14 6 -0.03 0.07 -0.02 -0.08 0.01 -0.05 -0.06 0.06 -0.10 15 1 -0.10 0.30 -0.08 -0.15 0.21 -0.08 -0.15 0.14 -0.28 16 6 0.04 0.03 -0.04 0.04 -0.02 -0.05 -0.06 0.03 0.01 17 1 -0.04 0.05 -0.06 0.15 -0.21 0.02 -0.12 0.00 0.01 18 6 0.04 0.00 0.02 -0.02 0.06 0.06 0.05 0.00 -0.02 19 1 0.03 -0.09 0.07 -0.20 -0.03 -0.20 0.14 0.25 -0.07 20 1 0.05 0.04 0.00 0.27 -0.08 0.03 -0.04 0.01 0.01 21 6 -0.04 0.00 0.00 -0.01 -0.06 -0.05 -0.01 -0.10 0.01 22 1 -0.13 -0.03 0.00 0.15 -0.13 -0.12 -0.16 -0.12 0.03 23 8 -0.08 -0.03 0.01 -0.01 0.05 -0.06 0.04 -0.03 0.02 24 1 0.11 0.53 -0.02 -0.03 -0.03 -0.06 0.00 -0.03 -0.06 25 1 0.04 -0.08 0.03 0.03 -0.01 0.09 -0.06 0.12 -0.04 26 8 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 -0.04 0.04 27 6 -0.03 -0.03 0.02 0.02 0.01 -0.02 -0.01 0.05 -0.05 28 1 0.15 0.00 0.03 -0.06 0.00 0.03 -0.25 0.00 -0.10 29 1 -0.18 0.07 -0.18 0.10 -0.01 0.12 0.15 -0.07 0.14 30 1 0.09 0.06 -0.01 -0.12 -0.01 -0.03 -0.14 -0.06 -0.02 31 6 -0.02 -0.02 0.02 -0.01 -0.05 0.07 0.01 0.08 -0.05 32 1 0.01 0.01 -0.03 0.09 0.06 -0.14 -0.21 -0.16 0.12 33 1 -0.11 -0.04 0.02 -0.36 -0.15 0.05 0.35 0.07 -0.07 34 1 -0.03 0.01 -0.01 0.00 0.08 -0.10 0.19 -0.04 0.04 35 8 0.02 -0.16 -0.02 -0.01 0.02 0.01 -0.01 -0.02 0.00 36 17 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 37 1 -0.01 -0.15 0.32 0.14 0.00 -0.11 0.09 -0.03 -0.05 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.11 0.15 0.22 0.03 -0.08 -0.03 0.07 -0.12 -0.02 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 52 53 54 A A A Frequencies -- 1009.6818 1020.4972 1047.0266 Red. masses -- 2.0780 2.2362 1.8991 Frc consts -- 1.2481 1.3721 1.2266 IR Inten -- 24.5794 7.1164 7.5986 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.03 0.01 -0.02 0.06 0.05 -0.08 0.04 2 6 0.05 0.02 -0.02 0.01 0.02 -0.06 0.00 0.02 -0.02 3 1 -0.06 -0.02 0.01 0.17 -0.14 0.04 0.07 -0.02 0.01 4 1 0.10 0.06 0.02 -0.06 0.14 0.04 -0.24 0.08 0.00 5 6 -0.02 0.03 0.01 -0.03 0.01 -0.03 0.03 0.03 -0.05 6 1 -0.13 0.03 0.04 0.09 -0.06 0.02 0.06 -0.01 -0.02 7 6 0.04 -0.01 0.02 0.09 -0.02 0.01 0.04 -0.02 0.02 8 1 0.03 -0.06 0.03 0.20 -0.07 0.05 0.06 -0.05 0.03 9 6 0.00 0.03 0.02 -0.04 0.05 0.02 -0.02 0.01 0.01 10 1 -0.11 0.07 0.00 -0.06 0.11 0.00 -0.08 0.04 -0.01 11 6 0.03 0.01 -0.03 -0.04 0.00 0.02 -0.04 0.02 0.03 12 6 -0.01 0.00 0.04 -0.07 0.04 -0.08 0.05 -0.03 -0.01 13 1 0.03 -0.09 0.06 -0.12 0.12 -0.10 -0.07 0.07 -0.04 14 6 -0.01 0.03 -0.02 0.09 -0.04 0.11 -0.05 -0.06 -0.05 15 1 -0.08 0.19 -0.09 0.17 -0.09 0.27 -0.02 -0.20 -0.06 16 6 0.04 -0.05 0.02 0.01 -0.06 -0.06 0.03 0.15 0.01 17 1 0.06 -0.19 0.07 0.06 -0.10 -0.04 0.03 0.40 -0.05 18 6 -0.13 -0.08 0.02 0.00 0.08 0.05 0.05 -0.04 -0.03 19 1 -0.22 -0.36 0.12 -0.14 0.01 -0.16 0.14 -0.19 0.29 20 1 -0.09 -0.25 0.09 0.26 0.09 -0.04 -0.15 0.04 0.00 21 6 0.11 0.17 -0.02 -0.03 -0.04 -0.04 -0.05 0.04 0.04 22 1 0.51 0.25 -0.04 -0.07 -0.13 -0.08 -0.16 0.08 0.08 23 8 -0.05 -0.01 0.01 -0.01 0.02 -0.02 -0.03 0.02 -0.03 24 1 0.02 -0.03 -0.03 -0.03 0.15 0.01 -0.07 -0.40 0.06 25 1 -0.07 -0.07 -0.01 0.09 -0.05 0.07 0.13 -0.12 0.05 26 8 0.00 -0.03 0.03 0.01 -0.08 0.09 0.01 -0.03 0.05 27 6 -0.02 0.04 -0.03 -0.04 0.08 -0.04 -0.01 0.04 -0.03 28 1 -0.17 0.00 -0.11 -0.32 0.01 -0.24 -0.18 0.00 -0.11 29 1 0.06 -0.06 0.04 0.09 -0.12 0.02 0.08 -0.06 0.05 30 1 -0.04 -0.05 0.01 0.00 -0.10 0.05 -0.05 -0.05 0.01 31 6 -0.01 0.01 -0.04 -0.02 0.05 -0.02 -0.02 -0.01 0.00 32 1 -0.04 -0.01 0.09 -0.19 -0.14 0.07 -0.04 -0.02 0.01 33 1 0.18 0.10 -0.02 0.20 0.01 -0.05 -0.02 -0.01 0.00 34 1 -0.07 -0.06 0.07 0.14 -0.03 0.01 -0.04 -0.01 0.01 35 8 0.00 -0.02 0.00 0.01 -0.03 0.00 0.00 0.00 -0.01 36 17 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 37 1 0.01 0.01 -0.05 -0.21 0.06 0.02 0.34 -0.10 0.06 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.05 -0.08 -0.02 0.08 -0.13 -0.03 -0.03 -0.10 -0.09 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 42 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 45 1 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 55 56 57 A A A Frequencies -- 1061.3975 1063.6627 1072.0987 Red. masses -- 2.5390 1.5446 2.6169 Frc consts -- 1.6853 1.0296 1.7722 IR Inten -- 169.9133 63.4183 15.2657 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.03 0.03 -0.07 0.00 0.02 2 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.08 0.01 -0.05 3 1 0.00 0.00 0.00 -0.02 -0.04 0.01 0.00 -0.12 0.04 4 1 0.02 0.00 0.00 -0.09 0.02 0.00 0.39 0.10 0.08 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.10 6 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.16 0.00 0.14 7 6 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.02 -0.08 8 1 -0.01 0.00 0.00 0.12 0.03 -0.03 0.07 0.05 -0.07 9 6 0.00 0.00 0.00 -0.04 -0.04 -0.02 -0.06 -0.05 -0.03 10 1 0.00 0.00 0.00 -0.01 0.02 -0.03 0.11 -0.07 0.01 11 6 0.00 0.00 0.00 -0.01 -0.08 0.01 -0.07 -0.05 0.09 12 6 0.00 0.00 0.00 0.04 0.03 0.02 0.12 0.00 -0.06 13 1 0.00 0.00 0.00 0.12 -0.11 0.05 0.16 0.08 -0.07 14 6 0.00 0.00 0.00 -0.03 0.00 -0.04 -0.09 -0.01 -0.03 15 1 0.00 0.01 0.02 0.02 -0.25 -0.04 -0.03 0.10 0.16 16 6 0.01 0.00 0.00 -0.09 0.04 -0.01 0.15 0.05 -0.03 17 1 0.01 -0.02 0.00 -0.05 0.09 -0.02 0.11 0.04 -0.03 18 6 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.05 -0.01 19 1 0.00 0.02 -0.01 0.03 -0.13 0.12 -0.05 -0.04 -0.02 20 1 0.00 0.00 0.00 -0.04 -0.06 0.05 0.07 0.01 -0.01 21 6 0.00 0.00 0.00 0.00 0.05 -0.01 -0.02 -0.08 0.01 22 1 0.01 0.00 0.00 -0.06 0.05 -0.01 0.21 -0.13 -0.06 23 8 -0.01 0.00 0.00 0.07 0.01 -0.03 -0.09 -0.03 0.02 24 1 0.00 -0.01 0.00 -0.15 0.82 -0.08 -0.13 0.18 0.07 25 1 -0.01 0.00 0.00 0.03 0.03 -0.01 -0.24 -0.08 0.07 26 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.03 27 6 0.00 0.00 0.00 0.00 0.02 0.02 0.03 0.02 0.06 28 1 0.00 0.00 0.00 -0.04 0.00 -0.07 0.01 -0.01 -0.08 29 1 0.00 0.00 0.00 0.02 -0.05 -0.03 0.03 -0.07 -0.04 30 1 0.00 0.00 0.00 0.09 -0.04 0.06 0.23 -0.07 0.14 31 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 -0.05 32 1 0.00 0.00 0.00 0.03 0.02 0.00 -0.03 -0.01 0.10 33 1 0.00 0.00 0.00 0.00 0.02 0.01 0.22 0.11 -0.03 34 1 0.00 0.00 0.00 -0.04 -0.01 0.01 0.00 -0.06 0.07 35 8 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.03 0.01 36 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.01 0.00 0.00 -0.13 0.07 -0.08 0.36 -0.06 0.06 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.08 -0.06 0.01 -0.05 -0.01 -0.04 40 8 0.06 0.14 0.19 0.00 0.00 0.01 0.00 0.00 -0.01 41 6 -0.10 -0.09 -0.20 0.00 0.00 -0.01 0.00 0.00 0.01 42 1 -0.10 -0.44 -0.49 0.00 -0.01 -0.01 0.00 0.01 0.01 43 1 0.18 -0.10 0.11 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.15 -0.10 0.16 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.06 -0.48 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 1094.4020 1098.7522 1105.2232 Red. masses -- 2.2948 1.5441 1.5758 Frc consts -- 1.6194 1.0983 1.1341 IR Inten -- 39.7822 2.2806 43.4401 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 0.03 -0.01 -0.01 -0.01 0.02 0.04 0.00 2 6 -0.06 -0.01 -0.05 0.01 0.00 0.01 -0.02 -0.04 0.00 3 1 -0.08 -0.11 0.02 0.01 0.02 -0.01 -0.06 -0.02 -0.01 4 1 0.00 0.05 0.02 -0.01 -0.02 -0.01 -0.04 -0.03 0.00 5 6 -0.08 -0.07 0.05 0.02 0.01 -0.01 0.00 0.01 0.02 6 1 0.01 -0.12 0.07 0.00 0.02 -0.01 -0.02 0.00 0.04 7 6 -0.07 0.04 -0.01 0.02 -0.01 0.00 0.09 -0.05 -0.08 8 1 -0.17 0.01 -0.02 0.05 0.00 0.00 0.35 0.01 -0.05 9 6 0.01 0.02 -0.02 -0.01 0.00 0.01 -0.04 0.01 0.06 10 1 0.15 -0.14 0.05 -0.03 0.04 -0.01 0.02 0.23 0.02 11 6 -0.02 0.03 0.03 0.00 -0.01 0.00 -0.03 0.03 0.01 12 6 0.03 -0.07 -0.03 0.00 0.01 0.00 0.03 -0.03 -0.01 13 1 0.06 0.12 -0.06 0.00 -0.01 0.01 0.15 0.04 -0.02 14 6 0.00 0.04 0.01 0.00 0.00 0.00 0.00 0.03 0.00 15 1 0.05 -0.06 0.08 -0.01 0.03 -0.01 -0.01 0.07 0.00 16 6 -0.12 0.07 -0.11 0.01 -0.01 0.02 -0.05 0.00 -0.03 17 1 -0.17 0.15 -0.15 0.02 -0.03 0.03 -0.06 -0.02 -0.03 18 6 -0.01 -0.04 0.13 0.00 0.00 -0.03 -0.01 -0.01 0.04 19 1 -0.19 -0.36 0.10 0.04 0.06 -0.01 -0.04 -0.01 -0.03 20 1 0.20 -0.13 0.11 -0.05 0.02 -0.02 0.05 -0.06 0.04 21 6 0.07 0.02 -0.06 -0.01 0.00 0.01 0.02 0.00 -0.02 22 1 0.05 -0.12 -0.14 -0.02 0.03 0.03 -0.03 -0.05 -0.04 23 8 0.04 -0.01 0.01 0.00 0.00 0.00 0.02 0.00 0.00 24 1 0.04 -0.32 0.07 -0.01 0.04 -0.01 0.09 -0.27 0.05 25 1 0.11 0.05 0.03 -0.01 0.00 -0.01 0.00 0.06 -0.01 26 8 0.01 -0.02 -0.02 0.00 0.01 0.01 -0.02 0.07 -0.02 27 6 0.04 0.00 0.02 -0.01 0.00 0.00 -0.06 -0.02 0.04 28 1 0.00 0.00 0.04 0.00 0.00 -0.02 0.13 -0.01 -0.09 29 1 0.08 -0.01 0.09 -0.02 0.00 -0.03 -0.22 0.01 -0.26 30 1 0.00 -0.02 0.02 0.01 0.00 0.00 0.22 0.04 0.05 31 6 0.05 0.05 0.00 -0.01 -0.01 0.00 0.01 -0.02 0.01 32 1 -0.01 -0.02 -0.03 0.01 0.01 0.00 0.07 0.05 -0.02 33 1 0.07 -0.02 -0.03 -0.02 0.00 0.01 -0.05 0.01 0.02 34 1 0.21 0.06 -0.06 -0.04 -0.01 0.01 -0.05 0.00 0.00 35 8 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.02 0.00 0.02 36 17 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.01 -0.08 0.12 0.01 0.01 -0.01 0.03 -0.04 0.06 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.10 0.27 0.10 0.02 -0.08 -0.03 0.12 -0.57 -0.26 40 8 0.00 -0.02 -0.02 -0.02 -0.07 -0.08 0.00 0.00 0.01 41 6 0.00 0.04 0.02 -0.01 0.14 0.10 0.00 -0.01 -0.01 42 1 -0.01 -0.09 -0.09 -0.03 -0.32 -0.29 0.00 0.02 0.02 43 1 0.07 0.03 0.09 0.26 0.08 0.31 -0.02 0.00 -0.02 44 1 0.05 0.02 0.10 0.19 0.06 0.39 -0.01 -0.01 -0.02 45 1 0.00 -0.13 -0.12 -0.03 -0.46 -0.39 0.00 0.03 0.02 61 62 63 A A A Frequencies -- 1114.6064 1130.2645 1144.8752 Red. masses -- 2.5278 1.9391 2.4622 Frc consts -- 1.8503 1.4595 1.9014 IR Inten -- 104.3238 64.9951 42.6924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.09 0.12 -0.03 0.01 -0.03 -0.04 0.11 -0.06 2 6 0.11 -0.01 -0.04 0.01 0.03 0.01 -0.02 -0.02 0.06 3 1 -0.07 -0.12 0.04 0.05 0.01 0.01 -0.33 0.19 -0.07 4 1 0.27 0.09 0.08 0.25 -0.02 0.00 -0.04 -0.11 -0.03 5 6 0.04 0.09 0.11 -0.08 -0.07 0.02 0.20 0.07 -0.04 6 1 -0.22 0.13 0.15 -0.07 -0.04 -0.04 0.23 0.10 -0.08 7 6 -0.01 -0.02 0.01 0.08 0.01 0.07 0.06 -0.02 0.08 8 1 -0.10 -0.09 0.03 0.09 0.06 0.06 0.03 -0.04 0.09 9 6 0.04 0.02 0.02 0.03 -0.02 0.01 0.00 0.00 -0.02 10 1 -0.03 -0.01 0.02 -0.24 0.12 -0.07 -0.08 -0.07 -0.02 11 6 0.05 0.05 -0.07 0.04 -0.01 -0.04 -0.03 -0.02 0.04 12 6 -0.08 -0.01 0.04 -0.06 0.03 0.03 0.03 -0.01 -0.02 13 1 -0.14 -0.05 0.05 -0.22 -0.07 0.04 -0.04 0.05 -0.04 14 6 0.04 -0.03 0.01 0.01 -0.08 0.00 -0.02 0.00 0.00 15 1 0.02 -0.17 -0.11 0.03 -0.28 -0.07 0.06 -0.11 0.13 16 6 -0.09 0.03 -0.02 0.07 0.09 -0.03 0.02 0.06 -0.08 17 1 0.02 0.15 -0.04 0.00 0.25 -0.08 -0.11 0.10 -0.11 18 6 0.07 0.00 0.02 0.00 0.02 0.03 -0.02 0.00 0.07 19 1 0.07 -0.08 0.08 -0.09 -0.27 0.13 -0.12 -0.08 -0.04 20 1 0.05 0.03 0.02 0.09 0.03 -0.01 0.13 -0.12 0.08 21 6 -0.04 0.00 -0.03 0.01 -0.04 0.00 0.05 -0.06 -0.02 22 1 0.04 -0.19 -0.16 0.20 -0.08 -0.05 0.15 -0.17 -0.11 23 8 0.05 0.06 -0.08 -0.04 -0.02 0.02 0.00 -0.04 0.05 24 1 0.11 -0.19 -0.04 -0.09 0.20 -0.08 -0.16 0.08 0.01 25 1 -0.41 -0.07 0.11 -0.02 -0.05 0.01 -0.19 0.17 -0.08 26 8 -0.02 0.02 -0.06 -0.01 0.05 -0.05 -0.02 0.00 0.01 27 6 -0.01 -0.01 0.01 -0.04 -0.06 -0.05 -0.02 -0.01 -0.06 28 1 0.03 0.00 0.01 0.13 0.00 0.14 -0.06 0.00 0.04 29 1 -0.04 0.01 -0.03 -0.14 0.14 -0.06 0.01 0.04 0.05 30 1 0.01 0.01 0.00 -0.20 0.14 -0.17 -0.20 0.04 -0.11 31 6 -0.03 -0.04 -0.06 0.05 0.05 0.04 -0.10 -0.07 -0.05 32 1 0.04 0.06 0.16 0.01 -0.01 -0.11 -0.10 -0.05 0.16 33 1 0.14 0.18 0.02 -0.05 -0.09 -0.01 0.05 0.07 0.01 34 1 -0.29 -0.14 0.15 0.25 0.11 -0.11 -0.34 -0.19 0.18 35 8 0.00 -0.02 -0.01 -0.01 0.00 0.01 0.01 0.01 0.00 36 17 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 37 1 -0.17 0.02 -0.03 -0.04 0.04 -0.08 0.06 -0.02 0.03 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.01 0.07 0.05 0.07 -0.20 -0.07 -0.04 0.11 0.04 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 43 1 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 44 1 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 45 1 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 1150.7179 1167.5448 1172.5268 Red. masses -- 2.4903 2.3693 2.1264 Frc consts -- 1.9428 1.9029 1.7224 IR Inten -- 88.9893 64.8869 27.5785 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.08 0.03 0.03 -0.06 0.06 -0.05 -0.03 -0.03 2 6 -0.09 -0.03 -0.08 -0.01 0.05 -0.04 -0.03 0.10 0.04 3 1 -0.30 -0.15 0.01 -0.11 -0.04 0.03 0.03 0.17 -0.01 4 1 -0.30 0.13 0.03 -0.02 0.12 0.03 -0.04 0.04 -0.02 5 6 0.06 -0.04 0.15 0.02 -0.07 0.10 0.11 -0.09 -0.01 6 1 0.19 -0.20 0.28 0.08 -0.14 0.15 0.36 -0.17 0.01 7 6 -0.03 -0.06 -0.03 0.12 0.07 0.11 -0.06 0.15 -0.08 8 1 -0.07 -0.15 0.00 0.17 0.10 0.11 -0.01 0.32 -0.15 9 6 0.02 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 10 1 -0.04 0.05 -0.02 -0.06 -0.19 0.04 0.06 0.10 0.00 11 6 0.06 0.00 -0.05 -0.07 -0.02 0.05 0.02 0.02 -0.02 12 6 -0.06 0.04 0.04 0.07 -0.02 -0.04 -0.03 0.00 0.02 13 1 -0.17 -0.09 0.06 0.15 0.08 -0.06 0.06 -0.05 0.04 14 6 0.02 -0.07 0.01 -0.02 0.06 -0.01 0.01 -0.01 0.00 15 1 -0.03 -0.06 -0.10 0.03 0.19 0.19 -0.05 -0.09 -0.19 16 6 0.08 0.02 0.01 -0.05 -0.06 0.04 -0.01 0.00 0.02 17 1 0.07 0.03 0.02 0.05 -0.19 0.09 -0.03 0.07 0.00 18 6 -0.04 0.01 -0.02 0.02 -0.02 -0.04 0.02 0.01 0.00 19 1 -0.03 0.05 -0.03 0.09 0.13 -0.03 -0.01 -0.18 0.12 20 1 -0.03 0.01 -0.02 -0.09 0.00 -0.01 0.02 0.11 -0.05 21 6 -0.01 0.00 0.02 -0.02 0.05 0.01 0.00 -0.01 0.00 22 1 -0.19 0.08 0.09 -0.13 0.12 0.06 0.20 0.01 -0.02 23 8 -0.06 -0.02 0.02 0.02 0.03 -0.04 0.01 0.01 0.00 24 1 0.09 0.09 -0.05 -0.20 0.01 0.03 0.19 -0.05 0.01 25 1 0.36 0.01 0.08 0.06 -0.09 0.07 0.03 -0.03 -0.03 26 8 -0.02 0.07 -0.08 -0.02 0.00 -0.08 0.01 -0.11 0.02 27 6 0.01 0.02 0.03 -0.04 -0.08 -0.08 0.01 -0.04 0.05 28 1 -0.02 0.00 -0.05 0.14 -0.01 0.18 0.18 0.00 0.06 29 1 0.03 -0.06 -0.01 -0.15 0.20 -0.02 -0.09 0.06 -0.06 30 1 0.09 -0.06 0.07 -0.30 0.19 -0.25 0.17 0.07 0.03 31 6 -0.03 0.01 -0.06 -0.02 0.04 -0.03 -0.07 0.04 -0.04 32 1 -0.09 -0.05 0.17 -0.14 -0.09 0.10 -0.25 -0.16 0.13 33 1 0.23 0.11 -0.03 0.20 0.02 -0.05 0.22 -0.01 -0.06 34 1 -0.06 -0.14 0.13 0.09 -0.07 0.06 0.05 -0.12 0.10 35 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 36 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.03 0.05 -0.09 0.08 -0.04 0.07 -0.10 0.03 -0.03 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.02 0.04 0.03 -0.05 0.06 0.01 0.06 -0.26 -0.10 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 43 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 44 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 1185.2599 1188.7848 1197.2713 Red. masses -- 2.0798 1.2678 1.6157 Frc consts -- 1.7215 1.0556 1.3646 IR Inten -- 107.3166 0.2339 123.3745 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.05 0.04 0.00 0.00 0.00 -0.04 -0.04 -0.01 2 6 0.01 -0.07 -0.06 0.00 0.00 0.00 0.00 0.05 0.03 3 1 -0.22 -0.14 -0.01 0.00 0.00 0.00 0.08 0.08 0.01 4 1 -0.02 0.03 0.03 0.00 0.00 0.00 0.02 0.00 -0.01 5 6 -0.04 0.09 -0.01 0.00 0.00 0.00 0.03 -0.05 0.02 6 1 -0.21 0.16 -0.04 0.00 0.00 0.00 0.11 -0.09 0.03 7 6 -0.03 0.16 0.01 0.00 0.00 0.00 -0.07 -0.07 0.02 8 1 -0.06 0.30 -0.06 0.00 0.00 0.00 -0.16 -0.10 0.02 9 6 0.02 -0.04 -0.02 0.00 0.00 0.00 0.05 -0.05 -0.06 10 1 -0.34 0.20 -0.15 -0.02 0.02 -0.01 -0.36 0.42 -0.26 11 6 0.05 0.01 0.02 0.00 0.00 0.00 0.07 0.01 0.06 12 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 13 1 -0.25 0.03 -0.03 -0.02 0.01 0.00 -0.34 0.11 -0.08 14 6 0.01 -0.02 0.02 0.00 0.00 0.00 0.01 0.04 0.01 15 1 -0.01 0.18 0.08 0.00 0.03 0.00 0.02 0.25 0.17 16 6 0.01 0.02 -0.03 0.00 0.00 0.00 -0.06 -0.03 0.01 17 1 0.01 0.01 -0.03 -0.02 0.00 0.00 -0.07 0.01 0.00 18 6 -0.03 -0.02 0.02 0.00 0.00 0.00 0.01 -0.01 0.01 19 1 0.00 0.19 -0.13 0.00 -0.01 0.01 0.01 -0.02 0.02 20 1 -0.01 -0.13 0.07 0.01 0.02 -0.01 0.01 0.06 -0.02 21 6 0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 22 1 -0.26 -0.03 0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 23 8 -0.02 -0.02 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 24 1 -0.06 0.06 0.00 -0.01 0.01 0.00 -0.19 0.07 0.02 25 1 -0.02 0.02 0.07 0.00 0.00 0.00 -0.04 0.00 -0.03 26 8 0.03 -0.13 0.02 0.00 0.00 0.00 0.00 0.06 -0.02 27 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.03 0.03 0.00 28 1 0.14 0.00 0.12 0.00 0.00 0.00 -0.09 0.01 -0.02 29 1 -0.08 0.11 -0.01 0.00 0.00 0.00 0.11 -0.08 0.07 30 1 -0.01 0.10 -0.06 0.00 0.00 0.00 0.00 -0.10 0.06 31 6 0.02 -0.03 -0.01 0.00 0.00 0.00 -0.02 0.02 0.00 32 1 0.12 0.08 -0.01 0.00 0.00 0.00 -0.08 -0.05 0.02 33 1 -0.05 0.06 0.03 0.00 0.00 0.00 0.05 -0.03 -0.02 34 1 -0.14 0.01 0.00 0.00 0.00 0.00 0.07 -0.02 0.01 35 8 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 36 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.20 -0.05 0.05 0.02 -0.01 0.00 0.26 -0.10 0.12 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.03 -0.23 -0.11 0.00 -0.01 -0.01 0.01 -0.21 -0.12 40 8 0.00 0.00 0.00 -0.04 -0.03 0.03 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.10 0.06 -0.07 0.00 -0.01 0.00 42 1 0.01 0.01 0.00 -0.21 -0.14 0.14 0.01 0.01 0.00 43 1 0.00 -0.01 -0.02 -0.01 0.33 0.57 -0.01 -0.02 -0.04 44 1 0.00 0.01 0.01 -0.24 -0.51 -0.36 0.01 0.03 0.01 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 1218.7312 1234.0814 1252.4647 Red. masses -- 1.2675 1.4422 1.3632 Frc consts -- 1.1092 1.2941 1.2599 IR Inten -- 1.5212 18.0689 7.6348 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 -0.04 -0.03 -0.01 0.02 -0.02 0.04 2 6 -0.01 -0.04 -0.02 0.00 0.03 0.02 0.03 0.03 0.01 3 1 -0.06 -0.05 0.00 0.14 0.04 0.00 -0.39 0.10 -0.01 4 1 0.00 -0.01 0.00 -0.02 0.00 0.00 0.11 0.00 0.00 5 6 -0.01 0.03 0.00 0.00 -0.02 0.00 0.02 -0.06 -0.04 6 1 -0.03 0.04 -0.01 0.05 -0.04 0.01 -0.05 0.02 -0.11 7 6 0.02 0.00 0.01 0.05 -0.01 -0.05 -0.03 -0.02 0.03 8 1 0.05 0.01 0.01 0.24 0.03 -0.04 -0.12 -0.02 0.02 9 6 -0.02 -0.01 -0.01 -0.10 -0.03 0.00 0.04 0.04 0.00 10 1 -0.05 -0.07 0.00 -0.18 -0.33 0.06 0.39 0.03 0.07 11 6 0.00 -0.01 0.02 0.04 -0.02 0.00 -0.04 -0.03 -0.03 12 6 0.00 0.01 -0.01 -0.05 0.03 0.01 -0.02 0.03 -0.03 13 1 0.01 0.02 -0.01 -0.18 -0.03 0.02 0.14 -0.01 -0.02 14 6 0.01 0.03 0.01 0.05 -0.04 0.04 0.03 -0.03 0.04 15 1 -0.10 0.10 -0.22 -0.13 0.27 -0.21 -0.15 0.07 -0.35 16 6 -0.01 -0.06 0.10 -0.02 0.02 -0.03 0.01 0.00 -0.01 17 1 -0.08 0.10 0.05 -0.08 0.13 -0.07 0.06 0.09 -0.02 18 6 -0.02 0.01 -0.01 -0.01 -0.02 0.03 -0.03 -0.03 0.01 19 1 -0.10 -0.36 0.19 0.01 0.14 -0.09 -0.01 0.14 -0.11 20 1 0.06 0.62 -0.34 0.02 -0.13 0.07 -0.01 0.02 -0.02 21 6 0.01 -0.01 -0.03 0.04 0.02 -0.01 0.05 0.04 -0.01 22 1 0.04 -0.27 -0.19 -0.15 0.02 0.02 -0.32 -0.19 -0.09 23 8 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 24 1 0.02 0.04 0.02 0.34 0.09 0.05 -0.22 0.05 -0.07 25 1 0.11 0.05 -0.01 -0.08 -0.01 -0.01 -0.24 -0.09 0.09 26 8 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.02 0.01 27 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.01 0.00 28 1 0.00 0.00 0.01 0.03 0.00 -0.03 -0.04 0.00 0.01 29 1 -0.01 0.01 0.00 -0.03 -0.01 -0.04 0.03 -0.01 0.03 30 1 -0.03 0.01 -0.02 0.02 0.02 -0.01 -0.01 -0.03 0.01 31 6 0.01 -0.02 0.00 0.00 0.01 0.00 -0.01 0.03 0.01 32 1 0.05 0.03 0.00 -0.02 -0.01 0.00 -0.07 -0.05 -0.03 33 1 -0.03 0.02 0.01 0.02 -0.01 -0.01 0.02 -0.07 -0.02 34 1 -0.06 0.00 0.00 0.03 0.00 0.00 0.09 0.02 -0.01 35 8 0.00 0.01 0.00 0.02 0.02 -0.01 0.00 -0.01 0.02 36 17 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.18 -0.03 0.01 0.47 -0.06 0.00 0.20 -0.02 -0.02 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.02 0.05 0.01 -0.05 0.27 0.11 0.03 -0.21 -0.09 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 44 1 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 1259.6619 1268.6209 1273.2927 Red. masses -- 1.3618 1.4194 1.4309 Frc consts -- 1.2731 1.3459 1.3668 IR Inten -- 2.4813 25.4830 13.5141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.05 -0.01 -0.01 -0.01 0.04 0.02 0.02 2 6 -0.02 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.02 -0.02 3 1 0.65 -0.09 0.01 0.03 0.03 0.00 -0.25 -0.03 0.00 4 1 -0.24 0.04 0.01 -0.02 0.00 0.00 0.18 -0.04 0.00 5 6 -0.01 0.06 0.06 0.01 -0.01 -0.01 0.00 0.01 -0.02 6 1 0.03 -0.07 0.21 0.01 -0.03 0.01 0.02 0.05 -0.08 7 6 0.00 0.03 0.02 0.03 0.02 -0.05 0.00 0.00 0.00 8 1 -0.15 -0.08 0.04 -0.12 -0.04 -0.06 -0.08 -0.02 -0.01 9 6 0.05 0.03 0.02 0.02 0.03 0.07 0.01 0.03 0.01 10 1 0.18 -0.02 0.05 0.10 -0.20 0.15 0.20 -0.13 0.09 11 6 -0.03 -0.02 -0.03 0.00 -0.02 -0.09 -0.01 -0.03 -0.04 12 6 0.00 0.01 -0.03 0.00 0.00 0.04 -0.03 0.02 -0.01 13 1 0.03 0.03 -0.03 -0.28 -0.04 0.03 -0.09 0.00 -0.01 14 6 0.02 0.00 0.03 -0.01 -0.03 -0.07 0.04 -0.02 0.03 15 1 -0.11 0.00 -0.27 0.21 0.27 0.65 -0.05 0.27 -0.02 16 6 0.01 -0.01 -0.02 -0.01 0.03 0.03 -0.06 0.00 0.01 17 1 -0.06 0.10 -0.06 -0.04 0.07 0.02 -0.22 -0.04 -0.02 18 6 -0.02 -0.01 0.02 -0.02 -0.03 0.00 0.06 0.05 0.01 19 1 -0.02 0.05 -0.04 -0.02 -0.04 0.02 0.04 -0.11 0.10 20 1 0.04 -0.01 0.01 -0.02 0.15 -0.09 0.03 -0.13 0.11 21 6 0.04 -0.01 -0.01 0.04 0.02 -0.01 -0.11 -0.05 0.00 22 1 -0.06 0.10 0.07 -0.17 -0.16 -0.08 0.47 0.37 0.17 23 8 0.01 -0.01 0.02 0.01 -0.01 0.00 0.01 0.00 -0.01 24 1 -0.37 0.03 -0.09 -0.28 0.02 -0.16 -0.20 0.06 -0.09 25 1 0.11 0.07 -0.10 -0.06 0.02 -0.02 0.18 0.06 -0.01 26 8 0.00 -0.02 -0.03 0.00 -0.01 0.01 0.00 0.00 0.01 27 6 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.01 28 1 0.02 0.00 0.02 0.06 0.00 -0.06 0.00 0.00 -0.02 29 1 -0.03 0.03 0.00 -0.07 -0.01 -0.07 -0.01 -0.01 -0.01 30 1 -0.01 0.02 -0.02 0.11 0.03 0.04 0.02 0.00 0.01 31 6 0.01 -0.02 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 32 1 0.06 0.05 0.06 -0.02 -0.01 -0.01 0.01 0.00 -0.02 33 1 -0.01 0.08 0.02 0.01 -0.02 -0.01 -0.02 0.00 0.00 34 1 -0.08 -0.03 0.02 0.02 0.00 0.00 -0.03 0.01 0.00 35 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 36 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 37 1 0.15 -0.02 0.01 0.07 0.00 -0.05 0.33 -0.05 0.02 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.01 -0.13 -0.05 0.03 0.05 0.05 0.01 -0.08 -0.03 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 44 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 45 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 76 77 78 A A A Frequencies -- 1287.7776 1297.4082 1319.0736 Red. masses -- 1.4195 1.3070 1.2058 Frc consts -- 1.3869 1.2962 1.2361 IR Inten -- 18.1986 43.0534 12.0795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.05 0.03 0.05 -0.02 0.00 0.01 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.09 0.01 -0.01 3 1 0.16 -0.03 0.01 -0.07 0.01 0.00 0.07 -0.03 0.02 4 1 0.01 0.00 0.00 0.17 -0.01 0.02 0.62 -0.08 0.02 5 6 -0.01 0.02 0.03 0.01 0.00 -0.01 -0.03 0.04 -0.01 6 1 0.06 0.02 0.00 0.04 0.04 -0.07 0.46 -0.01 -0.11 7 6 -0.06 -0.01 0.09 0.00 0.00 0.00 0.01 0.00 -0.01 8 1 0.18 0.07 0.10 0.01 0.02 -0.01 -0.03 -0.05 0.01 9 6 -0.02 0.02 -0.08 0.00 0.00 0.00 0.01 0.00 0.00 10 1 0.43 0.08 -0.02 -0.01 0.03 -0.01 -0.03 -0.01 0.00 11 6 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.05 0.02 0.03 0.01 -0.01 0.01 0.01 0.00 0.00 13 1 0.16 -0.09 0.06 0.01 0.01 0.00 -0.01 0.01 -0.01 14 6 0.02 -0.06 -0.04 -0.01 0.00 -0.02 0.00 0.01 0.00 15 1 0.10 0.26 0.34 0.02 -0.03 0.04 -0.01 -0.03 -0.03 16 6 -0.01 0.03 0.02 0.01 -0.01 0.01 0.00 0.00 -0.01 17 1 -0.08 0.07 -0.01 0.05 0.17 -0.03 0.08 0.00 0.00 18 6 0.00 -0.01 0.00 -0.03 -0.03 0.05 -0.01 -0.03 0.00 19 1 0.00 -0.03 0.03 -0.06 -0.02 -0.02 0.05 0.14 -0.05 20 1 0.00 0.03 -0.01 0.12 0.29 -0.16 -0.02 -0.02 0.00 21 6 0.01 0.00 0.00 0.08 -0.06 -0.07 0.01 0.05 0.03 22 1 -0.02 -0.03 -0.02 -0.22 0.68 0.43 0.01 -0.17 -0.10 23 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 24 1 0.49 0.07 0.08 0.03 -0.01 0.01 -0.05 0.00 -0.01 25 1 0.05 0.02 -0.02 -0.05 -0.17 0.16 0.37 -0.27 0.16 26 8 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 27 6 0.03 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.08 0.00 0.11 0.00 0.00 0.00 0.01 0.00 -0.01 29 1 0.09 0.04 0.12 0.00 -0.01 0.00 0.00 -0.01 -0.01 30 1 -0.14 -0.04 -0.05 0.00 -0.01 0.00 0.01 0.00 0.00 31 6 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.04 -0.02 32 1 0.04 0.03 0.02 0.01 0.00 -0.01 0.10 0.07 -0.01 33 1 0.00 0.04 0.01 0.00 0.00 0.00 0.00 0.08 0.03 34 1 -0.05 -0.01 0.01 -0.03 -0.01 0.01 -0.13 -0.02 0.00 35 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 17 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 37 1 0.07 0.01 -0.05 -0.08 0.01 -0.02 -0.01 0.00 0.00 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.05 -0.29 -0.13 0.00 0.02 0.01 0.00 0.01 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 79 80 81 A A A Frequencies -- 1330.6623 1336.7891 1348.9603 Red. masses -- 1.3494 1.4448 1.3527 Frc consts -- 1.4077 1.5212 1.4503 IR Inten -- 21.3281 15.4869 11.8478 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 2 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 3 1 -0.03 0.00 0.00 0.03 -0.01 0.01 0.03 -0.02 0.00 4 1 -0.10 0.02 0.00 0.11 -0.02 0.00 -0.05 0.01 0.00 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 6 1 -0.09 -0.01 0.03 0.09 0.01 -0.04 -0.01 0.08 -0.09 7 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 -0.02 0.02 8 1 0.01 0.02 -0.01 0.01 0.06 -0.02 0.37 0.33 -0.05 9 6 0.01 -0.02 0.03 0.03 -0.05 0.08 -0.02 -0.03 0.10 10 1 -0.07 0.23 -0.04 -0.09 0.48 -0.06 0.28 0.47 0.04 11 6 -0.02 0.00 0.02 -0.05 -0.01 0.01 -0.02 -0.03 -0.06 12 6 0.02 0.02 -0.01 -0.02 0.04 -0.03 -0.02 -0.01 0.02 13 1 0.20 -0.02 0.00 0.37 -0.08 0.02 -0.20 0.02 0.01 14 6 0.00 -0.07 -0.02 0.03 -0.09 0.00 -0.01 0.08 0.00 15 1 -0.07 0.27 0.00 -0.08 0.36 -0.01 0.10 -0.31 0.05 16 6 0.02 0.00 0.01 -0.02 0.04 0.02 0.00 -0.02 -0.02 17 1 -0.24 0.38 -0.13 -0.07 -0.10 0.05 0.06 -0.08 0.01 18 6 -0.01 -0.09 0.08 0.01 0.06 -0.05 0.00 -0.02 0.01 19 1 0.07 0.41 -0.24 -0.06 -0.30 0.18 0.02 0.08 -0.05 20 1 0.09 0.22 -0.10 -0.06 -0.19 0.10 0.02 0.06 -0.04 21 6 -0.06 0.04 0.00 0.04 -0.03 0.00 -0.01 0.01 0.00 22 1 0.36 -0.01 -0.10 -0.26 -0.01 0.06 0.07 0.00 -0.02 23 8 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 24 1 -0.04 -0.03 0.02 -0.08 -0.03 0.01 -0.03 0.01 -0.07 25 1 0.07 -0.06 0.01 -0.04 0.10 -0.04 0.04 -0.04 0.02 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 27 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 28 1 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.09 29 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 0.07 30 1 0.01 0.00 0.00 0.02 0.01 0.00 -0.01 -0.05 0.00 31 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 32 1 -0.02 -0.01 0.00 0.02 0.01 0.00 0.01 0.01 0.02 33 1 0.00 -0.02 0.00 0.00 0.02 0.01 0.01 0.01 0.00 34 1 0.03 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.01 0.01 35 8 0.00 0.00 -0.02 0.01 -0.01 -0.04 0.01 -0.01 -0.04 36 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.23 0.07 -0.08 -0.08 0.05 -0.03 0.35 -0.08 0.03 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.04 0.16 0.06 -0.08 0.32 0.11 -0.03 0.26 0.11 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 43 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.01 44 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 0.02 45 1 -0.01 -0.02 -0.01 0.00 -0.03 -0.03 0.00 0.03 0.03 82 83 84 A A A Frequencies -- 1365.1371 1368.9263 1372.7568 Red. masses -- 1.2818 1.2302 1.2145 Frc consts -- 1.4074 1.3583 1.3485 IR Inten -- 9.1728 58.2289 18.3814 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.01 0.00 0.00 0.03 -0.05 0.01 2 6 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.02 -0.01 3 1 -0.04 0.01 0.00 0.12 -0.08 0.03 -0.02 -0.03 0.02 4 1 0.07 -0.02 0.00 -0.07 0.02 -0.02 0.11 -0.03 -0.02 5 6 -0.01 0.01 -0.01 0.01 -0.04 0.05 -0.02 0.00 0.01 6 1 0.09 -0.08 0.07 -0.02 0.36 -0.42 0.16 0.01 -0.06 7 6 -0.07 0.00 -0.01 0.04 -0.07 0.05 0.02 0.00 0.00 8 1 0.48 -0.01 0.10 -0.25 0.58 -0.28 -0.11 -0.01 -0.02 9 6 -0.04 0.01 0.01 -0.02 0.02 -0.02 0.01 0.00 0.00 10 1 0.14 -0.04 0.06 0.03 -0.10 0.02 -0.02 0.03 -0.01 11 6 0.03 0.02 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.00 12 6 0.10 -0.02 0.00 0.04 -0.01 0.00 -0.02 0.00 0.00 13 1 -0.44 0.15 -0.07 -0.14 0.06 -0.03 0.10 -0.03 0.01 14 6 -0.01 -0.04 0.01 -0.01 -0.02 0.00 0.02 0.00 -0.01 15 1 -0.16 0.26 -0.16 -0.06 0.10 -0.06 0.02 0.03 0.02 16 6 -0.01 -0.03 0.01 0.00 -0.01 0.01 -0.04 0.00 -0.03 17 1 0.12 0.20 -0.02 -0.03 0.09 -0.02 0.62 0.13 0.06 18 6 0.01 0.03 -0.01 0.00 0.01 -0.01 0.01 -0.03 0.02 19 1 -0.03 -0.06 0.02 -0.01 -0.02 0.01 0.02 0.06 -0.06 20 1 -0.02 -0.09 0.06 -0.01 -0.06 0.03 0.02 0.15 -0.07 21 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 -0.03 22 1 -0.05 0.00 0.01 -0.03 -0.02 -0.01 0.06 0.08 0.00 23 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 0.06 24 1 -0.19 -0.06 -0.04 -0.02 -0.02 0.01 0.04 -0.01 0.01 25 1 -0.05 0.15 -0.08 0.07 0.04 -0.03 -0.08 0.55 -0.32 26 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 27 6 0.01 -0.01 -0.04 0.00 0.03 0.02 0.00 0.00 0.01 28 1 0.02 0.01 0.13 -0.09 0.00 -0.08 0.00 0.00 -0.03 29 1 0.08 0.02 0.11 -0.05 -0.04 -0.12 -0.02 0.00 -0.03 30 1 -0.01 -0.05 -0.01 -0.04 -0.03 0.04 0.00 0.01 0.00 31 6 0.00 -0.01 0.00 -0.02 -0.01 -0.02 0.00 -0.01 0.00 32 1 0.01 0.00 -0.01 0.05 0.07 0.05 0.04 0.03 -0.01 33 1 -0.01 0.01 0.01 0.07 0.02 -0.01 0.03 0.04 0.01 34 1 -0.02 0.01 -0.01 0.04 -0.06 0.03 0.00 0.00 -0.02 35 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 36 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.37 0.09 -0.10 -0.16 0.04 -0.04 0.07 -0.01 0.01 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.05 -0.02 0.02 0.02 -0.03 0.00 -0.01 0.01 0.00 40 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 41 6 0.01 -0.01 0.01 0.01 0.00 0.00 -0.02 0.02 -0.01 42 1 0.01 0.02 0.02 0.01 0.01 0.02 -0.01 -0.04 -0.07 43 1 -0.02 0.00 -0.01 -0.02 0.00 -0.01 0.06 -0.01 0.02 44 1 -0.01 0.01 -0.03 -0.01 0.01 -0.02 0.00 -0.03 0.03 45 1 0.00 -0.05 -0.05 0.00 -0.04 -0.03 0.01 0.12 0.11 85 86 87 A A A Frequencies -- 1378.5998 1388.6167 1400.6787 Red. masses -- 1.2841 1.3061 1.3791 Frc consts -- 1.4379 1.4839 1.5941 IR Inten -- 42.5609 7.8038 8.1338 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.05 0.06 -0.03 -0.04 -0.04 0.04 2 6 0.00 0.00 0.00 -0.02 -0.03 -0.01 -0.03 0.00 -0.03 3 1 -0.01 0.00 0.00 0.08 0.01 -0.04 -0.07 -0.08 0.02 4 1 0.02 -0.01 0.00 -0.01 0.03 0.04 0.27 -0.03 -0.01 5 6 -0.01 0.00 0.00 0.07 0.00 -0.02 0.06 0.00 -0.03 6 1 0.04 -0.01 0.00 -0.44 0.00 0.13 -0.34 -0.04 0.14 7 6 0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 8 1 -0.04 -0.03 0.00 0.00 0.07 -0.03 -0.11 -0.02 -0.01 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 10 1 -0.01 0.02 -0.01 0.02 0.01 0.00 0.04 0.07 -0.01 11 6 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 0.00 -0.01 12 6 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 13 1 0.04 -0.01 0.01 0.00 -0.02 0.00 0.01 0.07 0.00 14 6 0.00 0.02 0.00 0.02 -0.03 0.00 -0.01 0.04 -0.02 15 1 0.03 -0.09 0.01 -0.03 0.18 -0.01 0.06 -0.12 0.05 16 6 0.00 0.00 -0.01 -0.08 0.03 -0.03 0.04 -0.10 0.02 17 1 0.12 0.00 0.01 0.63 0.01 0.11 -0.16 0.44 -0.14 18 6 0.00 -0.01 0.01 0.02 -0.01 -0.01 -0.01 0.05 -0.01 19 1 0.01 0.04 -0.02 0.04 -0.05 0.06 -0.05 -0.01 -0.02 20 1 0.01 0.04 -0.02 0.00 0.01 -0.01 -0.03 -0.21 0.13 21 6 -0.01 0.00 -0.01 0.00 0.00 0.02 0.03 0.01 0.01 22 1 0.02 0.01 0.00 0.10 -0.04 -0.02 -0.14 -0.03 0.01 23 8 -0.01 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 0.00 24 1 0.03 0.01 0.00 -0.03 0.02 0.00 0.13 0.02 0.01 25 1 -0.02 0.11 -0.06 0.25 -0.34 0.18 0.36 0.29 -0.16 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 28 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 29 1 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 30 1 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.00 31 6 0.00 0.00 0.00 0.01 0.04 0.01 0.02 0.04 0.01 32 1 0.01 0.01 0.00 -0.12 -0.11 0.01 -0.13 -0.14 -0.02 33 1 0.01 0.01 0.00 -0.11 -0.13 -0.04 -0.14 -0.16 -0.05 34 1 0.00 0.00 -0.01 -0.03 -0.02 0.09 -0.09 -0.03 0.11 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.07 -0.02 0.01 -0.02 0.01 0.01 0.07 -0.01 -0.08 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.01 0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.00 40 8 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.08 -0.07 0.05 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.10 0.23 0.31 0.02 0.01 0.00 0.00 -0.01 -0.01 43 1 -0.24 0.02 -0.09 0.01 -0.01 -0.01 -0.01 0.01 0.01 44 1 -0.09 0.09 -0.24 -0.02 -0.01 -0.03 0.01 0.01 0.00 45 1 -0.04 -0.58 -0.53 0.00 -0.02 -0.02 0.00 0.01 0.01 88 89 90 A A A Frequencies -- 1407.4880 1414.2626 1417.1349 Red. masses -- 1.3969 1.2718 1.3128 Frc consts -- 1.6305 1.4988 1.5534 IR Inten -- 15.4373 20.0118 21.0853 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.03 -0.04 0.00 0.00 -0.02 -0.01 0.01 2 6 0.05 -0.01 0.02 0.00 0.00 -0.02 -0.02 0.00 0.00 3 1 -0.06 0.10 -0.04 0.00 -0.06 0.02 -0.02 -0.02 0.01 4 1 -0.26 0.05 0.03 -0.01 0.00 -0.02 0.12 -0.03 -0.01 5 6 -0.05 0.00 0.01 0.05 -0.02 0.01 0.06 0.02 -0.03 6 1 0.25 -0.02 -0.05 -0.19 0.20 -0.17 -0.21 -0.10 0.19 7 6 0.02 0.02 0.00 -0.02 0.01 -0.01 -0.01 0.00 -0.01 8 1 -0.14 -0.14 0.03 0.14 -0.11 0.08 0.00 -0.02 0.00 9 6 0.01 -0.01 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 10 1 0.05 0.11 -0.02 -0.12 -0.11 0.00 0.08 0.08 0.00 11 6 -0.03 -0.02 -0.01 0.01 0.01 0.01 0.00 0.00 -0.01 12 6 0.00 0.00 0.02 -0.03 0.00 -0.01 0.02 0.00 0.00 13 1 0.00 0.08 0.00 0.17 -0.06 0.02 -0.11 0.03 -0.01 14 6 0.00 0.03 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.01 15 1 0.04 0.02 0.05 0.04 -0.03 0.04 -0.02 0.01 -0.03 16 6 -0.03 -0.11 0.01 0.00 -0.01 0.00 0.01 0.03 0.00 17 1 0.25 0.53 -0.09 0.02 0.09 -0.02 -0.05 -0.12 0.02 18 6 0.02 0.06 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 19 1 -0.08 -0.11 -0.02 0.00 0.00 0.01 0.02 0.02 0.02 20 1 -0.08 -0.21 0.15 0.00 -0.04 0.02 0.03 0.03 -0.03 21 6 -0.01 -0.01 0.02 0.01 0.00 0.01 0.01 0.00 0.00 22 1 0.04 -0.04 -0.01 -0.02 -0.02 0.00 -0.02 0.01 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.12 0.06 0.01 -0.09 -0.02 -0.01 0.05 0.01 0.00 25 1 -0.13 -0.30 0.17 0.20 0.04 -0.03 0.11 0.06 -0.03 26 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 27 6 0.01 -0.01 0.02 -0.06 0.01 -0.06 0.08 -0.02 0.05 28 1 -0.05 -0.03 -0.08 0.29 0.10 0.24 -0.31 -0.11 -0.21 29 1 -0.05 0.05 -0.05 0.16 -0.12 0.25 -0.16 0.15 -0.25 30 1 -0.04 0.08 -0.04 0.27 -0.15 0.08 -0.30 0.15 -0.09 31 6 -0.02 -0.03 0.00 -0.09 -0.03 0.02 -0.09 -0.04 0.04 32 1 0.11 0.11 -0.01 0.18 0.25 -0.08 0.16 0.23 -0.17 33 1 0.14 0.14 0.05 0.34 0.09 0.04 0.37 0.09 0.06 34 1 0.09 0.05 -0.13 0.31 0.02 -0.16 0.30 0.09 -0.23 35 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 36 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.09 0.00 -0.10 0.03 -0.01 0.04 -0.02 0.01 -0.01 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.01 0.02 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 1427.8148 1431.0253 1438.1538 Red. masses -- 1.3953 1.3370 1.5280 Frc consts -- 1.6760 1.6132 1.8620 IR Inten -- 26.5784 8.9138 21.1766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.07 0.01 0.00 -0.13 -0.01 0.01 2 6 0.04 -0.01 -0.01 -0.05 0.01 0.02 0.13 -0.04 0.00 3 1 -0.09 0.01 -0.01 0.10 0.03 0.00 -0.39 0.22 -0.13 4 1 -0.12 0.05 0.01 0.16 -0.06 0.00 -0.17 0.18 0.13 5 6 -0.02 -0.03 0.03 0.02 0.05 -0.04 -0.06 0.03 -0.02 6 1 0.07 0.17 -0.23 0.00 -0.30 0.37 0.23 -0.27 0.23 7 6 -0.09 0.00 -0.04 -0.02 -0.07 0.02 0.02 -0.04 0.03 8 1 0.44 -0.01 0.07 0.10 0.48 -0.19 -0.10 0.27 -0.13 9 6 0.03 0.03 0.02 0.00 0.03 0.00 -0.01 0.00 0.00 10 1 -0.22 -0.21 0.03 -0.13 -0.18 0.03 0.01 -0.02 0.00 11 6 0.05 0.02 0.01 0.05 0.01 0.01 0.01 0.00 0.00 12 6 -0.06 0.01 -0.02 -0.05 0.01 -0.01 0.00 0.00 0.00 13 1 0.30 -0.17 0.04 0.24 -0.12 0.03 -0.01 -0.02 0.00 14 6 0.01 0.00 -0.02 0.00 0.01 -0.02 0.00 -0.01 0.00 15 1 0.06 -0.05 0.08 0.06 -0.05 0.07 -0.01 0.01 -0.01 16 6 0.00 -0.02 0.00 0.00 -0.04 0.01 0.00 0.03 -0.01 17 1 0.04 0.13 -0.03 0.00 0.18 -0.04 0.01 -0.08 0.01 18 6 0.00 0.01 0.00 0.01 0.02 0.00 -0.01 -0.01 -0.01 19 1 0.00 0.00 0.00 -0.06 -0.04 -0.06 0.06 0.04 0.08 20 1 0.00 -0.05 0.03 -0.07 -0.03 0.05 0.09 -0.02 -0.03 21 6 0.01 0.00 0.01 -0.02 0.00 0.00 0.03 0.01 0.01 22 1 -0.02 -0.02 0.00 0.01 0.01 0.00 -0.04 -0.02 0.01 23 8 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 24 1 -0.29 -0.07 -0.04 -0.20 -0.05 -0.02 -0.01 -0.01 0.00 25 1 0.20 0.03 -0.03 -0.30 -0.08 0.06 0.47 0.12 -0.08 26 8 0.01 0.01 0.01 0.00 -0.01 -0.03 0.00 -0.01 -0.02 27 6 0.08 -0.02 0.03 0.00 0.03 -0.01 -0.02 0.02 -0.01 28 1 -0.26 -0.08 -0.06 0.01 0.04 0.10 0.06 0.04 0.06 29 1 -0.10 0.13 -0.18 0.02 -0.09 -0.06 0.02 -0.08 0.00 30 1 -0.27 0.05 -0.06 -0.03 -0.17 0.08 0.04 -0.09 0.06 31 6 0.02 0.01 -0.02 -0.01 -0.01 0.03 0.01 -0.02 0.02 32 1 -0.02 -0.03 0.07 0.00 -0.01 -0.09 -0.02 -0.04 -0.05 33 1 -0.08 -0.05 -0.03 0.05 0.04 0.04 0.03 0.14 0.07 34 1 -0.05 -0.07 0.10 0.01 0.09 -0.10 -0.04 0.14 -0.16 35 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 36 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.03 -0.03 0.13 0.03 -0.02 0.09 -0.03 0.00 0.03 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 1464.3411 1471.4482 1483.6836 Red. masses -- 1.1170 1.1097 1.1138 Frc consts -- 1.4112 1.4156 1.4446 IR Inten -- 7.6592 19.9566 15.9777 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.00 0.00 0.00 0.02 0.00 0.00 2 6 -0.04 -0.08 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 1 0.15 0.53 -0.39 -0.01 -0.02 0.02 0.04 0.02 -0.01 4 1 0.15 0.48 0.47 -0.01 -0.02 -0.02 0.02 0.01 0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.04 0.05 -0.06 0.01 -0.01 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.00 0.00 8 1 0.01 -0.03 0.01 0.08 0.04 -0.01 0.02 0.01 0.00 9 6 0.00 0.00 0.00 0.04 0.02 0.01 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 -0.15 -0.08 0.00 0.01 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 -0.03 -0.05 0.05 0.00 0.00 0.00 13 1 0.00 0.03 0.00 0.20 0.64 -0.09 0.02 -0.02 0.01 14 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 15 1 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 0.01 0.01 16 6 0.01 0.00 0.00 -0.01 0.02 0.00 -0.01 -0.02 0.01 17 1 -0.04 -0.01 0.00 0.01 -0.09 0.03 0.03 0.07 -0.01 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.01 -0.03 19 1 -0.02 -0.01 -0.03 0.03 0.01 0.04 0.30 0.19 0.47 20 1 -0.03 0.02 0.01 0.04 0.01 -0.02 0.56 -0.18 -0.13 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 22 1 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 0.00 0.00 0.00 0.05 0.00 -0.02 0.00 0.00 25 1 -0.06 0.06 -0.03 0.00 -0.01 0.00 -0.09 -0.01 0.01 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 28 1 -0.01 0.00 0.00 -0.02 0.02 0.11 0.07 -0.01 -0.11 29 1 0.00 0.01 0.00 -0.03 -0.01 -0.09 0.04 -0.07 0.03 30 1 0.00 0.00 0.00 -0.06 -0.13 0.05 -0.03 0.09 -0.04 31 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.06 0.08 0.01 0.00 0.00 -0.01 0.01 0.01 0.05 33 1 0.00 -0.09 -0.04 0.00 -0.01 0.00 -0.03 0.02 0.01 34 1 0.07 -0.08 0.08 0.00 0.00 0.01 0.03 -0.01 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.01 0.00 -0.03 0.11 0.02 -0.64 0.00 0.00 0.01 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 41 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.04 42 1 -0.01 0.00 0.00 0.00 0.01 0.01 0.04 0.24 0.14 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.05 0.28 44 1 0.00 0.00 0.00 0.01 0.00 0.01 0.14 0.12 0.14 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 97 98 99 A A A Frequencies -- 1483.8471 1487.8487 1488.8274 Red. masses -- 1.0626 1.1187 1.0689 Frc consts -- 1.3785 1.4591 1.3960 IR Inten -- 8.4441 3.2644 13.4510 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 3 1 0.00 -0.02 0.01 0.01 0.00 0.00 0.05 0.04 -0.04 4 1 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.05 0.05 0.04 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 6 1 0.05 -0.01 0.01 0.01 -0.01 0.01 -0.12 0.06 -0.07 7 6 0.03 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 8 1 -0.10 -0.06 -0.02 0.00 0.01 0.00 -0.02 -0.03 -0.01 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 11 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.07 -0.10 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.01 0.02 0.00 -0.01 0.02 -0.01 -0.01 0.01 0.00 18 6 -0.01 0.00 -0.01 -0.04 0.00 -0.01 -0.01 0.00 0.00 19 1 0.06 0.03 0.09 0.16 0.10 0.25 0.03 0.02 0.05 20 1 0.11 -0.04 -0.02 0.30 -0.09 -0.07 0.06 -0.02 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.08 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 25 1 -0.02 -0.01 0.00 -0.04 0.00 0.00 -0.02 0.01 -0.01 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 27 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.01 -0.02 -0.02 28 1 -0.33 0.02 0.51 0.04 0.00 -0.02 -0.26 -0.03 0.16 29 1 -0.21 0.32 -0.15 0.01 -0.05 -0.02 -0.10 0.31 0.09 30 1 0.13 -0.40 0.19 -0.04 0.00 0.00 0.22 -0.03 0.03 31 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.02 -0.03 -0.01 32 1 0.06 0.07 -0.19 0.04 0.05 0.00 -0.20 -0.24 0.26 33 1 0.12 -0.24 -0.09 0.00 -0.06 -0.03 -0.15 0.50 0.20 34 1 -0.06 -0.09 0.15 0.03 -0.05 0.05 -0.02 0.27 -0.35 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 0.00 0.09 0.00 0.00 0.01 0.00 0.00 -0.01 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 40 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 41 6 0.00 0.00 -0.01 0.03 0.03 0.08 0.00 0.00 0.01 42 1 0.01 0.04 0.02 0.03 -0.46 -0.40 0.00 -0.05 -0.04 43 1 0.02 0.01 0.05 -0.22 -0.02 -0.36 -0.03 0.00 -0.04 44 1 0.02 0.02 0.02 -0.29 -0.02 -0.36 -0.03 0.00 -0.04 45 1 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 1490.6000 1493.5515 1498.0948 Red. masses -- 1.0615 1.1010 1.0450 Frc consts -- 1.3897 1.4471 1.3818 IR Inten -- 6.0400 6.0506 7.8457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 3 1 -0.05 -0.02 0.02 -0.07 -0.02 0.03 0.00 0.00 0.00 4 1 0.03 -0.04 -0.03 0.01 -0.05 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 -0.03 -0.02 0.02 -0.03 0.00 0.00 0.00 6 1 -0.03 -0.07 0.06 0.05 -0.11 0.11 0.00 0.00 0.00 7 6 0.01 0.02 0.00 0.01 -0.03 0.01 0.00 0.00 0.00 8 1 -0.02 -0.03 0.01 -0.04 0.10 -0.06 0.00 0.00 0.00 9 6 0.01 0.00 0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 10 1 -0.01 0.01 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 11 6 -0.03 -0.01 -0.01 0.04 0.01 0.01 0.00 0.00 0.00 12 6 0.02 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 13 1 -0.07 -0.06 0.01 0.09 0.07 -0.01 0.00 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 16 6 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 -0.01 0.00 0.04 0.02 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 0.03 0.01 0.05 20 1 -0.03 0.01 0.01 -0.02 0.01 0.00 0.06 -0.02 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.08 0.02 0.01 -0.10 -0.02 -0.01 0.00 0.00 0.00 25 1 0.02 0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 27 6 0.01 0.02 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 28 1 0.09 0.05 0.15 -0.25 -0.07 -0.10 0.00 0.00 0.00 29 1 -0.04 -0.18 -0.26 -0.01 0.36 0.34 0.00 0.00 0.00 30 1 -0.23 -0.25 0.09 0.39 0.27 -0.09 0.00 0.00 0.00 31 6 -0.01 -0.01 -0.04 -0.02 0.01 -0.02 0.00 0.00 0.00 32 1 0.11 0.18 0.55 0.17 0.23 0.23 0.00 0.00 0.00 33 1 -0.36 0.13 0.04 -0.16 -0.15 -0.06 0.00 0.00 0.00 34 1 0.42 -0.17 0.04 0.28 -0.23 0.18 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 0.01 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.03 42 1 0.00 0.01 0.02 0.00 0.00 0.00 -0.52 -0.32 0.38 43 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.38 0.08 -0.31 44 1 0.01 0.00 0.01 0.00 0.00 0.00 0.28 -0.10 0.37 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 103 104 105 A A A Frequencies -- 1516.6163 1524.3285 3022.9751 Red. masses -- 1.0483 2.3374 1.0833 Frc consts -- 1.4207 3.2000 5.8329 IR Inten -- 16.0307 12.1416 34.5317 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 -0.04 -0.07 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.05 4 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 -0.05 0.06 -0.01 -0.01 -0.01 7 6 0.00 0.00 0.00 -0.08 -0.06 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.19 0.22 -0.07 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.21 0.09 0.04 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 -0.50 -0.23 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.21 -0.05 -0.05 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.07 0.02 -0.01 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 -0.23 -0.11 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 -0.03 0.04 -0.06 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 18 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.04 0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.08 -0.03 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.46 0.14 0.04 0.00 0.00 0.01 25 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.49 0.87 26 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.05 -0.04 -0.14 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.06 0.09 0.21 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.17 0.19 -0.07 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 36 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.01 0.03 0.01 0.11 0.00 0.00 0.00 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.04 -0.06 -0.04 0.00 0.00 0.00 40 8 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 -0.02 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.01 0.18 0.16 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.47 -0.32 -0.38 -0.01 0.01 0.01 0.00 0.01 0.00 44 1 -0.10 -0.65 0.08 0.00 0.01 0.00 -0.01 0.00 0.01 45 1 -0.01 -0.08 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 3023.7036 3033.4016 3048.8791 Red. masses -- 1.0351 1.0847 1.0845 Frc consts -- 5.5761 5.8806 5.9394 IR Inten -- 63.5679 30.3973 41.7283 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 -0.03 -0.06 0.00 0.00 -0.01 4 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 -0.06 -0.05 0.00 -0.01 -0.01 6 1 0.00 0.00 0.00 0.19 0.72 0.61 0.05 0.18 0.16 7 6 0.00 0.00 0.00 0.00 0.01 0.02 0.01 -0.03 -0.07 8 1 0.00 0.00 0.00 0.04 -0.09 -0.22 -0.17 0.37 0.87 9 6 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 0.01 0.01 -0.01 -0.05 11 6 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.01 0.00 0.00 0.00 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 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 25 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 30 1 0.00 0.00 0.00 0.00 0.01 0.02 0.01 -0.03 -0.06 31 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.03 -0.03 0.01 0.02 -0.02 0.00 33 1 0.00 0.00 0.00 -0.01 0.02 -0.04 0.00 0.01 -0.03 34 1 0.00 0.00 0.00 -0.01 -0.04 -0.04 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.24 -0.18 0.19 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.29 0.66 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.44 0.08 0.31 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 3053.7793 3063.3023 3073.6085 Red. masses -- 1.0355 1.0356 1.0843 Frc consts -- 5.6895 5.7257 6.0352 IR Inten -- 21.2817 15.4784 21.9556 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 4 1 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 -0.02 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.02 0.01 0.00 0.01 0.01 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 1 0.00 0.01 0.02 0.01 -0.01 -0.02 0.00 0.00 0.00 9 6 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 6 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.08 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.22 0.95 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 -0.08 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.03 -0.01 0.04 0.00 0.00 0.00 28 1 0.00 -0.01 0.00 -0.08 0.57 -0.07 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.41 -0.20 0.22 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.10 -0.28 -0.56 0.00 0.00 0.00 31 6 0.04 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.41 0.37 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.03 -0.19 0.51 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.12 -0.48 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.01 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 113 114 A A A Frequencies -- 3081.0263 3085.5235 3088.7524 Red. masses -- 1.0613 1.0602 1.1034 Frc consts -- 5.9359 5.9468 6.2020 IR Inten -- 15.6575 4.0691 62.7340 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 6 0.01 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 -0.32 -0.52 0.00 0.00 0.01 0.00 0.00 0.00 4 1 -0.09 -0.49 0.61 0.00 0.00 -0.01 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 -0.01 -0.03 -0.03 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 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 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 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.04 -0.05 0.00 0.00 0.00 13 1 0.00 0.00 0.01 -0.04 0.16 0.73 0.00 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.03 0.01 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.01 -0.03 -0.01 0.01 0.05 0.00 0.00 -0.01 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 0.00 0.00 0.03 -0.02 -0.01 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.02 0.03 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 25 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.01 0.00 -0.12 -0.63 -0.09 0.00 0.01 0.00 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.04 -0.06 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 -0.06 0.06 43 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.22 -0.53 0.19 44 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.63 0.14 0.44 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 3107.1198 3133.8668 3135.5986 Red. masses -- 1.0665 1.1032 1.1031 Frc consts -- 6.0666 6.3838 6.3903 IR Inten -- 6.7745 7.2159 35.2361 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 6 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 3 1 0.00 0.00 0.00 0.02 0.29 0.46 -0.02 -0.26 -0.41 4 1 0.00 0.00 0.00 -0.05 -0.27 0.31 0.04 0.24 -0.28 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 6 1 0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.02 -0.07 -0.05 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 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 6 0.00 0.00 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 1 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.05 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.31 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.25 0.39 0.78 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.03 -0.05 0.00 0.00 -0.01 0.00 0.00 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.01 0.01 0.00 0.02 0.04 0.00 -0.02 -0.04 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.01 0.04 0.06 -0.03 0.06 0.02 32 1 0.00 0.00 0.00 0.20 -0.17 0.03 0.46 -0.40 0.04 33 1 0.00 0.00 0.00 -0.02 0.14 -0.35 0.00 -0.01 0.05 34 1 0.00 0.00 0.00 -0.11 -0.42 -0.34 -0.10 -0.37 -0.31 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 3138.5777 3140.4277 3142.0000 Red. masses -- 1.1022 1.1026 1.1051 Frc consts -- 6.3970 6.4071 6.4278 IR Inten -- 34.6176 43.5880 3.3297 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 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.01 0.16 0.24 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.03 -0.16 0.19 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 0.01 0.03 0.03 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 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 0.01 11 6 0.00 0.00 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 -0.01 -0.07 -0.06 13 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 0.13 0.63 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 25 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.04 0.04 -0.07 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.37 -0.33 0.01 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.03 -0.26 0.70 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.03 0.16 0.11 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.02 0.00 0.00 0.00 0.00 0.14 0.73 0.09 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 -0.07 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.64 -0.46 0.49 0.00 0.00 0.00 -0.02 0.01 -0.01 43 1 -0.09 -0.15 0.06 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.25 -0.04 -0.19 0.00 0.00 0.00 -0.01 0.00 0.00 45 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 3144.4251 3155.0838 3165.8308 Red. masses -- 1.1030 1.1033 1.0910 Frc consts -- 6.4255 6.4709 6.4424 IR Inten -- 22.9291 18.6172 2.3031 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.03 0.07 0.01 -0.01 -0.03 -0.01 0.02 0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.08 10 1 0.00 0.00 -0.01 0.00 0.01 0.03 -0.17 0.23 0.95 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 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 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.02 -0.08 -0.05 -0.06 -0.05 0.06 0.00 0.00 0.00 28 1 -0.10 0.68 -0.10 -0.07 0.40 -0.05 0.00 0.00 0.00 29 1 -0.07 -0.05 0.03 0.70 0.33 -0.36 -0.02 -0.01 0.01 30 1 -0.10 0.30 0.63 0.03 -0.14 -0.26 0.00 0.01 0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 3176.5157 3177.3663 3183.6295 Red. masses -- 1.0879 1.0890 1.1003 Frc consts -- 6.4675 6.4774 6.5705 IR Inten -- 20.9898 4.3294 3.1349 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 -0.01 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 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 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.08 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.90 0.21 -0.37 0.00 0.00 0.00 0.04 0.01 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.01 -0.03 0.00 0.00 -0.01 0.01 -0.01 -0.05 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.04 0.06 19 1 -0.04 0.02 0.02 0.02 -0.01 -0.01 0.74 -0.37 -0.40 20 1 0.01 0.01 0.02 0.02 0.02 0.04 -0.11 -0.16 -0.32 21 6 0.00 0.00 0.00 -0.01 0.05 -0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.14 -0.51 0.84 0.00 0.00 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 3235.0860 3820.5905 3915.5749 Red. masses -- 1.0911 1.0669 1.0666 Frc consts -- 6.7283 9.1755 9.6351 IR Inten -- 2.6458 293.1079 75.6338 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 -0.01 -0.09 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 1 -0.01 0.01 0.04 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 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 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.16 0.08 0.98 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 -0.02 -0.03 0.05 0.00 0.00 0.00 36 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.37 0.48 -0.79 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.04 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.71 0.44 -0.55 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 8 and mass 15.99491 Atom 36 has atomic number 17 and mass 34.96885 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 35 and mass 78.91834 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 8 and mass 15.99491 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Molecular mass: 371.06247 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6580.947729443.32321********** X 0.99819 -0.04906 -0.03492 Y 0.04625 0.99594 -0.07720 Z 0.03857 0.07545 0.99640 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01316 0.00917 0.00718 Rotational constants (GHZ): 0.27424 0.19111 0.14953 1 imaginary frequencies ignored. Zero-point vibrational energy 1015428.0 (Joules/Mol) 242.69313 (Kcal/Mol) Warning -- explicit consideration of 35 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.53 37.47 58.63 79.22 91.99 (Kelvin) 103.89 129.51 132.98 153.73 159.83 191.67 198.57 211.70 234.58 270.39 303.28 319.82 340.20 357.82 378.69 395.84 431.37 447.94 479.69 494.80 505.73 578.12 600.90 656.01 715.21 730.59 738.65 766.51 808.74 838.25 931.74 967.01 1032.58 1075.44 1129.39 1181.68 1226.19 1261.75 1303.86 1324.39 1335.82 1351.06 1374.22 1403.75 1431.11 1452.71 1468.27 1506.44 1527.11 1530.37 1542.51 1574.60 1580.86 1590.17 1603.67 1626.20 1647.22 1655.62 1679.83 1687.00 1705.32 1710.39 1722.60 1753.48 1775.57 1802.02 1812.37 1825.26 1831.98 1852.82 1866.68 1897.85 1914.52 1923.34 1940.85 1964.13 1969.58 1975.09 1983.50 1997.91 2015.26 2025.06 2034.81 2038.94 2054.30 2058.92 2069.18 2106.86 2117.08 2134.69 2134.92 2140.68 2142.09 2144.64 2148.88 2155.42 2182.07 2193.17 4349.38 4350.43 4364.38 4386.65 4393.70 4407.40 4422.23 4432.90 4439.37 4444.02 4470.45 4508.93 4511.42 4515.71 4518.37 4520.63 4524.12 4539.46 4554.92 4570.29 4571.52 4580.53 4654.56 5496.97 5633.63 Zero-point correction= 0.386756 (Hartree/Particle) Thermal correction to Energy= 0.409553 Thermal correction to Enthalpy= 0.410498 Thermal correction to Gibbs Free Energy= 0.332246 Sum of electronic and zero-point Energies= -3883.335784 Sum of electronic and thermal Energies= -3883.312987 Sum of electronic and thermal Enthalpies= -3883.312043 Sum of electronic and thermal Free Energies= -3883.390295 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 256.999 82.913 164.695 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.626 Rotational 0.889 2.981 34.971 Vibrational 255.221 76.951 86.097 Vibration 1 0.593 1.986 6.796 Vibration 2 0.593 1.985 6.110 Vibration 3 0.594 1.981 5.222 Vibration 4 0.596 1.976 4.627 Vibration 5 0.597 1.972 4.332 Vibration 6 0.598 1.967 4.092 Vibration 7 0.602 1.956 3.660 Vibration 8 0.602 1.955 3.608 Vibration 9 0.606 1.944 3.325 Vibration 10 0.607 1.940 3.250 Vibration 11 0.613 1.920 2.899 Vibration 12 0.614 1.915 2.831 Vibration 13 0.617 1.906 2.709 Vibration 14 0.623 1.888 2.514 Vibration 15 0.633 1.856 2.248 Vibration 16 0.643 1.824 2.037 Vibration 17 0.648 1.807 1.940 Vibration 18 0.655 1.785 1.829 Vibration 19 0.662 1.765 1.740 Vibration 20 0.670 1.740 1.640 Vibration 21 0.677 1.719 1.564 Vibration 22 0.692 1.674 1.418 Vibration 23 0.700 1.652 1.355 Vibration 24 0.715 1.609 1.244 Vibration 25 0.723 1.588 1.194 Vibration 26 0.728 1.572 1.159 Vibration 27 0.767 1.466 0.956 Vibration 28 0.781 1.432 0.900 Vibration 29 0.814 1.348 0.778 Vibration 30 0.853 1.256 0.665 Vibration 31 0.863 1.233 0.639 Vibration 32 0.868 1.220 0.625 Vibration 33 0.888 1.178 0.581 Vibration 34 0.918 1.113 0.520 Vibration 35 0.939 1.069 0.481 Q Log10(Q) Ln(Q) Total Bot 0.150597-152 -152.822184 -351.886083 Total V=0 0.118277D+26 25.072901 57.732488 Vib (Bot) 0.546755-168 -168.262208 -387.438051 Vib (Bot) 1 0.112360D+02 1.050611 2.419122 Vib (Bot) 2 0.795252D+01 0.900505 2.073489 Vib (Bot) 3 0.507735D+01 0.705637 1.624789 Vib (Bot) 4 0.375249D+01 0.574319 1.322419 Vib (Bot) 5 0.322825D+01 0.508967 1.171940 Vib (Bot) 6 0.285546D+01 0.455677 1.049234 Vib (Bot) 7 0.228407D+01 0.358709 0.825958 Vib (Bot) 8 0.222366D+01 0.347069 0.799155 Vib (Bot) 9 0.191806D+01 0.282863 0.651316 Vib (Bot) 10 0.184333D+01 0.265602 0.611572 Vib (Bot) 11 0.152904D+01 0.184418 0.424639 Vib (Bot) 12 0.147408D+01 0.168520 0.388032 Vib (Bot) 13 0.137922D+01 0.139635 0.321522 Vib (Bot) 14 0.123882D+01 0.093009 0.214161 Vib (Bot) 15 0.106576D+01 0.027660 0.063689 Vib (Bot) 16 0.941955D+00 -0.025970 -0.059798 Vib (Bot) 17 0.889012D+00 -0.051092 -0.117645 Vib (Bot) 18 0.830603D+00 -0.080606 -0.185603 Vib (Bot) 19 0.785269D+00 -0.104981 -0.241729 Vib (Bot) 20 0.736785D+00 -0.132659 -0.305459 Vib (Bot) 21 0.700611D+00 -0.154523 -0.355803 Vib (Bot) 22 0.634379D+00 -0.197651 -0.455108 Vib (Bot) 23 0.606888D+00 -0.216892 -0.499412 Vib (Bot) 24 0.559249D+00 -0.252394 -0.581160 Vib (Bot) 25 0.538601D+00 -0.268733 -0.618780 Vib (Bot) 26 0.524382D+00 -0.280352 -0.645534 Vib (Bot) 27 0.442987D+00 -0.353609 -0.814214 Vib (Bot) 28 0.421184D+00 -0.375528 -0.864686 Vib (Bot) 29 0.374289D+00 -0.426793 -0.982726 Vib (Bot) 30 0.331476D+00 -0.479548 -1.104199 Vib (Bot) 31 0.321425D+00 -0.492920 -1.134990 Vib (Bot) 32 0.316308D+00 -0.499889 -1.151038 Vib (Bot) 33 0.299424D+00 -0.523714 -1.205896 Vib (Bot) 34 0.275936D+00 -0.559191 -1.287585 Vib (Bot) 35 0.260864D+00 -0.583586 -1.343756 Vib (V=0) 0.429415D+10 9.632877 22.180520 Vib (V=0) 1 0.117471D+02 1.069931 2.463607 Vib (V=0) 2 0.846822D+01 0.927792 2.136320 Vib (V=0) 3 0.560191D+01 0.748336 1.723107 Vib (V=0) 4 0.428565D+01 0.632017 1.455273 Vib (V=0) 5 0.376674D+01 0.575966 1.326210 Vib (V=0) 6 0.339891D+01 0.531339 1.223454 Vib (V=0) 7 0.283816D+01 0.453036 1.043154 Vib (V=0) 8 0.277918D+01 0.443917 1.022157 Vib (V=0) 9 0.248216D+01 0.394830 0.909130 Vib (V=0) 10 0.240994D+01 0.382005 0.879600 Vib (V=0) 11 0.210871D+01 0.324017 0.746078 Vib (V=0) 12 0.205657D+01 0.313143 0.721038 Vib (V=0) 13 0.196706D+01 0.293817 0.676539 Vib (V=0) 14 0.183592D+01 0.263854 0.607545 Vib (V=0) 15 0.167722D+01 0.224590 0.517138 Vib (V=0) 16 0.156643D+01 0.194912 0.448801 Vib (V=0) 17 0.151997D+01 0.181835 0.418692 Vib (V=0) 18 0.146949D+01 0.167165 0.384912 Vib (V=0) 19 0.143094D+01 0.155621 0.358331 Vib (V=0) 20 0.139042D+01 0.143147 0.329608 Vib (V=0) 21 0.136073D+01 0.133772 0.308021 Vib (V=0) 22 0.130774D+01 0.116520 0.268297 Vib (V=0) 23 0.128633D+01 0.109352 0.251792 Vib (V=0) 24 0.125017D+01 0.096970 0.223282 Vib (V=0) 25 0.123491D+01 0.091635 0.210997 Vib (V=0) 26 0.122455D+01 0.087978 0.202576 Vib (V=0) 27 0.116801D+01 0.067447 0.155302 Vib (V=0) 28 0.115376D+01 0.062114 0.143022 Vib (V=0) 29 0.112457D+01 0.050988 0.117404 Vib (V=0) 30 0.109990D+01 0.041352 0.095217 Vib (V=0) 31 0.109440D+01 0.039177 0.090209 Vib (V=0) 32 0.109165D+01 0.038084 0.087691 Vib (V=0) 33 0.108280D+01 0.034548 0.079549 Vib (V=0) 34 0.107109D+01 0.029825 0.068674 Vib (V=0) 35 0.106396D+01 0.026925 0.061997 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.280948D+09 8.448626 19.453680 Rotational 0.980387D+07 6.991398 16.098288 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001528 0.000002863 -0.000003390 2 6 -0.000002156 0.000000907 -0.000004896 3 1 -0.000001245 -0.000000584 -0.000002734 4 1 -0.000001274 0.000001295 -0.000002618 5 6 -0.000001218 -0.000000600 -0.000002151 6 1 -0.000000186 0.000000843 -0.000000221 7 6 0.000001711 -0.000004283 0.000002868 8 1 0.000000709 -0.000001461 0.000002752 9 6 0.000002278 -0.000004760 0.000004402 10 1 0.000000663 -0.000002767 0.000001141 11 6 0.000002845 -0.000000961 0.000004807 12 6 0.000002742 -0.000001102 0.000005243 13 1 0.000000822 -0.000001561 0.000002605 14 6 0.000001661 0.000002787 0.000003189 15 1 0.000000505 0.000001322 0.000001600 16 6 0.000000093 0.000001385 -0.000000781 17 1 -0.000000938 -0.000000662 0.000000323 18 6 -0.000001061 0.000004564 -0.000003448 19 1 -0.000001399 0.000002178 -0.000001707 20 1 -0.000000377 0.000003325 -0.000001318 21 6 -0.000002672 0.000004586 -0.000005850 22 1 -0.000001295 0.000002876 -0.000003031 23 8 -0.000000446 0.000000611 -0.000001161 24 1 0.000001150 0.000000620 0.000002050 25 1 -0.000000412 0.000002369 -0.000000946 26 8 -0.000000524 -0.000004443 -0.000000973 27 6 0.000000648 -0.000009169 0.000003883 28 1 0.000000855 -0.000004008 0.000002700 29 1 -0.000000461 -0.000003388 0.000001394 30 1 0.000000209 -0.000003916 -0.000000534 31 6 -0.000001566 -0.000001082 -0.000003810 32 1 -0.000000524 -0.000001113 -0.000000764 33 1 -0.000000885 0.000000536 -0.000001994 34 1 -0.000001121 -0.000001500 -0.000002216 35 8 0.000004114 -0.000004667 0.000009750 36 17 -0.000007187 0.000001377 -0.000015381 37 1 0.000001301 0.000000665 0.000003244 38 35 0.000006203 0.000018509 0.000010904 39 1 0.000001817 -0.000002420 0.000003868 40 8 0.000022299 0.000016961 0.000013973 41 6 -0.000003176 0.000001444 -0.000006380 42 1 0.000003774 0.000002695 0.000001878 43 1 0.000003170 -0.000007076 -0.000004085 44 1 -0.000007405 -0.000001603 0.000002143 45 1 -0.000020515 -0.000011594 -0.000014326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022299 RMS 0.000005135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- -0.03295 0.00008 0.00012 0.00025 0.00068 Eigenvalues --- 0.00086 0.00107 0.00129 0.00162 0.00194 Eigenvalues --- 0.00197 0.00232 0.00245 0.00259 0.00393 Eigenvalues --- 0.00515 0.00612 0.00750 0.00808 0.00925 Eigenvalues --- 0.01087 0.01209 0.01425 0.01621 0.01832 Eigenvalues --- 0.02040 0.02318 0.02360 0.02518 0.02855 Eigenvalues --- 0.03203 0.03289 0.03581 0.04030 0.04187 Eigenvalues --- 0.04402 0.04563 0.04919 0.04973 0.04993 Eigenvalues --- 0.05210 0.05281 0.05404 0.05592 0.05877 Eigenvalues --- 0.06000 0.06154 0.06285 0.06432 0.06501 Eigenvalues --- 0.06764 0.07220 0.07493 0.07840 0.08819 Eigenvalues --- 0.09005 0.09492 0.09546 0.09772 0.10373 Eigenvalues --- 0.10503 0.10765 0.10847 0.11338 0.11561 Eigenvalues --- 0.12574 0.12969 0.13615 0.13670 0.13876 Eigenvalues --- 0.14006 0.14731 0.15763 0.16835 0.17424 Eigenvalues --- 0.17572 0.18366 0.18843 0.19289 0.19407 Eigenvalues --- 0.21096 0.22469 0.24352 0.25705 0.25909 Eigenvalues --- 0.27251 0.30533 0.31918 0.34767 0.36133 Eigenvalues --- 0.36882 0.40019 0.43898 0.45188 0.48174 Eigenvalues --- 0.51272 0.52794 0.56118 0.58355 0.60002 Eigenvalues --- 0.63962 0.66949 0.67675 0.69240 0.72321 Eigenvalues --- 0.74548 0.75143 0.75978 0.76753 0.78474 Eigenvalues --- 0.80066 0.81312 0.82477 0.83360 0.84230 Eigenvalues --- 0.84796 0.85867 0.86184 0.86925 0.87158 Eigenvalues --- 0.87981 0.89496 0.91470 0.93490 0.93789 Eigenvalues --- 0.94812 1.09509 1.10316 1.14959 Eigenvectors required to have negative eigenvalues: Y11 X35 Z35 X11 Y9 1 0.62746 -0.43216 -0.21920 0.21432 -0.19257 Y23 X37 Y24 Y12 X39 1 -0.18382 -0.18298 0.18085 0.13880 -0.13155 Angle between quadratic step and forces= 88.70 degrees. Linear search not attempted -- option 19 set. TrRot= -0.000009 0.000039 -0.000022 0.000002 0.000001 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.64905 0.00000 0.00000 -0.00007 -0.00009 -0.64914 Y1 2.66507 0.00000 0.00000 0.00008 0.00011 2.66518 Z1 1.74376 0.00000 0.00000 -0.00004 -0.00007 1.74369 X2 -3.20500 0.00000 0.00000 -0.00013 -0.00015 -3.20516 Y2 3.90020 0.00000 0.00000 -0.00001 0.00001 3.90021 Z2 1.44103 0.00000 0.00000 0.00011 0.00009 1.44113 X3 -3.28321 0.00000 0.00000 -0.00025 -0.00028 -3.28349 Y3 4.99549 0.00000 0.00000 0.00005 0.00007 4.99556 Z3 -0.30132 0.00000 0.00000 0.00016 0.00014 -0.30118 X4 -3.42325 0.00000 0.00000 -0.00011 -0.00014 -3.42340 Y4 5.21923 0.00000 0.00000 -0.00008 -0.00006 5.21917 Z4 3.01141 0.00000 0.00000 0.00017 0.00015 3.01157 X5 -5.40334 0.00000 0.00000 -0.00004 -0.00006 -5.40340 Y5 2.04136 0.00000 0.00000 -0.00012 -0.00010 2.04126 Z5 1.45653 0.00000 0.00000 0.00014 0.00012 1.45665 X6 -4.99819 0.00000 0.00000 0.00010 0.00009 -4.99809 Y6 0.51922 0.00000 0.00000 -0.00016 -0.00015 0.51907 Z6 2.79846 0.00000 0.00000 0.00004 0.00002 2.79848 X7 -6.11640 0.00000 0.00000 -0.00007 -0.00007 -6.11646 Y7 -1.60675 0.00000 0.00000 -0.00001 0.00000 -1.60675 Z7 -1.21599 0.00000 0.00000 0.00002 0.00000 -1.21599 X8 -6.46542 0.00000 0.00000 -0.00001 -0.00001 -6.46542 Y8 -2.42859 0.00000 0.00000 -0.00008 -0.00007 -2.42866 Z8 0.64977 0.00000 0.00000 0.00000 -0.00002 0.64976 X9 -3.75262 0.00000 0.00000 -0.00006 -0.00006 -3.75267 Y9 -2.82630 0.00000 0.00000 0.00007 0.00009 -2.82621 Z9 -2.29580 0.00000 0.00000 -0.00006 -0.00008 -2.29588 X10 -3.39165 0.00000 0.00000 -0.00012 -0.00012 -3.39177 Y10 -2.33233 0.00000 0.00000 0.00009 0.00012 -2.33222 Z10 -4.25517 0.00000 0.00000 -0.00007 -0.00009 -4.25526 X11 -1.53768 0.00000 0.00000 0.00000 0.00000 -1.53768 Y11 -3.21251 0.00000 0.00000 0.00012 0.00015 -3.21236 Z11 -0.71846 0.00000 0.00000 -0.00012 -0.00014 -0.71860 X12 1.03878 0.00000 0.00000 -0.00002 -0.00001 1.03877 Y12 -3.78793 0.00000 0.00000 0.00019 0.00023 -3.78770 Z12 -1.69534 0.00001 0.00000 -0.00019 -0.00021 -1.69555 X13 1.16353 0.00000 0.00000 -0.00008 -0.00007 1.16345 Y13 -3.37331 0.00000 0.00000 0.00021 0.00025 -3.37306 Z13 -3.71007 0.00000 0.00000 -0.00019 -0.00021 -3.71028 X14 3.06207 0.00000 0.00000 -0.00002 -0.00002 3.06205 Y14 -2.26618 0.00000 0.00000 0.00023 0.00028 -2.26590 Z14 -0.30637 0.00000 0.00000 -0.00023 -0.00026 -0.30662 X15 4.91395 0.00000 0.00000 -0.00002 -0.00002 4.91393 Y15 -2.67009 0.00000 0.00000 0.00028 0.00034 -2.66975 Z15 -1.08692 0.00000 0.00000 -0.00027 -0.00029 -1.08722 X16 2.46135 0.00000 0.00000 -0.00010 -0.00011 2.46124 Y16 0.52396 0.00000 0.00000 0.00021 0.00026 0.52422 Z16 -0.59943 0.00000 0.00000 -0.00020 -0.00022 -0.59965 X17 2.83650 0.00000 0.00000 -0.00017 -0.00019 2.83631 Y17 0.96605 0.00000 0.00000 0.00023 0.00028 0.96633 Z17 -2.58176 0.00000 0.00000 -0.00021 -0.00024 -2.58199 X18 3.76914 0.00000 0.00000 -0.00008 -0.00010 3.76904 Y18 2.43535 0.00000 0.00000 0.00024 0.00029 2.43564 Z18 1.11594 0.00000 0.00000 -0.00024 -0.00026 1.11568 X19 5.42536 0.00000 0.00000 -0.00016 -0.00018 5.42518 Y19 3.26483 0.00000 0.00000 0.00031 0.00038 3.26520 Z19 0.23779 0.00000 0.00000 -0.00031 -0.00033 0.23746 X20 4.34109 0.00000 0.00000 0.00004 0.00002 4.34111 Y20 1.56846 0.00000 0.00000 0.00023 0.00029 1.56874 Z20 2.89249 0.00000 0.00000 -0.00028 -0.00030 2.89219 X21 1.69141 0.00000 0.00000 -0.00013 -0.00015 1.69126 Y21 4.34222 0.00000 0.00000 0.00016 0.00020 4.34242 Z21 1.66559 -0.00001 0.00000 -0.00010 -0.00012 1.66546 X22 1.96502 0.00000 0.00000 -0.00008 -0.00012 1.96491 Y22 5.38213 0.00000 0.00000 0.00012 0.00017 5.38230 Z22 3.40948 0.00000 0.00000 -0.00009 -0.00011 3.40937 X23 -0.19513 0.00000 0.00000 -0.00009 -0.00010 -0.19524 Y23 0.84151 0.00000 0.00000 0.00015 0.00019 0.84170 Z23 -0.21026 0.00000 0.00000 -0.00012 -0.00014 -0.21040 X24 -1.86354 0.00000 0.00000 0.00006 0.00006 -1.86348 Y24 -3.36767 0.00000 0.00000 0.00010 0.00013 -3.36754 Z24 1.29414 0.00000 0.00000 -0.00011 -0.00013 1.29400 X25 -0.58733 0.00000 0.00000 0.00005 0.00004 -0.58729 Y25 1.69040 0.00000 0.00000 0.00002 0.00006 1.69046 Z25 3.57269 0.00000 0.00000 -0.00008 -0.00010 3.57259 X26 -5.61917 0.00000 0.00000 -0.00013 -0.00014 -5.61931 Y26 0.99319 0.00000 0.00000 0.00000 0.00001 0.99320 Z26 -1.02409 0.00000 0.00000 0.00010 0.00008 -1.02401 X27 -8.37606 0.00000 0.00000 -0.00010 -0.00010 -8.37615 Y27 -2.08245 -0.00001 0.00000 -0.00001 -0.00001 -2.08246 Z27 -2.91078 0.00000 0.00000 0.00005 0.00003 -2.91075 X28 -8.67897 0.00000 0.00000 -0.00005 -0.00005 -8.67902 Y28 -4.10233 0.00000 0.00000 -0.00001 -0.00001 -4.10234 Z28 -3.17717 0.00000 0.00000 -0.00001 -0.00002 -3.17719 X29 -10.06291 0.00000 0.00000 -0.00010 -0.00010 -10.06301 Y29 -1.27618 0.00000 0.00000 -0.00008 -0.00009 -1.27626 Z29 -2.05383 0.00000 0.00000 0.00011 0.00010 -2.05374 X30 -8.08471 0.00000 0.00000 -0.00016 -0.00017 -8.08488 Y30 -1.20531 0.00000 0.00000 0.00005 0.00006 -1.20525 Z30 -4.75197 0.00000 0.00000 0.00006 0.00005 -4.75192 X31 -7.88297 0.00000 0.00000 -0.00006 -0.00008 -7.88305 Y31 3.28847 0.00000 0.00000 -0.00028 -0.00028 3.28820 Z31 2.18124 0.00000 0.00000 0.00035 0.00033 2.18157 X32 -9.42614 0.00000 0.00000 0.00000 -0.00002 -9.42616 Y32 1.92814 0.00000 0.00000 -0.00035 -0.00036 1.92778 Z32 2.07980 0.00000 0.00000 0.00035 0.00033 2.08013 X33 -7.78881 0.00000 0.00000 0.00001 -0.00002 -7.78883 Y33 4.02222 0.00000 0.00000 -0.00040 -0.00040 4.02182 Z33 4.10376 0.00000 0.00000 0.00039 0.00037 4.10413 X34 -8.29733 0.00000 0.00000 -0.00021 -0.00024 -8.29757 Y34 4.84829 0.00000 0.00000 -0.00022 -0.00022 4.84807 Z34 0.89883 0.00000 0.00000 0.00047 0.00045 0.89928 X35 -3.76053 0.00000 0.00000 0.00002 0.00004 -3.76050 Y35 -5.55609 0.00000 0.00000 0.00007 0.00009 -5.55600 Z35 -1.86918 0.00001 0.00000 -0.00008 -0.00010 -1.86928 X36 1.53966 -0.00001 0.00000 -0.00031 -0.00035 1.53931 Y36 6.68868 0.00000 0.00000 0.00021 0.00026 6.68894 Z36 -0.81041 -0.00002 0.00000 -0.00003 -0.00006 -0.81046 X37 1.40813 0.00000 0.00000 0.00004 0.00005 1.40818 Y37 -5.79509 0.00000 0.00000 0.00020 0.00024 -5.79485 Z37 -1.42001 0.00000 0.00000 -0.00022 -0.00024 -1.42025 X38 3.24171 0.00001 0.00000 0.00010 0.00011 3.24182 Y38 -3.38397 0.00002 0.00000 0.00022 0.00027 -3.38370 Z38 3.23127 0.00001 0.00000 -0.00025 -0.00027 3.23100 X39 -3.07310 0.00000 0.00000 0.00001 0.00003 -3.07307 Y39 -6.43164 0.00000 0.00000 0.00009 0.00012 -6.43152 Z39 -3.31418 0.00000 0.00000 -0.00010 -0.00012 -3.31430 X40 8.21509 0.00002 0.00000 0.00049 0.00048 8.21557 Y40 -0.12138 0.00002 0.00000 -0.00046 -0.00039 -0.12176 Z40 -2.79155 0.00001 0.00000 0.00046 0.00044 -2.79112 X41 7.59236 0.00000 0.00000 0.00052 0.00050 7.59286 Y41 1.43866 0.00000 0.00000 -0.00066 -0.00059 1.43807 Z41 -4.87724 -0.00001 0.00000 0.00031 0.00028 -4.87696 X42 6.17658 0.00000 0.00000 0.00016 0.00015 6.17673 Y42 0.43606 0.00000 0.00000 -0.00051 -0.00045 0.43561 Z42 -5.98279 0.00000 0.00000 0.00066 0.00064 -5.98215 X43 6.79641 0.00000 0.00000 0.00100 0.00097 6.79738 Y43 3.24828 -0.00001 0.00000 -0.00042 -0.00035 3.24793 Z43 -4.27125 0.00000 0.00000 0.00014 0.00012 -4.27114 X44 9.22980 -0.00001 0.00000 0.00040 0.00038 9.23018 Y44 1.80106 0.00000 0.00000 -0.00118 -0.00110 1.79995 Z44 -6.08022 0.00000 0.00000 0.00002 -0.00001 -6.08022 X45 9.49820 -0.00002 0.00000 0.00041 0.00040 9.49860 Y45 0.69552 -0.00001 0.00000 -0.00040 -0.00032 0.69521 Z45 -1.81396 -0.00001 0.00000 0.00042 0.00040 -1.81357 Item Value Threshold Converged? 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