Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/ax3-run/10017964/Gau-1124592.inp" -scrdir="/home/rzepa/ax3-run/10017964/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1124593. 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 3-Jun-2016 ****************************************** %nprocshared=64 Will use up to 64 processors via shared memory. %mem=500000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.413038.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 -0.90624 1.34929 1.04248 C -2.21642 1.75913 0.40693 H -2.05267 2.06853 -0.62587 H -2.57129 2.63498 0.95368 C -3.32489 0.70346 0.43259 H -3.3184 0.18437 1.39696 C -2.42594 -1.42248 -0.34162 H -2.17476 -1.48568 0.72215 C -1.11607 -1.31037 -1.06466 H -1.02924 -0.55167 -1.82981 C 0.00935 -2.19625 -0.8516 C 1.41836 -1.71047 -1.06046 H 1.49611 -1.15791 -2.00159 C 1.88576 -0.75735 0.03896 H 2.92689 -0.51207 -0.14594 C 1.09167 0.53588 0.071 H 1.19082 0.95548 -0.93609 C 1.46105 1.58948 1.09829 H 2.33768 2.16833 0.82336 H 1.63094 1.13067 2.07285 C 0.18658 2.41581 1.16414 H 0.0838 2.99392 2.07476 O -0.28873 0.27103 0.3222 H -0.09963 -2.86922 -0.0077 H -1.09756 0.98562 2.05707 O -3.18008 -0.27069 -0.6082 C -3.22918 -2.66023 -0.72356 H -2.67726 -3.57463 -0.51658 H -4.13918 -2.65579 -0.12779 H -3.48993 -2.63223 -1.77961 C -4.68368 1.34192 0.22128 H -5.46107 0.58 0.20855 H -4.89803 2.04697 1.0235 H -4.70677 1.88156 -0.72664 O -0.65951 -2.81533 -1.98903 Cl 0.16246 3.62745 -0.1788 H 2.0828 -2.57086 -1.11845 Br 1.89859 -1.66461 1.78385 H -0.25013 -2.5307 -2.81677 O 3.05548 0.73159 -2.64609 C 3.6138 1.91269 -2.0933 H 2.78519 2.55466 -1.79794 H 4.22374 1.69776 -1.21186 H 4.22291 2.4515 -2.82233 H 3.77008 0.16519 -2.93663 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 -0.906243 1.349294 1.042475 2 2 C 0 -2.216415 1.759132 0.406933 3 3 H 0 -2.052668 2.068527 -0.625865 4 4 H 0 -2.571292 2.634984 0.953680 5 5 C 0 -3.324891 0.703464 0.432594 6 6 H 0 -3.318396 0.184366 1.396960 7 7 C 0 -2.425935 -1.422481 -0.341618 8 8 H 0 -2.174757 -1.485684 0.722151 9 9 C 0 -1.116069 -1.310366 -1.064662 10 10 H 0 -1.029236 -0.551674 -1.829808 11 11 C 0 0.009348 -2.196252 -0.851597 12 12 C 0 1.418360 -1.710467 -1.060464 13 13 H 0 1.496113 -1.157909 -2.001592 14 14 C 0 1.885757 -0.757345 0.038959 15 15 H 0 2.926888 -0.512071 -0.145937 16 16 C 0 1.091668 0.535884 0.071002 17 17 H 0 1.190824 0.955484 -0.936087 18 18 C 0 1.461053 1.589477 1.098287 19 19 H 0 2.337681 2.168335 0.823357 20 20 H 0 1.630936 1.130673 2.072850 21 21 C 0 0.186583 2.415810 1.164143 22 22 H 0 0.083796 2.993917 2.074763 23 23 O 0 -0.288731 0.271032 0.322201 24 24 H 0 -0.099626 -2.869224 -0.007701 25 25 H 0 -1.097561 0.985621 2.057070 26 26 O 0 -3.180081 -0.270691 -0.608203 27 27 C 0 -3.229175 -2.660231 -0.723564 28 28 H 0 -2.677261 -3.574634 -0.516581 29 29 H 0 -4.139178 -2.655791 -0.127786 30 30 H 0 -3.489928 -2.632232 -1.779606 31 31 C 0 -4.683684 1.341919 0.221280 32 32 H 0 -5.461065 0.580001 0.208546 33 33 H 0 -4.898032 2.046967 1.023502 34 34 H 0 -4.706767 1.881556 -0.726641 35 35 O 0 -0.659505 -2.815329 -1.989030 36 36 Cl 0 0.162463 3.627452 -0.178801 37 37 H 0 2.082804 -2.570862 -1.118449 38 38 Br 0 1.898593 -1.664612 1.783845 39 39 H 0 -0.250125 -2.530695 -2.816771 40 40 O 0 3.055484 0.731586 -2.646094 41 41 C 0 3.613801 1.912691 -2.093303 42 42 H 0 2.785194 2.554662 -1.797942 43 43 H 0 4.223742 1.697763 -1.211864 44 44 H 0 4.222907 2.451501 -2.822331 45 45 H 0 3.770076 0.165191 -2.936629 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906243 1.349294 1.042475 2 6 0 -2.216415 1.759132 0.406933 3 1 0 -2.052668 2.068527 -0.625865 4 1 0 -2.571292 2.634984 0.953680 5 6 0 -3.324891 0.703464 0.432594 6 1 0 -3.318396 0.184366 1.396960 7 6 0 -2.425935 -1.422481 -0.341618 8 1 0 -2.174757 -1.485684 0.722151 9 6 0 -1.116069 -1.310366 -1.064662 10 1 0 -1.029236 -0.551674 -1.829808 11 6 0 0.009348 -2.196252 -0.851597 12 6 0 1.418360 -1.710467 -1.060464 13 1 0 1.496113 -1.157909 -2.001592 14 6 0 1.885757 -0.757345 0.038959 15 1 0 2.926888 -0.512071 -0.145937 16 6 0 1.091668 0.535884 0.071002 17 1 0 1.190824 0.955484 -0.936087 18 6 0 1.461053 1.589477 1.098287 19 1 0 2.337681 2.168335 0.823357 20 1 0 1.630936 1.130673 2.072850 21 6 0 0.186583 2.415810 1.164143 22 1 0 0.083796 2.993917 2.074763 23 8 0 -0.288731 0.271032 0.322201 24 1 0 -0.099626 -2.869224 -0.007701 25 1 0 -1.097561 0.985621 2.057070 26 8 0 -3.180081 -0.270691 -0.608203 27 6 0 -3.229175 -2.660231 -0.723564 28 1 0 -2.677261 -3.574634 -0.516581 29 1 0 -4.139178 -2.655791 -0.127786 30 1 0 -3.489928 -2.632232 -1.779606 31 6 0 -4.683684 1.341919 0.221280 32 1 0 -5.461065 0.580001 0.208546 33 1 0 -4.898032 2.046967 1.023502 34 1 0 -4.706767 1.881556 -0.726641 35 8 0 -0.659505 -2.815329 -1.989030 36 17 0 0.162463 3.627452 -0.178801 37 1 0 2.082804 -2.570862 -1.118449 38 35 0 1.898593 -1.664612 1.783845 39 1 0 -0.250125 -2.530695 -2.816771 40 8 0 3.055484 0.731586 -2.646094 41 6 0 3.613801 1.912691 -2.093303 42 1 0 2.785194 2.554662 -1.797942 43 1 0 4.223742 1.697763 -1.211864 44 1 0 4.222907 2.451501 -2.822331 45 1 0 3.770076 0.165191 -2.936629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512756 0.000000 3 H 2.148242 1.090509 0.000000 4 H 2.105534 1.091781 1.756362 0.000000 5 C 2.576608 1.530951 2.145293 2.137805 0.000000 6 H 2.702073 2.162037 3.040387 2.600037 1.095220 7 C 3.450785 3.275193 3.522394 4.261684 2.434578 8 H 3.122313 3.260357 3.803218 4.146173 2.489783 9 C 3.399683 3.577453 3.533649 4.664458 3.343080 10 H 3.446566 3.428152 3.059795 4.503391 3.458882 11 C 4.122707 4.709881 4.742489 5.767111 4.601592 12 C 4.380442 5.234784 5.149535 6.233542 5.527632 13 H 4.617762 5.300282 4.989625 6.297893 5.712447 14 C 3.638714 4.826580 4.892723 5.675376 5.425842 15 H 4.423788 5.649566 5.629014 6.429860 6.395073 16 C 2.365807 3.542965 3.566717 4.313075 4.434504 17 H 2.909894 3.749511 3.443159 4.532710 4.725303 18 C 2.380104 3.745734 3.943149 4.168189 4.912578 19 H 3.352892 4.591367 4.624432 4.932825 5.862019 20 H 2.747134 4.239381 4.661713 4.601545 5.237668 21 C 1.531838 2.603650 2.887729 2.774564 3.974637 22 H 2.179583 3.097954 3.565700 2.904333 4.422900 23 O 1.436233 2.436716 2.690965 3.346210 3.068787 24 H 4.421470 5.106309 5.345829 6.109803 4.833249 25 H 1.094652 2.138482 3.046811 2.471791 2.771197 26 O 3.243367 2.465631 2.596789 3.354557 1.432901 27 C 4.958951 4.672737 4.873896 5.593323 3.558133 28 H 5.460057 5.432708 5.678673 6.382182 4.429727 29 H 5.278455 4.845048 5.188525 5.623178 3.501669 30 H 5.521967 5.068221 5.049155 6.004857 4.005987 31 C 3.865679 2.509173 2.857947 2.582756 1.516112 32 H 4.694002 3.457956 3.811708 3.623392 2.151437 33 H 4.052343 2.766600 3.288917 2.400908 2.151498 34 H 4.225761 2.738947 2.662584 2.819820 2.154369 35 O 5.157033 5.393543 5.258438 6.482313 5.034923 36 Cl 2.797079 3.081033 2.745345 3.121045 4.591857 37 H 5.382529 6.289588 6.234477 7.283897 6.509233 38 Br 4.183344 5.527314 5.946048 6.257441 5.892236 39 H 5.511677 5.714996 5.403894 6.803555 5.520176 40 O 5.448154 6.178167 5.653490 6.945639 7.084370 41 C 5.530038 6.345564 5.855470 6.932618 7.482502 42 H 4.811194 5.523625 5.001500 6.022443 6.762793 43 H 5.614287 6.640775 6.314601 7.193084 7.789399 44 H 6.516116 7.236877 6.659878 7.775157 8.403536 45 H 6.253265 7.039753 6.547264 7.838835 7.872735 6 7 8 9 10 6 H 0.000000 7 C 2.530039 0.000000 8 H 2.133622 1.094847 0.000000 9 C 3.625472 1.500370 2.084288 0.000000 10 H 4.024182 2.218960 2.949083 1.081019 0.000000 11 C 4.668750 2.605648 2.784224 1.448017 2.177198 12 C 5.662701 3.921515 4.017304 2.565819 2.815212 13 H 6.044117 4.267080 4.582739 2.779312 2.602771 14 C 5.460238 4.379262 4.181507 3.245731 3.468685 15 H 6.470636 5.433217 5.265765 4.222183 4.299757 16 C 4.618484 4.047095 3.896186 3.093942 3.048622 17 H 5.135250 4.369102 4.476180 3.236103 2.828238 18 C 4.990659 5.123855 4.776736 4.441733 4.399978 19 H 6.021325 6.078089 5.807254 5.253034 5.076797 20 H 5.084114 5.367164 4.811758 4.832048 5.013736 21 C 4.161541 4.881090 4.581805 4.533085 4.387245 22 H 4.464068 5.625142 5.195907 5.461000 5.390337 23 O 3.215818 2.806472 2.608276 2.260243 2.419987 24 H 4.653812 2.759761 2.598660 2.140178 3.091163 25 H 2.451502 3.649279 3.008273 3.875192 4.180402 26 O 2.060798 1.402292 2.063183 2.355722 2.489459 27 C 3.549129 1.524173 2.140432 2.530553 3.241839 28 H 4.266471 2.173831 2.480056 2.804393 3.684948 29 H 3.326413 2.121787 2.439363 3.439054 4.122612 30 H 4.248908 2.159488 3.050088 2.809570 3.222770 31 C 2.141533 3.613335 3.813257 4.627757 4.598657 32 H 2.481912 3.677585 3.915439 4.906479 5.007662 33 H 2.470628 4.473465 4.470644 5.471321 5.464604 34 H 3.052492 4.033249 4.455152 4.816195 4.545527 35 O 5.247171 2.788237 3.378527 1.824231 2.299171 36 Cl 5.143369 5.676983 5.693722 5.177011 4.648770 37 H 6.564414 4.717094 4.763638 3.438682 3.777293 38 Br 5.548457 4.824703 4.213240 4.162652 4.782186 39 H 5.877191 3.476876 4.161757 2.304115 2.344703 40 O 7.567832 6.324284 6.604300 4.906358 4.358671 41 C 7.951377 7.118299 7.278952 5.815313 5.263109 42 H 7.285569 6.715237 6.875782 5.540397 4.919371 43 H 8.122818 7.396719 7.403752 6.130586 5.747660 44 H 8.933844 8.085096 8.306316 6.763557 6.131001 45 H 8.308237 6.902560 7.173082 5.436538 4.977182 11 12 13 14 15 11 C 0.000000 12 C 1.504968 0.000000 13 H 2.147351 1.094115 0.000000 14 C 2.526748 1.528278 2.115685 0.000000 15 H 3.441869 2.132644 2.430572 1.085495 0.000000 16 C 3.080125 2.536343 2.707057 1.517908 2.124454 17 H 3.366967 2.678533 2.386406 2.089840 2.406652 18 C 4.499026 3.943559 4.142295 2.609621 2.848380 19 H 5.222665 4.408972 4.444375 3.062535 2.910545 20 H 4.717030 4.234964 4.675132 2.786801 3.049773 21 C 5.036441 4.846887 4.950577 3.771226 4.218776 22 H 5.958773 5.808781 5.987401 4.632875 5.030570 23 O 2.748480 2.958422 3.259993 2.422021 3.342545 24 H 1.084863 2.180667 3.074180 2.898958 3.838628 25 H 4.450832 4.828847 5.272059 4.001361 4.826232 26 O 3.733562 4.839747 4.959383 5.130143 6.129194 27 C 3.274095 4.755537 5.120417 5.510440 6.545636 28 H 3.038098 4.532664 5.046075 5.391370 6.397121 29 H 4.236195 5.713996 6.124647 6.319157 7.384115 30 H 3.646397 5.045603 5.204182 5.976652 6.952660 31 C 5.974468 6.942252 7.027104 6.899109 7.841743 32 H 6.225504 7.360918 7.503823 7.469474 8.466170 33 H 6.753020 7.639243 7.765791 7.406300 8.315386 34 H 6.235854 7.108533 7.024213 7.142221 8.021182 35 O 1.457523 2.529917 2.719170 3.850506 4.643727 36 Cl 5.864437 5.554096 5.291585 4.716313 4.977828 37 H 2.123856 1.088636 1.766517 2.160385 2.428349 38 Br 3.285946 2.884930 3.840348 1.966704 2.471801 39 H 2.010246 2.557583 2.366095 3.982707 4.615367 40 O 4.590359 3.340362 2.533222 3.285527 2.795354 41 C 5.605116 4.360504 3.731166 3.829069 3.184895 42 H 5.583196 4.539101 3.935275 3.892632 3.486266 43 H 5.749284 4.416913 4.027219 3.613625 2.775139 44 H 6.575673 5.318988 4.597484 4.893459 4.198275 45 H 4.905797 3.545230 2.792095 3.640859 2.992927 16 17 18 19 20 16 C 0.000000 17 H 1.095502 0.000000 18 C 1.517174 2.147941 0.000000 19 H 2.187117 2.425269 1.085882 0.000000 20 H 2.156845 3.045996 1.090474 1.771289 0.000000 21 C 2.355474 2.748094 1.520341 2.191940 2.136231 22 H 3.327580 3.800781 2.196086 2.706954 2.421843 23 O 1.427848 2.059332 2.324296 3.278560 2.736581 24 H 3.608343 4.141926 4.851695 5.657572 4.829360 25 H 2.989892 3.767838 2.798287 3.836893 2.732395 26 O 4.399968 4.551464 5.283224 6.200315 5.683111 27 C 5.432879 5.714451 6.586152 7.529801 6.768424 28 H 5.607712 5.971602 6.811863 7.741238 6.885175 29 H 6.130910 6.488727 7.133593 8.131824 7.243916 30 H 5.869645 5.957572 7.114584 7.986356 7.431293 31 C 5.833264 5.999890 6.211942 7.095423 6.583871 32 H 6.554325 6.760089 7.051695 7.982558 7.353594 33 H 6.250371 6.488874 6.375959 7.239498 6.675938 34 H 6.005740 5.973530 6.438764 7.218655 6.969035 35 O 4.305922 4.330293 5.781921 6.459841 6.108676 36 Cl 3.237841 2.961490 2.733246 2.804446 3.668821 37 H 3.471169 3.641978 4.754883 5.127920 4.908150 38 Br 2.902954 3.842378 3.354180 3.975779 2.822903 39 H 4.420809 4.215062 5.935624 6.482913 6.391588 40 O 3.358196 2.539923 4.159156 3.823163 4.945406 41 C 3.597356 2.850651 3.863294 3.193860 4.679758 42 H 3.230549 2.417060 3.327623 2.687141 4.282883 43 H 3.578491 3.134585 3.602912 2.814390 4.222982 44 H 4.673930 3.871629 4.872594 4.114037 5.694357 45 H 4.044395 3.358463 4.862173 4.494645 5.531994 21 22 23 24 25 21 C 0.000000 22 H 1.083514 0.000000 23 O 2.352629 3.259502 0.000000 24 H 5.420952 6.224687 3.163195 0.000000 25 H 2.119383 2.330058 2.043187 4.485419 0.000000 26 O 4.657566 5.339369 3.085291 4.074577 3.608170 27 C 6.402893 7.125714 4.281605 3.217175 5.056475 28 H 6.849223 7.581844 4.604104 2.720435 5.469466 29 H 6.789877 7.389447 4.857440 4.046969 5.223496 30 H 6.903993 7.699430 4.805642 3.832748 5.790714 31 C 5.075602 5.375255 4.524665 6.228944 4.044422 32 H 6.014922 6.328921 5.182800 6.378789 4.756231 33 H 5.099915 5.178849 4.989131 6.946727 4.079007 34 H 5.273079 5.659921 4.817977 6.656766 4.645225 35 O 6.166294 7.128411 3.873614 2.059620 5.568666 36 Cl 1.808910 2.342244 3.423468 6.504211 3.683212 37 H 5.802825 6.720074 3.971903 2.466938 5.731249 38 Br 4.468205 5.007995 3.266115 2.941701 4.009405 39 H 6.364456 7.386470 4.207649 2.833395 6.069345 40 O 5.058173 6.019598 4.495182 5.466413 6.279496 41 C 4.754988 5.568012 4.874368 6.403592 6.346809 42 H 3.942842 4.742187 4.377098 6.398882 5.691994 43 H 4.739162 5.442526 4.975071 6.403038 6.285646 44 H 5.673197 6.434904 5.915860 7.410570 7.366460 45 H 5.892626 6.834062 5.206255 5.723713 7.021682 26 27 28 29 30 26 O 0.000000 27 C 2.392827 0.000000 28 H 3.343241 1.087926 0.000000 29 H 2.615219 1.087693 1.769925 0.000000 30 H 2.654254 1.088118 1.773071 1.774990 0.000000 31 C 2.355711 4.361827 5.361219 4.049694 4.606786 32 H 2.567809 4.043422 5.053352 3.511532 4.261053 33 H 3.314416 5.291034 6.237474 4.900740 5.633389 34 H 2.641394 4.776098 5.825206 4.611757 4.792047 35 O 3.838642 2.868565 2.610745 3.949406 2.844060 36 Cl 5.152912 7.164840 7.749075 7.614845 7.422006 37 H 5.766203 5.327386 4.901839 6.300927 5.612151 38 Br 5.784275 5.794166 5.466131 6.410261 6.532276 39 H 4.309296 3.643218 3.503095 4.729802 3.403284 40 O 6.636251 7.395775 7.479487 8.341424 7.410026 41 C 7.288999 8.343508 8.495543 9.211024 8.439058 42 H 6.706907 8.032561 8.309547 8.825257 8.141337 43 H 7.684778 8.647342 8.712372 9.490368 8.864079 44 H 8.192492 9.277292 9.446857 10.162159 9.296206 45 H 7.342768 7.865760 7.836522 8.854594 7.865872 31 32 33 34 35 31 C 0.000000 32 H 1.088578 0.000000 33 H 1.089311 1.770070 0.000000 34 H 1.091006 1.771323 1.768317 0.000000 35 O 6.193722 6.277944 7.119156 6.327297 0.000000 36 Cl 5.372976 6.407891 5.436182 5.201700 6.742551 37 H 7.930327 8.282440 8.639697 8.128703 2.887548 38 Br 7.403189 7.853943 7.781263 7.906240 4.701340 39 H 6.624450 6.781067 7.570055 6.610466 0.966314 40 O 8.275812 8.983516 8.857459 8.078321 5.178174 41 C 8.633153 9.456625 9.065528 8.432116 6.373868 42 H 7.831484 8.713557 8.200626 7.598042 6.382732 43 H 9.028996 9.852027 9.398168 8.945569 6.694631 44 H 9.477452 10.318335 9.906846 9.189985 7.229926 45 H 9.100722 9.761053 9.713898 8.926748 5.422419 36 37 38 39 40 36 Cl 0.000000 37 H 6.556656 0.000000 38 Br 5.905258 3.046068 0.000000 39 H 6.712070 2.885909 5.150996 0.000000 40 O 4.779450 3.766426 5.167642 4.647436 0.000000 41 C 4.303192 4.836997 5.547190 5.932707 1.418557 42 H 3.263620 5.217860 5.605134 6.009329 2.028799 43 H 4.613557 4.776348 5.068151 6.361688 2.086945 44 H 4.985812 5.719037 6.600127 6.695545 2.086155 45 H 5.710319 3.693054 5.397546 4.841919 0.957003 41 42 43 44 45 41 C 0.000000 42 H 1.089015 0.000000 43 H 1.093232 1.774030 0.000000 44 H 1.092158 1.768342 1.778124 0.000000 45 H 1.946632 2.824212 2.351468 2.333524 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 0.906243 1.349294 -1.042475 2 6 0 2.216414 1.759133 -0.406933 3 1 0 2.052667 2.068528 0.625865 4 1 0 2.571291 2.634985 -0.953680 5 6 0 3.324891 0.703465 -0.432594 6 1 0 3.318396 0.184367 -1.396960 7 6 0 2.425935 -1.422480 0.341618 8 1 0 2.174757 -1.485683 -0.722151 9 6 0 1.116069 -1.310366 1.064662 10 1 0 1.029236 -0.551674 1.829808 11 6 0 -0.009348 -2.196252 0.851597 12 6 0 -1.418360 -1.710467 1.060464 13 1 0 -1.496113 -1.157909 2.001592 14 6 0 -1.885757 -0.757345 -0.038959 15 1 0 -2.926888 -0.512072 0.145937 16 6 0 -1.091668 0.535884 -0.071002 17 1 0 -1.190824 0.955484 0.936087 18 6 0 -1.461054 1.589477 -1.098287 19 1 0 -2.337682 2.168334 -0.823357 20 1 0 -1.630936 1.130673 -2.072850 21 6 0 -0.186584 2.415810 -1.164143 22 1 0 -0.083797 2.993917 -2.074763 23 8 0 0.288731 0.271032 -0.322201 24 1 0 0.099627 -2.869224 0.007701 25 1 0 1.097561 0.985621 -2.057070 26 8 0 3.180081 -0.270690 0.608203 27 6 0 3.229176 -2.660230 0.723564 28 1 0 2.677262 -3.574633 0.516581 29 1 0 4.139179 -2.655790 0.127786 30 1 0 3.489929 -2.632231 1.779606 31 6 0 4.683684 1.341920 -0.221280 32 1 0 5.461065 0.580003 -0.208546 33 1 0 4.898031 2.046968 -1.023502 34 1 0 4.706766 1.881557 0.726641 35 8 0 0.659506 -2.815329 1.989030 36 17 0 -0.162464 3.627452 0.178801 37 1 0 -2.082803 -2.570863 1.118449 38 35 0 -1.898593 -1.664612 -1.783845 39 1 0 0.250126 -2.530695 2.816771 40 8 0 -3.055484 0.731585 2.646094 41 6 0 -3.613802 1.912690 2.093303 42 1 0 -2.785195 2.554661 1.797942 43 1 0 -4.223743 1.697762 1.211864 44 1 0 -4.222908 2.451500 2.822331 45 1 0 -3.770076 0.165190 2.936629 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2510563 0.2095386 0.1600504 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 2487.6152616789 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 = 2487.5706216389 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= 1.14D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.17D-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= 25456707. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 2897. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2882 397. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 2897. Iteration 1 A^-1*A deviation from orthogonality is 6.50D-15 for 2911 1661. Error on total polarization charges = 0.01629 SCF Done: E(RwB97XD) = -3883.72110215 A.U. after 15 cycles NFock= 15 Conv=0.31D-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 0.11751536D+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= 1.27D-01 5.92D-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= 9.82D-03 1.26D-02. 132 vectors produced by pass 2 Test12= 1.06D-13 1.00D-09 XBig12= 3.76D-04 2.53D-03. 132 vectors produced by pass 3 Test12= 1.06D-13 1.00D-09 XBig12= 5.82D-06 1.90D-04. 132 vectors produced by pass 4 Test12= 1.06D-13 1.00D-09 XBig12= 6.54D-08 1.62D-05. 132 vectors produced by pass 5 Test12= 1.06D-13 1.00D-09 XBig12= 5.41D-10 1.39D-06. 132 vectors produced by pass 6 Test12= 1.06D-13 1.00D-09 XBig12= 3.83D-12 9.89D-08. 63 vectors produced by pass 7 Test12= 1.06D-13 1.00D-09 XBig12= 2.66D-14 8.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-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 -- -483.13926-101.69923 -62.68624 -56.47755 -56.47408 Alpha occ. eigenvalues -- -56.47404 -19.36313 -19.29776 -19.27736 -19.26369 Alpha occ. eigenvalues -- -10.42820 -10.40244 -10.38204 -10.37477 -10.37212 Alpha occ. eigenvalues -- -10.36985 -10.36854 -10.35492 -10.33083 -10.32836 Alpha occ. eigenvalues -- -10.31128 -10.29688 -10.29574 -10.27862 -9.58495 Alpha occ. eigenvalues -- -8.82613 -7.33107 -7.32289 -7.32283 -6.64737 Alpha occ. eigenvalues -- -6.63638 -6.63623 -2.75121 -2.74809 -2.74797 Alpha occ. eigenvalues -- -2.73908 -2.73908 -1.23667 -1.18985 -1.16809 Alpha occ. eigenvalues -- -1.13598 -0.98521 -0.97636 -0.94999 -0.92303 Alpha occ. eigenvalues -- -0.88670 -0.88286 -0.85951 -0.84732 -0.81280 Alpha occ. eigenvalues -- -0.78865 -0.78059 -0.74840 -0.72805 -0.71636 Alpha occ. eigenvalues -- -0.70748 -0.67869 -0.66119 -0.64241 -0.63292 Alpha occ. eigenvalues -- -0.62040 -0.61333 -0.60784 -0.59134 -0.57800 Alpha occ. eigenvalues -- -0.56203 -0.55719 -0.54695 -0.54448 -0.53604 Alpha occ. eigenvalues -- -0.53478 -0.53072 -0.52454 -0.50807 -0.50329 Alpha occ. eigenvalues -- -0.50228 -0.49750 -0.48854 -0.48182 -0.47717 Alpha occ. eigenvalues -- -0.47234 -0.46525 -0.46179 -0.45010 -0.44426 Alpha occ. eigenvalues -- -0.44134 -0.43693 -0.43468 -0.42266 -0.39787 Alpha occ. eigenvalues -- -0.39401 -0.38266 -0.38129 -0.37618 -0.37299 Alpha occ. eigenvalues -- -0.36899 Alpha virt. eigenvalues -- -0.01674 0.03492 0.04954 0.05223 0.05473 Alpha virt. eigenvalues -- 0.06163 0.06557 0.07213 0.07378 0.07735 Alpha virt. eigenvalues -- 0.07931 0.08492 0.09317 0.09516 0.10074 Alpha virt. eigenvalues -- 0.10264 0.10668 0.10735 0.11413 0.11927 Alpha virt. eigenvalues -- 0.12106 0.12391 0.12597 0.13069 0.13357 Alpha virt. eigenvalues -- 0.13463 0.13760 0.14588 0.14665 0.15115 Alpha virt. eigenvalues -- 0.15357 0.15805 0.16049 0.16145 0.16863 Alpha virt. eigenvalues -- 0.17114 0.17467 0.17619 0.18177 0.18570 Alpha virt. eigenvalues -- 0.18693 0.18813 0.19459 0.19757 0.20153 Alpha virt. eigenvalues -- 0.20383 0.20695 0.20942 0.21372 0.21814 Alpha virt. eigenvalues -- 0.22078 0.22328 0.22707 0.22951 0.23287 Alpha virt. eigenvalues -- 0.23437 0.23885 0.23986 0.24342 0.24576 Alpha virt. eigenvalues -- 0.24659 0.24880 0.25047 0.25510 0.25936 Alpha virt. eigenvalues -- 0.26069 0.26150 0.26306 0.26829 0.26934 Alpha virt. eigenvalues -- 0.27304 0.27368 0.27712 0.28106 0.28218 Alpha virt. eigenvalues -- 0.28458 0.28719 0.28848 0.29145 0.29513 Alpha virt. eigenvalues -- 0.29522 0.30104 0.30364 0.30483 0.30836 Alpha virt. eigenvalues -- 0.31066 0.31179 0.31492 0.31733 0.31894 Alpha virt. eigenvalues -- 0.32021 0.32175 0.32305 0.32565 0.32778 Alpha virt. eigenvalues -- 0.32954 0.33510 0.33687 0.34031 0.34169 Alpha virt. eigenvalues -- 0.34261 0.34698 0.34905 0.35183 0.35342 Alpha virt. eigenvalues -- 0.35630 0.35724 0.36010 0.36559 0.36795 Alpha virt. eigenvalues -- 0.37002 0.37085 0.37290 0.37646 0.37840 Alpha virt. eigenvalues -- 0.38068 0.38294 0.38458 0.38828 0.39025 Alpha virt. eigenvalues -- 0.39330 0.39654 0.39933 0.40100 0.40651 Alpha virt. eigenvalues -- 0.40851 0.41157 0.41311 0.41684 0.41930 Alpha virt. eigenvalues -- 0.41999 0.42324 0.42628 0.43013 0.43156 Alpha virt. eigenvalues -- 0.43530 0.43597 0.43704 0.44214 0.44296 Alpha virt. eigenvalues -- 0.44670 0.44855 0.45025 0.45120 0.45584 Alpha virt. eigenvalues -- 0.45793 0.46206 0.46302 0.46579 0.46755 Alpha virt. eigenvalues -- 0.46983 0.47287 0.47757 0.47867 0.48166 Alpha virt. eigenvalues -- 0.48388 0.49006 0.49426 0.49516 0.49678 Alpha virt. eigenvalues -- 0.49864 0.50158 0.50775 0.50861 0.50964 Alpha virt. eigenvalues -- 0.51225 0.51406 0.51592 0.51899 0.52321 Alpha virt. eigenvalues -- 0.52525 0.52924 0.53369 0.53600 0.53743 Alpha virt. eigenvalues -- 0.53768 0.54007 0.54332 0.54873 0.55089 Alpha virt. eigenvalues -- 0.55190 0.55490 0.55941 0.56055 0.56363 Alpha virt. eigenvalues -- 0.56480 0.56844 0.57283 0.57454 0.58095 Alpha virt. eigenvalues -- 0.58181 0.58374 0.58623 0.59028 0.59262 Alpha virt. eigenvalues -- 0.59697 0.60296 0.60369 0.60571 0.60678 Alpha virt. eigenvalues -- 0.61098 0.61507 0.62176 0.62345 0.62400 Alpha virt. eigenvalues -- 0.62693 0.62901 0.63442 0.63504 0.63729 Alpha virt. eigenvalues -- 0.64306 0.64470 0.64966 0.65166 0.65250 Alpha virt. eigenvalues -- 0.65626 0.65928 0.66282 0.66800 0.67019 Alpha virt. eigenvalues -- 0.67254 0.67588 0.67906 0.68003 0.68259 Alpha virt. eigenvalues -- 0.68465 0.68827 0.69284 0.69542 0.69702 Alpha virt. eigenvalues -- 0.69915 0.70351 0.70813 0.71099 0.71362 Alpha virt. eigenvalues -- 0.71508 0.72133 0.72206 0.72607 0.72795 Alpha virt. eigenvalues -- 0.72996 0.73234 0.73535 0.73573 0.73888 Alpha virt. eigenvalues -- 0.74366 0.74576 0.75041 0.75365 0.75555 Alpha virt. eigenvalues -- 0.75852 0.76157 0.76518 0.76714 0.76945 Alpha virt. eigenvalues -- 0.77160 0.77592 0.77825 0.77885 0.78224 Alpha virt. eigenvalues -- 0.78424 0.78956 0.79339 0.79610 0.79911 Alpha virt. eigenvalues -- 0.80265 0.80464 0.80623 0.80847 0.80946 Alpha virt. eigenvalues -- 0.81462 0.81704 0.82193 0.82347 0.82552 Alpha virt. eigenvalues -- 0.83219 0.83435 0.83975 0.84268 0.84293 Alpha virt. eigenvalues -- 0.84533 0.85089 0.85164 0.85414 0.85597 Alpha virt. eigenvalues -- 0.86107 0.86283 0.86588 0.86790 0.86989 Alpha virt. eigenvalues -- 0.88208 0.88497 0.88694 0.89016 0.89128 Alpha virt. eigenvalues -- 0.89601 0.89712 0.90429 0.90710 0.90964 Alpha virt. eigenvalues -- 0.91283 0.91459 0.92274 0.92437 0.92750 Alpha virt. eigenvalues -- 0.93088 0.93488 0.93847 0.94298 0.94348 Alpha virt. eigenvalues -- 0.94513 0.95078 0.95371 0.95876 0.96175 Alpha virt. eigenvalues -- 0.96864 0.97300 0.97690 0.98096 0.98436 Alpha virt. eigenvalues -- 0.98635 0.98950 0.99688 1.00407 1.00996 Alpha virt. eigenvalues -- 1.01231 1.01419 1.02100 1.02240 1.02535 Alpha virt. eigenvalues -- 1.03451 1.03687 1.04530 1.05127 1.05660 Alpha virt. eigenvalues -- 1.06256 1.06898 1.07477 1.07883 1.08014 Alpha virt. eigenvalues -- 1.08387 1.08927 1.09690 1.09831 1.10445 Alpha virt. eigenvalues -- 1.11364 1.11802 1.12075 1.12943 1.13095 Alpha virt. eigenvalues -- 1.13376 1.14176 1.14854 1.15047 1.15356 Alpha virt. eigenvalues -- 1.15949 1.16594 1.17462 1.18254 1.18946 Alpha virt. eigenvalues -- 1.19284 1.19846 1.20075 1.20793 1.21294 Alpha virt. eigenvalues -- 1.21787 1.22053 1.22720 1.22957 1.23405 Alpha virt. eigenvalues -- 1.24206 1.24471 1.25664 1.26003 1.26249 Alpha virt. eigenvalues -- 1.26839 1.26914 1.27818 1.28182 1.28553 Alpha virt. eigenvalues -- 1.29096 1.30060 1.30468 1.30737 1.31237 Alpha virt. eigenvalues -- 1.31583 1.32209 1.32514 1.33194 1.34058 Alpha virt. eigenvalues -- 1.34313 1.34380 1.35294 1.35838 1.36060 Alpha virt. eigenvalues -- 1.36369 1.36882 1.37701 1.38133 1.38370 Alpha virt. eigenvalues -- 1.38957 1.39528 1.39840 1.40152 1.40973 Alpha virt. eigenvalues -- 1.41218 1.41321 1.42307 1.43048 1.43185 Alpha virt. eigenvalues -- 1.43555 1.43741 1.44444 1.44996 1.45710 Alpha virt. eigenvalues -- 1.45830 1.46765 1.46828 1.47461 1.47867 Alpha virt. eigenvalues -- 1.48438 1.48776 1.49643 1.49731 1.49883 Alpha virt. eigenvalues -- 1.50332 1.50701 1.51066 1.51741 1.51893 Alpha virt. eigenvalues -- 1.53582 1.53731 1.53998 1.54286 1.54974 Alpha virt. eigenvalues -- 1.55204 1.55653 1.56038 1.56617 1.56637 Alpha virt. eigenvalues -- 1.57780 1.58708 1.58856 1.59083 1.59876 Alpha virt. eigenvalues -- 1.60471 1.60917 1.61109 1.61709 1.61778 Alpha virt. eigenvalues -- 1.62253 1.62870 1.63114 1.63988 1.64061 Alpha virt. eigenvalues -- 1.64908 1.65503 1.66072 1.66872 1.67462 Alpha virt. eigenvalues -- 1.67768 1.67981 1.68319 1.69223 1.69883 Alpha virt. eigenvalues -- 1.70144 1.70925 1.71439 1.72106 1.72572 Alpha virt. eigenvalues -- 1.72786 1.72817 1.73446 1.73874 1.74397 Alpha virt. eigenvalues -- 1.74735 1.75448 1.76070 1.76316 1.76669 Alpha virt. eigenvalues -- 1.77572 1.77998 1.78384 1.78654 1.79777 Alpha virt. eigenvalues -- 1.80267 1.80497 1.80854 1.81230 1.81781 Alpha virt. eigenvalues -- 1.82299 1.82532 1.82699 1.83315 1.84111 Alpha virt. eigenvalues -- 1.84990 1.85447 1.85588 1.86931 1.87785 Alpha virt. eigenvalues -- 1.87989 1.88468 1.88821 1.89333 1.89909 Alpha virt. eigenvalues -- 1.90987 1.91620 1.92571 1.93389 1.93521 Alpha virt. eigenvalues -- 1.94239 1.94971 1.95265 1.96077 1.96155 Alpha virt. eigenvalues -- 1.97494 1.97777 1.98868 1.99402 2.00490 Alpha virt. eigenvalues -- 2.01023 2.01940 2.02839 2.03511 2.04627 Alpha virt. eigenvalues -- 2.05350 2.06154 2.07201 2.07866 2.08398 Alpha virt. eigenvalues -- 2.09805 2.09999 2.10297 2.11393 2.11712 Alpha virt. eigenvalues -- 2.12275 2.14333 2.14734 2.15217 2.16323 Alpha virt. eigenvalues -- 2.16602 2.17203 2.17836 2.18716 2.19705 Alpha virt. eigenvalues -- 2.19924 2.20102 2.21486 2.22398 2.23796 Alpha virt. eigenvalues -- 2.24488 2.24892 2.25827 2.26273 2.27085 Alpha virt. eigenvalues -- 2.27999 2.28169 2.28914 2.30129 2.31033 Alpha virt. eigenvalues -- 2.32043 2.32730 2.33855 2.34335 2.34720 Alpha virt. eigenvalues -- 2.35122 2.36298 2.36864 2.37443 2.38832 Alpha virt. eigenvalues -- 2.40289 2.41768 2.42569 2.43085 2.43655 Alpha virt. eigenvalues -- 2.44855 2.45608 2.46621 2.46849 2.47086 Alpha virt. eigenvalues -- 2.49445 2.50439 2.51172 2.51764 2.53767 Alpha virt. eigenvalues -- 2.54295 2.55651 2.56690 2.56862 2.57624 Alpha virt. eigenvalues -- 2.58118 2.59184 2.60989 2.62301 2.63534 Alpha virt. eigenvalues -- 2.64583 2.65609 2.66698 2.67550 2.68587 Alpha virt. eigenvalues -- 2.70379 2.71269 2.71821 2.72729 2.74321 Alpha virt. eigenvalues -- 2.74759 2.76400 2.76988 2.77993 2.78214 Alpha virt. eigenvalues -- 2.78829 2.79915 2.81253 2.81948 2.83492 Alpha virt. eigenvalues -- 2.83749 2.85713 2.86438 2.87313 2.88038 Alpha virt. eigenvalues -- 2.89233 2.89395 2.90194 2.90838 2.91451 Alpha virt. eigenvalues -- 2.92314 2.94437 2.94745 2.95350 2.95869 Alpha virt. eigenvalues -- 2.96450 2.96600 2.96890 2.98446 2.99018 Alpha virt. eigenvalues -- 2.99437 2.99571 2.99958 3.01089 3.01652 Alpha virt. eigenvalues -- 3.02018 3.03023 3.04430 3.04744 3.05199 Alpha virt. eigenvalues -- 3.06156 3.07442 3.07762 3.08378 3.09090 Alpha virt. eigenvalues -- 3.10134 3.10854 3.11115 3.11608 3.12319 Alpha virt. eigenvalues -- 3.13265 3.13633 3.14154 3.14257 3.14591 Alpha virt. eigenvalues -- 3.16158 3.16492 3.16602 3.17059 3.18336 Alpha virt. eigenvalues -- 3.19047 3.19636 3.20586 3.21077 3.21493 Alpha virt. eigenvalues -- 3.22728 3.23076 3.23642 3.23963 3.24595 Alpha virt. eigenvalues -- 3.25307 3.26114 3.26511 3.26742 3.27351 Alpha virt. eigenvalues -- 3.28266 3.28634 3.29458 3.30407 3.30775 Alpha virt. eigenvalues -- 3.31909 3.32316 3.32928 3.33390 3.34167 Alpha virt. eigenvalues -- 3.34519 3.35299 3.35691 3.36726 3.37113 Alpha virt. eigenvalues -- 3.37801 3.38448 3.39256 3.40191 3.40956 Alpha virt. eigenvalues -- 3.41047 3.41321 3.41716 3.42148 3.43035 Alpha virt. eigenvalues -- 3.43584 3.44196 3.44474 3.45487 3.45988 Alpha virt. eigenvalues -- 3.47083 3.47657 3.48055 3.49269 3.49426 Alpha virt. eigenvalues -- 3.49572 3.50396 3.50847 3.51601 3.51699 Alpha virt. eigenvalues -- 3.52219 3.52683 3.53349 3.53621 3.54904 Alpha virt. eigenvalues -- 3.55153 3.55724 3.56471 3.57328 3.57804 Alpha virt. eigenvalues -- 3.58404 3.59297 3.59787 3.60495 3.60849 Alpha virt. eigenvalues -- 3.61916 3.62147 3.62299 3.63139 3.63621 Alpha virt. eigenvalues -- 3.63812 3.64389 3.64900 3.65287 3.65802 Alpha virt. eigenvalues -- 3.66160 3.67207 3.67529 3.68349 3.68515 Alpha virt. eigenvalues -- 3.68708 3.68916 3.70066 3.70613 3.71560 Alpha virt. eigenvalues -- 3.72722 3.73455 3.74510 3.75012 3.75530 Alpha virt. eigenvalues -- 3.76425 3.76639 3.77328 3.78030 3.78736 Alpha virt. eigenvalues -- 3.78850 3.79944 3.80342 3.81572 3.82241 Alpha virt. eigenvalues -- 3.82616 3.82908 3.83180 3.83927 3.84332 Alpha virt. eigenvalues -- 3.84616 3.85856 3.87272 3.87804 3.88564 Alpha virt. eigenvalues -- 3.89151 3.89726 3.90232 3.90726 3.92010 Alpha virt. eigenvalues -- 3.92550 3.93225 3.93781 3.93968 3.95259 Alpha virt. eigenvalues -- 3.95743 3.96201 3.96555 3.97087 3.98454 Alpha virt. eigenvalues -- 3.99322 3.99826 4.00397 4.01134 4.02149 Alpha virt. eigenvalues -- 4.03342 4.03974 4.04804 4.05416 4.07281 Alpha virt. eigenvalues -- 4.07499 4.08598 4.09071 4.09704 4.10485 Alpha virt. eigenvalues -- 4.11010 4.12197 4.12388 4.13550 4.14317 Alpha virt. eigenvalues -- 4.14582 4.15037 4.15428 4.16295 4.16801 Alpha virt. eigenvalues -- 4.17064 4.17733 4.18849 4.19559 4.20112 Alpha virt. eigenvalues -- 4.21202 4.21701 4.22126 4.23018 4.23393 Alpha virt. eigenvalues -- 4.23964 4.24518 4.24963 4.25717 4.25871 Alpha virt. eigenvalues -- 4.27150 4.28223 4.28428 4.29015 4.29627 Alpha virt. eigenvalues -- 4.30034 4.30773 4.31238 4.32332 4.32352 Alpha virt. eigenvalues -- 4.32715 4.32973 4.33706 4.34744 4.35123 Alpha virt. eigenvalues -- 4.35381 4.36174 4.36518 4.36842 4.37664 Alpha virt. eigenvalues -- 4.38153 4.38354 4.38940 4.39376 4.40119 Alpha virt. eigenvalues -- 4.41198 4.41383 4.42013 4.42478 4.43307 Alpha virt. eigenvalues -- 4.43598 4.44062 4.44504 4.45130 4.45954 Alpha virt. eigenvalues -- 4.46379 4.47028 4.48103 4.48741 4.48933 Alpha virt. eigenvalues -- 4.49408 4.51143 4.51997 4.52497 4.52758 Alpha virt. eigenvalues -- 4.53833 4.54718 4.55468 4.55565 4.55995 Alpha virt. eigenvalues -- 4.57573 4.58497 4.59019 4.59676 4.60436 Alpha virt. eigenvalues -- 4.62064 4.62339 4.62637 4.63598 4.64363 Alpha virt. eigenvalues -- 4.64875 4.65589 4.66681 4.67482 4.68553 Alpha virt. eigenvalues -- 4.69483 4.70332 4.70842 4.71821 4.73040 Alpha virt. eigenvalues -- 4.73386 4.73828 4.75070 4.76487 4.77911 Alpha virt. eigenvalues -- 4.78206 4.78978 4.79735 4.80715 4.81322 Alpha virt. eigenvalues -- 4.82249 4.83355 4.84393 4.84926 4.85456 Alpha virt. eigenvalues -- 4.85896 4.86598 4.87996 4.88580 4.88927 Alpha virt. eigenvalues -- 4.90501 4.90935 4.92346 4.93278 4.93628 Alpha virt. eigenvalues -- 4.94641 4.94899 4.95263 4.96596 4.97310 Alpha virt. eigenvalues -- 4.98348 4.99171 4.99577 5.00209 5.01789 Alpha virt. eigenvalues -- 5.03156 5.03689 5.04895 5.06485 5.06990 Alpha virt. eigenvalues -- 5.08456 5.08932 5.10423 5.11186 5.11454 Alpha virt. eigenvalues -- 5.12337 5.12618 5.14494 5.15160 5.15636 Alpha virt. eigenvalues -- 5.16240 5.17841 5.18887 5.19333 5.20246 Alpha virt. eigenvalues -- 5.21621 5.22942 5.23338 5.23446 5.24242 Alpha virt. eigenvalues -- 5.25149 5.26951 5.28539 5.29432 5.30570 Alpha virt. eigenvalues -- 5.31475 5.32081 5.32731 5.33351 5.34117 Alpha virt. eigenvalues -- 5.34365 5.35103 5.36015 5.37009 5.37384 Alpha virt. eigenvalues -- 5.37849 5.39895 5.40145 5.41594 5.43107 Alpha virt. eigenvalues -- 5.44354 5.44718 5.46362 5.47043 5.47118 Alpha virt. eigenvalues -- 5.48559 5.49552 5.49658 5.51014 5.51861 Alpha virt. eigenvalues -- 5.53896 5.53963 5.54330 5.55519 5.56649 Alpha virt. eigenvalues -- 5.59221 5.60137 5.60846 5.62332 5.62636 Alpha virt. eigenvalues -- 5.63938 5.65409 5.66566 5.67166 5.69309 Alpha virt. eigenvalues -- 5.70115 5.70313 5.71222 5.71633 5.72270 Alpha virt. eigenvalues -- 5.73794 5.74602 5.75773 5.77103 5.77853 Alpha virt. eigenvalues -- 5.78714 5.80047 5.81498 5.82107 5.82828 Alpha virt. eigenvalues -- 5.83810 5.84149 5.84333 5.86459 5.87390 Alpha virt. eigenvalues -- 5.89760 5.90508 5.92081 5.92233 5.94057 Alpha virt. eigenvalues -- 5.95155 5.96048 5.97727 5.99925 6.01509 Alpha virt. eigenvalues -- 6.03682 6.06041 6.08248 6.14109 6.16791 Alpha virt. eigenvalues -- 6.17380 6.24251 6.27839 6.33183 6.36495 Alpha virt. eigenvalues -- 6.38864 6.51528 6.52376 6.61001 6.66588 Alpha virt. eigenvalues -- 6.67638 6.68340 6.76831 6.82204 6.87146 Alpha virt. eigenvalues -- 6.88324 6.95760 6.96646 6.97740 7.06494 Alpha virt. eigenvalues -- 7.09900 7.15891 7.21747 7.31827 7.36676 Alpha virt. eigenvalues -- 7.37914 7.39909 7.43234 7.48814 7.57459 Alpha virt. eigenvalues -- 7.70610 7.73326 7.75879 7.79243 7.81826 Alpha virt. eigenvalues -- 7.84256 8.28252 8.34638 8.37241 8.45880 Alpha virt. eigenvalues -- 8.49001 8.51889 11.22212 11.25954 11.67739 Alpha virt. eigenvalues -- 23.31628 23.38836 23.46784 23.48193 23.56214 Alpha virt. eigenvalues -- 23.57913 23.63868 23.69105 23.84787 23.87236 Alpha virt. eigenvalues -- 23.90711 23.91302 24.00936 24.03134 27.12789 Alpha virt. eigenvalues -- 44.36501 44.66726 45.00205 45.08053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.458881 -0.175051 -0.088277 0.035530 -0.215389 -0.035638 2 C -0.175051 6.787695 0.319757 0.151780 -0.307153 -0.159123 3 H -0.088277 0.319757 0.711754 -0.072264 -0.198099 -0.008086 4 H 0.035530 0.151780 -0.072264 0.676300 -0.078545 0.012993 5 C -0.215389 -0.307153 -0.198099 -0.078545 6.665144 0.187299 6 H -0.035638 -0.159123 -0.008086 0.012993 0.187299 0.712591 7 C -0.043812 0.015991 0.004214 -0.000725 0.052844 -0.019714 8 H -0.036283 -0.028666 -0.003244 -0.003560 0.059246 -0.017645 9 C 0.041456 0.082146 0.020392 0.008829 -0.052287 0.005413 10 H 0.101500 -0.019999 -0.017480 0.002559 -0.012827 0.001696 11 C 0.004444 0.001106 -0.001532 0.000048 0.008815 0.002099 12 C -0.005925 0.004151 0.001269 -0.000102 0.000593 -0.000288 13 H -0.015099 0.005580 -0.000435 -0.000003 0.001806 -0.000030 14 C -0.034574 0.026815 -0.005577 0.000961 -0.001000 0.000968 15 H -0.009874 0.004503 0.000226 0.000035 0.000161 -0.000002 16 C 0.076845 -0.056372 -0.020845 0.006103 0.000408 -0.006062 17 H -0.283720 0.066595 0.019192 -0.003643 0.000336 -0.001164 18 C -0.335323 0.062160 -0.013206 -0.000104 0.009446 0.002988 19 H 0.025430 -0.001431 0.001334 0.000064 -0.000743 -0.000030 20 H -0.014246 0.004991 0.000301 0.000029 0.001005 0.000421 21 C 0.145017 0.095516 -0.007121 -0.069474 -0.036755 -0.001704 22 H 0.088186 -0.012044 -0.013375 0.004273 0.009584 -0.000482 23 O -0.161603 -0.330150 0.136731 -0.051534 0.021744 0.022244 24 H -0.007237 -0.000278 -0.000575 -0.000049 0.001429 0.000756 25 H -0.123672 -0.141284 0.011000 0.011626 -0.096755 0.019289 26 O 0.000716 0.058509 -0.028615 0.010224 -0.112932 -0.032304 27 C 0.002791 0.004807 0.001897 -0.000780 -0.043410 -0.016682 28 H -0.000739 -0.000258 0.000129 -0.000041 -0.002422 0.000506 29 H 0.000641 0.003423 0.000175 0.000029 0.007860 -0.001815 30 H 0.000659 -0.002848 -0.000357 0.000096 -0.000536 0.001283 31 C -0.032960 0.102171 0.006546 0.036580 -0.453801 -0.040219 32 H -0.001307 0.012839 0.001155 -0.000325 -0.037379 -0.024062 33 H 0.003106 0.043159 0.000696 -0.002842 -0.046451 -0.006663 34 H -0.001110 -0.007762 -0.009425 -0.008273 -0.036822 -0.002952 35 O -0.000522 -0.000075 0.000100 -0.000162 -0.001872 0.000590 36 Cl 0.044030 0.050999 -0.057188 0.033381 0.029777 0.000465 37 H -0.001926 -0.000668 0.000059 -0.000004 0.000070 -0.000025 38 Br 0.018486 -0.003643 0.001054 -0.000336 -0.001601 -0.000599 39 H -0.001555 -0.000376 0.000052 -0.000006 0.000667 0.000058 40 O -0.000190 0.000647 -0.000049 0.000006 0.000127 -0.000001 41 C 0.002825 -0.000500 0.000203 -0.000034 0.000001 -0.000002 42 H -0.000811 0.001247 -0.000133 0.000019 0.000086 0.000000 43 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-0.272609 -0.264142 -0.033434 -0.008817 -0.062108 8 H -0.011422 -0.074339 -0.053305 -0.002369 -0.036261 0.004424 9 C -0.011835 0.155830 -0.106026 -0.002822 0.009829 -0.003257 10 H 0.005819 -0.152632 0.037795 0.000882 0.001125 0.002962 11 C 0.005708 0.022999 -0.138176 0.018648 -0.003135 0.011361 12 C -0.002486 0.005216 -0.008271 0.001854 0.000279 -0.000650 13 H -0.000552 -0.000264 -0.003016 0.000194 -0.000079 0.000228 14 C 0.014883 -0.002365 0.001641 0.000808 0.000237 -0.000355 15 H 0.001533 -0.000228 -0.000146 0.000031 -0.000003 -0.000008 16 C -0.025758 0.009929 0.006706 -0.000092 0.000065 -0.000636 17 H -0.000441 0.007653 -0.002362 -0.000074 -0.000060 0.000104 18 C -0.005154 -0.002357 -0.000041 -0.000014 0.000016 0.000006 19 H -0.010719 0.000105 -0.000007 -0.000001 0.000000 0.000000 20 H 0.028637 0.000093 -0.000025 0.000001 -0.000003 0.000000 21 C -0.122011 -0.003600 0.001016 -0.000004 0.000027 -0.000044 22 H -0.066553 0.000266 0.000023 0.000000 -0.000001 0.000001 23 O 0.098369 -0.026330 -0.003532 0.001064 -0.007765 0.004001 24 H 0.001998 -0.001006 -0.026689 0.008705 -0.004064 0.003346 25 H 1.119894 -0.003762 -0.003537 0.000129 0.000094 0.000145 26 O -0.003762 9.128330 -0.112808 0.002120 -0.022256 -0.002661 27 C -0.003537 -0.112808 7.061302 0.346989 0.402018 0.359567 28 H 0.000129 0.002120 0.346989 0.365597 0.001704 0.022684 29 H 0.000094 -0.022256 0.402018 0.001704 0.356008 0.016110 30 H 0.000145 -0.002661 0.359567 0.022684 0.016110 0.371377 31 C 0.004566 -0.040877 -0.009757 -0.000322 -0.005621 0.003615 32 H 0.000693 -0.033801 0.001431 -0.000173 0.001973 -0.000393 33 H -0.003757 -0.007949 -0.000253 0.000020 0.000000 -0.000107 34 H 0.000195 0.013506 -0.000413 0.000014 -0.000174 0.000058 35 O -0.000934 0.025068 0.030908 -0.023901 0.004639 -0.003170 36 Cl 0.033069 -0.000932 -0.000275 0.000004 -0.000016 0.000011 37 H -0.000193 0.000534 -0.000160 0.000607 -0.000011 -0.000055 38 Br 0.016730 -0.001262 0.001963 0.000486 0.000012 -0.000276 39 H 0.000098 -0.001962 -0.012513 0.004206 -0.000663 0.002846 40 O 0.000028 0.000165 -0.000054 -0.000001 0.000000 0.000001 41 C -0.000036 -0.000041 0.000000 0.000000 0.000000 0.000000 42 H 0.000030 0.000037 -0.000002 0.000000 0.000000 0.000000 43 H -0.000019 -0.000005 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 45 H -0.000002 -0.000024 0.000001 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C -0.032960 -0.001307 0.003106 -0.001110 -0.000522 0.044030 2 C 0.102171 0.012839 0.043159 -0.007762 -0.000075 0.050999 3 H 0.006546 0.001155 0.000696 -0.009425 0.000100 -0.057188 4 H 0.036580 -0.000325 -0.002842 -0.008273 -0.000162 0.033381 5 C -0.453801 -0.037379 -0.046451 -0.036822 -0.001872 0.029777 6 H -0.040219 -0.024062 -0.006663 -0.002952 0.000590 0.000465 7 C -0.004002 0.010224 0.001240 -0.004514 0.090336 0.002004 8 H 0.000385 -0.001239 0.000692 0.000932 0.016317 -0.000310 9 C -0.010854 0.000246 0.000721 0.000079 0.030161 0.004838 10 H 0.001834 0.000336 0.000160 -0.000221 -0.118557 -0.007063 11 C 0.000646 -0.000256 -0.000106 0.000114 -0.360677 0.000662 12 C -0.000225 0.000004 0.000013 0.000016 0.071794 0.002304 13 H 0.000021 0.000003 0.000000 -0.000011 -0.040972 0.000111 14 C -0.000048 -0.000009 -0.000002 0.000009 -0.013767 0.003473 15 H -0.000002 0.000000 0.000000 0.000000 -0.002981 0.001444 16 C 0.001171 0.000081 -0.000149 -0.000490 0.026237 0.225493 17 H 0.000754 0.000007 0.000007 -0.000103 -0.004244 -0.000994 18 C -0.000344 -0.000012 0.000044 0.000074 -0.000708 -0.167572 19 H 0.000006 0.000000 0.000002 -0.000001 -0.000007 -0.026046 20 H -0.000001 0.000000 -0.000002 0.000002 0.000278 0.019359 21 C -0.002140 -0.000100 0.000467 0.000439 0.000229 -0.165614 22 H -0.000703 -0.000009 0.000134 0.000055 -0.000020 -0.110470 23 O -0.014005 -0.003750 -0.001996 -0.000088 0.023040 0.059786 24 H 0.000181 -0.000021 0.000001 0.000008 -0.232685 -0.000293 25 H 0.004566 0.000693 -0.003757 0.000195 -0.000934 0.033069 26 O -0.040877 -0.033801 -0.007949 0.013506 0.025068 -0.000932 27 C -0.009757 0.001431 -0.000253 -0.000413 0.030908 -0.000275 28 H -0.000322 -0.000173 0.000020 0.000014 -0.023901 0.000004 29 H -0.005621 0.001973 0.000000 -0.000174 0.004639 -0.000016 30 H 0.003615 -0.000393 -0.000107 0.000058 -0.003170 0.000011 31 C 6.835923 0.421711 0.361919 0.368803 -0.000767 -0.003050 32 H 0.421711 0.349352 0.013247 0.023746 -0.000088 -0.000035 33 H 0.361919 0.013247 0.336545 0.022225 0.000005 -0.000195 34 H 0.368803 0.023746 0.022225 0.360580 0.000081 0.000090 35 O -0.000767 -0.000088 0.000005 0.000081 8.921867 0.000077 36 Cl -0.003050 -0.000035 -0.000195 0.000090 0.000077 17.453562 37 H 0.000001 0.000000 0.000000 0.000000 -0.039016 -0.000158 38 Br -0.000055 -0.000007 0.000018 0.000009 0.006723 -0.000008 39 H 0.000078 -0.000002 -0.000001 -0.000009 0.012677 -0.000001 40 O 0.000001 0.000000 0.000000 -0.000001 -0.000583 -0.002615 41 C 0.000000 0.000000 0.000000 0.000001 0.000176 -0.003500 42 H 0.000000 0.000000 0.000000 0.000000 0.000018 -0.000796 43 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.001429 44 H 0.000000 0.000000 0.000000 0.000000 0.000012 0.000604 45 H 0.000000 0.000000 0.000000 0.000000 -0.000175 0.000373 37 38 39 40 41 42 1 C -0.001926 0.018486 -0.001555 -0.000190 0.002825 -0.000811 2 C -0.000668 -0.003643 -0.000376 0.000647 -0.000500 0.001247 3 H 0.000059 0.001054 0.000052 -0.000049 0.000203 -0.000133 4 H -0.000004 -0.000336 -0.000006 0.000006 -0.000034 0.000019 5 C 0.000070 -0.001601 0.000667 0.000127 0.000001 0.000086 6 H -0.000025 -0.000599 0.000058 -0.000001 -0.000002 0.000000 7 C 0.005486 0.000397 -0.009557 0.000217 -0.000013 0.000047 8 H 0.000910 0.004829 0.002572 0.000094 0.000007 0.000006 9 C -0.006457 0.002735 -0.000289 0.005007 0.001242 -0.000700 10 H -0.005033 0.005026 -0.002244 -0.001600 -0.000510 -0.000294 11 C -0.002450 0.056709 0.037000 0.000346 -0.002727 0.000457 12 C 0.224701 -0.183541 -0.027165 -0.006870 -0.000526 -0.003941 13 H -0.117210 -0.017942 0.034244 0.002743 0.002170 0.003846 14 C 0.037506 0.237068 0.005830 -0.039672 -0.000835 -0.002994 15 H -0.035292 -0.162185 0.001854 0.029876 0.001027 0.002715 16 C 0.029359 0.047451 -0.014578 -0.036450 0.031907 0.004001 17 H -0.009472 -0.041165 0.007640 -0.035964 -0.044281 0.000749 18 C -0.003297 0.033705 0.000184 0.017162 0.001618 -0.009564 19 H 0.000525 0.008034 0.000002 0.004259 -0.006108 -0.002715 20 H -0.000054 -0.046167 -0.000018 0.001338 0.002395 0.000329 21 C -0.000431 0.025284 -0.000227 -0.004752 -0.002657 -0.005670 22 H -0.000008 0.000577 -0.000001 -0.000013 -0.000032 -0.000326 23 O -0.016067 -0.100400 0.006369 0.016247 0.005548 -0.003948 24 H -0.019559 -0.048991 0.022771 0.000443 -0.000119 0.000013 25 H -0.000193 0.016730 0.000098 0.000028 -0.000036 0.000030 26 O 0.000534 -0.001262 -0.001962 0.000165 -0.000041 0.000037 27 C -0.000160 0.001963 -0.012513 -0.000054 0.000000 -0.000002 28 H 0.000607 0.000486 0.004206 -0.000001 0.000000 0.000000 29 H -0.000011 0.000012 -0.000663 0.000000 0.000000 0.000000 30 H -0.000055 -0.000276 0.002846 0.000001 0.000000 0.000000 31 C 0.000001 -0.000055 0.000078 0.000001 0.000000 0.000000 32 H 0.000000 -0.000007 -0.000002 0.000000 0.000000 0.000000 33 H 0.000000 0.000018 -0.000001 0.000000 0.000000 0.000000 34 H 0.000000 0.000009 -0.000009 -0.000001 0.000001 0.000000 35 O -0.039016 0.006723 0.012677 -0.000583 0.000176 0.000018 36 Cl -0.000158 -0.000008 -0.000001 -0.002615 -0.003500 -0.000796 37 H 0.757222 0.063325 0.012502 -0.010084 0.000072 -0.000414 38 Br 0.063325 35.441827 -0.002474 -0.001428 -0.000090 -0.000670 39 H 0.012502 -0.002474 0.729030 -0.000636 -0.000096 0.000018 40 O -0.010084 -0.001428 -0.000636 8.267880 0.084460 0.002057 41 C 0.000072 -0.000090 -0.000096 0.084460 5.325315 0.234447 42 H -0.000414 -0.000670 0.000018 0.002057 0.234447 0.660729 43 H 0.000249 0.000030 0.000011 -0.021351 0.392378 0.000751 44 H 0.000116 -0.000016 0.000003 -0.043423 0.390363 -0.009318 45 H 0.006055 0.000473 0.000015 0.121224 -0.042493 -0.005382 43 44 45 1 C 0.000241 0.000059 -0.000066 2 C -0.000080 -0.000014 -0.000027 3 H -0.000002 0.000008 0.000004 4 H 0.000000 -0.000001 0.000000 5 C -0.000001 -0.000001 -0.000004 6 H 0.000000 0.000000 0.000000 7 C 0.000004 0.000000 -0.000016 8 H 0.000000 0.000000 -0.000001 9 C 0.000199 -0.000062 0.000930 10 H -0.000102 0.000024 0.000143 11 C -0.000070 0.000015 -0.002068 12 C -0.001589 0.000097 0.013056 13 H 0.000683 0.000456 -0.006647 14 C -0.001913 0.000438 0.023470 15 H 0.001846 -0.000693 -0.001764 16 C -0.000764 0.000549 -0.021168 17 H -0.003523 0.000998 0.008447 18 C -0.001885 -0.000543 -0.003427 19 H 0.004084 0.000301 -0.000189 20 H -0.000612 -0.000054 -0.000146 21 C -0.000047 -0.000125 0.000583 22 H 0.000099 -0.000019 0.000007 23 O -0.000974 -0.000594 -0.001522 24 H -0.000011 -0.000002 -0.000017 25 H -0.000019 0.000000 -0.000002 26 O -0.000005 -0.000001 -0.000024 27 C 0.000000 0.000000 0.000001 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 0.000001 0.000012 -0.000175 36 Cl -0.001429 0.000604 0.000373 37 H 0.000249 0.000116 0.006055 38 Br 0.000030 -0.000016 0.000473 39 H 0.000011 0.000003 0.000015 40 O -0.021351 -0.043423 0.121224 41 C 0.392378 0.390363 -0.042493 42 H 0.000751 -0.009318 -0.005382 43 H 0.398904 0.010647 0.009108 44 H 0.010647 0.374738 0.017003 45 H 0.009108 0.017003 0.771541 Mulliken charges: 1 1 C -0.423936 2 C -0.658787 3 H 0.307632 4 H 0.301338 5 C 0.678334 6 H 0.403631 7 C 0.547037 8 H 0.209713 9 C 0.323660 10 H 0.353794 11 C 0.383689 12 C -0.557259 13 H 0.451828 14 C -0.033063 15 H 0.370655 16 C -0.442843 17 H 0.340804 18 C -0.303580 19 H 0.317836 20 H 0.300730 21 C 0.314830 22 H 0.377223 23 O -0.300690 24 H 0.155903 25 H 0.255194 26 O -0.503377 27 C -1.454476 28 H 0.289284 29 H 0.284478 30 H 0.272575 31 C -1.527161 32 H 0.265918 33 H 0.286048 34 H 0.281334 35 O -0.415454 36 Cl -0.417357 37 H 0.128747 38 Br -0.360095 39 H 0.193643 40 O -0.348590 41 C -0.371554 42 H 0.136076 43 H 0.215145 44 H 0.258437 45 H 0.112706 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.168741 2 C -0.049818 5 C 1.081965 7 C 0.756749 9 C 0.677454 11 C 0.539592 12 C 0.023316 14 C 0.337592 16 C -0.102039 18 C 0.314986 21 C 0.692053 23 O -0.300690 26 O -0.503377 27 C -0.608138 31 C -0.693862 35 O -0.221811 36 Cl -0.417357 38 Br -0.360095 40 O -0.235884 41 C 0.238104 APT charges: 1 1 C -0.507579 2 C -1.287489 3 H 0.339662 4 H 0.726116 5 C 0.873831 6 H 0.443989 7 C 0.432315 8 H 0.385195 9 C -0.483962 10 H 0.556601 11 C 0.373767 12 C -0.944871 13 H 0.549401 14 C -0.934633 15 H 0.665667 16 C -0.906132 17 H 0.797456 18 C -0.919363 19 H 0.767116 20 H 0.507006 21 C -0.456791 22 H 0.945065 23 O -0.595297 24 H 0.539395 25 H 0.400352 26 O -0.435653 27 C -2.373963 28 H 0.413977 29 H 0.920014 30 H 0.540760 31 C -2.748675 32 H 0.956682 33 H 0.790502 34 H 0.334045 35 O -1.003160 36 Cl -0.091230 37 H 0.779055 38 Br -0.046007 39 H 0.752474 40 O -1.007485 41 C -1.272691 42 H -0.039662 43 H 0.327099 44 H 1.190826 45 H 0.746276 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.107227 2 C -0.221711 5 C 1.317820 7 C 0.817510 9 C 0.072639 11 C 0.913161 12 C 0.383586 14 C -0.268965 16 C -0.108676 18 C 0.354759 21 C 0.488274 23 O -0.595297 26 O -0.435653 27 C -0.499212 31 C -0.667447 35 O -0.250686 36 Cl -0.091230 38 Br -0.046007 40 O -0.261209 41 C 0.205572 Electronic spatial extent (au): = 7553.4850 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0226 Y= -4.1556 Z= 3.1253 Tot= 5.2993 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.7112 YY= -125.1989 ZZ= -120.0437 XY= -4.0457 XZ= -15.4736 YZ= -17.6005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.9401 YY= -7.5477 ZZ= -2.3924 XY= -4.0457 XZ= -15.4736 YZ= -17.6005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -106.3059 YYY= -96.4095 ZZZ= -0.3850 XYY= -9.1582 XXY= -4.1711 XXZ= 18.2325 XZZ= -31.3925 YZZ= -32.2772 YYZ= 0.6033 XYZ= 1.7872 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4001.2451 YYYY= -3349.3826 ZZZZ= -1302.8592 XXXY= 4.3270 XXXZ= -219.1157 YYYX= 49.9297 YYYZ= 19.6053 ZZZX= 24.5276 ZZZY= -49.8735 XXYY= -1190.0720 XXZZ= -873.6371 YYZZ= -687.6564 XXYZ= 10.2452 YYXZ= -14.3626 ZZXY= 26.2315 N-N= 2.487570621639D+03 E-N=-1.417810065224D+04 KE= 3.875124015894D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 220.522 2.131 236.528 -0.213 1.509 236.146 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 -0.000130417 0.000322871 0.000202241 2 6 0.000210402 -0.000492853 -0.000395072 3 1 -0.000168614 0.000089957 -0.000027952 4 1 -0.000088854 -0.000126730 0.000133831 5 6 0.000113092 -0.000726906 -0.000158829 6 1 -0.000024177 -0.000178481 0.000036622 7 6 0.000115790 0.000987529 0.000620564 8 1 0.000080301 -0.000042475 0.000048258 9 6 -0.000929431 0.002552138 0.002424356 10 1 0.000062521 0.000120792 -0.000298831 11 6 0.000134195 -0.000475208 0.000493067 12 6 -0.000305578 0.000053313 -0.000307159 13 1 0.000323814 -0.000262611 0.000302178 14 6 0.000092354 -0.000096487 0.000295889 15 1 -0.000103901 0.000359278 -0.000236287 16 6 -0.000318545 -0.000566956 0.000276246 17 1 0.000153485 -0.000145194 0.000017112 18 6 0.000145268 0.000083445 0.000136485 19 1 -0.000080009 -0.000009180 -0.000075357 20 1 -0.000071238 -0.000010851 0.000016276 21 6 0.000093232 -0.000126297 0.000158036 22 1 0.000091433 0.000034821 0.000006837 23 8 -0.000424897 -0.001591423 -0.002489503 24 1 -0.000005475 -0.000028863 -0.000036636 25 1 0.000187237 0.000081869 0.000152733 26 8 0.000050612 0.000659242 -0.000099369 27 6 0.000230448 0.000176194 -0.000130695 28 1 0.000055833 -0.000055402 0.000002531 29 1 0.000015182 -0.000104095 -0.000004278 30 1 -0.000018780 -0.000088679 0.000003266 31 6 -0.000083371 0.000245819 0.000109329 32 1 -0.000041513 -0.000026565 0.000006106 33 1 -0.000034412 0.000008779 -0.000013303 34 1 0.000015584 -0.000060491 -0.000019207 35 8 0.000807235 -0.000720457 -0.000794634 36 17 -0.000079371 -0.000128778 0.000002944 37 1 0.000100514 0.000255367 0.000049240 38 35 -0.000073975 0.000105474 -0.000230854 39 1 -0.000194979 -0.000259104 -0.000171051 40 8 0.000528725 0.000368860 0.000204488 41 6 -0.000069885 0.000147498 -0.000427900 42 1 -0.000088515 -0.000094694 0.000128001 43 1 -0.000084725 -0.000015768 0.000073836 44 1 0.000063893 -0.000052811 0.000002962 45 1 -0.000250486 -0.000165887 0.000013484 ------------------------------------------------------------------- Cartesian Forces: Max 0.002552138 RMS 0.000475317 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 --- -0.02931 0.00010 0.00013 0.00022 0.00045 Eigenvalues --- 0.00051 0.00087 0.00112 0.00135 0.00193 Eigenvalues --- 0.00227 0.00264 0.00285 0.00305 0.00458 Eigenvalues --- 0.00518 0.00665 0.00727 0.00781 0.00961 Eigenvalues --- 0.01068 0.01193 0.01510 0.01615 0.01890 Eigenvalues --- 0.01999 0.02051 0.02274 0.02543 0.02624 Eigenvalues --- 0.02820 0.03297 0.03494 0.03631 0.03941 Eigenvalues --- 0.04227 0.04627 0.04940 0.04977 0.05023 Eigenvalues --- 0.05228 0.05287 0.05516 0.05745 0.05923 Eigenvalues --- 0.06052 0.06228 0.06296 0.06457 0.06792 Eigenvalues --- 0.07077 0.07275 0.07663 0.08282 0.08798 Eigenvalues --- 0.09360 0.09437 0.09529 0.09670 0.09770 Eigenvalues --- 0.09991 0.10714 0.11228 0.11421 0.11627 Eigenvalues --- 0.12650 0.13106 0.13152 0.13367 0.13652 Eigenvalues --- 0.13949 0.14820 0.15478 0.16155 0.16817 Eigenvalues --- 0.17665 0.18390 0.18784 0.19037 0.19315 Eigenvalues --- 0.20871 0.21979 0.24379 0.25131 0.25775 Eigenvalues --- 0.28028 0.31266 0.32769 0.34827 0.36071 Eigenvalues --- 0.37251 0.40150 0.43373 0.45854 0.48296 Eigenvalues --- 0.51210 0.52378 0.56114 0.59089 0.60536 Eigenvalues --- 0.63185 0.65619 0.67464 0.69663 0.72567 Eigenvalues --- 0.73167 0.74203 0.74899 0.76779 0.77591 Eigenvalues --- 0.80338 0.81763 0.82507 0.83422 0.84763 Eigenvalues --- 0.85078 0.86436 0.86784 0.87157 0.87781 Eigenvalues --- 0.88748 0.89183 0.89870 0.92572 0.93311 Eigenvalues --- 0.94311 1.07368 1.11131 1.15019 Eigenvectors required to have negative eigenvalues: Y9 Z9 Y35 X35 X39 1 0.43399 0.41603 -0.38705 0.37768 0.18651 Z11 Y7 Z8 Z7 X27 1 -0.17654 0.13658 0.13596 0.11192 0.11079 RFO step: Lambda0=3.364789806D-04 Lambda=-2.90515186D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.731 TrRot= -0.002078 0.002773 -0.002632 -0.897356 -0.000894 0.897234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.71255 -0.00013 0.00000 0.01091 0.00805 -1.70450 Y1 2.54980 0.00032 0.00000 -0.00411 0.00024 2.55003 Z1 1.96999 0.00020 0.00000 -0.01321 -0.01857 1.95142 X2 -4.18842 0.00021 0.00000 -0.01279 -0.01492 -4.20333 Y2 3.32428 -0.00049 0.00000 0.00155 0.00540 3.32967 Z2 0.76899 -0.00040 0.00000 0.03928 0.03198 0.80097 X3 -3.87898 -0.00017 0.00000 -0.04453 -0.04549 -3.92447 Y3 3.90895 0.00009 0.00000 0.05423 0.05669 3.96564 Z3 -1.18271 -0.00003 0.00000 0.05010 0.04251 -1.14020 X4 -4.85904 -0.00009 0.00000 -0.01682 -0.01935 -4.87839 Y4 4.97940 -0.00013 0.00000 -0.03260 -0.02791 4.95149 Z4 1.80219 0.00013 0.00000 0.09181 0.08300 1.88520 X5 -6.28313 0.00011 0.00000 0.00447 0.00209 -6.28105 Y5 1.32935 -0.00073 0.00000 -0.01634 -0.01222 1.31713 Z5 0.81748 -0.00016 0.00000 0.01153 0.00448 0.82197 X6 -6.27086 -0.00002 0.00000 0.01011 0.00660 -6.26426 Y6 0.34840 -0.00018 0.00000 -0.04196 -0.03658 0.31182 Z6 2.63987 0.00004 0.00000 -0.00231 -0.00865 2.63122 X7 -4.58435 0.00012 0.00000 -0.00052 -0.00255 -4.58691 Y7 -2.68810 0.00099 0.00000 -0.00240 0.00048 -2.68762 Z7 -0.64556 0.00062 0.00000 -0.01410 -0.01741 -0.66298 X8 -4.10970 0.00008 0.00000 0.01610 0.01293 -4.09677 Y8 -2.80754 -0.00004 0.00000 0.00620 0.01042 -2.79712 Z8 1.36467 0.00005 0.00000 -0.01811 -0.02107 1.34360 X9 -2.10906 -0.00093 0.00000 -0.00730 -0.00854 -2.11761 Y9 -2.47623 0.00255 0.00000 -0.03310 -0.03150 -2.50773 Z9 -2.01192 0.00242 0.00000 -0.03807 -0.04013 -2.05205 X10 -1.94497 0.00006 0.00000 0.00257 0.00230 -1.94267 Y10 -1.04251 0.00012 0.00000 -0.02756 -0.02699 -1.06950 Z10 -3.45784 -0.00030 0.00000 -0.03070 -0.03367 -3.49151 X11 0.01767 0.00013 0.00000 0.00319 0.00150 0.01916 Y11 -4.15031 -0.00048 0.00000 -0.00181 -0.00016 -4.15047 Z11 -1.60929 0.00049 0.00000 0.01196 0.01224 -1.59704 X12 2.68031 -0.00031 0.00000 0.00203 0.00067 2.68098 Y12 -3.23231 0.00005 0.00000 -0.01008 -0.00903 -3.24135 Z12 -2.00399 -0.00031 0.00000 -0.00011 0.00102 -2.00297 X13 2.82724 0.00032 0.00000 0.00731 0.00707 2.83431 Y13 -2.18813 -0.00026 0.00000 -0.02158 -0.02180 -2.20993 Z13 -3.78246 0.00030 0.00000 -0.00536 -0.00486 -3.78732 X14 3.56356 0.00009 0.00000 -0.00398 -0.00627 3.55730 Y14 -1.43117 -0.00010 0.00000 0.00124 0.00363 -1.42755 Z14 0.07362 0.00030 0.00000 -0.00550 -0.00515 0.06847 X15 5.53102 -0.00010 0.00000 -0.00154 -0.00358 5.52744 Y15 -0.96767 0.00036 0.00000 -0.00447 -0.00257 -0.97024 Z15 -0.27578 -0.00024 0.00000 -0.00035 0.00078 -0.27500 X16 2.06295 -0.00032 0.00000 0.00692 0.00491 2.06787 Y16 1.01267 -0.00057 0.00000 0.00857 0.01116 1.02384 Z16 0.13417 0.00028 0.00000 -0.02809 -0.03028 0.10389 X17 2.25033 0.00015 0.00000 0.04468 0.04383 2.29416 Y17 1.80560 -0.00015 0.00000 0.00256 0.00379 1.80940 Z17 -1.76895 0.00002 0.00000 -0.02665 -0.02926 -1.79821 X18 2.76099 0.00015 0.00000 0.00365 0.00080 2.76179 Y18 3.00368 0.00008 0.00000 0.00448 0.00835 3.01203 Z18 2.07546 0.00014 0.00000 -0.01995 -0.02314 2.05232 X19 4.41758 -0.00008 0.00000 0.00220 -0.00023 4.41735 Y19 4.09756 -0.00001 0.00000 0.00735 0.01066 4.10822 Z19 1.55592 -0.00008 0.00000 -0.01828 -0.02132 1.53460 X20 3.08202 -0.00007 0.00000 0.00536 0.00138 3.08340 Y20 2.13666 -0.00001 0.00000 0.00054 0.00566 2.14232 Z20 3.91712 0.00002 0.00000 -0.02209 -0.02450 3.89262 X21 0.35259 0.00009 0.00000 0.00283 0.00009 0.35268 Y21 4.56522 -0.00013 0.00000 0.00112 0.00538 4.57060 Z21 2.19991 0.00016 0.00000 -0.01092 -0.01654 2.18337 X22 0.15835 0.00009 0.00000 0.00610 0.00254 0.16089 Y22 5.65768 0.00003 0.00000 -0.00110 0.00438 5.66206 Z22 3.92073 0.00001 0.00000 -0.00897 -0.01547 3.90526 X23 -0.54562 -0.00042 0.00000 -0.00359 -0.00590 -0.55152 Y23 0.51218 -0.00159 0.00000 0.03247 0.03569 0.54786 Z23 0.60887 -0.00249 0.00000 -0.07469 -0.07800 0.53087 X24 -0.18827 -0.00001 0.00000 -0.00287 -0.00561 -0.19388 Y24 -5.42205 -0.00003 0.00000 0.00181 0.00461 -5.41744 Z24 -0.01455 -0.00004 0.00000 0.01313 0.01418 -0.00038 X25 -2.07409 0.00019 0.00000 0.04724 0.04322 -2.03087 Y25 1.86255 0.00008 0.00000 -0.03509 -0.02937 1.83319 Z25 3.88730 0.00015 0.00000 -0.01627 -0.02131 3.86599 X26 -6.00948 0.00005 0.00000 0.02697 0.02548 -5.98400 Y26 -0.51153 0.00066 0.00000 0.01646 0.01916 -0.49238 Z26 -1.14934 -0.00010 0.00000 -0.01405 -0.01967 -1.16901 X27 -6.10226 0.00023 0.00000 -0.02760 -0.02953 -6.13179 Y27 -5.02711 0.00018 0.00000 0.01033 0.01290 -5.01421 Z27 -1.36734 -0.00013 0.00000 0.00885 0.00631 -1.36103 X28 -5.05929 0.00006 0.00000 -0.03887 -0.04124 -5.10053 Y28 -6.75508 -0.00006 0.00000 0.00275 0.00547 -6.74961 Z28 -0.97620 0.00000 0.00000 0.00825 0.00749 -0.96870 X29 -7.82191 0.00002 0.00000 -0.01990 -0.02247 -7.84438 Y29 -5.01872 -0.00010 0.00000 0.02529 0.02887 -4.98985 Z29 -0.24148 0.00000 0.00000 0.02071 0.01719 -0.22429 X30 -6.59501 -0.00002 0.00000 -0.04264 -0.04346 -6.63847 Y30 -4.97420 -0.00009 0.00000 0.00354 0.00478 -4.96942 Z30 -3.36297 0.00000 0.00000 0.01208 0.00922 -3.35375 X31 -8.85088 -0.00008 0.00000 -0.00468 -0.00670 -8.85758 Y31 2.53586 0.00025 0.00000 -0.02898 -0.02482 2.51104 Z31 0.41816 0.00011 0.00000 0.02601 0.01669 0.43485 X32 -10.31992 -0.00004 0.00000 0.00455 0.00238 -10.31754 Y32 1.09604 -0.00003 0.00000 -0.03844 -0.03413 1.06192 Z32 0.39409 0.00001 0.00000 0.01338 0.00426 0.39835 X33 -9.25594 -0.00003 0.00000 -0.01317 -0.01588 -9.27182 Y33 3.86821 0.00001 0.00000 -0.04494 -0.03966 3.82855 Z33 1.93414 -0.00001 0.00000 0.03772 0.02725 1.96138 X34 -8.89450 0.00002 0.00000 -0.01227 -0.01316 -8.90766 Y34 3.55563 -0.00006 0.00000 -0.01400 -0.01108 3.54455 Z34 -1.37315 -0.00002 0.00000 0.03467 0.02459 -1.34856 X35 -1.24628 0.00081 0.00000 -0.03749 -0.03813 -1.28441 Y35 -5.32020 -0.00072 0.00000 0.00641 0.00672 -5.31348 Z35 -3.75872 -0.00079 0.00000 0.01727 0.01764 -3.74108 X36 0.30701 -0.00008 0.00000 -0.01010 -0.01115 0.29586 Y36 6.85489 -0.00013 0.00000 0.00139 0.00388 6.85877 Z36 -0.33788 0.00000 0.00000 -0.01079 -0.01805 -0.35593 X37 3.93593 0.00010 0.00000 0.00470 0.00320 3.93913 Y37 -4.85823 0.00026 0.00000 -0.00851 -0.00768 -4.86591 Z37 -2.11356 0.00005 0.00000 0.01458 0.01755 -2.09602 X38 3.58782 -0.00007 0.00000 -0.02956 -0.03390 3.55392 Y38 -3.14566 0.00011 0.00000 0.01728 0.02198 -3.12369 Z38 3.37098 -0.00023 0.00000 0.00256 0.00410 3.37507 X39 -0.47267 -0.00019 0.00000 -0.04116 -0.04086 -0.51352 Y39 -4.78232 -0.00026 0.00000 -0.02258 -0.02346 -4.80578 Z39 -5.32293 -0.00017 0.00000 0.00432 0.00476 -5.31817 X40 5.77403 0.00053 0.00000 0.06227 0.06313 5.83716 Y40 1.38250 0.00037 0.00000 -0.00424 -0.00566 1.37684 Z40 -5.00039 0.00020 0.00000 0.02533 0.02500 -4.97540 X41 6.82909 -0.00007 0.00000 0.03135 0.03192 6.86101 Y41 3.61446 0.00015 0.00000 0.01889 0.01807 3.63253 Z41 -3.95577 -0.00043 0.00000 0.00514 0.00380 -3.95197 X42 5.26325 -0.00009 0.00000 0.01384 0.01427 5.27752 Y42 4.82761 -0.00009 0.00000 0.01695 0.01668 4.84429 Z42 -3.39762 0.00013 0.00000 -0.03917 -0.04224 -3.43986 X43 7.98172 -0.00008 0.00000 0.00470 0.00428 7.98600 Y43 3.20831 -0.00002 0.00000 0.05300 0.05322 3.26153 Z43 -2.29009 0.00007 0.00000 0.03199 0.03153 -2.25856 X44 7.98014 0.00006 0.00000 0.04889 0.05035 8.03048 Y44 4.63267 -0.00005 0.00000 0.00299 0.00106 4.63373 Z44 -5.33343 0.00000 0.00000 0.00812 0.00673 -5.32671 X45 7.12441 -0.00025 0.00000 0.07496 0.07597 7.20038 Y45 0.31217 -0.00017 0.00000 -0.01274 -0.01467 0.29750 Z45 -5.54942 0.00001 0.00000 0.07385 0.07503 -5.47440 Item Value Threshold Converged? Maximum Force 0.002552 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.083002 0.001800 NO RMS Displacement 0.025577 0.001200 NO Predicted change in Energy= 1.154714D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901981 1.349419 1.032646 2 6 0 -2.224308 1.761987 0.423856 3 1 0 -2.076742 2.098527 -0.603369 4 1 0 -2.581532 2.620216 0.997603 5 6 0 -3.323787 0.696995 0.434966 6 1 0 -3.314905 0.165007 1.392382 7 6 0 -2.427287 -1.422230 -0.350832 8 1 0 -2.167916 -1.480171 0.711003 9 6 0 -1.120591 -1.327035 -1.085896 10 1 0 -1.028018 -0.565958 -1.847625 11 6 0 0.010140 -2.196335 -0.845117 12 6 0 1.418715 -1.715247 -1.059926 13 1 0 1.499854 -1.169445 -2.004165 14 6 0 1.882440 -0.755427 0.036235 15 1 0 2.924993 -0.513430 -0.145524 16 6 0 1.094267 0.541790 0.054976 17 1 0 1.214017 0.957492 -0.951571 18 6 0 1.461474 1.593895 1.086042 19 1 0 2.337559 2.173975 0.812077 20 1 0 1.631664 1.133666 2.059886 21 6 0 0.186632 2.418655 1.155388 22 1 0 0.085139 2.996235 2.066577 23 8 0 -0.291853 0.289917 0.280923 24 1 0 -0.102595 -2.866785 -0.000199 25 1 0 -1.074688 0.970081 2.045791 26 8 0 -3.166598 -0.260555 -0.618614 27 6 0 -3.244804 -2.653404 -0.720225 28 1 0 -2.699083 -3.571739 -0.512616 29 1 0 -4.151069 -2.640513 -0.118689 30 1 0 -3.512925 -2.629704 -1.774728 31 6 0 -4.687227 1.328785 0.230111 32 1 0 -5.459808 0.561941 0.210800 33 1 0 -4.906436 2.025979 1.037920 34 1 0 -4.713733 1.875693 -0.713626 35 8 0 -0.679682 -2.811771 -1.979697 36 17 0 0.156564 3.629505 -0.188350 37 1 0 2.084496 -2.574928 -1.109164 38 35 0 1.880652 -1.652983 1.786012 39 1 0 -0.271745 -2.543112 -2.814253 40 8 0 3.088893 0.728591 -2.632867 41 6 0 3.630690 1.922253 -2.091295 42 1 0 2.792743 2.563489 -1.820296 43 1 0 4.226007 1.725925 -1.195179 44 1 0 4.249549 2.452062 -2.818771 45 1 0 3.810277 0.157428 -2.896927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513072 0.000000 3 H 2.148900 1.090975 0.000000 4 H 2.106429 1.092406 1.757863 0.000000 5 C 2.578375 1.530746 2.144190 2.136885 0.000000 6 H 2.711907 2.162820 3.042132 2.592631 1.095325 7 C 3.452913 3.283379 3.547165 4.264204 2.431523 8 H 3.116509 3.255338 3.813524 4.131149 2.480380 9 C 3.420442 3.611040 3.589085 4.696393 3.356158 10 H 3.461288 3.465554 3.122094 4.545374 3.475029 11 C 4.114649 4.719255 4.781146 5.771615 4.596198 12 C 4.376833 5.250180 5.193413 6.247531 5.526747 13 H 4.619059 5.325220 5.043204 6.326915 5.718432 14 C 3.629905 4.832494 4.922323 5.678577 5.419715 15 H 4.416336 5.658358 5.661210 6.438035 6.391349 16 C 2.364976 3.554982 3.593348 4.326650 4.437080 17 H 2.927145 3.789604 3.500329 4.579315 4.752053 18 C 2.376666 3.748564 3.953193 4.172176 4.911929 19 H 3.350099 4.596855 4.636295 4.942773 5.862978 20 H 2.742468 4.235553 4.666494 4.592308 5.233310 21 C 1.530820 2.603648 2.884194 2.779974 3.975696 22 H 2.180693 3.091189 3.550806 2.897452 4.423735 23 O 1.435231 2.433476 2.690515 3.344631 3.063016 24 H 4.413861 5.109504 5.377304 6.103107 4.823482 25 H 1.095531 2.139958 3.048861 2.468243 2.779888 26 O 3.232207 2.462789 2.598708 3.354594 1.432355 27 C 4.958223 4.673972 4.894780 5.585869 3.544839 28 H 5.462161 5.436086 5.705038 6.374550 4.417042 29 H 5.272732 4.836194 5.195791 5.602216 3.482800 30 H 5.525559 5.077525 5.078471 6.009573 3.998181 31 C 3.869441 2.508221 2.846370 2.586656 1.516606 32 H 4.697801 3.457450 3.803827 3.624917 2.151994 33 H 4.061209 2.764159 3.272042 2.399983 2.152796 34 H 4.225622 2.739348 2.648684 2.833531 2.154192 35 O 5.141899 5.392791 5.287445 6.479801 5.013315 36 Cl 2.794663 3.087227 2.739305 3.149971 4.593580 37 H 5.376514 6.302760 6.277970 7.293820 6.506869 38 Br 4.162334 5.510734 5.953481 6.228395 5.868041 39 H 5.508868 5.729898 5.448929 6.820946 5.510959 40 O 5.454218 6.216234 5.716587 6.993731 7.108801 41 C 5.534641 6.374376 5.900829 6.972814 7.499866 42 H 4.823301 5.554226 5.040733 6.068493 6.780998 43 H 5.603680 6.650499 6.341429 7.207679 7.792012 44 H 6.525910 7.273353 6.712299 7.826663 8.427484 45 H 6.250421 7.072371 6.609483 7.879588 7.892243 6 7 8 9 10 6 H 0.000000 7 C 2.519123 0.000000 8 H 2.118129 1.094588 0.000000 9 C 3.630850 1.502277 2.085471 0.000000 10 H 4.032593 2.220708 2.946478 1.080759 0.000000 11 C 4.651695 2.604728 2.770980 1.446447 2.177366 12 C 5.652993 3.921786 4.006915 2.568940 2.815642 13 H 6.041456 4.268471 4.573972 2.781147 2.603620 14 C 5.449653 4.378149 4.169646 3.256394 3.472116 15 H 6.462333 5.432768 5.254136 4.232375 4.304207 16 C 4.622923 4.052579 3.893654 3.114433 3.057955 17 H 5.160745 4.391248 4.488188 3.269174 2.854913 18 C 4.994933 5.126799 4.771060 4.462758 4.412361 19 H 6.026860 6.081841 5.801922 5.274293 5.090024 20 H 5.084526 5.368356 4.805043 4.850351 5.023074 21 C 4.170834 4.884021 4.576267 4.556576 4.404699 22 H 4.475566 5.628408 5.191537 5.484755 5.408264 23 O 3.223320 2.809029 2.614918 2.273662 2.409394 24 H 4.631412 2.759325 2.587288 2.141467 3.092442 25 H 2.468534 3.646433 2.996756 3.884111 4.185724 26 O 2.060875 1.402775 2.062210 2.354120 2.485410 27 C 3.522991 1.523344 2.141162 2.530860 3.246938 28 H 4.239283 2.172657 2.480733 2.803388 3.689096 29 H 3.294458 2.123565 2.442883 3.441586 4.128734 30 H 4.228499 2.159649 3.051120 2.809751 3.230964 31 C 2.142084 3.607340 3.803737 4.637473 4.614851 32 H 2.480787 3.667226 3.906018 4.906981 5.014981 33 H 2.474234 4.468216 4.460880 5.485064 5.485128 34 H 3.052612 4.029361 4.446636 4.827704 4.564220 35 O 5.213111 2.763720 3.350800 1.788217 2.276501 36 Cl 5.152917 5.676505 5.685142 5.196538 4.664583 37 H 6.551222 4.718047 4.753368 3.439529 3.777437 38 Br 5.518500 4.814321 4.192423 4.166720 4.779676 39 H 5.855809 3.459939 4.141586 2.277410 2.327113 40 O 7.584780 6.345231 6.610154 4.933403 4.386504 41 C 7.966505 7.135395 7.283762 5.843232 5.287166 42 H 7.305982 6.730081 6.882354 5.566839 4.938866 43 H 8.123871 7.408787 7.402353 6.157809 5.769158 44 H 8.954630 8.104382 8.312979 6.791379 6.156645 45 H 8.316637 6.919908 7.172007 5.458655 5.003341 11 12 13 14 15 11 C 0.000000 12 C 1.503886 0.000000 13 H 2.148754 1.093650 0.000000 14 C 2.521608 1.529007 2.116840 0.000000 15 H 3.437727 2.132925 2.432267 1.085594 0.000000 16 C 3.079421 2.538206 2.707931 1.518005 2.122557 17 H 3.377467 2.682756 2.390296 2.087256 2.395989 18 C 4.494618 3.944291 4.145708 2.607416 2.845955 19 H 5.221377 4.413017 4.451002 3.064385 2.912769 20 H 4.707154 4.230234 4.673136 2.779699 3.041292 21 C 5.033022 4.849206 4.958003 3.768695 4.217596 22 H 5.953686 5.809605 5.993768 4.628990 5.027516 23 O 2.746019 2.957127 3.249858 2.424905 3.342950 24 H 1.084481 2.182532 3.076473 2.898194 3.837406 25 H 4.422713 4.803491 5.254330 3.969924 4.795843 26 O 3.726957 4.830733 4.951929 5.115321 6.115164 27 C 3.289250 4.769061 5.134434 5.519346 6.555621 28 H 3.056498 4.549986 5.062292 5.405849 6.412350 29 H 4.247428 5.724031 6.136121 6.323035 7.388900 30 H 3.669328 5.066384 5.226179 5.991866 6.969914 31 C 5.970581 6.943548 7.036555 6.895074 7.840966 32 H 6.216380 7.356250 7.506041 7.461537 8.460985 33 H 6.748813 7.642334 7.778532 7.404621 8.317476 34 H 6.238083 7.114892 7.038964 7.141048 8.023763 35 O 1.463518 2.540002 2.729140 3.854478 4.651907 36 Cl 5.864572 5.560490 5.303917 4.717702 4.982966 37 H 2.125090 1.088458 1.765847 2.159479 2.425863 38 Br 3.273666 2.883856 3.839825 1.966554 2.473876 39 H 2.019209 2.573068 2.383645 3.995198 4.632586 40 O 4.607599 3.352012 2.553988 3.283587 2.785024 41 C 5.623532 4.380407 3.755882 3.840928 3.196339 42 H 5.599087 4.557817 3.954765 3.910314 3.505679 43 H 5.768900 4.443068 4.058268 3.628470 2.794481 44 H 6.593596 5.336069 4.619494 4.903290 4.206525 45 H 4.918452 3.549797 2.809924 3.626747 2.967153 16 17 18 19 20 16 C 0.000000 17 H 1.095576 0.000000 18 C 1.518177 2.148979 0.000000 19 H 2.187007 2.419221 1.085852 0.000000 20 H 2.158420 3.045381 1.090481 1.771315 0.000000 21 C 2.357399 2.762209 1.519954 2.191853 2.134814 22 H 3.330042 3.813143 2.195975 2.706156 2.420940 23 O 1.426821 2.057266 2.328675 3.278048 2.752551 24 H 3.613020 4.154958 4.850145 5.658923 4.822367 25 H 2.975087 3.771274 2.782513 3.822936 2.711328 26 O 4.387762 4.558978 5.269144 6.186239 5.669350 27 C 5.444056 5.742228 6.591753 7.537527 6.771326 28 H 5.624303 6.001580 6.822735 7.754727 6.893038 29 H 6.137651 6.513331 7.133178 8.133136 7.240899 30 H 5.884931 5.990788 7.125127 7.999690 7.438684 31 C 5.837440 6.029835 6.213648 7.099341 6.581378 32 H 6.555958 6.785831 7.052313 7.984930 7.350848 33 H 6.259188 6.523778 6.382733 7.249025 6.677379 34 H 6.008570 6.003160 6.438275 7.220626 6.964699 35 O 4.305016 4.341714 5.778684 6.461842 6.101395 36 Cl 3.236121 2.973276 2.733235 2.806450 3.668746 37 H 3.471269 3.641505 4.752491 5.129063 4.899144 38 Br 2.903776 3.841009 3.347818 3.975289 2.811124 39 H 4.428892 4.234536 5.944002 6.496894 6.395224 40 O 3.352302 2.528697 4.150605 3.810679 4.930470 41 C 3.597999 2.840782 3.861189 3.188278 4.674428 42 H 3.238631 2.413770 3.340537 2.699685 4.295149 43 H 3.573913 3.117999 3.586648 2.792143 4.204383 44 H 4.675828 3.864535 4.874154 4.112919 5.691466 45 H 4.029662 3.341418 4.841937 4.471249 5.501762 21 22 23 24 25 21 C 0.000000 22 H 1.083589 0.000000 23 O 2.350566 3.264175 0.000000 24 H 5.418018 6.219471 3.174842 0.000000 25 H 2.117100 2.334723 2.047001 4.455624 0.000000 26 O 4.644287 5.328295 3.062082 4.069765 3.604110 27 C 6.404566 7.125533 4.287816 3.230703 5.048752 28 H 6.855247 7.585672 4.619183 2.738846 5.460058 29 H 6.784843 7.381990 4.862166 4.056523 5.213970 30 H 6.910733 7.704082 4.808867 3.851689 5.787903 31 C 5.079218 5.378520 4.516763 6.218899 4.059040 32 H 6.018464 6.333730 5.175585 6.363994 4.771064 33 H 5.109533 5.188001 4.988119 6.934964 4.100368 34 H 5.272721 5.658119 4.801753 6.653020 4.655874 35 O 6.159270 7.119706 3.857627 2.062636 5.537417 36 Cl 1.809059 2.343252 3.402079 6.504180 3.685092 37 H 5.802238 6.717189 3.973250 2.469484 5.700989 38 Br 4.454843 4.991775 3.280233 2.932087 3.960048 39 H 6.370815 7.391497 4.196018 2.837652 6.050394 40 O 5.062639 6.020758 4.484646 5.481174 6.267660 41 C 4.759086 5.568866 4.866033 6.422226 6.337404 42 H 3.958218 4.756698 4.370238 6.417446 5.695840 43 H 4.724574 5.422133 4.965083 6.423221 6.258798 44 H 5.683517 6.442443 5.908240 7.428031 7.362590 45 H 5.887717 6.824357 5.190737 5.731271 6.996695 26 27 28 29 30 26 O 0.000000 27 C 2.396283 0.000000 28 H 3.345706 1.088233 0.000000 29 H 2.623607 1.087808 1.769356 0.000000 30 H 2.658836 1.088314 1.772765 1.774770 0.000000 31 C 2.357678 4.340686 5.340364 4.020504 4.589989 32 H 2.573566 4.013913 5.023171 3.475209 4.233116 33 H 3.316531 5.267706 6.213776 4.866670 5.615002 34 H 2.639358 4.761357 5.811517 4.589844 4.781891 35 O 3.813922 2.862027 2.609187 3.942487 2.846476 36 Cl 5.134306 7.164297 7.753566 7.607475 7.426940 37 H 5.759423 5.344050 4.922614 6.314080 5.637118 38 Br 5.761581 5.792440 5.471681 6.401934 6.536324 39 H 4.290812 3.638158 3.499653 4.724902 3.404902 40 O 6.645810 7.430465 7.515914 8.371917 7.456443 41 C 7.289483 8.371911 8.528904 9.233947 8.476542 42 H 6.703208 8.054695 8.337338 8.842716 8.169013 43 H 7.676531 8.672781 8.745742 9.507892 8.899351 44 H 8.197452 9.307793 9.480929 10.187990 9.336508 45 H 7.351340 7.900188 7.871683 8.884262 7.915600 31 32 33 34 35 31 C 0.000000 32 H 1.088716 0.000000 33 H 1.089352 1.770241 0.000000 34 H 1.091078 1.771196 1.768511 0.000000 35 O 6.171537 6.247385 7.097555 6.312592 0.000000 36 Cl 5.378730 6.411934 5.450596 5.203033 6.737823 37 H 7.930250 8.276399 8.640107 8.135133 2.907680 38 Br 7.378943 7.827486 7.756221 7.885788 4.698794 39 H 6.614848 6.760791 7.562816 6.608307 0.966992 40 O 8.308124 9.010799 8.892872 8.116667 5.211809 41 C 8.656147 9.475613 9.093143 8.457513 6.403338 42 H 7.853574 8.731331 8.230168 7.618724 6.401293 43 H 9.035204 9.856300 9.406289 8.953952 6.728442 44 H 9.509122 10.345167 9.944228 9.225197 7.260117 45 H 9.130061 9.785503 9.744515 8.965376 5.460511 36 37 38 39 40 36 Cl 0.000000 37 H 6.561997 0.000000 38 Br 5.897056 3.045256 0.000000 39 H 6.721607 2.908644 5.156314 0.000000 40 O 4.794738 3.774086 5.163162 4.693701 0.000000 41 C 4.313404 4.855917 5.556839 5.974207 1.418335 42 H 3.278579 5.235518 5.622811 6.037914 2.028503 43 H 4.604095 4.805289 5.079883 6.409044 2.086780 44 H 5.005798 5.734182 6.608109 6.737498 2.086153 45 H 5.722004 3.693262 5.378751 4.895166 0.957262 41 42 43 44 45 41 C 0.000000 42 H 1.089394 0.000000 43 H 1.093604 1.773846 0.000000 44 H 1.092203 1.769648 1.778730 0.000000 45 H 1.948307 2.825533 2.351374 2.337609 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 0.883741 1.357634 -1.033407 2 6 0 2.198987 1.787791 -0.421459 3 1 0 2.044420 2.122730 0.605259 4 1 0 2.546328 2.650439 -0.994646 5 6 0 3.312410 0.737357 -0.429387 6 1 0 3.312940 0.204952 -1.386612 7 6 0 2.441903 -1.393199 0.354993 8 1 0 2.185991 -1.454933 -0.707467 9 6 0 1.132221 -1.314945 1.086735 10 1 0 1.027723 -0.554876 1.847928 11 6 0 0.013639 -2.199139 0.843459 12 6 0 -1.401682 -1.736554 1.054539 13 1 0 -1.492373 -1.191525 1.998355 14 6 0 -1.875238 -0.783316 -0.043162 15 1 0 -2.921339 -0.554996 0.135881 16 6 0 -1.104161 0.524155 -0.060436 17 1 0 -1.231904 0.938609 0.945644 18 6 0 -1.482585 1.570963 -1.092836 19 1 0 -2.366915 2.139561 -0.821302 20 1 0 -1.644252 1.108182 -2.066923 21 6 0 -0.218537 2.412405 -1.159305 22 1 0 -0.122361 2.990942 -2.070464 23 8 0 0.285718 0.290466 -0.282800 24 1 0 0.137314 -2.868353 -0.000908 25 1 0 1.063974 0.980235 -2.045965 26 8 0 3.165186 -0.221797 0.624173 27 6 0 3.274620 -2.613374 0.726925 28 1 0 2.741556 -3.538886 0.518308 29 1 0 4.182148 -2.588773 0.127662 30 1 0 3.539751 -2.585765 1.782089 31 6 0 4.666898 1.387111 -0.221357 32 1 0 5.449453 0.630509 -0.199802 33 1 0 4.878945 2.086838 -1.028888 34 1 0 4.683828 1.934663 0.722228 35 8 0 0.708642 -2.805031 1.980011 36 17 0 -0.207790 3.624032 0.184027 37 1 0 -2.056213 -2.604905 1.102444 38 35 0 -1.857233 -1.681404 -1.792575 39 1 0 0.295106 -2.541463 2.813433 40 8 0 -3.107831 0.685660 2.622314 41 6 0 -3.663926 1.871892 2.078911 42 1 0 -2.833811 2.524002 1.809765 43 1 0 -4.254350 1.667421 1.181381 44 1 0 -4.291533 2.393773 2.804622 45 1 0 -3.822298 0.105147 2.884787 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2512437 0.2096707 0.1600690 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 2488.1661970333 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 = 2488.1216205407 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= 1.12D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.34D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.000546 0.001957 -0.006749 Ang= -0.81 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 6.11D-15 for 2889. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2160 550. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 2889. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2558 450. Error on total polarization charges = 0.01630 SCF Done: E(RwB97XD) = -3883.72107363 A.U. after 11 cycles NFock= 11 Conv=0.92D-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 -0.000137189 0.000001462 0.000033499 2 6 0.000082798 -0.000007278 -0.000138414 3 1 -0.000092933 -0.000052929 0.000300491 4 1 0.000111171 -0.000306184 -0.000103103 5 6 0.000006354 -0.000210783 -0.000075662 6 1 0.000021741 -0.000017605 -0.000050134 7 6 0.000054720 0.000331124 0.000169630 8 1 0.000000446 -0.000023882 -0.000009373 9 6 -0.000252137 0.000589757 0.000757101 10 1 0.000038526 0.000114429 -0.000040823 11 6 -0.000043095 -0.000032558 0.000104251 12 6 -0.000086298 0.000006108 -0.000083279 13 1 0.000032531 -0.000071683 0.000064044 14 6 0.000000159 -0.000014413 0.000076773 15 1 -0.000031674 0.000105778 -0.000063001 16 6 -0.000097884 -0.000176591 -0.000025629 17 1 0.000000512 -0.000088710 0.000107669 18 6 0.000026574 0.000025810 0.000032729 19 1 -0.000022181 0.000008139 -0.000042519 20 1 -0.000010942 0.000014795 -0.000009310 21 6 0.000036161 -0.000065662 0.000033756 22 1 0.000028031 0.000001461 -0.000001346 23 8 -0.000128466 -0.000188530 -0.000629038 24 1 -0.000017870 -0.000005870 -0.000006828 25 1 0.000091967 0.000031768 -0.000171808 26 8 0.000037699 0.000209187 0.000104798 27 6 0.000072224 0.000095679 -0.000038769 28 1 -0.000003112 0.000017442 -0.000013521 29 1 0.000038469 -0.000020472 -0.000017633 30 1 -0.000002008 -0.000012826 0.000030334 31 6 -0.000033010 0.000047859 0.000037306 32 1 0.000004561 0.000004836 0.000007678 33 1 -0.000003890 -0.000036800 -0.000012748 34 1 -0.000005487 -0.000039147 0.000036878 35 8 0.000354100 -0.000197024 -0.000374194 36 17 -0.000029271 -0.000051176 0.000013638 37 1 0.000007206 0.000087916 0.000008538 38 35 -0.000015142 0.000036312 -0.000102663 39 1 -0.000106221 -0.000203169 0.000074064 40 8 0.000435491 -0.000035890 0.000029379 41 6 -0.000027802 0.000055232 -0.000034254 42 1 0.000116546 -0.000162173 -0.000015949 43 1 -0.000141350 0.000049419 -0.000150166 44 1 0.000007642 -0.000025558 0.000052635 45 1 -0.000317669 0.000212400 0.000134971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757101 RMS 0.000149148 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 --- -0.02925 0.00011 0.00013 0.00022 0.00044 Eigenvalues --- 0.00051 0.00085 0.00112 0.00138 0.00193 Eigenvalues --- 0.00227 0.00264 0.00285 0.00305 0.00458 Eigenvalues --- 0.00519 0.00666 0.00727 0.00781 0.00961 Eigenvalues --- 0.01068 0.01193 0.01511 0.01615 0.01890 Eigenvalues --- 0.01999 0.02051 0.02274 0.02542 0.02625 Eigenvalues --- 0.02819 0.03297 0.03494 0.03631 0.03941 Eigenvalues --- 0.04227 0.04627 0.04940 0.04977 0.05023 Eigenvalues --- 0.05228 0.05287 0.05516 0.05744 0.05923 Eigenvalues --- 0.06052 0.06228 0.06296 0.06457 0.06792 Eigenvalues --- 0.07077 0.07275 0.07663 0.08283 0.08798 Eigenvalues --- 0.09360 0.09437 0.09530 0.09669 0.09772 Eigenvalues --- 0.09991 0.10715 0.11231 0.11421 0.11628 Eigenvalues --- 0.12650 0.13107 0.13154 0.13368 0.13652 Eigenvalues --- 0.13949 0.14823 0.15482 0.16155 0.16819 Eigenvalues --- 0.17671 0.18389 0.18786 0.19035 0.19315 Eigenvalues --- 0.20869 0.21979 0.24370 0.25135 0.25777 Eigenvalues --- 0.28025 0.31269 0.32773 0.34830 0.36071 Eigenvalues --- 0.37253 0.40151 0.43373 0.45854 0.48296 Eigenvalues --- 0.51208 0.52381 0.56117 0.59091 0.60535 Eigenvalues --- 0.63175 0.65617 0.67464 0.69662 0.72568 Eigenvalues --- 0.73167 0.74199 0.74899 0.76779 0.77585 Eigenvalues --- 0.80342 0.81770 0.82502 0.83423 0.84757 Eigenvalues --- 0.85076 0.86432 0.86790 0.87156 0.87781 Eigenvalues --- 0.88748 0.89183 0.89869 0.92572 0.93311 Eigenvalues --- 0.94310 1.07382 1.11127 1.15017 Eigenvectors required to have negative eigenvalues: Y9 Z9 Y35 X35 X39 1 0.43410 0.41575 -0.38728 0.37757 0.18616 Z11 Y7 Z8 Z7 X27 1 -0.17674 0.13668 0.13586 0.11180 0.11054 RFO step: Lambda0=3.054683522D-05 Lambda=-7.37779238D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.652 TrRot= -0.001913 0.002513 -0.002721 1.982369 0.001013 -1.982353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.70450 -0.00014 0.00000 0.00666 0.00392 -1.70058 Y1 2.55003 0.00000 0.00000 0.00241 0.00669 2.55672 Z1 1.95142 0.00003 0.00000 -0.01223 -0.01801 1.93341 X2 -4.20333 0.00008 0.00000 -0.01189 -0.01419 -4.21753 Y2 3.32967 -0.00001 0.00000 0.00161 0.00482 3.33449 Z2 0.80097 -0.00014 0.00000 0.02757 0.02005 0.82102 X3 -3.92447 -0.00009 0.00000 -0.03871 -0.04023 -3.96471 Y3 3.96564 -0.00005 0.00000 0.02981 0.03123 3.99687 Z3 -1.14020 0.00030 0.00000 0.03287 0.02483 -1.11537 X4 -4.87839 0.00011 0.00000 -0.01084 -0.01362 -4.89200 Y4 4.95149 -0.00031 0.00000 -0.01828 -0.01404 4.93745 Z4 1.88520 -0.00010 0.00000 0.05828 0.04899 1.93419 X5 -6.28105 0.00001 0.00000 0.00270 0.00043 -6.28062 Y5 1.31713 -0.00021 0.00000 -0.01256 -0.00937 1.30776 Z5 0.82197 -0.00008 0.00000 0.02268 0.01620 0.83817 X6 -6.26426 0.00002 0.00000 0.02052 0.01753 -6.24673 Y6 0.31182 -0.00002 0.00000 -0.02887 -0.02401 0.28781 Z6 2.63122 -0.00005 0.00000 0.01345 0.00793 2.63915 X7 -4.58691 0.00005 0.00000 -0.00541 -0.00701 -4.59392 Y7 -2.68762 0.00033 0.00000 -0.00298 -0.00116 -2.68879 Z7 -0.66298 0.00017 0.00000 -0.00699 -0.00907 -0.67205 X8 -4.09677 0.00000 0.00000 0.00126 -0.00115 -4.09792 Y8 -2.79712 -0.00002 0.00000 -0.01094 -0.00725 -2.80437 Z8 1.34360 -0.00001 0.00000 -0.00928 -0.01106 1.33254 X9 -2.11761 -0.00025 0.00000 -0.00957 -0.01060 -2.12821 Y9 -2.50773 0.00059 0.00000 -0.01430 -0.01375 -2.52148 Z9 -2.05205 0.00076 0.00000 -0.01782 -0.01907 -2.07111 X10 -1.94267 0.00004 0.00000 -0.00931 -0.00979 -1.95246 Y10 -1.06950 0.00011 0.00000 -0.01709 -0.01787 -1.08738 Z10 -3.49151 -0.00004 0.00000 -0.02048 -0.02298 -3.51449 X11 0.01916 -0.00004 0.00000 -0.00553 -0.00673 0.01243 Y11 -4.15047 -0.00003 0.00000 -0.00258 -0.00155 -4.15202 Z11 -1.59704 0.00010 0.00000 0.00068 0.00182 -1.59522 X12 2.68098 -0.00009 0.00000 -0.00671 -0.00776 2.67323 Y12 -3.24135 0.00001 0.00000 -0.00498 -0.00429 -3.24564 Z12 -2.00297 -0.00008 0.00000 -0.00788 -0.00651 -2.00948 X13 2.83431 0.00003 0.00000 -0.00787 -0.00821 2.82611 Y13 -2.20993 -0.00007 0.00000 -0.01349 -0.01446 -2.22439 Z13 -3.78732 0.00006 0.00000 -0.01275 -0.01227 -3.79959 X14 3.55730 0.00000 0.00000 -0.00730 -0.00921 3.54808 Y14 -1.42755 -0.00001 0.00000 0.00337 0.00599 -1.42156 Z14 0.06847 0.00008 0.00000 -0.01450 -0.01446 0.05401 X15 5.52744 -0.00003 0.00000 -0.00525 -0.00704 5.52040 Y15 -0.97024 0.00011 0.00000 -0.00352 -0.00118 -0.97143 Z15 -0.27500 -0.00006 0.00000 -0.01146 -0.01104 -0.28604 X16 2.06787 -0.00010 0.00000 0.00004 -0.00192 2.06595 Y16 1.02384 -0.00018 0.00000 0.00838 0.01100 1.03483 Z16 0.10389 -0.00003 0.00000 -0.03081 -0.03365 0.07024 X17 2.29416 0.00000 0.00000 0.01373 0.01253 2.30669 Y17 1.80940 -0.00009 0.00000 0.00022 0.00107 1.81046 Z17 -1.79821 0.00011 0.00000 -0.03226 -0.03573 -1.83394 X18 2.76179 0.00003 0.00000 0.00289 0.00012 2.76190 Y18 3.01203 0.00003 0.00000 0.01157 0.01600 3.02803 Z18 2.05232 0.00003 0.00000 -0.03373 -0.03814 2.01418 X19 4.41735 -0.00002 0.00000 -0.00144 -0.00403 4.41332 Y19 4.10822 0.00001 0.00000 0.01412 0.01809 4.12631 Z19 1.53460 -0.00004 0.00000 -0.04219 -0.04695 1.48765 X20 3.08340 -0.00001 0.00000 0.01297 0.00946 3.09286 Y20 2.14232 0.00001 0.00000 0.01462 0.02076 2.16308 Z20 3.89262 -0.00001 0.00000 -0.03413 -0.03760 3.85502 X21 0.35268 0.00004 0.00000 0.00124 -0.00162 0.35106 Y21 4.57060 -0.00007 0.00000 0.00740 0.01192 4.58252 Z21 2.18337 0.00003 0.00000 -0.02289 -0.02971 2.15365 X22 0.16089 0.00003 0.00000 0.00810 0.00452 0.16541 Y22 5.66206 0.00000 0.00000 0.00893 0.01505 5.67711 Z22 3.90526 0.00000 0.00000 -0.02302 -0.03094 3.87433 X23 -0.55152 -0.00013 0.00000 -0.00461 -0.00673 -0.55825 Y23 0.54786 -0.00019 0.00000 0.02175 0.02470 0.57257 Z23 0.53087 -0.00063 0.00000 -0.04669 -0.05017 0.48070 X24 -0.19388 -0.00002 0.00000 -0.00524 -0.00707 -0.20094 Y24 -5.41744 -0.00001 0.00000 0.00572 0.00824 -5.40920 Z24 -0.00038 -0.00001 0.00000 0.00713 0.00935 0.00898 X25 -2.03087 0.00009 0.00000 0.03546 0.03196 -1.99891 Y25 1.83319 0.00003 0.00000 -0.01315 -0.00710 1.82609 Z25 3.86599 -0.00017 0.00000 -0.01249 -0.01771 3.84828 X26 -5.98400 0.00004 0.00000 0.00884 0.00740 -5.97660 Y26 -0.49238 0.00021 0.00000 0.00888 0.01021 -0.48216 Z26 -1.16901 0.00010 0.00000 0.00446 -0.00024 -1.16925 X27 -6.13179 0.00007 0.00000 -0.02195 -0.02322 -6.15501 Y27 -5.01421 0.00010 0.00000 0.00935 0.01049 -5.00372 Z27 -1.36103 -0.00004 0.00000 -0.00977 -0.01034 -1.37137 X28 -5.10053 0.00000 0.00000 -0.03156 -0.03297 -5.13350 Y28 -6.74961 0.00002 0.00000 0.00161 0.00312 -6.74649 Z28 -0.96870 -0.00001 0.00000 -0.01859 -0.01713 -0.98583 X29 -7.84438 0.00004 0.00000 -0.01903 -0.02077 -7.86516 Y29 -4.98985 -0.00002 0.00000 0.01562 0.01780 -4.97205 Z29 -0.22429 -0.00002 0.00000 -0.00549 -0.00678 -0.23107 X30 -6.63847 0.00000 0.00000 -0.02718 -0.02765 -6.66611 Y30 -4.96942 -0.00001 0.00000 0.01869 0.01798 -4.95144 Z30 -3.35375 0.00003 0.00000 -0.00827 -0.00909 -3.36284 X31 -8.85758 -0.00003 0.00000 -0.00858 -0.01073 -8.86830 Y31 2.51104 0.00005 0.00000 -0.02761 -0.02480 2.48624 Z31 0.43485 0.00004 0.00000 0.04887 0.04025 0.47510 X32 -10.31754 0.00000 0.00000 0.00167 -0.00044 -10.31798 Y32 1.06192 0.00000 0.00000 -0.03801 -0.03525 1.02666 Z32 0.39835 0.00001 0.00000 0.04698 0.03913 0.43748 X33 -9.27182 0.00000 0.00000 -0.00868 -0.01147 -9.28329 Y33 3.82855 -0.00004 0.00000 -0.04237 -0.03813 3.79042 Z33 1.96138 -0.00001 0.00000 0.06169 0.05169 2.01308 X34 -8.90766 -0.00001 0.00000 -0.02752 -0.02897 -8.93663 Y34 3.54455 -0.00004 0.00000 -0.01434 -0.01318 3.53137 Z34 -1.34856 0.00004 0.00000 0.05700 0.04738 -1.30118 X35 -1.28441 0.00035 0.00000 -0.01609 -0.01640 -1.30081 Y35 -5.31348 -0.00020 0.00000 -0.01187 -0.01284 -5.32632 Z35 -3.74108 -0.00037 0.00000 0.00852 0.01021 -3.73087 X36 0.29586 -0.00003 0.00000 -0.01736 -0.01923 0.27664 Y36 6.85877 -0.00005 0.00000 0.00258 0.00474 6.86351 Z36 -0.35593 0.00001 0.00000 -0.02684 -0.03582 -0.39175 X37 3.93913 0.00001 0.00000 -0.00599 -0.00698 3.93215 Y37 -4.86591 0.00009 0.00000 -0.00471 -0.00408 -4.86998 Z37 -2.09602 0.00001 0.00000 -0.00076 0.00263 -2.09338 X38 3.55392 -0.00002 0.00000 -0.02294 -0.02617 3.52775 Y38 -3.12369 0.00004 0.00000 0.01864 0.02434 -3.09935 Z38 3.37507 -0.00010 0.00000 -0.00647 -0.00488 3.37020 X39 -0.51352 -0.00011 0.00000 -0.01691 -0.01660 -0.53012 Y39 -4.80578 -0.00020 0.00000 -0.02937 -0.03180 -4.83759 Z39 -5.31817 0.00007 0.00000 0.00220 0.00375 -5.31442 X40 5.83716 0.00044 0.00000 0.07964 0.07970 5.91686 Y40 1.37684 -0.00004 0.00000 -0.01590 -0.01787 1.35897 Z40 -4.97540 0.00003 0.00000 0.04098 0.03940 -4.93600 X41 6.86101 -0.00003 0.00000 0.04153 0.04115 6.90216 Y41 3.63253 0.00006 0.00000 0.00804 0.00702 3.63955 Z41 -3.95197 -0.00003 0.00000 0.02675 0.02345 -3.92852 X42 5.27752 0.00012 0.00000 0.02117 0.02058 5.29810 Y42 4.84429 -0.00016 0.00000 0.00478 0.00416 4.84845 Z42 -3.43986 -0.00002 0.00000 -0.02547 -0.03054 -3.47040 X43 7.98600 -0.00014 0.00000 0.00847 0.00740 7.99339 Y43 3.26153 0.00005 0.00000 0.04324 0.04383 3.30536 Z43 -2.25856 -0.00015 0.00000 0.05743 0.05488 -2.20368 X44 8.03048 0.00001 0.00000 0.06377 0.06393 8.09441 Y44 4.63373 -0.00003 0.00000 -0.00566 -0.00792 4.62580 Z44 -5.32671 0.00005 0.00000 0.03547 0.03173 -5.29498 X45 7.20038 -0.00032 0.00000 0.09761 0.09788 7.29826 Y45 0.29750 0.00021 0.00000 -0.01498 -0.01735 0.28015 Z45 -5.47440 0.00013 0.00000 0.08621 0.08618 -5.38822 Item Value Threshold Converged? Maximum Force 0.000757 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.097877 0.001800 NO RMS Displacement 0.025580 0.001200 NO Predicted change in Energy=-2.118121D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899908 1.352959 1.023115 2 6 0 -2.231819 1.764539 0.434465 3 1 0 -2.098033 2.115054 -0.590228 4 1 0 -2.588737 2.612784 1.023529 5 6 0 -3.323561 0.692037 0.443539 6 1 0 -3.305629 0.152302 1.396580 7 6 0 -2.430995 -1.422845 -0.355632 8 1 0 -2.168526 -1.484010 0.705150 9 6 0 -1.126202 -1.334310 -1.095986 10 1 0 -1.033197 -0.575415 -1.859786 11 6 0 0.006576 -2.197156 -0.844156 12 6 0 1.414610 -1.717519 -1.063369 13 1 0 1.495511 -1.177096 -2.010655 14 6 0 1.877563 -0.752256 0.028582 15 1 0 2.921269 -0.514057 -0.151368 16 6 0 1.093253 0.547610 0.037169 17 1 0 1.220645 0.958056 -0.970477 18 6 0 1.461535 1.602364 1.065859 19 1 0 2.335428 2.183549 0.787230 20 1 0 1.636670 1.144653 2.039988 21 6 0 0.185775 2.424965 1.139664 22 1 0 0.087532 3.004197 2.050206 23 8 0 -0.295414 0.302990 0.254376 24 1 0 -0.106334 -2.862425 0.004750 25 1 0 -1.057776 0.966325 2.036420 26 8 0 -3.162680 -0.255149 -0.618739 27 6 0 -3.257094 -2.647855 -0.725696 28 1 0 -2.716529 -3.570087 -0.521680 29 1 0 -4.162061 -2.631096 -0.122277 30 1 0 -3.527556 -2.620190 -1.779540 31 6 0 -4.692903 1.315663 0.251412 32 1 0 -5.460042 0.543287 0.231506 33 1 0 -4.912506 2.005802 1.065274 34 1 0 -4.729061 1.868721 -0.688552 35 8 0 -0.688361 -2.818567 -1.974292 36 17 0 0.146390 3.632014 -0.207303 37 1 0 2.080802 -2.577085 -1.107770 38 35 0 1.866805 -1.640104 1.783431 39 1 0 -0.280527 -2.559941 -2.812268 40 8 0 3.131068 0.719137 -2.612019 41 6 0 3.652467 1.925969 -2.078884 42 1 0 2.803633 2.565689 -1.836458 43 1 0 4.229921 1.749121 -1.166139 44 1 0 4.283377 2.447869 -2.801980 45 1 0 3.862071 0.148248 -2.851321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513240 0.000000 3 H 2.149225 1.091217 0.000000 4 H 2.106966 1.092661 1.758618 0.000000 5 C 2.578143 1.530438 2.143728 2.136732 0.000000 6 H 2.714507 2.162878 3.042711 2.589802 1.095410 7 C 3.456915 3.289884 3.561268 4.267701 2.430653 8 H 3.123922 3.260421 3.825733 4.130577 2.477444 9 C 3.429753 3.628709 3.619165 4.712844 3.362232 10 H 3.470952 3.489364 3.159791 4.571414 3.486762 11 C 4.112387 4.726554 4.805103 5.775761 4.592974 12 C 4.374728 5.259722 5.220262 6.255674 5.525125 13 H 4.619845 5.340863 5.076359 6.344332 5.721904 14 C 3.624275 4.835909 4.940623 5.679899 5.413859 15 H 4.412091 5.664761 5.683152 6.443422 6.387995 16 C 2.365030 3.562985 3.610376 4.335309 4.437820 17 H 2.937192 3.813632 3.535089 4.607122 4.766552 18 C 2.374961 3.750443 3.959293 4.174619 4.910511 19 H 3.348570 4.599975 4.643023 4.948483 5.862328 20 H 2.740738 4.234049 4.669873 4.587228 5.230430 21 C 1.530192 2.603504 2.881727 2.783286 3.975307 22 H 2.180950 3.086545 3.541067 2.893041 4.423010 23 O 1.434854 2.432740 2.691908 3.344559 3.058891 24 H 4.408660 5.109905 5.394085 6.097388 4.814279 25 H 1.095991 2.140510 3.049753 2.465891 2.783215 26 O 3.225187 2.460666 2.598490 3.354325 1.432299 27 C 4.961973 4.676150 4.903782 5.583978 3.539267 28 H 5.470182 5.441267 5.719097 6.374316 4.412011 29 H 5.275060 4.832949 5.196646 5.593433 3.473679 30 H 5.526782 5.080019 5.087291 6.010207 3.994314 31 C 3.870882 2.508372 2.842664 2.589633 1.516878 32 H 4.698621 3.457466 3.801158 3.626915 2.152123 33 H 4.065578 2.764454 3.267091 2.402097 2.153434 34 H 4.225900 2.740116 2.644363 2.840042 2.154448 35 O 5.141091 5.402705 5.314454 6.488291 5.011439 36 Cl 2.793342 3.091150 2.735915 3.167759 4.594303 37 H 5.373132 6.310855 6.304497 7.299437 6.503912 38 Br 4.146228 5.496365 5.954445 6.206155 5.845862 39 H 5.514035 5.748908 5.486015 6.840925 5.516856 40 O 5.464860 6.255756 5.777518 7.036994 7.141387 41 C 5.538488 6.400609 5.943071 7.003521 7.519985 42 H 4.833640 5.581640 5.077646 6.104047 6.800843 43 H 5.591504 6.657046 6.364635 7.213505 7.795100 44 H 6.534265 7.306798 6.762027 7.866872 8.454694 45 H 6.256119 7.109450 6.671110 7.918417 7.923706 6 7 8 9 10 6 H 0.000000 7 C 2.513229 0.000000 8 H 2.109169 1.094481 0.000000 9 C 3.629435 1.502813 2.086370 0.000000 10 H 4.037009 2.221364 2.948459 1.080723 0.000000 11 C 4.638055 2.603837 2.764054 1.446067 2.177768 12 C 5.641652 3.921276 4.002631 2.569755 2.816103 13 H 6.035520 4.268131 4.571101 2.781136 2.603679 14 C 5.436463 4.377326 4.167019 3.259762 3.474151 15 H 6.450925 5.432711 5.251709 4.236407 4.308161 16 C 4.621086 4.056761 3.900370 3.122762 3.062909 17 H 5.171011 4.402409 4.500877 3.283046 2.867439 18 C 4.993787 5.130723 4.778405 4.471466 4.418801 19 H 6.026508 6.085311 5.808901 5.282492 5.095705 20 H 5.081835 5.373726 4.813645 4.859326 5.029419 21 C 4.173836 4.887642 4.583844 4.566351 4.414167 22 H 4.480410 5.632916 5.200286 5.494935 5.418274 23 O 3.223156 2.812708 2.627759 2.279131 2.405327 24 H 4.610993 2.757954 2.577445 2.141701 3.092891 25 H 2.474848 3.649079 3.001697 3.887103 4.190225 26 O 2.061059 1.402891 2.061825 2.353634 2.485451 27 C 3.513871 1.523166 2.141690 2.530457 3.244516 28 H 4.228823 2.172499 2.481358 2.803153 3.686760 29 H 3.284464 2.123891 2.444304 3.441831 4.127293 30 H 4.221813 2.159536 3.051484 2.808422 3.226356 31 C 2.142277 3.603354 3.796910 4.643188 4.628908 32 H 2.480274 3.658624 3.894656 4.906095 5.022147 33 H 2.475334 4.464582 4.453976 5.492129 5.501609 34 H 3.052873 4.028195 4.442921 4.837975 4.583122 35 O 5.199897 2.757693 3.339362 1.779366 2.272389 36 Cl 5.157255 5.675959 5.689034 5.203231 4.671679 37 H 6.537199 4.717446 4.747451 3.439405 3.777459 38 Br 5.487845 4.805609 4.179827 4.164450 4.776673 39 H 5.849949 3.457248 4.134537 2.272216 2.326387 40 O 7.604028 6.373062 6.628964 4.963804 4.425248 41 C 7.977458 7.154905 7.298134 5.867809 5.316048 42 H 7.321206 6.745560 6.897985 5.585865 4.958663 43 H 8.117997 7.422001 7.409115 6.180657 5.795259 44 H 8.971652 8.127105 8.329867 6.817539 6.188209 45 H 8.331903 6.949783 7.188940 5.491999 5.046828 11 12 13 14 15 11 C 0.000000 12 C 1.503551 0.000000 13 H 2.148993 1.093597 0.000000 14 C 2.519921 1.529188 2.117769 0.000000 15 H 3.436308 2.133094 2.435027 1.085561 0.000000 16 C 3.080802 2.538753 2.707398 1.518179 2.122340 17 H 3.383088 2.684205 2.390899 2.086822 2.393779 18 C 4.494598 3.944292 4.146263 2.606388 2.844592 19 H 5.222600 4.414856 4.452815 3.066616 2.915691 20 H 4.705654 4.227548 4.670991 2.775256 3.033736 21 C 5.033057 4.850110 4.961327 3.767145 4.217528 22 H 5.952979 5.809483 5.996350 4.626242 5.025446 23 O 2.747490 2.956872 3.244755 2.426181 3.343538 24 H 1.084422 2.182878 3.077027 2.896416 3.834786 25 H 4.408874 4.787944 5.243314 3.949829 4.776060 26 O 3.723760 4.825744 4.948349 5.105898 6.107365 27 C 3.296772 4.775391 5.138239 5.525118 6.561639 28 H 3.066632 4.559797 5.068011 5.417439 6.423490 29 H 4.252875 5.728834 6.139072 6.326915 7.392988 30 H 3.680216 5.074714 5.231361 5.997816 6.976682 31 C 5.968691 6.944823 7.044662 6.891805 7.841284 32 H 6.208944 7.351788 7.507777 7.453862 8.456414 33 H 6.745973 7.643732 7.788123 7.401800 8.318530 34 H 6.243543 7.123644 7.054804 7.143619 8.030800 35 O 1.465025 2.542553 2.732223 3.855530 4.654380 36 Cl 5.865522 5.564057 5.310343 4.719578 4.989287 37 H 2.125148 1.088410 1.765711 2.159307 2.424289 38 Br 3.267258 2.883530 3.840225 1.966694 2.474535 39 H 2.021759 2.577172 2.389384 3.999439 4.638700 40 O 4.625208 3.358845 2.575342 3.272468 2.760360 41 C 5.640676 4.394801 3.779699 3.842471 3.194322 42 H 5.611852 4.568689 3.968623 3.917236 3.512577 43 H 5.789078 4.467005 4.093037 3.635634 2.804337 44 H 6.610624 5.348182 4.640987 4.903144 4.201677 45 H 4.939076 3.559203 2.839694 3.611512 2.934877 16 17 18 19 20 16 C 0.000000 17 H 1.095465 0.000000 18 C 1.518664 2.149378 0.000000 19 H 2.186753 2.415390 1.085864 0.000000 20 H 2.159409 3.044798 1.090458 1.771150 0.000000 21 C 2.358702 2.770465 1.519764 2.191689 2.134216 22 H 3.331458 3.820362 2.195896 2.705847 2.420297 23 O 1.426679 2.056164 2.331040 3.277463 2.762201 24 H 3.615024 4.160290 4.849588 5.660064 4.820469 25 H 2.966354 3.772625 2.773709 3.815226 2.700343 26 O 4.380366 4.561702 5.260379 6.176827 5.662335 27 C 5.451465 5.754360 6.598446 7.543720 6.780932 28 H 5.637569 6.017213 6.835990 7.767873 6.909505 29 H 6.143934 6.524951 7.138535 8.137898 7.249617 30 H 5.889590 6.000320 7.128624 8.002425 7.445271 31 C 5.840840 6.049046 6.214711 7.101956 6.579646 32 H 6.556177 6.800616 7.051668 7.985527 7.348167 33 H 6.265178 6.546571 6.386795 7.255443 6.677076 34 H 6.014262 6.025595 6.439906 7.223854 6.963601 35 O 4.307119 4.349119 5.780069 6.464555 6.101419 36 Cl 3.235716 2.981024 2.733135 2.806962 3.668544 37 H 3.471291 3.640871 4.751416 5.130253 4.894586 38 Br 2.904120 3.840830 3.345558 3.978988 2.806004 39 H 4.434348 4.245235 5.949743 6.503869 6.398754 40 O 3.346686 2.530110 4.134516 3.785821 4.904637 41 C 3.595431 2.842389 3.846337 3.164735 4.651774 42 H 3.241684 2.416662 3.339560 2.692394 4.290452 43 H 3.567950 3.117661 3.559117 2.755627 4.167684 44 H 4.674253 3.867075 4.861877 4.092286 5.669928 45 H 4.021096 3.342229 4.818851 4.439836 5.465358 21 22 23 24 25 21 C 0.000000 22 H 1.083627 0.000000 23 O 2.349054 3.266217 0.000000 24 H 5.415704 6.216006 3.180867 0.000000 25 H 2.116181 2.337701 2.048631 4.437595 0.000000 26 O 4.635423 5.320760 3.048781 4.065449 3.601734 27 C 6.408308 7.130066 4.294133 3.241431 5.052581 28 H 6.864699 7.595958 4.633011 2.755183 5.465746 29 H 6.786746 7.384799 4.868438 4.064304 5.219003 30 H 6.911163 7.705163 4.809214 3.866151 5.790030 31 C 5.081441 5.379532 4.512586 6.209177 4.064780 32 H 6.020026 6.335560 5.170266 6.349211 4.776674 33 H 5.116024 5.193001 4.987450 6.922689 4.108841 34 H 5.273272 5.655941 4.795608 6.650865 4.660271 35 O 6.160801 7.120616 3.855578 2.063319 5.526996 36 Cl 1.809099 2.343921 3.389799 6.502812 3.686490 37 H 5.801948 6.715404 3.974504 2.470361 5.682637 38 Br 4.445795 4.980615 3.284634 2.924218 3.925640 39 H 6.378440 7.398564 4.195343 2.838561 6.045531 40 O 5.065543 6.018385 4.486666 5.491432 6.262228 41 C 4.756680 5.560640 4.864558 6.434191 6.327956 42 H 3.966142 4.761895 4.369837 6.428247 5.698037 43 H 4.704106 5.392539 4.958610 6.437425 6.231284 44 H 5.685721 6.438814 5.908226 7.439523 7.357513 45 H 5.884434 6.813850 5.191722 5.741910 6.983134 26 27 28 29 30 26 O 0.000000 27 C 2.396955 0.000000 28 H 3.346235 1.088276 0.000000 29 H 2.624949 1.087824 1.769404 0.000000 30 H 2.659701 1.088348 1.772648 1.774609 0.000000 31 C 2.359279 4.327328 5.326752 3.999793 4.579710 32 H 2.576488 3.994071 5.001400 3.447698 4.217392 33 H 3.318085 5.253997 6.199297 4.845025 5.604539 34 H 2.639933 4.750529 5.801618 4.570614 4.773279 35 O 3.811940 2.861209 2.605442 3.941027 2.852772 36 Cl 5.121451 7.161647 7.756636 7.602402 7.420233 37 H 5.755402 5.352020 4.933959 6.320400 5.648612 38 Br 5.743191 5.793584 5.481362 6.400079 6.538690 39 H 4.293069 3.636132 3.493035 4.723073 3.407837 40 O 6.673355 7.463475 7.547274 8.403130 7.495425 41 C 7.303117 8.396011 8.555444 9.255376 8.503522 42 H 6.710950 8.071384 8.357546 8.858097 8.184163 43 H 7.679017 8.693836 8.772826 9.523724 8.924438 44 H 8.216849 9.334669 9.508641 10.212840 9.367031 45 H 7.382024 7.938449 7.907669 8.919592 7.963639 31 32 33 34 35 31 C 0.000000 32 H 1.088790 0.000000 33 H 1.089444 1.770287 0.000000 34 H 1.091198 1.771332 1.768715 0.000000 35 O 6.171059 6.239915 7.096259 6.320684 0.000000 36 Cl 5.384669 6.415986 5.464105 5.206806 6.740107 37 H 7.929941 8.270110 8.638943 8.143413 2.911605 38 Br 7.356182 7.801177 7.730940 7.869435 4.694479 39 H 6.623859 6.761802 7.572091 6.626663 0.967172 40 O 8.352820 9.051173 8.937397 8.173304 5.245005 41 C 8.686078 9.501975 9.124191 8.496252 6.431512 42 H 7.881613 8.755279 8.262706 7.651466 6.418974 43 H 9.045116 9.864220 9.414301 8.972500 6.760650 44 H 9.548754 10.380929 9.985757 9.275022 7.289622 45 H 9.174824 9.826580 9.786901 9.024697 5.502509 36 37 38 39 40 36 Cl 0.000000 37 H 6.565493 0.000000 38 Br 5.892205 3.046765 0.000000 39 H 6.731152 2.912299 5.155346 0.000000 40 O 4.814126 3.772386 5.146296 4.736183 0.000000 41 C 4.325040 4.867307 5.551842 6.010797 1.418638 42 H 3.294257 5.244196 5.627605 6.061050 2.029400 43 H 4.597812 4.830960 5.076528 6.451504 2.087802 44 H 5.024859 5.742111 6.601314 6.775506 2.086244 45 H 5.738792 3.693281 5.353524 4.949438 0.957886 41 42 43 44 45 41 C 0.000000 42 H 1.090198 0.000000 43 H 1.094455 1.774939 0.000000 44 H 1.092381 1.770807 1.779630 0.000000 45 H 1.949585 2.827412 2.353284 2.338416 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 0.869058 1.368625 -1.021665 2 6 0 2.187269 1.810423 -0.424146 3 1 0 2.038866 2.156568 0.600019 4 1 0 2.528070 2.667412 -1.010091 5 6 0 3.303718 0.763631 -0.427330 6 1 0 3.304397 0.224705 -1.380997 7 6 0 2.455580 -1.372355 0.364060 8 1 0 2.201335 -1.438410 -0.698430 9 6 0 1.144412 -1.315049 1.096183 10 1 0 1.028925 -0.559391 1.860123 11 6 0 0.033647 -2.203739 0.836299 12 6 0 -1.386532 -1.757250 1.047020 13 1 0 -1.485995 -1.219930 1.994305 14 6 0 -1.864900 -0.801785 -0.046903 15 1 0 -2.914988 -0.588145 0.126636 16 6 0 -1.111024 0.515991 -0.049217 17 1 0 -1.254322 0.922219 0.958001 18 6 0 -1.497232 1.563053 -1.079191 19 1 0 -2.386167 2.123427 -0.805556 20 1 0 -1.655485 1.102494 -2.054865 21 6 0 -0.240525 2.415205 -1.144065 22 1 0 -0.150023 2.997599 -2.053392 23 8 0 0.284310 0.304002 -0.257824 24 1 0 0.167393 -2.865237 -0.012526 25 1 0 1.042305 0.986919 -2.034326 26 8 0 3.158200 -0.188246 0.632969 27 6 0 3.307610 -2.578226 0.738167 28 1 0 2.789965 -3.512557 0.529806 29 1 0 4.215748 -2.539727 0.140536 30 1 0 3.570669 -2.545469 1.793737 31 6 0 4.656926 1.418739 -0.225879 32 1 0 5.441696 0.664403 -0.201853 33 1 0 4.865557 2.114723 -1.037646 34 1 0 4.674240 1.971423 0.714842 35 8 0 0.735685 -2.810088 1.970222 36 17 0 -0.237790 3.621316 0.204315 37 1 0 -2.032802 -2.632137 1.086334 38 35 0 -1.822352 -1.687153 -1.802522 39 1 0 0.316636 -2.561974 2.805840 40 8 0 -3.169032 0.637043 2.587116 41 6 0 -3.714994 1.832017 2.051864 42 1 0 -2.879763 2.491593 1.815475 43 1 0 -4.282377 1.642813 1.135289 44 1 0 -4.362454 2.338272 2.771444 45 1 0 -3.888049 0.049025 2.821199 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2517089 0.2096836 0.1599111 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 2488.4154668241 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 = 2488.3709055649 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= 1.11D-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= 0.999983 -0.001676 0.002371 -0.005059 Ang= -0.67 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= 25299648. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 2902. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1841 8. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 2902. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1888 762. Error on total polarization charges = 0.01631 SCF Done: E(RwB97XD) = -3883.72107802 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 -0.000169966 -0.000080527 0.000011046 2 6 0.000140756 0.000132716 -0.000100639 3 1 -0.000088141 -0.000132112 0.000470481 4 1 0.000209843 -0.000381025 -0.000199854 5 6 -0.000035315 -0.000091870 -0.000034133 6 1 0.000027150 0.000068442 -0.000121003 7 6 -0.000024775 0.000132519 0.000003441 8 1 -0.000001391 -0.000019070 -0.000005947 9 6 -0.000070701 0.000112829 0.000357837 10 1 0.000067628 0.000038580 -0.000040610 11 6 -0.000044372 0.000061701 -0.000005166 12 6 -0.000039298 -0.000005602 -0.000031487 13 1 -0.000034598 -0.000051334 0.000057266 14 6 -0.000019599 0.000010873 0.000018697 15 1 -0.000042608 0.000052658 0.000010949 16 6 -0.000030114 -0.000101720 -0.000039172 17 1 -0.000014329 -0.000047993 0.000088396 18 6 -0.000002570 0.000004128 0.000035269 19 1 -0.000015818 0.000001333 -0.000027150 20 1 -0.000000523 0.000009136 -0.000018281 21 6 0.000019596 -0.000026837 0.000022645 22 1 0.000013903 0.000000938 -0.000008446 23 8 -0.000159658 0.000164071 -0.000125373 24 1 -0.000002698 0.000013407 0.000001411 25 1 0.000069022 0.000059246 -0.000328679 26 8 0.000026253 0.000114993 0.000155831 27 6 0.000049037 0.000041671 0.000014861 28 1 -0.000039877 0.000042061 -0.000024712 29 1 0.000031797 -0.000015046 -0.000009369 30 1 0.000007760 0.000005452 0.000014942 31 6 0.000016773 -0.000006314 -0.000017953 32 1 0.000024378 0.000032238 -0.000004076 33 1 0.000036653 -0.000072345 -0.000044826 34 1 -0.000005736 -0.000076920 0.000107951 35 8 0.000193751 0.000000074 -0.000259734 36 17 -0.000022388 -0.000035986 0.000032826 37 1 -0.000005674 0.000050738 0.000001869 38 35 0.000015367 0.000035862 -0.000083290 39 1 -0.000140362 -0.000120945 0.000172044 40 8 0.000853350 -0.000251066 -0.000033763 41 6 -0.000075979 0.000043686 0.000265997 42 1 0.000517321 -0.000488498 -0.000151372 43 1 -0.000396139 0.000121076 -0.000617389 44 1 -0.000076171 -0.000037687 0.000184101 45 1 -0.000761536 0.000692468 0.000304567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853350 RMS 0.000180548 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 --- -0.02925 0.00008 0.00021 0.00026 0.00042 Eigenvalues --- 0.00053 0.00083 0.00112 0.00139 0.00193 Eigenvalues --- 0.00227 0.00265 0.00285 0.00305 0.00458 Eigenvalues --- 0.00519 0.00666 0.00727 0.00781 0.00961 Eigenvalues --- 0.01067 0.01193 0.01511 0.01614 0.01890 Eigenvalues --- 0.02000 0.02050 0.02275 0.02542 0.02625 Eigenvalues --- 0.02819 0.03297 0.03494 0.03631 0.03941 Eigenvalues --- 0.04227 0.04628 0.04941 0.04977 0.05022 Eigenvalues --- 0.05229 0.05287 0.05516 0.05744 0.05922 Eigenvalues --- 0.06052 0.06228 0.06296 0.06457 0.06792 Eigenvalues --- 0.07077 0.07275 0.07664 0.08284 0.08798 Eigenvalues --- 0.09359 0.09437 0.09530 0.09669 0.09773 Eigenvalues --- 0.09992 0.10715 0.11235 0.11421 0.11628 Eigenvalues --- 0.12650 0.13108 0.13157 0.13369 0.13651 Eigenvalues --- 0.13949 0.14825 0.15486 0.16155 0.16820 Eigenvalues --- 0.17675 0.18389 0.18788 0.19036 0.19314 Eigenvalues --- 0.20868 0.21979 0.24365 0.25137 0.25777 Eigenvalues --- 0.28022 0.31269 0.32775 0.34832 0.36070 Eigenvalues --- 0.37255 0.40152 0.43374 0.45854 0.48296 Eigenvalues --- 0.51207 0.52382 0.56117 0.59091 0.60535 Eigenvalues --- 0.63170 0.65617 0.67467 0.69660 0.72568 Eigenvalues --- 0.73167 0.74195 0.74899 0.76779 0.77580 Eigenvalues --- 0.80349 0.81775 0.82494 0.83425 0.84749 Eigenvalues --- 0.85075 0.86431 0.86794 0.87157 0.87782 Eigenvalues --- 0.88745 0.89183 0.89868 0.92572 0.93310 Eigenvalues --- 0.94310 1.07384 1.11123 1.15022 Eigenvectors required to have negative eigenvalues: Y9 Z9 Y35 X35 X39 1 0.43424 0.41560 -0.38707 0.37756 0.18634 Z11 Y7 Z8 Z7 X27 1 -0.17689 0.13671 0.13580 0.11173 0.11061 RFO step: Lambda0=3.231370792D-06 Lambda=-5.96173516D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.581 TrRot= -0.002845 0.003793 -0.000992 -1.105700 -0.001247 1.106005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.70058 -0.00017 0.00000 -0.00183 -0.00653 -1.70711 Y1 2.55672 -0.00008 0.00000 0.00398 0.00940 2.56612 Z1 1.93341 0.00001 0.00000 -0.00939 -0.01419 1.91922 X2 -4.21753 0.00014 0.00000 -0.01701 -0.02134 -4.23887 Y2 3.33449 0.00013 0.00000 0.00093 0.00437 3.33887 Z2 0.82102 -0.00010 0.00000 0.02356 0.01649 0.83751 X3 -3.96471 -0.00009 0.00000 -0.04000 -0.04346 -4.00816 Y3 3.99687 -0.00013 0.00000 0.02326 0.02462 4.02149 Z3 -1.11537 0.00047 0.00000 0.02820 0.02049 -1.09488 X4 -4.89200 0.00021 0.00000 -0.01656 -0.02200 -4.91401 Y4 4.93745 -0.00038 0.00000 -0.01576 -0.01126 4.92619 Z4 1.93419 -0.00020 0.00000 0.04801 0.03879 1.97298 X5 -6.28062 -0.00004 0.00000 -0.00230 -0.00601 -6.28663 Y5 1.30776 -0.00009 0.00000 -0.01324 -0.01040 1.29736 Z5 0.83817 -0.00003 0.00000 0.02140 0.01545 0.85362 X6 -6.24673 0.00003 0.00000 0.01641 0.01200 -6.23473 Y6 0.28781 0.00007 0.00000 -0.02672 -0.02187 0.26594 Z6 2.63915 -0.00012 0.00000 0.01345 0.00868 2.64784 X7 -4.59392 -0.00002 0.00000 -0.00559 -0.00724 -4.60115 Y7 -2.68879 0.00013 0.00000 -0.00307 -0.00143 -2.69022 Z7 -0.67205 0.00000 0.00000 -0.00624 -0.00681 -0.67885 X8 -4.09792 0.00000 0.00000 -0.00416 -0.00688 -4.10480 Y8 -2.80437 -0.00002 0.00000 -0.01460 -0.01058 -2.81495 Z8 1.33254 -0.00001 0.00000 -0.00735 -0.00750 1.32504 X9 -2.12821 -0.00007 0.00000 -0.00729 -0.00820 -2.13641 Y9 -2.52148 0.00011 0.00000 -0.00607 -0.00524 -2.52672 Z9 -2.07111 0.00036 0.00000 -0.00996 -0.00933 -2.08044 X10 -1.95246 0.00007 0.00000 -0.00964 -0.01018 -1.96264 Y10 -1.08738 0.00004 0.00000 -0.01281 -0.01355 -1.10092 Z10 -3.51449 -0.00004 0.00000 -0.01699 -0.01785 -3.53233 X11 0.01243 -0.00004 0.00000 -0.00385 -0.00455 0.00788 Y11 -4.15202 0.00006 0.00000 0.00180 0.00382 -4.14820 Z11 -1.59522 -0.00001 0.00000 0.00087 0.00451 -1.59072 X12 2.67323 -0.00004 0.00000 -0.00532 -0.00606 2.66717 Y12 -3.24564 -0.00001 0.00000 0.00346 0.00583 -3.23981 Z12 -2.00948 -0.00003 0.00000 -0.00319 0.00093 -2.00855 X13 2.82611 -0.00003 0.00000 -0.00686 -0.00690 2.81920 Y13 -2.22439 -0.00005 0.00000 -0.00315 -0.00274 -2.22713 Z13 -3.79959 0.00006 0.00000 -0.00693 -0.00386 -3.80345 X14 3.54808 -0.00002 0.00000 -0.00786 -0.01030 3.53778 Y14 -1.42156 0.00001 0.00000 0.01070 0.01563 -1.40593 Z14 0.05401 0.00002 0.00000 -0.00846 -0.00590 0.04811 X15 5.52040 -0.00004 0.00000 -0.00647 -0.00886 5.51153 Y15 -0.97143 0.00005 0.00000 0.00710 0.01225 -0.95918 Z15 -0.28604 0.00001 0.00000 -0.00461 -0.00145 -0.28749 X16 2.06595 -0.00003 0.00000 -0.00362 -0.00681 2.05913 Y16 1.03483 -0.00010 0.00000 0.01343 0.01790 1.05273 Z16 0.07024 -0.00004 0.00000 -0.02192 -0.02293 0.04731 X17 2.30669 -0.00001 0.00000 0.00852 0.00615 2.31284 Y17 1.81046 -0.00005 0.00000 0.00878 0.01121 1.82168 Z17 -1.83394 0.00009 0.00000 -0.02223 -0.02396 -1.85789 X18 2.76190 0.00000 0.00000 -0.00614 -0.01103 2.75087 Y18 3.02803 0.00000 0.00000 0.01478 0.02163 3.04966 Z18 2.01418 0.00004 0.00000 -0.02143 -0.02428 1.98990 X19 4.41332 -0.00002 0.00000 -0.00902 -0.01394 4.39938 Y19 4.12631 0.00000 0.00000 0.01799 0.02476 4.15107 Z19 1.48765 -0.00003 0.00000 -0.02379 -0.02694 1.46071 X20 3.09286 0.00000 0.00000 -0.00106 -0.00671 3.08614 Y20 2.16308 0.00001 0.00000 0.01573 0.02474 2.18782 Z20 3.85502 -0.00002 0.00000 -0.02198 -0.02368 3.83134 X21 0.35106 0.00002 0.00000 -0.00852 -0.01396 0.33711 Y21 4.58252 -0.00003 0.00000 0.00985 0.01612 4.59864 Z21 2.15365 0.00002 0.00000 -0.01610 -0.02203 2.13163 X22 0.16541 0.00001 0.00000 -0.00628 -0.01301 0.15240 Y22 5.67711 0.00000 0.00000 0.01148 0.01962 5.69673 Z22 3.87433 -0.00001 0.00000 -0.01686 -0.02411 3.85022 X23 -0.55825 -0.00016 0.00000 -0.00811 -0.01138 -0.56963 Y23 0.57257 0.00016 0.00000 0.02161 0.02573 0.59830 Z23 0.48070 -0.00013 0.00000 -0.03767 -0.03965 0.44105 X24 -0.20094 0.00000 0.00000 -0.00228 -0.00349 -0.20443 Y24 -5.40920 0.00001 0.00000 0.01051 0.01426 -5.39493 Z24 0.00898 0.00000 0.00000 0.00798 0.01290 0.02187 X25 -1.99891 0.00007 0.00000 0.02189 0.01635 -1.98256 Y25 1.82609 0.00006 0.00000 -0.01035 -0.00288 1.82321 Z25 3.84828 -0.00033 0.00000 -0.01071 -0.01483 3.83344 X26 -5.97660 0.00003 0.00000 0.00331 0.00126 -5.97534 Y26 -0.48216 0.00011 0.00000 0.00518 0.00585 -0.47631 Z26 -1.16925 0.00016 0.00000 0.00585 0.00205 -1.16719 X27 -6.15501 0.00005 0.00000 -0.01565 -0.01619 -6.17121 Y27 -5.00372 0.00004 0.00000 0.00721 0.00758 -4.99614 Z27 -1.37137 0.00001 0.00000 -0.01763 -0.01650 -1.38787 X28 -5.13350 -0.00004 0.00000 -0.02356 -0.02378 -5.15728 Y28 -6.74649 0.00004 0.00000 0.00055 0.00164 -6.74484 Z28 -0.98583 -0.00002 0.00000 -0.02733 -0.02368 -1.00952 X29 -7.86516 0.00003 0.00000 -0.01548 -0.01668 -7.88183 Y29 -4.97205 -0.00002 0.00000 0.00916 0.01028 -4.96177 Z29 -0.23107 -0.00001 0.00000 -0.01749 -0.01735 -0.24842 X30 -6.66611 0.00001 0.00000 -0.01581 -0.01527 -6.68138 Y30 -4.95144 0.00001 0.00000 0.02021 0.01821 -4.93323 Z30 -3.36284 0.00001 0.00000 -0.01727 -0.01650 -3.37934 X31 -8.86830 0.00002 0.00000 -0.01400 -0.01788 -8.88618 Y31 2.48624 -0.00001 0.00000 -0.03058 -0.02891 2.45733 Z31 0.47510 -0.00002 0.00000 0.04675 0.03806 0.51316 X32 -10.31798 0.00002 0.00000 -0.00274 -0.00615 -10.32413 Y32 1.02666 0.00003 0.00000 -0.04192 -0.04073 0.98593 Z32 0.43748 0.00000 0.00000 0.04618 0.03832 0.47580 X33 -9.28329 0.00004 0.00000 -0.01435 -0.01949 -9.30278 Y33 3.79042 -0.00007 0.00000 -0.04480 -0.04153 3.74888 Z33 2.01308 -0.00004 0.00000 0.05887 0.04851 2.06158 X34 -8.93663 -0.00001 0.00000 -0.03409 -0.03730 -8.97393 Y34 3.53137 -0.00008 0.00000 -0.01855 -0.01888 3.51249 Z34 -1.30118 0.00011 0.00000 0.05448 0.04456 -1.25662 X35 -1.30081 0.00019 0.00000 -0.00300 -0.00214 -1.30295 Y35 -5.32632 0.00000 0.00000 -0.01265 -0.01340 -5.33972 Z35 -3.73087 -0.00026 0.00000 0.00774 0.01198 -3.71890 X36 0.27664 -0.00002 0.00000 -0.02206 -0.02677 0.24987 Y36 6.86351 -0.00004 0.00000 0.00451 0.00792 6.87143 Z36 -0.39175 0.00003 0.00000 -0.02043 -0.02893 -0.42068 X37 3.93215 -0.00001 0.00000 -0.00349 -0.00368 3.92846 Y37 -4.86998 0.00005 0.00000 0.00463 0.00729 -4.86269 Z37 -2.09338 0.00000 0.00000 0.00255 0.00917 -2.08421 X38 3.52775 0.00002 0.00000 -0.02004 -0.02383 3.50392 Y38 -3.09935 0.00004 0.00000 0.02288 0.03149 -3.06785 Z38 3.37020 -0.00008 0.00000 -0.00194 0.00246 3.37265 X39 -0.53012 -0.00014 0.00000 -0.00519 -0.00359 -0.53371 Y39 -4.83759 -0.00012 0.00000 -0.02186 -0.02415 -4.86173 Z39 -5.31442 0.00017 0.00000 0.00403 0.00816 -5.30626 X40 5.91686 0.00085 0.00000 0.04975 0.04923 5.96610 Y40 1.35897 -0.00025 0.00000 -0.00727 -0.00714 1.35184 Z40 -4.93600 -0.00003 0.00000 0.02577 0.02661 -4.90939 X41 6.90216 -0.00008 0.00000 0.08207 0.08031 6.98247 Y41 3.63955 0.00004 0.00000 -0.02050 -0.01894 3.62061 Z41 -3.92852 0.00027 0.00000 0.01829 0.01717 -3.91135 X42 5.29810 0.00052 0.00000 0.10051 0.09810 5.39620 Y42 4.84845 -0.00049 0.00000 -0.02636 -0.02471 4.82374 Z42 -3.47040 -0.00015 0.00000 0.07548 0.07213 -3.39827 X43 7.99339 -0.00040 0.00000 0.12721 0.12461 8.11801 Y43 3.30536 0.00012 0.00000 -0.03973 -0.03594 3.26942 Z43 -2.20368 -0.00062 0.00000 -0.02041 -0.02050 -2.22418 X44 8.09441 -0.00008 0.00000 0.04355 0.04226 8.13667 Y44 4.62580 -0.00004 0.00000 -0.00611 -0.00574 4.62006 Z44 -5.29498 0.00018 0.00000 -0.00256 -0.00415 -5.29913 X45 7.29826 -0.00076 0.00000 0.03121 0.03130 7.32956 Y45 0.28015 0.00069 0.00000 -0.00213 -0.00214 0.27801 Z45 -5.38822 0.00030 0.00000 -0.02329 -0.02050 -5.40871 Item Value Threshold Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.124613 0.001800 NO RMS Displacement 0.025495 0.001200 NO Predicted change in Energy=-2.457360D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903364 1.357932 1.015608 2 6 0 -2.243112 1.766854 0.443190 3 1 0 -2.121029 2.128080 -0.579387 4 1 0 -2.600381 2.606826 1.044057 5 6 0 -3.326744 0.686532 0.451715 6 1 0 -3.299278 0.140729 1.401176 7 6 0 -2.434825 -1.423603 -0.359234 8 1 0 -2.172169 -1.489609 0.701182 9 6 0 -1.130541 -1.337084 -1.100922 10 1 0 -1.038583 -0.582584 -1.869230 11 6 0 0.004171 -2.195132 -0.841770 12 6 0 1.411405 -1.714435 -1.062878 13 1 0 1.491858 -1.178545 -2.012700 14 6 0 1.872114 -0.743986 0.025459 15 1 0 2.916579 -0.507575 -0.152135 16 6 0 1.089647 0.557083 0.025034 17 1 0 1.223902 0.963989 -0.983155 18 6 0 1.455699 1.613810 1.053012 19 1 0 2.328051 2.196650 0.772973 20 1 0 1.633117 1.157744 2.027459 21 6 0 0.178390 2.433498 1.128009 22 1 0 0.080647 3.014578 2.037449 23 8 0 -0.301435 0.316605 0.233396 24 1 0 -0.108182 -2.854876 0.011574 25 1 0 -1.049125 0.964800 2.028571 26 8 0 -3.162012 -0.252051 -0.617652 27 6 0 -3.265662 -2.643845 -0.734429 28 1 0 -2.729115 -3.569218 -0.534213 29 1 0 -4.170885 -2.625656 -0.131461 30 1 0 -3.535635 -2.610554 -1.788272 31 6 0 -4.702366 1.300364 0.271552 32 1 0 -5.463296 0.521734 0.251783 33 1 0 -4.922820 1.983823 1.090943 34 1 0 -4.748800 1.858732 -0.664973 35 8 0 -0.689491 -2.825659 -1.967955 36 17 0 0.132227 3.636204 -0.222614 37 1 0 2.078853 -2.573227 -1.102915 38 35 0 1.854194 -1.623439 1.784731 39 1 0 -0.282426 -2.572719 -2.807950 40 8 0 3.157122 0.715361 -2.597939 41 6 0 3.694965 1.915947 -2.069798 42 1 0 2.855546 2.552614 -1.798288 43 1 0 4.295863 1.730101 -1.176986 44 1 0 4.305740 2.444831 -2.804178 45 1 0 3.878637 0.147117 -2.862167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513210 0.000000 3 H 2.149383 1.091353 0.000000 4 H 2.107229 1.092811 1.759132 0.000000 5 C 2.577116 1.530172 2.143591 2.136821 0.000000 6 H 2.714894 2.162754 3.043101 2.587977 1.095505 7 C 3.460130 3.295398 3.572309 4.270947 2.430190 8 H 3.133245 3.267437 3.837988 4.133002 2.476058 9 C 3.434301 3.640951 3.641488 4.723959 3.365859 10 H 3.479393 3.509705 3.191094 4.593341 3.497587 11 C 4.110686 4.732730 4.824468 5.779173 4.590434 12 C 4.372379 5.267172 5.241830 6.261541 5.523467 13 H 4.619681 5.353202 5.103050 6.357611 5.724576 14 C 3.619631 4.838791 4.955784 5.680554 5.408900 15 H 4.408594 5.670083 5.701466 6.447264 6.385107 16 C 2.365309 3.570109 3.625162 4.342368 4.438842 17 H 2.945421 3.833958 3.564647 4.629648 4.779562 18 C 2.373194 3.751867 3.965121 4.175877 4.908478 19 H 3.347291 4.603152 4.650580 4.952895 5.861771 20 H 2.738184 4.231557 4.672345 4.581421 5.225440 21 C 1.529597 2.603279 2.880245 2.785437 3.974321 22 H 2.181035 3.081937 3.532858 2.888079 4.420935 23 O 1.434759 2.432558 2.693136 3.344762 3.055650 24 H 4.403197 5.109266 5.406537 6.091573 4.805666 25 H 1.096309 2.140637 3.050187 2.464124 2.784144 26 O 3.218863 2.458808 2.598102 3.354085 1.432347 27 C 4.965612 4.678318 4.909735 5.583472 3.535827 28 H 5.478332 5.446575 5.729836 6.375816 4.409152 29 H 5.278394 4.831219 5.196206 5.588130 3.467457 30 H 5.526254 5.080525 5.090891 6.009812 3.991485 31 C 3.871608 2.508984 2.841216 2.592672 1.517097 32 H 4.698472 3.457824 3.800255 3.629269 2.152205 33 H 4.068593 2.765411 3.265095 2.405006 2.153843 34 H 4.226408 2.741338 2.642925 2.845370 2.154829 35 O 5.142939 5.414658 5.340127 6.498893 5.014517 36 Cl 2.792162 3.095158 2.734755 3.182958 4.595625 37 H 5.369895 6.317129 6.325772 7.303264 6.501029 38 Br 4.133309 5.484682 5.955279 6.187647 5.827093 39 H 5.518621 5.765942 5.517650 6.858466 5.524128 40 O 5.473405 6.286225 5.824878 7.070404 7.165314 41 C 5.565585 6.449658 6.007671 7.057251 7.561341 42 H 4.845067 5.624762 5.141230 6.152154 6.838529 43 H 5.654904 6.736803 6.456936 7.297935 7.864213 44 H 6.550334 7.341151 6.808332 7.907569 8.482173 45 H 6.274611 7.143160 6.717983 7.955277 7.949232 6 7 8 9 10 6 H 0.000000 7 C 2.508676 0.000000 8 H 2.101992 1.094453 0.000000 9 C 3.625996 1.502912 2.087063 0.000000 10 H 4.040974 2.221912 2.952072 1.080752 0.000000 11 C 4.625995 2.603229 2.759514 1.446021 2.177917 12 C 5.630606 3.920866 4.000557 2.570084 2.816689 13 H 6.029098 4.267651 4.570231 2.780909 2.603630 14 C 5.423892 4.377167 4.167587 3.261355 3.476789 15 H 6.439716 5.433187 5.252418 4.238804 4.312464 16 C 4.618417 4.061118 3.909676 3.128079 3.068622 17 H 5.178991 4.413180 4.515577 3.294269 2.880253 18 C 4.990089 5.133857 4.787110 4.476142 4.425504 19 H 6.023975 6.088769 5.817701 5.287780 5.102902 20 H 5.074945 5.376598 4.821586 4.862997 5.034968 21 C 4.174396 4.890604 4.593264 4.571512 4.422806 22 H 4.481935 5.636412 5.210422 5.500302 5.427190 23 O 3.222065 2.816183 2.642135 2.280901 2.402699 24 H 4.592138 2.756684 2.568960 2.141624 3.092957 25 H 2.477076 3.650513 3.007876 3.885747 4.193729 26 O 2.061258 1.402895 2.061714 2.353237 2.486895 27 C 3.509386 1.523172 2.142187 2.529958 3.239823 28 H 4.223094 2.172761 2.482169 2.803394 3.682411 29 H 3.280482 2.123845 2.445151 3.441507 4.123749 30 H 4.218768 2.159349 3.051711 2.806894 3.217839 31 C 2.142302 3.599948 3.790834 4.647338 4.642385 32 H 2.479767 3.650933 3.883166 4.904874 5.029542 33 H 2.475708 4.461354 4.447778 5.496733 5.516916 34 H 3.053132 4.027614 4.440359 4.847173 4.601734 35 O 5.192445 2.756798 3.332815 1.778236 2.272223 36 Cl 5.160452 5.675392 5.695402 5.205728 4.677640 37 H 6.523827 4.716777 4.743436 3.439224 3.777342 38 Br 5.460556 4.799188 4.171761 4.161446 4.775246 39 H 5.846446 3.456805 4.130165 2.271571 2.326716 40 O 7.616312 6.391935 6.644353 4.983738 4.451923 41 C 8.007402 7.186999 7.327988 5.899698 5.356245 42 H 7.344087 6.772681 6.918442 5.612928 4.999874 43 H 8.176747 7.477749 7.465219 6.233721 5.855257 44 H 8.990560 8.147254 8.350489 6.837917 6.212983 45 H 8.348568 6.970770 7.210311 5.513320 5.069265 11 12 13 14 15 11 C 0.000000 12 C 1.503419 0.000000 13 H 2.148893 1.093532 0.000000 14 C 2.519350 1.529216 2.118379 0.000000 15 H 3.435923 2.133427 2.437567 1.085512 0.000000 16 C 3.082904 2.539070 2.706758 1.518235 2.121925 17 H 3.389363 2.686162 2.392115 2.086782 2.391913 18 C 4.495017 3.944130 4.146944 2.605469 2.843733 19 H 5.224516 4.416693 4.455461 3.068224 2.918051 20 H 4.704011 4.224778 4.669163 2.771588 3.028397 21 C 5.033349 4.850325 4.963477 3.765730 4.217387 22 H 5.952885 5.809175 5.998126 4.624312 5.024176 23 O 2.749219 2.956226 3.239803 2.427428 3.344177 24 H 1.084472 2.182704 3.076995 2.894412 3.832206 25 H 4.396984 4.773842 5.232819 3.932689 4.759219 26 O 3.721627 4.822130 4.946015 5.098825 6.101743 27 C 3.302223 4.779817 5.139561 5.530248 6.566797 28 H 3.074663 4.567670 5.071277 5.428303 6.433778 29 H 4.256875 5.732350 6.140021 6.331125 7.397219 30 H 3.687637 5.079610 5.232276 6.001454 6.980725 31 C 5.967366 6.946071 7.052035 6.889391 7.841968 32 H 6.202452 7.347810 7.509528 7.447249 8.452510 33 H 6.743462 7.644506 7.796234 7.399144 8.319163 34 H 6.249464 7.132599 7.070165 7.147540 8.038683 35 O 1.465272 2.543177 2.733729 3.856019 4.655584 36 Cl 5.865513 5.565221 5.313644 4.719621 4.992844 37 H 2.124961 1.088400 1.765619 2.159188 2.423363 38 Br 3.263116 2.883265 3.840533 1.966925 2.474926 39 H 2.022516 2.578952 2.392536 4.001814 4.642392 40 O 4.636399 3.362714 2.588916 3.265449 2.745067 41 C 5.659592 4.405474 3.799055 3.845534 3.186969 42 H 5.620175 4.564436 3.978337 3.893683 3.475385 43 H 5.825672 4.494212 4.125662 3.666271 2.821336 44 H 6.624485 5.358059 4.655451 4.908965 4.204736 45 H 4.957784 3.576318 2.859315 3.627476 2.949314 16 17 18 19 20 16 C 0.000000 17 H 1.095465 0.000000 18 C 1.519014 2.149878 0.000000 19 H 2.186604 2.413003 1.085874 0.000000 20 H 2.160060 3.044469 1.090421 1.770873 0.000000 21 C 2.359634 2.776610 1.519550 2.191618 2.133726 22 H 3.332743 3.825703 2.195914 2.705315 2.420350 23 O 1.427009 2.055665 2.332816 3.277180 2.769236 24 H 3.616136 4.165052 4.847625 5.659759 4.816330 25 H 2.958840 3.773214 2.765334 3.807794 2.689173 26 O 4.375425 4.566026 5.253172 6.170151 5.654856 27 C 5.458154 5.764939 6.604076 7.549323 6.788088 28 H 5.649960 6.031406 6.848045 7.780032 6.923539 29 H 6.150408 6.535646 7.143843 8.143022 7.256824 30 H 5.891964 6.006560 7.129626 8.003249 7.448212 31 C 5.844711 6.066967 6.215359 7.105034 6.575856 32 H 6.556960 6.814638 7.050326 7.986368 7.342793 33 H 6.270686 6.566897 6.389355 7.260959 6.673813 34 H 6.021449 6.047725 6.442613 7.229363 6.961999 35 O 4.310485 4.358020 5.782471 6.468527 6.101257 36 Cl 3.234034 2.985115 2.732926 2.808052 3.668551 37 H 3.471259 3.641041 4.750539 5.131548 4.890610 38 Br 2.904434 3.840995 3.342751 3.980109 2.800494 39 H 4.438924 4.255256 5.954421 6.510337 6.400534 40 O 3.343575 2.531142 4.126923 3.774206 4.890051 41 C 3.608672 2.862371 3.854548 3.166796 4.649043 42 H 3.228784 2.418767 3.312225 2.648838 4.251627 43 H 3.619482 3.171978 3.612886 2.809323 4.205505 44 H 4.680950 3.873853 4.867365 4.094980 5.669587 45 H 4.035154 3.353443 4.832230 4.451870 5.474684 21 22 23 24 25 21 C 0.000000 22 H 1.083647 0.000000 23 O 2.347722 3.267974 0.000000 24 H 5.412527 6.212111 3.185097 0.000000 25 H 2.115390 2.340524 2.049841 4.420812 0.000000 26 O 4.627936 5.313687 3.038182 4.061589 3.598266 27 C 6.411675 7.134343 4.299720 3.251267 5.056632 28 H 6.873802 7.606220 4.645694 2.770822 5.472435 29 H 6.789514 7.388636 4.874697 4.071678 5.225180 30 H 6.909496 7.704269 4.807853 3.878991 5.790871 31 C 5.083236 5.379046 4.509703 6.200010 4.067663 32 H 6.020900 6.335470 5.165968 6.335333 4.778932 33 H 5.121126 5.195480 4.987204 6.910773 4.113766 34 H 5.274688 5.653549 4.792105 6.649146 4.662819 35 O 6.164166 7.123535 3.856210 2.063324 5.519885 36 Cl 1.809093 2.344561 3.378720 6.499751 3.687794 37 H 5.801386 6.714037 3.975253 2.470736 5.666400 38 Br 4.438281 4.971975 3.288943 2.917438 3.897140 39 H 6.384851 7.404566 4.195038 2.838959 6.041010 40 O 5.070259 6.019795 4.487436 5.497122 6.257741 41 C 4.781227 5.580302 4.881989 6.446455 6.340954 42 H 3.967942 4.756717 4.369669 6.426525 5.693194 43 H 4.770886 5.454404 5.012215 6.467635 6.279345 44 H 5.700635 6.451153 5.914581 7.449702 7.363459 45 H 5.902615 6.830322 5.204252 5.758912 6.990763 26 27 28 29 30 26 O 0.000000 27 C 2.396886 0.000000 28 H 3.346335 1.088248 0.000000 29 H 2.624540 1.087810 1.769526 0.000000 30 H 2.659414 1.088384 1.772618 1.774485 0.000000 31 C 2.360797 4.316584 5.315619 3.982276 4.571588 32 H 2.578870 3.977826 4.982914 3.423926 4.205821 33 H 3.319469 5.243421 6.187870 4.827730 5.596648 34 H 2.641124 4.741067 5.793001 4.552840 4.765300 35 O 3.815774 2.862045 2.601645 3.941169 2.859910 36 Cl 5.111418 7.158675 7.759026 7.598420 7.411241 37 H 5.752392 5.357669 4.942871 6.325006 5.656287 38 Br 5.728392 5.796579 5.492748 6.401392 6.541483 39 H 4.298246 3.633765 3.485566 4.720859 3.409478 40 O 6.692449 7.483922 7.567321 8.422921 7.517331 41 C 7.336694 8.427648 8.585677 9.287352 8.535224 42 H 6.743223 8.099641 8.382311 8.886143 8.216179 43 H 7.737033 8.746653 8.823052 9.578704 8.974816 44 H 8.235374 9.354391 9.529465 10.232616 9.384889 45 H 7.400535 7.959759 7.930504 8.940908 7.983071 31 32 33 34 35 31 C 0.000000 32 H 1.088885 0.000000 33 H 1.089550 1.770313 0.000000 34 H 1.091333 1.771584 1.768946 0.000000 35 O 6.175970 6.238709 7.099932 6.333977 0.000000 36 Cl 5.391997 6.421437 5.478074 5.213397 6.743672 37 H 7.929615 8.264261 8.637311 8.151742 2.911313 38 Br 7.336676 7.778005 7.708541 7.856595 4.690236 39 H 6.634754 6.766019 7.582657 6.646698 0.967095 40 O 8.387356 9.081300 8.972308 8.218713 5.266131 41 C 8.739337 9.550252 9.179385 8.560021 6.458843 42 H 7.935640 8.805135 8.317100 7.719582 6.443749 43 H 9.124202 9.936937 9.496947 9.060057 6.799584 44 H 9.587277 10.414954 10.027503 9.322252 7.309560 45 H 9.207811 9.854377 9.821722 9.065867 5.523116 36 37 38 39 40 36 Cl 0.000000 37 H 6.566683 0.000000 38 Br 5.887143 3.048125 0.000000 39 H 6.738444 2.912522 5.153542 0.000000 40 O 4.829440 3.769956 5.135698 4.762989 0.000000 41 C 4.366289 4.868199 5.547349 6.042568 1.417609 42 H 3.327669 5.230779 5.592865 6.093876 2.026300 43 H 4.677598 4.841411 5.097032 6.491151 2.084596 44 H 5.049955 5.747541 6.604466 6.799051 2.086367 45 H 5.759910 3.706003 5.369068 4.971408 0.955668 41 42 43 44 45 41 C 0.000000 42 H 1.087974 0.000000 43 H 1.092122 1.771174 0.000000 44 H 1.091824 1.768190 1.777271 0.000000 45 H 1.946880 2.822228 2.349415 2.337792 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 0.862020 1.378832 -1.008997 2 6 0 2.182348 1.827439 -0.421381 3 1 0 2.038495 2.181106 0.601007 4 1 0 2.519323 2.680259 -1.015840 5 6 0 3.299290 0.781558 -0.422049 6 1 0 3.298699 0.238477 -1.373466 7 6 0 2.465543 -1.358242 0.372900 8 1 0 2.216017 -1.428731 -0.690394 9 6 0 1.151620 -1.315127 1.101250 10 1 0 1.028187 -0.566553 1.870941 11 6 0 0.047048 -2.207320 0.827595 12 6 0 -1.376744 -1.771624 1.035570 13 1 0 -1.483707 -1.241826 1.986194 14 6 0 -1.856365 -0.812265 -0.054427 15 1 0 -2.909491 -0.609241 0.113039 16 6 0 -1.115046 0.512620 -0.041747 17 1 0 -1.272347 0.911614 0.966272 18 6 0 -1.503384 1.560964 -1.070131 19 1 0 -2.396387 2.115269 -0.797341 20 1 0 -1.656397 1.102975 -2.047808 21 6 0 -0.251650 2.420439 -1.129243 22 1 0 -0.162779 3.007459 -2.035776 23 8 0 0.284953 0.316476 -0.236386 24 1 0 0.188776 -2.860250 -0.026616 25 1 0 1.030439 0.993983 -2.021626 26 8 0 3.153008 -0.165438 0.642573 27 6 0 3.330254 -2.553215 0.752858 28 1 0 2.825021 -3.494206 0.544146 29 1 0 4.240627 -2.504634 0.159400 30 1 0 3.588185 -2.515175 1.809553 31 6 0 4.653098 1.437463 -0.225645 32 1 0 5.437781 0.682938 -0.200423 33 1 0 4.860483 2.130332 -1.040533 34 1 0 4.672387 1.993741 0.713073 35 8 0 0.748468 -2.819776 1.958936 36 17 0 -0.257062 3.619286 0.225584 37 1 0 -2.017365 -2.650997 1.065946 38 35 0 -1.792813 -1.684589 -1.816189 39 1 0 0.325056 -2.582615 2.795446 40 8 0 -3.213366 0.597043 2.560063 41 6 0 -3.783052 1.782062 2.030155 42 1 0 -2.961218 2.445603 1.769406 43 1 0 -4.368613 1.580635 1.130556 44 1 0 -4.417611 2.289031 2.759810 45 1 0 -3.919428 0.005603 2.814972 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2521224 0.2093283 0.1597397 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 2488.1321931332 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 = 2488.0877148567 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= 1.11D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.54D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.002246 0.002547 -0.003714 Ang= -0.58 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 6.00D-15 for 2902. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1978 487. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2902. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 860 659. Error on total polarization charges = 0.01631 SCF Done: E(RwB97XD) = -3883.72107149 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 -0.000186150 -0.000119463 0.000028021 2 6 0.000158059 0.000174372 -0.000105509 3 1 -0.000100428 -0.000188087 0.000568364 4 1 0.000269160 -0.000428722 -0.000257822 5 6 -0.000069583 -0.000045637 -0.000007119 6 1 0.000027153 0.000139339 -0.000194936 7 6 -0.000081264 0.000042558 -0.000039260 8 1 -0.000010467 -0.000013369 -0.000009762 9 6 0.000040112 -0.000012295 0.000216496 10 1 0.000069771 -0.000013269 -0.000024210 11 6 -0.000053901 0.000069638 -0.000051526 12 6 -0.000009161 -0.000013010 -0.000015261 13 1 -0.000079327 -0.000048008 0.000061580 14 6 -0.000031420 0.000009290 0.000003823 15 1 -0.000046999 0.000002567 0.000011285 16 6 -0.000041365 -0.000069817 -0.000031657 17 1 -0.000019881 -0.000049064 0.000082061 18 6 0.000019818 0.000045486 -0.000002747 19 1 -0.000014457 -0.000021709 -0.000008436 20 1 -0.000000629 0.000006832 -0.000014147 21 6 0.000007197 -0.000029470 0.000022655 22 1 0.000008149 0.000000120 -0.000002130 23 8 -0.000150768 0.000329783 0.000076020 24 1 -0.000000413 0.000039141 -0.000021062 25 1 0.000061225 0.000093865 -0.000425778 26 8 0.000005406 0.000119229 0.000198212 27 6 0.000050384 -0.000004730 0.000017366 28 1 -0.000052079 0.000057284 -0.000027130 29 1 0.000012921 -0.000017449 0.000006458 30 1 0.000023980 0.000004200 0.000016076 31 6 0.000064608 -0.000026729 -0.000072294 32 1 0.000057578 0.000073417 -0.000022758 33 1 0.000076120 -0.000102598 -0.000089987 34 1 -0.000001269 -0.000129549 0.000185583 35 8 0.000071067 0.000061555 -0.000132803 36 17 -0.000020435 -0.000036279 0.000051355 37 1 -0.000007282 0.000040617 -0.000000792 38 35 0.000030335 0.000022883 -0.000072035 39 1 -0.000071630 -0.000049303 0.000136026 40 8 -0.000879490 0.000562717 0.000088154 41 6 0.000063794 -0.000128827 -0.000394843 42 1 -0.000603735 0.000490302 0.000166262 43 1 0.000416977 -0.000065984 0.000639967 44 1 0.000110316 0.000019830 -0.000232816 45 1 0.000888002 -0.000791660 -0.000318940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888002 RMS 0.000204076 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02926 0.00011 0.00021 0.00028 0.00046 Eigenvalues --- 0.00063 0.00082 0.00113 0.00139 0.00193 Eigenvalues --- 0.00227 0.00265 0.00285 0.00305 0.00458 Eigenvalues --- 0.00519 0.00666 0.00727 0.00781 0.00961 Eigenvalues --- 0.01067 0.01193 0.01512 0.01614 0.01890 Eigenvalues --- 0.02001 0.02050 0.02275 0.02542 0.02625 Eigenvalues --- 0.02819 0.03297 0.03494 0.03630 0.03941 Eigenvalues --- 0.04227 0.04628 0.04941 0.04977 0.05022 Eigenvalues --- 0.05229 0.05287 0.05516 0.05744 0.05922 Eigenvalues --- 0.06052 0.06227 0.06296 0.06457 0.06792 Eigenvalues --- 0.07077 0.07276 0.07664 0.08284 0.08798 Eigenvalues --- 0.09360 0.09436 0.09530 0.09669 0.09773 Eigenvalues --- 0.09993 0.10716 0.11238 0.11421 0.11628 Eigenvalues --- 0.12650 0.13109 0.13158 0.13371 0.13652 Eigenvalues --- 0.13949 0.14826 0.15488 0.16156 0.16821 Eigenvalues --- 0.17680 0.18390 0.18789 0.19038 0.19313 Eigenvalues --- 0.20868 0.21980 0.24361 0.25139 0.25778 Eigenvalues --- 0.28020 0.31270 0.32776 0.34835 0.36083 Eigenvalues --- 0.37256 0.40153 0.43374 0.45854 0.48295 Eigenvalues --- 0.51206 0.52383 0.56118 0.59091 0.60535 Eigenvalues --- 0.63167 0.65617 0.67462 0.69659 0.72569 Eigenvalues --- 0.73166 0.74192 0.74899 0.76779 0.77576 Eigenvalues --- 0.80352 0.81777 0.82486 0.83425 0.84745 Eigenvalues --- 0.85076 0.86434 0.86796 0.87158 0.87783 Eigenvalues --- 0.88743 0.89183 0.89868 0.92572 0.93310 Eigenvalues --- 0.94311 1.07384 1.11120 1.15037 Eigenvectors required to have negative eigenvalues: Y9 Z9 Y35 X35 X39 1 0.43434 0.41559 -0.38682 0.37755 0.18637 Z11 Y7 Z8 Z7 X27 1 -0.17700 0.13678 0.13579 0.11172 0.11077 RFO step: Lambda0=2.921474439D-07 Lambda=-4.97398566D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.736 TrRot= -0.000977 0.001095 -0.001755 -1.253231 -0.000638 1.253178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.70711 -0.00019 0.00000 0.00510 0.00388 -1.70323 Y1 2.56612 -0.00012 0.00000 0.00201 0.00435 2.57047 Z1 1.91922 0.00003 0.00000 -0.00969 -0.01334 1.90588 X2 -4.23887 0.00016 0.00000 -0.00465 -0.00561 -4.24448 Y2 3.33887 0.00017 0.00000 -0.00074 0.00110 3.33997 Z2 0.83751 -0.00011 0.00000 0.01441 0.00979 0.84729 X3 -4.00816 -0.00010 0.00000 -0.02223 -0.02277 -4.03094 Y3 4.02149 -0.00019 0.00000 0.00791 0.00856 4.03005 Z3 -1.09488 0.00057 0.00000 0.01697 0.01197 -1.08291 X4 -4.91401 0.00027 0.00000 0.00040 -0.00071 -4.91472 Y4 4.92619 -0.00043 0.00000 -0.00905 -0.00648 4.91971 Z4 1.97298 -0.00026 0.00000 0.02622 0.02050 1.99349 X5 -6.28663 -0.00007 0.00000 0.00357 0.00248 -6.28415 Y5 1.29736 -0.00005 0.00000 -0.00765 -0.00569 1.29167 Z5 0.85362 -0.00001 0.00000 0.02043 0.01664 0.87026 X6 -6.23473 0.00003 0.00000 0.02123 0.01974 -6.21499 Y6 0.26594 0.00014 0.00000 -0.01503 -0.01199 0.25395 Z6 2.64784 -0.00019 0.00000 0.01524 0.01210 2.65994 X7 -4.60115 -0.00008 0.00000 -0.00909 -0.01008 -4.61123 Y7 -2.69022 0.00004 0.00000 -0.00386 -0.00293 -2.69314 Z7 -0.67885 -0.00004 0.00000 -0.00220 -0.00324 -0.68210 X8 -4.10480 -0.00001 0.00000 -0.01009 -0.01148 -4.11629 Y8 -2.81495 -0.00001 0.00000 -0.01776 -0.01565 -2.83060 Z8 1.32504 -0.00001 0.00000 -0.00283 -0.00369 1.32136 X9 -2.13641 0.00004 0.00000 -0.00949 -0.01019 -2.14660 Y9 -2.52672 -0.00001 0.00000 -0.00672 -0.00678 -2.53350 Z9 -2.08044 0.00022 0.00000 -0.00346 -0.00411 -2.08455 X10 -1.96264 0.00007 0.00000 -0.00977 -0.01010 -1.97274 Y10 -1.10092 -0.00001 0.00000 -0.01210 -0.01305 -1.11397 Z10 -3.53233 -0.00002 0.00000 -0.00893 -0.01040 -3.54273 X11 0.00788 -0.00005 0.00000 -0.00918 -0.01006 -0.00218 Y11 -4.14820 0.00007 0.00000 -0.00444 -0.00431 -4.15251 Z11 -1.59072 -0.00005 0.00000 0.00032 0.00108 -1.58964 X12 2.66717 -0.00001 0.00000 -0.01013 -0.01088 2.65629 Y12 -3.23981 -0.00001 0.00000 -0.00550 -0.00576 -3.24558 Z12 -2.00855 -0.00002 0.00000 -0.00645 -0.00571 -2.01426 X13 2.81920 -0.00008 0.00000 -0.01479 -0.01513 2.80408 Y13 -2.22713 -0.00005 0.00000 -0.01126 -0.01262 -2.23975 Z13 -3.80345 0.00006 0.00000 -0.00999 -0.00983 -3.81328 X14 3.53778 -0.00003 0.00000 -0.00732 -0.00838 3.52940 Y14 -1.40593 0.00001 0.00000 -0.00009 0.00084 -1.40509 Z14 0.04811 0.00000 0.00000 -0.01276 -0.01296 0.03515 X15 5.51153 -0.00005 0.00000 -0.00633 -0.00729 5.50424 Y15 -0.95918 0.00000 0.00000 -0.00551 -0.00490 -0.96407 Z15 -0.28749 0.00001 0.00000 -0.01239 -0.01246 -0.29996 X16 2.05913 -0.00004 0.00000 -0.00166 -0.00258 2.05655 Y16 1.05273 -0.00007 0.00000 0.00321 0.00420 1.05694 Z16 0.04731 -0.00003 0.00000 -0.02334 -0.02533 0.02198 X17 2.31284 -0.00002 0.00000 0.00284 0.00234 2.31518 Y17 1.82168 -0.00005 0.00000 -0.00387 -0.00404 1.81763 Z17 -1.85789 0.00008 0.00000 -0.02521 -0.02761 -1.88550 X18 2.75087 0.00002 0.00000 0.00351 0.00231 2.75318 Y18 3.04966 0.00005 0.00000 0.00778 0.00991 3.05957 Z18 1.98990 0.00000 0.00000 -0.02919 -0.03225 1.95766 X19 4.39938 -0.00001 0.00000 -0.00072 -0.00176 4.39762 Y19 4.15107 -0.00002 0.00000 0.00883 0.01055 4.16162 Z19 1.46071 -0.00001 0.00000 -0.04023 -0.04363 1.41708 X20 3.08614 0.00000 0.00000 0.01448 0.01287 3.09901 Y20 2.18782 0.00001 0.00000 0.01213 0.01536 2.20318 Z20 3.83134 -0.00001 0.00000 -0.02918 -0.03165 3.79969 X21 0.33711 0.00001 0.00000 0.00241 0.00126 0.33837 Y21 4.59864 -0.00003 0.00000 0.00488 0.00724 4.60588 Z21 2.13163 0.00002 0.00000 -0.01902 -0.02349 2.10814 X22 0.15240 0.00001 0.00000 0.00888 0.00744 0.15984 Y22 5.69673 0.00000 0.00000 0.00525 0.00866 5.70538 Z22 3.85022 0.00000 0.00000 -0.01851 -0.02369 3.82653 X23 -0.56963 -0.00015 0.00000 -0.00361 -0.00464 -0.57427 Y23 0.59830 0.00033 0.00000 0.01183 0.01321 0.61151 Z23 0.44105 0.00008 0.00000 -0.02704 -0.02928 0.41178 X24 -0.20443 0.00000 0.00000 -0.00706 -0.00833 -0.21276 Y24 -5.39493 0.00004 0.00000 0.00231 0.00344 -5.39150 Z24 0.02187 -0.00002 0.00000 0.00582 0.00729 0.02916 X25 -1.98256 0.00006 0.00000 0.02261 0.02097 -1.96158 Y25 1.82321 0.00009 0.00000 -0.00507 -0.00155 1.82166 Z25 3.83344 -0.00043 0.00000 -0.01065 -0.01390 3.81954 X26 -5.97534 0.00001 0.00000 -0.00035 -0.00112 -5.97646 Y26 -0.47631 0.00012 0.00000 0.00404 0.00476 -0.47155 Z26 -1.16719 0.00020 0.00000 0.01045 0.00779 -1.15940 X27 -6.17121 0.00005 0.00000 -0.01892 -0.01988 -6.19109 Y27 -4.99614 0.00000 0.00000 0.00757 0.00814 -4.98800 Z27 -1.38787 0.00002 0.00000 -0.01796 -0.01792 -1.40579 X28 -5.15728 -0.00005 0.00000 -0.02774 -0.02887 -5.18615 Y28 -6.74484 0.00006 0.00000 0.00022 0.00097 -6.74388 Z28 -1.00952 -0.00003 0.00000 -0.02931 -0.02801 -1.03753 X29 -7.88183 0.00001 0.00000 -0.01977 -0.02096 -7.90280 Y29 -4.96177 -0.00002 0.00000 0.00839 0.00974 -4.95203 Z29 -0.24842 0.00001 0.00000 -0.01942 -0.01975 -0.26817 X30 -6.68138 0.00002 0.00000 -0.01680 -0.01736 -6.69874 Y30 -4.93323 0.00000 0.00000 0.02361 0.02301 -4.91023 Z30 -3.37934 0.00002 0.00000 -0.01804 -0.01815 -3.39749 X31 -8.88618 0.00006 0.00000 -0.00404 -0.00500 -8.89118 Y31 2.45733 -0.00003 0.00000 -0.01822 -0.01631 2.44102 Z31 0.51316 -0.00007 0.00000 0.04449 0.03949 0.55264 X32 -10.32413 0.00006 0.00000 0.00230 0.00128 -10.32286 Y32 0.98593 0.00007 0.00000 -0.02430 -0.02234 0.96360 Z32 0.47580 -0.00002 0.00000 0.05029 0.04589 0.52169 X33 -9.30278 0.00008 0.00000 0.00235 0.00115 -9.30163 Y33 3.74888 -0.00010 0.00000 -0.02601 -0.02313 3.72575 Z33 2.06158 -0.00009 0.00000 0.05235 0.04649 2.10807 X34 -8.97393 0.00000 0.00000 -0.02270 -0.02325 -8.99718 Y34 3.51249 -0.00013 0.00000 -0.01248 -0.01163 3.50086 Z34 -1.25662 0.00019 0.00000 0.04914 0.04348 -1.21314 X35 -1.30295 0.00007 0.00000 -0.01038 -0.01090 -1.31385 Y35 -5.33972 0.00006 0.00000 -0.01363 -0.01471 -5.35443 Z35 -3.71890 -0.00013 0.00000 0.00645 0.00768 -3.71122 X36 0.24987 -0.00002 0.00000 -0.01337 -0.01389 0.23598 Y36 6.87143 -0.00004 0.00000 0.00260 0.00341 6.87484 Z36 -0.42068 0.00005 0.00000 -0.02019 -0.02606 -0.44674 X37 3.92846 -0.00001 0.00000 -0.01015 -0.01097 3.91749 Y37 -4.86269 0.00004 0.00000 -0.00540 -0.00578 -4.86848 Z37 -2.08421 0.00000 0.00000 -0.00445 -0.00247 -2.08668 X38 3.50392 0.00003 0.00000 -0.01382 -0.01564 3.48828 Y38 -3.06785 0.00002 0.00000 0.01182 0.01476 -3.05309 Z38 3.37265 -0.00007 0.00000 -0.00704 -0.00624 3.36641 X39 -0.53371 -0.00007 0.00000 -0.01198 -0.01217 -0.54588 Y39 -4.86173 -0.00005 0.00000 -0.02098 -0.02306 -4.88480 Z39 -5.30626 0.00014 0.00000 0.00393 0.00503 -5.30123 X40 5.96610 -0.00088 0.00000 0.08217 0.08223 6.04833 Y40 1.35184 0.00056 0.00000 -0.01916 -0.02134 1.33049 Z40 -4.90939 0.00009 0.00000 0.03881 0.03746 -4.87194 X41 6.98247 0.00006 0.00000 0.02399 0.02398 7.00646 Y41 3.62061 -0.00013 0.00000 0.02086 0.01922 3.63983 Z41 -3.91135 -0.00039 0.00000 0.01212 0.00955 -3.90180 X42 5.39620 -0.00060 0.00000 -0.00834 -0.00837 5.38783 Y42 4.82374 0.00049 0.00000 0.01990 0.01860 4.84234 Z42 -3.39827 0.00017 0.00000 -0.07245 -0.07607 -3.47434 X43 8.11801 0.00042 0.00000 -0.02532 -0.02569 8.09231 Y43 3.26942 -0.00007 0.00000 0.08014 0.07949 3.34890 Z43 -2.22418 0.00064 0.00000 0.06204 0.05987 -2.16431 X44 8.13667 0.00011 0.00000 0.05884 0.05916 8.19583 Y44 4.62006 0.00002 0.00000 -0.00571 -0.00826 4.61181 Z44 -5.29913 -0.00023 0.00000 0.02104 0.01812 -5.28101 X45 7.32956 0.00089 0.00000 0.11288 0.11297 7.44254 Y45 0.27801 -0.00079 0.00000 -0.02470 -0.02721 0.25080 Z45 -5.40871 -0.00032 0.00000 0.12145 0.12102 -5.28769 Item Value Threshold Converged? Maximum Force 0.000888 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.121022 0.001800 NO RMS Displacement 0.025732 0.001200 NO Predicted change in Energy=-2.496195D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901312 1.360236 1.008548 2 6 0 -2.246082 1.767435 0.448369 3 1 0 -2.133081 2.132612 -0.573053 4 1 0 -2.600755 2.603398 1.054907 5 6 0 -3.325429 0.683522 0.460520 6 1 0 -3.288833 0.134386 1.407578 7 6 0 -2.440157 -1.425151 -0.360950 8 1 0 -2.178245 -1.497888 0.699231 9 6 0 -1.135932 -1.340670 -1.103094 10 1 0 -1.043929 -0.589489 -1.874733 11 6 0 -0.001155 -2.197415 -0.841200 12 6 0 1.405650 -1.717485 -1.065901 13 1 0 1.483853 -1.185225 -2.017899 14 6 0 1.867679 -0.743542 0.018600 15 1 0 2.912718 -0.510166 -0.158729 16 6 0 1.088282 0.559308 0.011631 17 1 0 1.225138 0.961851 -0.997764 18 6 0 1.456920 1.619055 1.035948 19 1 0 2.327120 2.202232 0.749887 20 1 0 1.639926 1.165872 2.010711 21 6 0 0.179057 2.437327 1.115578 22 1 0 0.084585 3.019159 2.024915 23 8 0 -0.303889 0.323595 0.217904 24 1 0 -0.112590 -2.853058 0.015433 25 1 0 -1.038026 0.963979 2.021214 26 8 0 -3.162606 -0.249534 -0.613529 27 6 0 -3.276184 -2.639535 -0.743914 28 1 0 -2.744394 -3.568707 -0.549037 29 1 0 -4.181979 -2.620501 -0.141910 30 1 0 -3.544821 -2.598380 -1.797876 31 6 0 -4.705011 1.291732 0.292447 32 1 0 -5.462621 0.509913 0.276068 33 1 0 -4.922211 1.971581 1.115542 34 1 0 -4.761101 1.852575 -0.641966 35 8 0 -0.695262 -2.833443 -1.963892 36 17 0 0.124875 3.638009 -0.236404 37 1 0 2.073049 -2.576287 -1.104223 38 35 0 1.845920 -1.615626 1.781426 39 1 0 -0.288865 -2.584924 -2.805290 40 8 0 3.200636 0.704067 -2.578118 41 6 0 3.707657 1.926116 -2.064742 42 1 0 2.851117 2.562458 -1.838540 43 1 0 4.282268 1.772163 -1.145305 44 1 0 4.337047 2.440462 -2.794589 45 1 0 3.938420 0.132718 -2.798125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512619 0.000000 3 H 2.148320 1.090608 0.000000 4 H 2.106112 1.092025 1.758014 0.000000 5 C 2.575776 1.529707 2.142388 2.136439 0.000000 6 H 2.713336 2.162004 3.041639 2.587247 1.095358 7 C 3.464383 3.299282 3.577284 4.273131 2.430025 8 H 3.145649 3.275648 3.847243 4.138305 2.476200 9 C 3.436419 3.646887 3.652251 4.728462 3.366919 10 H 3.483543 3.520945 3.207874 4.604457 3.504170 11 C 4.109590 4.735262 4.833854 5.779355 4.587491 12 C 4.370100 5.269993 5.252501 6.262519 5.520680 13 H 4.618199 5.358459 5.116428 6.362376 5.723982 14 C 3.615686 4.838670 4.962700 5.678278 5.403718 15 H 4.405425 5.671794 5.711044 6.447138 6.381446 16 C 2.365124 3.573274 3.632398 4.344620 4.438217 17 H 2.950557 3.845729 3.581717 4.641724 4.786619 18 C 2.372551 3.752264 3.967459 4.175407 4.906853 19 H 3.346436 4.603709 4.652785 4.953577 5.860164 20 H 2.738612 4.231294 4.673971 4.578583 5.224032 21 C 1.529306 2.602925 2.879289 2.785429 3.973204 22 H 2.181059 3.079662 3.528943 2.885277 4.419358 23 O 1.434104 2.431028 2.691486 3.342704 3.052559 24 H 4.400023 5.107658 5.411617 6.086410 4.798733 25 H 1.095994 2.139809 3.048782 2.462431 2.783278 26 O 3.214956 2.456788 2.595415 3.352399 1.432022 27 C 4.970846 4.680174 4.910119 5.583933 3.534940 28 H 5.487941 5.451379 5.734049 6.378726 4.408884 29 H 5.285130 4.832194 5.193838 5.587644 3.466002 30 H 5.525830 5.078649 5.086796 6.007340 3.989909 31 C 3.871127 2.509370 2.840949 2.594168 1.517041 32 H 4.697352 3.457915 3.799999 3.630365 2.152151 33 H 4.068516 2.765586 3.264434 2.406663 2.153570 34 H 4.226649 2.742517 2.643796 2.847842 2.154835 35 O 5.144395 5.421450 5.353827 6.504099 5.016433 36 Cl 2.791275 3.096676 2.734578 3.188568 4.595574 37 H 5.367200 6.319284 6.336198 7.303111 6.497564 38 Br 4.123152 5.474178 5.951917 6.172594 5.811517 39 H 5.521298 5.775813 5.535265 6.867652 5.528922 40 O 5.488234 6.321163 5.874484 7.103694 7.198838 41 C 5.568476 6.464357 6.031749 7.070148 7.575308 42 H 4.861272 5.643000 5.160277 6.172246 6.853160 43 H 5.628345 6.720057 6.450899 7.273782 7.851170 44 H 6.562861 7.369351 6.847814 7.935885 8.508591 45 H 6.278580 7.173568 6.768578 7.981913 7.980329 6 7 8 9 10 6 H 0.000000 7 C 2.506013 0.000000 8 H 2.097494 1.094474 0.000000 9 C 3.621360 1.502970 2.087945 0.000000 10 H 4.041925 2.222459 2.955868 1.080816 0.000000 11 C 4.615531 2.603029 2.757170 1.445793 2.177382 12 C 5.620116 3.920797 4.001028 2.569633 2.815497 13 H 6.021113 4.266251 4.570724 2.779263 2.600977 14 C 5.411989 4.377910 4.171546 3.261355 3.476478 15 H 6.428686 5.434277 5.256387 4.239473 4.313469 16 C 4.613931 4.065313 3.921103 3.130440 3.069922 17 H 5.181342 4.420147 4.529142 3.299598 2.885203 18 C 4.986434 5.138650 4.800327 4.478656 4.427637 19 H 6.020588 6.092520 5.830247 5.289464 5.103558 20 H 5.071528 5.383795 4.836737 4.866613 5.037960 21 C 4.173136 4.894809 4.606098 4.574381 4.427105 22 H 4.481402 5.640794 5.223174 5.502927 5.431678 23 O 3.218853 2.820785 2.657572 2.281910 2.400106 24 H 4.577271 2.756474 2.563396 2.141413 3.092550 25 H 2.476067 3.653576 3.018034 3.883593 4.194246 26 O 2.061117 1.402784 2.061721 2.353223 2.488975 27 C 3.510515 1.523263 2.142777 2.529178 3.234873 28 H 4.223465 2.173193 2.483342 2.803262 3.677607 29 H 3.284513 2.123861 2.445961 3.440966 4.120078 30 H 4.220010 2.159052 3.051911 2.804871 3.208740 31 C 2.142085 3.596936 3.785763 4.649237 4.651793 32 H 2.479252 3.644936 3.872656 4.903773 5.035819 33 H 2.475580 4.458521 4.442959 5.498115 5.526472 34 H 3.052929 4.026070 4.437968 4.852969 4.615274 35 O 5.186659 2.756333 3.327938 1.778633 2.272631 36 Cl 5.160567 5.677191 5.705894 5.208458 4.682089 37 H 6.512041 4.716630 4.742246 3.438649 3.775792 38 Br 5.437646 4.795468 4.168803 4.157824 4.771969 39 H 5.843177 3.456578 4.127115 2.272259 2.327621 40 O 7.636984 6.424013 6.672480 5.016220 4.492702 41 C 8.013625 7.206214 7.348959 5.920896 5.379771 42 H 7.357432 6.788364 6.944147 5.627775 5.010735 43 H 8.156047 7.485254 7.472201 6.248872 5.871784 44 H 9.007233 8.172886 8.376540 6.863790 6.243528 45 H 8.361886 7.003787 7.232149 5.549149 5.118402 11 12 13 14 15 11 C 0.000000 12 C 1.503305 0.000000 13 H 2.148115 1.093489 0.000000 14 C 2.519036 1.529110 2.118900 0.000000 15 H 3.435584 2.133503 2.440056 1.085366 0.000000 16 C 3.084430 2.538815 2.705340 1.518198 2.121642 17 H 3.392531 2.686274 2.391138 2.086676 2.391388 18 C 4.496122 3.943716 4.146166 2.604915 2.842566 19 H 5.225832 4.417055 4.454953 3.069764 2.919865 20 H 4.705129 4.223053 4.667089 2.768797 3.022511 21 C 5.034112 4.850345 4.964278 3.764669 4.217165 22 H 5.952697 5.808110 5.998261 4.621973 5.022228 23 O 2.751153 2.955789 3.235951 2.427799 3.344185 24 H 1.084484 2.182627 3.076481 2.893360 3.830400 25 H 4.388955 4.763620 5.224307 3.920358 4.746961 26 O 3.720328 4.819594 4.943415 5.093858 6.097896 27 C 3.306168 4.782617 5.137704 5.534938 6.571085 28 H 3.080773 4.573515 5.071155 5.438289 6.442820 29 H 4.259965 5.735050 6.138486 6.336174 7.401927 30 H 3.692366 5.081233 5.228095 6.002929 6.981923 31 C 5.965363 6.945551 7.055144 6.886042 7.840931 32 H 6.197219 7.344068 7.509280 7.441151 8.448427 33 H 6.739893 7.642626 7.798816 7.394442 8.316788 34 H 6.252935 7.138198 7.079609 7.149607 8.043852 35 O 1.465181 2.542751 2.732779 3.855727 4.655508 36 Cl 5.868035 5.568642 5.318283 4.722328 4.998546 37 H 2.124864 1.088315 1.765505 2.159135 2.422367 38 Br 3.260113 2.882965 3.840731 1.966866 2.474734 39 H 2.022521 2.578625 2.392001 4.001965 4.643171 40 O 4.656925 3.372341 2.613544 3.258112 2.722260 41 C 5.679423 4.424110 3.824649 3.853947 3.193788 42 H 5.637955 4.583040 3.993333 3.917366 3.502367 43 H 5.847884 4.523149 4.163976 3.676097 2.838666 44 H 6.644218 5.373079 4.678630 4.914234 4.205077 45 H 4.977884 3.583124 2.893204 3.604129 2.903751 16 17 18 19 20 16 C 0.000000 17 H 1.095284 0.000000 18 C 1.519271 2.149796 0.000000 19 H 2.186080 2.409812 1.085898 0.000000 20 H 2.160684 3.043780 1.090426 1.770863 0.000000 21 C 2.360582 2.781642 1.519488 2.191615 2.133542 22 H 3.333405 3.830139 2.195825 2.705925 2.419496 23 O 1.426972 2.055029 2.334065 3.276354 2.775249 24 H 3.617505 4.167686 4.848155 5.661057 4.817078 25 H 2.953535 3.773082 2.761273 3.804438 2.685572 26 O 4.372081 4.568084 5.249040 6.164994 5.652816 27 C 5.463698 5.770296 6.611034 7.554546 6.799795 28 H 5.660765 6.040240 6.861202 7.791739 6.941960 29 H 6.157143 6.542373 7.152508 8.149996 7.270830 30 H 5.891600 6.005658 7.129848 8.001042 7.453625 31 C 5.846156 6.077840 6.215250 7.105570 6.574686 32 H 6.556424 6.822978 7.048948 7.985519 7.340671 33 H 6.272094 6.578414 6.389360 7.262211 6.671742 34 H 6.026193 6.062594 6.444665 7.232039 6.962858 35 O 4.312132 4.361834 5.784088 6.469731 6.102876 36 Cl 3.235441 2.992002 2.733020 2.807866 3.668293 37 H 3.470857 3.639877 4.749826 5.131912 4.888166 38 Br 2.904571 3.840919 3.342188 3.983927 2.798524 39 H 4.440469 4.258986 5.956199 6.511492 6.401763 40 O 3.345115 2.542944 4.115729 3.752752 4.868925 41 C 3.611179 2.868998 3.843746 3.147103 4.632796 42 H 3.247049 2.431595 3.331137 2.665387 4.270149 43 H 3.607086 3.166136 3.572660 2.756686 4.160529 44 H 4.687013 3.885724 4.862392 4.081651 5.655967 45 H 4.024922 3.360157 4.802827 4.412206 5.429124 21 22 23 24 25 21 C 0.000000 22 H 1.083673 0.000000 23 O 2.346682 3.268373 0.000000 24 H 5.411428 6.209655 3.188842 0.000000 25 H 2.114763 2.341801 2.049628 4.410143 0.000000 26 O 4.623391 5.309424 3.031834 4.059129 3.595598 27 C 6.416458 7.140168 4.305783 3.260449 5.063654 28 H 6.884036 7.617632 4.657712 2.785170 5.482985 29 H 6.795699 7.396246 4.882289 4.079065 5.235651 30 H 6.907520 7.703445 4.806761 3.890136 5.793089 31 C 5.083704 5.378260 4.506963 6.192443 4.067289 32 H 6.020650 6.334530 5.162423 6.324583 4.777945 33 H 5.122485 5.195420 4.985029 6.900713 4.113685 34 H 5.275988 5.652772 4.789978 6.647090 4.662984 35 O 6.166733 7.125426 3.857499 2.063400 5.515340 36 Cl 1.808986 2.344816 3.372770 6.500289 3.687766 37 H 5.800952 6.712265 3.975824 2.471284 5.655142 38 Br 4.432631 4.964153 3.290420 2.913028 3.876726 39 H 6.388674 7.407839 4.195165 2.838916 6.037474 40 O 5.077157 6.021406 4.499355 5.509728 6.260005 41 C 4.777739 5.571955 4.885801 6.462346 6.335791 42 H 3.985270 4.773736 4.381271 6.445819 5.707737 43 H 4.731847 5.406093 4.998953 6.484964 6.243840 44 H 5.707740 6.453367 5.924064 7.464372 7.366368 45 H 5.895855 6.815078 5.208652 5.765557 6.977251 26 27 28 29 30 26 O 0.000000 27 C 2.396248 0.000000 28 H 3.346037 1.088181 0.000000 29 H 2.623552 1.087767 1.769604 0.000000 30 H 2.658166 1.088438 1.772517 1.774454 0.000000 31 C 2.361209 4.309345 5.308105 3.970868 4.566012 32 H 2.580352 3.967354 4.970382 3.407967 4.200083 33 H 3.319526 5.237306 6.181303 4.818334 5.591937 34 H 2.640996 4.732276 5.784984 4.538044 4.756729 35 O 3.819405 2.861312 2.596415 3.939817 2.864053 36 Cl 5.105169 7.157677 7.763195 7.597820 7.402528 37 H 5.750360 5.361726 4.949837 6.328774 5.660574 38 Br 5.717285 5.801869 5.506048 6.406603 6.545021 39 H 4.303051 3.629921 3.476799 4.717118 3.408271 40 O 6.727542 7.516194 7.597180 8.455227 7.550902 41 C 7.351190 8.447709 8.609263 9.306738 8.552235 42 H 6.750764 8.111890 8.400223 8.899779 8.218511 43 H 7.732800 8.760959 8.846152 9.588836 8.988371 44 H 8.260624 9.379389 9.555074 10.257869 9.407827 45 H 7.439298 7.997230 7.963602 8.976446 8.028592 31 32 33 34 35 31 C 0.000000 32 H 1.088798 0.000000 33 H 1.089429 1.770094 0.000000 34 H 1.091246 1.771344 1.768885 0.000000 35 O 6.179501 6.238844 7.101991 6.343288 0.000000 36 Cl 5.395600 6.423996 5.484325 5.217759 6.748077 37 H 7.928074 8.259308 8.633894 8.156844 2.910104 38 Br 7.320143 7.758789 7.688892 7.845634 4.687014 39 H 6.642799 6.770564 7.589635 6.661251 0.966887 40 O 8.431177 9.123382 9.012789 8.273875 5.298044 41 C 8.759667 9.569693 9.197331 8.587756 6.484541 42 H 7.953045 8.820587 8.336688 7.738319 6.458194 43 H 9.114227 9.928567 9.480171 9.057723 6.830630 44 H 9.623315 10.449376 10.061950 9.367801 7.336776 45 H 9.252235 9.898107 9.859462 9.126258 5.564627 36 37 38 39 40 36 Cl 0.000000 37 H 6.570081 0.000000 38 Br 5.885094 3.049825 0.000000 39 H 6.745017 2.910728 5.151195 0.000000 40 O 4.853035 3.768891 5.120728 4.800592 0.000000 41 C 4.371467 4.885302 5.550046 6.072074 1.419165 42 H 3.340067 5.248934 5.618804 6.106524 2.030457 43 H 4.646655 4.877638 5.096927 6.529550 2.088950 44 H 5.071570 5.757673 6.602839 6.830350 2.086471 45 H 5.778633 3.699679 5.329874 5.025492 0.958732 41 42 43 44 45 41 C 0.000000 42 H 1.090761 0.000000 43 H 1.095100 1.775763 0.000000 44 H 1.092411 1.771130 1.780383 0.000000 45 H 1.951250 2.829605 2.353258 2.341922 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 0.851334 1.387073 -0.999878 2 6 0 2.171728 1.843269 -0.419826 3 1 0 2.031025 2.199015 0.601484 4 1 0 2.501889 2.695143 -1.018009 5 6 0 3.292258 0.801918 -0.421863 6 1 0 3.289610 0.256227 -1.371612 7 6 0 2.478293 -1.343201 0.378729 8 1 0 2.233605 -1.421025 -0.685200 9 6 0 1.161959 -1.312633 1.103469 10 1 0 1.030649 -0.569194 1.876915 11 6 0 0.064776 -2.211325 0.822644 12 6 0 -1.362421 -1.787142 1.030251 13 1 0 -1.473889 -1.262771 1.983313 14 6 0 -1.847216 -0.826692 -0.056343 15 1 0 -2.902781 -0.634683 0.107774 16 6 0 -1.118958 0.505238 -0.033374 17 1 0 -1.284782 0.897456 0.975742 18 6 0 -1.514566 1.554752 -1.058167 19 1 0 -2.410423 2.102540 -0.781500 20 1 0 -1.666842 1.099417 -2.037203 21 6 0 -0.268358 2.422128 -1.117052 22 1 0 -0.184297 3.011434 -2.022590 23 8 0 0.283924 0.324436 -0.221736 24 1 0 0.212943 -2.858150 -0.035126 25 1 0 1.016815 1.001146 -2.012241 26 8 0 3.151284 -0.141759 0.645979 27 6 0 3.355463 -2.526176 0.767924 28 1 0 2.862667 -3.474267 0.561982 29 1 0 4.267822 -2.469351 0.178340 30 1 0 3.608175 -2.479622 1.825594 31 6 0 4.644909 1.462157 -0.232567 32 1 0 5.431905 0.710112 -0.209179 33 1 0 4.846650 2.153741 -1.049800 34 1 0 4.666751 2.020358 0.704851 35 8 0 0.767874 -2.825333 1.951981 36 17 0 -0.278760 3.617652 0.240536 37 1 0 -1.996556 -2.671248 1.055940 38 35 0 -1.768148 -1.689006 -1.822334 39 1 0 0.340942 -2.596644 2.788821 40 8 0 -3.269808 0.556162 2.528080 41 6 0 -3.816799 1.760114 2.012978 42 1 0 -2.982562 2.430114 1.801064 43 1 0 -4.372667 1.588399 1.085201 44 1 0 -4.475326 2.246340 2.736364 45 1 0 -3.987820 -0.044279 2.735679 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2524395 0.2092275 0.1594835 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 2487.9823120009 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 = 2487.9378476761 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= 1.10D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.61D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001189 0.001776 -0.003739 Ang= -0.49 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 6.11D-15 for 2897. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 2560 1387. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 2897. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2017 231. Error on total polarization charges = 0.01632 SCF Done: E(RwB97XD) = -3883.72106887 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 -0.000057112 -0.000035053 0.000024016 2 6 0.000128942 -0.000018156 -0.000024291 3 1 -0.000044110 -0.000017564 0.000126094 4 1 0.000057412 -0.000044184 0.000016329 5 6 -0.000071609 -0.000035778 0.000062645 6 1 -0.000006521 0.000086349 -0.000129357 7 6 -0.000090652 -0.000022598 -0.000014607 8 1 -0.000020882 0.000003854 -0.000023884 9 6 -0.000040101 0.000087046 -0.000021057 10 1 0.000009773 -0.000060871 0.000004180 11 6 0.000058922 -0.000067814 -0.000008309 12 6 -0.000016378 0.000012941 -0.000009172 13 1 -0.000024659 -0.000036417 0.000049684 14 6 -0.000000797 0.000000602 0.000009889 15 1 -0.000008685 0.000018303 -0.000029513 16 6 -0.000007643 -0.000041405 0.000039388 17 1 -0.000003789 -0.000003050 -0.000016659 18 6 0.000008685 0.000014261 0.000012586 19 1 -0.000027609 -0.000011577 0.000016948 20 1 0.000000371 0.000005020 -0.000033416 21 6 -0.000001311 0.000002996 0.000009816 22 1 0.000005544 0.000000646 -0.000011079 23 8 -0.000098388 0.000090407 0.000013774 24 1 -0.000001413 0.000028636 -0.000037777 25 1 0.000033957 0.000029796 -0.000161324 26 8 0.000017253 -0.000021991 0.000039282 27 6 0.000060332 -0.000036154 -0.000000377 28 1 -0.000044430 0.000064077 -0.000008625 29 1 -0.000013979 -0.000006434 0.000025188 30 1 0.000026603 -0.000005399 0.000038521 31 6 0.000106544 -0.000008114 -0.000075880 32 1 0.000028051 0.000014386 -0.000021906 33 1 0.000042706 -0.000030546 -0.000035768 34 1 0.000013719 -0.000089319 0.000144430 35 8 -0.000017163 0.000037517 0.000065058 36 17 -0.000010584 -0.000013188 0.000037990 37 1 0.000015685 -0.000007932 0.000000511 38 35 0.000018480 0.000014086 -0.000014065 39 1 0.000004456 0.000044344 -0.000008131 40 8 0.001433062 -0.000470843 -0.000018165 41 6 -0.000132663 -0.000144439 0.000494794 42 1 0.000741756 -0.000759838 -0.000239304 43 1 -0.000623040 0.000136252 -0.000990613 44 1 -0.000069188 -0.000039834 0.000218050 45 1 -0.001379546 0.001336978 0.000484104 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433062 RMS 0.000263361 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02926 0.00009 0.00021 0.00030 0.00046 Eigenvalues --- 0.00081 0.00083 0.00114 0.00141 0.00193 Eigenvalues --- 0.00227 0.00265 0.00286 0.00305 0.00458 Eigenvalues --- 0.00519 0.00667 0.00728 0.00781 0.00961 Eigenvalues --- 0.01067 0.01193 0.01512 0.01613 0.01890 Eigenvalues --- 0.02002 0.02050 0.02275 0.02541 0.02625 Eigenvalues --- 0.02819 0.03297 0.03493 0.03630 0.03941 Eigenvalues --- 0.04227 0.04628 0.04941 0.04977 0.05022 Eigenvalues --- 0.05229 0.05287 0.05515 0.05744 0.05921 Eigenvalues --- 0.06052 0.06227 0.06296 0.06457 0.06792 Eigenvalues --- 0.07077 0.07276 0.07665 0.08285 0.08797 Eigenvalues --- 0.09358 0.09436 0.09530 0.09669 0.09775 Eigenvalues --- 0.09993 0.10717 0.11240 0.11421 0.11628 Eigenvalues --- 0.12650 0.13110 0.13160 0.13371 0.13653 Eigenvalues --- 0.13948 0.14827 0.15490 0.16156 0.16822 Eigenvalues --- 0.17681 0.18391 0.18790 0.19041 0.19313 Eigenvalues --- 0.20867 0.21980 0.24358 0.25140 0.25779 Eigenvalues --- 0.28018 0.31270 0.32777 0.34836 0.36084 Eigenvalues --- 0.37257 0.40154 0.43374 0.45854 0.48295 Eigenvalues --- 0.51206 0.52384 0.56118 0.59091 0.60535 Eigenvalues --- 0.63165 0.65618 0.67465 0.69657 0.72569 Eigenvalues --- 0.73165 0.74190 0.74899 0.76779 0.77571 Eigenvalues --- 0.80359 0.81780 0.82479 0.83426 0.84738 Eigenvalues --- 0.85075 0.86431 0.86799 0.87159 0.87784 Eigenvalues --- 0.88741 0.89183 0.89868 0.92572 0.93310 Eigenvalues --- 0.94311 1.07383 1.11118 1.15043 Eigenvectors required to have negative eigenvalues: Y9 Z9 Y35 X35 X39 1 0.43446 0.41559 -0.38652 0.37761 0.18647 Z11 Y7 Z8 Z7 X27 1 -0.17709 0.13686 0.13579 0.11172 0.11101 RFO step: Lambda0=1.175845144D-08 Lambda=-5.01091149D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.962 TrRot= -0.002584 0.003031 -0.000923 -1.109884 -0.001311 1.110179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.70323 -0.00006 0.00000 0.00229 -0.00215 -1.70538 Y1 2.57047 -0.00004 0.00000 0.00257 0.00731 2.57779 Z1 1.90588 0.00002 0.00000 -0.01410 -0.01903 1.88685 X2 -4.24448 0.00013 0.00000 -0.01173 -0.01580 -4.26028 Y2 3.33997 -0.00002 0.00000 0.00121 0.00400 3.34397 Z2 0.84729 -0.00002 0.00000 0.01916 0.01183 0.85912 X3 -4.03094 -0.00004 0.00000 -0.03567 -0.03883 -4.06977 Y3 4.03005 -0.00002 0.00000 0.02256 0.02315 4.05320 Z3 -1.08291 0.00013 0.00000 0.02350 0.01545 -1.06746 X4 -4.91472 0.00006 0.00000 -0.00816 -0.01338 -4.92809 Y4 4.91971 -0.00004 0.00000 -0.01404 -0.01007 4.90964 Z4 1.99349 0.00002 0.00000 0.04376 0.03421 2.02769 X5 -6.28415 -0.00007 0.00000 0.00023 -0.00325 -6.28740 Y5 1.29167 -0.00004 0.00000 -0.00987 -0.00765 1.28402 Z5 0.87026 0.00006 0.00000 0.01954 0.01345 0.88371 X6 -6.21499 -0.00001 0.00000 0.01686 0.01265 -6.20234 Y6 0.25395 0.00009 0.00000 -0.01952 -0.01519 0.23877 Z6 2.65994 -0.00013 0.00000 0.01303 0.00822 2.66816 X7 -4.61123 -0.00009 0.00000 -0.00892 -0.01031 -4.62154 Y7 -2.69314 -0.00002 0.00000 -0.00445 -0.00359 -2.69673 Z7 -0.68210 -0.00001 0.00000 -0.00233 -0.00277 -0.68487 X8 -4.11629 -0.00002 0.00000 -0.00973 -0.01224 -4.12853 Y8 -2.83060 0.00000 0.00000 -0.01536 -0.01200 -2.84259 Z8 1.32136 -0.00002 0.00000 -0.00291 -0.00290 1.31846 X9 -2.14660 -0.00004 0.00000 -0.00959 -0.01020 -2.15680 Y9 -2.53350 0.00009 0.00000 -0.00919 -0.00925 -2.54275 Z9 -2.08455 -0.00002 0.00000 -0.00422 -0.00341 -2.08796 X10 -1.97274 0.00001 0.00000 -0.01259 -0.01276 -1.98550 Y10 -1.11397 -0.00006 0.00000 -0.02128 -0.02301 -1.13699 Z10 -3.54273 0.00000 0.00000 -0.01634 -0.01708 -3.55981 X11 -0.00218 0.00006 0.00000 -0.00887 -0.00931 -0.01149 Y11 -4.15251 -0.00007 0.00000 -0.00656 -0.00540 -4.15791 Z11 -1.58964 -0.00001 0.00000 0.00344 0.00739 -1.58224 X12 2.65629 -0.00002 0.00000 -0.00919 -0.00964 2.64666 Y12 -3.24558 0.00001 0.00000 -0.00822 -0.00677 -3.25235 Z12 -2.01426 -0.00001 0.00000 -0.00203 0.00242 -2.01184 X13 2.80408 -0.00002 0.00000 -0.01102 -0.01071 2.79337 Y13 -2.23975 -0.00004 0.00000 -0.01842 -0.01905 -2.25880 Z13 -3.81328 0.00005 0.00000 -0.00781 -0.00445 -3.81773 X14 3.52940 0.00000 0.00000 -0.00846 -0.01064 3.51876 Y14 -1.40509 0.00000 0.00000 0.00197 0.00607 -1.39902 Z14 0.03515 0.00001 0.00000 -0.01165 -0.00887 0.02628 X15 5.50424 -0.00001 0.00000 -0.00735 -0.00947 5.49477 Y15 -0.96407 0.00002 0.00000 -0.00344 0.00084 -0.96323 Z15 -0.29996 -0.00003 0.00000 -0.01161 -0.00819 -0.30814 X16 2.05655 -0.00001 0.00000 -0.00263 -0.00553 2.05103 Y16 1.05694 -0.00004 0.00000 0.00564 0.00927 1.06621 Z16 0.02198 0.00004 0.00000 -0.02786 -0.02883 -0.00685 X17 2.31518 0.00000 0.00000 0.00736 0.00535 2.32053 Y17 1.81763 0.00000 0.00000 -0.00270 -0.00123 1.81640 Z17 -1.88550 -0.00002 0.00000 -0.02990 -0.03160 -1.91710 X18 2.75318 0.00001 0.00000 -0.00139 -0.00600 2.74718 Y18 3.05957 0.00001 0.00000 0.00941 0.01551 3.07508 Z18 1.95766 0.00001 0.00000 -0.03134 -0.03427 1.92339 X19 4.39762 -0.00003 0.00000 -0.00394 -0.00856 4.38906 Y19 4.16162 -0.00001 0.00000 0.01035 0.01629 4.17791 Z19 1.41708 0.00002 0.00000 -0.03676 -0.04003 1.37705 X20 3.09901 0.00000 0.00000 0.00548 0.00004 3.09905 Y20 2.20318 0.00001 0.00000 0.01242 0.02079 2.22397 Z20 3.79969 -0.00003 0.00000 -0.03136 -0.03308 3.76662 X21 0.33837 0.00000 0.00000 -0.00216 -0.00732 0.33105 Y21 4.60588 0.00000 0.00000 0.00660 0.01217 4.61805 Z21 2.10814 0.00001 0.00000 -0.02449 -0.03064 2.07750 X22 0.15984 0.00001 0.00000 0.00288 -0.00360 0.15624 Y22 5.70538 0.00000 0.00000 0.00910 0.01664 5.72202 Z22 3.82653 -0.00001 0.00000 -0.02553 -0.03307 3.79346 X23 -0.57427 -0.00010 0.00000 -0.00709 -0.01008 -0.58434 Y23 0.61151 0.00009 0.00000 0.01619 0.01949 0.63100 Z23 0.41178 0.00001 0.00000 -0.03904 -0.04104 0.37074 X24 -0.21276 0.00000 0.00000 -0.00783 -0.00885 -0.22162 Y24 -5.39150 0.00003 0.00000 0.00521 0.00823 -5.38327 Z24 0.02916 -0.00004 0.00000 0.01271 0.01799 0.04715 X25 -1.96158 0.00003 0.00000 0.02581 0.02047 -1.94111 Y25 1.82166 0.00003 0.00000 -0.00852 -0.00159 1.82006 Z25 3.81954 -0.00016 0.00000 -0.01483 -0.01901 3.80053 X26 -5.97646 0.00002 0.00000 0.00197 0.00020 -5.97626 Y26 -0.47155 -0.00002 0.00000 0.00427 0.00419 -0.46737 Z26 -1.15940 0.00004 0.00000 0.00733 0.00348 -1.15592 X27 -6.19109 0.00006 0.00000 -0.01992 -0.02021 -6.21130 Y27 -4.98800 -0.00004 0.00000 0.00619 0.00573 -4.98227 Z27 -1.40579 0.00000 0.00000 -0.01331 -0.01200 -1.41779 X28 -5.18615 -0.00004 0.00000 -0.03051 -0.03049 -5.21664 Y28 -6.74388 0.00006 0.00000 -0.00063 -0.00038 -6.74426 Z28 -1.03753 -0.00001 0.00000 -0.01815 -0.01419 -1.05172 X29 -7.90280 -0.00001 0.00000 -0.02191 -0.02287 -7.92566 Y29 -4.95203 -0.00001 0.00000 0.01205 0.01241 -4.93962 Z29 -0.26817 0.00003 0.00000 -0.01619 -0.01593 -0.28410 X30 -6.69874 0.00003 0.00000 -0.01593 -0.01508 -6.71382 Y30 -4.91023 -0.00001 0.00000 0.01650 0.01354 -4.89669 Z30 -3.39749 0.00004 0.00000 -0.01390 -0.01299 -3.41048 X31 -8.89118 0.00011 0.00000 -0.00830 -0.01194 -8.90312 Y31 2.44102 -0.00001 0.00000 -0.02374 -0.02264 2.41838 Z31 0.55264 -0.00008 0.00000 0.04180 0.03285 0.58549 X32 -10.32286 0.00003 0.00000 0.00040 -0.00279 -10.32565 Y32 0.96360 0.00001 0.00000 -0.03224 -0.03159 0.93200 Z32 0.52169 -0.00002 0.00000 0.04288 0.03485 0.55654 X33 -9.30163 0.00004 0.00000 -0.00624 -0.01117 -9.31280 Y33 3.72575 -0.00003 0.00000 -0.03440 -0.03158 3.69417 Z33 2.10807 -0.00004 0.00000 0.05120 0.04051 2.14858 X34 -8.99718 0.00001 0.00000 -0.02558 -0.02851 -9.02568 Y34 3.50086 -0.00009 0.00000 -0.01520 -0.01621 3.48465 Z34 -1.21314 0.00014 0.00000 0.04821 0.03793 -1.17521 X35 -1.31385 -0.00002 0.00000 -0.00612 -0.00496 -1.31881 Y35 -5.35443 0.00004 0.00000 -0.02392 -0.02562 -5.38005 Z35 -3.71122 0.00007 0.00000 0.01263 0.01726 -3.69396 X36 0.23598 -0.00001 0.00000 -0.01671 -0.02105 0.21493 Y36 6.87484 -0.00001 0.00000 0.00064 0.00317 6.87801 Z36 -0.44674 0.00004 0.00000 -0.02903 -0.03790 -0.48464 X37 3.91749 0.00002 0.00000 -0.00936 -0.00930 3.90820 Y37 -4.86848 -0.00001 0.00000 -0.00882 -0.00708 -4.87556 Z37 -2.08668 0.00000 0.00000 0.00568 0.01276 -2.07392 X38 3.48828 0.00002 0.00000 -0.01777 -0.02143 3.46686 Y38 -3.05309 0.00001 0.00000 0.02028 0.02829 -3.02480 Z38 3.36641 -0.00001 0.00000 -0.00200 0.00266 3.36907 X39 -0.54588 0.00000 0.00000 -0.00835 -0.00640 -0.55228 Y39 -4.88480 0.00004 0.00000 -0.03180 -0.03515 -4.91994 Z39 -5.30123 -0.00001 0.00000 0.00923 0.01376 -5.28747 X40 6.04833 0.00143 0.00000 0.04139 0.04122 6.08954 Y40 1.33049 -0.00047 0.00000 0.01903 0.01819 1.34869 Z40 -4.87194 -0.00002 0.00000 0.04288 0.04393 -4.82801 X41 7.00646 -0.00013 0.00000 0.07603 0.07462 7.08108 Y41 3.63983 -0.00014 0.00000 0.00266 0.00324 3.64307 Z41 -3.90180 0.00049 0.00000 0.03589 0.03482 -3.86697 X42 5.38783 0.00074 0.00000 0.09587 0.09383 5.48166 Y42 4.84234 -0.00076 0.00000 -0.00541 -0.00473 4.83761 Z42 -3.47434 -0.00024 0.00000 0.09807 0.09467 -3.37967 X43 8.09231 -0.00062 0.00000 0.12416 0.12186 8.21417 Y43 3.34890 0.00014 0.00000 -0.01938 -0.01647 3.33243 Z43 -2.16431 -0.00099 0.00000 -0.00715 -0.00720 -2.17151 X44 8.19583 -0.00007 0.00000 0.03498 0.03410 8.22993 Y44 4.61181 -0.00004 0.00000 0.01952 0.01880 4.63060 Z44 -5.28101 0.00022 0.00000 0.01467 0.01311 -5.26789 X45 7.44254 -0.00138 0.00000 0.02001 0.02045 7.46298 Y45 0.25080 0.00134 0.00000 0.03994 0.03892 0.28972 Z45 -5.28769 0.00048 0.00000 -0.03818 -0.03509 -5.32278 Item Value Threshold Converged? Maximum Force 0.001433 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.121859 0.001800 NO RMS Displacement 0.025512 0.001200 NO Predicted change in Energy=-2.563116D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902451 1.364106 0.998476 2 6 0 -2.254442 1.769550 0.454628 3 1 0 -2.153628 2.144860 -0.564877 4 1 0 -2.607835 2.598068 1.073009 5 6 0 -3.327149 0.679475 0.467639 6 1 0 -3.282139 0.126351 1.411929 7 6 0 -2.445611 -1.427048 -0.362417 8 1 0 -2.184722 -1.504236 0.697698 9 6 0 -1.141331 -1.345565 -1.104899 10 1 0 -1.050683 -0.601667 -1.883773 11 6 0 -0.006080 -2.200270 -0.837287 12 6 0 1.400551 -1.721069 -1.064622 13 1 0 1.478187 -1.195307 -2.020256 14 6 0 1.862046 -0.740332 0.013906 15 1 0 2.907706 -0.509719 -0.163062 16 6 0 1.085356 0.564213 -0.003626 17 1 0 1.227971 0.961198 -1.014484 18 6 0 1.453746 1.627265 1.017815 19 1 0 2.322592 2.210855 0.728705 20 1 0 1.639949 1.176874 1.993207 21 6 0 0.175183 2.443768 1.099366 22 1 0 0.082679 3.027963 2.007413 23 8 0 -0.309221 0.333909 0.196188 24 1 0 -0.117274 -2.848702 0.024950 25 1 0 -1.027192 0.963136 2.011152 26 8 0 -3.162500 -0.247319 -0.611688 27 6 0 -3.286878 -2.636505 -0.750263 28 1 0 -2.760528 -3.568907 -0.556545 29 1 0 -4.194080 -2.613933 -0.150338 30 1 0 -3.552801 -2.591214 -1.804749 31 6 0 -4.711329 1.279751 0.309830 32 1 0 -5.464096 0.493194 0.294509 33 1 0 -4.928120 1.954869 1.136980 34 1 0 -4.776185 1.843999 -0.621892 35 8 0 -0.697886 -2.846999 -1.954760 36 17 0 0.113737 3.639688 -0.256461 37 1 0 2.068130 -2.580033 -1.097469 38 35 0 1.834581 -1.600655 1.782834 39 1 0 -0.292253 -2.603522 -2.798009 40 8 0 3.222448 0.713694 -2.554873 41 6 0 3.747146 1.927830 -2.046314 42 1 0 2.900769 2.559955 -1.788444 43 1 0 4.346753 1.763447 -1.149112 44 1 0 4.355093 2.450409 -2.787650 45 1 0 3.949241 0.153314 -2.816694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512626 0.000000 3 H 2.149208 1.091060 0.000000 4 H 2.106313 1.092576 1.759082 0.000000 5 C 2.574815 1.529423 2.142568 2.136559 0.000000 6 H 2.714019 2.161641 3.042315 2.584364 1.095288 7 C 3.467552 3.304898 3.589537 4.276485 2.429720 8 H 3.156275 3.283538 3.861472 4.141109 2.475209 9 C 3.438542 3.657196 3.674158 4.737737 3.369193 10 H 3.491933 3.541162 3.240276 4.626617 3.514650 11 C 4.108319 4.741693 4.854517 5.782941 4.585332 12 C 4.367894 5.277454 5.275163 6.268299 5.519202 13 H 4.618525 5.371029 5.144407 6.376014 5.726752 14 C 3.611161 4.841407 4.978450 5.678596 5.399026 15 H 4.402009 5.676652 5.729341 6.450380 6.378510 16 C 2.365463 3.580096 3.647529 4.351479 4.439097 17 H 2.958554 3.865090 3.610874 4.663730 4.798456 18 C 2.370926 3.753410 3.973156 4.176356 4.904892 19 H 3.345245 4.606421 4.659856 4.957580 5.859425 20 H 2.736484 4.229039 4.676753 4.572770 5.219850 21 C 1.528772 2.602563 2.877918 2.787418 3.972171 22 H 2.181021 3.075204 3.521025 2.880415 4.417378 23 O 1.434187 2.431407 2.694550 3.343479 3.049753 24 H 4.394543 5.106893 5.424969 6.080183 4.790334 25 H 1.096289 2.139910 3.049796 2.459990 2.784367 26 O 3.208917 2.455476 2.596640 3.352922 1.432133 27 C 4.974783 4.683055 4.917324 5.584457 3.532793 28 H 5.495922 5.456897 5.745915 6.380465 4.406672 29 H 5.289555 4.831470 5.194362 5.583699 3.461213 30 H 5.525123 5.080038 5.091696 6.008585 3.988994 31 C 3.871550 2.509414 2.838197 2.597130 1.516966 32 H 4.697092 3.457832 3.798124 3.632462 2.152026 33 H 4.071142 2.765593 3.260402 2.408634 2.153545 34 H 4.226312 2.742923 2.640374 2.853603 2.154739 35 O 5.147510 5.435122 5.382344 6.516444 5.021659 36 Cl 2.790301 3.100216 2.733235 3.203033 4.596400 37 H 5.364100 6.325544 6.358578 7.306734 6.494844 38 Br 4.110519 5.462831 5.953691 6.153714 5.794152 39 H 5.525189 5.792547 5.567651 6.885001 5.536526 40 O 5.483076 6.337843 5.908512 7.120716 7.213458 41 C 5.586348 6.503755 6.087766 7.110920 7.610783 42 H 4.864304 5.677351 5.216929 6.207583 6.885716 43 H 5.685574 6.793217 6.537718 7.348518 7.916923 44 H 6.569366 7.393368 6.884586 7.962968 8.529359 45 H 6.289710 7.197183 6.803083 8.006364 8.000597 6 7 8 9 10 6 H 0.000000 7 C 2.502225 0.000000 8 H 2.091235 1.094470 0.000000 9 C 3.617184 1.503019 2.088827 0.000000 10 H 4.046117 2.222972 2.960519 1.080855 0.000000 11 C 4.604857 2.602823 2.754474 1.446006 2.177581 12 C 5.610156 3.920779 4.000871 2.569784 2.816490 13 H 6.015595 4.265950 4.571610 2.778909 2.601196 14 C 5.400764 4.378255 4.174620 3.261642 3.479139 15 H 6.418673 5.435002 5.259543 4.240330 4.317191 16 C 4.611999 4.069592 3.932397 3.133398 3.075205 17 H 5.188984 4.429912 4.544932 3.308009 2.896631 18 C 4.983642 5.141873 4.811156 4.480855 4.433905 19 H 6.018719 6.095954 5.841125 5.292352 5.110216 20 H 5.066403 5.387131 4.847144 4.867903 5.043182 21 C 4.173871 4.897815 4.617058 4.577230 4.435824 22 H 4.482852 5.644065 5.234242 5.505673 5.440593 23 O 3.218594 2.824389 2.673536 2.281637 2.398188 24 H 4.559717 2.755414 2.556270 2.141184 3.092514 25 H 2.478722 3.654958 3.025386 3.879806 4.197571 26 O 2.061303 1.402792 2.061646 2.352557 2.490690 27 C 3.508342 1.523463 2.143215 2.528965 3.228929 28 H 4.219229 2.173573 2.483454 2.804593 3.672822 29 H 3.283514 2.123868 2.447062 3.440817 4.115210 30 H 4.219649 2.159045 3.052115 2.802966 3.197677 31 C 2.141853 3.593348 3.779519 4.651733 4.663899 32 H 2.478737 3.637325 3.860905 4.901600 5.042009 33 H 2.475547 4.455155 4.436735 5.500787 5.540338 34 H 3.052690 4.024755 4.434826 4.859916 4.631738 35 O 5.182062 2.757964 3.324038 1.781351 2.273988 36 Cl 5.163240 5.677439 5.714306 5.210355 4.689682 37 H 6.499767 4.716306 4.739907 3.438693 3.776135 38 Br 5.413035 4.790855 4.164326 4.154531 4.771449 39 H 5.840822 3.457333 4.124298 2.273766 2.327760 40 O 7.641345 6.443333 6.688492 5.038407 4.521084 41 C 8.038385 7.241614 7.382123 5.958070 5.426227 42 H 7.375173 6.820083 6.968556 5.662058 5.061513 43 H 8.212127 7.545487 7.533169 6.307692 5.938502 44 H 9.020257 8.195488 8.399765 6.888523 6.273322 45 H 8.377043 7.029592 7.261124 5.575913 5.141942 11 12 13 14 15 11 C 0.000000 12 C 1.503305 0.000000 13 H 2.147654 1.093476 0.000000 14 C 2.519097 1.529067 2.119473 0.000000 15 H 3.435505 2.133470 2.441868 1.085313 0.000000 16 C 3.086841 2.539207 2.704999 1.518352 2.121252 17 H 3.398406 2.688281 2.392634 2.086826 2.389566 18 C 4.496946 3.943439 4.146972 2.603854 2.841684 19 H 5.228105 4.418847 4.457773 3.071245 2.922179 20 H 4.703852 4.219681 4.664900 2.764533 3.016837 21 C 5.034935 4.850797 4.967164 3.763272 4.217047 22 H 5.952699 5.807538 6.000464 4.619553 5.020651 23 O 2.753549 2.955656 3.232020 2.429326 3.345055 24 H 1.084565 2.182319 3.076049 2.891895 3.828406 25 H 4.377604 4.749661 5.214216 3.903651 4.730743 26 O 3.718589 4.816485 4.941531 5.087288 6.092415 27 C 3.310817 4.786317 5.137682 5.539932 6.575781 28 H 3.088522 4.581182 5.073770 5.449261 6.453088 29 H 4.264078 5.738730 6.138706 6.341453 7.406973 30 H 3.697032 5.083368 5.225499 6.004485 6.983259 31 C 5.963706 6.946158 7.061538 6.883136 7.840632 32 H 6.190772 7.339863 7.510292 7.434561 8.444068 33 H 6.737165 7.642752 7.805929 7.391331 8.316518 34 H 6.257509 7.145473 7.092953 7.151862 8.049391 35 O 1.464786 2.542342 2.732704 3.855768 4.655465 36 Cl 5.869995 5.571960 5.324460 4.723797 5.003255 37 H 2.124679 1.088375 1.765513 2.159196 2.421612 38 Br 3.257700 2.882861 3.841199 1.967235 2.475530 39 H 2.022112 2.578554 2.392160 4.002418 4.643996 40 O 4.675969 3.386477 2.640558 3.250156 2.704914 41 C 5.708736 4.447999 3.860420 3.862279 3.192639 42 H 5.658111 4.593663 4.022371 3.901193 3.473444 43 H 5.895376 4.563891 4.212100 3.714201 2.865386 44 H 6.667276 5.394384 4.707093 4.923904 4.212570 45 H 5.010187 3.616475 2.925611 3.628675 2.926802 16 17 18 19 20 16 C 0.000000 17 H 1.095341 0.000000 18 C 1.519583 2.150549 0.000000 19 H 2.185977 2.408017 1.085843 0.000000 20 H 2.161081 3.043427 1.090373 1.770334 0.000000 21 C 2.361722 2.788321 1.519227 2.191575 2.132958 22 H 3.334623 3.836023 2.195697 2.705545 2.419054 23 O 1.427519 2.054794 2.335786 3.276117 2.781930 24 H 3.618718 4.171984 4.846459 5.661037 4.813225 25 H 2.946410 3.773624 2.753696 3.797701 2.675752 26 O 4.367220 4.571542 5.242049 6.158370 5.646001 27 C 5.469779 5.779026 6.616596 7.559788 6.807504 28 H 5.672673 6.053073 6.873058 7.803566 6.956140 29 H 6.163974 6.551866 7.158930 8.155876 7.280172 30 H 5.891796 6.008322 7.129372 7.999907 7.455710 31 C 5.849085 6.093485 6.215316 7.107633 6.571383 32 H 6.556619 6.834929 7.047399 7.985700 7.336243 33 H 6.276687 6.596487 6.391381 7.266708 6.669178 34 H 6.031399 6.081395 6.445748 7.235423 6.960645 35 O 4.315465 4.369830 5.786602 6.473497 6.102743 36 Cl 3.235200 2.998404 2.732994 2.809120 3.668213 37 H 3.471112 3.640477 4.749026 5.133447 4.883644 38 Br 2.905069 3.841361 3.339124 3.984589 2.792276 39 H 4.443076 4.266061 5.958908 6.515624 6.401606 40 O 3.331422 2.532192 4.089868 3.719290 4.837755 41 C 3.621762 2.888822 3.839129 3.132122 4.617570 42 H 3.234855 2.439936 3.292245 2.606184 4.219415 43 H 3.658827 3.223124 3.617127 2.797070 4.188679 44 H 4.690385 3.891113 4.855610 4.068562 5.643624 45 H 4.035347 3.362432 4.806608 4.410138 5.432832 21 22 23 24 25 21 C 0.000000 22 H 1.083694 0.000000 23 O 2.345609 3.269870 0.000000 24 H 5.408339 6.205266 3.192989 0.000000 25 H 2.114080 2.344214 2.050732 4.393524 0.000000 26 O 4.616253 5.302675 3.021869 4.055355 3.592218 27 C 6.419981 7.144570 4.311098 3.269919 5.068432 28 H 6.892946 7.627346 4.669849 2.800647 5.489711 29 H 6.799453 7.401186 4.888965 4.087321 5.243723 30 H 6.905273 7.702237 4.804259 3.900890 5.794239 31 C 5.084909 5.377782 4.504007 6.183091 4.070332 32 H 6.021130 6.334494 5.158272 6.311057 4.780567 33 H 5.126807 5.197816 4.984659 6.888769 4.118853 34 H 5.276220 5.650095 4.785749 6.644193 4.665167 35 O 6.171073 7.129045 3.859510 2.063096 5.509449 36 Cl 1.808941 2.345272 3.363326 6.498597 3.688865 37 H 5.800681 6.710584 3.976985 2.471437 5.639024 38 Br 4.424713 4.954160 3.294825 2.908181 3.849013 39 H 6.393994 7.412576 4.194521 2.838984 6.032347 40 O 5.062849 6.002371 4.492801 5.522671 6.242616 41 C 4.787527 5.574166 4.901380 6.483760 6.339399 42 H 3.972626 4.750704 4.381562 6.453724 5.693473 43 H 4.787534 5.453896 5.052872 6.525173 6.285464 44 H 5.707940 6.448234 5.927790 7.482871 7.362709 45 H 5.901289 6.818059 5.219634 5.798585 6.980601 26 27 28 29 30 26 O 0.000000 27 C 2.396430 0.000000 28 H 3.346277 1.088092 0.000000 29 H 2.622567 1.087858 1.769760 0.000000 30 H 2.658867 1.088443 1.772454 1.774495 0.000000 31 C 2.362204 4.299990 5.297708 3.954753 4.560483 32 H 2.582034 3.953080 4.953205 3.386011 4.192078 33 H 3.320375 5.228391 6.170785 4.803119 5.586783 34 H 2.641533 4.723286 5.776391 4.520438 4.750467 35 O 3.825768 2.863215 2.594350 3.941273 2.870273 36 Cl 5.095954 7.155321 7.766293 7.594493 7.393568 37 H 5.747785 5.366549 4.958469 6.333521 5.665265 38 Br 5.704041 5.806798 5.519216 6.411603 6.547965 39 H 4.309293 3.627965 3.471097 4.715350 3.408502 40 O 6.742928 7.540012 7.624303 8.477015 7.575559 41 C 7.384622 8.484716 8.647738 9.342666 8.588908 42 H 6.784451 8.146655 8.433909 8.932491 8.257322 43 H 7.792362 8.819920 8.904976 9.649085 9.044108 44 H 8.278089 9.403582 9.583427 10.280629 9.429679 45 H 7.456502 8.025873 7.999013 9.004487 8.052148 31 32 33 34 35 31 C 0.000000 32 H 1.088837 0.000000 33 H 1.089477 1.770175 0.000000 34 H 1.091187 1.771351 1.768900 0.000000 35 O 6.185964 6.239621 7.107157 6.357242 0.000000 36 Cl 5.401042 6.427770 5.495509 5.222010 6.754263 37 H 7.927136 8.253288 8.631664 8.163509 2.908103 38 Br 7.301740 7.737571 7.667660 7.832661 4.683628 39 H 6.653323 6.775049 7.599627 6.679939 0.966896 40 O 8.454097 9.144597 9.033386 8.306151 5.329886 41 C 8.804387 9.611692 9.240906 8.641944 6.524239 42 H 7.999106 8.864602 8.379483 7.798017 6.497164 43 H 9.187563 9.997518 9.554378 9.138515 6.881400 44 H 9.652193 10.476015 10.090904 9.404174 7.368096 45 H 9.276285 9.919981 9.883556 9.154705 5.598267 36 37 38 39 40 36 Cl 0.000000 37 H 6.573574 0.000000 38 Br 5.880580 3.051208 0.000000 39 H 6.752923 2.909260 5.149105 0.000000 40 O 4.848528 3.782210 5.108628 4.839025 0.000000 41 C 4.397237 4.903084 5.547115 6.116776 1.417063 42 H 3.358621 5.252639 5.585826 6.154357 2.024740 43 H 4.715456 4.905162 5.120986 6.581008 2.083797 44 H 5.080394 5.778604 6.607073 6.865869 2.086444 45 H 5.781063 3.737044 5.357597 5.058732 0.954360 41 42 43 44 45 41 C 0.000000 42 H 1.087398 0.000000 43 H 1.091568 1.770322 0.000000 44 H 1.091909 1.767901 1.776736 0.000000 45 H 1.945054 2.819311 2.351888 2.332853 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 0.836858 1.396412 -0.989517 2 6 0 2.158352 1.865577 -0.422442 3 1 0 2.022929 2.230780 0.596724 4 1 0 2.480160 2.713347 -1.031908 5 6 0 3.283680 0.829830 -0.422315 6 1 0 3.281066 0.279490 -1.369298 7 6 0 2.494221 -1.321405 0.385449 8 1 0 2.254344 -1.406514 -0.679013 9 6 0 1.175874 -1.307780 1.107143 10 1 0 1.036215 -0.572837 1.887271 11 6 0 0.088636 -2.216225 0.818052 12 6 0 -1.343389 -1.808060 1.024529 13 1 0 -1.462084 -1.291152 1.980775 14 6 0 -1.835580 -0.846357 -0.057563 15 1 0 -2.894037 -0.668433 0.103423 16 6 0 -1.124672 0.494828 -0.022584 17 1 0 -1.302773 0.879658 0.987345 18 6 0 -1.528858 1.543076 -1.045785 19 1 0 -2.429962 2.081755 -0.768489 20 1 0 -1.677057 1.088521 -2.025749 21 6 0 -0.291065 2.422037 -1.103647 22 1 0 -0.213120 3.014239 -2.007866 23 8 0 0.282580 0.334534 -0.200794 24 1 0 0.245421 -2.854422 -0.044736 25 1 0 0.997336 1.006729 -2.001566 26 8 0 3.147894 -0.108895 0.650700 27 6 0 3.387949 -2.489643 0.782199 28 1 0 2.911456 -3.445983 0.576500 29 1 0 4.302347 -2.419587 0.197047 30 1 0 3.634519 -2.436118 1.840995 31 6 0 4.633827 1.496943 -0.239970 32 1 0 5.424200 0.748426 -0.215515 33 1 0 4.830114 2.185719 -1.060957 34 1 0 4.655911 2.059430 0.694808 35 8 0 0.793706 -2.833144 1.944057 36 17 0 -0.310337 3.613308 0.257518 37 1 0 -1.968149 -2.699059 1.043368 38 35 0 -1.737535 -1.696163 -1.829068 39 1 0 0.363190 -2.613844 2.781583 40 8 0 -3.306811 0.526988 2.494478 41 6 0 -3.882710 1.716073 1.982145 42 1 0 -3.064608 2.390365 1.740332 43 1 0 -4.459130 1.526417 1.074791 44 1 0 -4.527439 2.204616 2.715574 45 1 0 -4.009097 -0.069764 2.742439 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2528618 0.2090945 0.1592160 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 2487.8119422973 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 = 2487.7675493710 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= 1.10D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.71D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.001051 0.001823 -0.005093 Ang= -0.63 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 7.77D-15 for 2909. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2905 2797. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2909. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2912 1430. Error on total polarization charges = 0.01631 SCF Done: E(RwB97XD) = -3883.72104023 A.U. after 11 cycles NFock= 11 Conv=0.48D-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 -0.000123860 -0.000057346 0.000027893 2 6 0.000116597 0.000189001 -0.000062687 3 1 -0.000037498 -0.000149353 0.000420219 4 1 0.000188276 -0.000276468 -0.000216654 5 6 -0.000059265 -0.000003595 0.000010074 6 1 0.000004054 0.000088993 -0.000122615 7 6 -0.000071764 -0.000009205 -0.000018231 8 1 -0.000003075 0.000006129 -0.000047239 9 6 -0.000028692 0.000031568 -0.000006546 10 1 0.000009402 -0.000082986 0.000069558 11 6 -0.000003494 -0.000042635 -0.000041362 12 6 0.000004491 0.000015536 -0.000000611 13 1 0.000015152 0.000000925 0.000061522 14 6 -0.000038101 0.000008837 -0.000001766 15 1 0.000031050 0.000039729 -0.000044729 16 6 -0.000043006 -0.000065944 -0.000022842 17 1 -0.000038493 -0.000045539 0.000062143 18 6 0.000029930 0.000025736 0.000002952 19 1 -0.000014654 -0.000016822 0.000023287 20 1 -0.000000404 -0.000004050 -0.000008849 21 6 -0.000004900 -0.000005899 0.000012654 22 1 -0.000001493 -0.000003465 -0.000003941 23 8 -0.000086522 0.000207683 0.000129417 24 1 -0.000012633 0.000053651 -0.000080475 25 1 0.000013654 0.000065734 -0.000273129 26 8 0.000011867 -0.000027744 0.000087487 27 6 0.000056232 0.000006699 0.000023816 28 1 -0.000020296 0.000053715 0.000009599 29 1 0.000028642 -0.000000491 0.000000066 30 1 0.000019319 -0.000006024 0.000029888 31 6 0.000061817 -0.000015686 -0.000051602 32 1 0.000033911 0.000035472 -0.000022558 33 1 0.000038888 -0.000042238 -0.000053887 34 1 0.000004837 -0.000073934 0.000114279 35 8 0.000028353 0.000059489 0.000033998 36 17 -0.000006619 -0.000018174 0.000057269 37 1 0.000000602 0.000026959 -0.000001203 38 35 0.000021728 0.000013281 -0.000059673 39 1 -0.000016933 0.000044387 0.000038177 40 8 -0.001871885 0.001008021 0.000221057 41 6 0.000135251 0.000015859 -0.000578853 42 1 -0.000845080 0.000816428 0.000261487 43 1 0.000596878 -0.000145368 0.000965501 44 1 0.000031749 -0.000012330 -0.000256717 45 1 0.001845988 -0.001708536 -0.000686175 ------------------------------------------------------------------- Cartesian Forces: Max 0.001871885 RMS 0.000336461 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02926 0.00018 0.00023 0.00031 0.00046 Eigenvalues --- 0.00082 0.00100 0.00118 0.00144 0.00193 Eigenvalues --- 0.00227 0.00266 0.00286 0.00305 0.00458 Eigenvalues --- 0.00519 0.00669 0.00729 0.00781 0.00961 Eigenvalues --- 0.01067 0.01193 0.01512 0.01612 0.01890 Eigenvalues --- 0.02003 0.02049 0.02275 0.02541 0.02625 Eigenvalues --- 0.02819 0.03297 0.03493 0.03630 0.03941 Eigenvalues --- 0.04227 0.04628 0.04941 0.04978 0.05021 Eigenvalues --- 0.05229 0.05288 0.05515 0.05744 0.05921 Eigenvalues --- 0.06052 0.06227 0.06296 0.06458 0.06792 Eigenvalues --- 0.07077 0.07277 0.07666 0.08286 0.08797 Eigenvalues --- 0.09360 0.09435 0.09531 0.09669 0.09776 Eigenvalues --- 0.09994 0.10717 0.11242 0.11421 0.11628 Eigenvalues --- 0.12650 0.13112 0.13161 0.13373 0.13655 Eigenvalues --- 0.13948 0.14828 0.15492 0.16156 0.16823 Eigenvalues --- 0.17686 0.18392 0.18791 0.19047 0.19312 Eigenvalues --- 0.20866 0.21981 0.24354 0.25141 0.25779 Eigenvalues --- 0.28016 0.31271 0.32778 0.34838 0.36105 Eigenvalues --- 0.37258 0.40154 0.43374 0.45854 0.48295 Eigenvalues --- 0.51205 0.52385 0.56118 0.59091 0.60534 Eigenvalues --- 0.63163 0.65618 0.67460 0.69654 0.72569 Eigenvalues --- 0.73165 0.74188 0.74899 0.76779 0.77566 Eigenvalues --- 0.80363 0.81784 0.82470 0.83425 0.84732 Eigenvalues --- 0.85076 0.86433 0.86802 0.87159 0.87785 Eigenvalues --- 0.88738 0.89183 0.89868 0.92572 0.93310 Eigenvalues --- 0.94312 1.07380 1.11114 1.15066 Eigenvectors required to have negative eigenvalues: Y9 Z9 Y35 X35 X39 1 0.43457 0.41554 -0.38628 0.37762 0.18653 Z11 Y7 Z8 Z7 X27 1 -0.17720 0.13695 0.13573 0.11165 0.11113 RFO step: Lambda0=9.098339646D-09 Lambda=-4.40690216D-05. Linear search not attempted -- option 19 set. TrRot= 0.000910 -0.000752 -0.000076 -1.042727 0.000720 1.042713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.70538 -0.00012 0.00000 -0.00457 -0.00293 -1.70832 Y1 2.57779 -0.00006 0.00000 -0.00166 -0.00356 2.57422 Z1 1.88685 0.00003 0.00000 0.00574 0.00788 1.89473 X2 -4.26028 0.00012 0.00000 0.00227 0.00353 -4.25675 Y2 3.34397 0.00019 0.00000 -0.00277 -0.00399 3.33997 Z2 0.85912 -0.00006 0.00000 -0.00850 -0.00495 0.85417 X3 -4.06977 -0.00004 0.00000 0.01226 0.01284 -4.05693 Y3 4.05320 -0.00015 0.00000 -0.01398 -0.01401 4.03919 Z3 -1.06746 0.00042 0.00000 -0.00963 -0.00573 -1.07319 X4 -4.92809 0.00019 0.00000 0.00194 0.00365 -4.92445 Y4 4.90964 -0.00028 0.00000 0.00424 0.00231 4.91194 Z4 2.02769 -0.00022 0.00000 -0.02119 -0.01643 2.01127 X5 -6.28740 -0.00006 0.00000 -0.00331 -0.00206 -6.28946 Y5 1.28402 0.00000 0.00000 0.00260 0.00139 1.28541 Z5 0.88371 0.00001 0.00000 -0.00677 -0.00376 0.87995 X6 -6.20234 0.00000 0.00000 -0.01005 -0.00817 -6.21051 Y6 0.23877 0.00009 0.00000 0.00902 0.00670 0.24547 Z6 2.66816 -0.00012 0.00000 -0.00342 -0.00109 2.66707 X7 -4.62154 -0.00007 0.00000 0.00208 0.00271 -4.61883 Y7 -2.69673 -0.00001 0.00000 0.00092 0.00065 -2.69608 Z7 -0.68487 -0.00002 0.00000 0.00450 0.00443 -0.68044 X8 -4.12853 0.00000 0.00000 0.00430 0.00565 -4.12287 Y8 -2.84259 0.00001 0.00000 0.00736 0.00584 -2.83675 Z8 1.31846 -0.00005 0.00000 0.00428 0.00394 1.32240 X9 -2.15680 -0.00003 0.00000 0.00090 0.00102 -2.15579 Y9 -2.54275 0.00003 0.00000 0.00597 0.00654 -2.53621 Z9 -2.08796 -0.00001 0.00000 0.00341 0.00253 -2.08542 X10 -1.98550 0.00001 0.00000 -0.00051 -0.00091 -1.98641 Y10 -1.13699 -0.00008 0.00000 0.01143 0.01292 -1.12407 Z10 -3.55981 0.00007 0.00000 0.00900 0.00894 -3.55087 X11 -0.01149 0.00000 0.00000 0.00225 0.00252 -0.00897 Y11 -4.15791 -0.00004 0.00000 0.00567 0.00591 -4.15200 Z11 -1.58224 -0.00004 0.00000 -0.00484 -0.00750 -1.58974 X12 2.64666 0.00000 0.00000 0.00127 0.00140 2.64806 Y12 -3.25235 0.00002 0.00000 0.00871 0.00918 -3.24317 Z12 -2.01184 0.00000 0.00000 -0.00430 -0.00735 -2.01919 X13 2.79337 0.00002 0.00000 -0.00045 -0.00096 2.79241 Y13 -2.25880 0.00000 0.00000 0.01394 0.01553 -2.24327 Z13 -3.81773 0.00006 0.00000 -0.00129 -0.00378 -3.82151 X14 3.51876 -0.00004 0.00000 0.00188 0.00277 3.52153 Y14 -1.39902 0.00001 0.00000 0.00423 0.00341 -1.39561 Z14 0.02628 0.00000 0.00000 -0.00071 -0.00294 0.02334 X15 5.49477 0.00003 0.00000 0.00031 0.00110 5.49586 Y15 -0.96323 0.00004 0.00000 0.00903 0.00840 -0.95483 Z15 -0.30814 -0.00004 0.00000 -0.00383 -0.00649 -0.31464 X16 2.05103 -0.00004 0.00000 -0.00258 -0.00166 2.04937 Y16 1.06621 -0.00007 0.00000 0.00113 0.00034 1.06655 Z16 -0.00685 -0.00002 0.00000 0.00921 0.00906 0.00220 X17 2.32053 -0.00004 0.00000 -0.00920 -0.00896 2.31157 Y17 1.81640 -0.00005 0.00000 0.00620 0.00660 1.82300 Z17 -1.91710 0.00006 0.00000 0.01051 0.01073 -1.90636 X18 2.74718 0.00003 0.00000 -0.00319 -0.00154 2.74565 Y18 3.07508 0.00003 0.00000 -0.00137 -0.00336 3.07172 Z18 1.92339 0.00000 0.00000 0.01178 0.01262 1.93601 X19 4.38906 -0.00001 0.00000 -0.00346 -0.00198 4.38708 Y19 4.17791 -0.00002 0.00000 0.00004 -0.00163 4.17628 Z19 1.37705 0.00002 0.00000 0.01397 0.01490 1.39195 X20 3.09905 0.00000 0.00000 -0.00397 -0.00166 3.09739 Y20 2.22397 0.00000 0.00000 -0.00429 -0.00744 2.21653 Z20 3.76662 -0.00001 0.00000 0.01055 0.01073 3.77735 X21 0.33105 0.00000 0.00000 -0.00395 -0.00222 0.32883 Y21 4.61805 -0.00001 0.00000 -0.00221 -0.00426 4.61379 Z21 2.07750 0.00001 0.00000 0.01224 0.01491 2.09241 X22 0.15624 0.00000 0.00000 -0.00616 -0.00379 0.15245 Y22 5.72202 0.00000 0.00000 -0.00600 -0.00912 5.71290 Z22 3.79346 0.00000 0.00000 0.01435 0.01778 3.81124 X23 -0.58434 -0.00009 0.00000 0.00030 0.00136 -0.58299 Y23 0.63100 0.00021 0.00000 -0.00543 -0.00642 0.62458 Z23 0.37074 0.00013 0.00000 0.01584 0.01636 0.38710 X24 -0.22162 -0.00001 0.00000 0.00421 0.00506 -0.21656 Y24 -5.38327 0.00005 0.00000 -0.00127 -0.00204 -5.38531 Z24 0.04715 -0.00008 0.00000 -0.01032 -0.01367 0.03348 X25 -1.94111 0.00001 0.00000 -0.01481 -0.01249 -1.95360 Y25 1.82006 0.00007 0.00000 0.00157 -0.00152 1.81854 Z25 3.80053 -0.00027 0.00000 0.00441 0.00617 3.80670 X26 -5.97626 0.00001 0.00000 -0.00604 -0.00555 -5.98181 Y26 -0.46737 -0.00003 0.00000 -0.00549 -0.00544 -0.47280 Z26 -1.15592 0.00009 0.00000 0.00057 0.00237 -1.15356 X27 -6.21130 0.00006 0.00000 0.01002 0.01035 -6.20095 Y27 -4.98227 0.00001 0.00000 -0.00628 -0.00607 -4.98834 Z27 -1.41779 0.00002 0.00000 0.01238 0.01145 -1.40634 X28 -5.21664 -0.00002 0.00000 0.01692 0.01736 -5.19928 Y28 -6.74426 0.00005 0.00000 -0.00117 -0.00120 -6.74546 Z28 -1.05172 0.00001 0.00000 0.01649 0.01411 -1.03761 X29 -7.92566 0.00003 0.00000 0.01127 0.01201 -7.91365 Y29 -4.93962 0.00000 0.00000 -0.00985 -0.01032 -4.94994 Z29 -0.28410 0.00000 0.00000 0.01420 0.01392 -0.27018 X30 -6.71382 0.00002 0.00000 0.00781 0.00742 -6.70640 Y30 -4.89669 -0.00001 0.00000 -0.01400 -0.01255 -4.90924 Z30 -3.41048 0.00003 0.00000 0.01281 0.01211 -3.39837 X31 -8.90312 0.00006 0.00000 0.00112 0.00227 -8.90085 Y31 2.41838 -0.00002 0.00000 0.00823 0.00724 2.42562 Z31 0.58549 -0.00005 0.00000 -0.01669 -0.01203 0.57346 X32 -10.32565 0.00003 0.00000 -0.00268 -0.00156 -10.32720 Y32 0.93200 0.00004 0.00000 0.01216 0.01121 0.94321 Z32 0.55654 -0.00002 0.00000 -0.01646 -0.01221 0.54434 X33 -9.31280 0.00004 0.00000 0.00097 0.00270 -9.31010 Y33 3.69417 -0.00004 0.00000 0.01356 0.01161 3.70578 Z33 2.14858 -0.00005 0.00000 -0.02157 -0.01596 2.13262 X34 -9.02568 0.00000 0.00000 0.00837 0.00890 -9.01679 Y34 3.48465 -0.00007 0.00000 0.00324 0.00335 3.48800 Z34 -1.17521 0.00011 0.00000 -0.01951 -0.01415 -1.18935 X35 -1.31881 0.00003 0.00000 -0.00023 -0.00074 -1.31955 Y35 -5.38005 0.00006 0.00000 0.01485 0.01641 -5.36363 Z35 -3.69396 0.00003 0.00000 -0.00849 -0.01142 -3.70538 X36 0.21493 -0.00001 0.00000 -0.00051 0.00033 0.21526 Y36 6.87801 -0.00002 0.00000 0.00409 0.00362 6.88164 Z36 -0.48464 0.00006 0.00000 0.01799 0.02212 -0.46252 X37 3.90820 0.00000 0.00000 0.00272 0.00280 3.91100 Y37 -4.87556 0.00003 0.00000 0.01020 0.01070 -4.86486 Z37 -2.07392 0.00000 0.00000 -0.00966 -0.01418 -2.08810 X38 3.46686 0.00002 0.00000 0.01213 0.01422 3.48107 Y38 -3.02480 0.00001 0.00000 -0.00511 -0.00800 -3.03280 Z38 3.36907 -0.00006 0.00000 -0.00602 -0.00924 3.35982 X39 -0.55228 -0.00002 0.00000 -0.00289 -0.00396 -0.55624 Y39 -4.91994 0.00004 0.00000 0.02309 0.02564 -4.89430 Z39 -5.28747 0.00004 0.00000 -0.00705 -0.00997 -5.29744 X40 6.08954 -0.00187 0.00000 -0.00126 -0.00209 6.08745 Y40 1.34869 0.00101 0.00000 -0.01620 -0.01402 1.33467 Z40 -4.82801 0.00022 0.00000 -0.01700 -0.01845 -4.84646 X41 7.08108 0.00014 0.00000 -0.01387 -0.01431 7.06677 Y41 3.64307 0.00002 0.00000 -0.00998 -0.00842 3.63466 Z41 -3.86697 -0.00058 0.00000 -0.01358 -0.01396 -3.88094 X42 5.48166 -0.00085 0.00000 -0.02177 -0.02204 5.45962 Y42 4.83761 0.00082 0.00000 -0.00177 -0.00047 4.83714 Z42 -3.37967 0.00026 0.00000 -0.04414 -0.04319 -3.42286 X43 8.21417 0.00060 0.00000 -0.03767 -0.03749 8.17668 Y43 3.33243 -0.00015 0.00000 -0.00098 -0.00050 3.33194 Z43 -2.17151 0.00097 0.00000 0.00836 0.00739 -2.16412 X44 8.22993 0.00003 0.00000 0.00823 0.00729 8.23723 Y44 4.63060 -0.00001 0.00000 -0.02163 -0.01922 4.61138 Z44 -5.26789 -0.00026 0.00000 -0.00426 -0.00445 -5.27235 X45 7.46298 0.00185 0.00000 0.00883 0.00783 7.47081 Y45 0.28972 -0.00171 0.00000 -0.03439 -0.03195 0.25777 Z45 -5.32278 -0.00069 0.00000 0.03109 0.02847 -5.29431 Item Value Threshold Converged? Maximum Force 0.001872 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.043191 0.001800 NO RMS Displacement 0.011089 0.001200 NO Predicted change in Energy=-2.263047D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.904003 1.362220 1.002648 2 6 0 -2.252573 1.767437 0.452007 3 1 0 -2.146835 2.137449 -0.567907 4 1 0 -2.605905 2.599289 1.064316 5 6 0 -3.328241 0.680208 0.465647 6 1 0 -3.286461 0.129896 1.411353 7 6 0 -2.444178 -1.426704 -0.360074 8 1 0 -2.181731 -1.501144 0.699783 9 6 0 -1.140793 -1.342103 -1.103557 10 1 0 -1.051163 -0.594832 -1.879041 11 6 0 -0.004745 -2.197144 -0.841254 12 6 0 1.401293 -1.716211 -1.068512 13 1 0 1.477680 -1.187090 -2.022255 14 6 0 1.863515 -0.738525 0.012353 15 1 0 2.908286 -0.505274 -0.166499 16 6 0 1.084478 0.564395 0.001166 17 1 0 1.223231 0.964691 -1.008804 18 6 0 1.452934 1.625484 1.024493 19 1 0 2.321543 2.209990 0.736591 20 1 0 1.639070 1.172939 1.998885 21 6 0 0.174009 2.441511 1.107256 22 1 0 0.080672 3.023138 2.016820 23 8 0 -0.308502 0.330513 0.204846 24 1 0 -0.114599 -2.849781 0.017716 25 1 0 -1.033802 0.962332 2.014418 26 8 0 -3.165440 -0.250197 -0.610437 27 6 0 -3.281401 -2.639716 -0.744202 28 1 0 -2.751340 -3.569543 -0.549080 29 1 0 -4.187723 -2.619394 -0.142973 30 1 0 -3.548873 -2.597856 -1.798340 31 6 0 -4.710126 1.283584 0.303462 32 1 0 -5.464920 0.499127 0.288050 33 1 0 -4.926691 1.961014 1.128532 34 1 0 -4.771478 1.845772 -0.629377 35 8 0 -0.698278 -2.838313 -1.960805 36 17 0 0.113912 3.641606 -0.244757 37 1 0 2.069613 -2.574373 -1.104974 38 35 0 1.842104 -1.604888 1.777942 39 1 0 -0.294351 -2.589954 -2.803284 40 8 0 3.221341 0.706275 -2.564637 41 6 0 3.739572 1.923377 -2.053703 42 1 0 2.889106 2.559707 -1.811299 43 1 0 4.326912 1.763185 -1.145201 44 1 0 4.358952 2.440239 -2.790007 45 1 0 3.953383 0.136407 -2.801630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511968 0.000000 3 H 2.147616 1.090098 0.000000 4 H 2.104902 1.091670 1.757326 0.000000 5 C 2.574963 1.529482 2.141846 2.136129 0.000000 6 H 2.713258 2.161206 3.040804 2.584859 1.094965 7 C 3.465147 3.301322 3.582567 4.273601 2.429498 8 H 3.150106 3.278725 3.853260 4.138401 2.475399 9 C 3.435918 3.650353 3.661464 4.730835 3.367057 10 H 3.486522 3.529516 3.222565 4.613348 3.508329 11 C 4.108249 4.737421 4.842722 5.779533 4.586150 12 C 4.368161 5.272430 5.262178 6.263396 5.519507 13 H 4.617514 5.363394 5.128820 6.367044 5.724800 14 C 3.612889 4.838938 4.968987 5.676561 5.401167 15 H 4.403179 5.672939 5.718335 6.446667 6.379596 16 C 2.365068 3.575819 3.638643 4.346263 4.438608 17 H 2.954504 3.854813 3.595427 4.651023 4.792790 18 C 2.371695 3.752156 3.969406 4.174213 4.905659 19 H 3.345691 4.604278 4.655467 4.953655 5.859497 20 H 2.737798 4.229793 4.674589 4.574681 5.221856 21 C 1.529027 2.602312 2.878357 2.784718 3.972355 22 H 2.181004 3.077248 3.525201 2.881771 4.417708 23 O 1.433711 2.430072 2.691027 3.341271 3.051086 24 H 4.397067 5.106686 5.417139 6.082297 4.794680 25 H 1.095644 2.138861 3.047646 2.460453 2.782577 26 O 3.211857 2.456209 2.596193 3.352231 1.431822 27 C 4.971820 4.681069 4.913209 5.583387 3.533812 28 H 5.490246 5.452917 5.738949 6.377985 4.407139 29 H 5.286635 4.831469 5.193587 5.585190 3.463597 30 H 5.524769 5.079394 5.089478 6.007854 3.989990 31 C 3.870609 2.509132 2.838808 2.595713 1.516566 32 H 4.696546 3.457552 3.798217 3.631424 2.151681 33 H 4.068957 2.765151 3.261385 2.407814 2.152887 34 H 4.225481 2.742336 2.641516 2.850631 2.154194 35 O 5.144788 5.426825 5.366254 6.508295 5.018402 36 Cl 2.790658 3.098102 2.734573 3.193352 4.595973 37 H 5.364814 6.321139 6.345718 7.302949 6.495843 38 Br 4.116542 5.467821 5.951447 6.161911 5.803124 39 H 5.520550 5.780866 5.547698 6.872399 5.530313 40 O 5.493109 6.339554 5.903601 7.121067 7.216670 41 C 5.587394 6.496822 6.074801 7.102392 7.605693 42 H 4.872366 5.673369 5.204328 6.202087 6.882762 43 H 5.668907 6.770577 6.510203 7.324274 7.897407 44 H 6.576097 7.394294 6.881473 7.961804 8.531701 45 H 6.290418 7.194464 6.797525 8.002224 7.999555 6 7 8 9 10 6 H 0.000000 7 C 2.504076 0.000000 8 H 2.094529 1.094402 0.000000 9 C 3.618763 1.502909 2.088272 0.000000 10 H 4.043326 2.222558 2.958026 1.080658 0.000000 11 C 4.610750 2.603064 2.756534 1.445857 2.177015 12 C 5.615414 3.920886 4.001397 2.569706 2.815846 13 H 6.018402 4.266290 4.571587 2.779287 2.601216 14 C 5.406811 4.378186 4.173507 3.261200 3.477551 15 H 6.424013 5.434646 5.258372 4.239505 4.314864 16 C 4.613298 4.067724 3.927166 3.131610 3.072450 17 H 5.185689 4.426004 4.537993 3.304374 2.891763 18 C 4.984808 5.140074 4.805417 4.479129 4.430668 19 H 6.019286 6.094285 5.835525 5.290679 5.107220 20 H 5.068924 5.384770 4.841168 4.866027 5.039908 21 C 4.172636 4.896023 4.610865 4.575165 4.431523 22 H 4.480516 5.641417 5.227062 5.503095 5.435852 23 O 3.219339 2.822775 2.666255 2.280849 2.397997 24 H 4.569617 2.755868 2.560677 2.140893 3.091866 25 H 2.476108 3.651693 3.019059 3.878612 4.193338 26 O 2.060765 1.402522 2.061365 2.352577 2.489638 27 C 3.509586 1.523120 2.142595 2.528861 3.231621 28 H 4.220841 2.172978 2.482416 2.804068 3.675365 29 H 3.284326 2.123580 2.446370 3.440636 4.117134 30 H 4.220382 2.158833 3.051634 2.803300 3.202683 31 C 2.141318 3.594504 3.782137 4.649094 4.656155 32 H 2.478675 3.640573 3.866515 4.901507 5.037289 33 H 2.474537 4.455945 4.439050 5.497801 5.531506 34 H 3.051899 4.024667 4.435685 4.854818 4.621574 35 O 5.184631 2.757380 3.326767 1.780263 2.272536 36 Cl 5.161138 5.678458 5.710517 5.210487 4.687823 37 H 6.506343 4.716601 4.741612 3.438779 3.775845 38 Br 5.426421 4.793232 4.167066 4.155691 4.771240 39 H 5.840674 3.456036 4.125432 2.272151 2.325404 40 O 7.648019 6.442655 6.687475 5.035755 4.518541 41 C 8.036686 7.233960 7.373660 5.948454 5.415074 42 H 7.377473 6.814796 6.964871 5.653769 5.047913 43 H 8.195551 7.525920 7.511474 6.288112 5.917977 44 H 9.024492 8.193924 8.396050 6.884578 6.269837 45 H 8.376432 7.023767 7.251282 5.569567 5.141144 11 12 13 14 15 11 C 0.000000 12 C 1.503291 0.000000 13 H 2.147687 1.093358 0.000000 14 C 2.519248 1.528983 2.118893 0.000000 15 H 3.435617 2.133313 2.440356 1.085330 0.000000 16 C 3.085802 2.538848 2.704910 1.518099 2.120985 17 H 3.396056 2.687473 2.392068 2.086545 2.389495 18 C 4.496479 3.943383 4.146548 2.604140 2.841944 19 H 5.227241 4.418180 4.456847 3.070514 2.921045 20 H 4.703826 4.220504 4.665335 2.765932 3.019304 21 C 5.034458 4.850449 4.965898 3.763758 4.216903 22 H 5.952077 5.807301 5.999315 4.620230 5.021153 23 O 2.752389 2.955321 3.233194 2.428488 3.344273 24 H 1.084358 2.182384 3.075936 2.893158 3.829945 25 H 4.381336 4.754864 5.217498 3.910962 4.738177 26 O 3.719390 4.818099 4.942627 5.090846 6.095267 27 C 3.307833 4.783896 5.137353 5.536882 6.572808 28 H 3.084255 4.577009 5.072568 5.443046 6.447284 29 H 4.261830 5.736677 6.138403 6.338713 7.404283 30 H 3.692889 5.080757 5.225576 6.002472 6.981168 31 C 5.963761 6.944820 7.057063 6.883780 7.839712 32 H 6.193441 7.341176 7.508697 7.437322 8.445473 33 H 6.737646 7.641489 7.800896 7.391905 8.315440 34 H 6.253943 7.140284 7.084514 7.149373 8.044902 35 O 1.464745 2.542341 2.732235 3.855547 4.655095 36 Cl 5.870339 5.571546 5.323125 4.723639 5.001126 37 H 2.124808 1.088312 1.765318 2.158989 2.421833 38 Br 3.259112 2.882535 3.840424 1.966811 2.475226 39 H 2.021815 2.578385 2.391261 4.001498 4.642780 40 O 4.669853 3.379261 2.630468 3.251464 2.704981 41 C 5.698126 4.436751 3.846056 3.856670 3.186051 42 H 5.651813 4.587897 4.009377 3.905877 3.478483 43 H 5.877061 4.546573 4.194218 3.696865 2.848906 44 H 6.659190 5.383992 4.695602 4.917821 4.202770 45 H 4.995529 3.598480 2.913447 3.612694 2.906527 16 17 18 19 20 16 C 0.000000 17 H 1.095231 0.000000 18 C 1.519496 2.150281 0.000000 19 H 2.186130 2.409038 1.085825 0.000000 20 H 2.160736 3.043433 1.090359 1.770489 0.000000 21 C 2.361346 2.785602 1.519342 2.191552 2.133233 22 H 3.334052 3.833672 2.195735 2.705864 2.419125 23 O 1.427088 2.054589 2.334830 3.276023 2.778722 24 H 3.618653 4.170579 4.847552 5.661524 4.814837 25 H 2.949346 3.772807 2.757458 3.801030 2.681201 26 O 4.370288 4.571114 5.246003 6.162303 5.649530 27 C 5.466516 5.775247 6.613180 7.556810 6.802345 28 H 5.666190 6.047135 6.865884 7.796801 6.946867 29 H 6.160632 6.547806 7.155347 8.152738 7.274673 30 H 5.891180 6.007336 7.129030 8.000191 7.453360 31 C 5.846884 6.085102 6.214506 7.105645 6.572594 32 H 6.556003 6.828612 7.047534 7.984814 7.338096 33 H 6.273408 6.586532 6.389289 7.263091 6.669917 34 H 6.027581 6.070980 6.444154 7.232528 6.961005 35 O 4.313464 4.365930 5.784912 6.471524 6.101842 36 Cl 3.236001 2.996703 2.732896 2.808238 3.668018 37 H 3.470720 3.640136 4.749076 5.132735 4.884839 38 Br 2.904602 3.840793 3.339827 3.983412 2.793986 39 H 4.440274 4.261305 5.956073 6.512533 6.399868 40 O 3.342104 2.545553 4.105370 3.737499 4.852534 41 C 3.621995 2.888402 3.846134 3.143039 4.625877 42 H 3.243915 2.441969 3.313168 2.633662 4.243020 43 H 3.642065 3.207652 3.603649 2.786087 4.178297 44 H 4.693785 3.896494 4.864070 4.079331 5.651309 45 H 4.033542 3.369572 4.807163 4.413804 5.429125 21 22 23 24 25 21 C 0.000000 22 H 1.083655 0.000000 23 O 2.345948 3.268782 0.000000 24 H 5.410006 6.206909 3.191690 0.000000 25 H 2.114171 2.342857 2.049342 4.400449 0.000000 26 O 4.620355 5.306076 3.027210 4.057097 3.592209 27 C 6.417681 7.141057 4.308257 3.263936 5.063243 28 H 6.887227 7.620208 4.663293 2.791365 5.482641 29 H 6.797098 7.397437 4.885825 4.082798 5.237396 30 H 6.906342 7.702247 4.805008 3.893041 5.791169 31 C 5.083468 5.377117 4.504704 6.187505 4.067669 32 H 6.020089 6.333472 5.159845 6.317769 4.778045 33 H 5.123325 5.195271 4.983913 6.894482 4.115427 34 H 5.275286 5.650832 4.786448 6.644807 4.662654 35 O 6.168503 7.126350 3.857904 2.062852 5.509979 36 Cl 1.808806 2.344853 3.368072 6.500708 3.687767 37 H 5.800549 6.710709 3.976107 2.471247 5.645358 38 Br 4.427833 4.957654 3.293254 2.911501 3.862302 39 H 6.389627 7.408161 4.192634 2.838638 6.031233 40 O 5.077409 6.018422 4.502336 5.517479 6.256161 41 C 4.793054 5.582668 4.901547 6.475218 6.344944 42 H 3.987943 4.770385 4.388490 6.452139 5.707620 43 H 4.772871 5.442096 5.036094 6.508368 6.273899 44 H 5.718602 6.461349 5.933398 7.475311 7.372143 45 H 5.905639 6.822651 5.219219 5.780529 6.982012 26 27 28 29 30 26 O 0.000000 27 C 2.396068 0.000000 28 H 3.345639 1.087941 0.000000 29 H 2.622342 1.087801 1.769436 0.000000 30 H 2.658879 1.088347 1.772255 1.774495 0.000000 31 C 2.360880 4.304781 5.302501 3.963010 4.564171 32 H 2.579996 3.960510 4.961692 3.397379 4.197090 33 H 3.318956 5.232669 6.175240 4.810710 5.590014 34 H 2.640607 4.727908 5.780401 4.529356 4.754688 35 O 3.822135 2.862181 2.596676 3.940642 2.865328 36 Cl 5.102352 7.157695 7.765497 7.597009 7.400034 37 H 5.749098 5.363560 4.953884 6.331013 5.661157 38 Br 5.710957 5.803653 5.511318 6.409209 6.545106 39 H 4.304207 3.628328 3.475317 4.715556 3.406155 40 O 6.747200 7.536265 7.616956 8.474595 7.572338 41 C 7.381506 8.475298 8.635277 9.334327 8.580687 42 H 6.781973 8.139278 8.424698 8.926809 8.249134 43 H 7.776568 8.799589 8.882286 9.628628 9.026254 44 H 8.282840 9.400332 9.575776 10.278732 9.428653 45 H 7.458447 8.017604 7.985071 8.996695 8.047772 31 32 33 34 35 31 C 0.000000 32 H 1.088726 0.000000 33 H 1.089289 1.770088 0.000000 34 H 1.090875 1.770872 1.768507 0.000000 35 O 6.181574 6.238327 7.103309 6.348567 0.000000 36 Cl 5.397421 6.425140 5.487986 5.219194 6.752319 37 H 7.926688 8.255671 8.631717 8.158700 2.909181 38 Br 7.310888 7.748501 7.678149 7.838476 4.685414 39 H 6.644941 6.770049 7.591381 6.666799 0.966753 40 O 8.453842 9.145046 9.033509 8.302340 5.319035 41 C 8.795621 9.603904 9.232125 8.629756 6.509749 42 H 7.990559 8.856806 8.371841 7.784035 6.483078 43 H 9.164971 9.976574 9.530906 9.113375 6.862327 44 H 9.651714 10.476202 10.089983 9.401407 7.357055 45 H 9.274374 9.918777 9.880844 9.152257 5.585150 36 37 38 39 40 36 Cl 0.000000 37 H 6.572909 0.000000 38 Br 5.882487 3.050059 0.000000 39 H 6.748710 2.910812 5.149993 0.000000 40 O 4.863551 3.770908 5.108988 4.825160 0.000000 41 C 4.401137 4.890666 5.543513 6.099555 1.418081 42 H 3.365452 5.246832 5.596670 6.134936 2.028079 43 H 4.699855 4.889932 5.105189 6.561641 2.086659 44 H 5.093323 5.764265 6.600282 6.852463 2.086044 45 H 5.793579 3.711545 5.334987 5.047405 0.957497 41 42 43 44 45 41 C 0.000000 42 H 1.089480 0.000000 43 H 1.093620 1.773533 0.000000 44 H 1.092209 1.769911 1.778992 0.000000 45 H 1.948942 2.825920 2.351529 2.339287 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 0.846968 1.392950 -0.990905 2 6 0 2.167394 1.853692 -0.416243 3 1 0 2.029227 2.212074 0.603946 4 1 0 2.493276 2.704265 -1.017967 5 6 0 3.290159 0.815084 -0.418783 6 1 0 3.287764 0.269593 -1.368195 7 6 0 2.487116 -1.334073 0.380409 8 1 0 2.245071 -1.413161 -0.683958 9 6 0 1.169630 -1.311862 1.103232 10 1 0 1.034753 -0.574305 1.881460 11 6 0 0.076802 -2.214471 0.817704 12 6 0 -1.352554 -1.797512 1.025003 13 1 0 -1.467387 -1.278456 1.980422 14 6 0 -1.840336 -0.834196 -0.057530 15 1 0 -2.897105 -0.648423 0.105775 16 6 0 -1.119940 0.501721 -0.026264 17 1 0 -1.292267 0.888966 0.983625 18 6 0 -1.518661 1.552122 -1.049275 19 1 0 -2.416722 2.095867 -0.772067 20 1 0 -1.669119 1.098118 -2.029135 21 6 0 -0.275911 2.424290 -1.106680 22 1 0 -0.193956 3.015340 -2.011253 23 8 0 0.285075 0.330839 -0.208776 24 1 0 0.229021 -2.856057 -0.043128 25 1 0 1.010360 1.005730 -2.002735 26 8 0 3.151593 -0.128539 0.649155 27 6 0 3.370947 -2.511431 0.771006 28 1 0 2.885677 -3.462454 0.561999 29 1 0 4.284913 -2.447259 0.184611 30 1 0 3.619543 -2.464633 1.829547 31 6 0 4.641269 1.477770 -0.230840 32 1 0 5.429667 0.727290 -0.207766 33 1 0 4.840739 2.169417 -1.048390 34 1 0 4.662893 2.036071 0.706092 35 8 0 0.780148 -2.831651 1.944590 36 17 0 -0.290396 3.617096 0.253019 37 1 0 -1.982774 -2.684538 1.045728 38 35 0 -1.752624 -1.687332 -1.827506 39 1 0 0.352315 -2.606808 2.781857 40 8 0 -3.301440 0.532599 2.505488 41 6 0 -3.864799 1.728935 1.993277 42 1 0 -3.039558 2.403716 1.768302 43 1 0 -4.429989 1.548870 1.074505 44 1 0 -4.518032 2.213197 2.722452 45 1 0 -4.011240 -0.070529 2.727347 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2528914 0.2089550 0.1592105 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 2487.7703885247 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 = 2487.7259717445 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= 1.10D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.65D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000325 -0.000410 0.002637 Ang= -0.31 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 1.67D-14 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 2567 1392. Iteration 1 A^-1*A deviation from unit magnitude is 1.67D-14 for 249. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1916 640. Error on total polarization charges = 0.01632 SCF Done: E(RwB97XD) = -3883.72106587 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 0.000062826 0.000004952 -0.000001020 2 6 -0.000024714 -0.000108542 0.000018706 3 1 0.000005283 0.000081335 -0.000188717 4 1 -0.000084180 0.000135332 0.000128086 5 6 0.000029010 0.000014201 0.000008918 6 1 -0.000001831 -0.000056921 0.000072837 7 6 0.000068080 -0.000000629 0.000044744 8 1 0.000011004 -0.000002586 0.000024864 9 6 -0.000021131 0.000019891 -0.000022188 10 1 -0.000007833 0.000050340 -0.000016556 11 6 0.000048303 -0.000001432 0.000010093 12 6 -0.000001058 0.000003740 -0.000009088 13 1 0.000019405 0.000025555 -0.000034259 14 6 0.000019597 -0.000026075 -0.000000677 15 1 0.000016351 0.000003779 -0.000027582 16 6 0.000015337 0.000033970 0.000043214 17 1 0.000021218 0.000034303 -0.000056888 18 6 -0.000006985 -0.000001160 0.000004974 19 1 0.000004049 -0.000004310 0.000014053 20 1 0.000000334 0.000003233 0.000004812 21 6 0.000010714 -0.000011236 0.000000428 22 1 0.000003480 -0.000000730 0.000015008 23 8 -0.000016960 -0.000067982 -0.000051133 24 1 0.000009402 -0.000035703 0.000035587 25 1 0.000014064 -0.000029270 0.000105894 26 8 -0.000022563 0.000012487 -0.000083910 27 6 -0.000037531 -0.000006066 0.000002998 28 1 0.000039036 -0.000056611 0.000010489 29 1 -0.000005876 -0.000004756 0.000007591 30 1 -0.000011198 -0.000004714 -0.000017445 31 6 -0.000018790 0.000000586 0.000033917 32 1 -0.000011229 -0.000016041 0.000006597 33 1 -0.000020026 0.000033167 0.000029841 34 1 -0.000001564 0.000044292 -0.000060186 35 8 -0.000052481 -0.000047538 0.000074346 36 17 -0.000016728 0.000017163 0.000001657 37 1 0.000008787 -0.000012919 -0.000006011 38 35 0.000015801 -0.000025460 0.000027958 39 1 0.000055304 0.000013460 -0.000106943 40 8 0.000409991 -0.000371360 -0.000111862 41 6 -0.000012102 0.000023286 0.000084068 42 1 0.000128391 -0.000153133 -0.000093265 43 1 -0.000136849 0.000033678 -0.000160732 44 1 -0.000008410 0.000009657 0.000050928 45 1 -0.000495726 0.000446769 0.000185854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495726 RMS 0.000090910 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02926 0.00000 0.00024 0.00028 0.00048 Eigenvalues --- 0.00074 0.00089 0.00116 0.00151 0.00194 Eigenvalues --- 0.00227 0.00265 0.00286 0.00306 0.00458 Eigenvalues --- 0.00519 0.00674 0.00730 0.00781 0.00961 Eigenvalues --- 0.01067 0.01193 0.01513 0.01613 0.01890 Eigenvalues --- 0.02003 0.02049 0.02275 0.02542 0.02625 Eigenvalues --- 0.02819 0.03297 0.03493 0.03630 0.03941 Eigenvalues --- 0.04227 0.04628 0.04941 0.04978 0.05022 Eigenvalues --- 0.05229 0.05288 0.05515 0.05744 0.05921 Eigenvalues --- 0.06052 0.06227 0.06296 0.06458 0.06792 Eigenvalues --- 0.07077 0.07277 0.07665 0.08285 0.08797 Eigenvalues --- 0.09358 0.09436 0.09530 0.09669 0.09778 Eigenvalues --- 0.09994 0.10717 0.11241 0.11421 0.11627 Eigenvalues --- 0.12650 0.13112 0.13161 0.13372 0.13656 Eigenvalues --- 0.13948 0.14827 0.15491 0.16157 0.16822 Eigenvalues --- 0.17683 0.18392 0.18790 0.19051 0.19313 Eigenvalues --- 0.20867 0.21981 0.24355 0.25140 0.25779 Eigenvalues --- 0.28017 0.31270 0.32778 0.34837 0.36106 Eigenvalues --- 0.37257 0.40154 0.43374 0.45854 0.48295 Eigenvalues --- 0.51206 0.52384 0.56118 0.59091 0.60534 Eigenvalues --- 0.63165 0.65618 0.67462 0.69656 0.72569 Eigenvalues --- 0.73165 0.74189 0.74899 0.76779 0.77568 Eigenvalues --- 0.80359 0.81782 0.82474 0.83426 0.84736 Eigenvalues --- 0.85076 0.86433 0.86801 0.87159 0.87784 Eigenvalues --- 0.88739 0.89183 0.89868 0.92572 0.93310 Eigenvalues --- 0.94312 1.07380 1.11116 1.15072 Eigenvectors required to have negative eigenvalues: Y9 Z9 Y35 X35 X39 1 0.43461 0.41555 -0.38617 0.37763 0.18653 Z11 Y7 Z8 Z7 X27 1 -0.17725 0.13693 0.13576 0.11168 0.11122 RFO step: Lambda0=7.185113997D-10 Lambda=-3.99247218D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.346 TrRot= 0.002270 -0.003115 0.002371 -1.302346 0.000971 1.302045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.70832 0.00006 0.00000 0.00151 0.00504 -1.70328 Y1 2.57422 0.00000 0.00000 -0.00516 -0.00954 2.56468 Z1 1.89473 0.00000 0.00000 0.01156 0.01677 1.91150 X2 -4.25675 -0.00002 0.00000 0.01381 0.01730 -4.23944 Y2 3.33997 -0.00011 0.00000 0.00128 -0.00135 3.33863 Z2 0.85417 0.00002 0.00000 -0.01562 -0.00903 0.84514 X3 -4.05693 0.00001 0.00000 0.03513 0.03834 -4.01860 Y3 4.03919 0.00008 0.00000 -0.00784 -0.00872 4.03047 Z3 -1.07319 -0.00019 0.00000 -0.01752 -0.01034 -1.08353 X4 -4.92445 -0.00008 0.00000 0.00996 0.01422 -4.91023 Y4 4.91194 0.00014 0.00000 0.01020 0.00671 4.91865 Z4 2.01127 0.00013 0.00000 -0.02849 -0.02025 1.99102 X5 -6.28946 0.00003 0.00000 0.00210 0.00498 -6.28448 Y5 1.28541 0.00001 0.00000 0.01209 0.01006 1.29547 Z5 0.87995 0.00001 0.00000 -0.02542 -0.02021 0.85974 X6 -6.21051 0.00000 0.00000 -0.02079 -0.01776 -6.22827 Y6 0.24547 -0.00006 0.00000 0.01938 0.01566 0.26113 Z6 2.66707 0.00007 0.00000 -0.02019 -0.01597 2.65110 X7 -4.61883 0.00007 0.00000 0.01032 0.01160 -4.60722 Y7 -2.69608 0.00000 0.00000 0.00544 0.00435 -2.69173 Z7 -0.68044 0.00004 0.00000 -0.00034 0.00070 -0.67974 X8 -4.12287 0.00001 0.00000 0.00877 0.01053 -4.11234 Y8 -2.83675 0.00000 0.00000 0.01833 0.01521 -2.82154 Z8 1.32240 0.00002 0.00000 0.00090 0.00170 1.32409 X9 -2.15579 -0.00002 0.00000 0.01264 0.01361 -2.14218 Y9 -2.53621 0.00002 0.00000 0.00275 0.00223 -2.53398 Z9 -2.08542 -0.00002 0.00000 0.00312 0.00367 -2.08175 X10 -1.98641 -0.00001 0.00000 0.01854 0.01956 -1.96685 Y10 -1.12407 0.00005 0.00000 0.00949 0.01028 -1.11379 Z10 -3.55087 -0.00002 0.00000 0.01000 0.01183 -3.53904 X11 -0.00897 0.00005 0.00000 0.00995 0.01056 0.00159 Y11 -4.15200 0.00000 0.00000 -0.00054 -0.00217 -4.15417 Z11 -1.58974 0.00001 0.00000 0.00476 0.00324 -1.58650 X12 2.64806 0.00000 0.00000 0.01138 0.01215 2.66021 Y12 -3.24317 0.00000 0.00000 -0.00217 -0.00420 -3.24737 Z12 -2.01919 -0.00001 0.00000 0.01050 0.00915 -2.01004 X13 2.79241 0.00002 0.00000 0.01521 0.01583 2.80824 Y13 -2.24327 0.00003 0.00000 0.00391 0.00351 -2.23976 Z13 -3.82151 -0.00003 0.00000 0.01393 0.01349 -3.80802 X14 3.52153 0.00002 0.00000 0.00999 0.01184 3.53338 Y14 -1.39561 -0.00003 0.00000 -0.00882 -0.01304 -1.40865 Z14 0.02334 0.00000 0.00000 0.01766 0.01781 0.04115 X15 5.49586 0.00002 0.00000 0.00988 0.01179 5.50765 Y15 -0.95483 0.00000 0.00000 -0.00644 -0.01093 -0.96576 Z15 -0.31464 -0.00003 0.00000 0.01927 0.01932 -0.29531 X16 2.04937 0.00002 0.00000 0.00755 0.01015 2.05952 Y16 1.06655 0.00003 0.00000 -0.00987 -0.01363 1.05292 Z16 0.00220 0.00004 0.00000 0.02744 0.03027 0.03248 X17 2.31157 0.00002 0.00000 0.00543 0.00776 2.31933 Y17 1.82300 0.00003 0.00000 -0.00323 -0.00528 1.81772 Z17 -1.90636 -0.00006 0.00000 0.02947 0.03295 -1.87341 X18 2.74565 -0.00001 0.00000 0.00434 0.00804 2.75369 Y18 3.07172 0.00000 0.00000 -0.01492 -0.02071 3.05101 Z18 1.93601 0.00000 0.00000 0.03307 0.03759 1.97360 X19 4.38708 0.00000 0.00000 0.00879 0.01268 4.39976 Y19 4.17628 0.00000 0.00000 -0.01714 -0.02292 4.15336 Z19 1.39195 0.00001 0.00000 0.04198 0.04711 1.43906 X20 3.09739 0.00000 0.00000 -0.00587 -0.00196 3.09544 Y20 2.21653 0.00000 0.00000 -0.01892 -0.02654 2.19000 Z20 3.77735 0.00000 0.00000 0.03316 0.03679 3.81414 X21 0.32883 0.00001 0.00000 0.00648 0.01068 0.33951 Y21 4.61379 -0.00001 0.00000 -0.01035 -0.01555 4.59824 Z21 2.09241 0.00000 0.00000 0.02412 0.03072 2.12313 X22 0.15245 0.00000 0.00000 0.00074 0.00571 0.15816 Y22 5.71290 0.00000 0.00000 -0.01283 -0.01958 5.69332 Z22 3.81124 0.00002 0.00000 0.02509 0.03276 3.84400 X23 -0.58299 -0.00002 0.00000 0.00886 0.01142 -0.57156 Y23 0.62458 -0.00007 0.00000 -0.01518 -0.01851 0.60607 Z23 0.38710 -0.00005 0.00000 0.02934 0.03243 0.41953 X24 -0.21656 0.00001 0.00000 0.00592 0.00657 -0.20999 Y24 -5.38531 -0.00004 0.00000 -0.00627 -0.00935 -5.39465 Z24 0.03348 0.00004 0.00000 0.00012 -0.00251 0.03097 X25 -1.95360 0.00001 0.00000 -0.01920 -0.01539 -1.96900 Y25 1.81854 -0.00003 0.00000 0.00147 -0.00463 1.81392 Z25 3.80670 0.00011 0.00000 0.01168 0.01626 3.82296 X26 -5.98181 -0.00002 0.00000 0.00682 0.00865 -5.97317 Y26 -0.47280 0.00001 0.00000 0.00063 0.00041 -0.47240 Z26 -1.15356 -0.00008 0.00000 -0.01491 -0.01144 -1.16500 X27 -6.20095 -0.00004 0.00000 0.01576 0.01617 -6.18478 Y27 -4.98834 -0.00001 0.00000 -0.00248 -0.00243 -4.99077 Z27 -1.40634 0.00000 0.00000 0.01300 0.01229 -1.39405 X28 -5.19928 0.00004 0.00000 0.02159 0.02157 -5.17771 Y28 -6.74546 -0.00006 0.00000 0.00228 0.00168 -6.74378 Z28 -1.03761 0.00001 0.00000 0.02130 0.01870 -1.01891 X29 -7.91365 -0.00001 0.00000 0.01673 0.01744 -7.89621 Y29 -4.94994 0.00000 0.00000 -0.00223 -0.00273 -4.95267 Z29 -0.27018 0.00001 0.00000 0.01456 0.01433 -0.25585 X30 -6.70640 -0.00001 0.00000 0.01358 0.01349 -6.69291 Y30 -4.90924 0.00000 0.00000 -0.01463 -0.01256 -4.92180 Z30 -3.39837 -0.00002 0.00000 0.01313 0.01262 -3.38575 X31 -8.90085 -0.00002 0.00000 0.01248 0.01562 -8.88522 Y31 2.42562 0.00000 0.00000 0.02747 0.02655 2.45217 Z31 0.57346 0.00003 0.00000 -0.05498 -0.04802 0.52544 X32 -10.32720 -0.00001 0.00000 0.00308 0.00577 -10.32144 Y32 0.94321 -0.00002 0.00000 0.03671 0.03625 0.97946 Z32 0.54434 0.00001 0.00000 -0.06223 -0.05628 0.48806 X33 -9.31010 -0.00002 0.00000 0.00605 0.00998 -9.30012 Y33 3.70578 0.00003 0.00000 0.03732 0.03507 3.74085 Z33 2.13262 0.00003 0.00000 -0.06483 -0.05656 2.07606 X34 -9.01679 0.00000 0.00000 0.03651 0.03951 -8.97727 Y34 3.48800 0.00004 0.00000 0.02028 0.02104 3.50904 Z34 -1.18935 -0.00006 0.00000 -0.06074 -0.05276 -1.24212 X35 -1.31955 -0.00005 0.00000 0.00869 0.00839 -1.31117 Y35 -5.36363 -0.00005 0.00000 0.00980 0.01055 -5.35309 Z35 -3.70538 0.00007 0.00000 -0.00176 -0.00406 -3.70944 X36 0.21526 -0.00002 0.00000 0.02447 0.02870 0.24396 Y36 6.88164 0.00002 0.00000 -0.00440 -0.00719 6.87445 Z36 -0.46252 0.00000 0.00000 0.02837 0.03711 -0.42541 X37 3.91100 0.00001 0.00000 0.01025 0.01052 3.92152 Y37 -4.86486 -0.00001 0.00000 -0.00307 -0.00542 -4.87028 Z37 -2.08810 -0.00001 0.00000 0.00759 0.00439 -2.08370 X38 3.48107 0.00002 0.00000 0.01244 0.01466 3.49573 Y38 -3.03280 -0.00003 0.00000 -0.02112 -0.02845 -3.06124 Z38 3.35982 0.00003 0.00000 0.01197 0.01058 3.37041 X39 -0.55624 0.00006 0.00000 0.01394 0.01337 -0.54287 Y39 -4.89430 0.00001 0.00000 0.01037 0.01238 -4.88192 Z39 -5.29744 -0.00011 0.00000 0.00032 -0.00174 -5.29918 X40 6.08745 0.00041 0.00000 -0.07754 -0.07612 6.01133 Y40 1.33467 -0.00037 0.00000 0.01007 0.00972 1.34439 Z40 -4.84646 -0.00011 0.00000 -0.03740 -0.03532 -4.88178 X41 7.06677 -0.00001 0.00000 -0.07862 -0.07626 6.99050 Y41 3.63466 0.00002 0.00000 0.00869 0.00714 3.64179 Z41 -3.88094 0.00008 0.00000 -0.03291 -0.02893 -3.90987 X42 5.45962 0.00013 0.00000 -0.07848 -0.07564 5.38398 Y42 4.83714 -0.00015 0.00000 0.00531 0.00381 4.84095 Z42 -3.42286 -0.00009 0.00000 -0.02908 -0.02356 -3.44642 X43 8.17668 -0.00014 0.00000 -0.07785 -0.07515 8.10153 Y43 3.33194 0.00003 0.00000 0.00506 0.00156 3.33350 Z43 -2.16412 -0.00016 0.00000 -0.03527 -0.03187 -2.19598 X44 8.23723 -0.00001 0.00000 -0.08022 -0.07792 8.15930 Y44 4.61138 0.00001 0.00000 0.01378 0.01317 4.62456 Z44 -5.27235 0.00005 0.00000 -0.03021 -0.02561 -5.29796 X45 7.47081 -0.00050 0.00000 -0.07900 -0.07802 7.39279 Y45 0.25777 0.00045 0.00000 0.01842 0.01808 0.27585 Z45 -5.29431 0.00019 0.00000 -0.05086 -0.05013 -5.34445 Item Value Threshold Converged? Maximum Force 0.000496 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.078020 0.001800 NO RMS Displacement 0.025579 0.001200 NO Predicted change in Energy=-1.432750D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901335 1.357170 1.011524 2 6 0 -2.243418 1.766724 0.447229 3 1 0 -2.126549 2.132834 -0.573381 4 1 0 -2.598381 2.602838 1.053601 5 6 0 -3.325606 0.685533 0.454952 6 1 0 -3.295860 0.138182 1.402903 7 6 0 -2.438038 -1.424401 -0.359705 8 1 0 -2.176158 -1.493094 0.700680 9 6 0 -1.133591 -1.340924 -1.101615 10 1 0 -1.040810 -0.589393 -1.872779 11 6 0 0.000841 -2.198291 -0.839539 12 6 0 1.407725 -1.718435 -1.063669 13 1 0 1.486056 -1.185230 -2.015118 14 6 0 1.869783 -0.745426 0.021776 15 1 0 2.914523 -0.511060 -0.156274 16 6 0 1.089849 0.557179 0.017187 17 1 0 1.227339 0.961896 -0.991368 18 6 0 1.457188 1.614525 1.044386 19 1 0 2.328255 2.197861 0.761520 20 1 0 1.638034 1.158896 2.018354 21 6 0 0.179661 2.433284 1.123510 22 1 0 0.083694 3.012776 2.034155 23 8 0 -0.302457 0.320718 0.222004 24 1 0 -0.111121 -2.854727 0.016391 25 1 0 -1.041948 0.959884 2.023022 26 8 0 -3.160864 -0.249983 -0.616491 27 6 0 -3.272845 -2.641000 -0.737697 28 1 0 -2.739926 -3.568655 -0.539186 29 1 0 -4.178494 -2.620839 -0.135389 30 1 0 -3.541734 -2.604503 -1.791662 31 6 0 -4.701858 1.297633 0.278049 32 1 0 -5.461869 0.518310 0.258269 33 1 0 -4.921410 1.979573 1.098601 34 1 0 -4.750569 1.856905 -0.657299 35 8 0 -0.693840 -2.832731 -1.962951 36 17 0 0.129099 3.637804 -0.225118 37 1 0 2.075180 -2.577239 -1.102649 38 35 0 1.849860 -1.619940 1.783543 39 1 0 -0.287274 -2.583402 -2.804205 40 8 0 3.181059 0.711418 -2.583329 41 6 0 3.699215 1.927154 -2.069012 42 1 0 2.849081 2.561720 -1.823769 43 1 0 4.287147 1.764012 -1.162064 44 1 0 4.317717 2.447209 -2.803557 45 1 0 3.912097 0.145976 -2.828159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512398 0.000000 3 H 2.148191 1.090568 0.000000 4 H 2.105569 1.092141 1.758010 0.000000 5 C 2.576423 1.529760 2.142402 2.136187 0.000000 6 H 2.715301 2.161735 3.041648 2.585154 1.095030 7 C 3.461049 3.297317 3.577234 4.271042 2.429664 8 H 3.137802 3.270348 3.843572 4.132733 2.475486 9 C 3.434968 3.645286 3.651300 4.726926 3.366654 10 H 3.482494 3.518521 3.205898 4.602181 3.502008 11 C 4.108730 4.734323 4.832729 5.778475 4.588834 12 C 4.370072 5.268775 5.250118 6.261399 5.521747 13 H 4.617791 5.355946 5.112638 6.359962 5.723032 14 C 3.616573 4.838422 4.960772 5.678029 5.406232 15 H 4.406224 5.670703 5.707588 6.446105 6.383153 16 C 2.365059 3.571918 3.629969 4.343030 4.438959 17 H 2.949419 3.842325 3.576922 4.637965 4.785136 18 C 2.372750 3.751565 3.965978 4.174265 4.907706 19 H 3.346568 4.602700 4.650964 4.951874 5.860654 20 H 2.738871 4.231259 4.673085 4.578528 5.225516 21 C 1.529417 2.602492 2.878943 2.784089 3.973474 22 H 2.181076 3.080005 3.529691 2.884972 4.419646 23 O 1.433956 2.430841 2.691415 3.342288 3.053979 24 H 4.399409 5.107849 5.411611 6.086647 4.801946 25 H 1.095781 2.139543 3.048520 2.462023 2.783739 26 O 3.215407 2.457705 2.597976 3.353235 1.431894 27 C 4.966809 4.678868 4.912279 5.582248 3.534264 28 H 5.481685 5.448468 5.734490 6.375291 4.407885 29 H 5.280126 4.830598 5.196126 5.585451 3.465259 30 H 5.524890 5.079950 5.092084 6.008481 3.989778 31 C 3.871111 2.508505 2.838082 2.594159 1.516585 32 H 4.697823 3.457264 3.797721 3.630065 2.151806 33 H 4.068902 2.764278 3.260408 2.405608 2.153001 34 H 4.225080 2.741153 2.639822 2.848774 2.154004 35 O 5.142550 5.418962 5.351672 6.501713 5.015040 36 Cl 2.791482 3.095452 2.733893 3.185188 4.594930 37 H 5.367397 6.318420 6.333991 7.302382 6.499253 38 Br 4.126533 5.478152 5.954009 6.176691 5.819433 39 H 5.519508 5.772514 5.531943 6.864472 5.526256 40 O 5.477764 6.302610 5.850728 7.085665 7.181122 41 C 5.565936 6.455392 6.018201 7.061655 7.567042 42 H 4.853396 5.632317 5.148234 6.160827 6.843932 43 H 5.640067 6.725928 6.451207 7.281709 7.856963 44 H 6.556031 7.353854 6.826499 7.920499 8.493631 45 H 6.275292 7.158586 6.745137 7.968096 7.965819 6 7 8 9 10 6 H 0.000000 7 C 2.506853 0.000000 8 H 2.099503 1.094403 0.000000 9 C 3.624331 1.502991 2.087671 0.000000 10 H 4.042859 2.222359 2.954384 1.080788 0.000000 11 C 4.621243 2.603321 2.758424 1.445925 2.177425 12 C 5.626252 3.920703 4.000990 2.569482 2.815088 13 H 6.025032 4.265690 4.569699 2.778719 2.600064 14 C 5.419607 4.377654 4.170078 3.261423 3.476383 15 H 6.435946 5.433736 5.254883 4.239053 4.312446 16 C 4.618464 4.063828 3.916323 3.130207 3.070229 17 H 5.183663 4.419095 4.524798 3.299867 2.885807 18 C 4.989949 5.136081 4.793394 4.477961 4.427991 19 H 6.023647 6.090606 5.823795 5.289485 5.104794 20 H 5.075820 5.379866 4.828807 4.864690 5.037225 21 C 4.174302 4.892240 4.598381 4.573889 4.427626 22 H 4.481424 5.637219 5.214207 5.501776 5.431783 23 O 3.223089 2.818605 2.651377 2.281185 2.400330 24 H 4.585028 2.757140 2.566451 2.141723 3.092737 25 H 2.477874 3.648461 3.008674 3.881426 4.192556 26 O 2.060788 1.402738 2.061532 2.352729 2.487587 27 C 3.508069 1.523119 2.142275 2.529632 3.237203 28 H 4.221541 2.172826 2.482550 2.803466 3.679874 29 H 3.279875 2.123904 2.445439 3.441396 4.121936 30 H 4.217585 2.159001 3.051524 2.805700 3.212767 31 C 2.141601 3.597371 3.787603 4.647363 4.646525 32 H 2.479169 3.646858 3.877805 4.903063 5.031315 33 H 2.475022 4.458793 4.444566 5.496747 5.521571 34 H 3.051987 4.025336 4.437814 4.848305 4.606959 35 O 5.189008 2.756088 3.329688 1.777855 2.271803 36 Cl 5.160247 5.677519 5.700651 5.210601 4.685367 37 H 6.519154 4.717006 4.743547 3.438704 3.775451 38 Br 5.451083 4.797689 4.171031 4.159683 4.773541 39 H 5.844516 3.456103 4.128060 2.271303 2.326251 40 O 7.626868 6.409406 6.659156 5.002378 4.474502 41 C 8.011597 7.198648 7.340933 5.913730 5.370228 42 H 7.351548 6.781319 6.933065 5.622617 5.006313 43 H 8.168499 7.485845 7.473477 6.247294 5.867773 44 H 8.999582 8.161006 8.365171 6.852979 6.229054 45 H 8.358025 6.991678 7.225379 5.536316 5.097529 11 12 13 14 15 11 C 0.000000 12 C 1.503269 0.000000 13 H 2.148055 1.093480 0.000000 14 C 2.519052 1.529195 2.118871 0.000000 15 H 3.435570 2.133439 2.439330 1.085408 0.000000 16 C 3.084240 2.539235 2.706148 1.518255 2.121476 17 H 3.393248 2.687367 2.392729 2.086658 2.390308 18 C 4.495296 3.943978 4.147292 2.604867 2.843153 19 H 5.225553 4.417699 4.456942 3.069260 2.919642 20 H 4.703048 4.222670 4.667647 2.768839 3.024431 21 C 5.033590 4.850635 4.965008 3.764907 4.217402 22 H 5.951487 5.808092 5.998874 4.622105 5.022847 23 O 2.750322 2.955642 3.235950 2.428040 3.344235 24 H 1.084462 2.182792 3.076560 2.893641 3.831072 25 H 4.388135 4.764656 5.224834 3.923167 4.750439 26 O 3.720489 4.819577 4.942136 5.095121 6.098384 27 C 3.305054 4.781748 5.137918 5.533229 6.569492 28 H 3.078947 4.571805 5.071293 5.434585 6.439589 29 H 4.259250 5.734272 6.138524 6.334313 7.400168 30 H 3.690716 5.080574 5.229048 6.002436 6.981422 31 C 5.965389 6.944341 7.050780 6.886670 7.840234 32 H 6.198896 7.344513 7.506264 7.443526 8.449579 33 H 6.740882 7.642553 7.795309 7.396314 8.317440 34 H 6.249298 7.132515 7.070626 7.145791 8.038154 35 O 1.465316 2.543017 2.732933 3.855923 4.655590 36 Cl 5.869750 5.570219 5.320441 4.722672 4.997639 37 H 2.125020 1.088376 1.765604 2.159181 2.422647 38 Br 3.260968 2.883019 3.840723 1.966976 2.475078 39 H 2.022680 2.578886 2.392120 4.002152 4.643021 40 O 4.649839 3.370203 2.606372 3.260125 2.730584 41 C 5.675286 4.421760 3.819413 3.854984 3.196747 42 H 5.633728 4.579846 3.991753 3.911813 3.496685 43 H 5.846049 4.519755 4.155941 3.680001 2.841067 44 H 6.638785 5.371020 4.672747 4.916077 4.210513 45 H 4.974748 3.586270 2.884237 3.617703 2.926742 16 17 18 19 20 16 C 0.000000 17 H 1.095391 0.000000 18 C 1.519228 2.150128 0.000000 19 H 2.186211 2.410859 1.085842 0.000000 20 H 2.160380 3.043995 1.090374 1.770730 0.000000 21 C 2.360543 2.781244 1.519442 2.191556 2.133462 22 H 3.333236 3.829859 2.195731 2.705871 2.419316 23 O 1.427018 2.055154 2.333795 3.276490 2.773972 24 H 3.617103 4.168172 4.846708 5.659896 4.814205 25 H 2.954675 3.773090 2.762601 3.805554 2.687365 26 O 4.372828 4.567878 5.249886 6.166140 5.653032 27 C 5.461804 5.770343 6.607460 7.552122 6.793509 28 H 5.656787 6.039002 6.854839 7.786591 6.932336 29 H 6.154552 6.541538 7.147803 8.146294 7.263402 30 H 5.892345 6.008638 7.129697 8.002388 7.450463 31 C 5.844672 6.072850 6.214623 7.103988 6.575876 32 H 6.556267 6.819374 7.049327 7.984997 7.342811 33 H 6.271196 6.573488 6.389265 7.260779 6.674261 34 H 6.021187 6.053761 6.441329 7.227658 6.961364 35 O 4.312074 4.362808 5.783518 6.470136 6.100943 36 Cl 3.236047 2.992282 2.732969 2.807699 3.668110 37 H 3.471237 3.640975 4.750006 5.132325 4.887787 38 Br 2.904734 3.841034 3.341004 3.981080 2.796773 39 H 4.440717 4.260231 5.956290 6.512746 6.400678 40 O 3.340603 2.532607 4.116752 3.758297 4.874079 41 C 3.610796 2.864125 3.849372 3.156695 4.641686 42 H 3.240710 2.425362 3.325787 2.662212 4.265731 43 H 3.615217 3.167799 3.591578 2.779507 4.183183 44 H 4.684863 3.878224 4.866483 4.090221 5.664917 45 H 4.028668 3.353722 4.814542 4.427706 5.448491 21 22 23 24 25 21 C 0.000000 22 H 1.083649 0.000000 23 O 2.346931 3.268054 0.000000 24 H 5.410483 6.207811 3.187842 0.000000 25 H 2.114795 2.341273 2.049157 4.409565 0.000000 26 O 4.624568 5.310243 3.033029 4.060316 3.594525 27 C 6.413442 7.135454 4.303023 3.257426 5.056168 28 H 6.878359 7.609872 4.652729 2.780103 5.473180 29 H 6.791355 7.389911 4.878950 4.076918 5.226685 30 H 6.908423 7.702885 4.806734 3.885971 5.788402 31 C 5.082689 5.378395 4.506910 6.195597 4.068654 32 H 6.020185 6.334777 5.163322 6.329801 4.779648 33 H 5.121269 5.195560 4.985474 6.905108 4.116375 34 H 5.273581 5.652439 4.787353 6.646639 4.662900 35 O 6.166049 7.123999 3.856352 2.063453 5.512992 36 Cl 1.808928 2.344576 3.374791 6.501460 3.687375 37 H 5.801217 6.712215 3.975678 2.471672 5.656637 38 Br 4.433265 4.964293 3.291963 2.914270 3.882705 39 H 6.388436 7.407061 4.194292 2.839086 6.035439 40 O 5.070884 6.017564 4.489702 5.505850 6.254117 41 C 4.778664 5.575531 4.882906 6.460182 6.337111 42 H 3.978537 4.768060 4.374869 6.441031 5.701210 43 H 4.747970 5.426255 5.006316 6.485851 6.260243 44 H 5.704872 6.453703 5.917939 7.461718 7.364375 45 H 5.897334 6.820360 5.205429 5.769052 6.981329 26 27 28 29 30 26 O 0.000000 27 C 2.396705 0.000000 28 H 3.346155 1.088096 0.000000 29 H 2.624498 1.087833 1.769430 0.000000 30 H 2.658920 1.088335 1.772337 1.774533 0.000000 31 C 2.360080 4.311223 5.310161 3.974829 4.566865 32 H 2.578779 3.970518 4.974756 3.414129 4.200131 33 H 3.318430 5.238268 6.182560 4.820627 5.592037 34 H 2.639659 4.735112 5.787343 4.544211 4.759435 35 O 3.817035 2.861691 2.599069 3.940519 2.862155 36 Cl 5.108024 7.159562 7.762924 7.598290 7.409148 37 H 5.750533 5.360842 4.948297 6.328185 5.659082 38 Br 5.722264 5.800114 5.500790 6.405087 6.543755 39 H 4.299821 3.631447 3.480882 4.718641 3.408402 40 O 6.709153 7.503195 7.586541 8.441526 7.537773 41 C 7.342372 8.440974 8.602722 9.299539 8.546589 42 H 6.744082 8.107147 8.394561 8.893614 8.217872 43 H 7.734772 8.760005 8.843363 9.588955 8.987307 44 H 8.245440 9.368793 9.546116 10.246455 9.397591 45 H 7.421256 7.985027 7.955331 8.964593 8.012431 31 32 33 34 35 31 C 0.000000 32 H 1.088739 0.000000 33 H 1.089289 1.770181 0.000000 34 H 1.090887 1.770889 1.768451 0.000000 35 O 6.176261 6.236778 7.099558 6.336755 0.000000 36 Cl 5.391449 6.420578 5.478102 5.212441 6.750193 37 H 7.927749 8.260850 8.634947 8.151737 2.910819 38 Br 7.328284 7.769167 7.699074 7.849320 4.688014 39 H 6.637113 6.765782 7.584712 6.651807 0.967042 40 O 8.406635 9.100119 8.989707 8.242114 5.287788 41 C 8.745457 9.556492 9.184318 8.567188 6.478170 42 H 7.939284 8.808082 8.322240 7.720887 6.455367 43 H 9.115571 9.930379 9.484440 9.052277 6.825078 44 H 9.600550 10.427643 10.040269 9.337489 7.328035 45 H 9.229033 9.876027 9.839327 9.092947 5.553011 36 37 38 39 40 36 Cl 0.000000 37 H 6.571457 0.000000 38 Br 5.885542 3.049146 0.000000 39 H 6.747477 2.911447 5.151993 0.000000 40 O 4.841420 3.772354 5.126099 4.788941 0.000000 41 C 4.367150 4.884762 5.553752 6.064463 1.418104 42 H 3.333458 5.246698 5.612257 6.104937 2.027500 43 H 4.655999 4.872657 5.105693 6.520886 2.085995 44 H 5.060670 5.759093 6.608594 6.820043 2.086495 45 H 5.768861 3.710465 5.351549 5.008472 0.956077 41 42 43 44 45 41 C 0.000000 42 H 1.088828 0.000000 43 H 1.093084 1.772632 0.000000 44 H 1.092044 1.769177 1.778256 0.000000 45 H 1.947875 2.823937 2.352568 2.336837 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 0.853622 1.382091 -1.004041 2 6 0 2.173417 1.837856 -0.422862 3 1 0 2.031680 2.195544 0.597584 4 1 0 2.504702 2.688625 -1.022207 5 6 0 3.294156 0.796651 -0.421797 6 1 0 3.295134 0.252245 -1.371908 7 6 0 2.474512 -1.347207 0.375274 8 1 0 2.227433 -1.421255 -0.688299 9 6 0 1.159501 -1.313946 1.102337 10 1 0 1.030695 -0.569256 1.874961 11 6 0 0.060008 -2.210863 0.824213 12 6 0 -1.365836 -1.783202 1.033716 13 1 0 -1.474338 -1.256865 1.986027 14 6 0 -1.850475 -0.823402 -0.053641 15 1 0 -2.905001 -0.627759 0.113125 16 6 0 -1.118443 0.506598 -0.035550 17 1 0 -1.282050 0.902166 0.972736 18 6 0 -1.512159 1.553887 -1.063279 19 1 0 -2.407003 2.104161 -0.788495 20 1 0 -1.665205 1.095765 -2.040836 21 6 0 -0.264374 2.418728 -1.124809 22 1 0 -0.179106 3.004830 -2.032283 23 8 0 0.283778 0.321566 -0.225071 24 1 0 0.205499 -2.859498 -0.032620 25 1 0 1.020114 0.994073 -2.015207 26 8 0 3.151249 -0.148352 0.644442 27 6 0 3.348557 -2.534188 0.758700 28 1 0 2.851966 -3.479782 0.550847 29 1 0 4.259701 -2.478878 0.166974 30 1 0 3.603882 -2.492035 1.815821 31 6 0 4.645171 1.457561 -0.226889 32 1 0 5.432695 0.706236 -0.201009 33 1 0 4.849187 2.150176 -1.042495 34 1 0 4.662856 2.014616 0.710880 35 8 0 0.764378 -2.824031 1.953389 36 17 0 -0.272984 3.619073 0.228454 37 1 0 -2.002079 -2.665786 1.062019 38 35 0 -1.778689 -1.689810 -1.818061 39 1 0 0.339442 -2.592857 2.790741 40 8 0 -3.243455 0.574871 2.541133 41 6 0 -3.799490 1.772997 2.025050 42 1 0 -2.970203 2.438912 1.791839 43 1 0 -4.370709 1.592148 1.110810 44 1 0 -4.444816 2.267445 2.754183 45 1 0 -3.956236 -0.017646 2.775547 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2522176 0.2093621 0.1595751 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 2488.1325883745 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 = 2488.0881291601 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= 1.10D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.59D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.002181 -0.002444 0.003632 Ang= 0.56 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= 25230000. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 263. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2431 171. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 263. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1681 73. Error on total polarization charges = 0.01632 SCF Done: E(RwB97XD) = -3883.72108142 A.U. after 10 cycles NFock= 10 Conv=0.81D-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 -0.000011089 -0.000026390 0.000002784 2 6 -0.000000109 0.000055006 -0.000015691 3 1 -0.000013617 -0.000010807 0.000091423 4 1 0.000036569 -0.000087321 -0.000047741 5 6 0.000022119 0.000017720 -0.000030227 6 1 0.000013990 -0.000038427 0.000055152 7 6 0.000004834 0.000004148 -0.000035033 8 1 0.000013579 -0.000002608 0.000011423 9 6 0.000037447 -0.000082843 0.000056308 10 1 0.000016900 -0.000032041 0.000014194 11 6 -0.000058085 0.000043132 -0.000037023 12 6 0.000016157 0.000003326 -0.000002570 13 1 -0.000030231 -0.000032894 0.000046332 14 6 -0.000038296 0.000008643 -0.000012862 15 1 -0.000004565 -0.000004071 0.000008279 16 6 -0.000021056 -0.000034608 -0.000045893 17 1 -0.000016932 -0.000034916 0.000069590 18 6 0.000008331 0.000007471 -0.000010183 19 1 0.000002521 0.000004775 -0.000004616 20 1 0.000002616 -0.000001752 0.000001188 21 6 0.000006752 -0.000010469 0.000005217 22 1 0.000001065 0.000000905 0.000004105 23 8 0.000042178 0.000069328 -0.000021644 24 1 -0.000005312 0.000033115 -0.000029760 25 1 0.000016168 0.000001110 -0.000038595 26 8 0.000026031 -0.000022023 0.000005515 27 6 0.000000643 0.000010518 0.000020085 28 1 -0.000001315 -0.000002224 0.000001299 29 1 0.000016797 0.000000714 -0.000008147 30 1 -0.000007990 0.000000051 -0.000019670 31 6 -0.000038503 -0.000020258 0.000048722 32 1 -0.000003452 -0.000004957 0.000013237 33 1 -0.000019289 0.000012728 0.000030821 34 1 -0.000010899 0.000040837 -0.000056849 35 8 0.000051395 0.000058633 -0.000075969 36 17 -0.000001236 -0.000002759 0.000005258 37 1 -0.000009810 0.000023896 -0.000000011 38 35 0.000021953 0.000009942 -0.000056253 39 1 -0.000055133 -0.000026284 0.000109348 40 8 -0.000550763 0.000584243 0.000127682 41 6 0.000005004 -0.000138650 -0.000107499 42 1 -0.000184891 0.000111110 0.000048452 43 1 0.000081143 0.000002458 0.000118293 44 1 0.000028706 -0.000015377 -0.000079211 45 1 0.000609672 -0.000472129 -0.000159259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609672 RMS 0.000105874 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 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02926 0.00007 0.00024 0.00027 0.00047 Eigenvalues --- 0.00071 0.00090 0.00116 0.00150 0.00193 Eigenvalues --- 0.00227 0.00266 0.00286 0.00306 0.00458 Eigenvalues --- 0.00519 0.00679 0.00734 0.00783 0.00961 Eigenvalues --- 0.01067 0.01193 0.01512 0.01614 0.01890 Eigenvalues --- 0.02002 0.02050 0.02275 0.02542 0.02625 Eigenvalues --- 0.02819 0.03297 0.03493 0.03630 0.03941 Eigenvalues --- 0.04227 0.04628 0.04941 0.04977 0.05022 Eigenvalues --- 0.05229 0.05287 0.05516 0.05744 0.05922 Eigenvalues --- 0.06052 0.06227 0.06296 0.06457 0.06792 Eigenvalues --- 0.07077 0.07276 0.07664 0.08285 0.08798 Eigenvalues --- 0.09359 0.09436 0.09530 0.09669 0.09777 Eigenvalues --- 0.09993 0.10717 0.11239 0.11421 0.11628 Eigenvalues --- 0.12650 0.13111 0.13160 0.13371 0.13660 Eigenvalues --- 0.13948 0.14826 0.15489 0.16156 0.16822 Eigenvalues --- 0.17680 0.18392 0.18788 0.19055 0.19314 Eigenvalues --- 0.20867 0.21980 0.24357 0.25139 0.25779 Eigenvalues --- 0.28019 0.31271 0.32777 0.34836 0.36110 Eigenvalues --- 0.37256 0.40153 0.43374 0.45854 0.48296 Eigenvalues --- 0.51206 0.52384 0.56118 0.59091 0.60534 Eigenvalues --- 0.63166 0.65618 0.67463 0.69658 0.72569 Eigenvalues --- 0.73166 0.74191 0.74899 0.76779 0.77573 Eigenvalues --- 0.80355 0.81780 0.82485 0.83426 0.84741 Eigenvalues --- 0.85075 0.86430 0.86798 0.87158 0.87783 Eigenvalues --- 0.88742 0.89183 0.89868 0.92572 0.93310 Eigenvalues --- 0.94311 1.07383 1.11118 1.15083 Eigenvectors required to have negative eigenvalues: Y9 Z9 Y35 X35 X39 1 0.43458 0.41563 -0.38625 0.37770 0.18655 Z11 Y7 Z8 Z7 X27 1 -0.17715 0.13687 0.13583 0.11176 0.11123 RFO step: Lambda0=6.284511448D-09 Lambda=-6.82147907D-06. Linear search not attempted -- option 19 set. TrRot= 0.000457 -0.001093 0.000523 0.360457 -0.000121 -0.360655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.70328 -0.00001 0.00000 0.00487 0.00562 -1.69766 Y1 2.56468 -0.00003 0.00000 -0.00345 -0.00429 2.56039 Z1 1.91150 0.00000 0.00000 -0.00169 -0.00125 1.91025 X2 -4.23944 0.00000 0.00000 0.00438 0.00541 -4.23404 Y2 3.33863 0.00006 0.00000 0.00138 0.00109 3.33971 Z2 0.84514 -0.00002 0.00000 0.00273 0.00292 0.84806 X3 -4.01860 -0.00001 0.00000 0.00337 0.00475 -4.01384 Y3 4.03047 -0.00001 0.00000 0.00784 0.00759 4.03807 Z3 -1.08353 0.00009 0.00000 0.00484 0.00508 -1.07845 X4 -4.91023 0.00004 0.00000 0.00611 0.00732 -4.90291 Y4 4.91865 -0.00009 0.00000 -0.00207 -0.00228 4.91637 Z4 1.99102 -0.00005 0.00000 0.00870 0.00887 1.99989 X5 -6.28448 0.00002 0.00000 0.00309 0.00371 -6.28077 Y5 1.29547 0.00002 0.00000 0.00296 0.00308 1.29855 Z5 0.85974 -0.00003 0.00000 -0.00271 -0.00284 0.85689 X6 -6.22827 0.00001 0.00000 -0.00054 -0.00033 -6.22860 Y6 0.26113 -0.00004 0.00000 0.00089 0.00092 0.26204 Z6 2.65110 0.00006 0.00000 -0.00360 -0.00378 2.64733 X7 -4.60722 0.00000 0.00000 -0.00131 -0.00131 -4.60853 Y7 -2.69173 0.00000 0.00000 0.00088 0.00073 -2.69100 Z7 -0.67974 -0.00004 0.00000 -0.00172 -0.00184 -0.68158 X8 -4.11234 0.00001 0.00000 -0.00407 -0.00432 -4.11666 Y8 -2.82154 0.00000 0.00000 0.00005 -0.00028 -2.82182 Z8 1.32409 0.00001 0.00000 -0.00110 -0.00116 1.32293 X9 -2.14218 0.00004 0.00000 0.00032 0.00051 -2.14166 Y9 -2.53398 -0.00008 0.00000 -0.00617 -0.00674 -2.54072 Z9 -2.08175 0.00006 0.00000 0.00056 0.00073 -2.08102 X10 -1.96685 0.00002 0.00000 0.00351 0.00415 -1.96270 Y10 -1.11379 -0.00003 0.00000 -0.01059 -0.01114 -1.12493 Z10 -3.53904 0.00001 0.00000 -0.00338 -0.00313 -3.54217 X11 0.00159 -0.00006 0.00000 -0.00212 -0.00231 -0.00072 Y11 -4.15417 0.00004 0.00000 -0.00739 -0.00841 -4.16258 Z11 -1.58650 -0.00004 0.00000 0.00630 0.00664 -1.57985 X12 2.66021 0.00002 0.00000 -0.00108 -0.00105 2.65917 Y12 -3.24737 0.00000 0.00000 -0.01078 -0.01232 -3.25969 Z12 -2.01004 0.00000 0.00000 0.00538 0.00607 -2.00397 X13 2.80824 -0.00003 0.00000 -0.00056 -0.00012 2.80812 Y13 -2.23976 -0.00003 0.00000 -0.01416 -0.01565 -2.25541 Z13 -3.80802 0.00005 0.00000 0.00356 0.00430 -3.80372 X14 3.53338 -0.00004 0.00000 0.00011 0.00028 3.53365 Y14 -1.40865 0.00001 0.00000 -0.00860 -0.01040 -1.41905 Z14 0.04115 -0.00001 0.00000 0.00278 0.00364 0.04479 X15 5.50765 0.00000 0.00000 0.00089 0.00119 5.50884 Y15 -0.96576 0.00000 0.00000 -0.01136 -0.01353 -0.97930 Z15 -0.29531 0.00001 0.00000 0.00351 0.00462 -0.29069 X16 2.05952 -0.00002 0.00000 0.00393 0.00459 2.06411 Y16 1.05292 -0.00003 0.00000 -0.00634 -0.00785 1.04507 Z16 0.03248 -0.00005 0.00000 -0.00183 -0.00102 0.03145 X17 2.31933 -0.00002 0.00000 0.00911 0.01014 2.32947 Y17 1.81772 -0.00003 0.00000 -0.00838 -0.00986 1.80786 Z17 -1.87341 0.00007 0.00000 -0.00171 -0.00085 -1.87426 X18 2.75369 0.00001 0.00000 0.00509 0.00593 2.75962 Y18 3.05101 0.00001 0.00000 -0.00700 -0.00872 3.04229 Z18 1.97360 -0.00001 0.00000 -0.00140 -0.00044 1.97317 X19 4.39976 0.00000 0.00000 0.00573 0.00685 4.40661 Y19 4.15336 0.00000 0.00000 -0.00819 -0.01022 4.14314 Z19 1.43906 0.00000 0.00000 -0.00190 -0.00070 1.43837 X20 3.09544 0.00000 0.00000 0.00524 0.00569 3.10113 Y20 2.19000 0.00000 0.00000 -0.00744 -0.00931 2.18068 Z20 3.81414 0.00000 0.00000 -0.00164 -0.00068 3.81346 X21 0.33951 0.00001 0.00000 0.00639 0.00752 0.34703 Y21 4.59824 -0.00001 0.00000 -0.00533 -0.00658 4.59166 Z21 2.12313 0.00001 0.00000 0.00016 0.00092 2.12404 X22 0.15816 0.00000 0.00000 0.00736 0.00851 0.16667 Y22 5.69332 0.00000 0.00000 -0.00681 -0.00810 5.68522 Z22 3.84400 0.00000 0.00000 0.00123 0.00202 3.84601 X23 -0.57156 0.00004 0.00000 0.00204 0.00257 -0.56899 Y23 0.60607 0.00007 0.00000 -0.00081 -0.00180 0.60426 Z23 0.41953 -0.00002 0.00000 -0.00741 -0.00692 0.41261 X24 -0.20999 -0.00001 0.00000 -0.00433 -0.00495 -0.21494 Y24 -5.39465 0.00003 0.00000 -0.00233 -0.00339 -5.39804 Z24 0.03097 -0.00003 0.00000 0.00988 0.01014 0.04112 X25 -1.96900 0.00002 0.00000 0.00656 0.00695 -1.96205 Y25 1.81392 0.00000 0.00000 -0.00716 -0.00803 1.80589 Z25 3.82296 -0.00004 0.00000 -0.00280 -0.00242 3.82054 X26 -5.97317 0.00003 0.00000 0.00601 0.00650 -5.96667 Y26 -0.47240 -0.00002 0.00000 0.00503 0.00517 -0.46723 Z26 -1.16500 0.00001 0.00000 -0.00422 -0.00439 -1.16939 X27 -6.18478 0.00000 0.00000 -0.00716 -0.00753 -6.19231 Y27 -4.99077 0.00001 0.00000 0.00524 0.00544 -4.98533 Z27 -1.39405 0.00002 0.00000 -0.00330 -0.00369 -1.39773 X28 -5.17771 0.00000 0.00000 -0.01327 -0.01403 -5.19174 Y28 -6.74378 0.00000 0.00000 0.00224 0.00222 -6.74156 Z28 -1.01891 0.00000 0.00000 -0.00058 -0.00093 -1.01984 X29 -7.89621 0.00002 0.00000 -0.00909 -0.00959 -7.90580 Y29 -4.95267 0.00000 0.00000 0.01132 0.01181 -4.94086 Z29 -0.25585 -0.00001 0.00000 -0.00638 -0.00697 -0.26281 X30 -6.69291 -0.00001 0.00000 -0.00352 -0.00365 -6.69656 Y30 -4.92180 0.00000 0.00000 0.00584 0.00622 -4.91557 Z30 -3.38575 -0.00002 0.00000 -0.00423 -0.00468 -3.39043 X31 -8.88522 -0.00004 0.00000 0.00435 0.00524 -8.87999 Y31 2.45217 -0.00002 0.00000 0.00532 0.00597 2.45814 Z31 0.52544 0.00005 0.00000 -0.00582 -0.00620 0.51923 X32 -10.32144 0.00000 0.00000 0.00355 0.00415 -10.31729 Y32 0.97946 0.00000 0.00000 0.00618 0.00712 0.98658 Z32 0.48806 0.00001 0.00000 -0.01068 -0.01128 0.47678 X33 -9.30012 -0.00002 0.00000 0.00203 0.00299 -9.29712 Y33 3.74085 0.00001 0.00000 0.00339 0.00405 3.74490 Z33 2.07606 0.00003 0.00000 -0.00461 -0.00498 2.07107 X34 -8.97727 -0.00001 0.00000 0.00829 0.00959 -8.96768 Y34 3.50904 0.00004 0.00000 0.00809 0.00883 3.51788 Z34 -1.24212 -0.00006 0.00000 -0.00463 -0.00498 -1.24709 X35 -1.31117 0.00005 0.00000 -0.00137 -0.00156 -1.31272 Y35 -5.35309 0.00006 0.00000 -0.01257 -0.01324 -5.36633 Z35 -3.70944 -0.00008 0.00000 0.00901 0.00915 -3.70029 X36 0.24396 0.00000 0.00000 0.00779 0.00966 0.25362 Y36 6.87445 0.00000 0.00000 -0.00298 -0.00410 6.87035 Z36 -0.42541 0.00001 0.00000 0.00223 0.00307 -0.42234 X37 3.92152 -0.00001 0.00000 -0.00272 -0.00300 3.91852 Y37 -4.87028 0.00002 0.00000 -0.01214 -0.01393 -4.88420 Z37 -2.08370 0.00000 0.00000 0.00815 0.00891 -2.07479 X38 3.49573 0.00002 0.00000 -0.00425 -0.00478 3.49095 Y38 -3.06124 0.00001 0.00000 -0.00425 -0.00618 -3.06743 Z38 3.37041 -0.00006 0.00000 0.00498 0.00577 3.37618 X39 -0.54287 -0.00006 0.00000 0.00008 0.00017 -0.54270 Y39 -4.88192 -0.00003 0.00000 -0.01809 -0.01885 -4.90077 Z39 -5.29918 0.00011 0.00000 0.00821 0.00846 -5.29072 X40 6.01133 -0.00055 0.00000 0.00574 0.00701 6.01835 Y40 1.34439 0.00058 0.00000 0.00955 0.00747 1.35186 Z40 -4.88178 0.00013 0.00000 0.00674 0.00800 -4.87378 X41 6.99050 0.00001 0.00000 -0.02112 -0.01949 6.97101 Y41 3.64179 -0.00014 0.00000 0.03029 0.02798 3.66977 Z41 -3.90987 -0.00011 0.00000 -0.01252 -0.01105 -3.92092 X42 5.38398 -0.00018 0.00000 -0.03550 -0.03369 5.35030 Y42 4.84095 0.00011 0.00000 0.01508 0.01308 4.85403 Z42 -3.44642 0.00005 0.00000 -0.02118 -0.01985 -3.46627 X43 8.10153 0.00008 0.00000 -0.01554 -0.01416 8.08737 Y43 3.33350 0.00000 0.00000 0.05838 0.05578 3.38928 Z43 -2.19598 0.00012 0.00000 -0.01044 -0.00886 -2.20484 X44 8.15930 0.00003 0.00000 -0.03429 -0.03230 8.12700 Y44 4.62456 -0.00002 0.00000 0.03282 0.03034 4.65490 Z44 -5.29796 -0.00008 0.00000 -0.02176 -0.02012 -5.31807 X45 7.39279 0.00061 0.00000 0.02005 0.02117 7.41396 Y45 0.27585 -0.00047 0.00000 0.01265 0.01031 0.28617 Z45 -5.34445 -0.00016 0.00000 0.03428 0.03566 -5.30879 Item Value Threshold Converged? Maximum Force 0.000610 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.055778 0.001800 NO RMS Displacement 0.010866 0.001200 NO Predicted change in Energy=-3.178133D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898360 1.354902 1.010861 2 6 0 -2.240556 1.767300 0.448772 3 1 0 -2.124033 2.136853 -0.570691 4 1 0 -2.594509 2.601632 1.058296 5 6 0 -3.323643 0.687164 0.453448 6 1 0 -3.296033 0.138668 1.400905 7 6 0 -2.438730 -1.424015 -0.360678 8 1 0 -2.178445 -1.493244 0.700066 9 6 0 -1.133319 -1.344494 -1.101226 10 1 0 -1.038616 -0.595287 -1.874437 11 6 0 -0.000381 -2.202743 -0.836023 12 6 0 1.407172 -1.724953 -1.060457 13 1 0 1.485995 -1.193510 -2.012842 14 6 0 1.869929 -0.750930 0.023703 15 1 0 2.915151 -0.518222 -0.153829 16 6 0 1.092277 0.553028 0.016645 17 1 0 1.232705 0.956681 -0.991816 18 6 0 1.460325 1.609908 1.044155 19 1 0 2.331879 2.192453 0.761151 20 1 0 1.641048 1.153967 2.017996 21 6 0 0.183639 2.429803 1.123995 22 1 0 0.088199 3.008489 2.035223 23 8 0 -0.301098 0.319763 0.218342 24 1 0 -0.113739 -2.856518 0.021759 25 1 0 -1.038272 0.955635 2.021742 26 8 0 -3.157423 -0.247247 -0.618815 27 6 0 -3.276830 -2.638124 -0.739649 28 1 0 -2.747351 -3.567480 -0.539678 29 1 0 -4.183567 -2.614588 -0.139075 30 1 0 -3.543667 -2.601209 -1.794138 31 6 0 -4.699086 1.300792 0.274765 32 1 0 -5.459675 0.522076 0.252299 33 1 0 -4.919826 1.981717 1.095963 34 1 0 -4.745494 1.861580 -0.659933 35 8 0 -0.694663 -2.839738 -1.958108 36 17 0 0.134211 3.635632 -0.223492 37 1 0 2.073592 -2.584609 -1.097931 38 35 0 1.847330 -1.623212 1.786597 39 1 0 -0.287185 -2.593376 -2.799728 40 8 0 3.184771 0.715371 -2.579095 41 6 0 3.688900 1.941958 -2.074861 42 1 0 2.831256 2.568640 -1.834271 43 1 0 4.279652 1.793528 -1.166751 44 1 0 4.300623 2.463266 -2.814202 45 1 0 3.923300 0.151433 -2.809288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512450 0.000000 3 H 2.148262 1.090620 0.000000 4 H 2.105589 1.092205 1.758115 0.000000 5 C 2.576543 1.529638 2.142317 2.136039 0.000000 6 H 2.716651 2.161720 3.041960 2.583739 1.095119 7 C 3.460669 3.298328 3.580910 4.271251 2.429598 8 H 3.138016 3.270803 3.846478 4.131519 2.475172 9 C 3.435528 3.648524 3.658245 4.729748 3.367813 10 H 3.485376 3.524737 3.215971 4.608906 3.505007 11 C 4.107819 4.736065 4.838635 5.779269 4.588939 12 C 4.369364 5.270628 5.255742 6.262739 5.521849 13 H 4.617611 5.358462 5.118927 6.362821 5.722948 14 C 3.615582 4.839240 4.964305 5.678138 5.406106 15 H 4.405447 5.671689 5.711093 6.446634 6.383125 16 C 2.365186 3.573369 3.632922 4.344445 4.439498 17 H 2.951395 3.846548 3.582993 4.642885 4.787664 18 C 2.372664 3.751769 3.966488 4.174374 4.907825 19 H 3.346386 4.602770 4.651027 4.952274 5.860504 20 H 2.739213 4.231487 4.673671 4.577848 5.226267 21 C 1.529358 2.602221 2.878043 2.784232 3.973342 22 H 2.181047 3.079038 3.527678 2.883893 4.419414 23 O 1.433988 2.431041 2.692115 3.342481 3.053856 24 H 4.396590 5.107385 5.415351 6.084408 4.800783 25 H 1.095842 2.139748 3.048748 2.461586 2.784697 26 O 3.213423 2.457395 2.598874 3.353459 1.431958 27 C 4.966453 4.679099 4.915067 5.581506 3.533159 28 H 5.482041 5.449197 5.738371 6.374545 4.406859 29 H 5.279373 4.829265 5.196553 5.582809 3.462964 30 H 5.524172 5.080612 5.095235 6.008897 3.989167 31 C 3.871728 2.508441 2.836316 2.595255 1.516678 32 H 4.698362 3.457154 3.796225 3.630890 2.151825 33 H 4.070912 2.764655 3.258567 2.406826 2.153252 34 H 4.224774 2.740955 2.637385 2.850742 2.154190 35 O 5.143080 5.422882 5.360455 6.505122 5.016590 36 Cl 2.791337 3.095500 2.732500 3.187170 4.594395 37 H 5.366493 6.320068 6.339577 7.303257 6.499339 38 Br 4.124287 5.476875 5.955386 6.173302 5.818426 39 H 5.521143 5.777880 5.542353 6.869949 5.528578 40 O 5.474372 6.301484 5.851299 7.084396 7.180290 41 C 5.559611 6.446525 6.007554 7.052168 7.559274 42 H 4.845408 5.619404 5.132052 6.148736 6.830548 43 H 5.634376 6.717418 6.440523 7.270347 7.852335 44 H 6.548970 7.342914 6.812936 7.909376 8.483013 45 H 6.268196 7.156752 6.747106 7.965143 7.965590 6 7 8 9 10 6 H 0.000000 7 C 2.506017 0.000000 8 H 2.098408 1.094404 0.000000 9 C 3.624605 1.502941 2.087838 0.000000 10 H 4.045058 2.222290 2.955267 1.080802 0.000000 11 C 4.620322 2.603443 2.758064 1.445847 2.177188 12 C 5.625969 3.920614 4.001222 2.569145 2.814353 13 H 6.024630 4.264533 4.569226 2.777525 2.598208 14 C 5.419893 4.377823 4.171070 3.261485 3.476606 15 H 6.436421 5.433902 5.255904 4.239151 4.312621 16 C 4.620080 4.064367 3.918152 3.131055 3.071729 17 H 5.186880 4.421026 4.527752 3.302339 2.889034 18 C 4.991470 5.136231 4.794643 4.478632 4.430098 19 H 6.025008 6.090653 5.825042 5.290183 5.106667 20 H 5.078031 5.380396 4.830444 4.865076 5.039000 21 C 4.175416 4.892135 4.598854 4.575074 4.431215 22 H 4.482327 5.636736 5.214011 5.502533 5.435287 23 O 3.225041 2.818775 2.653956 2.281141 2.400202 24 H 4.582595 2.757518 2.565468 2.141695 3.092591 25 H 2.479991 3.646908 3.007296 3.879762 4.193515 26 O 2.060926 1.402831 2.061639 2.352375 2.487381 27 C 3.506125 1.523185 2.142424 2.529596 3.235820 28 H 4.219295 2.172955 2.482554 2.803944 3.679034 29 H 3.277144 2.123918 2.445830 3.441349 4.120652 30 H 4.216225 2.159047 3.051635 2.805216 3.210211 31 C 2.141794 3.596883 3.786971 4.648180 4.649003 32 H 2.479444 3.645424 3.876659 4.902394 5.031627 33 H 2.475181 4.458323 4.443789 5.498086 5.525216 34 H 3.052281 4.025649 4.437813 4.849892 4.610007 35 O 5.188545 2.756415 3.328745 1.778320 2.272194 36 Cl 5.160814 5.677928 5.701465 5.213320 4.690609 37 H 6.518688 4.717157 4.743805 3.438339 3.774413 38 Br 5.450428 4.797997 4.171846 4.159504 4.773728 39 H 5.844874 3.456228 4.127434 2.271686 2.326622 40 O 7.627176 6.412652 6.662955 5.007299 4.477875 41 C 8.007628 7.198336 7.343472 5.916294 5.369096 42 H 7.342670 6.773885 6.929565 5.618525 4.998795 43 H 8.168380 7.492595 7.482973 6.257134 5.872923 44 H 8.993336 8.157795 8.365547 6.852814 6.224579 45 H 8.357312 6.996653 7.228542 5.542984 5.104130 11 12 13 14 15 11 C 0.000000 12 C 1.503283 0.000000 13 H 2.147735 1.093472 0.000000 14 C 2.518918 1.529140 2.119150 0.000000 15 H 3.435597 2.133583 2.440170 1.085431 0.000000 16 C 3.084674 2.539390 2.706330 1.518254 2.121204 17 H 3.395104 2.688180 2.393736 2.086448 2.389181 18 C 4.495001 3.943795 4.147896 2.604352 2.842643 19 H 5.225720 4.418078 4.458173 3.069321 2.919787 20 H 4.701831 4.221345 4.667156 2.767350 3.022645 21 C 5.033489 4.850862 4.966314 3.764476 4.217208 22 H 5.950532 5.807615 5.999788 4.621039 5.022081 23 O 2.750482 2.955397 3.234482 2.428502 3.344396 24 H 1.084464 2.182842 3.076417 2.892827 3.830488 25 H 4.383992 4.760851 5.221936 3.919459 4.747096 26 O 3.719954 4.818110 4.939641 5.093211 6.096376 27 C 3.306654 4.782957 5.137356 5.534739 6.570982 28 H 3.081586 4.574514 5.072195 5.437797 6.442887 29 H 4.260797 5.735569 6.137947 6.335971 7.401808 30 H 3.692105 5.081035 5.227518 6.002925 6.981818 31 C 5.965437 6.944374 7.050526 6.886549 7.840224 32 H 6.197820 7.343436 7.504427 7.442842 8.448957 33 H 6.741158 7.643327 7.796234 7.397153 8.318566 34 H 6.250266 7.132947 7.070742 7.145375 8.037729 35 O 1.465218 2.542879 2.732825 3.855882 4.655708 36 Cl 5.871961 5.572864 5.324444 4.723954 4.999298 37 H 2.125037 1.088360 1.765640 2.159148 2.422706 38 Br 3.260066 2.882674 3.840696 1.967024 2.475177 39 H 2.022619 2.578772 2.392275 4.002438 4.643490 40 O 4.658206 3.379542 2.617310 3.263956 2.734294 41 C 5.685425 4.436388 3.832467 3.868368 3.215826 42 H 5.637443 4.589308 3.999424 3.923743 3.515628 43 H 5.865001 4.543363 4.176456 3.701109 2.869157 44 H 6.647065 5.384131 4.683623 4.928796 4.229230 45 H 4.983091 3.593068 2.895454 3.613368 2.918264 16 17 18 19 20 16 C 0.000000 17 H 1.095284 0.000000 18 C 1.519287 2.150278 0.000000 19 H 2.186005 2.410023 1.085844 0.000000 20 H 2.160482 3.043786 1.090371 1.770695 0.000000 21 C 2.360960 2.783394 1.519385 2.191558 2.133315 22 H 3.333485 3.831811 2.195672 2.706155 2.418860 23 O 1.427091 2.054920 2.334321 3.276306 2.776073 24 H 3.616560 4.169020 4.844784 5.658610 4.811261 25 H 2.953261 3.773443 2.761656 3.804830 2.686653 26 O 4.370836 4.567471 5.247676 6.163513 5.651681 27 C 5.463015 5.772531 6.608205 7.552781 6.794857 28 H 5.659578 6.042624 6.856998 7.788939 6.934826 29 H 6.155694 6.543479 7.148421 8.146723 7.265060 30 H 5.892379 6.009662 7.129471 8.001922 7.450838 31 C 5.845140 6.075260 6.214971 7.103950 6.577059 32 H 6.556262 6.820898 7.049597 7.984824 7.344197 33 H 6.273075 6.577473 6.391186 7.262488 6.676853 34 H 6.020768 6.055398 6.440455 7.226214 6.961317 35 O 4.313197 4.365921 5.784195 6.471265 6.100379 36 Cl 3.236975 2.995628 2.732959 2.807495 3.667899 37 H 3.471314 3.641302 4.749589 5.132565 4.886005 38 Br 2.904971 3.840988 3.339769 3.980657 2.794427 39 H 4.442379 4.263979 5.957921 6.514869 6.400869 40 O 3.338076 2.527499 4.111186 3.750525 4.869157 41 C 3.611921 2.859485 3.847735 3.153921 4.643932 42 H 3.242318 2.421469 3.329257 2.669665 4.272922 43 H 3.619202 3.164617 3.587537 2.769434 4.184959 44 H 4.685743 3.873373 4.866460 4.090531 5.669016 45 H 4.020182 3.345285 4.800251 4.409809 5.432902 21 22 23 24 25 21 C 0.000000 22 H 1.083662 0.000000 23 O 2.346795 3.268311 0.000000 24 H 5.408193 6.204282 3.187869 0.000000 25 H 2.114755 2.341651 2.049393 4.403090 0.000000 26 O 4.622411 5.308277 3.030005 4.059882 3.593086 27 C 6.413416 7.134954 4.303699 3.260764 5.054852 28 H 6.879383 7.610113 4.655041 2.785066 5.471781 29 H 6.790708 7.388812 4.879726 4.080183 5.225753 30 H 6.907923 7.702154 4.805873 3.889353 5.786976 31 C 5.082997 5.378990 4.506429 6.194566 4.070948 32 H 6.020488 6.335612 5.162655 6.328276 4.782019 33 H 5.123175 5.197767 4.986478 6.903687 4.120239 34 H 5.272726 5.651890 4.785523 6.646676 4.664291 35 O 6.167563 7.124698 3.856718 2.063401 5.510184 36 Cl 1.808919 2.344615 3.373381 6.501510 3.687571 37 H 5.801138 6.711273 3.975814 2.472258 5.652379 38 Br 4.431009 4.960747 3.293982 2.912300 3.877170 39 H 6.391370 7.409356 4.194677 2.839034 6.033754 40 O 5.065466 6.011579 4.487030 5.513892 6.249762 41 C 4.770485 5.567345 4.879588 6.471573 6.332547 42 H 3.972466 4.763488 4.368330 6.445943 5.695953 43 H 4.735999 5.412674 5.007368 6.506717 6.256906 44 H 5.697375 6.446605 5.913271 7.471906 7.359560 45 H 5.886149 6.807353 5.200040 5.775836 6.971570 26 27 28 29 30 26 O 0.000000 27 C 2.396904 0.000000 28 H 3.346396 1.088136 0.000000 29 H 2.624390 1.087848 1.769520 0.000000 30 H 2.659268 1.088353 1.772418 1.774510 0.000000 31 C 2.360431 4.308933 5.307792 3.970797 4.565191 32 H 2.578965 3.966816 4.970754 3.408854 4.196892 33 H 3.318857 5.235631 6.179689 4.815955 5.590144 34 H 2.640230 4.733990 5.786340 4.541270 4.758918 35 O 3.818363 2.862320 2.599054 3.941069 2.863670 36 Cl 5.105673 7.159723 7.764547 7.597077 7.408908 37 H 5.749463 5.362672 4.951684 6.330271 5.660263 38 Br 5.720738 5.802498 5.504801 6.408022 6.545303 39 H 4.301042 3.630965 3.479816 4.718190 3.408218 40 O 6.707664 7.508781 7.595533 8.445989 7.542397 41 C 7.333815 8.442828 8.610228 9.299738 8.545713 42 H 6.728360 8.100451 8.393378 8.885228 8.207837 43 H 7.731435 8.770540 8.860722 9.597587 8.995090 44 H 8.233412 9.367271 9.550775 10.243163 9.392675 45 H 7.422517 7.994180 7.967373 8.972302 8.022666 31 32 33 34 35 31 C 0.000000 32 H 1.088761 0.000000 33 H 1.089381 1.770243 0.000000 34 H 1.091008 1.771014 1.768614 0.000000 35 O 6.177792 6.236427 7.101111 6.340101 0.000000 36 Cl 5.390779 6.419671 5.479022 5.210496 6.754727 37 H 7.927786 8.259825 8.635531 8.152323 2.910022 38 Br 7.327414 7.768440 7.698499 7.848224 4.686628 39 H 6.639422 6.765763 7.587440 6.655965 0.966984 40 O 8.404906 9.098385 8.988558 8.239301 5.298532 41 C 8.734423 9.546108 9.174196 8.552631 6.487979 42 H 7.922217 8.791003 8.307227 7.699750 6.457398 43 H 9.107057 9.923950 9.475530 9.039621 6.843771 44 H 9.585814 10.413216 10.026862 9.318538 7.335369 45 H 9.229190 9.876786 9.838790 9.093532 5.567512 36 37 38 39 40 36 Cl 0.000000 37 H 6.573982 0.000000 38 Br 5.884783 3.048932 0.000000 39 H 6.753896 2.910233 5.150898 0.000000 40 O 4.835566 3.783971 5.130009 4.801142 0.000000 41 C 4.351082 4.904428 5.568903 6.074862 1.418772 42 H 3.317700 5.260440 5.625871 6.107634 2.028384 43 H 4.633332 4.903011 5.129578 6.539690 2.087080 44 H 5.044325 5.778088 6.624599 6.827725 2.086993 45 H 5.760484 3.719689 5.346137 5.026157 0.957309 41 42 43 44 45 41 C 0.000000 42 H 1.089114 0.000000 43 H 1.093472 1.773199 0.000000 44 H 1.092059 1.769296 1.778506 0.000000 45 H 1.949437 2.825970 2.349764 2.342428 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 0.846795 1.380825 -1.006295 2 6 0 2.165920 1.843963 -0.429306 3 1 0 2.024303 2.206899 0.589357 4 1 0 2.493703 2.692480 -1.033863 5 6 0 3.290088 0.806653 -0.423868 6 1 0 3.293866 0.259191 -1.372317 7 6 0 2.479138 -1.338704 0.377846 8 1 0 2.233039 -1.416084 -0.685717 9 6 0 1.163817 -1.311191 1.104486 10 1 0 1.031892 -0.567601 1.877664 11 6 0 0.067918 -2.212258 0.825995 12 6 0 -1.359422 -1.789816 1.036004 13 1 0 -1.468937 -1.263530 1.988217 14 6 0 -1.848057 -0.832539 -0.051713 15 1 0 -2.903351 -0.640860 0.114939 16 6 0 -1.121702 0.500581 -0.034544 17 1 0 -1.288410 0.896685 0.972908 18 6 0 -1.519521 1.544224 -1.064486 19 1 0 -2.415983 2.092025 -0.790030 20 1 0 -1.672042 1.083356 -2.040830 21 6 0 -0.274830 2.413156 -1.129532 22 1 0 -0.192220 2.996732 -2.038893 23 8 0 0.281742 0.321890 -0.221634 24 1 0 0.215679 -2.859613 -0.031419 25 1 0 1.012844 0.989089 -2.016167 26 8 0 3.148845 -0.135413 0.645274 27 6 0 3.359632 -2.520071 0.764103 28 1 0 2.868768 -3.468904 0.557203 29 1 0 4.271113 -2.460317 0.173303 30 1 0 3.613597 -2.474718 1.821438 31 6 0 4.638708 1.472843 -0.229631 32 1 0 5.428655 0.724170 -0.200091 33 1 0 4.841590 2.163280 -1.047485 34 1 0 4.653372 2.033340 0.706278 35 8 0 0.774409 -2.823849 1.954574 36 17 0 -0.286568 3.617589 0.220057 37 1 0 -1.992348 -2.674736 1.065164 38 35 0 -1.772869 -1.700143 -1.815457 39 1 0 0.348745 -2.594977 2.792121 40 8 0 -3.246427 0.577020 2.538868 41 6 0 -3.792372 1.784031 2.030947 42 1 0 -2.957175 2.443931 1.800411 43 1 0 -4.367220 1.614422 1.116363 44 1 0 -4.431695 2.279903 2.764411 45 1 0 -3.964928 -0.015545 2.760369 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2519175 0.2095348 0.1595574 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 2488.0332424691 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 = 2487.9888000686 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= 1.10D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.62D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001072 -0.000226 -0.001471 Ang= 0.21 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 7.11D-15 for 2895. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2290 1061. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2895. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2215 978. Error on total polarization charges = 0.01632 SCF Done: E(RwB97XD) = -3883.72108354 A.U. after 10 cycles NFock= 10 Conv=0.48D-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 -0.000023527 -0.000038437 -0.000004288 2 6 0.000016521 0.000064403 -0.000018386 3 1 -0.000004654 -0.000031498 0.000124046 4 1 0.000049863 -0.000109712 -0.000075975 5 6 0.000003062 -0.000005862 -0.000005676 6 1 0.000009554 -0.000000172 0.000001228 7 6 -0.000026124 -0.000003635 -0.000040791 8 1 0.000006720 0.000000415 -0.000001207 9 6 0.000003962 -0.000028559 0.000025870 10 1 0.000014918 -0.000037611 0.000013529 11 6 -0.000023911 0.000009154 -0.000024577 12 6 -0.000005476 0.000000618 -0.000010400 13 1 0.000007267 0.000005594 0.000036545 14 6 -0.000022799 0.000011802 -0.000023551 15 1 -0.000005747 -0.000005079 0.000015507 16 6 -0.000033179 -0.000030839 -0.000036301 17 1 -0.000020286 -0.000021675 0.000044582 18 6 0.000006881 0.000013519 -0.000010869 19 1 0.000002246 0.000004178 -0.000001664 20 1 0.000005941 -0.000001687 -0.000001547 21 6 0.000011495 -0.000008307 0.000001011 22 1 0.000001913 0.000000002 -0.000000388 23 8 0.000028609 0.000100609 0.000035136 24 1 -0.000001832 0.000031496 -0.000032967 25 1 0.000003383 0.000010901 -0.000064870 26 8 0.000035450 -0.000035507 0.000053484 27 6 0.000020982 0.000004393 0.000026875 28 1 -0.000015646 0.000027802 -0.000006803 29 1 0.000023664 -0.000001068 -0.000006856 30 1 -0.000000303 -0.000001419 -0.000011159 31 6 -0.000030665 0.000005615 0.000030959 32 1 0.000002680 0.000008727 0.000012585 33 1 0.000005714 -0.000022481 -0.000011238 34 1 -0.000006577 -0.000005357 0.000010241 35 8 0.000027078 0.000056077 -0.000043513 36 17 -0.000009651 0.000003222 0.000004654 37 1 -0.000004093 0.000014330 -0.000003369 38 35 0.000024096 0.000009695 -0.000040456 39 1 -0.000042792 -0.000006940 0.000070759 40 8 0.000475430 0.000138822 0.000044746 41 6 -0.000027510 -0.000372141 -0.000013761 42 1 -0.000060825 -0.000056022 0.000010302 43 1 -0.000125855 -0.000006145 -0.000103129 44 1 0.000042428 -0.000053871 -0.000096066 45 1 -0.000338410 0.000362650 0.000127747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475430 RMS 0.000077094 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 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02927 0.00009 0.00024 0.00025 0.00054 Eigenvalues --- 0.00067 0.00090 0.00116 0.00148 0.00193 Eigenvalues --- 0.00227 0.00266 0.00286 0.00306 0.00458 Eigenvalues --- 0.00519 0.00681 0.00735 0.00783 0.00961 Eigenvalues --- 0.01066 0.01193 0.01512 0.01614 0.01890 Eigenvalues --- 0.02002 0.02050 0.02275 0.02541 0.02625 Eigenvalues --- 0.02819 0.03297 0.03493 0.03630 0.03941 Eigenvalues --- 0.04227 0.04628 0.04941 0.04977 0.05022 Eigenvalues --- 0.05229 0.05287 0.05515 0.05744 0.05922 Eigenvalues --- 0.06052 0.06227 0.06296 0.06457 0.06792 Eigenvalues --- 0.07077 0.07276 0.07664 0.08285 0.08797 Eigenvalues --- 0.09358 0.09435 0.09530 0.09669 0.09778 Eigenvalues --- 0.09994 0.10717 0.11239 0.11421 0.11627 Eigenvalues --- 0.12650 0.13112 0.13160 0.13370 0.13660 Eigenvalues --- 0.13948 0.14826 0.15489 0.16155 0.16822 Eigenvalues --- 0.17681 0.18392 0.18788 0.19057 0.19314 Eigenvalues --- 0.20867 0.21980 0.24356 0.25140 0.25779 Eigenvalues --- 0.28019 0.31273 0.32777 0.34837 0.36115 Eigenvalues --- 0.37256 0.40153 0.43374 0.45854 0.48296 Eigenvalues --- 0.51206 0.52384 0.56118 0.59091 0.60534 Eigenvalues --- 0.63167 0.65619 0.67464 0.69658 0.72569 Eigenvalues --- 0.73166 0.74190 0.74899 0.76779 0.77574 Eigenvalues --- 0.80355 0.81780 0.82488 0.83425 0.84740 Eigenvalues --- 0.85075 0.86426 0.86798 0.87159 0.87783 Eigenvalues --- 0.88743 0.89184 0.89868 0.92572 0.93310 Eigenvalues --- 0.94311 1.07382 1.11117 1.15088 Eigenvectors required to have negative eigenvalues: Y9 Z9 Y35 X35 X39 1 0.43487 0.41562 -0.38569 0.37780 0.18661 Z11 Y7 Z8 Z7 X27 1 -0.17740 0.13683 0.13587 0.11183 0.11156 RFO step: Lambda0=2.199737995D-08 Lambda=-3.69893601D-06. Linear search not attempted -- option 19 set. TrRot= -0.000053 -0.000042 -0.000117 -1.337000 -0.000144 1.336974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.69766 -0.00002 0.00000 0.00259 0.00254 -1.69512 Y1 2.56039 -0.00004 0.00000 0.00107 0.00134 2.56173 Z1 1.91025 0.00000 0.00000 -0.00168 -0.00221 1.90804 X2 -4.23404 0.00002 0.00000 0.00223 0.00224 -4.23180 Y2 3.33971 0.00006 0.00000 -0.00002 0.00016 3.33987 Z2 0.84806 -0.00002 0.00000 -0.00083 -0.00156 0.84650 X3 -4.01384 0.00000 0.00000 0.00124 0.00132 -4.01252 Y3 4.03807 -0.00003 0.00000 -0.00197 -0.00206 4.03600 Z3 -1.07845 0.00012 0.00000 -0.00115 -0.00196 -1.08041 X4 -4.90291 0.00005 0.00000 0.00309 0.00309 -4.89982 Y4 4.91637 -0.00011 0.00000 0.00074 0.00110 4.91747 Z4 1.99989 -0.00008 0.00000 -0.00238 -0.00335 1.99654 X5 -6.28077 0.00000 0.00000 0.00263 0.00258 -6.27819 Y5 1.29855 -0.00001 0.00000 -0.00026 -0.00003 1.29853 Z5 0.85689 -0.00001 0.00000 0.00224 0.00173 0.85863 X6 -6.22860 0.00001 0.00000 0.00591 0.00577 -6.22283 Y6 0.26204 0.00000 0.00000 -0.00054 -0.00005 0.26199 Z6 2.64733 0.00000 0.00000 0.00201 0.00165 2.64898 X7 -4.60853 -0.00003 0.00000 -0.00063 -0.00073 -4.60926 Y7 -2.69100 0.00000 0.00000 -0.00056 -0.00058 -2.69158 Z7 -0.68158 -0.00004 0.00000 -0.00065 -0.00054 -0.68212 X8 -4.11666 0.00001 0.00000 -0.00195 -0.00212 -4.11878 Y8 -2.82182 0.00000 0.00000 -0.00360 -0.00336 -2.82518 Z8 1.32293 0.00000 0.00000 -0.00049 -0.00035 1.32258 X9 -2.14166 0.00000 0.00000 0.00010 0.00005 -2.14161 Y9 -2.54072 -0.00003 0.00000 -0.00026 -0.00054 -2.54127 Z9 -2.08102 0.00003 0.00000 0.00091 0.00108 -2.07994 X10 -1.96270 0.00001 0.00000 0.00101 0.00104 -1.96166 Y10 -1.12493 -0.00004 0.00000 -0.00072 -0.00120 -1.12613 Z10 -3.54217 0.00001 0.00000 0.00069 0.00067 -3.54150 X11 -0.00072 -0.00002 0.00000 -0.00097 -0.00107 -0.00179 Y11 -4.16258 0.00001 0.00000 -0.00186 -0.00212 -4.16470 Z11 -1.57985 -0.00002 0.00000 0.00013 0.00059 -1.57926 X12 2.65917 -0.00001 0.00000 -0.00018 -0.00025 2.65891 Y12 -3.25969 0.00000 0.00000 -0.00357 -0.00396 -3.26365 Z12 -2.00397 -0.00001 0.00000 0.00139 0.00182 -2.00215 X13 2.80812 0.00001 0.00000 0.00163 0.00165 2.80977 Y13 -2.25541 0.00001 0.00000 -0.00442 -0.00507 -2.26048 Z13 -3.80372 0.00004 0.00000 0.00113 0.00143 -3.80229 X14 3.53365 -0.00002 0.00000 -0.00039 -0.00048 3.53317 Y14 -1.41905 0.00001 0.00000 -0.00276 -0.00288 -1.42193 Z14 0.04479 -0.00002 0.00000 0.00052 0.00072 0.04551 X15 5.50884 -0.00001 0.00000 0.00007 0.00000 5.50884 Y15 -0.97930 -0.00001 0.00000 -0.00416 -0.00439 -0.98368 Z15 -0.29069 0.00002 0.00000 0.00144 0.00165 -0.28905 X16 2.06411 -0.00003 0.00000 0.00061 0.00058 2.06469 Y16 1.04507 -0.00003 0.00000 -0.00225 -0.00234 1.04273 Z16 0.03145 -0.00004 0.00000 -0.00232 -0.00251 0.02894 X17 2.32947 -0.00002 0.00000 -0.00051 -0.00046 2.32902 Y17 1.80786 -0.00002 0.00000 -0.00515 -0.00551 1.80235 Z17 -1.87426 0.00004 0.00000 -0.00341 -0.00370 -1.87796 X18 2.75962 0.00001 0.00000 0.00287 0.00283 2.76244 Y18 3.04229 0.00001 0.00000 0.00041 0.00057 3.04286 Z18 1.97317 -0.00001 0.00000 -0.00582 -0.00627 1.96690 X19 4.40661 0.00000 0.00000 0.00233 0.00233 4.40895 Y19 4.14314 0.00000 0.00000 -0.00043 -0.00038 4.14276 Z19 1.43837 0.00000 0.00000 -0.00927 -0.00982 1.42854 X20 3.10113 0.00001 0.00000 0.00499 0.00487 3.10600 Y20 2.18068 0.00000 0.00000 0.00300 0.00341 2.18409 Z20 3.81346 0.00000 0.00000 -0.00497 -0.00529 3.80817 X21 0.34703 0.00001 0.00000 0.00322 0.00321 0.35024 Y21 4.59166 -0.00001 0.00000 0.00088 0.00113 4.59279 Z21 2.12404 0.00000 0.00000 -0.00538 -0.00613 2.11791 X22 0.16667 0.00000 0.00000 0.00488 0.00484 0.17151 Y22 5.68522 0.00000 0.00000 0.00259 0.00308 5.68830 Z22 3.84601 0.00000 0.00000 -0.00630 -0.00720 3.83881 X23 -0.56899 0.00003 0.00000 0.00091 0.00086 -0.56813 Y23 0.60426 0.00010 0.00000 -0.00063 -0.00060 0.60366 Z23 0.41261 0.00004 0.00000 -0.00006 -0.00028 0.41233 X24 -0.21494 0.00000 0.00000 -0.00216 -0.00235 -0.21729 Y24 -5.39804 0.00003 0.00000 -0.00189 -0.00192 -5.39996 Z24 0.04112 -0.00003 0.00000 -0.00019 0.00044 0.04156 X25 -1.96205 0.00000 0.00000 0.00370 0.00356 -1.95849 Y25 1.80589 0.00001 0.00000 0.00322 0.00376 1.80965 Z25 3.82054 -0.00006 0.00000 -0.00095 -0.00138 3.81915 X26 -5.96667 0.00004 0.00000 0.00040 0.00037 -5.96629 Y26 -0.46723 -0.00004 0.00000 0.00031 0.00025 -0.46698 Z26 -1.16939 0.00005 0.00000 0.00156 0.00131 -1.16808 X27 -6.19231 0.00002 0.00000 -0.00143 -0.00156 -6.19387 Y27 -4.98533 0.00000 0.00000 0.00146 0.00137 -4.98396 Z27 -1.39773 0.00003 0.00000 -0.00510 -0.00472 -1.40246 X28 -5.19174 -0.00002 0.00000 -0.00312 -0.00331 -5.19505 Y28 -6.74156 0.00003 0.00000 0.00026 0.00021 -6.74135 Z28 -1.01984 -0.00001 0.00000 -0.00671 -0.00605 -1.02590 X29 -7.90580 0.00002 0.00000 -0.00228 -0.00245 -7.90825 Y29 -4.94086 0.00000 0.00000 0.00125 0.00137 -4.93948 Z29 -0.26281 -0.00001 0.00000 -0.00652 -0.00621 -0.26902 X30 -6.69656 0.00000 0.00000 0.00029 0.00023 -6.69633 Y30 -4.91557 0.00000 0.00000 0.00463 0.00429 -4.91129 Z30 -3.39043 -0.00001 0.00000 -0.00546 -0.00511 -3.39554 X31 -8.87999 -0.00003 0.00000 0.00157 0.00156 -8.87842 Y31 2.45814 0.00001 0.00000 -0.00106 -0.00080 2.45734 Z31 0.51923 0.00003 0.00000 0.00672 0.00596 0.52519 X32 -10.31729 0.00000 0.00000 0.00188 0.00184 -10.31545 Y32 0.98658 0.00001 0.00000 -0.00137 -0.00109 0.98549 Z32 0.47678 0.00001 0.00000 0.00967 0.00907 0.48585 X33 -9.29712 0.00001 0.00000 0.00410 0.00408 -9.29305 Y33 3.74490 -0.00002 0.00000 -0.00105 -0.00056 3.74434 Z33 2.07107 -0.00001 0.00000 0.00727 0.00631 2.07738 X34 -8.96768 -0.00001 0.00000 -0.00202 -0.00194 -8.96963 Y34 3.51788 -0.00001 0.00000 -0.00133 -0.00131 3.51656 Z34 -1.24709 0.00001 0.00000 0.00672 0.00581 -1.24128 X35 -1.31272 0.00003 0.00000 -0.00027 -0.00033 -1.31305 Y35 -5.36633 0.00006 0.00000 -0.00096 -0.00148 -5.36781 Z35 -3.70029 -0.00004 0.00000 -0.00032 0.00027 -3.70002 X36 0.25362 -0.00001 0.00000 0.00128 0.00142 0.25504 Y36 6.87035 0.00000 0.00000 -0.00152 -0.00163 6.86872 Z36 -0.42234 0.00000 0.00000 -0.00750 -0.00857 -0.43091 X37 3.91852 0.00000 0.00000 -0.00111 -0.00122 3.91730 Y37 -4.88420 0.00001 0.00000 -0.00433 -0.00476 -4.88897 Z37 -2.07479 0.00000 0.00000 0.00292 0.00362 -2.07117 X38 3.49095 0.00002 0.00000 -0.00309 -0.00333 3.48762 Y38 -3.06743 0.00001 0.00000 0.00028 0.00063 -3.06680 Z38 3.37618 -0.00004 0.00000 0.00190 0.00233 3.37851 X39 -0.54270 -0.00004 0.00000 -0.00019 -0.00019 -0.54290 Y39 -4.90077 -0.00001 0.00000 -0.00010 -0.00087 -4.90164 Z39 -5.29072 0.00007 0.00000 0.00025 0.00080 -5.28992 X40 6.01835 0.00048 0.00000 0.00054 0.00068 6.01902 Y40 1.35186 0.00014 0.00000 0.00399 0.00311 1.35497 Z40 -4.87378 0.00004 0.00000 0.00441 0.00430 -4.86948 X41 6.97101 -0.00003 0.00000 -0.00732 -0.00715 6.96386 Y41 3.66977 -0.00037 0.00000 0.00426 0.00349 3.67326 Z41 -3.92092 -0.00001 0.00000 0.00712 0.00672 -3.91420 X42 5.35030 -0.00006 0.00000 -0.01121 -0.01102 5.33927 Y42 4.85403 -0.00006 0.00000 0.00772 0.00706 4.86109 Z42 -3.46627 0.00001 0.00000 -0.01311 -0.01373 -3.48001 X43 8.08737 -0.00013 0.00000 -0.02608 -0.02597 8.06140 Y43 3.38928 -0.00001 0.00000 0.00813 0.00758 3.39686 Z43 -2.20484 -0.00010 0.00000 0.01991 0.01959 -2.18525 X44 8.12700 0.00004 0.00000 0.00900 0.00925 8.13625 Y44 4.65490 -0.00005 0.00000 -0.00254 -0.00353 4.65137 Z44 -5.31807 -0.00010 0.00000 0.01567 0.01517 -5.30290 X45 7.41396 -0.00034 0.00000 0.00302 0.00315 7.41711 Y45 0.28617 0.00036 0.00000 0.01007 0.00910 0.29527 Z45 -5.30879 0.00013 0.00000 0.00386 0.00394 -5.30484 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.025970 0.001800 NO RMS Displacement 0.004886 0.001200 NO Predicted change in Energy=-1.699944D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897017 1.355609 1.009692 2 6 0 -2.239371 1.767385 0.447948 3 1 0 -2.123333 2.135761 -0.571730 4 1 0 -2.592872 2.602214 1.056525 5 6 0 -3.322275 0.687150 0.454366 6 1 0 -3.292979 0.138641 1.401779 7 6 0 -2.439114 -1.424321 -0.360964 8 1 0 -2.179566 -1.495020 0.699879 9 6 0 -1.133291 -1.344780 -1.100656 10 1 0 -1.038063 -0.595924 -1.874083 11 6 0 -0.000950 -2.203864 -0.835709 12 6 0 1.407037 -1.727049 -1.059495 13 1 0 1.486868 -1.196193 -2.012087 14 6 0 1.869675 -0.752455 0.024085 15 1 0 2.915152 -0.520543 -0.152958 16 6 0 1.092586 0.551791 0.015314 17 1 0 1.232463 0.953763 -0.993776 18 6 0 1.461821 1.610211 1.040839 19 1 0 2.333114 2.192252 0.755953 20 1 0 1.643625 1.155772 2.015195 21 6 0 0.185337 2.430400 1.120751 22 1 0 0.090759 3.010121 2.031412 23 8 0 -0.300641 0.319445 0.218195 24 1 0 -0.114983 -2.857536 0.021991 25 1 0 -1.036388 0.957625 2.021009 26 8 0 -3.157227 -0.247113 -0.618121 27 6 0 -3.277657 -2.637396 -0.742148 28 1 0 -2.749101 -3.567369 -0.542882 29 1 0 -4.184865 -2.613861 -0.142361 30 1 0 -3.543547 -2.598942 -1.796844 31 6 0 -4.698259 1.300368 0.277920 32 1 0 -5.458702 0.521501 0.257099 33 1 0 -4.917669 1.981419 1.099305 34 1 0 -4.746523 1.860884 -0.656857 35 8 0 -0.694838 -2.840522 -1.957967 36 17 0 0.134961 3.634769 -0.228029 37 1 0 2.072945 -2.587129 -1.096018 38 35 0 1.845567 -1.622880 1.787828 39 1 0 -0.287288 -2.593836 -2.799306 40 8 0 3.185131 0.717019 -2.576818 41 6 0 3.685117 1.943806 -2.071303 42 1 0 2.825422 2.572376 -1.841540 43 1 0 4.265909 1.797540 -1.156386 44 1 0 4.305517 2.461400 -2.806175 45 1 0 3.924965 0.156248 -2.807201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512294 0.000000 3 H 2.147879 1.090370 0.000000 4 H 2.105265 1.091910 1.757628 0.000000 5 C 2.576258 1.529585 2.142150 2.135906 0.000000 6 H 2.715765 2.161640 3.041594 2.584287 1.095130 7 C 3.461903 3.298670 3.580268 4.271522 2.429619 8 H 3.141178 3.272664 3.847430 4.133442 2.475465 9 C 3.435331 3.647898 3.657063 4.728908 3.367267 10 H 3.484901 3.524230 3.214971 4.608035 3.505080 11 C 4.108320 4.735940 4.838031 5.779014 4.588405 12 C 4.369551 5.270649 5.255733 6.262534 5.521461 13 H 4.617981 5.359051 5.119580 6.363062 5.723481 14 C 3.615237 4.838751 4.963960 5.677505 5.404993 15 H 4.405035 5.671403 5.711187 6.446146 6.382231 16 C 2.365043 3.573063 3.632591 4.344071 4.438703 17 H 2.951279 3.846321 3.582822 4.642662 4.786841 18 C 2.372742 3.751672 3.966095 4.174308 4.907501 19 H 3.346356 4.602499 4.650361 4.952146 5.860010 20 H 2.739677 4.231784 4.673599 4.578116 5.226467 21 C 1.529379 2.602203 2.877718 2.784257 3.973202 22 H 2.181060 3.079165 3.527472 2.884211 4.419510 23 O 1.433795 2.430636 2.691689 3.341879 3.053073 24 H 4.397468 5.107285 5.414701 6.084329 4.799841 25 H 1.095709 2.139487 3.048237 2.461209 2.784387 26 O 3.213572 2.457064 2.597917 3.352849 1.431893 27 C 4.967946 4.679366 4.913709 5.581906 3.533589 28 H 5.484197 5.449878 5.737431 6.375443 4.407263 29 H 5.281464 4.829982 5.195496 5.583834 3.463643 30 H 5.524422 5.079840 5.092673 6.008121 3.989400 31 C 3.871432 2.508614 2.837258 2.594934 1.516740 32 H 4.697990 3.457274 3.797035 3.630624 2.151900 33 H 4.070051 2.764662 3.259523 2.406636 2.153220 34 H 4.225090 2.741376 2.638925 2.850168 2.154286 35 O 5.143481 5.422805 5.359631 6.504850 5.016697 36 Cl 2.791326 3.095403 2.732224 3.187055 4.594192 37 H 5.366551 6.319944 6.339504 7.302915 6.498692 38 Br 4.122943 5.475025 5.953744 6.171383 5.815579 39 H 5.520720 5.777156 5.540960 6.868922 5.528327 40 O 5.471268 6.299024 5.849188 7.080993 7.178809 41 C 5.552878 6.440288 6.001971 7.044853 7.553922 42 H 4.844233 5.616217 5.127693 6.144720 6.827843 43 H 5.616315 6.700259 6.424845 7.251714 7.836328 44 H 6.545989 7.342107 6.813876 7.907468 8.483060 45 H 6.265672 7.154774 6.745200 7.961993 7.965059 6 7 8 9 10 6 H 0.000000 7 C 2.505833 0.000000 8 H 2.097904 1.094419 0.000000 9 C 3.623116 1.502879 2.087867 0.000000 10 H 4.044194 2.222322 2.955788 1.080761 0.000000 11 C 4.618565 2.603405 2.758053 1.445828 2.176993 12 C 5.623950 3.920774 4.001619 2.569259 2.814518 13 H 6.023554 4.265160 4.570207 2.778132 2.598970 14 C 5.417110 4.377822 4.171864 3.260935 3.475987 15 H 6.433710 5.433990 5.256718 4.238796 4.312293 16 C 4.618025 4.064420 3.919826 3.130000 3.070299 17 H 5.184856 4.419979 4.528460 3.300230 2.886479 18 C 4.990382 5.137191 4.797750 4.478010 4.428682 19 H 6.023896 6.091081 5.827812 5.289003 5.104493 20 H 5.077488 5.382543 4.834618 4.865445 5.038490 21 C 4.174903 4.893066 4.602045 4.574431 4.429941 22 H 4.482356 5.638085 5.217628 5.502119 5.434215 23 O 3.222987 2.819435 2.656060 2.280859 2.399859 24 H 4.580453 2.757235 2.564856 2.141429 3.092258 25 H 2.479190 3.648987 3.011263 3.880110 4.193479 26 O 2.060881 1.402724 2.061606 2.352452 2.487964 27 C 3.507570 1.523157 2.142492 2.529365 3.234914 28 H 4.220429 2.172980 2.482631 2.803900 3.678211 29 H 3.279649 2.123779 2.445895 3.441075 4.119866 30 H 4.217622 2.158995 3.051675 2.804806 3.208659 31 C 2.141840 3.596643 3.786299 4.648256 4.650170 32 H 2.479361 3.645015 3.874939 4.902620 5.033153 33 H 2.475265 4.458103 4.443240 5.497722 5.525855 34 H 3.052358 4.025451 4.437577 4.850638 4.611965 35 O 5.187836 2.756545 3.328504 1.778895 2.272237 36 Cl 5.160422 5.677845 5.703751 5.212087 4.688736 37 H 6.516283 4.717107 4.743606 3.438517 3.774739 38 Br 5.445792 4.797419 4.171532 4.158639 4.772794 39 H 5.843776 3.455956 4.127034 2.271843 2.326231 40 O 7.624281 6.413071 6.664070 5.007878 4.478060 41 C 8.000921 7.195536 7.341626 5.913883 5.366335 42 H 7.340096 6.773554 6.931985 5.618223 4.996569 43 H 8.150640 7.481338 7.472002 6.247291 5.863095 44 H 8.991063 8.158917 8.366718 6.853936 6.226546 45 H 8.355509 6.998841 7.231292 5.545389 5.105695 11 12 13 14 15 11 C 0.000000 12 C 1.503283 0.000000 13 H 2.147759 1.093441 0.000000 14 C 2.518942 1.529056 2.118830 0.000000 15 H 3.435603 2.133513 2.439848 1.085427 0.000000 16 C 3.084428 2.539135 2.705783 1.518223 2.121312 17 H 3.393656 2.687294 2.392486 2.086447 2.389978 18 C 4.495364 3.943565 4.146913 2.604289 2.842083 19 H 5.225617 4.417509 4.456426 3.069479 2.919613 20 H 4.703130 4.221415 4.666402 2.767119 3.021209 21 C 5.033770 4.850815 4.965968 3.764338 4.216906 22 H 5.951002 5.807501 5.999339 4.620701 5.021379 23 O 2.750930 2.955807 3.235198 2.428357 3.344348 24 H 1.084407 2.182695 3.076273 2.893136 3.830648 25 H 4.384973 4.761019 5.222223 3.918837 4.746134 26 O 3.719988 4.818457 4.940801 5.092891 6.096305 27 C 3.306587 4.782865 5.137170 5.534902 6.571081 28 H 3.081757 4.574620 5.071930 5.438592 6.443520 29 H 4.260748 5.735585 6.137933 6.336402 7.402185 30 H 3.691865 5.080568 5.226769 6.002355 6.981182 31 C 5.965277 6.944680 7.052145 6.885947 7.839988 32 H 6.197492 7.343553 7.506039 7.441933 8.448399 33 H 6.740549 7.642974 7.797184 7.395823 8.317515 34 H 6.250970 7.134541 7.073721 7.146138 8.039053 35 O 1.465018 2.542628 2.732507 3.855552 4.655362 36 Cl 5.871744 5.573024 5.324350 4.724460 5.000171 37 H 2.125015 1.088349 1.765607 2.159161 2.422696 38 Br 3.260386 2.882778 3.840583 1.966980 2.475037 39 H 2.022321 2.578565 2.391809 4.001838 4.642987 40 O 4.659842 3.381916 2.619809 3.264120 2.734876 41 C 5.684800 4.437181 3.833457 3.867338 3.216505 42 H 5.640261 4.594395 4.002865 3.930459 3.524983 43 H 5.858341 4.539302 4.173455 3.692956 2.864423 44 H 6.647788 5.384717 4.685439 4.926719 4.226660 45 H 4.986955 3.597394 2.899244 3.614711 2.919379 16 17 18 19 20 16 C 0.000000 17 H 1.095176 0.000000 18 C 1.519305 2.150160 0.000000 19 H 2.185993 2.409738 1.085856 0.000000 20 H 2.160547 3.043644 1.090384 1.770700 0.000000 21 C 2.360988 2.783551 1.519378 2.191515 2.133380 22 H 3.333420 3.831952 2.195630 2.706263 2.418732 23 O 1.426964 2.054664 2.334329 3.276165 2.776477 24 H 3.616873 4.168140 4.846145 5.659702 4.813751 25 H 2.952972 3.773146 2.761820 3.805025 2.687334 26 O 4.370400 4.566465 5.247609 6.162988 5.652488 27 C 5.462937 5.770696 6.609377 7.553182 6.797800 28 H 5.660178 6.041258 6.859108 7.790321 6.938866 29 H 6.156111 6.542193 7.150371 8.147990 7.268870 30 H 5.891075 6.006405 7.129034 8.000466 7.452266 31 C 5.844931 6.075427 6.214872 7.103815 6.577121 32 H 6.555818 6.820794 7.049339 7.984526 7.344130 33 H 6.272323 6.577324 6.390548 7.261969 6.676161 34 H 6.021688 6.056786 6.441160 7.226831 6.962114 35 O 4.312367 4.363571 5.783860 6.470136 6.101212 36 Cl 3.237439 2.996443 2.733023 2.807303 3.667907 37 H 3.471164 3.640711 4.749452 5.132247 4.886028 38 Br 2.904820 3.840874 3.340379 3.982172 2.795243 39 H 4.440845 4.260873 5.956517 6.512527 6.400578 40 O 3.335445 2.524872 4.105488 3.742941 4.863675 41 C 3.607339 2.856004 3.839239 3.143726 4.635532 42 H 3.245519 2.424073 3.330657 2.670923 4.275256 43 H 3.604824 3.152807 3.567324 2.747459 4.164993 44 H 4.682984 3.873166 4.859079 4.080634 5.660031 45 H 4.018136 3.342769 4.794632 4.401746 5.427621 21 22 23 24 25 21 C 0.000000 22 H 1.083662 0.000000 23 O 2.346682 3.268132 0.000000 24 H 5.409227 6.205602 3.188443 0.000000 25 H 2.114744 2.341646 2.049082 4.404601 0.000000 26 O 4.622282 5.308391 3.029933 4.059471 3.593656 27 C 6.414459 7.136758 4.304392 3.261116 5.057915 28 H 6.881267 7.612829 4.656341 2.785951 5.475628 29 H 6.792547 7.391578 4.880725 4.080482 5.229588 30 H 6.907331 7.702293 4.805601 3.889741 5.788871 31 C 5.082996 5.378911 4.506087 6.193552 4.070029 32 H 6.020379 6.335451 5.162164 6.326808 4.781051 33 H 5.122764 5.197250 4.985525 6.902310 4.118499 34 H 5.273279 5.652153 4.786190 6.646464 4.663898 35 O 6.167320 7.124769 3.857002 2.063190 5.511336 36 Cl 1.808936 2.344613 3.373461 6.501923 3.687456 37 H 5.801097 6.711116 3.976083 2.471860 5.652352 38 Br 4.430625 4.960179 3.292808 2.913128 3.875441 39 H 6.390084 7.408312 4.194365 2.838828 6.034026 40 O 5.060282 6.005766 4.485618 5.515614 6.246529 41 C 4.761769 5.557760 4.875102 6.471129 6.325518 42 H 3.970563 4.761276 4.369265 6.450013 5.695637 43 H 4.715605 5.391130 4.992757 6.500040 6.238241 44 H 5.691888 6.439528 5.911978 7.471975 7.355202 45 H 5.880935 6.801316 5.199558 5.779999 6.969135 26 27 28 29 30 26 O 0.000000 27 C 2.396527 0.000000 28 H 3.346092 1.088085 0.000000 29 H 2.623716 1.087807 1.769467 0.000000 30 H 2.658896 1.088375 1.772405 1.774493 0.000000 31 C 2.360586 4.308670 5.307335 3.970062 4.565372 32 H 2.579450 3.966622 4.969987 3.407745 4.198055 33 H 3.318895 5.235842 6.179686 4.816154 5.590670 34 H 2.640267 4.732797 5.785207 4.539108 4.757811 35 O 3.818942 2.861892 2.598224 3.940569 2.863471 36 Cl 5.104868 7.158934 7.764518 7.596947 7.406197 37 H 5.749675 5.362526 4.951662 6.330115 5.660060 38 Br 5.719203 5.803228 5.506743 6.408884 6.545619 39 H 4.301305 3.629890 3.478468 4.717082 3.407078 40 O 6.707574 7.509044 7.596577 8.446193 7.541821 41 C 7.330043 8.440041 8.608616 9.296761 8.541983 42 H 6.725947 8.099257 8.393944 8.884165 8.204163 43 H 7.718373 8.760459 8.852627 9.586672 8.984812 44 H 8.235057 9.368162 9.551763 10.244060 9.393275 45 H 7.423760 7.996665 7.970923 8.974643 8.024373 31 32 33 34 35 31 C 0.000000 32 H 1.088733 0.000000 33 H 1.089332 1.770138 0.000000 34 H 1.091016 1.771005 1.768593 0.000000 35 O 6.178474 6.237316 7.101431 6.341313 0.000000 36 Cl 5.391237 6.420035 5.479457 5.211473 6.753565 37 H 7.927770 8.259553 8.634799 8.153700 2.909946 38 Br 7.324402 7.764912 7.694570 7.846576 4.686928 39 H 6.640091 6.766865 7.587658 6.657281 0.966852 40 O 8.404622 9.098635 8.987099 8.240498 5.300305 41 C 8.730055 9.542213 9.168538 8.549859 6.487422 42 H 7.919337 8.788463 8.303809 7.697015 6.457961 43 H 9.091795 9.909302 9.458332 9.026487 6.838360 44 H 9.587890 10.415701 10.027478 9.323069 7.337124 45 H 9.229680 9.878084 9.837897 9.095299 5.571751 36 37 38 39 40 36 Cl 0.000000 37 H 6.574283 0.000000 38 Br 5.884957 3.049270 0.000000 39 H 6.751687 2.910658 5.151080 0.000000 40 O 4.830487 3.787759 5.130273 4.803015 0.000000 41 C 4.342882 4.907102 5.567592 6.074552 1.417934 42 H 3.312201 5.267116 5.633170 6.107047 2.027899 43 H 4.615407 4.902863 5.121106 6.535669 2.086441 44 H 5.041544 5.778984 6.620994 6.830030 2.085841 45 H 5.754682 3.726156 5.348222 5.030516 0.956502 41 42 43 44 45 41 C 0.000000 42 H 1.089480 0.000000 43 H 1.093520 1.773361 0.000000 44 H 1.092171 1.770175 1.778787 0.000000 45 H 1.947931 2.824743 2.352716 2.336354 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 0.843282 1.381759 -1.006607 2 6 0 2.162128 1.846443 -0.430632 3 1 0 2.020795 2.208899 0.587974 4 1 0 2.488222 2.695345 -1.035030 5 6 0 3.287454 0.810465 -0.426305 6 1 0 3.290042 0.262129 -1.374267 7 6 0 2.481152 -1.335471 0.378608 8 1 0 2.235722 -1.415496 -0.684930 9 6 0 1.165547 -1.309014 1.104644 10 1 0 1.032328 -0.565314 1.877436 11 6 0 0.071362 -2.212518 0.827406 12 6 0 -1.356856 -1.792705 1.036710 13 1 0 -1.467825 -1.266385 1.988700 14 6 0 -1.846848 -0.836392 -0.051125 15 1 0 -2.902568 -0.646718 0.115098 16 6 0 -1.122776 0.497929 -0.033526 17 1 0 -1.289164 0.893010 0.974262 18 6 0 -1.523409 1.541688 -1.062287 19 1 0 -2.420248 2.088083 -0.786217 20 1 0 -1.676686 1.081262 -2.038736 21 6 0 -0.280050 2.412432 -1.128403 22 1 0 -0.199286 2.996347 -2.037713 23 8 0 0.280682 0.321778 -0.221949 24 1 0 0.220435 -2.860276 -0.029405 25 1 0 1.009028 0.990645 -2.016625 26 8 0 3.148797 -0.130686 0.643895 27 6 0 3.363607 -2.514343 0.767890 28 1 0 2.874845 -3.464554 0.562606 29 1 0 4.275349 -2.453909 0.177637 30 1 0 3.616729 -2.466276 1.825330 31 6 0 4.635847 1.478144 -0.235147 32 1 0 5.426629 0.730348 -0.206792 33 1 0 4.836346 2.168224 -1.053826 34 1 0 4.651861 2.039250 0.700384 35 8 0 0.778462 -2.821940 1.956518 36 17 0 -0.292043 3.616562 0.221478 37 1 0 -1.988111 -2.678807 1.065804 38 35 0 -1.769489 -1.703465 -1.814987 39 1 0 0.352602 -2.592583 2.793681 40 8 0 -3.247181 0.576716 2.536667 41 6 0 -3.790623 1.782970 2.026610 42 1 0 -2.954455 2.445696 1.806188 43 1 0 -4.355514 1.614430 1.105589 44 1 0 -4.438894 2.274592 2.755231 45 1 0 -3.966314 -0.013464 2.758997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2519215 0.2096629 0.1596006 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 2488.2964867851 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 = 2488.2520239863 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= 1.10D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.62D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000257 -0.000055 -0.000677 Ang= 0.08 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= 25264812. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 2866. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 2549 449. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2890. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2549 449. Error on total polarization charges = 0.01631 SCF Done: E(RwB97XD) = -3883.72108394 A.U. after 9 cycles NFock= 9 Conv=0.64D-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 0.000004626 0.000013157 0.000008855 2 6 0.000010251 -0.000024019 0.000013440 3 1 -0.000004324 0.000015988 -0.000031468 4 1 -0.000015722 0.000030892 0.000034580 5 6 -0.000007778 -0.000008623 0.000020638 6 1 -0.000000616 0.000004686 -0.000003311 7 6 -0.000010321 -0.000006295 0.000005102 8 1 -0.000001283 0.000000386 0.000001259 9 6 -0.000007265 0.000023636 -0.000018261 10 1 -0.000001793 0.000004378 0.000001134 11 6 0.000014097 -0.000010347 0.000001533 12 6 0.000000003 0.000008208 -0.000002477 13 1 0.000005342 0.000004137 0.000000138 14 6 0.000001362 0.000014226 -0.000005513 15 1 -0.000009752 0.000004436 0.000010280 16 6 0.000014462 -0.000007177 -0.000001131 17 1 0.000000886 0.000001530 -0.000000693 18 6 0.000003845 -0.000005863 0.000008118 19 1 -0.000011019 -0.000002430 0.000005220 20 1 -0.000001165 -0.000000513 -0.000005971 21 6 -0.000004597 0.000009650 0.000005492 22 1 -0.000000778 0.000001576 -0.000002826 23 8 0.000000685 -0.000037657 -0.000026150 24 1 0.000005507 -0.000003201 0.000003676 25 1 -0.000000390 -0.000007386 0.000023162 26 8 0.000000420 -0.000013508 0.000005922 27 6 0.000012258 -0.000008455 0.000003568 28 1 -0.000001616 0.000006972 -0.000003116 29 1 0.000000542 -0.000002422 0.000006824 30 1 0.000004309 -0.000003529 0.000004051 31 6 0.000017419 -0.000007401 0.000005888 32 1 -0.000003985 -0.000010918 0.000005800 33 1 0.000000016 0.000000919 0.000012650 34 1 -0.000001066 -0.000007859 0.000015433 35 8 -0.000016486 -0.000009598 0.000021450 36 17 -0.000006964 -0.000000989 0.000009709 37 1 -0.000004329 0.000009213 -0.000004185 38 35 0.000017327 0.000006825 -0.000038698 39 1 0.000006888 0.000008943 -0.000034238 40 8 -0.000286594 0.000149477 0.000047950 41 6 -0.000075585 0.000128724 0.000081114 42 1 0.000173086 -0.000122590 -0.000053538 43 1 -0.000055596 0.000023971 -0.000120748 44 1 -0.000016251 0.000040670 0.000042276 45 1 0.000251944 -0.000211820 -0.000052941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286594 RMS 0.000049692 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 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02927 0.00008 0.00014 0.00030 0.00061 Eigenvalues --- 0.00076 0.00088 0.00117 0.00148 0.00193 Eigenvalues --- 0.00227 0.00270 0.00286 0.00309 0.00458 Eigenvalues --- 0.00520 0.00689 0.00744 0.00788 0.00961 Eigenvalues --- 0.01066 0.01193 0.01512 0.01613 0.01890 Eigenvalues --- 0.02002 0.02050 0.02275 0.02541 0.02625 Eigenvalues --- 0.02819 0.03297 0.03493 0.03630 0.03941 Eigenvalues --- 0.04227 0.04628 0.04941 0.04977 0.05022 Eigenvalues --- 0.05229 0.05287 0.05515 0.05744 0.05922 Eigenvalues --- 0.06052 0.06227 0.06296 0.06457 0.06792 Eigenvalues --- 0.07077 0.07276 0.07664 0.08285 0.08797 Eigenvalues --- 0.09358 0.09435 0.09530 0.09669 0.09778 Eigenvalues --- 0.09994 0.10717 0.11239 0.11421 0.11627 Eigenvalues --- 0.12650 0.13113 0.13161 0.13371 0.13660 Eigenvalues --- 0.13949 0.14826 0.15489 0.16155 0.16822 Eigenvalues --- 0.17682 0.18393 0.18789 0.19060 0.19314 Eigenvalues --- 0.20867 0.21980 0.24357 0.25140 0.25779 Eigenvalues --- 0.28019 0.31273 0.32777 0.34837 0.36112 Eigenvalues --- 0.37256 0.40154 0.43374 0.45854 0.48296 Eigenvalues --- 0.51206 0.52384 0.56118 0.59091 0.60534 Eigenvalues --- 0.63167 0.65620 0.67471 0.69657 0.72569 Eigenvalues --- 0.73166 0.74190 0.74899 0.76779 0.77573 Eigenvalues --- 0.80357 0.81781 0.82488 0.83425 0.84738 Eigenvalues --- 0.85075 0.86425 0.86799 0.87159 0.87783 Eigenvalues --- 0.88743 0.89184 0.89868 0.92572 0.93310 Eigenvalues --- 0.94311 1.07382 1.11117 1.15093 Eigenvectors required to have negative eigenvalues: Y9 Z9 Y35 X35 X39 1 0.43490 0.41562 -0.38563 0.37781 0.18662 Z11 Y7 Z8 Z7 X27 1 -0.17742 0.13683 0.13586 0.11182 0.11159 RFO step: Lambda0=5.310711315D-10 Lambda=-2.96942900D-06. Linear search not attempted -- option 19 set. TrRot= -0.000516 0.000075 0.000521 -0.772316 -0.000382 0.772156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.69512 0.00000 0.00000 0.00275 0.00212 -1.69299 Y1 2.56173 0.00001 0.00000 0.00065 0.00150 2.56323 Z1 1.90804 0.00001 0.00000 -0.00018 -0.00080 1.90724 X2 -4.23180 0.00001 0.00000 -0.00076 -0.00098 -4.23278 Y2 3.33987 -0.00002 0.00000 0.00176 0.00274 3.34261 Z2 0.84650 0.00001 0.00000 0.00892 0.00740 0.85390 X3 -4.01252 0.00000 0.00000 -0.00663 -0.00620 -4.01872 Y3 4.03600 0.00002 0.00000 0.01062 0.01105 4.04705 Z3 -1.08041 -0.00003 0.00000 0.01094 0.00929 -1.07113 X4 -4.89982 -0.00002 0.00000 -0.00067 -0.00095 -4.90077 Y4 4.91747 0.00003 0.00000 -0.00403 -0.00264 4.91483 Z4 1.99654 0.00003 0.00000 0.01793 0.01580 2.01234 X5 -6.27819 -0.00001 0.00000 0.00304 0.00250 -6.27569 Y5 1.29853 -0.00001 0.00000 -0.00199 -0.00068 1.29784 Z5 0.85863 0.00002 0.00000 0.00539 0.00385 0.86248 X6 -6.22283 0.00000 0.00000 0.00750 0.00630 -6.21653 Y6 0.26199 0.00000 0.00000 -0.00767 -0.00590 0.25609 Z6 2.64898 0.00000 0.00000 0.00208 0.00083 2.64981 X7 -4.60926 -0.00001 0.00000 -0.00036 -0.00112 -4.61038 Y7 -2.69158 -0.00001 0.00000 0.00084 0.00147 -2.69011 Z7 -0.68212 0.00001 0.00000 -0.00583 -0.00585 -0.68797 X8 -4.11878 0.00000 0.00000 -0.00361 -0.00493 -4.12372 Y8 -2.82518 0.00000 0.00000 -0.00634 -0.00526 -2.83043 Z8 1.32258 0.00000 0.00000 -0.00549 -0.00535 1.31723 X9 -2.14161 -0.00001 0.00000 0.00153 0.00117 -2.14044 Y9 -2.54127 0.00002 0.00000 -0.00019 -0.00033 -2.54159 Z9 -2.07994 -0.00002 0.00000 -0.00256 -0.00195 -2.08189 X10 -1.96166 0.00000 0.00000 0.00383 0.00410 -1.95755 Y10 -1.12613 0.00000 0.00000 -0.00205 -0.00260 -1.12874 Z10 -3.54150 0.00000 0.00000 -0.00407 -0.00378 -3.54529 X11 -0.00179 0.00001 0.00000 -0.00008 -0.00083 -0.00263 Y11 -4.16470 -0.00001 0.00000 -0.00142 -0.00176 -4.16646 Z11 -1.57926 0.00000 0.00000 0.00136 0.00299 -1.57627 X12 2.65891 0.00000 0.00000 0.00131 0.00081 2.65973 Y12 -3.26365 0.00001 0.00000 -0.00380 -0.00469 -3.26834 Z12 -2.00215 0.00000 0.00000 0.00554 0.00765 -1.99450 X13 2.80977 0.00001 0.00000 0.00552 0.00568 2.81546 Y13 -2.26048 0.00000 0.00000 -0.00592 -0.00731 -2.26779 Z13 -3.80229 0.00000 0.00000 0.00478 0.00667 -3.79562 X14 3.53317 0.00000 0.00000 -0.00147 -0.00223 3.53095 Y14 -1.42193 0.00001 0.00000 -0.00228 -0.00276 -1.42469 Z14 0.04551 -0.00001 0.00000 0.00516 0.00702 0.05254 X15 5.50884 -0.00001 0.00000 -0.00010 -0.00069 5.50815 Y15 -0.98368 0.00000 0.00000 -0.00483 -0.00571 -0.98939 Z15 -0.28905 0.00001 0.00000 0.00994 0.01223 -0.27682 X16 2.06469 0.00001 0.00000 0.00170 0.00134 2.06603 Y16 1.04273 -0.00001 0.00000 -0.00045 -0.00069 1.04204 Z16 0.02894 0.00000 0.00000 -0.00186 -0.00105 0.02789 X17 2.32902 0.00000 0.00000 0.00690 0.00719 2.33620 Y17 1.80235 0.00000 0.00000 -0.00361 -0.00441 1.79794 Z17 -1.87796 0.00000 0.00000 -0.00241 -0.00173 -1.87969 X18 2.76244 0.00000 0.00000 0.00189 0.00132 2.76376 Y18 3.04286 -0.00001 0.00000 0.00073 0.00089 3.04374 Z18 1.96690 0.00001 0.00000 -0.00294 -0.00247 1.96443 X19 4.40895 -0.00001 0.00000 0.00164 0.00139 4.41034 Y19 4.14276 0.00000 0.00000 0.00020 -0.00005 4.14270 Z19 1.42854 0.00001 0.00000 -0.00468 -0.00406 1.42449 X20 3.10600 0.00000 0.00000 0.00308 0.00187 3.10787 Y20 2.18409 0.00000 0.00000 0.00193 0.00252 2.18661 Z20 3.80817 -0.00001 0.00000 -0.00264 -0.00185 3.80631 X21 0.35024 0.00000 0.00000 0.00222 0.00185 0.35209 Y21 4.59279 0.00001 0.00000 0.00093 0.00151 4.59430 Z21 2.11791 0.00001 0.00000 -0.00212 -0.00273 2.11519 X22 0.17151 0.00000 0.00000 0.00325 0.00260 0.17411 Y22 5.68830 0.00000 0.00000 0.00175 0.00282 5.69112 Z22 3.83881 0.00000 0.00000 -0.00253 -0.00348 3.83533 X23 -0.56813 0.00000 0.00000 -0.00030 -0.00083 -0.56896 Y23 0.60366 -0.00004 0.00000 0.00444 0.00471 0.60837 Z23 0.41233 -0.00003 0.00000 -0.00785 -0.00764 0.40469 X24 -0.21729 0.00001 0.00000 -0.00354 -0.00493 -0.22222 Y24 -5.39996 0.00000 0.00000 0.00042 0.00054 -5.39942 Z24 0.04156 0.00000 0.00000 0.00234 0.00423 0.04579 X25 -1.95849 0.00000 0.00000 0.00870 0.00743 -1.95106 Y25 1.80965 -0.00001 0.00000 -0.00311 -0.00170 1.80795 Z25 3.81915 0.00002 0.00000 -0.00051 -0.00100 3.81815 X26 -5.96629 0.00000 0.00000 0.00502 0.00475 -5.96154 Y26 -0.46698 -0.00001 0.00000 0.00520 0.00591 -0.46106 Z26 -1.16808 0.00001 0.00000 -0.00097 -0.00196 -1.17004 X27 -6.19387 0.00001 0.00000 -0.00404 -0.00496 -6.19884 Y27 -4.98396 -0.00001 0.00000 0.00640 0.00709 -4.97687 Z27 -1.40246 0.00000 0.00000 -0.01580 -0.01565 -1.41811 X28 -5.19505 0.00000 0.00000 -0.00899 -0.01030 -5.20535 Y28 -6.74135 0.00001 0.00000 0.00299 0.00362 -6.73773 Z28 -1.02590 0.00000 0.00000 -0.01877 -0.01788 -1.04378 X29 -7.90825 0.00000 0.00000 -0.00642 -0.00764 -7.91589 Y29 -4.93948 0.00000 0.00000 0.00726 0.00853 -4.93096 Z29 -0.26902 0.00001 0.00000 -0.01947 -0.01980 -0.28882 X30 -6.69633 0.00000 0.00000 0.00052 0.00016 -6.69618 Y30 -4.91129 0.00000 0.00000 0.01340 0.01363 -4.89765 Z30 -3.39554 0.00000 0.00000 -0.01673 -0.01674 -3.41228 X31 -8.87842 0.00002 0.00000 0.00022 -0.00005 -8.87847 Y31 2.45734 -0.00001 0.00000 -0.00592 -0.00429 2.45305 Z31 0.52519 0.00001 0.00000 0.01295 0.01039 0.53558 X32 -10.31545 0.00000 0.00000 0.00300 0.00250 -10.31295 Y32 0.98549 -0.00001 0.00000 -0.00873 -0.00687 0.97862 Z32 0.48585 0.00001 0.00000 0.01113 0.00857 0.49442 X33 -9.29305 0.00000 0.00000 0.00013 -0.00036 -9.29341 Y33 3.74434 0.00000 0.00000 -0.01110 -0.00899 3.73535 Z33 2.07738 0.00001 0.00000 0.01743 0.01442 2.09180 X34 -8.96963 0.00000 0.00000 -0.00465 -0.00427 -8.97390 Y34 3.51656 -0.00001 0.00000 -0.00095 0.00023 3.51679 Z34 -1.24128 0.00002 0.00000 0.01606 0.01319 -1.22809 X35 -1.31305 -0.00002 0.00000 0.00335 0.00298 -1.31007 Y35 -5.36781 -0.00001 0.00000 -0.00317 -0.00387 -5.37168 Z35 -3.70002 0.00002 0.00000 0.00066 0.00226 -3.69776 X36 0.25504 -0.00001 0.00000 0.00018 0.00088 0.25592 Y36 6.86872 0.00000 0.00000 -0.00073 -0.00081 6.86791 Z36 -0.43091 0.00001 0.00000 -0.00347 -0.00470 -0.43562 X37 3.91730 0.00000 0.00000 0.00015 -0.00058 3.91672 Y37 -4.88897 0.00001 0.00000 -0.00489 -0.00599 -4.89495 Z37 -2.07117 0.00000 0.00000 0.00974 0.01263 -2.05854 X38 3.48762 0.00002 0.00000 -0.01231 -0.01424 3.47338 Y38 -3.06680 0.00001 0.00000 0.00223 0.00265 -3.06415 Z38 3.37851 -0.00004 0.00000 0.00738 0.00967 3.38817 X39 -0.54290 0.00001 0.00000 0.00535 0.00550 -0.53740 Y39 -4.90164 0.00001 0.00000 -0.00449 -0.00573 -4.90737 Z39 -5.28992 -0.00003 0.00000 0.00132 0.00300 -5.28692 X40 6.01902 -0.00029 0.00000 0.01720 0.01823 6.03725 Y40 1.35497 0.00015 0.00000 -0.01325 -0.01543 1.33954 Z40 -4.86948 0.00005 0.00000 0.00697 0.00878 -4.86070 X41 6.96386 -0.00008 0.00000 -0.00798 -0.00683 6.95703 Y41 3.67326 0.00013 0.00000 0.00826 0.00618 3.67944 Z41 -3.91420 0.00008 0.00000 -0.01638 -0.01494 -3.92913 X42 5.33927 0.00017 0.00000 -0.02033 -0.01911 5.32017 Y42 4.86109 -0.00012 0.00000 -0.00513 -0.00684 4.85425 Z42 -3.48001 -0.00005 0.00000 -0.02917 -0.02849 -3.50849 X43 8.06140 -0.00006 0.00000 -0.00537 -0.00474 8.05666 Y43 3.39686 0.00002 0.00000 0.03790 0.03611 3.43296 Z43 -2.18525 -0.00012 0.00000 -0.01344 -0.01163 -2.19689 X44 8.13625 -0.00002 0.00000 -0.01853 -0.01685 8.11940 Y44 4.65137 0.00004 0.00000 0.00788 0.00524 4.65661 Z44 -5.30290 0.00004 0.00000 -0.02533 -0.02383 -5.32673 X45 7.41711 0.00025 0.00000 0.02997 0.03094 7.44805 Y45 0.29527 -0.00021 0.00000 -0.01111 -0.01363 0.28164 Z45 -5.30484 -0.00005 0.00000 0.03600 0.03848 -5.26636 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.038483 0.001800 NO RMS Displacement 0.009410 0.001200 NO Predicted change in Energy=-8.774257D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895893 1.356405 1.009268 2 6 0 -2.239890 1.768832 0.451863 3 1 0 -2.126616 2.141608 -0.566816 4 1 0 -2.593375 2.600818 1.064886 5 6 0 -3.320953 0.686789 0.456403 6 1 0 -3.289645 0.135520 1.402220 7 6 0 -2.439708 -1.423544 -0.364060 8 1 0 -2.182177 -1.497802 0.697050 9 6 0 -1.132671 -1.344953 -1.101686 10 1 0 -1.035892 -0.597301 -1.876086 11 6 0 -0.001391 -2.204798 -0.834128 12 6 0 1.407468 -1.729528 -1.055444 13 1 0 1.489876 -1.200060 -2.008555 14 6 0 1.868497 -0.753916 0.027802 15 1 0 2.914785 -0.523565 -0.146487 16 6 0 1.093294 0.551424 0.014757 17 1 0 1.236266 0.951431 -0.994689 18 6 0 1.462521 1.610679 1.039531 19 1 0 2.333851 2.192224 0.753806 20 1 0 1.644614 1.157106 2.014214 21 6 0 0.186318 2.431201 1.119308 22 1 0 0.092133 3.011611 2.029572 23 8 0 -0.301082 0.321938 0.214151 24 1 0 -0.117593 -2.857249 0.024231 25 1 0 -1.032454 0.956724 2.020479 26 8 0 -3.154714 -0.243983 -0.619157 27 6 0 -3.280282 -2.633644 -0.750430 28 1 0 -2.754551 -3.565453 -0.552342 29 1 0 -4.188910 -2.609349 -0.152838 30 1 0 -3.543465 -2.591727 -1.805703 31 6 0 -4.698285 1.298100 0.283418 32 1 0 -5.457377 0.517865 0.261634 33 1 0 -4.917861 1.976664 1.106933 34 1 0 -4.748782 1.861007 -0.649875 35 8 0 -0.693259 -2.842572 -1.956773 36 17 0 0.135426 3.634340 -0.230518 37 1 0 2.072638 -2.590299 -1.089332 38 35 0 1.838032 -1.621477 1.792943 39 1 0 -0.284378 -2.596870 -2.797719 40 8 0 3.194777 0.708853 -2.572172 41 6 0 3.681502 1.947075 -2.079209 42 1 0 2.815311 2.568759 -1.856613 43 1 0 4.263401 1.816646 -1.162542 44 1 0 4.296602 2.464172 -2.818786 45 1 0 3.941339 0.149037 -2.786837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512324 0.000000 3 H 2.148317 1.090641 0.000000 4 H 2.105494 1.092222 1.758178 0.000000 5 C 2.575842 1.529554 2.142408 2.136148 0.000000 6 H 2.715699 2.161684 3.042060 2.583850 1.095194 7 C 3.463743 3.301049 3.584612 4.273288 2.429662 8 H 3.146189 3.276331 3.853017 4.135586 2.475310 9 C 3.436499 3.651726 3.664712 4.732526 3.368114 10 H 3.487382 3.530941 3.225754 4.615521 3.508688 11 C 4.108577 4.738606 4.845542 5.780881 4.587617 12 C 4.369381 5.273871 5.264428 6.265337 5.521071 13 H 4.618946 5.364619 5.130728 6.369118 5.725408 14 C 3.613665 4.839723 4.969764 5.677859 5.402750 15 H 4.403558 5.673075 5.718002 6.447405 6.380663 16 C 2.365145 3.575369 3.637958 4.346760 4.438350 17 H 2.953972 3.852832 3.592850 4.650643 4.789984 18 C 2.372275 3.752095 3.967889 4.175083 4.906652 19 H 3.345907 4.603209 4.652136 4.953915 5.859316 20 H 2.739308 4.231373 4.674734 4.576689 5.225402 21 C 1.529207 2.602057 2.876898 2.785396 3.972828 22 H 2.181037 3.077660 3.524341 2.882937 4.419141 23 O 1.433922 2.430841 2.693266 3.342403 3.051463 24 H 4.396695 5.107606 5.419786 6.083005 4.796717 25 H 1.095875 2.139621 3.048809 2.460220 2.785036 26 O 3.211742 2.456708 2.598224 3.353207 1.432062 27 C 4.970145 4.680782 4.916064 5.582724 3.533182 28 H 5.487980 5.452330 5.741520 6.376857 4.406806 29 H 5.284095 4.830406 5.195770 5.583406 3.462521 30 H 5.524622 5.080392 5.093796 6.008783 3.989399 31 C 3.871492 2.508719 2.836879 2.595845 1.516796 32 H 4.697792 3.457360 3.796952 3.631311 2.151925 33 H 4.070687 2.764750 3.258786 2.407191 2.153389 34 H 4.225179 2.741690 2.638445 2.851930 2.154376 35 O 5.144887 5.427581 5.369221 6.509328 5.018424 36 Cl 2.790999 3.096431 2.730967 3.192585 4.594178 37 H 5.365889 6.322594 6.348046 7.304795 6.497647 38 Br 4.117800 5.470114 5.953798 6.164026 5.807715 39 H 5.522271 5.783006 5.551931 6.875110 5.531050 40 O 5.475364 6.309036 5.864423 7.092984 7.185227 41 C 5.553389 6.442125 6.004949 7.048886 7.553279 42 H 4.843150 5.614623 5.125298 6.147363 6.822432 43 H 5.616662 6.700849 6.425948 7.252016 7.837090 44 H 6.545468 7.342096 6.814188 7.910333 8.480159 45 H 6.266335 7.163833 6.761576 7.971793 7.971741 6 7 8 9 10 6 H 0.000000 7 C 2.504560 0.000000 8 H 2.095588 1.094436 0.000000 9 C 3.621310 1.502869 2.088128 0.000000 10 H 4.045210 2.222521 2.957347 1.080761 0.000000 11 C 4.614212 2.603211 2.756842 1.445931 2.177135 12 C 5.619732 3.920765 4.001310 2.569502 2.815209 13 H 6.021710 4.265670 4.570878 2.778697 2.600071 14 C 5.411705 4.377509 4.172435 3.260686 3.476318 15 H 6.428673 5.433957 5.257349 4.238983 4.313328 16 C 4.616079 4.065231 3.923463 3.130113 3.070552 17 H 5.186016 4.421650 4.532822 3.301013 2.887583 18 C 4.989060 5.138479 4.802476 4.478347 4.429229 19 H 6.022805 6.091819 5.832153 5.288784 5.104209 20 H 5.075932 5.384944 4.840226 4.866461 5.039592 21 C 4.175226 4.894431 4.607074 4.575137 4.431479 22 H 4.483514 5.640061 5.223304 5.503142 5.436069 23 O 3.221455 2.820418 2.661421 2.280678 2.398758 24 H 4.573558 2.756537 2.561892 2.141287 3.092223 25 H 2.480228 3.651310 3.016293 3.880164 4.195024 26 O 2.061115 1.402738 2.061623 2.352366 2.488797 27 C 3.507457 1.523216 2.142702 2.529099 3.232814 28 H 4.219460 2.173097 2.482695 2.804086 3.676413 29 H 3.280425 2.123784 2.446391 3.440874 4.118185 30 H 4.218183 2.158996 3.051811 2.803928 3.204779 31 C 2.141864 3.595518 3.784040 4.649500 4.655011 32 H 2.479151 3.642375 3.870328 4.902226 5.036167 33 H 2.475499 4.457183 4.441158 5.498982 5.531128 34 H 3.052456 4.025145 4.436583 4.853718 4.618704 35 O 5.185854 2.756892 3.326869 1.779640 2.272696 36 Cl 5.161268 5.677265 5.707061 5.211560 4.688994 37 H 6.510913 4.716842 4.742168 3.438756 3.775444 38 Br 5.434407 4.794882 4.168736 4.156972 4.771808 39 H 5.842694 3.456130 4.125894 2.272317 2.326469 40 O 7.627072 6.416408 6.668491 5.010713 4.482090 41 C 7.999936 7.195278 7.345578 5.913481 5.363667 42 H 7.335607 6.766197 6.930584 5.610134 4.985587 43 H 8.151852 7.487862 7.482588 6.254358 5.866753 44 H 8.988363 8.155850 8.368567 6.850902 6.220675 45 H 8.356764 7.004329 7.235122 5.551334 5.114618 11 12 13 14 15 11 C 0.000000 12 C 1.503245 0.000000 13 H 2.147709 1.093412 0.000000 14 C 2.518821 1.528983 2.118761 0.000000 15 H 3.435619 2.133672 2.440350 1.085430 0.000000 16 C 3.084753 2.539051 2.705322 1.518229 2.121186 17 H 3.394018 2.687107 2.391894 2.086482 2.390080 18 C 4.495720 3.943214 4.146304 2.603790 2.840899 19 H 5.225772 4.417207 4.455393 3.069752 2.919507 20 H 4.703699 4.220390 4.665067 2.765495 3.017717 21 C 5.034246 4.851023 4.966775 3.763785 4.216327 22 H 5.951508 5.807394 5.999861 4.619712 5.019967 23 O 2.751926 2.956269 3.234877 2.428838 3.344657 24 H 1.084424 2.182490 3.076109 2.892849 3.830214 25 H 4.382589 4.757150 5.219865 3.913127 4.740010 26 O 3.719469 4.817747 4.941328 5.090307 6.094292 27 C 3.307876 4.783875 5.137359 5.536149 6.572370 28 H 3.083938 4.576694 5.072553 5.441863 6.446640 29 H 4.261823 5.736569 6.138273 6.337779 7.403582 30 H 3.693232 5.081142 5.226127 6.002384 6.981352 31 C 5.964899 6.945452 7.056011 6.884674 7.839778 32 H 6.195270 7.342450 7.507953 7.439122 8.446552 33 H 6.739734 7.643397 7.801086 7.394271 8.317004 34 H 6.253195 7.138336 7.080749 7.147409 8.041757 35 O 1.464844 2.542501 2.732509 3.855336 4.655417 36 Cl 5.871848 5.574018 5.326103 4.725151 5.002006 37 H 2.124932 1.088359 1.765600 2.159158 2.422717 38 Br 3.259638 2.882771 3.840598 1.967058 2.475116 39 H 2.022249 2.578788 2.392035 4.001864 4.643519 40 O 4.661078 3.382402 2.620744 3.264747 2.735178 41 C 5.687880 4.442605 3.835711 3.875801 3.229138 42 H 5.636145 4.593383 3.997982 3.935434 3.535094 43 H 5.870973 4.554468 4.184340 3.709484 2.885779 44 H 6.649127 5.389211 4.686233 4.935063 4.239949 45 H 4.989863 3.598227 2.904386 3.610289 2.911641 16 17 18 19 20 16 C 0.000000 17 H 1.095184 0.000000 18 C 1.519379 2.150314 0.000000 19 H 2.185726 2.408629 1.085839 0.000000 20 H 2.160701 3.043443 1.090364 1.770633 0.000000 21 C 2.361398 2.785874 1.519314 2.191483 2.133261 22 H 3.333815 3.833997 2.195622 2.706339 2.418599 23 O 1.427132 2.054506 2.335038 3.275983 2.779112 24 H 3.617373 4.168594 4.846646 5.660303 4.814608 25 H 2.950592 3.773375 2.759496 3.803016 2.684564 26 O 4.368076 4.566261 5.244986 6.159908 5.650773 27 C 5.464279 5.771623 6.611537 7.554483 6.802032 28 H 5.663584 6.043553 6.863680 7.794145 6.945677 29 H 6.157943 6.543731 7.153256 8.150063 7.274085 30 H 5.890077 6.004793 7.128497 7.998757 7.453970 31 C 5.845691 6.080513 6.214898 7.104341 6.576314 32 H 6.555408 6.824309 7.048714 7.984294 7.342918 33 H 6.273607 6.583403 6.391226 7.263504 6.675396 34 H 6.023836 6.063582 6.441820 7.227981 6.961922 35 O 4.312529 4.363843 5.784174 6.469915 6.101787 36 Cl 3.237598 2.998968 2.733022 2.807430 3.667855 37 H 3.471102 3.640374 4.748949 5.132048 4.884490 38 Br 2.904837 3.840947 3.339981 3.983712 2.794083 39 H 4.440693 4.260717 5.956476 6.511826 6.400628 40 O 3.336648 2.526472 4.105898 3.742154 4.861982 41 C 3.609897 2.854237 3.842340 3.146782 4.639943 42 H 3.246076 2.419100 3.337005 2.681021 4.283293 43 H 3.610595 3.152827 3.568819 2.745289 4.169510 44 H 4.684950 3.870578 4.862826 4.085311 5.665629 45 H 4.015246 3.342611 4.787695 4.392583 5.416755 21 22 23 24 25 21 C 0.000000 22 H 1.083663 0.000000 23 O 2.346457 3.268748 0.000000 24 H 5.409183 6.205553 3.190136 0.000000 25 H 2.114615 2.342507 2.049556 4.400950 0.000000 26 O 4.619672 5.306286 3.026200 4.057981 3.593517 27 C 6.416065 7.139362 4.305986 3.263848 5.061759 28 H 6.884983 7.617589 4.660347 2.790616 5.480430 29 H 6.794713 7.394961 4.882862 4.082699 5.234826 30 H 6.906285 7.702227 4.804404 3.893040 5.791057 31 C 5.083501 5.378966 4.504785 6.190060 4.070901 32 H 6.020611 6.335727 5.160235 6.321475 4.781849 33 H 5.124393 5.198309 4.984960 6.897937 4.119615 34 H 5.273552 5.651353 4.785114 6.645621 4.664720 35 O 6.168355 7.125955 3.857568 2.063003 5.510738 36 Cl 1.808912 2.344711 3.370501 6.501510 3.687894 37 H 5.801013 6.710540 3.976774 2.471517 5.647467 38 Br 4.427883 4.956780 3.293213 2.912034 3.865047 39 H 6.391099 7.409423 4.194172 2.838840 6.033463 40 O 5.064024 6.008755 4.487129 5.516356 6.246868 41 C 4.762478 5.558676 4.874582 6.476041 6.325316 42 H 3.973240 4.765947 4.364421 6.448337 5.695243 43 H 4.712443 5.386743 4.996392 6.515123 6.238363 44 H 5.692461 6.440794 5.909871 7.475653 7.354572 45 H 5.879322 6.797684 5.199419 5.780552 6.964285 26 27 28 29 30 26 O 0.000000 27 C 2.396555 0.000000 28 H 3.346156 1.088073 0.000000 29 H 2.623351 1.087801 1.769499 0.000000 30 H 2.659120 1.088405 1.772412 1.774507 0.000000 31 C 2.361202 4.305599 5.303843 3.964586 4.563857 32 H 2.580401 3.961820 4.964002 3.400039 4.196010 33 H 3.319541 5.233202 6.176421 4.811436 5.589509 34 H 2.640641 4.729534 5.782123 4.532614 4.755583 35 O 3.821078 2.862098 2.596903 3.940577 2.865208 36 Cl 5.100730 7.157164 7.764828 7.595365 7.401307 37 H 5.749040 5.363813 4.953891 6.331222 5.661607 38 Br 5.713425 5.804341 5.511009 6.409836 6.546155 39 H 4.303607 3.628800 3.475863 4.716028 3.406724 40 O 6.711050 7.511153 7.598941 8.448815 7.542227 41 C 7.325731 8.438903 8.610579 9.295983 8.536725 42 H 6.714462 8.089801 8.387671 8.875515 8.189458 43 H 7.718153 8.768243 8.865156 9.594295 8.988580 44 H 8.227672 9.363493 9.550492 10.239718 9.383768 45 H 7.430159 8.002630 7.976550 8.980401 8.030984 31 32 33 34 35 31 C 0.000000 32 H 1.088790 0.000000 33 H 1.089422 1.770227 0.000000 34 H 1.091078 1.771155 1.768711 0.000000 35 O 6.180926 6.237843 7.103421 6.346566 0.000000 36 Cl 5.393228 6.421377 5.483828 5.213066 6.754040 37 H 7.927767 8.257537 8.634107 8.157145 2.909687 38 Br 7.316150 7.755301 7.685007 7.840994 4.686030 39 H 6.644304 6.769131 7.591619 6.664593 0.966822 40 O 8.414394 9.106410 8.997669 8.253655 5.301712 41 C 8.730636 9.541557 9.170683 8.551029 6.488008 42 H 7.915076 8.782398 8.302718 7.692375 6.450007 43 H 9.092387 9.910028 9.458948 9.026862 6.848912 44 H 9.586000 10.412359 10.027725 9.321318 7.335074 45 H 9.240667 9.887623 9.848202 9.111293 5.578372 36 37 38 39 40 36 Cl 0.000000 37 H 6.575445 0.000000 38 Br 5.883611 3.049781 0.000000 39 H 6.752387 2.911040 5.150747 0.000000 40 O 4.837504 3.787138 5.130831 4.804497 0.000000 41 C 4.340412 4.914882 5.579114 6.073870 1.418841 42 H 3.310805 5.268411 5.642022 6.097333 2.028613 43 H 4.605741 4.921988 5.141789 6.544862 2.087157 44 H 5.038235 5.786596 6.633637 6.826417 2.087099 45 H 5.759086 3.725255 5.341629 5.039525 0.957512 41 42 43 44 45 41 C 0.000000 42 H 1.089186 0.000000 43 H 1.093570 1.773238 0.000000 44 H 1.092113 1.769446 1.778634 0.000000 45 H 1.949665 2.826359 2.350102 2.342452 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 0.839915 1.383187 -1.005508 2 6 0 2.159474 1.850549 -0.433264 3 1 0 2.019679 2.217622 0.584190 4 1 0 2.484901 2.696877 -1.042178 5 6 0 3.284415 0.814213 -0.426156 6 1 0 3.286356 0.262761 -1.372383 7 6 0 2.482389 -1.331364 0.384096 8 1 0 2.239821 -1.415505 -0.679798 9 6 0 1.165199 -1.307475 1.107322 10 1 0 1.029037 -0.564999 1.880777 11 6 0 0.073514 -2.213257 0.827147 12 6 0 -1.356168 -1.796898 1.033061 13 1 0 -1.470897 -1.271944 1.985327 14 6 0 -1.845294 -0.840484 -0.054972 15 1 0 -2.902076 -0.653784 0.107851 16 6 0 -1.125018 0.495834 -0.033113 17 1 0 -1.295511 0.888892 0.974789 18 6 0 -1.526533 1.539582 -1.061649 19 1 0 -2.424288 2.084345 -0.785395 20 1 0 -1.678969 1.079517 -2.038377 21 6 0 -0.284615 2.412312 -1.127204 22 1 0 -0.204565 2.996742 -2.036248 23 8 0 0.279772 0.324433 -0.217211 24 1 0 0.226059 -2.859753 -0.030027 25 1 0 1.004009 0.990190 -2.015245 26 8 0 3.145076 -0.123374 0.647304 27 6 0 3.368076 -2.505872 0.779418 28 1 0 2.883601 -3.458522 0.575354 29 1 0 4.281424 -2.443559 0.191861 30 1 0 3.617695 -2.453805 1.837531 31 6 0 4.633261 1.481929 -0.237898 32 1 0 5.423737 0.733789 -0.207942 33 1 0 4.833568 2.169564 -1.058798 34 1 0 4.650148 2.045812 0.696019 35 8 0 0.778840 -2.822588 1.957191 36 17 0 -0.298427 3.615611 0.223367 37 1 0 -1.985443 -2.684503 1.059441 38 35 0 -1.759541 -1.704843 -1.819864 39 1 0 0.350924 -2.594602 2.793644 40 8 0 -3.259492 0.564335 2.530584 41 6 0 -3.791650 1.781669 2.032573 42 1 0 -2.949563 2.438846 1.819655 43 1 0 -4.357548 1.627872 1.109533 44 1 0 -4.435725 2.272344 2.765456 45 1 0 -3.984537 -0.026067 2.736901 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2517453 0.2096813 0.1596934 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 2488.2688548444 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 = 2488.2244118991 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= 1.10D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.64D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000165 0.000618 -0.000868 Ang= -0.12 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= 25230000. Iteration 1 A*A^-1 deviation from unit magnitude is 1.51D-14 for 169. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2550 1389. Iteration 1 A^-1*A deviation from unit magnitude is 1.51D-14 for 169. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2327 1250. Error on total polarization charges = 0.01631 SCF Done: E(RwB97XD) = -3883.72108071 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 -0.000023514 -0.000013776 0.000006745 2 6 -0.000013895 0.000069194 -0.000007014 3 1 -0.000016099 -0.000062240 0.000141624 4 1 0.000060326 -0.000112330 -0.000087657 5 6 -0.000008626 -0.000007086 0.000003827 6 1 0.000007001 0.000035128 -0.000054814 7 6 -0.000028475 -0.000008332 0.000010526 8 1 -0.000007275 0.000004823 -0.000015237 9 6 0.000038080 0.000021036 -0.000007659 10 1 -0.000006544 -0.000000489 0.000004644 11 6 -0.000014768 -0.000004405 0.000009358 12 6 0.000010410 -0.000001224 -0.000010975 13 1 0.000010953 0.000012917 -0.000014631 14 6 0.000002702 0.000015401 -0.000003134 15 1 -0.000003983 0.000004059 -0.000006311 16 6 -0.000014083 -0.000003842 -0.000019538 17 1 -0.000008218 -0.000009175 0.000024651 18 6 0.000004079 0.000010717 -0.000017491 19 1 0.000005596 0.000002458 -0.000003566 20 1 0.000000964 -0.000002462 0.000003126 21 6 -0.000000916 -0.000007196 0.000004354 22 1 -0.000001722 -0.000002056 0.000005003 23 8 0.000007615 0.000062740 0.000055398 24 1 0.000000793 -0.000000585 0.000000953 25 1 -0.000000512 0.000016776 -0.000059398 26 8 -0.000008145 0.000033061 0.000078744 27 6 0.000016303 -0.000007607 -0.000003269 28 1 -0.000002248 0.000013004 -0.000002355 29 1 -0.000006056 0.000001447 0.000011970 30 1 0.000006455 -0.000004771 0.000018693 31 6 0.000005516 -0.000012965 -0.000005792 32 1 0.000013646 0.000019464 -0.000003120 33 1 0.000019921 -0.000036881 -0.000027284 34 1 -0.000004079 -0.000032798 0.000050569 35 8 -0.000040489 -0.000027281 0.000020534 36 17 -0.000004925 -0.000003196 0.000010841 37 1 -0.000008972 0.000013074 -0.000006564 38 35 0.000017552 0.000007773 -0.000042147 39 1 0.000030069 0.000021214 -0.000046165 40 8 0.000619260 0.000060945 0.000016595 41 6 0.000008469 -0.000386207 0.000025486 42 1 -0.000026669 -0.000097661 0.000011081 43 1 -0.000142497 -0.000000502 -0.000164549 44 1 0.000022831 -0.000073728 -0.000069436 45 1 -0.000515828 0.000493567 0.000163384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619260 RMS 0.000095935 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 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02927 0.00010 0.00021 0.00033 0.00064 Eigenvalues --- 0.00076 0.00086 0.00117 0.00148 0.00193 Eigenvalues --- 0.00227 0.00270 0.00286 0.00309 0.00458 Eigenvalues --- 0.00520 0.00693 0.00746 0.00790 0.00961 Eigenvalues --- 0.01066 0.01193 0.01512 0.01613 0.01890 Eigenvalues --- 0.02003 0.02050 0.02275 0.02541 0.02625 Eigenvalues --- 0.02819 0.03297 0.03493 0.03630 0.03941 Eigenvalues --- 0.04227 0.04628 0.04941 0.04978 0.05022 Eigenvalues --- 0.05230 0.05286 0.05515 0.05744 0.05921 Eigenvalues --- 0.06052 0.06227 0.06296 0.06457 0.06792 Eigenvalues --- 0.07077 0.07276 0.07664 0.08285 0.08797 Eigenvalues --- 0.09357 0.09435 0.09530 0.09669 0.09778 Eigenvalues --- 0.09995 0.10717 0.11240 0.11421 0.11627 Eigenvalues --- 0.12650 0.13114 0.13162 0.13370 0.13660 Eigenvalues --- 0.13949 0.14827 0.15491 0.16155 0.16822 Eigenvalues --- 0.17684 0.18392 0.18789 0.19060 0.19314 Eigenvalues --- 0.20867 0.21980 0.24356 0.25141 0.25779 Eigenvalues --- 0.28018 0.31274 0.32778 0.34838 0.36111 Eigenvalues --- 0.37256 0.40154 0.43374 0.45854 0.48296 Eigenvalues --- 0.51205 0.52385 0.56118 0.59091 0.60534 Eigenvalues --- 0.63169 0.65623 0.67476 0.69657 0.72569 Eigenvalues --- 0.73166 0.74189 0.74900 0.76779 0.77573 Eigenvalues --- 0.80360 0.81781 0.82491 0.83426 0.84735 Eigenvalues --- 0.85075 0.86423 0.86799 0.87159 0.87783 Eigenvalues --- 0.88743 0.89184 0.89868 0.92573 0.93310 Eigenvalues --- 0.94312 1.07382 1.11118 1.15106 Eigenvectors required to have negative eigenvalues: Y9 Z9 Y35 X35 X39 1 0.43491 0.41563 -0.38563 0.37782 0.18663 Z11 Y7 Z8 Z7 X27 1 -0.17740 0.13683 0.13588 0.11184 0.11159 RFO step: Lambda0=3.031465166D-10 Lambda=-4.64412037D-06. Linear search not attempted -- option 19 set. TrRot= 0.000043 0.000418 -0.000092 -0.459146 0.000123 0.459280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.69299 -0.00002 0.00000 -0.00249 -0.00258 -1.69557 Y1 2.56323 -0.00001 0.00000 0.00073 0.00082 2.56405 Z1 1.90724 0.00001 0.00000 0.00122 0.00145 1.90869 X2 -4.23278 -0.00001 0.00000 -0.00103 -0.00134 -4.23412 Y2 3.34261 0.00007 0.00000 -0.00109 -0.00129 3.34132 Z2 0.85390 -0.00001 0.00000 -0.00318 -0.00262 0.85128 X3 -4.01872 -0.00002 0.00000 0.00143 0.00081 -4.01791 Y3 4.04705 -0.00006 0.00000 -0.00594 -0.00601 4.04105 Z3 -1.07113 0.00014 0.00000 -0.00416 -0.00359 -1.07472 X4 -4.90077 0.00006 0.00000 -0.00157 -0.00197 -4.90274 Y4 4.91483 -0.00011 0.00000 0.00163 0.00128 4.91612 Z4 2.01234 -0.00009 0.00000 -0.00809 -0.00738 2.00496 X5 -6.27569 -0.00001 0.00000 -0.00172 -0.00176 -6.27745 Y5 1.29784 -0.00001 0.00000 -0.00037 -0.00084 1.29700 Z5 0.86248 0.00000 0.00000 -0.00118 -0.00051 0.86197 X6 -6.21653 0.00001 0.00000 -0.00211 -0.00181 -6.21833 Y6 0.25609 0.00004 0.00000 0.00149 0.00093 0.25702 Z6 2.64981 -0.00005 0.00000 -0.00025 0.00036 2.65017 X7 -4.61038 -0.00003 0.00000 0.00018 0.00050 -4.60987 Y7 -2.69011 -0.00001 0.00000 -0.00051 -0.00067 -2.69078 Z7 -0.68797 0.00001 0.00000 0.00145 0.00172 -0.68625 X8 -4.12372 -0.00001 0.00000 0.00087 0.00144 -4.12228 Y8 -2.83043 0.00000 0.00000 0.00107 0.00087 -2.82957 Z8 1.31723 -0.00002 0.00000 0.00135 0.00156 1.31879 X9 -2.14044 0.00004 0.00000 -0.00017 -0.00002 -2.14046 Y9 -2.54159 0.00002 0.00000 0.00164 0.00188 -2.53971 Z9 -2.08189 -0.00001 0.00000 0.00093 0.00094 -2.08095 X10 -1.95755 -0.00001 0.00000 -0.00125 -0.00144 -1.95900 Y10 -1.12874 0.00000 0.00000 0.00324 0.00359 -1.12515 Z10 -3.54529 0.00000 0.00000 0.00234 0.00241 -3.54288 X11 -0.00263 -0.00001 0.00000 0.00081 0.00124 -0.00139 Y11 -4.16646 0.00000 0.00000 0.00237 0.00288 -4.16359 Z11 -1.57627 0.00001 0.00000 -0.00096 -0.00128 -1.57756 X12 2.65973 0.00001 0.00000 0.00011 0.00037 2.66010 Y12 -3.26834 0.00000 0.00000 0.00412 0.00501 -3.26333 Z12 -1.99450 -0.00001 0.00000 -0.00198 -0.00254 -1.99704 X13 2.81546 0.00001 0.00000 -0.00143 -0.00150 2.81396 Y13 -2.26779 0.00001 0.00000 0.00526 0.00626 -2.26152 Z13 -3.79562 -0.00001 0.00000 -0.00152 -0.00205 -3.79767 X14 3.53095 0.00000 0.00000 0.00056 0.00080 3.53174 Y14 -1.42469 0.00002 0.00000 0.00350 0.00438 -1.42031 Z14 0.05254 0.00000 0.00000 -0.00153 -0.00209 0.05045 X15 5.50815 0.00000 0.00000 -0.00021 -0.00007 5.50808 Y15 -0.98939 0.00000 0.00000 0.00538 0.00656 -0.98284 Z15 -0.27682 -0.00001 0.00000 -0.00356 -0.00431 -0.28113 X16 2.06603 -0.00001 0.00000 -0.00179 -0.00189 2.06414 Y16 1.04204 0.00000 0.00000 0.00208 0.00277 1.04481 Z16 0.02789 -0.00002 0.00000 0.00194 0.00168 0.02956 X17 2.33620 -0.00001 0.00000 -0.00496 -0.00536 2.33084 Y17 1.79794 -0.00001 0.00000 0.00361 0.00445 1.80239 Z17 -1.87969 0.00002 0.00000 0.00210 0.00185 -1.87784 X18 2.76376 0.00000 0.00000 -0.00227 -0.00241 2.76135 Y18 3.04374 0.00001 0.00000 0.00194 0.00262 3.04636 Z18 1.96443 -0.00002 0.00000 0.00214 0.00191 1.96634 X19 4.41034 0.00001 0.00000 -0.00241 -0.00277 4.40757 Y19 4.14270 0.00000 0.00000 0.00252 0.00345 4.14615 Z19 1.42449 0.00000 0.00000 0.00282 0.00247 1.42696 X20 3.10787 0.00000 0.00000 -0.00264 -0.00247 3.10540 Y20 2.18661 0.00000 0.00000 0.00167 0.00230 2.18891 Z20 3.80631 0.00000 0.00000 0.00211 0.00180 3.80811 X21 0.35209 0.00000 0.00000 -0.00282 -0.00316 0.34893 Y21 4.59430 -0.00001 0.00000 0.00124 0.00159 4.59590 Z21 2.11519 0.00000 0.00000 0.00150 0.00162 2.11681 X22 0.17411 0.00000 0.00000 -0.00356 -0.00386 0.17025 Y22 5.69112 0.00000 0.00000 0.00129 0.00152 5.69264 Z22 3.83533 0.00001 0.00000 0.00139 0.00159 3.83693 X23 -0.56896 0.00001 0.00000 -0.00058 -0.00057 -0.56953 Y23 0.60837 0.00006 0.00000 -0.00120 -0.00088 0.60750 Z23 0.40469 0.00006 0.00000 0.00548 0.00549 0.41018 X24 -0.22222 0.00000 0.00000 0.00220 0.00297 -0.21924 Y24 -5.39942 0.00000 0.00000 0.00087 0.00126 -5.39816 Z24 0.04579 0.00000 0.00000 -0.00191 -0.00227 0.04352 X25 -1.95106 0.00000 0.00000 -0.00504 -0.00482 -1.95588 Y25 1.80795 0.00002 0.00000 0.00301 0.00296 1.81090 Z25 3.81815 -0.00006 0.00000 0.00149 0.00171 3.81986 X26 -5.96154 -0.00001 0.00000 -0.00269 -0.00271 -5.96426 Y26 -0.46106 0.00003 0.00000 -0.00245 -0.00277 -0.46383 Z26 -1.17004 0.00008 0.00000 0.00076 0.00130 -1.16874 X27 -6.19884 0.00002 0.00000 0.00252 0.00308 -6.19576 Y27 -4.97687 -0.00001 0.00000 -0.00265 -0.00299 -4.97986 Z27 -1.41811 0.00000 0.00000 0.00324 0.00356 -1.41454 X28 -5.20535 0.00000 0.00000 0.00477 0.00560 -5.19974 Y28 -6.73773 0.00001 0.00000 -0.00131 -0.00153 -6.73926 Z28 -1.04378 0.00000 0.00000 0.00361 0.00373 -1.04005 X29 -7.91589 -0.00001 0.00000 0.00298 0.00366 -7.91224 Y29 -4.93096 0.00000 0.00000 -0.00412 -0.00475 -4.93570 Z29 -0.28882 0.00001 0.00000 0.00403 0.00454 -0.28428 X30 -6.69618 0.00001 0.00000 0.00151 0.00183 -6.69435 Y30 -4.89765 0.00000 0.00000 -0.00418 -0.00447 -4.90212 Z30 -3.41228 0.00002 0.00000 0.00348 0.00386 -3.40842 X31 -8.87847 0.00001 0.00000 -0.00129 -0.00152 -8.87999 Y31 2.45305 -0.00001 0.00000 -0.00013 -0.00093 2.45212 Z31 0.53558 -0.00001 0.00000 -0.00251 -0.00149 0.53409 X32 -10.31295 0.00001 0.00000 -0.00157 -0.00160 -10.31455 Y32 0.97862 0.00002 0.00000 0.00020 -0.00079 0.97783 Z32 0.49442 0.00000 0.00000 -0.00196 -0.00086 0.49355 X33 -9.29341 0.00002 0.00000 -0.00125 -0.00148 -9.29489 Y33 3.73535 -0.00004 0.00000 0.00083 -0.00011 3.73525 Z33 2.09180 -0.00003 0.00000 -0.00343 -0.00229 2.08951 X34 -8.97390 0.00000 0.00000 -0.00075 -0.00131 -8.97521 Y34 3.51679 -0.00003 0.00000 -0.00127 -0.00199 3.51481 Z34 -1.22809 0.00005 0.00000 -0.00309 -0.00200 -1.23009 X35 -1.31007 -0.00004 0.00000 0.00029 0.00064 -1.30943 Y35 -5.37168 -0.00003 0.00000 0.00371 0.00416 -5.36753 Z35 -3.69776 0.00002 0.00000 -0.00159 -0.00183 -3.69959 X36 0.25592 0.00000 0.00000 -0.00249 -0.00342 0.25250 Y36 6.86791 0.00000 0.00000 0.00121 0.00169 6.86960 Z36 -0.43562 0.00001 0.00000 0.00147 0.00172 -0.43389 X37 3.91672 -0.00001 0.00000 0.00098 0.00145 3.91817 Y37 -4.89495 0.00001 0.00000 0.00488 0.00594 -4.88902 Z37 -2.05854 -0.00001 0.00000 -0.00366 -0.00445 -2.06299 X38 3.47338 0.00002 0.00000 0.00579 0.00661 3.47999 Y38 -3.06415 0.00001 0.00000 0.00109 0.00179 -3.06236 Z38 3.38817 -0.00004 0.00000 -0.00279 -0.00344 3.38474 X39 -0.53740 0.00003 0.00000 0.00014 0.00025 -0.53714 Y39 -4.90737 0.00002 0.00000 0.00504 0.00567 -4.90170 Z39 -5.28692 -0.00005 0.00000 -0.00140 -0.00170 -5.28862 X40 6.03725 0.00062 0.00000 -0.01022 -0.01090 6.02636 Y40 1.33954 0.00006 0.00000 0.00277 0.00426 1.34380 Z40 -4.86070 0.00002 0.00000 -0.00529 -0.00597 -4.86668 X41 6.95703 0.00001 0.00000 0.01004 0.00916 6.96619 Y41 3.67944 -0.00039 0.00000 -0.01194 -0.01038 3.66906 Z41 -3.92913 0.00003 0.00000 0.00621 0.00555 -3.92359 X42 5.32017 -0.00003 0.00000 0.02022 0.01922 5.33939 Y42 4.85425 -0.00010 0.00000 -0.00262 -0.00129 4.85296 Z42 -3.50849 0.00001 0.00000 0.01848 0.01807 -3.49042 X43 8.05666 -0.00014 0.00000 0.01242 0.01176 8.06842 Y43 3.43296 0.00000 0.00000 -0.03130 -0.02968 3.40329 Z43 -2.19689 -0.00016 0.00000 0.00107 0.00028 -2.19661 X44 8.11940 0.00002 0.00000 0.01365 0.01248 8.13189 Y44 4.65661 -0.00007 0.00000 -0.01270 -0.01090 4.64571 Z44 -5.32673 -0.00007 0.00000 0.00848 0.00775 -5.31898 X45 7.44805 -0.00052 0.00000 -0.02058 -0.02116 7.42689 Y45 0.28164 0.00049 0.00000 -0.00034 0.00136 0.28300 Z45 -5.26636 0.00016 0.00000 -0.02536 -0.02626 -5.29262 Item Value Threshold Converged? Maximum Force 0.000619 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.029677 0.001800 NO RMS Displacement 0.005823 0.001200 NO Predicted change in Energy=-2.577515D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897257 1.356839 1.010036 2 6 0 -2.240600 1.768152 0.450476 3 1 0 -2.126185 2.138429 -0.568716 4 1 0 -2.594417 2.601498 1.060982 5 6 0 -3.321882 0.686345 0.456134 6 1 0 -3.290601 0.136011 1.402410 7 6 0 -2.439440 -1.423898 -0.363150 8 1 0 -2.181417 -1.497343 0.697876 9 6 0 -1.132680 -1.343957 -1.101190 10 1 0 -1.036656 -0.595401 -1.874813 11 6 0 -0.000735 -2.203276 -0.834806 12 6 0 1.407663 -1.726879 -1.056789 13 1 0 1.489083 -1.196747 -2.009639 14 6 0 1.868919 -0.751595 0.026698 15 1 0 2.914750 -0.520095 -0.148769 16 6 0 1.092296 0.552891 0.015645 17 1 0 1.233429 0.953784 -0.993709 18 6 0 1.461244 1.612067 1.040544 19 1 0 2.332387 2.194049 0.755115 20 1 0 1.643306 1.158323 2.015166 21 6 0 0.184644 2.432043 1.120167 22 1 0 0.090091 3.012414 2.030415 23 8 0 -0.301383 0.321473 0.217056 24 1 0 -0.116019 -2.856582 0.023027 25 1 0 -1.035005 0.958289 2.021384 26 8 0 -3.156149 -0.245447 -0.618469 27 6 0 -3.278654 -2.635226 -0.748544 28 1 0 -2.751585 -3.566263 -0.550370 29 1 0 -4.186976 -2.611862 -0.150433 30 1 0 -3.542495 -2.594092 -1.803659 31 6 0 -4.699090 1.297606 0.282628 32 1 0 -5.458225 0.517448 0.261177 33 1 0 -4.918644 1.976607 1.105719 34 1 0 -4.749476 1.859956 -0.650934 35 8 0 -0.692920 -2.840372 -1.957739 36 17 0 0.133618 3.635234 -0.229607 37 1 0 2.073404 -2.587157 -1.091685 38 35 0 1.841533 -1.620531 1.791125 39 1 0 -0.284244 -2.593869 -2.798617 40 8 0 3.189010 0.711108 -2.575334 41 6 0 3.686350 1.941585 -2.076272 42 1 0 2.825484 2.568075 -1.847053 43 1 0 4.269626 1.800942 -1.162395 44 1 0 4.303208 2.458405 -2.814685 45 1 0 3.930141 0.149759 -2.800731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512235 0.000000 3 H 2.147931 1.090389 0.000000 4 H 2.105261 1.091956 1.757722 0.000000 5 C 2.575884 1.529546 2.142092 2.136084 0.000000 6 H 2.715230 2.161611 3.041526 2.584544 1.095118 7 C 3.463592 3.300107 3.581978 4.272702 2.429620 8 H 3.145292 3.275387 3.850473 4.135566 2.475397 9 C 3.436131 3.649709 3.660273 4.730568 3.367490 10 H 3.486119 3.527440 3.219750 4.611472 3.506914 11 C 4.108724 4.737212 4.841358 5.779883 4.587641 12 C 4.369639 5.272278 5.259935 6.263900 5.520977 13 H 4.618859 5.362213 5.125410 6.366345 5.724636 14 C 3.614440 4.839097 4.966651 5.677530 5.403379 15 H 4.404215 5.672108 5.714468 6.446609 6.380987 16 C 2.365051 3.574092 3.635111 4.345270 4.438109 17 H 2.952502 3.849382 3.587619 4.646409 4.787946 18 C 2.372467 3.751825 3.966916 4.174659 4.906811 19 H 3.346118 4.602869 4.651289 4.953077 5.859464 20 H 2.739371 4.231415 4.673983 4.577283 5.225556 21 C 1.529282 2.602123 2.877232 2.784852 3.972924 22 H 2.181046 3.078395 3.525793 2.883616 4.419335 23 O 1.433829 2.430623 2.692336 3.341965 3.051837 24 H 4.397435 5.107320 5.416739 6.083621 4.797653 25 H 1.095738 2.139413 3.048282 2.460544 2.784559 26 O 3.212778 2.456716 2.597338 3.352789 1.431948 27 C 4.969933 4.680271 4.914093 5.582637 3.533546 28 H 5.487288 5.451493 5.738900 6.376710 4.407149 29 H 5.283893 4.830527 5.194910 5.584164 3.463305 30 H 5.524855 5.079885 5.091933 6.008259 3.989562 31 C 3.871249 2.508737 2.837536 2.595306 1.516722 32 H 4.697637 3.457341 3.797208 3.631025 2.151858 33 H 4.069991 2.764908 3.260022 2.407181 2.153227 34 H 4.225108 2.741531 2.639311 2.850406 2.154295 35 O 5.144514 5.425247 5.363963 6.507097 5.017565 36 Cl 2.791147 3.096033 2.731690 3.190047 4.594199 37 H 5.366299 6.321203 6.343596 7.303743 6.497744 38 Br 4.120170 5.472140 5.953270 6.167357 5.810743 39 H 5.521750 5.780239 5.546157 6.872062 5.529960 40 O 5.474434 6.305041 5.857907 7.088328 7.182070 41 C 5.556679 6.445407 6.008082 7.051659 7.556721 42 H 4.846530 5.619939 5.132033 6.150862 6.829033 43 H 5.622576 6.707120 6.432165 7.259434 7.841744 44 H 6.548800 7.345690 6.817908 7.913186 8.484130 45 H 6.267596 7.160139 6.753946 7.968294 7.967869 6 7 8 9 10 6 H 0.000000 7 C 2.504993 0.000000 8 H 2.096307 1.094415 0.000000 9 C 3.621456 1.502903 2.088064 0.000000 10 H 4.044184 2.222462 2.956806 1.080763 0.000000 11 C 4.615259 2.603300 2.757323 1.445921 2.177155 12 C 5.620650 3.920860 4.001629 2.569425 2.814978 13 H 6.021935 4.265656 4.570948 2.778595 2.599837 14 C 5.413047 4.377891 4.172750 3.260770 3.475990 15 H 6.429854 5.434168 5.257636 4.238814 4.312599 16 C 4.615917 4.065014 3.922511 3.129836 3.069990 17 H 5.184302 4.420514 4.531076 3.299945 2.886105 18 C 4.988959 5.138363 4.801544 4.478118 4.428512 19 H 6.022666 6.091830 5.831301 5.288672 5.103725 20 H 5.075828 5.384522 4.839041 4.866126 5.038817 21 C 4.174776 4.894316 4.606153 4.574707 4.430225 22 H 4.482986 5.639907 5.222386 5.502735 5.434767 23 O 3.221007 2.820328 2.659663 2.280896 2.399416 24 H 4.575618 2.756810 2.562971 2.141378 3.092298 25 H 2.479311 3.651473 3.015967 3.880766 4.194556 26 O 2.060957 1.402715 2.061580 2.352482 2.488598 27 C 3.508062 1.523195 2.142624 2.529217 3.233562 28 H 4.220275 2.173065 2.482668 2.804086 3.677111 29 H 3.281100 2.123767 2.446232 3.440966 4.118752 30 H 4.218506 2.158970 3.051732 2.804195 3.206097 31 C 2.141741 3.595779 3.784553 4.648880 4.653112 32 H 2.479214 3.643030 3.871376 4.902163 5.034993 33 H 2.475145 4.457293 4.441517 5.498192 5.528890 34 H 3.052298 4.025268 4.436853 4.852731 4.616459 35 O 5.186271 2.756709 3.327407 1.779416 2.272647 36 Cl 5.160747 5.677436 5.706396 5.211095 4.687699 37 H 6.512197 4.716959 4.742755 3.438693 3.775295 38 Br 5.438321 4.796488 4.170670 4.157874 4.772207 39 H 5.842864 3.456184 4.126390 2.272308 2.326674 40 O 7.624864 6.413382 6.665782 5.007335 4.478164 41 C 8.002448 7.196289 7.345258 5.913428 5.365042 42 H 7.340329 6.771798 6.933494 5.614924 4.992442 43 H 8.155197 7.486652 7.480323 6.251323 5.865716 44 H 8.991293 8.157550 8.368774 6.851489 6.222800 45 H 8.354981 6.999269 7.232174 5.545430 5.107021 11 12 13 14 15 11 C 0.000000 12 C 1.503268 0.000000 13 H 2.147764 1.093432 0.000000 14 C 2.518962 1.529013 2.118751 0.000000 15 H 3.435666 2.133574 2.439923 1.085423 0.000000 16 C 3.084548 2.539079 2.705633 1.518206 2.121243 17 H 3.393440 2.687061 2.392124 2.086480 2.390207 18 C 4.495682 3.943379 4.146544 2.604032 2.841348 19 H 5.225684 4.417215 4.455618 3.069563 2.919372 20 H 4.703782 4.220999 4.665748 2.766351 3.019317 21 C 5.034130 4.850933 4.966424 3.764041 4.216491 22 H 5.951568 5.807558 5.999688 4.620268 5.020574 23 O 2.751574 2.956225 3.235573 2.428564 3.344485 24 H 1.084425 2.182622 3.076221 2.893261 3.830697 25 H 4.384407 4.759401 5.221527 3.916025 4.742968 26 O 3.719749 4.818211 4.941508 5.091536 6.095234 27 C 3.307382 4.783479 5.137207 5.535934 6.572044 28 H 3.083150 4.575930 5.072212 5.440994 6.445757 29 H 4.261446 5.736259 6.138146 6.337652 7.403378 30 H 3.692625 5.080742 5.226067 6.002366 6.981128 31 C 5.964845 6.945069 7.054769 6.885018 7.839688 32 H 6.195781 7.342646 7.507340 7.439925 8.446967 33 H 6.739651 7.642933 7.799654 7.394484 8.316810 34 H 6.252536 7.137259 7.078780 7.147205 8.040969 35 O 1.464920 2.542446 2.732276 3.855386 4.655249 36 Cl 5.871330 5.573122 5.324833 4.724535 5.000800 37 H 2.124948 1.088350 1.765591 2.159139 2.422746 38 Br 3.260223 2.882736 3.840524 1.966978 2.475064 39 H 2.022250 2.578408 2.391469 4.001560 4.642822 40 O 4.658062 3.379787 2.617189 3.263849 2.734831 41 C 5.684690 4.437273 3.831651 3.870240 3.220327 42 H 5.637193 4.591445 3.998285 3.930161 3.525469 43 H 5.863195 4.543952 4.175569 3.700376 2.872340 44 H 6.646436 5.384328 4.682685 4.929840 4.231594 45 H 4.985321 3.595275 2.897874 3.613230 2.917641 16 17 18 19 20 16 C 0.000000 17 H 1.095185 0.000000 18 C 1.519340 2.150214 0.000000 19 H 2.185873 2.409223 1.085847 0.000000 20 H 2.160613 3.043545 1.090375 1.770675 0.000000 21 C 2.361146 2.784541 1.519345 2.191507 2.133326 22 H 3.333612 3.832820 2.195650 2.706289 2.418752 23 O 1.427046 2.054608 2.334656 3.276094 2.777649 24 H 3.617262 4.168171 4.846846 5.660346 4.814904 25 H 2.951736 3.773142 2.760567 3.803928 2.685778 26 O 4.369065 4.565890 5.246237 6.161323 5.651670 27 C 5.463815 5.770614 6.611124 7.554248 6.801088 28 H 5.662440 6.042161 6.862509 7.793091 6.943973 29 H 6.157431 6.542609 7.152789 8.149779 7.272985 30 H 5.890217 6.004406 7.128721 7.999241 7.453629 31 C 5.845172 6.077996 6.214743 7.104120 6.576251 32 H 6.555216 6.822269 7.048734 7.984272 7.342952 33 H 6.272689 6.580408 6.390626 7.262758 6.675018 34 H 6.023209 6.060841 6.441707 7.227820 6.961899 35 O 4.312247 4.363003 5.783972 6.469734 6.101762 36 Cl 3.237291 2.997267 2.732962 2.807362 3.667868 37 H 3.471117 3.640525 4.749170 5.132025 4.885298 38 Br 2.904729 3.840858 3.340311 3.983124 2.794910 39 H 4.440386 4.259914 5.956155 6.511523 6.400540 40 O 3.336827 2.526802 4.107491 3.744971 4.864350 41 C 3.610222 2.857362 3.843726 3.148605 4.639763 42 H 3.245697 2.422554 3.333665 2.674756 4.278047 43 H 3.611209 3.156679 3.574301 2.753956 4.172219 44 H 4.685265 3.873420 4.863728 4.086257 5.665047 45 H 4.018439 3.344255 4.794705 4.401816 5.425835 21 22 23 24 25 21 C 0.000000 22 H 1.083662 0.000000 23 O 2.346558 3.268438 0.000000 24 H 5.409590 6.206223 3.189364 0.000000 25 H 2.114637 2.342083 2.049228 4.403544 0.000000 26 O 4.620899 5.307384 3.028067 4.058564 3.594031 27 C 6.415896 7.139110 4.305647 3.262910 5.061601 28 H 6.884171 7.616730 4.659069 2.789022 5.480158 29 H 6.794591 7.394720 4.882350 4.081993 5.234280 30 H 6.906689 7.702514 4.805062 3.891841 5.791189 31 C 5.083235 5.378809 4.505215 6.191059 4.069881 32 H 6.020424 6.335524 5.160753 6.322970 4.780956 33 H 5.123591 5.197633 4.984806 6.899069 4.118018 34 H 5.273483 5.651478 4.786008 6.645967 4.663859 35 O 6.167818 7.125559 3.857499 2.063132 5.511829 36 Cl 1.808912 2.344674 3.371905 6.501524 3.687638 37 H 5.801041 6.710904 3.976499 2.471588 5.650096 38 Br 4.429314 4.958729 3.292592 2.913073 3.870116 39 H 6.390345 7.408785 4.194496 2.838837 6.034391 40 O 5.064046 6.009346 4.486881 5.513902 6.247657 41 C 4.766521 5.562791 4.877103 6.472053 6.328416 42 H 3.974536 4.765981 4.368645 6.447987 5.697332 43 H 4.721806 5.397241 4.998583 6.506276 6.243846 44 H 5.696168 6.444554 5.912714 7.472032 7.357611 45 H 5.883112 6.802996 5.200223 5.777812 6.968442 26 27 28 29 30 26 O 0.000000 27 C 2.396450 0.000000 28 H 3.346062 1.088073 0.000000 29 H 2.623277 1.087810 1.769513 0.000000 30 H 2.658961 1.088381 1.772396 1.774494 0.000000 31 C 2.360859 4.306753 5.305081 3.966578 4.564605 32 H 2.579794 3.963511 4.966004 3.402657 4.197052 33 H 3.319147 5.234201 6.177555 4.813243 5.590131 34 H 2.640542 4.730698 5.783211 4.534762 4.756483 35 O 3.820311 2.861862 2.597250 3.940431 2.864344 36 Cl 5.102300 7.157623 7.764589 7.596052 7.402429 37 H 5.749415 5.363262 4.952998 6.330792 5.660855 38 Br 5.716102 5.804811 5.510463 6.410562 6.546606 39 H 4.303019 3.629188 3.476771 4.716410 3.406779 40 O 6.708604 7.507716 7.595200 8.445558 7.538766 41 C 7.329945 8.439274 8.608820 9.296881 8.538319 42 H 6.723485 8.095774 8.391375 8.881715 8.197622 43 H 7.721767 8.765123 8.858829 9.592237 8.986477 44 H 8.232630 9.364755 9.549547 10.241537 9.386424 45 H 7.425225 7.995895 7.969844 8.974309 8.022666 31 32 33 34 35 31 C 0.000000 32 H 1.088757 0.000000 33 H 1.089369 1.770182 0.000000 34 H 1.091015 1.771044 1.768631 0.000000 35 O 6.179927 6.237521 7.102451 6.344799 0.000000 36 Cl 5.392769 6.421072 5.482653 5.212843 6.753006 37 H 7.927597 8.257980 8.633960 8.156149 2.909763 38 Br 7.319210 7.758747 7.688249 7.843394 4.686731 39 H 6.642930 6.768509 7.590175 6.662387 0.966880 40 O 8.410354 9.102635 8.993648 8.248802 5.297530 41 C 8.734686 9.545422 9.174542 8.555783 6.485305 42 H 7.922679 8.790309 8.309044 7.701438 6.453117 43 H 9.098313 9.914887 9.465701 9.033785 6.841142 44 H 9.590734 10.416996 10.032161 9.326900 7.332987 45 H 9.235166 9.881897 9.843715 9.103964 5.569939 36 37 38 39 40 36 Cl 0.000000 37 H 6.574504 0.000000 38 Br 5.884165 3.049381 0.000000 39 H 6.751011 2.910698 5.150926 0.000000 40 O 4.836153 3.784752 5.130127 4.799607 0.000000 41 C 4.347474 4.907190 5.572144 6.071058 1.417915 42 H 3.316791 5.264278 5.634618 6.100946 2.027528 43 H 4.619663 4.907525 5.130828 6.536766 2.086112 44 H 5.045101 5.779139 6.626542 6.824254 2.086090 45 H 5.759584 3.722771 5.346154 5.028771 0.956656 41 42 43 44 45 41 C 0.000000 42 H 1.089093 0.000000 43 H 1.093234 1.772793 0.000000 44 H 1.092186 1.769749 1.778608 0.000000 45 H 1.948054 2.824539 2.350702 2.338636 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 0.843045 1.383022 -1.005487 2 6 0 2.162555 1.847293 -0.430855 3 1 0 2.022212 2.211262 0.587368 4 1 0 2.489177 2.695043 -1.036666 5 6 0 3.286509 0.809887 -0.425677 6 1 0 3.287735 0.260044 -1.372754 7 6 0 2.480848 -1.335286 0.381911 8 1 0 2.237584 -1.417594 -0.681947 9 6 0 1.163954 -1.309016 1.105661 10 1 0 1.029436 -0.565998 1.878886 11 6 0 0.070494 -2.212826 0.826084 12 6 0 -1.358279 -1.793803 1.033066 13 1 0 -1.471367 -1.268689 1.985463 14 6 0 -1.846573 -0.836381 -0.054496 15 1 0 -2.902729 -0.647400 0.109716 16 6 0 -1.123262 0.498287 -0.033711 17 1 0 -1.291425 0.891785 0.974411 18 6 0 -1.523345 1.543167 -1.061600 19 1 0 -2.420274 2.089225 -0.785189 20 1 0 -1.676347 1.083806 -2.038583 21 6 0 -0.279998 2.413964 -1.126460 22 1 0 -0.198959 2.998923 -2.035074 23 8 0 0.280718 0.323423 -0.220055 24 1 0 0.221339 -2.859782 -0.031046 25 1 0 1.007753 0.991731 -2.015638 26 8 0 3.146706 -0.129298 0.646173 27 6 0 3.363891 -2.512388 0.775343 28 1 0 2.876925 -3.463608 0.570534 29 1 0 4.277009 -2.451664 0.187244 30 1 0 3.614334 -2.462122 1.833324 31 6 0 4.636017 1.475839 -0.236517 32 1 0 5.425664 0.726836 -0.207479 33 1 0 4.837026 2.164259 -1.056516 34 1 0 4.653533 2.038476 0.698067 35 8 0 0.775472 -2.823095 1.955938 36 17 0 -0.292182 3.616374 0.224918 37 1 0 -1.989189 -2.680223 1.059859 38 35 0 -1.764976 -1.701080 -1.819330 39 1 0 0.348052 -2.594397 2.792517 40 8 0 -3.252793 0.568426 2.534283 41 6 0 -3.793791 1.778576 2.030953 42 1 0 -2.956393 2.439519 1.811769 43 1 0 -4.360925 1.615832 1.110608 44 1 0 -4.438975 2.269135 2.763046 45 1 0 -3.973140 -0.022605 2.751019 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2518625 0.2096009 0.1596716 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 2488.2721157492 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 = 2488.2276683211 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= 1.10D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.63D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000281 -0.000183 0.000735 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= 25299648. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2880. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2187 1488. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2880. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1799 1179. Error on total polarization charges = 0.01631 SCF Done: E(RwB97XD) = -3883.72108349 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 0.000006050 0.000003816 0.000004288 2 6 -0.000003734 -0.000016561 0.000007700 3 1 -0.000005590 0.000008887 -0.000015022 4 1 -0.000008283 0.000006755 0.000016614 5 6 -0.000001992 -0.000006660 0.000011850 6 1 0.000002585 0.000003666 -0.000007248 7 6 -0.000013913 -0.000005739 -0.000001018 8 1 -0.000001431 0.000001447 0.000001417 9 6 0.000014900 0.000004022 -0.000001800 10 1 -0.000003345 -0.000000766 0.000000513 11 6 -0.000007516 0.000003587 0.000000748 12 6 0.000004441 0.000006234 -0.000009382 13 1 -0.000004572 0.000000852 -0.000001275 14 6 -0.000000112 0.000006378 -0.000007802 15 1 -0.000003161 0.000002092 0.000000506 16 6 0.000002277 -0.000001911 -0.000005936 17 1 -0.000001002 -0.000000897 0.000006423 18 6 0.000004531 -0.000000742 -0.000002219 19 1 0.000001056 0.000000698 -0.000002207 20 1 0.000000518 -0.000000030 -0.000001585 21 6 -0.000000737 0.000001951 0.000003664 22 1 0.000000011 -0.000000400 0.000001823 23 8 0.000013752 -0.000014274 -0.000011308 24 1 0.000004542 0.000002574 -0.000000984 25 1 0.000000889 -0.000005761 0.000015803 26 8 0.000005615 -0.000006037 0.000026053 27 6 0.000012717 -0.000007519 0.000006380 28 1 -0.000001926 0.000010030 -0.000002409 29 1 0.000002008 -0.000002308 0.000008661 30 1 0.000002879 -0.000005398 0.000005119 31 6 -0.000000057 -0.000002013 0.000010804 32 1 0.000002071 0.000002571 0.000003644 33 1 0.000005500 -0.000011782 -0.000004824 34 1 -0.000003142 -0.000008479 0.000015272 35 8 -0.000008273 -0.000000822 -0.000007203 36 17 -0.000006673 0.000000856 0.000005825 37 1 -0.000004222 0.000009589 -0.000005728 38 35 0.000019176 0.000002054 -0.000030727 39 1 0.000001744 0.000006294 -0.000005145 40 8 -0.000159165 0.000045042 -0.000009694 41 6 0.000016616 0.000036279 -0.000036051 42 1 -0.000037020 0.000029439 0.000010145 43 1 0.000028600 0.000008184 0.000026038 44 1 -0.000005590 0.000000072 0.000015859 45 1 0.000128980 -0.000105271 -0.000035582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159165 RMS 0.000022834 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 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02927 0.00011 0.00024 0.00042 0.00067 Eigenvalues --- 0.00073 0.00084 0.00117 0.00147 0.00193 Eigenvalues --- 0.00227 0.00270 0.00286 0.00311 0.00458 Eigenvalues --- 0.00520 0.00696 0.00750 0.00795 0.00961 Eigenvalues --- 0.01066 0.01193 0.01512 0.01613 0.01890 Eigenvalues --- 0.02003 0.02050 0.02275 0.02541 0.02625 Eigenvalues --- 0.02819 0.03297 0.03493 0.03630 0.03941 Eigenvalues --- 0.04227 0.04628 0.04941 0.04978 0.05022 Eigenvalues --- 0.05229 0.05287 0.05515 0.05744 0.05922 Eigenvalues --- 0.06052 0.06227 0.06296 0.06457 0.06792 Eigenvalues --- 0.07076 0.07276 0.07664 0.08285 0.08797 Eigenvalues --- 0.09357 0.09435 0.09530 0.09669 0.09778 Eigenvalues --- 0.09995 0.10717 0.11240 0.11421 0.11627 Eigenvalues --- 0.12650 0.13115 0.13162 0.13371 0.13661 Eigenvalues --- 0.13949 0.14826 0.15490 0.16155 0.16822 Eigenvalues --- 0.17683 0.18393 0.18789 0.19060 0.19314 Eigenvalues --- 0.20867 0.21980 0.24357 0.25140 0.25779 Eigenvalues --- 0.28019 0.31273 0.32778 0.34837 0.36113 Eigenvalues --- 0.37256 0.40154 0.43374 0.45854 0.48296 Eigenvalues --- 0.51205 0.52385 0.56118 0.59091 0.60534 Eigenvalues --- 0.63169 0.65622 0.67480 0.69657 0.72569 Eigenvalues --- 0.73166 0.74189 0.74900 0.76779 0.77573 Eigenvalues --- 0.80360 0.81780 0.82490 0.83426 0.84737 Eigenvalues --- 0.85075 0.86425 0.86799 0.87159 0.87783 Eigenvalues --- 0.88743 0.89184 0.89868 0.92572 0.93310 Eigenvalues --- 0.94312 1.07383 1.11118 1.15116 Eigenvectors required to have negative eigenvalues: Y9 Z9 Y35 X35 X39 1 0.43499 0.41561 -0.38552 0.37791 0.18678 Z11 Y7 Z8 Z7 X27 1 -0.17743 0.13683 0.13579 0.11175 0.11162 RFO step: Lambda0=2.604437048D-10 Lambda=-5.22570855D-07. Linear search not attempted -- option 19 set. TrRot= -0.000076 0.000265 -0.000550 -0.455430 0.000067 0.455469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.69557 0.00001 0.00000 -0.00107 -0.00113 -1.69670 Y1 2.56405 0.00000 0.00000 -0.00016 -0.00002 2.56404 Z1 1.90869 0.00000 0.00000 -0.00078 -0.00115 1.90754 X2 -4.23412 0.00000 0.00000 -0.00212 -0.00228 -4.23640 Y2 3.34132 -0.00002 0.00000 -0.00021 -0.00014 3.34118 Z2 0.85128 0.00001 0.00000 0.00128 0.00108 0.85236 X3 -4.01791 -0.00001 0.00000 -0.00371 -0.00401 -4.02192 Y3 4.04105 0.00001 0.00000 0.00177 0.00191 4.04295 Z3 -1.07472 -0.00002 0.00000 0.00154 0.00135 -1.07337 X4 -4.90274 -0.00001 0.00000 -0.00212 -0.00227 -4.90501 Y4 4.91612 0.00001 0.00000 -0.00140 -0.00139 4.91473 Z4 2.00496 0.00002 0.00000 0.00340 0.00329 2.00826 X5 -6.27745 0.00000 0.00000 -0.00170 -0.00177 -6.27922 Y5 1.29700 -0.00001 0.00000 -0.00067 -0.00068 1.29632 Z5 0.86197 0.00001 0.00000 0.00105 0.00092 0.86289 X6 -6.21833 0.00000 0.00000 -0.00192 -0.00185 -6.22018 Y6 0.25702 0.00000 0.00000 -0.00021 -0.00027 0.25675 Z6 2.65017 -0.00001 0.00000 0.00125 0.00108 2.65125 X7 -4.60987 -0.00001 0.00000 0.00012 0.00011 -4.60977 Y7 -2.69078 -0.00001 0.00000 -0.00012 -0.00002 -2.69080 Z7 -0.68625 0.00000 0.00000 0.00180 0.00145 -0.68480 X8 -4.12228 0.00000 0.00000 0.00234 0.00246 -4.11982 Y8 -2.82957 0.00000 0.00000 0.00183 0.00189 -2.82768 Z8 1.31879 0.00000 0.00000 0.00138 0.00100 1.31979 X9 -2.14046 0.00001 0.00000 -0.00135 -0.00145 -2.14191 Y9 -2.53971 0.00000 0.00000 0.00028 0.00052 -2.53919 Z9 -2.08095 0.00000 0.00000 -0.00079 -0.00129 -2.08223 X10 -1.95900 0.00000 0.00000 -0.00317 -0.00342 -1.96241 Y10 -1.12515 0.00000 0.00000 0.00017 0.00046 -1.12468 Z10 -3.54288 0.00000 0.00000 -0.00109 -0.00156 -3.54444 X11 -0.00139 -0.00001 0.00000 -0.00030 -0.00031 -0.00170 Y11 -4.16359 0.00000 0.00000 0.00146 0.00177 -4.16182 Z11 -1.57756 0.00000 0.00000 -0.00202 -0.00269 -1.58024 X12 2.66010 0.00000 0.00000 -0.00108 -0.00115 2.65895 Y12 -3.26333 0.00001 0.00000 0.00282 0.00325 -3.26008 Z12 -1.99704 -0.00001 0.00000 -0.00388 -0.00469 -2.00173 X13 2.81396 0.00000 0.00000 -0.00292 -0.00314 2.81082 Y13 -2.26152 0.00000 0.00000 0.00341 0.00390 -2.25763 Z13 -3.79767 0.00000 0.00000 -0.00368 -0.00446 -3.80213 X14 3.53174 0.00000 0.00000 -0.00049 -0.00051 3.53124 Y14 -1.42031 0.00001 0.00000 0.00246 0.00286 -1.41745 Z14 0.05045 -0.00001 0.00000 -0.00375 -0.00456 0.04590 X15 5.50808 0.00000 0.00000 -0.00068 -0.00073 5.50735 Y15 -0.98284 0.00000 0.00000 0.00269 0.00318 -0.97966 Z15 -0.28113 0.00000 0.00000 -0.00440 -0.00531 -0.28644 X16 2.06414 0.00000 0.00000 -0.00077 -0.00088 2.06326 Y16 1.04481 0.00000 0.00000 0.00233 0.00267 1.04749 Z16 0.02956 -0.00001 0.00000 -0.00255 -0.00319 0.02637 X17 2.33084 0.00000 0.00000 -0.00066 -0.00092 2.32993 Y17 1.80239 0.00000 0.00000 0.00340 0.00381 1.80620 Z17 -1.87784 0.00001 0.00000 -0.00214 -0.00278 -1.88062 X18 2.76135 0.00000 0.00000 -0.00132 -0.00140 2.75995 Y18 3.04636 0.00000 0.00000 0.00144 0.00176 3.04812 Z18 1.96634 0.00000 0.00000 -0.00137 -0.00199 1.96435 X19 4.40757 0.00000 0.00000 -0.00178 -0.00193 4.40564 Y19 4.14615 0.00000 0.00000 0.00238 0.00278 4.14893 Z19 1.42696 0.00000 0.00000 -0.00083 -0.00153 1.42544 X20 3.10540 0.00000 0.00000 -0.00083 -0.00076 3.10463 Y20 2.18891 0.00000 0.00000 0.00047 0.00074 2.18966 Z20 3.80811 0.00000 0.00000 -0.00193 -0.00260 3.80551 X21 0.34893 0.00000 0.00000 -0.00187 -0.00200 0.34693 Y21 4.59590 0.00000 0.00000 0.00053 0.00074 4.59664 Z21 2.11681 0.00000 0.00000 -0.00009 -0.00053 2.11628 X22 0.17025 0.00000 0.00000 -0.00193 -0.00200 0.16825 Y22 5.69264 0.00000 0.00000 -0.00044 -0.00028 5.69236 Z22 3.83693 0.00000 0.00000 0.00052 0.00013 3.83706 X23 -0.56953 0.00001 0.00000 -0.00078 -0.00086 -0.57039 Y23 0.60750 -0.00001 0.00000 0.00173 0.00196 0.60945 Z23 0.41018 -0.00001 0.00000 -0.00326 -0.00376 0.40642 X24 -0.21924 0.00000 0.00000 0.00148 0.00162 -0.21763 Y24 -5.39816 0.00000 0.00000 0.00144 0.00170 -5.39646 Z24 0.04352 0.00000 0.00000 -0.00179 -0.00249 0.04103 X25 -1.95588 0.00000 0.00000 0.00032 0.00040 -1.95547 Y25 1.81090 -0.00001 0.00000 -0.00194 -0.00186 1.80904 Z25 3.81986 0.00002 0.00000 -0.00112 -0.00150 3.81836 X26 -5.96426 0.00001 0.00000 -0.00137 -0.00150 -5.96576 Y26 -0.46383 -0.00001 0.00000 -0.00113 -0.00106 -0.46489 Z26 -1.16874 0.00003 0.00000 0.00154 0.00134 -1.16740 X27 -6.19576 0.00001 0.00000 0.00085 0.00089 -6.19487 Y27 -4.97986 -0.00001 0.00000 -0.00174 -0.00168 -4.98153 Z27 -1.41454 0.00001 0.00000 0.00561 0.00528 -1.40926 X28 -5.19974 0.00000 0.00000 0.00268 0.00280 -5.19694 Y28 -6.73926 0.00001 0.00000 -0.00062 -0.00053 -6.73979 Z28 -1.04005 0.00000 0.00000 0.00574 0.00531 -1.03474 X29 -7.91224 0.00000 0.00000 0.00229 0.00239 -7.90985 Y29 -4.93570 0.00000 0.00000 -0.00221 -0.00225 -4.93795 Z29 -0.28428 0.00001 0.00000 0.00783 0.00761 -0.27667 X30 -6.69435 0.00000 0.00000 -0.00169 -0.00178 -6.69612 Y30 -4.90212 -0.00001 0.00000 -0.00386 -0.00376 -4.90588 Z30 -3.40842 0.00001 0.00000 0.00619 0.00590 -3.40252 X31 -8.87999 0.00000 0.00000 -0.00165 -0.00179 -8.88179 Y31 2.45212 0.00000 0.00000 -0.00102 -0.00112 2.45100 Z31 0.53409 0.00001 0.00000 0.00017 0.00022 0.53431 X32 -10.31455 0.00000 0.00000 -0.00156 -0.00164 -10.31619 Y32 0.97783 0.00000 0.00000 -0.00109 -0.00124 0.97659 Z32 0.49355 0.00000 0.00000 0.00034 0.00044 0.49399 X33 -9.29489 0.00001 0.00000 -0.00202 -0.00211 -9.29700 Y33 3.73525 -0.00001 0.00000 -0.00048 -0.00065 3.73460 Z33 2.08951 0.00000 0.00000 -0.00045 -0.00033 2.08917 X34 -8.97521 0.00000 0.00000 -0.00137 -0.00165 -8.97686 Y34 3.51481 -0.00001 0.00000 -0.00173 -0.00178 3.51302 Z34 -1.23009 0.00002 0.00000 -0.00018 -0.00009 -1.23018 X35 -1.30943 -0.00001 0.00000 -0.00169 -0.00178 -1.31121 Y35 -5.36753 0.00000 0.00000 0.00082 0.00114 -5.36639 Z35 -3.69959 -0.00001 0.00000 -0.00097 -0.00160 -3.70119 X36 0.25250 -0.00001 0.00000 -0.00322 -0.00360 0.24891 Y36 6.86960 0.00000 0.00000 0.00170 0.00199 6.87159 Z36 -0.43389 0.00001 0.00000 0.00104 0.00067 -0.43322 X37 3.91817 0.00000 0.00000 -0.00033 -0.00034 3.91782 Y37 -4.88902 0.00001 0.00000 0.00350 0.00398 -4.88503 Z37 -2.06299 -0.00001 0.00000 -0.00533 -0.00626 -2.06925 X38 3.47999 0.00002 0.00000 0.00105 0.00130 3.48129 Y38 -3.06236 0.00000 0.00000 0.00151 0.00182 -3.06054 Z38 3.38474 -0.00003 0.00000 -0.00423 -0.00508 3.37966 X39 -0.53714 0.00000 0.00000 -0.00319 -0.00339 -0.54054 Y39 -4.90170 0.00001 0.00000 0.00109 0.00149 -4.90021 Z39 -5.28862 -0.00001 0.00000 -0.00165 -0.00231 -5.29093 X40 6.02636 -0.00016 0.00000 0.00794 0.00752 6.03388 Y40 1.34380 0.00005 0.00000 -0.00384 -0.00320 1.34060 Z40 -4.86668 -0.00001 0.00000 0.00016 -0.00071 -4.86738 X41 6.96619 0.00002 0.00000 0.00717 0.00672 6.97291 Y41 3.66906 0.00004 0.00000 -0.00527 -0.00461 3.66445 Z41 -3.92359 -0.00004 0.00000 0.00522 0.00436 -3.91923 X42 5.33939 -0.00004 0.00000 0.00666 0.00618 5.34557 Y42 4.85296 0.00003 0.00000 -0.00425 -0.00367 4.84929 Z42 -3.49042 0.00001 0.00000 0.00204 0.00131 -3.48912 X43 8.06842 0.00003 0.00000 0.00262 0.00228 8.07070 Y43 3.40329 0.00001 0.00000 -0.00766 -0.00702 3.39627 Z43 -2.19661 0.00003 0.00000 0.00806 0.00713 -2.18948 X44 8.13189 -0.00001 0.00000 0.01185 0.01127 8.14315 Y44 4.64571 0.00000 0.00000 -0.00492 -0.00417 4.64154 Z44 -5.31898 0.00002 0.00000 0.00954 0.00863 -5.31035 X45 7.42689 0.00013 0.00000 0.00885 0.00844 7.43533 Y45 0.28300 -0.00011 0.00000 -0.00565 -0.00494 0.27807 Z45 -5.29262 -0.00004 0.00000 0.00494 0.00395 -5.28867 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.011268 0.001800 NO RMS Displacement 0.003159 0.001200 NO Predicted change in Energy=-3.815650D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897854 1.356831 1.009426 2 6 0 -2.241807 1.768078 0.451050 3 1 0 -2.128306 2.139438 -0.568001 4 1 0 -2.595619 2.600764 1.062724 5 6 0 -3.322820 0.685984 0.456619 6 1 0 -3.291579 0.135868 1.402983 7 6 0 -2.439384 -1.423908 -0.362383 8 1 0 -2.180116 -1.496343 0.698404 9 6 0 -1.133449 -1.343683 -1.101870 10 1 0 -1.038463 -0.595156 -1.875636 11 6 0 -0.000897 -2.202338 -0.836229 12 6 0 1.407054 -1.725159 -1.059271 13 1 0 1.487422 -1.194684 -2.012000 14 6 0 1.868649 -0.750080 0.024287 15 1 0 2.914363 -0.518414 -0.151576 16 6 0 1.091830 0.554306 0.013955 17 1 0 1.232944 0.955802 -0.995179 18 6 0 1.460502 1.612997 1.039490 19 1 0 2.331363 2.195521 0.754308 20 1 0 1.642902 1.158717 2.013790 21 6 0 0.183586 2.432435 1.119888 22 1 0 0.089033 3.012265 2.030483 23 8 0 -0.301838 0.322509 0.215066 24 1 0 -0.115164 -2.855683 0.021710 25 1 0 -1.034792 0.957304 2.020589 26 8 0 -3.156944 -0.246010 -0.617763 27 6 0 -3.278183 -2.636115 -0.745748 28 1 0 -2.750102 -3.566543 -0.547562 29 1 0 -4.185711 -2.613051 -0.146406 30 1 0 -3.543435 -2.596080 -1.800538 31 6 0 -4.700039 1.297013 0.282746 32 1 0 -5.459093 0.516790 0.261410 33 1 0 -4.919762 1.976265 1.105543 34 1 0 -4.750351 1.859012 -0.650981 35 8 0 -0.693863 -2.839770 -1.958586 36 17 0 0.131715 3.636288 -0.229250 37 1 0 2.073223 -2.585048 -1.094998 38 35 0 1.842220 -1.619570 1.788438 39 1 0 -0.286040 -2.593080 -2.799840 40 8 0 3.192990 0.709416 -2.575709 41 6 0 3.689905 1.939144 -2.073967 42 1 0 2.828754 2.566134 -1.846361 43 1 0 4.270830 1.797229 -1.158623 44 1 0 4.309171 2.456196 -2.810116 45 1 0 3.934608 0.147147 -2.798642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512322 0.000000 3 H 2.148200 1.090529 0.000000 4 H 2.105378 1.092106 1.757973 0.000000 5 C 2.576061 1.529558 2.142250 2.136016 0.000000 6 H 2.715798 2.161552 3.041755 2.583766 1.095083 7 C 3.462757 3.299922 3.582803 4.272391 2.429582 8 H 3.143490 3.274360 3.850372 4.134206 2.475234 9 C 3.435964 3.650078 3.661541 4.730969 3.367757 10 H 3.486203 3.527943 3.221129 4.612223 3.506996 11 C 4.108365 4.737401 4.842399 5.780000 4.587923 12 C 4.369298 5.272377 5.260724 6.264014 5.521163 13 H 4.618310 5.362063 5.125914 6.366364 5.724459 14 C 3.614293 4.839328 4.967471 5.677693 5.403753 15 H 4.404255 5.672502 5.715425 6.446991 6.381452 16 C 2.365132 3.574553 3.636013 4.345709 4.438741 17 H 2.952891 3.850358 3.589077 4.647447 4.789103 18 C 2.372418 3.751986 3.967456 4.174727 4.907062 19 H 3.346092 4.603103 4.651913 4.953231 5.859787 20 H 2.739240 4.231364 4.674341 4.577018 5.225577 21 C 1.529261 2.602161 2.877440 2.784885 3.973021 22 H 2.181047 3.078217 3.525696 2.883270 4.419204 23 O 1.433899 2.430810 2.692658 3.342215 3.052343 24 H 4.396983 5.107456 5.417724 6.083518 4.798085 25 H 1.095821 2.139554 3.048607 2.460619 2.784724 26 O 3.212527 2.456906 2.598255 3.353095 1.431931 27 C 4.968925 4.680098 4.915253 5.582236 3.533274 28 H 5.485859 5.451034 5.739797 6.375936 4.406856 29 H 5.282605 4.830115 5.195845 5.583391 3.462926 30 H 5.524536 5.080330 5.093806 6.008644 3.989408 31 C 3.871467 2.508612 2.836769 2.595518 1.516681 32 H 4.697882 3.457256 3.796716 3.631051 2.151835 33 H 4.070465 2.764625 3.258773 2.406963 2.153172 34 H 4.225029 2.741448 2.638303 2.851289 2.154209 35 O 5.144139 5.425379 5.365059 6.507258 5.017527 36 Cl 2.791103 3.096227 2.731850 3.190589 4.594401 37 H 5.366033 6.321349 6.344394 7.303869 6.498035 38 Br 4.119930 5.472115 5.953824 6.167033 5.810935 39 H 5.521469 5.780398 5.547231 6.872378 5.529812 40 O 5.477896 6.310233 5.864473 7.093898 7.186887 41 C 5.558232 6.449045 6.013288 7.055806 7.559934 42 H 4.848252 5.623662 5.136995 6.155307 6.832316 43 H 5.622249 6.708675 6.435439 7.261417 7.842665 44 H 6.550620 7.350103 6.824114 7.918076 8.488374 45 H 6.270359 7.164915 6.760466 7.973346 7.972285 6 7 8 9 10 6 H 0.000000 7 C 2.505126 0.000000 8 H 2.096639 1.094411 0.000000 9 C 3.622277 1.502912 2.088015 0.000000 10 H 4.044783 2.222464 2.956550 1.080753 0.000000 11 C 4.616261 2.603210 2.757267 1.445866 2.177141 12 C 5.621679 3.920649 4.001196 2.569337 2.814944 13 H 6.022569 4.265395 4.570353 2.778399 2.599640 14 C 5.414210 4.377523 4.171792 3.260857 3.476350 15 H 6.431054 5.433872 5.256665 4.238975 4.313132 16 C 4.617225 4.065026 3.921640 3.130382 3.070825 17 H 5.186018 4.421476 4.531028 3.301337 2.887900 18 C 4.989621 5.137816 4.799837 4.478388 4.429303 19 H 6.023324 6.091576 5.829788 5.289261 5.104920 20 H 5.076259 5.383420 4.836843 4.865949 5.039189 21 C 4.175061 4.893719 4.604350 4.574916 4.430900 22 H 4.482851 5.639001 5.220251 5.502761 5.435301 23 O 3.222505 2.820022 2.658904 2.280809 2.399117 24 H 4.576780 2.756721 2.563152 2.141374 3.092310 25 H 2.479774 3.649877 3.013357 3.879951 4.194128 26 O 2.060915 1.402696 2.061509 2.352398 2.488395 27 C 3.507295 1.523154 2.142523 2.529247 3.233961 28 H 4.219677 2.172952 2.482548 2.803914 3.677313 29 H 3.279731 2.123762 2.446048 3.441005 4.119139 30 H 4.217762 2.158982 3.051682 2.804401 3.206901 31 C 2.141716 3.595854 3.784920 4.648763 4.652532 32 H 2.479195 3.643359 3.872384 4.902151 5.034417 33 H 2.475179 4.457383 4.441895 5.498263 5.528482 34 H 3.052213 4.025099 4.436818 4.852066 4.615283 35 O 5.186782 2.756696 3.327663 1.779178 2.272426 36 Cl 5.161014 5.677487 5.705173 5.211738 4.688819 37 H 6.513402 4.716842 4.742622 3.438572 3.775137 38 Br 5.439305 4.795461 4.169238 4.157475 4.772127 39 H 5.843299 3.456161 4.126508 2.272047 2.326369 40 O 7.629455 6.416660 6.667493 5.010537 4.482991 41 C 8.005130 7.197766 7.344778 5.914953 5.368378 42 H 7.343222 6.773176 6.933133 5.616047 4.994996 43 H 8.155487 7.485766 7.477357 6.250982 5.867385 44 H 8.994750 8.160246 8.369177 6.854144 6.227455 45 H 8.358921 7.002239 7.233273 5.548586 5.112181 11 12 13 14 15 11 C 0.000000 12 C 1.503255 0.000000 13 H 2.147767 1.093415 0.000000 14 C 2.518878 1.529034 2.118837 0.000000 15 H 3.435563 2.133571 2.440221 1.085410 0.000000 16 C 3.084794 2.539122 2.705541 1.518215 2.121262 17 H 3.394331 2.687373 2.392337 2.086496 2.390010 18 C 4.495642 3.943468 4.146733 2.604104 2.841701 19 H 5.225936 4.417595 4.456252 3.069788 2.919923 20 H 4.703337 4.220908 4.665796 2.766331 3.019634 21 C 5.034040 4.850896 4.966357 3.764065 4.216785 22 H 5.951320 5.807490 5.999632 4.620292 5.020913 23 O 2.751480 2.955874 3.234679 2.428551 3.344477 24 H 1.084424 2.182601 3.076228 2.892937 3.830259 25 H 4.383342 4.758545 5.220574 3.915399 4.742559 26 O 3.719621 4.817975 4.941055 5.091454 6.095268 27 C 3.307106 4.783261 5.137326 5.535338 6.571554 28 H 3.082614 4.575422 5.072170 5.439884 6.444692 29 H 4.261128 5.735913 6.138131 6.336803 7.402606 30 H 3.692491 5.080877 5.226677 6.002362 6.981326 31 C 5.964855 6.944863 7.054013 6.885133 7.839868 32 H 6.195996 7.342650 7.506771 7.440228 8.447305 33 H 6.739914 7.643007 7.799103 7.394904 8.317288 34 H 6.251896 7.136289 7.077235 7.146644 8.040485 35 O 1.464994 2.542632 2.732612 3.855523 4.655456 36 Cl 5.871590 5.573198 5.324888 4.724558 5.001070 37 H 2.124948 1.088332 1.765550 2.159110 2.422507 38 Br 3.259689 2.882700 3.840539 1.966962 2.475013 39 H 2.022314 2.578649 2.391939 4.001878 4.643287 40 O 4.658865 3.378803 2.617694 3.262512 2.731596 41 C 5.683828 4.434877 3.830881 3.866726 3.215065 42 H 5.636100 4.588675 3.996293 3.926627 3.520520 43 H 5.860728 4.540738 4.174584 3.695745 2.866417 44 H 6.646417 5.382516 4.682753 4.926479 4.226302 45 H 4.985915 3.594367 2.899661 3.611389 2.913902 16 17 18 19 20 16 C 0.000000 17 H 1.095200 0.000000 18 C 1.519365 2.150248 0.000000 19 H 2.185898 2.409177 1.085846 0.000000 20 H 2.160633 3.043540 1.090368 1.770660 0.000000 21 C 2.361221 2.784799 1.519361 2.191512 2.133313 22 H 3.333699 3.833041 2.195665 2.706241 2.418766 23 O 1.427055 2.054582 2.334711 3.276080 2.777889 24 H 3.617308 4.168798 4.846411 5.660110 4.813999 25 H 2.951526 3.773259 2.760251 3.803637 2.685267 26 O 4.369399 4.567046 5.246256 6.161588 5.651270 27 C 5.463785 5.771858 6.610383 7.553931 6.799476 28 H 5.661902 6.042898 6.861163 7.792146 6.941692 29 H 6.157134 6.543619 7.151612 8.148982 7.270860 30 H 5.890924 6.006518 7.128918 7.999995 7.452897 31 C 5.845478 6.078635 6.214883 7.104246 6.576362 32 H 6.555702 6.823130 7.048963 7.984503 7.343108 33 H 6.273179 6.581046 6.390939 7.262937 6.675467 34 H 6.022913 6.060865 6.441499 7.227638 6.961688 35 O 4.312698 4.364299 5.784193 6.470390 6.101487 36 Cl 3.237218 2.997391 2.732962 2.807428 3.667870 37 H 3.471088 3.640557 4.749216 5.132291 4.885234 38 Br 2.904757 3.840870 3.340079 3.982914 2.794529 39 H 4.440946 4.261300 5.956672 6.512562 6.400611 40 O 3.338456 2.529933 4.109457 3.746988 4.864992 41 C 3.609320 2.857867 3.843205 3.148095 4.637785 42 H 3.244247 2.421630 3.332975 2.673618 4.276428 43 H 3.609132 3.156495 3.572616 2.753084 4.168682 44 H 4.684426 3.874062 4.862650 4.084703 5.662377 45 H 4.019684 3.347445 4.795953 4.403371 5.425374 21 22 23 24 25 21 C 0.000000 22 H 1.083663 0.000000 23 O 2.346514 3.268533 0.000000 24 H 5.409200 6.205617 3.189536 0.000000 25 H 2.114644 2.342210 2.049414 4.402284 0.000000 26 O 4.620891 5.307158 3.027944 4.058540 3.593381 27 C 6.415188 7.137912 4.305258 3.262192 5.059454 28 H 6.882925 7.614967 4.658361 2.787883 5.477488 29 H 6.793466 7.393001 4.881869 4.081237 5.231786 30 H 6.906919 7.702276 4.805077 3.891147 5.789717 31 C 5.083285 5.378836 4.505376 6.191454 4.070569 32 H 6.020507 6.335512 5.161121 6.323655 4.781548 33 H 5.123715 5.197772 4.985287 6.899753 4.119294 34 H 5.273379 5.651537 4.785410 6.645738 4.664305 35 O 6.167906 7.125441 3.857260 2.063182 5.510702 36 Cl 1.808901 2.344700 3.371426 6.501508 3.687746 37 H 5.800999 6.710854 3.976314 2.471703 5.649327 38 Br 4.429083 4.958442 3.293046 2.912156 3.869286 39 H 6.390666 7.408953 4.194111 2.838891 6.033439 40 O 5.067814 6.012875 4.489091 5.513655 6.249923 41 C 4.768472 5.564565 4.877212 6.469990 6.328678 42 H 3.976610 4.768126 4.368517 6.446118 5.698125 43 H 4.722357 5.397604 4.997110 6.502285 6.241994 44 H 5.697890 6.445943 5.913185 7.470611 7.358011 45 H 5.886219 6.805717 5.201986 5.776852 6.969668 26 27 28 29 30 26 O 0.000000 27 C 2.396598 0.000000 28 H 3.346101 1.088046 0.000000 29 H 2.623628 1.087819 1.769477 0.000000 30 H 2.659165 1.088367 1.772322 1.774530 0.000000 31 C 2.360716 4.306851 5.305266 3.967027 4.564425 32 H 2.579670 3.963779 4.966556 3.403486 4.196586 33 H 3.319008 5.234129 6.177613 4.813318 5.589805 34 H 2.640297 4.731007 5.783455 4.535721 4.756677 35 O 3.819969 2.862021 2.597558 3.940610 2.864336 36 Cl 5.102789 7.158017 7.764468 7.596135 7.403923 37 H 5.749217 5.363034 4.952523 6.330472 5.660808 38 Br 5.715602 5.802929 5.507905 6.408321 6.545196 39 H 4.302591 3.629610 3.477354 4.716837 3.407233 40 O 6.713274 7.511152 7.597206 8.448995 7.543646 41 C 7.333129 8.441055 8.609076 9.298565 8.541910 42 H 6.726529 8.097495 8.391677 8.883498 8.200935 43 H 7.722640 8.764280 8.856462 9.591050 8.987544 44 H 8.237184 9.368094 9.551224 10.244786 9.391920 45 H 7.429732 7.999080 7.971462 8.977340 8.027616 31 32 33 34 35 31 C 0.000000 32 H 1.088745 0.000000 33 H 1.089337 1.770171 0.000000 34 H 1.090972 1.770969 1.768565 0.000000 35 O 6.179481 6.237170 7.102204 6.343775 0.000000 36 Cl 5.392605 6.420993 5.482223 5.212594 6.753629 37 H 7.927525 8.258149 8.634223 8.155243 2.909885 38 Br 7.319475 7.759189 7.689004 7.843041 4.686235 39 H 6.642179 6.767793 7.589619 6.660991 0.966894 40 O 8.415221 9.107408 8.998514 8.253655 5.299546 41 C 8.738283 9.548887 9.178074 8.559746 6.486043 42 H 7.926317 8.793800 8.312712 7.705309 6.453311 43 H 9.099684 9.916018 9.467073 9.035664 6.840312 44 H 9.595591 10.421830 10.036729 9.332386 7.335033 45 H 9.239820 9.886464 9.848259 9.108866 5.572263 36 37 38 39 40 36 Cl 0.000000 37 H 6.574496 0.000000 38 Br 5.883956 3.049543 0.000000 39 H 6.751849 2.910785 5.150680 0.000000 40 O 4.841885 3.781518 5.127820 4.802120 0.000000 41 C 4.352470 4.903097 5.567455 6.072568 1.418062 42 H 3.321792 5.260233 5.630731 6.101520 2.027811 43 H 4.623650 4.902844 5.124239 6.537084 2.086435 44 H 5.050210 5.775400 6.621512 6.827244 2.086157 45 H 5.765229 3.719146 5.342348 5.032168 0.956997 41 42 43 44 45 41 C 0.000000 42 H 1.089267 0.000000 43 H 1.093375 1.773071 0.000000 44 H 1.092130 1.769899 1.778522 0.000000 45 H 1.948405 2.825110 2.350633 2.339260 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 0.844611 1.383374 -1.003749 2 6 0 2.164557 1.846667 -0.429101 3 1 0 2.024606 2.210873 0.589242 4 1 0 2.491836 2.694207 -1.035120 5 6 0 3.287922 0.808605 -0.424126 6 1 0 3.289560 0.259842 -1.371788 7 6 0 2.480108 -1.336736 0.380748 8 1 0 2.236153 -1.417041 -0.683100 9 6 0 1.163596 -1.310394 1.105210 10 1 0 1.029899 -0.568024 1.879187 11 6 0 0.069374 -2.212967 0.824910 12 6 0 -1.358985 -1.792882 1.032505 13 1 0 -1.471425 -1.268214 1.985205 14 6 0 -1.846672 -0.834536 -0.054547 15 1 0 -2.902757 -0.645200 0.109619 16 6 0 -1.122743 0.499793 -0.032845 17 1 0 -1.291373 0.893032 0.975317 18 6 0 -1.521593 1.545262 -1.060649 19 1 0 -2.418248 2.091905 -0.784509 20 1 0 -1.674490 1.086287 -2.037822 21 6 0 -0.277587 2.415201 -1.124764 22 1 0 -0.195807 3.000420 -2.033146 23 8 0 0.281291 0.324274 -0.218228 24 1 0 0.219500 -2.859269 -0.032837 25 1 0 1.009014 0.991942 -2.013984 26 8 0 3.147064 -0.131718 0.646564 27 6 0 3.362194 -2.515364 0.771590 28 1 0 2.874011 -3.465677 0.565608 29 1 0 4.274906 -2.454723 0.182839 30 1 0 3.613491 -2.467180 1.829451 31 6 0 4.637546 1.473725 -0.233205 32 1 0 5.426862 0.724377 -0.204503 33 1 0 4.839407 2.163083 -1.052164 34 1 0 4.654632 2.035152 0.702063 35 8 0 0.774298 -2.824788 1.954053 36 17 0 -0.289355 3.617082 0.227074 37 1 0 -1.990643 -2.678758 1.058950 38 35 0 -1.765255 -1.698249 -1.819854 39 1 0 0.347303 -2.596495 2.790976 40 8 0 -3.258053 0.564992 2.532596 41 6 0 -3.797890 1.775046 2.027376 42 1 0 -2.959910 2.436430 1.810898 43 1 0 -4.362121 1.612144 1.105110 44 1 0 -4.445736 2.265284 2.757246 45 1 0 -3.979135 -0.026940 2.745903 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2519874 0.2095509 0.1596258 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 2488.2587577153 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 = 2488.2143058921 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= 1.10D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.63D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000406 0.000215 0.000209 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= 25299648. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2890. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2901 1660. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2890. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1440 882. Error on total polarization charges = 0.01631 SCF Done: E(RwB97XD) = -3883.72108284 A.U. after 8 cycles NFock= 8 Conv=0.83D-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 -0.000008986 -0.000017877 0.000002603 2 6 0.000001401 0.000042934 -0.000005201 3 1 -0.000003481 -0.000026550 0.000070950 4 1 0.000029329 -0.000056953 -0.000042336 5 6 0.000008495 -0.000000505 -0.000002748 6 1 0.000003942 -0.000010255 0.000013485 7 6 0.000011166 0.000001072 0.000002252 8 1 0.000006319 -0.000003313 0.000003045 9 6 -0.000007295 -0.000004562 0.000006410 10 1 -0.000000868 -0.000001685 0.000002806 11 6 0.000001372 0.000000353 -0.000009814 12 6 0.000000045 0.000000635 -0.000007571 13 1 0.000000642 0.000005011 -0.000005021 14 6 0.000001254 0.000003284 -0.000006786 15 1 -0.000001657 0.000001075 -0.000001076 16 6 -0.000008450 -0.000000623 -0.000005985 17 1 -0.000003700 -0.000002015 0.000004019 18 6 -0.000002165 0.000001943 -0.000003043 19 1 0.000001169 0.000002356 -0.000002465 20 1 0.000002039 -0.000000519 0.000000119 21 6 0.000004685 -0.000008126 0.000002319 22 1 0.000001094 -0.000001026 0.000002188 23 8 -0.000005223 0.000044134 0.000025134 24 1 -0.000000580 0.000001820 -0.000006703 25 1 0.000003700 0.000008289 -0.000033045 26 8 -0.000001712 0.000004336 0.000006349 27 6 -0.000005750 0.000001430 0.000007297 28 1 0.000006965 -0.000010650 0.000004917 29 1 0.000003270 -0.000003150 0.000000349 30 1 -0.000003741 0.000001355 -0.000002691 31 6 -0.000012282 -0.000009032 0.000022203 32 1 -0.000002181 -0.000003848 0.000008556 33 1 -0.000003519 -0.000001074 0.000010735 34 1 -0.000003202 0.000007362 -0.000008308 35 8 0.000000921 0.000008009 -0.000004155 36 17 -0.000003222 -0.000001636 0.000004163 37 1 0.000003048 -0.000000557 -0.000004059 38 35 0.000020129 -0.000000806 -0.000019383 39 1 -0.000001819 0.000002282 0.000004053 40 8 0.000123655 -0.000069558 -0.000029631 41 6 -0.000034893 0.000004710 0.000029130 42 1 0.000050346 -0.000041367 -0.000017195 43 1 -0.000033689 0.000004215 -0.000041864 44 1 0.000000061 0.000017674 -0.000014447 45 1 -0.000136631 0.000111408 0.000040445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136631 RMS 0.000025120 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 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 --- -0.02927 0.00010 0.00026 0.00035 0.00065 Eigenvalues --- 0.00076 0.00078 0.00118 0.00146 0.00193 Eigenvalues --- 0.00227 0.00270 0.00286 0.00311 0.00458 Eigenvalues --- 0.00520 0.00697 0.00753 0.00799 0.00961 Eigenvalues --- 0.01066 0.01193 0.01513 0.01614 0.01890 Eigenvalues --- 0.02003 0.02050 0.02275 0.02541 0.02625 Eigenvalues --- 0.02819 0.03297 0.03493 0.03630 0.03941 Eigenvalues --- 0.04226 0.04628 0.04941 0.04978 0.05022 Eigenvalues --- 0.05229 0.05287 0.05515 0.05744 0.05922 Eigenvalues --- 0.06052 0.06227 0.06296 0.06457 0.06792 Eigenvalues --- 0.07076 0.07276 0.07664 0.08285 0.08797 Eigenvalues --- 0.09356 0.09435 0.09530 0.09669 0.09779 Eigenvalues --- 0.09995 0.10717 0.11240 0.11421 0.11627 Eigenvalues --- 0.12650 0.13115 0.13162 0.13372 0.13662 Eigenvalues --- 0.13949 0.14827 0.15490 0.16156 0.16822 Eigenvalues --- 0.17683 0.18393 0.18789 0.19060 0.19314 Eigenvalues --- 0.20867 0.21980 0.24356 0.25140 0.25779 Eigenvalues --- 0.28018 0.31273 0.32778 0.34837 0.36112 Eigenvalues --- 0.37256 0.40154 0.43374 0.45854 0.48296 Eigenvalues --- 0.51206 0.52385 0.56118 0.59091 0.60535 Eigenvalues --- 0.63169 0.65622 0.67484 0.69657 0.72569 Eigenvalues --- 0.73166 0.74190 0.74899 0.76779 0.77573 Eigenvalues --- 0.80359 0.81781 0.82487 0.83426 0.84738 Eigenvalues --- 0.85075 0.86426 0.86799 0.87159 0.87783 Eigenvalues --- 0.88742 0.89184 0.89868 0.92573 0.93310 Eigenvalues --- 0.94312 1.07383 1.11118 1.15121 Eigenvectors required to have negative eigenvalues: Y9 Z9 Y35 X35 X39 1 0.43501 0.41565 -0.38548 0.37799 0.18698 Z11 Y7 Z8 Z7 X27 1 -0.17734 0.13684 0.13571 0.11164 0.11163 RFO step: Lambda0=8.476845961D-10 Lambda=-3.13158401D-07. Linear search not attempted -- option 19 set. TrRot= -0.000216 0.000018 0.000035 -0.000011 -0.000050 -0.000011 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.69670 -0.00001 0.00000 -0.00048 -0.00073 -1.69743 Y1 2.56404 -0.00002 0.00000 0.00108 0.00114 2.56518 Z1 1.90754 0.00000 0.00000 -0.00004 -0.00009 1.90745 X2 -4.23640 0.00000 0.00000 -0.00053 -0.00072 -4.23712 Y2 3.34118 0.00004 0.00000 -0.00029 -0.00019 3.34100 Z2 0.85236 -0.00001 0.00000 -0.00045 -0.00063 0.85173 X3 -4.02192 0.00000 0.00000 -0.00069 -0.00077 -4.02268 Y3 4.04295 -0.00003 0.00000 -0.00242 -0.00232 4.04063 Z3 -1.07337 0.00007 0.00000 -0.00083 -0.00099 -1.07436 X4 -4.90501 0.00003 0.00000 -0.00051 -0.00072 -4.90573 Y4 4.91473 -0.00006 0.00000 0.00056 0.00068 4.91541 Z4 2.00826 -0.00004 0.00000 -0.00237 -0.00258 2.00568 X5 -6.27922 0.00001 0.00000 0.00005 -0.00018 -6.27940 Y5 1.29632 0.00000 0.00000 -0.00086 -0.00071 1.29561 Z5 0.86289 0.00000 0.00000 0.00153 0.00125 0.86413 X6 -6.22018 0.00000 0.00000 0.00232 0.00198 -6.21821 Y6 0.25675 -0.00001 0.00000 -0.00112 -0.00097 0.25578 Z6 2.65125 0.00001 0.00000 0.00137 0.00109 2.65235 X7 -4.60977 0.00001 0.00000 -0.00018 -0.00042 -4.61019 Y7 -2.69080 0.00000 0.00000 -0.00019 -0.00007 -2.69087 Z7 -0.68480 0.00000 0.00000 -0.00041 -0.00060 -0.68541 X8 -4.11982 0.00001 0.00000 -0.00014 -0.00048 -4.12030 Y8 -2.82768 0.00000 0.00000 -0.00134 -0.00124 -2.82892 Z8 1.31979 0.00000 0.00000 -0.00047 -0.00064 1.31915 X9 -2.14191 -0.00001 0.00000 -0.00015 -0.00032 -2.14223 Y9 -2.53919 0.00000 0.00000 0.00132 0.00138 -2.53781 Z9 -2.08223 0.00001 0.00000 -0.00011 -0.00018 -2.08241 X10 -1.96241 0.00000 0.00000 -0.00025 -0.00031 -1.96272 Y10 -1.12468 0.00000 0.00000 0.00229 0.00234 -1.12234 Z10 -3.54444 0.00000 0.00000 0.00086 0.00079 -3.54364 X11 -0.00170 0.00000 0.00000 -0.00015 -0.00037 -0.00207 Y11 -4.16182 0.00000 0.00000 0.00094 0.00096 -4.16086 Z11 -1.58024 -0.00001 0.00000 -0.00134 -0.00130 -1.58155 X12 2.65895 0.00000 0.00000 0.00003 -0.00016 2.65879 Y12 -3.26008 0.00000 0.00000 0.00101 0.00098 -3.25910 Z12 -2.00173 -0.00001 0.00000 -0.00012 0.00005 -2.00168 X13 2.81082 0.00000 0.00000 0.00075 0.00067 2.81150 Y13 -2.25763 0.00001 0.00000 0.00146 0.00142 -2.25621 Z13 -3.80213 -0.00001 0.00000 0.00021 0.00038 -3.80175 X14 3.53124 0.00000 0.00000 -0.00061 -0.00086 3.53038 Y14 -1.41745 0.00000 0.00000 0.00063 0.00057 -1.41688 Z14 0.04590 -0.00001 0.00000 0.00048 0.00069 0.04659 X15 5.50735 0.00000 0.00000 -0.00056 -0.00078 5.50657 Y15 -0.97966 0.00000 0.00000 0.00078 0.00068 -0.97898 Z15 -0.28644 0.00000 0.00000 0.00109 0.00141 -0.28503 X16 2.06326 -0.00001 0.00000 -0.00075 -0.00095 2.06231 Y16 1.04749 0.00000 0.00000 0.00049 0.00046 1.04795 Z16 0.02637 -0.00001 0.00000 0.00031 0.00045 0.02682 X17 2.32993 0.00000 0.00000 -0.00136 -0.00145 2.32848 Y17 1.80620 0.00000 0.00000 0.00006 0.00003 1.80623 Z17 -1.88062 0.00000 0.00000 0.00007 0.00023 -1.88039 X18 2.75995 0.00000 0.00000 -0.00054 -0.00079 2.75916 Y18 3.04812 0.00000 0.00000 0.00123 0.00119 3.04931 Z18 1.96435 0.00000 0.00000 -0.00056 -0.00039 1.96396 X19 4.40564 0.00000 0.00000 -0.00054 -0.00074 4.40490 Y19 4.14893 0.00000 0.00000 0.00097 0.00089 4.14982 Z19 1.42544 0.00000 0.00000 -0.00111 -0.00085 1.42458 X20 3.10463 0.00000 0.00000 -0.00053 -0.00089 3.10375 Y20 2.18966 0.00000 0.00000 0.00203 0.00198 2.19163 Z20 3.80551 0.00000 0.00000 -0.00018 0.00001 3.80552 X21 0.34693 0.00000 0.00000 -0.00055 -0.00078 0.34615 Y21 4.59664 -0.00001 0.00000 0.00129 0.00130 4.59793 Z21 2.11628 0.00000 0.00000 -0.00133 -0.00127 2.11501 X22 0.16825 0.00000 0.00000 -0.00050 -0.00079 0.16746 Y22 5.69236 0.00000 0.00000 0.00237 0.00238 5.69474 Z22 3.83706 0.00000 0.00000 -0.00201 -0.00196 3.83509 X23 -0.57039 -0.00001 0.00000 -0.00052 -0.00075 -0.57114 Y23 0.60945 0.00004 0.00000 0.00036 0.00039 0.60985 Z23 0.40642 0.00003 0.00000 0.00127 0.00128 0.40770 X24 -0.21763 0.00000 0.00000 -0.00049 -0.00082 -0.21845 Y24 -5.39646 0.00000 0.00000 -0.00031 -0.00029 -5.39675 Z24 0.04103 -0.00001 0.00000 -0.00239 -0.00236 0.03866 X25 -1.95547 0.00000 0.00000 -0.00035 -0.00072 -1.95619 Y25 1.80904 0.00001 0.00000 0.00231 0.00237 1.81141 Z25 3.81836 -0.00003 0.00000 0.00026 0.00020 3.81856 X26 -5.96576 0.00000 0.00000 -0.00115 -0.00132 -5.96708 Y26 -0.46489 0.00000 0.00000 -0.00050 -0.00035 -0.46524 Z26 -1.16740 0.00001 0.00000 0.00105 0.00079 -1.16661 X27 -6.19487 -0.00001 0.00000 0.00055 0.00030 -6.19457 Y27 -4.98153 0.00000 0.00000 -0.00024 -0.00010 -4.98163 Z27 -1.40926 0.00001 0.00000 -0.00191 -0.00219 -1.41145 X28 -5.19694 0.00001 0.00000 0.00115 0.00084 -5.19610 Y28 -6.73979 -0.00001 0.00000 -0.00021 -0.00009 -6.73988 Z28 -1.03474 0.00000 0.00000 -0.00325 -0.00347 -1.03821 X29 -7.90985 0.00000 0.00000 0.00065 0.00034 -7.90950 Y29 -4.93795 0.00000 0.00000 -0.00162 -0.00143 -4.93938 Z29 -0.27667 0.00000 0.00000 -0.00175 -0.00211 -0.27878 X30 -6.69612 0.00000 0.00000 0.00033 0.00018 -6.69594 Y30 -4.90588 0.00000 0.00000 0.00107 0.00123 -4.90465 Z30 -3.40252 0.00000 0.00000 -0.00183 -0.00213 -3.40466 X31 -8.88179 -0.00001 0.00000 -0.00090 -0.00109 -8.88288 Y31 2.45100 -0.00001 0.00000 -0.00193 -0.00172 2.44928 Z31 0.53431 0.00002 0.00000 0.00451 0.00410 0.53841 X32 -10.31619 0.00000 0.00000 -0.00025 -0.00047 -10.31666 Y32 0.97659 0.00000 0.00000 -0.00260 -0.00237 0.97423 Z32 0.49399 0.00001 0.00000 0.00570 0.00522 0.49921 X33 -9.29700 0.00000 0.00000 0.00013 -0.00011 -9.29712 Y33 3.73460 0.00000 0.00000 -0.00262 -0.00240 3.73220 Z33 2.08917 0.00001 0.00000 0.00539 0.00496 2.09413 X34 -8.97686 0.00000 0.00000 -0.00335 -0.00343 -8.98029 Y34 3.51302 0.00001 0.00000 -0.00139 -0.00118 3.51184 Z34 -1.23018 -0.00001 0.00000 0.00488 0.00446 -1.22571 X35 -1.31121 0.00000 0.00000 0.00031 0.00017 -1.31104 Y35 -5.36639 0.00001 0.00000 0.00261 0.00265 -5.36373 Z35 -3.70119 0.00000 0.00000 -0.00244 -0.00247 -3.70367 X36 0.24891 0.00000 0.00000 -0.00070 -0.00075 0.24816 Y36 6.87159 0.00000 0.00000 -0.00039 -0.00038 6.87121 Z36 -0.43322 0.00000 0.00000 -0.00282 -0.00277 -0.43599 X37 3.91782 0.00000 0.00000 0.00003 -0.00019 3.91764 Y37 -4.88503 0.00000 0.00000 0.00101 0.00095 -4.88409 Z37 -2.06925 0.00000 0.00000 -0.00008 0.00015 -2.06910 X38 3.48129 0.00002 0.00000 -0.00160 -0.00205 3.47924 Y38 -3.06054 0.00000 0.00000 0.00035 0.00029 -3.06025 Z38 3.37966 -0.00002 0.00000 0.00029 0.00050 3.38016 X39 -0.54054 0.00000 0.00000 0.00053 0.00047 -0.54006 Y39 -4.90021 0.00000 0.00000 0.00412 0.00415 -4.89606 Z39 -5.29093 0.00000 0.00000 -0.00183 -0.00182 -5.29275 X40 6.03388 0.00012 0.00000 0.00299 0.00304 6.03692 Y40 1.34060 -0.00007 0.00000 -0.00373 -0.00384 1.33676 Z40 -4.86738 -0.00003 0.00000 0.00386 0.00420 -4.86319 X41 6.97291 -0.00003 0.00000 0.00354 0.00360 6.97651 Y41 3.66445 0.00000 0.00000 -0.00216 -0.00229 3.66216 Z41 -3.91923 0.00003 0.00000 -0.00030 0.00008 -3.91915 X42 5.34557 0.00005 0.00000 0.00392 0.00398 5.34955 Y42 4.84929 -0.00004 0.00000 -0.00260 -0.00270 4.84659 Z42 -3.48912 -0.00002 0.00000 0.00105 0.00136 -3.48776 X43 8.07070 -0.00003 0.00000 0.00638 0.00634 8.07704 Y43 3.39627 0.00000 0.00000 0.00011 -0.00004 3.39623 Z43 -2.18948 -0.00004 0.00000 -0.00188 -0.00144 -2.19092 X44 8.14315 0.00000 0.00000 0.00058 0.00073 8.14388 Y44 4.64154 0.00002 0.00000 -0.00279 -0.00295 4.63859 Z44 -5.31035 -0.00001 0.00000 -0.00331 -0.00287 -5.31322 X45 7.43533 -0.00014 0.00000 0.00220 0.00226 7.43759 Y45 0.27807 0.00011 0.00000 -0.00263 -0.00277 0.27530 Z45 -5.28867 0.00004 0.00000 0.00108 0.00149 -5.28718 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.006342 0.001800 NO RMS Displacement 0.001819 0.001200 NO Predicted change in Energy=-7.806687D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898242 1.357433 1.009380 2 6 0 -2.242185 1.767979 0.450718 3 1 0 -2.128711 2.138211 -0.568527 4 1 0 -2.596003 2.601122 1.061361 5 6 0 -3.322918 0.685607 0.457280 6 1 0 -3.290534 0.135353 1.403561 7 6 0 -2.439608 -1.423946 -0.362702 8 1 0 -2.180371 -1.496999 0.698063 9 6 0 -1.133618 -1.342951 -1.101965 10 1 0 -1.038629 -0.593916 -1.875215 11 6 0 -0.001093 -2.201830 -0.836918 12 6 0 1.406970 -1.724643 -1.059245 13 1 0 1.487779 -1.193933 -2.011798 14 6 0 1.868195 -0.749779 0.024652 15 1 0 2.913949 -0.518054 -0.150833 16 6 0 1.091330 0.554549 0.014193 17 1 0 1.232179 0.955817 -0.995060 18 6 0 1.460085 1.613625 1.039285 19 1 0 2.330974 2.195992 0.753857 20 1 0 1.642433 1.159763 2.013795 21 6 0 0.183175 2.433122 1.119214 22 1 0 0.088616 3.013526 2.029444 23 8 0 -0.302234 0.322717 0.215743 24 1 0 -0.115600 -2.855835 0.020459 25 1 0 -1.035171 0.958556 2.020695 26 8 0 -3.157643 -0.246196 -0.617345 27 6 0 -3.278025 -2.636166 -0.746906 28 1 0 -2.749656 -3.566590 -0.549399 29 1 0 -4.185530 -2.613808 -0.147525 30 1 0 -3.543338 -2.595429 -1.801666 31 6 0 -4.700618 1.296101 0.284916 32 1 0 -5.459342 0.515538 0.264172 33 1 0 -4.919823 1.974993 1.108168 34 1 0 -4.752167 1.858388 -0.648619 35 8 0 -0.693775 -2.838366 -1.959896 36 17 0 0.131318 3.636087 -0.230718 37 1 0 2.073124 -2.584547 -1.094918 38 35 0 1.841134 -1.619417 1.788701 39 1 0 -0.285789 -2.590886 -2.800801 40 8 0 3.194600 0.707383 -2.573488 41 6 0 3.691809 1.937934 -2.073923 42 1 0 2.830860 2.564705 -1.845644 43 1 0 4.274186 1.797208 -1.159387 44 1 0 4.309557 2.454638 -2.811633 45 1 0 3.935802 0.145680 -2.797855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512228 0.000000 3 H 2.147895 1.090324 0.000000 4 H 2.105197 1.091879 1.757607 0.000000 5 C 2.575891 1.529560 2.142070 2.136005 0.000000 6 H 2.715127 2.161576 3.041447 2.584471 1.095114 7 C 3.463306 3.299850 3.581617 4.272422 2.429572 8 H 3.144607 3.274917 3.849892 4.135134 2.475310 9 C 3.435877 3.649333 3.659679 4.730144 3.367392 10 H 3.485449 3.526621 3.218731 4.610549 3.506521 11 C 4.108776 4.737075 4.840944 5.779738 4.587675 12 C 4.369485 5.272070 5.259608 6.263625 5.520959 13 H 4.618450 5.361860 5.124960 6.365848 5.724668 14 C 3.614306 4.838994 4.966649 5.677356 5.403254 15 H 4.404128 5.672171 5.714773 6.446568 6.380996 16 C 2.365040 3.574253 3.635410 4.345278 4.438365 17 H 2.952586 3.849816 3.588254 4.646597 4.788654 18 C 2.372391 3.751939 3.967330 4.174624 4.906838 19 H 3.346089 4.603137 4.651970 4.953159 5.859668 20 H 2.739152 4.231240 4.674107 4.577006 5.225157 21 C 1.529259 2.602244 2.877544 2.784852 3.972990 22 H 2.181070 3.078376 3.525928 2.883477 4.419216 23 O 1.433779 2.430516 2.692047 3.341793 3.051977 24 H 4.397968 5.107558 5.416642 6.083935 4.797866 25 H 1.095724 2.139364 3.048194 2.460598 2.784341 26 O 3.212903 2.456770 2.597399 3.352718 1.431920 27 C 4.969581 4.680145 4.914002 5.582488 3.533590 28 H 5.486668 5.451181 5.738526 6.376427 4.407177 29 H 5.283506 4.830583 5.195135 5.584219 3.463529 30 H 5.524819 5.079917 5.092067 6.008204 3.989564 31 C 3.871262 2.508795 2.837643 2.595256 1.516730 32 H 4.697633 3.457384 3.797310 3.630962 2.151865 33 H 4.069920 2.764930 3.260099 2.407149 2.153201 34 H 4.225239 2.741664 2.639552 2.850391 2.154340 35 O 5.144233 5.424670 5.362953 6.506496 5.017322 36 Cl 2.791075 3.096402 2.732303 3.190439 4.594608 37 H 5.366218 6.321026 6.343260 7.303523 6.497730 38 Br 4.119850 5.471576 5.952811 6.166860 5.809755 39 H 5.521032 5.779235 5.544706 6.870977 5.529435 40 O 5.478217 6.311047 5.865558 7.094325 7.187772 41 C 5.559884 6.450968 6.015379 7.057365 7.561858 42 H 4.849213 5.625285 5.139092 6.156528 6.833992 43 H 5.625919 6.712405 6.439137 7.264812 7.846352 44 H 6.551730 7.351174 6.825170 7.918857 8.489401 45 H 6.271473 7.166074 6.761539 7.974160 7.973484 6 7 8 9 10 6 H 0.000000 7 C 2.505030 0.000000 8 H 2.096369 1.094424 0.000000 9 C 3.621509 1.502891 2.087948 0.000000 10 H 4.043919 2.222474 2.956501 1.080737 0.000000 11 C 4.615473 2.603140 2.757210 1.445869 2.177138 12 C 5.620635 3.920683 4.001121 2.569455 2.815192 13 H 6.021956 4.265770 4.570615 2.778799 2.600272 14 C 5.412701 4.377410 4.171655 3.260675 3.476121 15 H 6.429517 5.433793 5.256525 4.238857 4.313018 16 C 4.615929 4.064974 3.921805 3.129970 3.070108 17 H 5.184734 4.420992 4.530835 3.300418 2.886679 18 C 4.988623 5.138094 4.800555 4.478123 4.428445 19 H 6.022433 6.091725 5.830397 5.288818 5.103904 20 H 5.075033 5.383897 4.837702 4.866004 5.038639 21 C 4.174595 4.894082 4.605385 4.574528 4.429714 22 H 4.482663 5.639631 5.221658 5.502587 5.434214 23 O 3.221173 2.820248 2.659210 2.280790 2.398875 24 H 4.576067 2.756471 2.562980 2.141265 3.092223 25 H 2.478947 3.650937 3.015060 3.880417 4.193841 26 O 2.060898 1.402680 2.061520 2.352531 2.488647 27 C 3.507988 1.523165 2.142541 2.529220 3.234001 28 H 4.220306 2.172995 2.482630 2.803833 3.677254 29 H 3.280971 2.123750 2.446005 3.440959 4.119206 30 H 4.218360 2.158983 3.051700 2.804466 3.207028 31 C 2.141737 3.595863 3.784672 4.648819 4.652794 32 H 2.479209 3.643263 3.871720 4.902265 5.034935 33 H 2.475098 4.457320 4.441565 5.498071 5.528429 34 H 3.052321 4.025344 4.436925 4.852627 4.616134 35 O 5.186425 2.756727 3.327759 1.779262 2.272367 36 Cl 5.160918 5.677237 5.705709 5.210562 4.686798 37 H 6.512226 4.716767 4.742338 3.438722 3.775511 38 Br 5.437055 4.794945 4.168571 4.157107 4.771685 39 H 5.842733 3.456156 4.126510 2.272047 2.326234 40 O 7.628964 6.416731 6.667283 5.010261 4.483435 41 C 8.005954 7.198944 7.346099 5.915543 5.369059 42 H 7.343742 6.773942 6.933997 5.616041 4.995068 43 H 8.158152 7.489030 7.480857 6.253658 5.869913 44 H 8.994905 8.160386 8.369741 6.853670 6.226849 45 H 8.358944 7.002825 7.233769 5.548972 5.113046 11 12 13 14 15 11 C 0.000000 12 C 1.503256 0.000000 13 H 2.147776 1.093407 0.000000 14 C 2.518927 1.529026 2.118754 0.000000 15 H 3.435591 2.133555 2.440075 1.085400 0.000000 16 C 3.084705 2.539019 2.705366 1.518191 2.121238 17 H 3.393627 2.686919 2.391760 2.086477 2.390265 18 C 4.495873 3.943435 4.146355 2.604172 2.841505 19 H 5.225892 4.417296 4.455494 3.069768 2.919652 20 H 4.704046 4.221234 4.665748 2.766588 3.019509 21 C 5.034202 4.850811 4.965960 3.764069 4.216584 22 H 5.951808 5.807607 5.999334 4.620450 5.020773 23 O 2.751748 2.956121 3.235168 2.428482 3.344414 24 H 1.084403 2.182562 3.076168 2.893256 3.830500 25 H 4.384440 4.759164 5.221062 3.915627 4.742516 26 O 3.719747 4.818378 4.941927 5.091640 6.095553 27 C 3.306816 4.783054 5.137400 5.535101 6.571320 28 H 3.082180 4.574959 5.071880 5.439532 6.444288 29 H 4.260809 5.735669 6.138240 6.336547 7.402350 30 H 3.692310 5.080846 5.226900 6.002212 6.981210 31 C 5.964861 6.945091 7.054887 6.884960 7.839813 32 H 6.195883 7.342757 7.507652 7.439839 8.447044 33 H 6.739666 7.642858 7.799592 7.394293 8.316750 34 H 6.252481 7.137344 7.078972 7.147379 8.041430 35 O 1.464945 2.542573 2.732403 3.855427 4.655344 36 Cl 5.870800 5.572358 5.323658 4.724170 5.000630 37 H 2.124950 1.088334 1.765532 2.159122 2.422536 38 Br 3.259890 2.882771 3.840532 1.966944 2.475020 39 H 2.022190 2.578532 2.391558 4.001563 4.642983 40 O 4.657429 3.376877 2.616054 3.260828 2.729417 41 C 5.683780 4.434471 3.830170 3.866961 3.214843 42 H 5.635365 4.587417 3.994851 3.925626 3.518905 43 H 5.862960 4.542509 4.175834 3.698362 2.868425 44 H 6.645592 5.381659 4.681264 4.926768 4.226638 45 H 4.985502 3.593865 2.899184 3.611564 2.914010 16 17 18 19 20 16 C 0.000000 17 H 1.095192 0.000000 18 C 1.519353 2.150165 0.000000 19 H 2.185899 2.409169 1.085849 0.000000 20 H 2.160649 3.043536 1.090372 1.770679 0.000000 21 C 2.361112 2.784419 1.519363 2.191519 2.133343 22 H 3.333652 3.832691 2.195692 2.706224 2.418890 23 O 1.427021 2.054575 2.334616 3.276051 2.777655 24 H 3.617657 4.168510 4.847356 5.660791 4.815506 25 H 2.951487 3.773017 2.760178 3.803558 2.685162 26 O 4.369645 4.567060 5.246596 6.161931 5.651579 27 C 5.463625 5.771123 6.610664 7.554000 6.800107 28 H 5.661678 6.042002 6.861520 7.792216 6.942537 29 H 6.157100 6.543095 7.152109 8.149324 7.271608 30 H 5.890658 6.005624 7.128911 7.999747 7.453283 31 C 5.845498 6.078833 6.214834 7.104435 6.575858 32 H 6.555556 6.823193 7.048764 7.984532 7.342440 33 H 6.272830 6.580988 6.390505 7.262811 6.674426 34 H 6.023767 6.061934 6.442127 7.228540 6.961855 35 O 4.312250 4.363030 5.783979 6.469801 6.101895 36 Cl 3.236893 2.996658 2.732926 2.807445 3.667900 37 H 3.471020 3.640239 4.749241 5.132058 4.885638 38 Br 2.904688 3.840831 3.340566 3.983490 2.795352 39 H 4.440092 4.259581 5.955858 6.511317 6.400449 40 O 3.338143 2.530662 4.108764 3.746069 4.863850 41 C 3.610606 2.859769 3.844195 3.148779 4.638419 42 H 3.244331 2.422353 3.332625 2.672684 4.275686 43 H 3.612764 3.160498 3.575895 2.756013 4.171516 44 H 4.685362 3.875133 4.863781 4.085879 5.663480 45 H 4.020674 3.349026 4.796633 4.403853 5.425854 21 22 23 24 25 21 C 0.000000 22 H 1.083664 0.000000 23 O 2.346421 3.268444 0.000000 24 H 5.410138 6.207022 3.190009 0.000000 25 H 2.114564 2.342195 2.049229 4.404105 0.000000 26 O 4.621195 5.307492 3.028375 4.058452 3.593824 27 C 6.415605 7.138726 4.305463 3.261600 5.060834 28 H 6.883481 7.616045 4.658543 2.787142 5.479214 29 H 6.794241 7.394214 4.882123 4.080579 5.233328 30 H 6.906863 7.702523 4.805233 3.890673 5.790696 31 C 5.083336 5.378633 4.505335 6.191195 4.069689 32 H 6.020484 6.335296 5.160939 6.323064 4.780683 33 H 5.123533 5.197284 4.984833 6.899316 4.117811 34 H 5.273817 5.651508 4.786158 6.646000 4.663796 35 O 6.167539 7.125419 3.857350 2.063103 5.511649 36 Cl 1.808903 2.344725 3.371308 6.501470 3.687646 37 H 5.800973 6.711060 3.976473 2.471472 5.649967 38 Br 4.429460 4.959177 3.292432 2.912769 3.869483 39 H 6.389609 7.408163 4.193911 2.838780 6.033816 40 O 5.067830 6.012687 4.489501 5.512033 6.249845 41 C 4.769890 5.565744 4.878921 6.470164 6.330041 42 H 3.977176 4.768400 4.369451 6.445636 5.698639 43 H 4.725757 5.400654 5.000872 6.504849 6.245440 44 H 5.699039 6.447070 5.914280 7.470199 7.359060 45 H 5.887107 6.806482 5.203275 5.776318 6.970636 26 27 28 29 30 26 O 0.000000 27 C 2.396504 0.000000 28 H 3.346055 1.088058 0.000000 29 H 2.623522 1.087806 1.769471 0.000000 30 H 2.658998 1.088379 1.772359 1.774523 0.000000 31 C 2.360832 4.307104 5.305477 3.967330 4.564771 32 H 2.579755 3.964046 4.966695 3.403660 4.197247 33 H 3.319089 5.234461 6.177886 4.813839 5.590224 34 H 2.640599 4.731149 5.783621 4.535715 4.756813 35 O 3.820004 2.861919 2.597395 3.940491 2.864274 36 Cl 5.102830 7.157599 7.764028 7.596268 7.402889 37 H 5.749511 5.362702 4.951889 6.330020 5.660764 38 Br 5.715117 5.802489 5.507590 6.407688 6.544912 39 H 4.302626 3.629602 3.477277 4.716818 3.407332 40 O 6.714670 7.510699 7.595917 8.448782 7.543479 41 C 7.335328 8.441679 8.609090 9.299560 8.542415 42 H 6.728450 8.097824 8.391376 8.884274 8.201177 43 H 7.726667 8.767031 8.858711 9.594149 8.990075 44 H 8.238232 9.367538 9.550150 10.244662 9.391015 45 H 7.431363 7.999023 7.970688 8.977475 8.027678 31 32 33 34 35 31 C 0.000000 32 H 1.088748 0.000000 33 H 1.089352 1.770146 0.000000 34 H 1.091015 1.771026 1.768617 0.000000 35 O 6.179627 6.237450 7.102177 6.344248 0.000000 36 Cl 5.393424 6.421700 5.483236 5.213759 6.751991 37 H 7.927607 8.258069 8.633904 8.156191 2.910041 38 Br 7.318206 7.757524 7.687226 7.842657 4.686532 39 H 6.642366 6.768278 7.589568 6.661565 0.966861 40 O 8.417335 9.109327 9.000293 8.257180 5.297951 41 C 8.741219 9.551621 9.180810 8.563793 6.485321 42 H 7.929174 8.796469 8.315398 7.709347 6.452075 43 H 9.104077 9.920220 9.471177 9.040999 6.841782 44 H 9.597608 10.423631 10.038742 9.335361 7.333121 45 H 9.242008 9.888455 9.850152 9.112266 5.571327 36 37 38 39 40 36 Cl 0.000000 37 H 6.573716 0.000000 38 Br 5.884033 3.049681 0.000000 39 H 6.749407 2.911108 5.150834 0.000000 40 O 4.842476 3.778979 5.125871 4.800350 0.000000 41 C 4.354104 4.902186 5.567729 6.071231 1.418110 42 H 3.323156 5.258570 5.629822 6.099668 2.027735 43 H 4.626797 4.903938 5.126820 6.537811 2.086361 44 H 5.051200 5.774264 6.622243 6.824561 2.086322 45 H 5.766041 3.718025 5.342256 5.030968 0.956677 41 42 43 44 45 41 C 0.000000 42 H 1.089123 0.000000 43 H 1.093317 1.772905 0.000000 44 H 1.092159 1.769688 1.778590 0.000000 45 H 1.948277 2.824763 2.350877 2.339052 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 0.844851 1.384124 -1.003362 2 6 0 2.164665 1.846726 -0.428101 3 1 0 2.024549 2.209676 0.590448 4 1 0 2.491993 2.694813 -1.032919 5 6 0 3.287833 0.808444 -0.424012 6 1 0 3.288564 0.259610 -1.371670 7 6 0 2.480083 -1.336699 0.381421 8 1 0 2.236408 -1.417509 -0.682467 9 6 0 1.163335 -1.309755 1.105389 10 1 0 1.029415 -0.566976 1.878912 11 6 0 0.069254 -2.212584 0.825348 12 6 0 -1.359276 -1.792605 1.031980 13 1 0 -1.472394 -1.267841 1.984537 14 6 0 -1.846412 -0.834359 -0.055395 15 1 0 -2.902581 -0.645047 0.108195 16 6 0 -1.122522 0.499955 -0.033257 17 1 0 -1.291112 0.892846 0.975039 18 6 0 -1.521325 1.545902 -1.060577 19 1 0 -2.418094 2.092300 -0.784313 20 1 0 -1.673953 1.087455 -2.038045 21 6 0 -0.277372 2.415981 -1.123861 22 1 0 -0.195460 3.001887 -2.031789 23 8 0 0.281464 0.324504 -0.218809 24 1 0 0.219858 -2.859428 -0.031881 25 1 0 1.009453 0.993471 -2.013762 26 8 0 3.147399 -0.131801 0.646788 27 6 0 3.361767 -2.515351 0.773140 28 1 0 2.873389 -3.465677 0.567620 29 1 0 4.274603 -2.455292 0.184546 30 1 0 3.612874 -2.466575 1.831032 31 6 0 4.637897 1.473111 -0.234237 32 1 0 5.426944 0.723457 -0.206056 33 1 0 4.839389 2.162199 -1.053533 34 1 0 4.655981 2.034765 0.700927 35 8 0 0.773654 -2.823615 1.955183 36 17 0 -0.289482 3.616812 0.228910 37 1 0 -1.990870 -2.678537 1.058134 38 35 0 -1.763940 -1.697979 -1.820679 39 1 0 0.346281 -2.594664 2.791696 40 8 0 -3.260364 0.562366 2.529736 41 6 0 -3.800520 1.773253 2.026722 42 1 0 -2.962720 2.434488 1.809821 43 1 0 -4.366058 1.611554 1.105113 44 1 0 -4.447035 2.263074 2.758094 45 1 0 -3.981079 -0.029056 2.744263 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2520244 0.2095301 0.1596347 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 2488.2893782155 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 = 2488.2449279654 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= 1.10D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.62D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000091 0.000159 -0.000052 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= 25317075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2903. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1866 853. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2903. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2886 2719. Error on total polarization charges = 0.01631 SCF Done: E(RwB97XD) = -3883.72108237 A.U. after 8 cycles NFock= 8 Conv=0.65D-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 0.000008885 0.000007128 0.000004730 2 6 0.000002371 -0.000042136 0.000016826 3 1 -0.000000469 0.000022833 -0.000055740 4 1 -0.000024651 0.000045450 0.000045910 5 6 -0.000003416 -0.000008389 0.000019775 6 1 -0.000001796 0.000002094 -0.000001022 7 6 0.000002650 -0.000004149 0.000012207 8 1 0.000000102 -0.000001051 0.000001589 9 6 -0.000005956 0.000014200 -0.000010674 10 1 -0.000002123 0.000010561 -0.000002359 11 6 0.000012153 -0.000004876 0.000004529 12 6 -0.000000497 0.000004285 -0.000003835 13 1 -0.000000062 0.000001955 -0.000009192 14 6 0.000005144 0.000003023 -0.000001722 15 1 0.000000670 0.000002700 -0.000008493 16 6 0.000005027 0.000002573 -0.000000106 17 1 0.000001676 0.000003740 -0.000006014 18 6 0.000003364 -0.000002189 -0.000002306 19 1 0.000000007 0.000000316 -0.000001304 20 1 0.000001804 -0.000001860 -0.000000622 21 6 -0.000002940 0.000004331 0.000002703 22 1 0.000000825 -0.000001288 0.000000833 23 8 0.000009967 -0.000031647 -0.000020033 24 1 0.000003367 -0.000009457 0.000009390 25 1 0.000001173 -0.000010322 0.000029036 26 8 -0.000007232 -0.000003952 0.000000652 27 6 0.000002470 -0.000005159 0.000000359 28 1 0.000003259 -0.000002589 0.000001303 29 1 -0.000002822 -0.000002416 0.000005125 30 1 0.000001294 -0.000001336 0.000005429 31 6 0.000009716 -0.000001014 0.000007290 32 1 0.000000098 -0.000004066 0.000003409 33 1 0.000003055 -0.000002973 0.000002740 34 1 0.000001282 -0.000008525 0.000014879 35 8 -0.000011809 -0.000014486 0.000012279 36 17 -0.000006672 0.000002008 0.000005148 37 1 -0.000000288 -0.000000445 -0.000004094 38 35 0.000017147 0.000000321 -0.000019253 39 1 0.000007658 0.000004275 -0.000027036 40 8 -0.000114907 0.000166408 0.000034519 41 6 -0.000000414 -0.000048633 -0.000017730 42 1 -0.000030777 0.000006049 0.000007583 43 1 -0.000008979 0.000003454 -0.000018529 44 1 -0.000001213 -0.000013731 -0.000007702 45 1 0.000121855 -0.000081017 -0.000030475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166408 RMS 0.000025324 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 3 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02927 -0.00004 0.00026 0.00036 0.00062 Eigenvalues --- 0.00072 0.00100 0.00119 0.00149 0.00193 Eigenvalues --- 0.00228 0.00270 0.00286 0.00313 0.00458 Eigenvalues --- 0.00521 0.00699 0.00756 0.00809 0.00962 Eigenvalues --- 0.01066 0.01193 0.01513 0.01613 0.01890 Eigenvalues --- 0.02003 0.02050 0.02275 0.02541 0.02625 Eigenvalues --- 0.02819 0.03297 0.03493 0.03630 0.03941 Eigenvalues --- 0.04226 0.04628 0.04941 0.04978 0.05022 Eigenvalues --- 0.05230 0.05287 0.05515 0.05744 0.05922 Eigenvalues --- 0.06052 0.06227 0.06296 0.06458 0.06792 Eigenvalues --- 0.07076 0.07276 0.07664 0.08285 0.08797 Eigenvalues --- 0.09356 0.09435 0.09530 0.09669 0.09779 Eigenvalues --- 0.09995 0.10717 0.11240 0.11421 0.11627 Eigenvalues --- 0.12650 0.13115 0.13163 0.13372 0.13662 Eigenvalues --- 0.13949 0.14827 0.15490 0.16156 0.16822 Eigenvalues --- 0.17683 0.18393 0.18790 0.19060 0.19314 Eigenvalues --- 0.20867 0.21980 0.24357 0.25141 0.25779 Eigenvalues --- 0.28019 0.31274 0.32778 0.34837 0.36111 Eigenvalues --- 0.37256 0.40154 0.43374 0.45854 0.48296 Eigenvalues --- 0.51206 0.52385 0.56118 0.59091 0.60535 Eigenvalues --- 0.63168 0.65621 0.67485 0.69657 0.72569 Eigenvalues --- 0.73166 0.74191 0.74899 0.76779 0.77573 Eigenvalues --- 0.80359 0.81782 0.82486 0.83427 0.84737 Eigenvalues --- 0.85075 0.86426 0.86799 0.87159 0.87783 Eigenvalues --- 0.88742 0.89184 0.89868 0.92572 0.93310 Eigenvalues --- 0.94312 1.07383 1.11118 1.15145 Eigenvectors required to have negative eigenvalues: Y9 Z9 Y35 X35 X39 1 0.43534 0.41553 -0.38485 0.37800 0.18700 Z11 Y7 Z8 X27 Z7 1 -0.17771 0.13676 0.13559 0.11171 0.11156 RFO step: Lambda0=1.399976590D-09 Lambda=-3.63619475D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.019 TrRot= -0.002408 0.004241 -0.003155 -1.462129 -0.000940 1.462563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.69743 0.00001 0.00000 -0.00254 -0.00625 -1.70369 Y1 2.56518 0.00001 0.00000 0.00652 0.01179 2.57697 Z1 1.90745 0.00000 0.00000 -0.00900 -0.01473 1.89272 X2 -4.23712 0.00000 0.00000 -0.01772 -0.02166 -4.25878 Y2 3.34100 -0.00004 0.00000 0.00072 0.00393 3.34492 Z2 0.85173 0.00002 0.00000 0.02205 0.01534 0.86707 X3 -4.02268 0.00000 0.00000 -0.04246 -0.04652 -4.06920 Y3 4.04063 0.00002 0.00000 0.02023 0.02172 4.06236 Z3 -1.07436 -0.00006 0.00000 0.02481 0.01745 -1.05691 X4 -4.90573 -0.00002 0.00000 -0.01717 -0.02191 -4.92765 Y4 4.91541 0.00005 0.00000 -0.01369 -0.00967 4.90574 Z4 2.00568 0.00005 0.00000 0.04504 0.03681 2.04249 X5 -6.27940 0.00000 0.00000 -0.00317 -0.00622 -6.28563 Y5 1.29561 -0.00001 0.00000 -0.01358 -0.01124 1.28437 Z5 0.86413 0.00002 0.00000 0.02492 0.01993 0.88406 X6 -6.21821 0.00000 0.00000 0.01727 0.01449 -6.20372 Y6 0.25578 0.00000 0.00000 -0.02361 -0.01957 0.23622 Z6 2.65235 0.00000 0.00000 0.01836 0.01436 2.66671 X7 -4.61019 0.00000 0.00000 -0.00425 -0.00542 -4.61561 Y7 -2.69087 0.00000 0.00000 -0.00329 -0.00169 -2.69256 Z7 -0.68541 0.00001 0.00000 -0.00249 -0.00359 -0.68900 X8 -4.12030 0.00000 0.00000 0.00036 -0.00094 -4.12125 Y8 -2.82892 0.00000 0.00000 -0.01334 -0.00966 -2.83858 Z8 1.31915 0.00000 0.00000 -0.00428 -0.00520 1.31395 X9 -2.14223 -0.00001 0.00000 -0.00794 -0.00903 -2.15126 Y9 -2.53781 0.00001 0.00000 0.00079 0.00214 -2.53567 Z9 -2.08241 -0.00001 0.00000 -0.00906 -0.01006 -2.09247 X10 -1.96272 0.00000 0.00000 -0.01445 -0.01601 -1.97873 Y10 -1.12234 0.00001 0.00000 -0.00254 -0.00248 -1.12482 Z10 -3.54364 0.00000 0.00000 -0.01312 -0.01543 -3.55907 X11 -0.00207 0.00001 0.00000 -0.00395 -0.00439 -0.00646 Y11 -4.16086 0.00000 0.00000 0.00573 0.00849 -4.15237 Z11 -1.58155 0.00000 0.00000 -0.00815 -0.00742 -1.58897 X12 2.65879 0.00000 0.00000 -0.00583 -0.00662 2.65216 Y12 -3.25910 0.00000 0.00000 0.00936 0.01287 -3.24623 Z12 -2.00168 0.00000 0.00000 -0.01167 -0.01151 -2.01320 X13 2.81150 0.00000 0.00000 -0.00867 -0.00971 2.80178 Y13 -2.25621 0.00000 0.00000 0.00515 0.00704 -2.24917 Z13 -3.80175 -0.00001 0.00000 -0.01435 -0.01511 -3.81686 X14 3.53038 0.00001 0.00000 -0.00748 -0.00929 3.52109 Y14 -1.41688 0.00000 0.00000 0.01468 0.02048 -1.39640 Z14 0.04659 0.00000 0.00000 -0.01558 -0.01707 0.02952 X15 5.50657 0.00000 0.00000 -0.00686 -0.00882 5.49774 Y15 -0.97898 0.00000 0.00000 0.01242 0.01877 -0.96021 Z15 -0.28503 -0.00001 0.00000 -0.01467 -0.01636 -0.30140 X16 2.06231 0.00001 0.00000 -0.00570 -0.00857 2.05374 Y16 1.04795 0.00000 0.00000 0.01599 0.02113 1.06907 Z16 0.02682 0.00000 0.00000 -0.02443 -0.02837 -0.00155 X17 2.32848 0.00000 0.00000 -0.00021 -0.00321 2.32527 Y17 1.80623 0.00000 0.00000 0.01199 0.01546 1.82169 Z17 -1.88039 -0.00001 0.00000 -0.02550 -0.03011 -1.91050 X18 2.75916 0.00000 0.00000 -0.00642 -0.01036 2.74880 Y18 3.04931 0.00000 0.00000 0.01876 0.02600 3.07531 Z18 1.96396 0.00000 0.00000 -0.02620 -0.03195 1.93202 X19 4.40490 0.00000 0.00000 -0.01037 -0.01473 4.39017 Y19 4.14982 0.00000 0.00000 0.02231 0.02976 4.17958 Z19 1.42458 0.00000 0.00000 -0.03094 -0.03754 1.38704 X20 3.10375 0.00000 0.00000 0.00069 -0.00307 3.10068 Y20 2.19163 0.00000 0.00000 0.02084 0.02996 2.22160 Z20 3.80552 0.00000 0.00000 -0.02661 -0.03151 3.77401 X21 0.34615 0.00000 0.00000 -0.00942 -0.01404 0.33211 Y21 4.59793 0.00000 0.00000 0.01318 0.01952 4.61746 Z21 2.11501 0.00000 0.00000 -0.01972 -0.02715 2.08786 X22 0.16746 0.00000 0.00000 -0.00598 -0.01126 0.15620 Y22 5.69474 0.00000 0.00000 0.01599 0.02386 5.71860 Z22 3.83509 0.00000 0.00000 -0.02111 -0.02958 3.80551 X23 -0.57114 0.00001 0.00000 -0.00811 -0.01083 -0.58197 Y23 0.60985 -0.00003 0.00000 0.01997 0.02431 0.63416 Z23 0.40770 -0.00002 0.00000 -0.03173 -0.03553 0.37217 X24 -0.21845 0.00000 0.00000 -0.00030 -0.00037 -0.21882 Y24 -5.39675 -0.00001 0.00000 0.00941 0.01359 -5.38316 Z24 0.03866 0.00001 0.00000 -0.00452 -0.00267 0.03599 X25 -1.95619 0.00000 0.00000 0.02072 0.01714 -1.93905 Y25 1.81141 -0.00001 0.00000 -0.00349 0.00346 1.81487 Z25 3.81856 0.00003 0.00000 -0.00885 -0.01389 3.80467 X26 -5.96708 -0.00001 0.00000 -0.00303 -0.00512 -5.97220 Y26 -0.46524 0.00000 0.00000 0.00080 0.00137 -0.46387 Z26 -1.16661 0.00000 0.00000 0.01178 0.00845 -1.15816 X27 -6.19457 0.00000 0.00000 -0.00788 -0.00798 -6.20255 Y27 -4.98163 -0.00001 0.00000 0.00132 0.00154 -4.98009 Z27 -1.41145 0.00000 0.00000 -0.01063 -0.00976 -1.42120 X28 -5.19610 0.00000 0.00000 -0.00929 -0.00866 -5.20476 Y28 -6.73988 0.00000 0.00000 -0.00153 -0.00053 -6.74041 Z28 -1.03821 0.00000 0.00000 -0.01971 -0.01709 -1.05530 X29 -7.90950 0.00000 0.00000 -0.00671 -0.00695 -7.91645 Y29 -4.93938 0.00000 0.00000 -0.00164 -0.00110 -4.94048 Z29 -0.27878 0.00001 0.00000 -0.00853 -0.00787 -0.28665 X30 -6.69594 0.00000 0.00000 -0.01001 -0.00994 -6.70588 Y30 -4.90465 0.00000 0.00000 0.01081 0.00895 -4.89570 Z30 -3.40466 0.00001 0.00000 -0.00976 -0.00902 -3.41367 X31 -8.88288 0.00001 0.00000 -0.01385 -0.01737 -8.90025 Y31 2.44928 0.00000 0.00000 -0.03057 -0.02964 2.41964 Z31 0.53841 0.00001 0.00000 0.05130 0.04498 0.58339 X32 -10.31666 0.00000 0.00000 -0.00343 -0.00630 -10.32297 Y32 0.97423 0.00000 0.00000 -0.04090 -0.04062 0.93360 Z32 0.49921 0.00000 0.00000 0.05484 0.04977 0.54898 X33 -9.29712 0.00000 0.00000 -0.01102 -0.01525 -9.31237 Y33 3.73220 0.00000 0.00000 -0.04164 -0.03943 3.69277 Z33 2.09413 0.00000 0.00000 0.06133 0.05379 2.14792 X34 -8.98029 0.00000 0.00000 -0.03535 -0.03916 -9.01945 Y34 3.51184 -0.00001 0.00000 -0.02217 -0.02293 3.48891 Z34 -1.22571 0.00001 0.00000 0.05767 0.05034 -1.17537 X35 -1.31104 -0.00001 0.00000 -0.00306 -0.00276 -1.31380 Y35 -5.36373 -0.00001 0.00000 -0.00292 -0.00271 -5.36645 Z35 -3.70367 0.00001 0.00000 -0.00372 -0.00199 -3.70566 X36 0.24816 -0.00001 0.00000 -0.02569 -0.03104 0.21712 Y36 6.87121 0.00000 0.00000 0.00616 0.01006 6.88127 Z36 -0.43599 0.00001 0.00000 -0.02517 -0.03473 -0.47072 X37 3.91764 0.00000 0.00000 -0.00348 -0.00356 3.91407 Y37 -4.88409 0.00000 0.00000 0.01102 0.01502 -4.86906 Z37 -2.06910 0.00000 0.00000 -0.00885 -0.00705 -2.07615 X38 3.47924 0.00002 0.00000 -0.01362 -0.01506 3.46418 Y38 -3.06025 0.00000 0.00000 0.02378 0.03267 -3.02758 Z38 3.38016 -0.00002 0.00000 -0.01108 -0.01105 3.36911 X39 -0.54006 0.00001 0.00000 -0.00599 -0.00574 -0.54580 Y39 -4.89606 0.00000 0.00000 -0.00460 -0.00554 -4.90161 Z39 -5.29275 -0.00003 0.00000 -0.00613 -0.00476 -5.29751 X40 6.03692 -0.00011 0.00000 0.05206 0.04957 6.08649 Y40 1.33676 0.00017 0.00000 -0.01491 -0.01255 1.32421 Z40 -4.86319 0.00003 0.00000 0.01597 0.01220 -4.85099 X41 6.97651 0.00000 0.00000 0.07418 0.07060 7.04710 Y41 3.66216 -0.00005 0.00000 -0.03422 -0.03055 3.63162 Z41 -3.91915 -0.00002 0.00000 0.03334 0.02751 -3.89163 X42 5.34955 -0.00003 0.00000 0.08607 0.08192 5.43147 Y42 4.84659 0.00001 0.00000 -0.01473 -0.01136 4.83523 Z42 -3.48776 0.00001 0.00000 0.02366 0.01654 -3.47122 X43 8.07704 -0.00001 0.00000 0.05375 0.05011 8.12715 Y43 3.39623 0.00000 0.00000 -0.05589 -0.05013 3.34610 Z43 -2.19092 -0.00002 0.00000 0.04156 0.03611 -2.15481 X44 8.14388 0.00000 0.00000 0.10160 0.09773 8.24161 Y44 4.63859 -0.00001 0.00000 -0.04604 -0.04314 4.59545 Z44 -5.31322 -0.00001 0.00000 0.04764 0.04104 -5.27218 X45 7.43759 0.00012 0.00000 0.04458 0.04261 7.48019 Y45 0.27530 -0.00008 0.00000 -0.04193 -0.03934 0.23595 Z45 -5.28718 -0.00003 0.00000 0.04611 0.04350 -5.24368 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.097730 0.001800 NO RMS Displacement 0.025496 0.001200 NO Predicted change in Energy=-2.256669D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901551 1.363672 1.001582 2 6 0 -2.253650 1.770057 0.458834 3 1 0 -2.153330 2.149706 -0.559295 4 1 0 -2.607598 2.596005 1.080839 5 6 0 -3.326210 0.679659 0.467826 6 1 0 -3.282867 0.125000 1.411160 7 6 0 -2.442477 -1.424840 -0.364603 8 1 0 -2.180871 -1.502111 0.695311 9 6 0 -1.138398 -1.341817 -1.107287 10 1 0 -1.047101 -0.595230 -1.883378 11 6 0 -0.003419 -2.197339 -0.840845 12 6 0 1.403464 -1.717831 -1.065338 13 1 0 1.482640 -1.190208 -2.019795 14 6 0 1.863281 -0.738941 0.015621 15 1 0 2.909280 -0.508123 -0.159492 16 6 0 1.086792 0.565729 -0.000818 17 1 0 1.230480 0.963997 -1.010995 18 6 0 1.454603 1.627386 1.022380 19 1 0 2.323176 2.211740 0.733990 20 1 0 1.640809 1.175618 1.997118 21 6 0 0.175743 2.443454 1.104847 22 1 0 0.082658 3.026151 2.013788 23 8 0 -0.307966 0.335581 0.196941 24 1 0 -0.115796 -2.848643 0.019047 25 1 0 -1.026102 0.960390 2.013343 26 8 0 -3.160352 -0.245471 -0.612872 27 6 0 -3.282249 -2.635351 -0.752068 28 1 0 -2.754239 -3.566872 -0.558442 29 1 0 -4.189206 -2.614391 -0.151688 30 1 0 -3.548599 -2.590693 -1.806439 31 6 0 -4.709810 1.280416 0.308719 32 1 0 -5.462678 0.494042 0.290509 33 1 0 -4.927892 1.954129 1.136630 34 1 0 -4.772887 1.846252 -0.621981 35 8 0 -0.695235 -2.839802 -1.960950 36 17 0 0.114893 3.641412 -0.249094 37 1 0 2.071239 -2.576597 -1.098649 38 35 0 1.833167 -1.602127 1.782854 39 1 0 -0.288825 -2.593819 -2.803322 40 8 0 3.220832 0.700741 -2.567032 41 6 0 3.729167 1.921769 -2.059363 42 1 0 2.874208 2.558691 -1.836889 43 1 0 4.300703 1.770677 -1.140276 44 1 0 4.361273 2.431808 -2.789918 45 1 0 3.958348 0.124861 -2.774837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512578 0.000000 3 H 2.149683 1.091231 0.000000 4 H 2.106068 1.092868 1.759427 0.000000 5 C 2.575217 1.529521 2.142817 2.136486 0.000000 6 H 2.715277 2.161580 3.042693 2.582822 1.095173 7 C 3.466514 3.304705 3.591502 4.275952 2.429576 8 H 3.153280 3.281510 3.861420 4.138271 2.474606 9 C 3.438473 3.657907 3.677107 4.738448 3.369550 10 H 3.490198 3.540664 3.242162 4.626632 3.513950 11 C 4.108769 4.742672 4.857796 5.783664 4.585922 12 C 4.368171 5.278537 5.278703 6.269281 5.519817 13 H 4.619025 5.372767 5.148627 6.378039 5.727975 14 C 3.610734 4.841552 4.980760 5.678496 5.398864 15 H 4.401607 5.676995 5.731834 6.450580 6.378534 16 C 2.365382 3.580536 3.649558 4.352071 4.439279 17 H 2.959014 3.866431 3.613877 4.665840 4.799082 18 C 2.370958 3.753542 3.973877 4.176496 4.905292 19 H 3.345100 4.606314 4.659994 4.957873 5.859496 20 H 2.736796 4.229242 4.677563 4.572312 5.220728 21 C 1.528775 2.602450 2.877540 2.787622 3.972461 22 H 2.181070 3.074734 3.519738 2.879739 4.417738 23 O 1.434141 2.431459 2.695980 3.343516 3.049847 24 H 4.396179 5.108446 5.428583 6.081174 4.791355 25 H 1.096271 2.139844 3.050177 2.458848 2.785306 26 O 3.209047 2.456220 2.598814 3.353831 1.432230 27 C 4.973449 4.683153 4.920202 5.584066 3.532614 28 H 5.493305 5.456029 5.748074 6.378856 4.406065 29 H 5.288071 4.831408 5.196879 5.582906 3.461116 30 H 5.525291 5.081781 5.096422 6.010299 3.989604 31 C 3.871670 2.508985 2.836318 2.597352 1.516763 32 H 4.697420 3.457515 3.796732 3.632403 2.151834 33 H 4.071645 2.764934 3.257699 2.408087 2.153359 34 H 4.225645 2.742357 2.637819 2.854856 2.154412 35 O 5.146685 5.434594 5.383852 6.515951 5.020716 36 Cl 2.790242 3.100504 2.732444 3.205239 4.596428 37 H 5.364157 6.326438 6.362062 7.307360 6.495345 38 Br 4.109141 5.461385 5.954332 6.151223 5.792670 39 H 5.523990 5.791857 5.568937 6.884598 5.535501 40 O 5.492589 6.345806 5.917105 7.132292 7.216272 41 C 5.578926 6.492952 6.075025 7.104228 7.596570 42 H 4.872510 5.673378 5.203427 6.210051 6.876603 43 H 5.640626 6.746606 6.491206 7.303365 7.870586 44 H 6.573714 7.399291 6.891685 7.973386 8.531139 45 H 6.278107 7.193902 6.808909 8.005276 7.992963 6 7 8 9 10 6 H 0.000000 7 C 2.502317 0.000000 8 H 2.091489 1.094453 0.000000 9 C 3.618408 1.503029 2.088494 0.000000 10 H 4.046154 2.223063 2.959309 1.080761 0.000000 11 C 4.606470 2.602416 2.753982 1.446059 2.177820 12 C 5.611664 3.920222 3.999235 2.569866 2.816858 13 H 6.017581 4.266293 4.570601 2.779477 2.602344 14 C 5.401552 4.376595 4.171279 3.261052 3.478099 15 H 6.419539 5.433575 5.256266 4.239936 4.316517 16 C 4.613226 4.068224 3.929146 3.132807 3.073330 17 H 5.190477 4.428880 4.542079 3.307209 2.894756 18 C 4.985172 5.140723 4.808055 4.480547 4.431926 19 H 6.020031 6.094512 5.837862 5.291556 5.107687 20 H 5.068505 5.386403 4.844603 4.868142 5.041728 21 C 4.175050 4.896739 4.613982 4.576983 4.433783 22 H 4.484039 5.643082 5.231358 5.505564 5.438627 23 O 3.220048 2.823217 2.670817 2.281292 2.395926 24 H 4.561893 2.754605 2.556368 2.141231 3.092640 25 H 2.480623 3.653774 3.022352 3.879575 4.195811 26 O 2.061302 1.402817 2.061522 2.352599 2.490452 27 C 3.507006 1.523379 2.142936 2.528934 3.230765 28 H 4.217665 2.173262 2.482717 2.804112 3.674293 29 H 3.281494 2.124011 2.447035 3.440936 4.116866 30 H 4.218832 2.159076 3.051957 2.803136 3.200825 31 C 2.141618 3.593407 3.779874 4.651469 4.662486 32 H 2.478633 3.637704 3.862480 4.901389 5.040796 33 H 2.475315 4.455156 4.436945 5.500789 5.538973 34 H 3.052299 4.024562 4.434563 4.858890 4.629626 35 O 5.182375 2.757408 3.324493 1.780195 2.273308 36 Cl 5.163949 5.676302 5.711241 5.209588 4.687244 37 H 6.501094 4.715825 4.738487 3.438972 3.776991 38 Br 5.412479 4.787915 4.159958 4.153417 4.769805 39 H 5.841072 3.457178 4.124573 2.272843 2.327152 40 O 7.645626 6.437536 6.683849 5.030486 4.512447 41 C 8.027548 7.222271 7.364763 5.937224 5.401758 42 H 7.374432 6.804652 6.961033 5.643340 5.032499 43 H 8.168759 7.502232 7.489415 6.266780 5.894805 44 H 9.022378 8.188218 8.391794 6.878799 6.263808 45 H 8.364077 7.012943 7.237333 5.559558 5.134954 11 12 13 14 15 11 C 0.000000 12 C 1.503212 0.000000 13 H 2.147698 1.093454 0.000000 14 C 2.518934 1.529094 2.119303 0.000000 15 H 3.435332 2.133408 2.441570 1.085383 0.000000 16 C 3.086868 2.539317 2.704862 1.518344 2.121273 17 H 3.397867 2.687950 2.392041 2.086714 2.389679 18 C 4.497327 3.943559 4.146618 2.603859 2.841356 19 H 5.228110 4.418708 4.456802 3.071494 2.922240 20 H 4.704717 4.219837 4.664519 2.764301 3.015787 21 C 5.035352 4.851112 4.967379 3.763221 4.216940 22 H 5.953250 5.807832 6.000618 4.619438 5.020362 23 O 2.754167 2.956154 3.232371 2.429360 3.345079 24 H 1.084546 2.182380 3.076082 2.892681 3.828968 25 H 4.377616 4.749099 5.213929 3.902198 4.729162 26 O 3.718600 4.816741 4.942604 5.086787 6.092206 27 C 3.309149 4.784965 5.138067 5.537346 6.573528 28 H 3.085836 4.578471 5.072990 5.445019 6.449074 29 H 4.262591 5.737293 6.139051 6.338604 7.404385 30 H 3.695321 5.082720 5.226877 6.003110 6.982387 31 C 5.963757 6.946196 7.062039 6.882531 7.840193 32 H 6.190881 7.339933 7.510768 7.434076 8.443726 33 H 6.737620 7.643168 7.806714 7.391164 8.316482 34 H 6.256705 7.144688 7.092643 7.150418 8.048146 35 O 1.464925 2.542731 2.732721 3.855705 4.655589 36 Cl 5.869854 5.572087 5.324534 4.723815 5.003526 37 H 2.124737 1.088353 1.765512 2.159126 2.421345 38 Br 3.257471 2.882747 3.840922 1.967005 2.475393 39 H 2.022367 2.579105 2.392096 4.002321 4.644118 40 O 4.666303 3.377484 2.626113 3.253572 2.711949 41 C 5.690697 4.432117 3.838339 3.855706 3.191567 42 H 5.647359 4.587703 4.003019 3.915118 3.495746 43 H 5.861764 4.535339 4.181133 3.684469 2.844456 44 H 6.654204 5.379806 4.690269 4.915757 4.203644 45 H 4.982824 3.584038 2.903210 3.594735 2.888121 16 17 18 19 20 16 C 0.000000 17 H 1.095318 0.000000 18 C 1.519649 2.150565 0.000000 19 H 2.185850 2.407452 1.085845 0.000000 20 H 2.161168 3.043337 1.090358 1.770499 0.000000 21 C 2.361854 2.788915 1.519293 2.191505 2.133067 22 H 3.334756 3.836572 2.195830 2.705747 2.419212 23 O 1.427385 2.054466 2.335970 3.275867 2.782809 24 H 3.620022 4.172490 4.848470 5.662792 4.815923 25 H 2.945662 3.773433 2.753323 3.797405 2.675632 26 O 4.367023 4.571730 5.242084 6.158004 5.646476 27 C 5.468072 5.778154 6.614934 7.558006 6.805734 28 H 5.669468 6.050749 6.869764 7.800185 6.952594 29 H 6.162149 6.551050 7.157072 8.153962 7.278091 30 H 5.891529 6.009005 7.129265 7.999680 7.455340 31 C 5.848691 6.093341 6.215278 7.107117 6.572065 32 H 6.556338 6.834700 7.047615 7.985405 7.337342 33 H 6.276772 6.596832 6.391874 7.266806 6.670409 34 H 6.030043 6.080305 6.444645 7.233696 6.960239 35 O 4.314555 4.368029 5.786003 6.472372 6.103033 36 Cl 3.235128 2.998930 2.732722 2.808368 3.667973 37 H 3.471107 3.640105 4.748945 5.133246 4.883458 38 Br 2.904852 3.841070 3.339369 3.985701 2.792630 39 H 4.441745 4.263657 5.957692 6.513718 6.401279 40 O 3.340331 2.540090 4.106351 3.739740 4.853190 41 C 3.613668 2.873994 3.841542 3.140655 4.623096 42 H 3.246215 2.434542 3.325361 2.652062 4.258377 43 H 3.616558 3.177062 3.577415 2.760077 4.156005 44 H 4.688662 3.888561 4.861012 4.076788 5.647535 45 H 4.016887 3.355079 4.790112 4.397809 5.408016 21 22 23 24 25 21 C 0.000000 22 H 1.083686 0.000000 23 O 2.345505 3.269967 0.000000 24 H 5.410198 6.207382 3.194975 0.000000 25 H 2.114066 2.344509 2.050712 4.394839 0.000000 26 O 4.616319 5.302827 3.021511 4.055262 3.592510 27 C 6.418730 7.143190 4.309689 3.265967 5.066266 28 H 6.890235 7.624455 4.667333 2.794768 5.486040 29 H 6.798047 7.399583 4.887525 4.083710 5.241340 30 H 6.905717 7.702538 4.803989 3.896546 5.793437 31 C 5.084792 5.377974 4.503492 6.183688 4.071592 32 H 6.021224 6.334984 5.157996 6.311607 4.782138 33 H 5.127138 5.198486 4.984619 6.889984 4.120693 34 H 5.275180 5.649403 4.784169 6.643904 4.665628 35 O 6.170130 7.128329 3.858696 2.063061 5.508715 36 Cl 1.808857 2.345255 3.362480 6.499688 3.688953 37 H 5.800794 6.710627 3.977431 2.471109 5.638111 38 Br 4.424192 4.953643 3.294584 2.909171 3.846432 39 H 6.392473 7.411249 4.193248 2.839127 6.031272 40 O 5.078613 6.019932 4.497256 5.515345 6.251696 41 C 4.786564 5.577387 4.889309 6.469959 6.334333 42 H 3.993595 4.779015 4.382341 6.451658 5.708877 43 H 4.744312 5.414447 5.008741 6.495200 6.243135 44 H 5.717341 6.460292 5.925984 7.471118 7.366152 45 H 5.893719 6.809507 5.203586 5.765950 6.962006 26 27 28 29 30 26 O 0.000000 27 C 2.397032 0.000000 28 H 3.346580 1.088126 0.000000 29 H 2.623550 1.087872 1.769689 0.000000 30 H 2.659963 1.088409 1.772408 1.774581 0.000000 31 C 2.361881 4.300747 5.298342 3.956327 4.561555 32 H 2.581411 3.954028 4.954532 3.388160 4.192431 33 H 3.320119 5.228637 6.170858 4.803831 5.587441 34 H 2.641147 4.724795 5.777620 4.523184 4.752715 35 O 3.824221 2.862837 2.595218 3.941074 2.868381 36 Cl 5.095824 7.154810 7.764469 7.594065 7.394973 37 H 5.748015 5.365017 4.955574 6.331772 5.664251 38 Br 5.702215 5.801798 5.512367 6.405943 6.543981 39 H 4.307955 3.629043 3.473411 4.716413 3.408799 40 O 6.740443 7.530848 7.612387 8.469513 7.565529 41 C 7.365781 8.463824 8.626268 9.322907 8.566922 42 H 6.765904 8.127538 8.416435 8.915856 8.232225 43 H 7.746635 8.778665 8.865674 9.606492 9.004269 44 H 8.275397 9.394273 9.570484 10.273026 9.421190 45 H 7.448969 8.008534 7.974969 8.987049 8.041535 31 32 33 34 35 31 C 0.000000 32 H 1.088818 0.000000 33 H 1.089442 1.770245 0.000000 34 H 1.091033 1.771136 1.768722 0.000000 35 O 6.184206 6.237956 7.105783 6.354462 0.000000 36 Cl 5.400298 6.427006 5.495165 5.220348 6.752251 37 H 7.927160 8.253393 8.632021 8.162773 2.909677 38 Br 7.300183 7.736302 7.666582 7.830358 4.684093 39 H 6.651286 6.773140 7.597894 6.676772 0.967092 40 O 8.455830 9.143939 9.038241 8.306321 5.313978 41 C 8.788372 9.594285 9.228222 8.623032 6.500583 42 H 7.984670 8.848292 8.371384 7.775708 6.473025 43 H 9.139436 9.949902 9.507099 9.088695 6.847586 44 H 9.654626 10.476354 10.096264 9.406152 7.351554 45 H 9.272572 9.914050 9.879831 9.156006 5.577408 36 37 38 39 40 36 Cl 0.000000 37 H 6.573635 0.000000 38 Br 5.880135 3.051119 0.000000 39 H 6.750198 2.911376 5.149690 0.000000 40 O 4.864900 3.770763 5.113739 4.819507 0.000000 41 C 4.392860 4.889478 5.547548 6.090013 1.416701 42 H 3.362618 5.249852 5.612372 6.122673 2.026139 43 H 4.670638 4.885800 5.099925 6.548154 2.084831 44 H 5.094180 5.760970 6.601075 6.846935 2.084917 45 H 5.789444 3.697115 5.317088 5.042867 0.958515 41 42 43 44 45 41 C 0.000000 42 H 1.089091 0.000000 43 H 1.092796 1.772322 0.000000 44 H 1.092433 1.770798 1.778224 0.000000 45 H 1.947641 2.824648 2.344719 2.341918 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 0.843131 1.393957 -0.989613 2 6 0 2.166682 1.856706 -0.422186 3 1 0 2.032912 2.224825 0.596331 4 1 0 2.493423 2.701680 -1.033430 5 6 0 3.286938 0.815334 -0.419747 6 1 0 3.283816 0.265482 -1.366878 7 6 0 2.484763 -1.331907 0.385678 8 1 0 2.244175 -1.413833 -0.678855 9 6 0 1.166351 -1.312020 1.107127 10 1 0 1.029125 -0.575348 1.885926 11 6 0 0.075259 -2.215570 0.816950 12 6 0 -1.355132 -1.800795 1.020890 13 1 0 -1.473362 -1.283491 1.976954 14 6 0 -1.840596 -0.836341 -0.061830 15 1 0 -2.898584 -0.653577 0.097270 16 6 0 -1.123602 0.501542 -0.024945 17 1 0 -1.301394 0.886378 0.985011 18 6 0 -1.521808 1.552406 -1.047907 19 1 0 -2.420228 2.095522 -0.770553 20 1 0 -1.671721 1.099172 -2.028206 21 6 0 -0.279550 2.425247 -1.104431 22 1 0 -0.197823 3.017457 -2.008302 23 8 0 0.283089 0.335158 -0.200906 24 1 0 0.230644 -2.855567 -0.044734 25 1 0 1.002058 1.003267 -2.001498 26 8 0 3.145036 -0.123331 0.652658 27 6 0 3.371408 -2.506252 0.779959 28 1 0 2.888810 -3.459118 0.572200 29 1 0 4.286179 -2.440914 0.194818 30 1 0 3.618283 -2.456659 1.838839 31 6 0 4.639511 1.476174 -0.234251 32 1 0 5.426397 0.724074 -0.208144 33 1 0 4.840702 2.164353 -1.054505 34 1 0 4.662049 2.038156 0.700640 35 8 0 0.776777 -2.833844 1.944609 36 17 0 -0.294400 3.615836 0.257274 37 1 0 -1.984287 -2.688702 1.038140 38 35 0 -1.743124 -1.685733 -1.833309 39 1 0 0.346104 -2.611761 2.781548 40 8 0 -3.303066 0.524391 2.506305 41 6 0 -3.857161 1.724819 1.997392 42 1 0 -3.028031 2.400699 1.792818 43 1 0 -4.406320 1.554397 1.068100 44 1 0 -4.523262 2.201351 2.720327 45 1 0 -4.017376 -0.085171 2.698512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2527205 0.2091586 0.1594723 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 2488.1646865769 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 = 2488.1202461621 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= 1.10D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.66D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002968 0.002373 -0.001922 Ang= -0.49 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= 25491675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 2905. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2905 2790. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 2905. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2900 2772. Error on total polarization charges = 0.01633 SCF Done: E(RwB97XD) = -3883.72105950 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 -0.000092390 -0.000068260 -0.000004300 2 6 0.000013433 0.000308001 -0.000058227 3 1 -0.000007677 -0.000211376 0.000521347 4 1 0.000226488 -0.000393435 -0.000345485 5 6 -0.000002875 0.000003603 -0.000048914 6 1 0.000019187 0.000038890 -0.000066503 7 6 -0.000044742 0.000012731 -0.000045877 8 1 0.000001418 0.000004678 -0.000034670 9 6 0.000030374 -0.000080398 0.000083242 10 1 0.000008045 -0.000074238 0.000017221 11 6 -0.000066176 0.000030753 -0.000042157 12 6 -0.000002706 -0.000004024 -0.000034004 13 1 0.000012617 0.000008974 0.000048109 14 6 -0.000019865 0.000002537 -0.000053705 15 1 -0.000001678 -0.000007994 0.000030249 16 6 -0.000038530 -0.000013166 -0.000040104 17 1 -0.000031475 -0.000030727 0.000056375 18 6 -0.000009604 0.000018780 -0.000009896 19 1 0.000001338 -0.000002703 0.000016882 20 1 0.000008527 0.000003045 -0.000005720 21 6 0.000024004 -0.000034097 -0.000002208 22 1 0.000006381 -0.000008236 0.000005268 23 8 -0.000075536 0.000241087 0.000187821 24 1 -0.000008236 0.000057359 -0.000064160 25 1 0.000006006 0.000066697 -0.000254968 26 8 0.000040620 -0.000008772 0.000131084 27 6 0.000026332 0.000012300 0.000032735 28 1 -0.000030772 0.000052453 -0.000001436 29 1 0.000034972 0.000006323 -0.000009506 30 1 0.000000073 -0.000001326 0.000014914 31 6 -0.000019058 -0.000026126 0.000000933 32 1 0.000018861 0.000033058 -0.000004633 33 1 0.000020106 -0.000037958 -0.000036731 34 1 -0.000002223 -0.000017928 0.000028076 35 8 0.000080785 0.000099085 -0.000129326 36 17 -0.000040070 0.000008390 0.000043709 37 1 0.000001889 0.000014886 -0.000003985 38 35 0.000030199 -0.000002477 -0.000021280 39 1 -0.000079851 -0.000019166 0.000182976 40 8 0.001114763 -0.001861132 -0.000611162 41 6 0.000141572 0.000626458 -0.000108489 42 1 0.000034141 0.000180812 -0.000066134 43 1 0.000190821 0.000018328 0.000305151 44 1 -0.000124653 0.000085746 0.000152209 45 1 -0.001394834 0.000968564 0.000245281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001861132 RMS 0.000268937 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 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 --- -0.02927 -0.00027 0.00013 0.00037 0.00050 Eigenvalues --- 0.00071 0.00105 0.00120 0.00154 0.00193 Eigenvalues --- 0.00229 0.00271 0.00286 0.00317 0.00459 Eigenvalues --- 0.00522 0.00704 0.00759 0.00828 0.00962 Eigenvalues --- 0.01066 0.01193 0.01514 0.01613 0.01890 Eigenvalues --- 0.02003 0.02050 0.02275 0.02541 0.02625 Eigenvalues --- 0.02819 0.03297 0.03493 0.03630 0.03941 Eigenvalues --- 0.04227 0.04628 0.04941 0.04978 0.05022 Eigenvalues --- 0.05230 0.05289 0.05515 0.05744 0.05921 Eigenvalues --- 0.06052 0.06227 0.06296 0.06458 0.06792 Eigenvalues --- 0.07076 0.07276 0.07666 0.08286 0.08797 Eigenvalues --- 0.09356 0.09436 0.09530 0.09668 0.09780 Eigenvalues --- 0.09996 0.10717 0.11243 0.11421 0.11627 Eigenvalues --- 0.12650 0.13117 0.13165 0.13372 0.13661 Eigenvalues --- 0.13949 0.14828 0.15492 0.16158 0.16822 Eigenvalues --- 0.17688 0.18394 0.18791 0.19058 0.19312 Eigenvalues --- 0.20867 0.21981 0.24353 0.25142 0.25780 Eigenvalues --- 0.28016 0.31272 0.32779 0.34838 0.36109 Eigenvalues --- 0.37258 0.40156 0.43374 0.45854 0.48295 Eigenvalues --- 0.51205 0.52386 0.56118 0.59090 0.60535 Eigenvalues --- 0.63168 0.65622 0.67487 0.69656 0.72570 Eigenvalues --- 0.73166 0.74189 0.74899 0.76779 0.77569 Eigenvalues --- 0.80363 0.81784 0.82480 0.83428 0.84735 Eigenvalues --- 0.85076 0.86431 0.86801 0.87159 0.87784 Eigenvalues --- 0.88739 0.89183 0.89867 0.92572 0.93310 Eigenvalues --- 0.94312 1.07381 1.11116 1.15167 Eigenvectors required to have negative eigenvalues: Y9 Z9 Y35 X35 X39 1 0.43547 0.41558 -0.38449 0.37797 0.18704 Z11 Y7 Z8 X27 Z7 1 -0.17780 0.13684 0.13562 0.11193 0.11157 RFO step: Lambda0=3.688782974D-08 Lambda=-2.76872625D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 TrRot= -0.001829 0.001027 0.000267 -0.588678 -0.000693 0.588442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.70369 -0.00009 0.00000 -0.00038 -0.00269 -1.70637 Y1 2.57697 -0.00007 0.00000 0.00164 0.00380 2.58076 Z1 1.89272 0.00000 0.00000 -0.00170 -0.00341 1.88931 X2 -4.25878 0.00001 0.00000 -0.00960 -0.01115 -4.26993 Y2 3.34492 0.00031 0.00000 -0.00154 0.00084 3.34576 Z2 0.86707 -0.00006 0.00000 0.02118 0.01770 0.88477 X3 -4.06920 -0.00001 0.00000 -0.02435 -0.02462 -4.09383 Y3 4.06236 -0.00021 0.00000 0.01014 0.01174 4.07410 Z3 -1.05691 0.00052 0.00000 0.02603 0.02238 -1.03454 X4 -4.92765 0.00023 0.00000 -0.00685 -0.00872 -4.93636 Y4 4.90574 -0.00039 0.00000 -0.01228 -0.00929 4.89645 Z4 2.04249 -0.00035 0.00000 0.03376 0.02930 2.07179 X5 -6.28563 0.00000 0.00000 -0.00083 -0.00288 -6.28851 Y5 1.28437 0.00000 0.00000 -0.00938 -0.00652 1.27785 Z5 0.88406 -0.00005 0.00000 0.02010 0.01626 0.90032 X6 -6.20372 0.00002 0.00000 0.01250 0.00918 -6.19454 Y6 0.23622 0.00004 0.00000 -0.01859 -0.01507 0.22115 Z6 2.66671 -0.00007 0.00000 0.01394 0.01055 2.67726 X7 -4.61561 -0.00004 0.00000 -0.00217 -0.00424 -4.61985 Y7 -2.69256 0.00001 0.00000 0.00044 0.00230 -2.69026 Z7 -0.68900 -0.00005 0.00000 -0.00372 -0.00508 -0.69408 X8 -4.12125 0.00000 0.00000 0.00069 -0.00257 -4.12382 Y8 -2.83858 0.00000 0.00000 -0.00977 -0.00727 -2.84585 Z8 1.31395 -0.00003 0.00000 -0.00516 -0.00617 1.30778 X9 -2.15126 0.00003 0.00000 -0.00452 -0.00574 -2.15700 Y9 -2.53567 -0.00008 0.00000 0.00459 0.00532 -2.53035 Z9 -2.09247 0.00008 0.00000 -0.00658 -0.00658 -2.09905 X10 -1.97873 0.00001 0.00000 -0.00862 -0.00866 -1.98739 Y10 -1.12482 -0.00007 0.00000 0.00224 0.00236 -1.12246 Z10 -3.55907 0.00002 0.00000 -0.00914 -0.00959 -3.56865 X11 -0.00646 -0.00007 0.00000 -0.00345 -0.00533 -0.01179 Y11 -4.15237 0.00003 0.00000 0.00506 0.00548 -4.14689 Z11 -1.58897 -0.00004 0.00000 -0.01075 -0.00889 -1.59786 X12 2.65216 0.00000 0.00000 -0.00394 -0.00537 2.64679 Y12 -3.24623 0.00000 0.00000 0.00689 0.00652 -3.23971 Z12 -2.01320 -0.00003 0.00000 -0.00936 -0.00632 -2.01952 X13 2.80178 0.00001 0.00000 -0.00199 -0.00214 2.79964 Y13 -2.24917 0.00001 0.00000 0.00529 0.00418 -2.24499 Z13 -3.81686 0.00005 0.00000 -0.00974 -0.00700 -3.82385 X14 3.52109 -0.00002 0.00000 -0.00745 -0.00962 3.51147 Y14 -1.39640 0.00000 0.00000 0.00911 0.00932 -1.38708 Z14 0.02952 -0.00005 0.00000 -0.01024 -0.00742 0.02210 X15 5.49774 0.00000 0.00000 -0.00627 -0.00815 5.48959 Y15 -0.96021 -0.00001 0.00000 0.00617 0.00579 -0.95443 Z15 -0.30140 0.00003 0.00000 -0.00479 -0.00099 -0.30239 X16 2.05374 -0.00004 0.00000 -0.00452 -0.00608 2.04766 Y16 1.06907 -0.00001 0.00000 0.01086 0.01140 1.08047 Z16 -0.00155 -0.00004 0.00000 -0.01804 -0.01701 -0.01856 X17 2.32527 -0.00003 0.00000 -0.00199 -0.00228 2.32299 Y17 1.82169 -0.00003 0.00000 0.00694 0.00667 1.82836 Z17 -1.91050 0.00006 0.00000 -0.01879 -0.01788 -1.92839 X18 2.74880 -0.00001 0.00000 -0.00186 -0.00406 2.74474 Y18 3.07531 0.00002 0.00000 0.01327 0.01438 3.08969 Z18 1.93202 -0.00001 0.00000 -0.02076 -0.02009 1.91192 X19 4.39017 0.00000 0.00000 -0.00829 -0.00990 4.38026 Y19 4.17958 0.00000 0.00000 0.01840 0.01891 4.19850 Z19 1.38704 0.00002 0.00000 -0.03032 -0.02915 1.35789 X20 3.10068 0.00001 0.00000 0.01197 0.00851 3.10919 Y20 2.22160 0.00000 0.00000 0.01425 0.01598 2.23758 Z20 3.77401 -0.00001 0.00000 -0.02288 -0.02168 3.75233 X21 0.33211 0.00002 0.00000 -0.00532 -0.00725 0.32485 Y21 4.61746 -0.00003 0.00000 0.00642 0.00817 4.62563 Z21 2.08786 0.00000 0.00000 -0.00548 -0.00680 2.08106 X22 0.15620 0.00001 0.00000 0.00009 -0.00257 0.15363 Y22 5.71860 -0.00001 0.00000 0.00092 0.00338 5.72197 Z22 3.80551 0.00001 0.00000 -0.00136 -0.00321 3.80230 X23 -0.58197 -0.00008 0.00000 -0.00550 -0.00737 -0.58934 Y23 0.63416 0.00024 0.00000 0.01546 0.01676 0.65091 Z23 0.37217 0.00019 0.00000 -0.02191 -0.02223 0.34993 X24 -0.21882 -0.00001 0.00000 -0.00245 -0.00556 -0.22439 Y24 -5.38316 0.00006 0.00000 0.00555 0.00664 -5.37651 Z24 0.03599 -0.00006 0.00000 -0.01043 -0.00822 0.02778 X25 -1.93905 0.00001 0.00000 0.01617 0.01258 -1.92648 Y25 1.81487 0.00007 0.00000 -0.00991 -0.00696 1.80791 Z25 3.80467 -0.00025 0.00000 -0.00471 -0.00624 3.79843 X26 -5.97220 0.00004 0.00000 -0.00060 -0.00187 -5.97407 Y26 -0.46387 -0.00001 0.00000 0.00368 0.00567 -0.45820 Z26 -1.15816 0.00013 0.00000 0.00932 0.00633 -1.15183 X27 -6.20255 0.00003 0.00000 -0.00556 -0.00774 -6.21029 Y27 -4.98009 0.00001 0.00000 0.00571 0.00765 -4.97244 Z27 -1.42120 0.00003 0.00000 -0.01276 -0.01416 -1.43536 X28 -5.20476 -0.00003 0.00000 -0.00788 -0.01068 -5.21544 Y28 -6.74041 0.00005 0.00000 0.00271 0.00455 -6.73586 Z28 -1.05530 0.00000 0.00000 -0.02173 -0.02187 -1.07718 X29 -7.91645 0.00003 0.00000 -0.00436 -0.00718 -7.92364 Y29 -4.94048 0.00001 0.00000 0.00349 0.00627 -4.93421 Z29 -0.28665 -0.00001 0.00000 -0.01092 -0.01332 -0.29997 X30 -6.70588 0.00000 0.00000 -0.00744 -0.00844 -6.71432 Y30 -4.89570 0.00000 0.00000 0.01571 0.01701 -4.87869 Z30 -3.41367 0.00001 0.00000 -0.01193 -0.01365 -3.42733 X31 -8.90025 -0.00002 0.00000 -0.00770 -0.00932 -8.90957 Y31 2.41964 -0.00003 0.00000 -0.02021 -0.01684 2.40280 Z31 0.58339 0.00000 0.00000 0.03891 0.03313 0.61652 X32 -10.32297 0.00002 0.00000 -0.00039 -0.00234 -10.32530 Y32 0.93360 0.00003 0.00000 -0.02711 -0.02342 0.91018 Z32 0.54898 0.00000 0.00000 0.03592 0.02989 0.57887 X33 -9.31237 0.00002 0.00000 -0.00706 -0.00929 -9.32166 Y33 3.69277 -0.00004 0.00000 -0.03236 -0.02829 3.66448 Z33 2.14792 -0.00004 0.00000 0.04900 0.04249 2.19041 X34 -9.01945 0.00000 0.00000 -0.02109 -0.02144 -9.04089 Y34 3.48891 -0.00002 0.00000 -0.00959 -0.00686 3.48205 Z34 -1.17537 0.00003 0.00000 0.04623 0.03995 -1.13543 X35 -1.31380 0.00008 0.00000 -0.00109 -0.00205 -1.31586 Y35 -5.36645 0.00010 0.00000 0.00258 0.00249 -5.36396 Z35 -3.70566 -0.00013 0.00000 -0.00981 -0.00824 -3.71390 X36 0.21712 -0.00004 0.00000 -0.02450 -0.02443 0.19269 Y36 6.88127 0.00001 0.00000 0.01253 0.01333 6.89460 Z36 -0.47072 0.00004 0.00000 0.00105 -0.00122 -0.47194 X37 3.91407 0.00000 0.00000 -0.00266 -0.00443 3.90964 Y37 -4.86906 0.00001 0.00000 0.00789 0.00720 -4.86187 Z37 -2.07615 0.00000 0.00000 -0.00680 -0.00241 -2.07856 X38 3.46418 0.00003 0.00000 -0.01981 -0.02429 3.43990 Y38 -3.02758 0.00000 0.00000 0.01512 0.01662 -3.01096 Z38 3.36911 -0.00002 0.00000 -0.00733 -0.00392 3.36518 X39 -0.54580 -0.00008 0.00000 -0.00349 -0.00342 -0.54922 Y39 -4.90161 -0.00002 0.00000 0.00621 0.00532 -4.89628 Z39 -5.29751 0.00018 0.00000 -0.00933 -0.00750 -5.30501 X40 6.08649 0.00111 0.00000 0.09510 0.09633 6.18282 Y40 1.32421 -0.00186 0.00000 -0.07584 -0.07811 1.24609 Z40 -4.85099 -0.00061 0.00000 0.05668 0.06003 -4.79096 X41 7.04710 0.00014 0.00000 0.02253 0.02381 7.07091 Y41 3.63162 0.00063 0.00000 -0.01283 -0.01497 3.61665 Z41 -3.89163 -0.00011 0.00000 -0.00971 -0.00676 -3.89839 X42 5.43147 0.00003 0.00000 -0.01448 -0.01311 5.41836 Y42 4.83523 0.00018 0.00000 -0.02183 -0.02346 4.81176 Z42 -3.47122 -0.00007 0.00000 -0.11073 -0.10919 -3.58041 X43 8.12715 0.00019 0.00000 -0.02331 -0.02311 8.10404 Y43 3.34610 0.00002 0.00000 0.08062 0.07892 3.42501 Z43 -2.15481 0.00031 0.00000 0.03935 0.04296 -2.11185 X44 8.24161 -0.00012 0.00000 0.04506 0.04735 8.28896 Y44 4.59545 0.00009 0.00000 -0.04793 -0.05089 4.54456 Z44 -5.27218 0.00015 0.00000 -0.01467 -0.01138 -5.28356 X45 7.48019 -0.00139 0.00000 0.12117 0.12237 7.60256 Y45 0.23595 0.00097 0.00000 -0.03424 -0.03699 0.19896 Z45 -5.24368 0.00025 0.00000 0.07205 0.07661 -5.16707 Item Value Threshold Converged? Maximum Force 0.001861 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.122367 0.001800 NO RMS Displacement 0.025706 0.001200 NO Predicted change in Energy=-3.503427D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902972 1.365681 0.999779 2 6 0 -2.259551 1.770500 0.468202 3 1 0 -2.166360 2.155919 -0.547454 4 1 0 -2.612211 2.591088 1.096344 5 6 0 -3.327735 0.676208 0.476428 6 1 0 -3.278007 0.117026 1.416744 7 6 0 -2.444720 -1.423625 -0.367291 8 1 0 -2.182231 -1.505959 0.692046 9 6 0 -1.141436 -1.339003 -1.110769 10 1 0 -1.051684 -0.593980 -1.888451 11 6 0 -0.006241 -2.194441 -0.845551 12 6 0 1.400623 -1.714383 -1.068681 13 1 0 1.481505 -1.187995 -2.023496 14 6 0 1.858191 -0.734010 0.011695 15 1 0 2.904965 -0.505061 -0.160015 16 6 0 1.083574 0.571760 -0.009820 17 1 0 1.229275 0.967529 -1.020459 18 6 0 1.452456 1.634995 1.011746 19 1 0 2.317935 2.221749 0.718566 20 1 0 1.645313 1.184076 1.985647 21 6 0 0.171906 2.447776 1.101248 22 1 0 0.081296 3.027937 2.012091 23 8 0 -0.311868 0.344449 0.185177 24 1 0 -0.118740 -2.845128 0.014698 25 1 0 -1.019447 0.956705 2.010040 26 8 0 -3.161343 -0.242468 -0.609524 27 6 0 -3.286344 -2.631301 -0.759560 28 1 0 -2.759893 -3.564462 -0.570017 29 1 0 -4.193008 -2.611073 -0.158735 30 1 0 -3.553067 -2.581691 -1.813663 31 6 0 -4.714743 1.271505 0.326249 32 1 0 -5.463914 0.481649 0.306327 33 1 0 -4.932809 1.939158 1.159116 34 1 0 -4.784233 1.842622 -0.600842 35 8 0 -0.696321 -2.838485 -1.965312 36 17 0 0.101965 3.648465 -0.249740 37 1 0 2.068892 -2.572789 -1.099926 38 35 0 1.820315 -1.593331 1.780778 39 1 0 -0.290635 -2.591001 -2.807290 40 8 0 3.271808 0.659404 -2.535267 41 6 0 3.741765 1.913848 -2.062940 42 1 0 2.867273 2.546275 -1.894671 43 1 0 4.288475 1.812438 -1.117541 44 1 0 4.386328 2.404878 -2.795938 45 1 0 4.023102 0.105284 -2.734294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512203 0.000000 3 H 2.148151 1.090317 0.000000 4 H 2.105336 1.091923 1.757904 0.000000 5 C 2.574634 1.529234 2.141651 2.136125 0.000000 6 H 2.715473 2.161240 3.041532 2.582039 1.095149 7 C 3.467866 3.306777 3.594869 4.276470 2.429172 8 H 3.158721 3.285006 3.866001 4.139339 2.473969 9 C 3.438982 3.662287 3.685414 4.741323 3.370486 10 H 3.493459 3.550144 3.256182 4.635612 3.519437 11 C 4.108994 4.745957 4.866272 5.784748 4.584820 12 C 4.367136 5.282357 5.289072 6.271144 5.519027 13 H 4.620301 5.381148 5.164047 6.385403 5.731811 14 C 3.606804 4.841154 4.986116 5.676022 5.394304 15 H 4.398316 5.678474 5.740145 6.450101 6.375501 16 C 2.365580 3.583569 3.655227 4.354320 4.439255 17 H 2.964180 3.877213 3.628545 4.676944 4.805401 18 C 2.370805 3.754038 3.974707 4.176456 4.904698 19 H 3.344574 4.606483 4.660048 4.958373 5.858405 20 H 2.738371 4.230188 4.678668 4.571329 5.221769 21 C 1.528591 2.602198 2.875915 2.787807 3.971943 22 H 2.180976 3.073159 3.516198 2.878265 4.417055 23 O 1.433840 2.430472 2.693940 3.342034 3.048007 24 H 4.395033 5.108107 5.433160 6.077811 4.786507 25 H 1.096110 2.139482 3.048656 2.458240 2.785469 26 O 3.205657 2.454946 2.597326 3.352695 1.432112 27 C 4.975098 4.683754 4.921059 5.583205 3.531147 28 H 5.497156 5.458027 5.751135 6.378821 4.404631 29 H 5.289712 4.830060 5.194479 5.580019 3.458084 30 H 5.524510 5.081502 5.096194 6.009242 3.988634 31 C 3.871964 2.509405 2.835454 2.599035 1.516814 32 H 4.697294 3.457641 3.795521 3.634016 2.151755 33 H 4.073554 2.766245 3.257699 2.411250 2.153454 34 H 4.225357 2.742640 2.637094 2.856278 2.154628 35 O 5.148735 5.441362 5.395869 6.521091 5.023893 36 Cl 2.789677 3.101444 2.731598 3.208853 4.596137 37 H 5.362116 6.329187 6.372070 7.307664 6.493417 38 Br 4.096585 5.448258 5.947362 6.133930 5.775340 39 H 5.524859 5.798980 5.581976 6.890727 5.539083 40 O 5.515810 6.391502 5.980354 7.179253 7.254278 41 C 5.590556 6.514831 6.104198 7.128305 7.613013 42 H 4.897590 5.698185 5.225402 6.242829 6.891834 43 H 5.624389 6.737431 6.489058 7.288830 7.863740 44 H 6.592730 7.431336 6.932199 8.010248 8.555901 45 H 6.308574 7.245734 6.877268 8.054836 8.041735 6 7 8 9 10 6 H 0.000000 7 C 2.500151 0.000000 8 H 2.088060 1.094474 0.000000 9 C 3.615699 1.502821 2.088365 0.000000 10 H 4.048006 2.223238 2.961216 1.080696 0.000000 11 C 4.600577 2.601743 2.751934 1.445953 2.177628 12 C 5.605442 3.919586 3.997555 2.569970 2.818002 13 H 6.015919 4.267761 4.571458 2.781311 2.605405 14 C 5.392491 4.374271 4.169387 3.259403 3.478151 15 H 6.411108 5.431930 5.254271 4.239429 4.318619 16 C 4.611427 4.069177 3.933829 3.132694 3.073683 17 H 5.194122 4.431984 4.548536 3.308854 2.897325 18 C 4.984530 5.142459 4.814431 4.480850 4.432853 19 H 6.019293 6.095139 5.843629 5.290810 5.106780 20 H 5.069648 5.391178 4.853842 4.870287 5.044196 21 C 4.175384 4.898070 4.619678 4.577946 4.437089 22 H 4.484725 5.644345 5.236630 5.506133 5.442073 23 O 3.219699 2.824954 2.679400 2.280717 2.393305 24 H 4.552038 2.752593 2.551503 2.140326 3.091929 25 H 2.481563 3.653639 3.025539 3.876159 4.195700 26 O 2.061214 1.402625 2.061348 2.352374 2.491963 27 C 3.505662 1.523380 2.143040 2.528638 3.227812 28 H 4.215331 2.173388 2.482726 2.804368 3.671513 29 H 3.280530 2.123685 2.447106 3.440439 4.114425 30 H 4.218324 2.159060 3.052043 2.802552 3.195858 31 C 2.141544 3.591341 3.776471 4.652774 4.669361 32 H 2.478742 3.633092 3.856009 4.899669 5.043986 33 H 2.474854 4.452955 4.433132 5.502111 5.546853 34 H 3.052384 4.024455 4.433392 4.863408 4.639708 35 O 5.180583 2.759057 3.323417 1.782362 2.273762 36 Cl 5.164537 5.676753 5.715995 5.211743 4.691975 37 H 6.492924 4.714873 4.735117 3.439266 3.778287 38 Br 5.389873 4.778444 4.148897 4.147011 4.765535 39 H 5.839543 3.457809 4.123203 2.273663 2.326275 40 O 7.668940 6.458934 6.697080 5.049708 4.547739 41 C 8.038281 7.230944 7.374195 5.944184 5.412652 42 H 7.391291 6.805164 6.972029 5.637343 5.021898 43 H 8.157737 7.508055 7.493757 6.278181 5.907829 44 H 9.040077 8.198719 8.402776 6.885682 6.276039 45 H 8.398658 7.054998 7.269255 5.603057 5.192097 11 12 13 14 15 11 C 0.000000 12 C 1.503167 0.000000 13 H 2.147993 1.093296 0.000000 14 C 2.518698 1.528958 2.118962 0.000000 15 H 3.434980 2.133349 2.442376 1.085190 0.000000 16 C 3.088366 2.539322 2.703697 1.518397 2.121219 17 H 3.399285 2.687812 2.390813 2.087130 2.390988 18 C 4.499103 3.943247 4.145216 2.603250 2.839480 19 H 5.229817 4.419145 4.454759 3.073685 2.924380 20 H 4.707196 4.217803 4.661201 2.760591 3.007288 21 C 5.037057 4.852001 4.969700 3.762240 4.216592 22 H 5.953739 5.807012 6.001720 4.616404 5.017293 23 O 2.757130 2.956953 3.231533 2.429470 3.344972 24 H 1.084472 2.181917 3.075892 2.892246 3.827432 25 H 4.371579 4.740251 5.208063 3.890077 4.716663 26 O 3.717603 4.815485 4.944631 5.081659 6.088605 27 C 3.310183 4.785808 5.139362 5.537219 6.573634 28 H 3.087956 4.580541 5.074411 5.447619 6.451252 29 H 4.263134 5.737662 6.140242 6.337935 7.403817 30 H 3.696915 5.083923 5.228129 6.002298 6.982344 31 C 5.962876 6.946874 7.068517 6.879281 7.839171 32 H 6.186636 7.337239 7.513629 7.428180 8.439740 33 H 6.736200 7.643546 7.813547 7.387833 8.315348 34 H 6.259949 7.150077 7.104087 7.150946 8.051690 35 O 1.464536 2.542583 2.733208 3.855244 4.655451 36 Cl 5.874202 5.578290 5.332982 4.728506 5.011651 37 H 2.124626 1.088311 1.765123 2.158983 2.420320 38 Br 3.255034 2.882744 3.840781 1.967110 2.475374 39 H 2.021525 2.579065 2.392329 4.001569 4.644467 40 O 4.663172 3.359623 2.622971 3.229076 2.670650 41 C 5.692769 4.430977 3.838198 3.855271 3.189432 42 H 5.641996 4.581105 3.985188 3.925907 3.510142 43 H 5.879935 4.558567 4.207426 3.696734 2.863870 44 H 6.652248 5.372724 4.684379 4.911914 4.196459 45 H 5.009161 3.600396 2.938966 3.596069 2.872223 16 17 18 19 20 16 C 0.000000 17 H 1.095104 0.000000 18 C 1.519915 2.150623 0.000000 19 H 2.185557 2.404674 1.085950 0.000000 20 H 2.161567 3.042476 1.090415 1.770503 0.000000 21 C 2.363271 2.794782 1.519353 2.191570 2.133079 22 H 3.335490 3.841810 2.195691 2.706604 2.417989 23 O 1.427218 2.053511 2.336999 3.274847 2.788767 24 H 3.622331 4.174332 4.851213 5.666221 4.819856 25 H 2.941210 3.773698 2.750813 3.795572 2.674554 26 O 4.363706 4.572798 5.238371 6.152941 5.645696 27 C 5.469724 5.780177 6.617782 7.559424 6.812819 28 H 5.674010 6.054361 6.876061 7.805448 6.963180 29 H 6.164001 6.553633 7.160334 8.155869 7.286118 30 H 5.890377 6.008072 7.128720 7.997117 7.459150 31 C 5.850048 6.102243 6.215817 7.107421 6.573550 32 H 6.555735 6.840703 7.047269 7.984677 7.338571 33 H 6.279574 6.608017 6.394204 7.269610 6.672704 34 H 6.032873 6.091317 6.445141 7.233628 6.961513 35 O 4.315291 4.368799 5.787239 6.472627 6.105270 36 Cl 3.238400 3.008697 2.732990 2.807785 3.667709 37 H 3.470932 3.639385 4.748116 5.133861 4.879982 38 Br 2.904591 3.841128 3.338985 3.991335 2.790446 39 H 4.440422 4.262162 5.956715 6.511441 6.400887 40 O 3.342743 2.561547 4.104037 3.733393 4.833160 41 C 3.616971 2.880086 3.843487 3.139884 4.617222 42 H 3.260821 2.437155 3.358481 2.689999 4.290179 43 H 3.610778 3.175217 3.550824 2.724307 4.124430 44 H 4.693715 3.896830 4.868140 4.082098 5.645094 45 H 4.034995 3.389125 4.793856 4.394230 5.394027 21 22 23 24 25 21 C 0.000000 22 H 1.083712 0.000000 23 O 2.344613 3.270062 0.000000 24 H 5.411091 6.206649 3.199963 0.000000 25 H 2.113887 2.345558 2.050769 4.387094 0.000000 26 O 4.612451 5.299351 3.015880 4.052274 3.589965 27 C 6.420212 7.144930 4.312206 3.267860 5.067869 28 H 6.894605 7.628851 4.673620 2.799110 5.488788 29 H 6.799410 7.401391 4.890463 4.084668 5.244436 30 H 6.904178 7.701488 4.802398 3.899603 5.793115 31 C 5.085624 5.378578 4.501627 6.177943 4.073017 32 H 6.021629 6.335816 5.155296 6.302648 4.783472 33 H 5.130317 5.201370 4.984451 6.882902 4.123553 34 H 5.275096 5.648519 4.781673 6.642342 4.666387 35 O 6.172695 7.130171 3.860502 2.062543 5.505570 36 Cl 1.808788 2.345498 3.358115 6.502722 3.689139 37 H 5.800845 6.708452 3.978666 2.470282 5.627349 38 Br 4.416963 4.943057 3.293499 2.906195 3.823544 39 H 6.393739 7.411966 4.191918 2.838617 6.026944 40 O 5.102148 6.038856 4.510293 5.502716 6.258041 41 C 4.800111 5.589822 4.893770 6.470544 6.338330 42 H 4.031158 4.822494 4.390984 6.452068 5.734116 43 H 4.719409 5.382601 5.001521 6.511407 6.219974 44 H 5.740319 6.483722 5.933419 7.467120 7.376791 45 H 5.918646 6.826999 5.231871 5.780722 6.975739 26 27 28 29 30 26 O 0.000000 27 C 2.396802 0.000000 28 H 3.346397 1.088057 0.000000 29 H 2.622562 1.087860 1.769724 0.000000 30 H 2.659956 1.088455 1.772461 1.774591 0.000000 31 C 2.362379 4.295486 5.292572 3.947383 4.558052 32 H 2.581658 3.945679 4.944767 3.375857 4.186854 33 H 3.320492 5.223146 6.164519 4.794646 5.583832 34 H 2.642242 4.720683 5.773687 4.514466 4.749869 35 O 3.828028 2.864434 2.594652 3.942367 2.872271 36 Cl 5.090971 7.153742 7.766539 7.591896 7.390532 37 H 5.746848 5.366361 4.957962 6.332353 5.667092 38 Br 5.688172 5.797298 5.512704 6.399810 6.539885 39 H 4.311236 3.628925 3.471347 4.716329 3.410402 40 O 6.775492 7.549253 7.621330 8.489252 7.589752 41 C 7.376654 8.470625 8.632048 9.330676 8.572432 42 H 6.765567 8.121746 8.411944 8.913993 8.217260 43 H 7.744708 8.789359 8.882022 9.613652 9.015694 44 H 8.291935 9.401055 9.573725 10.282004 9.426809 45 H 7.500122 8.050868 8.010003 9.028652 8.091090 31 32 33 34 35 31 C 0.000000 32 H 1.088819 0.000000 33 H 1.089486 1.770213 0.000000 34 H 1.091101 1.771205 1.768854 0.000000 35 O 6.187971 6.238074 7.108850 6.362827 0.000000 36 Cl 5.402072 6.427826 5.500505 5.221042 6.757290 37 H 7.926556 8.249261 8.630455 8.167635 2.909620 38 Br 7.282165 7.716187 7.646543 7.816517 4.681566 39 H 6.656632 6.774851 7.602926 6.687141 0.966829 40 O 8.505759 9.187986 9.088562 8.369098 5.320350 41 C 8.810979 9.612967 9.253675 8.650748 6.503138 42 H 8.002780 8.860911 8.398540 7.791961 6.457540 43 H 9.134280 9.945224 9.499015 9.087459 6.870079 44 H 9.688245 10.504767 10.134380 9.446363 7.349566 45 H 9.331502 9.969478 9.936301 9.227086 5.615164 36 37 38 39 40 36 Cl 0.000000 37 H 6.579941 0.000000 38 Br 5.878108 3.052800 0.000000 39 H 6.754713 2.912524 5.147993 0.000000 40 O 4.919962 3.735543 5.080344 4.830128 0.000000 41 C 4.420943 4.884241 5.546751 6.091631 1.420416 42 H 3.401110 5.241550 5.633949 6.098923 2.033296 43 H 4.653057 4.914984 5.107967 6.573718 2.091183 44 H 5.136672 5.746663 6.596699 6.843458 2.087291 45 H 5.839731 3.696238 5.303154 5.087594 0.954517 41 42 43 44 45 41 C 0.000000 42 H 1.092252 0.000000 43 H 1.096794 1.778275 0.000000 44 H 1.092638 1.771950 1.782577 0.000000 45 H 1.949557 2.828311 2.366155 2.328919 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 0.846186 1.399677 -0.976797 2 6 0 2.172621 1.857292 -0.412957 3 1 0 2.042212 2.225615 0.604943 4 1 0 2.501009 2.700348 -1.024277 5 6 0 3.288214 0.811343 -0.411906 6 1 0 3.282075 0.262204 -1.359407 7 6 0 2.482507 -1.335670 0.389376 8 1 0 2.245092 -1.416365 -0.675986 9 6 0 1.162193 -1.317805 1.106957 10 1 0 1.024021 -0.587155 1.891152 11 6 0 0.071546 -2.219106 0.808752 12 6 0 -1.359383 -1.804339 1.008554 13 1 0 -1.482534 -1.293899 1.967502 14 6 0 -1.838334 -0.831783 -0.069617 15 1 0 -2.897443 -0.651350 0.083261 16 6 0 -1.122943 0.506500 -0.017248 17 1 0 -1.306159 0.882910 0.994681 18 6 0 -1.518159 1.565014 -1.033858 19 1 0 -2.414468 2.109364 -0.751721 20 1 0 -1.671387 1.118131 -2.016621 21 6 0 -0.273366 2.434506 -1.087792 22 1 0 -0.190426 3.029338 -1.989860 23 8 0 0.284812 0.343364 -0.186253 24 1 0 0.229902 -2.853493 -0.056439 25 1 0 1.000788 1.008780 -1.989099 26 8 0 3.141097 -0.127159 0.659782 27 6 0 3.368851 -2.509834 0.784874 28 1 0 2.888165 -3.462877 0.573885 29 1 0 4.285522 -2.442212 0.202998 30 1 0 3.612050 -2.461577 1.844714 31 6 0 4.644201 1.465303 -0.226546 32 1 0 5.427102 0.709057 -0.200380 33 1 0 4.849015 2.152187 -1.047046 34 1 0 4.669814 2.027398 0.708277 35 8 0 0.767040 -2.845924 1.934919 36 17 0 -0.283660 3.620282 0.278058 37 1 0 -1.989434 -2.691694 1.016249 38 35 0 -1.727150 -1.666616 -1.847316 39 1 0 0.334081 -2.627016 2.771211 40 8 0 -3.362814 0.466294 2.463739 41 6 0 -3.878407 1.704555 1.996347 42 1 0 -3.029629 2.376956 1.853286 43 1 0 -4.401132 1.590860 1.038856 44 1 0 -4.558585 2.157572 2.721600 45 1 0 -4.092624 -0.122832 2.640970 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2532518 0.2089199 0.1593822 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 2488.2642557180 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 = 2488.2198422019 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= 1.09D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.66D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003315 0.002408 0.000032 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= 25596723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2903 272. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 3.83D-15 for 1692 71. Error on total polarization charges = 0.01631 SCF Done: E(RwB97XD) = -3883.72101599 A.U. after 11 cycles NFock= 11 Conv=0.48D-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 0.000026407 -0.000069415 0.000006067 2 6 0.000075640 -0.000107873 -0.000014935 3 1 0.000009603 0.000003822 -0.000040655 4 1 0.000002530 0.000032526 0.000028963 5 6 -0.000015057 -0.000025551 0.000039035 6 1 -0.000004243 0.000034185 -0.000059359 7 6 -0.000016085 -0.000008910 0.000035128 8 1 -0.000016123 -0.000002356 -0.000031404 9 6 -0.000046363 0.000067447 -0.000019331 10 1 -0.000020981 -0.000033065 0.000030149 11 6 0.000031675 -0.000034792 -0.000009890 12 6 0.000004626 -0.000008965 0.000018600 13 1 -0.000013313 0.000005629 -0.000020737 14 6 0.000032661 -0.000034977 0.000036791 15 1 0.000032306 0.000010899 -0.000066151 16 6 0.000029545 -0.000021167 0.000098011 17 1 -0.000007494 0.000026973 -0.000073226 18 6 0.000014862 0.000032502 0.000050748 19 1 -0.000072235 -0.000038462 0.000045048 20 1 -0.000012977 0.000035134 -0.000051876 21 6 0.000035602 -0.000040809 -0.000001811 22 1 0.000006735 0.000003808 -0.000011129 23 8 -0.000177770 0.000080097 0.000107734 24 1 0.000000836 0.000000443 -0.000021071 25 1 0.000014805 0.000047910 -0.000106232 26 8 -0.000005479 -0.000005421 0.000029183 27 6 0.000005844 -0.000008799 0.000001522 28 1 -0.000013476 0.000027134 0.000001726 29 1 0.000018762 -0.000007895 -0.000008528 30 1 0.000014374 -0.000002852 0.000039034 31 6 0.000014809 0.000026772 -0.000012007 32 1 0.000018746 0.000032197 -0.000005190 33 1 0.000038109 -0.000035831 -0.000059927 34 1 0.000003701 -0.000044897 0.000065570 35 8 -0.000009922 0.000005814 0.000055450 36 17 -0.000009139 -0.000022874 0.000026220 37 1 0.000012484 -0.000013522 0.000006377 38 35 0.000002726 -0.000027629 0.000031741 39 1 0.000030539 0.000027280 -0.000024532 40 8 -0.001786181 0.003075839 0.001038543 41 6 -0.000509509 -0.000224177 0.001015206 42 1 0.001488503 -0.001470326 -0.000276238 43 1 -0.001054510 0.000118573 -0.001983497 44 1 -0.000179339 -0.000140297 0.000435139 45 1 0.002003764 -0.001264120 -0.000344256 ------------------------------------------------------------------- Cartesian Forces: Max 0.003075839 RMS 0.000477222 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 5 6 7 8 10 11 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02927 -0.00037 0.00020 0.00038 0.00070 Eigenvalues --- 0.00076 0.00106 0.00121 0.00155 0.00194 Eigenvalues --- 0.00229 0.00272 0.00287 0.00317 0.00459 Eigenvalues --- 0.00522 0.00706 0.00766 0.00866 0.00963 Eigenvalues --- 0.01067 0.01193 0.01514 0.01613 0.01891 Eigenvalues --- 0.02004 0.02049 0.02275 0.02542 0.02626 Eigenvalues --- 0.02819 0.03297 0.03493 0.03630 0.03941 Eigenvalues --- 0.04227 0.04628 0.04941 0.04978 0.05022 Eigenvalues --- 0.05231 0.05290 0.05515 0.05744 0.05921 Eigenvalues --- 0.06052 0.06227 0.06296 0.06458 0.06792 Eigenvalues --- 0.07076 0.07276 0.07666 0.08286 0.08797 Eigenvalues --- 0.09354 0.09436 0.09530 0.09668 0.09782 Eigenvalues --- 0.09997 0.10718 0.11245 0.11421 0.11626 Eigenvalues --- 0.12650 0.13117 0.13167 0.13372 0.13660 Eigenvalues --- 0.13948 0.14830 0.15496 0.16158 0.16823 Eigenvalues --- 0.17687 0.18394 0.18792 0.19062 0.19311 Eigenvalues --- 0.20867 0.21981 0.24349 0.25142 0.25780 Eigenvalues --- 0.28015 0.31273 0.32780 0.34839 0.36126 Eigenvalues --- 0.37258 0.40156 0.43374 0.45853 0.48295 Eigenvalues --- 0.51204 0.52386 0.56117 0.59090 0.60534 Eigenvalues --- 0.63165 0.65622 0.67490 0.69657 0.72570 Eigenvalues --- 0.73165 0.74186 0.74899 0.76779 0.77567 Eigenvalues --- 0.80366 0.81788 0.82478 0.83433 0.84731 Eigenvalues --- 0.85077 0.86434 0.86803 0.87161 0.87785 Eigenvalues --- 0.88737 0.89183 0.89866 0.92572 0.93310 Eigenvalues --- 0.94312 1.07380 1.11116 1.15205 Eigenvectors required to have negative eigenvalues: Y9 Z9 Y35 X35 X39 1 0.43554 0.41548 -0.38439 0.37793 0.18701 Z11 Y7 Z8 X27 Z7 1 -0.17796 0.13686 0.13555 0.11188 0.11152 RFO step: Lambda0=2.686093206D-09 Lambda=-3.96767733D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 TrRot= -0.002684 0.004222 -0.002132 -1.366544 -0.001170 1.366878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.70637 0.00003 0.00000 -0.00011 -0.00410 -1.71047 Y1 2.58076 -0.00007 0.00000 0.00888 0.01469 2.59545 Z1 1.88931 0.00001 0.00000 -0.00506 -0.01057 1.87874 X2 -4.26993 0.00008 0.00000 -0.01270 -0.01672 -4.28665 Y2 3.34576 -0.00011 0.00000 -0.00025 0.00358 3.34934 Z2 0.88477 -0.00001 0.00000 0.02083 0.01385 0.89862 X3 -4.09383 0.00001 0.00000 -0.03435 -0.03816 -4.13199 Y3 4.07410 0.00000 0.00000 0.01077 0.01246 4.08655 Z3 -1.03454 -0.00004 0.00000 0.02276 0.01497 -1.01957 X4 -4.93636 0.00000 0.00000 -0.01187 -0.01668 -4.95305 Y4 4.89645 0.00003 0.00000 -0.01068 -0.00570 4.89074 Z4 2.07179 0.00003 0.00000 0.03526 0.02636 2.09815 X5 -6.28851 -0.00002 0.00000 0.00242 -0.00090 -6.28941 Y5 1.27785 -0.00003 0.00000 -0.01454 -0.01135 1.26650 Z5 0.90032 0.00004 0.00000 0.02757 0.02250 0.92282 X6 -6.19454 0.00000 0.00000 0.02862 0.02523 -6.16931 Y6 0.22115 0.00003 0.00000 -0.02681 -0.02156 0.19959 Z6 2.67726 -0.00006 0.00000 0.01928 0.01546 2.69272 X7 -4.61985 -0.00002 0.00000 -0.00525 -0.00687 -4.62672 Y7 -2.69026 -0.00001 0.00000 -0.00340 -0.00153 -2.69179 Z7 -0.69408 0.00004 0.00000 -0.00882 -0.00896 -0.70304 X8 -4.12382 -0.00002 0.00000 -0.00821 -0.01024 -4.13406 Y8 -2.84585 0.00000 0.00000 -0.02407 -0.01974 -2.86559 Z8 1.30778 -0.00003 0.00000 -0.00958 -0.00940 1.29838 X9 -2.15700 -0.00005 0.00000 -0.00416 -0.00550 -2.16250 Y9 -2.53035 0.00007 0.00000 0.00445 0.00554 -2.52481 Z9 -2.09905 -0.00002 0.00000 -0.00627 -0.00601 -2.10506 X10 -1.98739 -0.00002 0.00000 -0.00674 -0.00820 -1.99559 Y10 -1.12246 -0.00003 0.00000 0.00338 0.00284 -1.11962 Z10 -3.56865 0.00003 0.00000 -0.00730 -0.00862 -3.57728 X11 -0.01179 0.00003 0.00000 -0.00309 -0.00402 -0.01581 Y11 -4.14689 -0.00003 0.00000 0.00518 0.00756 -4.13933 Z11 -1.59786 -0.00001 0.00000 -0.00628 -0.00367 -1.60153 X12 2.64679 0.00000 0.00000 -0.00212 -0.00325 2.64354 Y12 -3.23971 -0.00001 0.00000 0.00512 0.00791 -3.23180 Z12 -2.01952 0.00002 0.00000 -0.00073 0.00147 -2.01804 X13 2.79964 -0.00001 0.00000 0.00281 0.00178 2.80142 Y13 -2.24499 0.00001 0.00000 -0.00007 0.00070 -2.24428 Z13 -3.82385 -0.00002 0.00000 -0.00335 -0.00224 -3.82609 X14 3.51147 0.00003 0.00000 -0.00756 -0.00979 3.50168 Y14 -1.38708 -0.00003 0.00000 0.01079 0.01620 -1.37088 Z14 0.02210 0.00004 0.00000 -0.00380 -0.00352 0.01858 X15 5.48959 0.00003 0.00000 -0.00598 -0.00827 5.48132 Y15 -0.95443 0.00001 0.00000 0.00793 0.01364 -0.94079 Z15 -0.30239 -0.00007 0.00000 0.00110 0.00135 -0.30103 X16 2.04766 0.00003 0.00000 -0.00566 -0.00870 2.03895 Y16 1.08047 -0.00002 0.00000 0.01194 0.01680 1.09727 Z16 -0.01856 0.00010 0.00000 -0.01784 -0.02074 -0.03930 X17 2.32299 -0.00001 0.00000 -0.00361 -0.00644 2.31656 Y17 1.82836 0.00003 0.00000 0.00237 0.00513 1.83349 Z17 -1.92839 -0.00007 0.00000 -0.02155 -0.02523 -1.95362 X18 2.74474 0.00001 0.00000 -0.00335 -0.00752 2.73722 Y18 3.08969 0.00003 0.00000 0.02057 0.02786 3.11755 Z18 1.91192 0.00005 0.00000 -0.02690 -0.03195 1.87998 X19 4.38026 -0.00007 0.00000 -0.00865 -0.01306 4.36720 Y19 4.19850 -0.00004 0.00000 0.02280 0.02999 4.22848 Z19 1.35789 0.00005 0.00000 -0.03781 -0.04374 1.31415 X20 3.10919 -0.00001 0.00000 0.00763 0.00330 3.11249 Y20 2.23758 0.00004 0.00000 0.02826 0.03779 2.27537 Z20 3.75233 -0.00005 0.00000 -0.02558 -0.02957 3.72276 X21 0.32485 0.00004 0.00000 -0.00603 -0.01075 0.31411 Y21 4.62563 -0.00004 0.00000 0.01516 0.02184 4.64747 Z21 2.08106 0.00000 0.00000 -0.02050 -0.02787 2.05319 X22 0.15363 0.00001 0.00000 -0.00065 -0.00615 0.14748 Y22 5.72197 0.00000 0.00000 0.02005 0.02865 5.75062 Z22 3.80230 -0.00001 0.00000 -0.02304 -0.03172 3.77058 X23 -0.58934 -0.00018 0.00000 -0.00701 -0.01000 -0.59934 Y23 0.65091 0.00008 0.00000 0.01673 0.02113 0.67205 Z23 0.34993 0.00011 0.00000 -0.01933 -0.02237 0.32757 X24 -0.22439 0.00000 0.00000 -0.00541 -0.00631 -0.23069 Y24 -5.37651 0.00000 0.00000 0.00519 0.00937 -5.36714 Z24 0.02778 -0.00002 0.00000 -0.00663 -0.00267 0.02511 X25 -1.92648 0.00001 0.00000 0.02071 0.01652 -1.90995 Y25 1.80791 0.00005 0.00000 0.00545 0.01339 1.82130 Z25 3.79843 -0.00011 0.00000 -0.00395 -0.00862 3.78981 X26 -5.97407 -0.00001 0.00000 -0.00122 -0.00348 -5.97756 Y26 -0.45820 -0.00001 0.00000 0.00322 0.00415 -0.45405 Z26 -1.15183 0.00003 0.00000 0.01151 0.00848 -1.14335 X27 -6.21029 0.00001 0.00000 -0.00925 -0.00992 -6.22021 Y27 -4.97244 -0.00001 0.00000 0.00729 0.00776 -4.96468 Z27 -1.43536 0.00000 0.00000 -0.03499 -0.03291 -1.46827 X28 -5.21544 -0.00001 0.00000 -0.01553 -0.01570 -5.23114 Y28 -6.73586 0.00003 0.00000 0.00086 0.00205 -6.73381 Z28 -1.07718 0.00000 0.00000 -0.04899 -0.04465 -1.12182 X29 -7.92364 0.00002 0.00000 -0.01256 -0.01351 -7.93715 Y29 -4.93421 -0.00001 0.00000 0.00205 0.00323 -4.93098 Z29 -0.29997 -0.00001 0.00000 -0.03992 -0.03828 -0.33825 X30 -6.71432 0.00001 0.00000 -0.00314 -0.00338 -6.71771 Y30 -4.87869 0.00000 0.00000 0.02820 0.02622 -4.85247 Z30 -3.42733 0.00004 0.00000 -0.03575 -0.03392 -3.46124 X31 -8.90957 0.00001 0.00000 -0.00993 -0.01357 -8.92314 Y31 2.40280 0.00003 0.00000 -0.03302 -0.03100 2.37180 Z31 0.61652 -0.00001 0.00000 0.06312 0.05616 0.67268 X32 -10.32530 0.00002 0.00000 0.00146 -0.00166 -10.32697 Y32 0.91018 0.00003 0.00000 -0.04404 -0.04252 0.86766 Z32 0.57887 -0.00001 0.00000 0.06807 0.06250 0.64137 X33 -9.32166 0.00004 0.00000 -0.00321 -0.00764 -9.32930 Y33 3.66448 -0.00004 0.00000 -0.04763 -0.04392 3.62056 Z33 2.19041 -0.00006 0.00000 0.07681 0.06832 2.25873 X34 -9.04089 0.00000 0.00000 -0.03740 -0.04099 -9.08188 Y34 3.48205 -0.00004 0.00000 -0.02132 -0.02135 3.46070 Z34 -1.13543 0.00007 0.00000 0.07195 0.06371 -1.07172 X35 -1.31586 -0.00001 0.00000 0.00373 0.00372 -1.31213 Y35 -5.36396 0.00001 0.00000 0.00340 0.00292 -5.36104 Z35 -3.71390 0.00006 0.00000 -0.00825 -0.00454 -3.71845 X36 0.19269 -0.00001 0.00000 -0.02496 -0.02983 0.16286 Y36 6.89460 -0.00002 0.00000 0.00555 0.00925 6.90385 Z36 -0.47194 0.00003 0.00000 -0.02795 -0.03794 -0.50988 X37 3.90964 0.00001 0.00000 -0.00199 -0.00256 3.90708 Y37 -4.86187 -0.00001 0.00000 0.00491 0.00806 -4.85380 Z37 -2.07856 0.00001 0.00000 0.00707 0.01143 -2.06713 X38 3.43990 0.00000 0.00000 -0.02291 -0.02539 3.41451 Y38 -3.01096 -0.00003 0.00000 0.02345 0.03267 -2.97829 Z38 3.36518 0.00003 0.00000 0.00202 0.00412 3.36930 X39 -0.54922 0.00003 0.00000 0.00523 0.00543 -0.54379 Y39 -4.89628 0.00003 0.00000 0.00731 0.00527 -4.89101 Z39 -5.30501 -0.00002 0.00000 -0.00627 -0.00293 -5.30794 X40 6.18282 -0.00179 0.00000 0.05621 0.05425 6.23707 Y40 1.24609 0.00308 0.00000 -0.02182 -0.02101 1.22509 Z40 -4.79096 0.00104 0.00000 0.00126 -0.00079 -4.79175 X41 7.07091 -0.00051 0.00000 0.05205 0.04909 7.12000 Y41 3.61665 -0.00022 0.00000 -0.03087 -0.02873 3.58792 Z41 -3.89839 0.00102 0.00000 0.01193 0.00738 -3.89101 X42 5.41836 0.00149 0.00000 0.05411 0.05068 5.46904 Y42 4.81176 -0.00147 0.00000 -0.04019 -0.03823 4.77353 Z42 -3.58041 -0.00028 0.00000 0.01282 0.00652 -3.57389 X43 8.10404 -0.00105 0.00000 0.04360 0.04028 8.14433 Y43 3.42501 0.00012 0.00000 -0.03820 -0.03367 3.39134 Z43 -2.11185 -0.00198 0.00000 0.00634 0.00226 -2.10959 X44 8.28896 -0.00018 0.00000 0.05777 0.05483 8.34379 Y44 4.54456 -0.00014 0.00000 -0.02350 -0.02252 4.52204 Z44 -5.28356 0.00044 0.00000 0.02423 0.01890 -5.26466 X45 7.60256 0.00200 0.00000 0.06565 0.06413 7.66669 Y45 0.19896 -0.00126 0.00000 -0.05677 -0.05581 0.14315 Z45 -5.16707 -0.00034 0.00000 0.08815 0.08767 -5.07939 Item Value Threshold Converged? Maximum Force 0.003076 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.087675 0.001800 NO RMS Displacement 0.025487 0.001200 NO Predicted change in Energy=-7.542760D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905142 1.373453 0.994186 2 6 0 -2.268397 1.772395 0.475532 3 1 0 -2.186553 2.162510 -0.539533 4 1 0 -2.621040 2.588070 1.110292 5 6 0 -3.328213 0.670202 0.488335 6 1 0 -3.264656 0.105618 1.424926 7 6 0 -2.448354 -1.424433 -0.372031 8 1 0 -2.187650 -1.516402 0.687072 9 6 0 -1.144347 -1.336071 -1.113952 10 1 0 -1.056023 -0.592477 -1.893013 11 6 0 -0.008366 -2.190441 -0.847491 12 6 0 1.398904 -1.710196 -1.067903 13 1 0 1.482447 -1.187623 -2.024682 14 6 0 1.853011 -0.725436 0.009830 15 1 0 2.900587 -0.497844 -0.159301 16 6 0 1.078968 0.580652 -0.020796 17 1 0 1.225868 0.970243 -1.033812 18 6 0 1.448475 1.649738 0.994840 19 1 0 2.311025 2.237618 0.695419 20 1 0 1.647061 1.204071 1.970002 21 6 0 0.166219 2.459334 1.086499 22 1 0 0.078043 3.043096 1.995306 23 8 0 -0.317158 0.355633 0.173342 24 1 0 -0.122078 -2.840171 0.013287 25 1 0 -1.010705 0.963788 2.005480 26 8 0 -3.163187 -0.240274 -0.605034 27 6 0 -3.291596 -2.627195 -0.776975 28 1 0 -2.768198 -3.563378 -0.593642 29 1 0 -4.200159 -2.609361 -0.178994 30 1 0 -3.554857 -2.567819 -1.831611 31 6 0 -4.721923 1.255101 0.355967 32 1 0 -5.464795 0.459146 0.339401 33 1 0 -4.936852 1.915915 1.195271 34 1 0 -4.805922 1.831325 -0.567129 35 8 0 -0.694352 -2.836939 -1.967717 36 17 0 0.086182 3.653358 -0.269817 37 1 0 2.067539 -2.568523 -1.093877 38 35 0 1.806878 -1.576043 1.782957 39 1 0 -0.287760 -2.588213 -2.808840 40 8 0 3.300518 0.648288 -2.535686 41 6 0 3.767741 1.898646 -2.059034 42 1 0 2.894091 2.526043 -1.891219 43 1 0 4.309792 1.794619 -1.116346 44 1 0 4.415343 2.392963 -2.785936 45 1 0 4.057036 0.075752 -2.687899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512158 0.000000 3 H 2.148702 1.090525 0.000000 4 H 2.105489 1.092064 1.758352 0.000000 5 C 2.573271 1.529119 2.141702 2.136620 0.000000 6 H 2.712978 2.161487 3.041745 2.583758 1.095444 7 C 3.475086 3.312168 3.600383 4.281038 2.429378 8 H 3.176541 3.296583 3.878010 4.148932 2.474191 9 C 3.441364 3.667765 3.695432 4.746237 3.370716 10 H 3.496221 3.559841 3.271079 4.645966 3.525340 11 C 4.110635 4.749968 4.877245 5.787327 4.581386 12 C 4.366890 5.287695 5.304010 6.275314 5.516684 13 H 4.623122 5.392736 5.185617 6.397072 5.736656 14 C 3.603013 4.841698 4.996010 5.675163 5.387194 15 H 4.394981 5.681143 5.753352 6.451597 6.370378 16 C 2.365463 3.587679 3.665377 4.358801 4.437396 17 H 2.969269 3.889917 3.648346 4.691828 4.811093 18 C 2.369778 3.754978 3.978777 4.177888 4.902325 19 H 3.343616 4.608241 4.664649 4.961874 5.856678 20 H 2.737635 4.229331 4.681128 4.568505 5.218592 21 C 1.528226 2.602407 2.875347 2.790332 3.971127 22 H 2.180964 3.070860 3.511302 2.876691 4.416353 23 O 1.433690 2.430198 2.695855 3.342084 3.043785 24 H 4.396587 5.108436 5.440081 6.075692 4.777833 25 H 1.096214 2.139247 3.049041 2.456183 2.785457 26 O 3.203184 2.453387 2.594509 3.351984 1.432360 27 C 4.983709 4.687440 4.921258 5.586628 3.532021 28 H 5.510398 5.464742 5.755610 6.384776 4.405394 29 H 5.300594 4.833207 5.191855 5.582935 3.458490 30 H 5.526277 5.080880 5.090946 6.009160 3.989774 31 C 3.871583 2.510315 2.837854 2.599909 1.517253 32 H 4.696290 3.458340 3.797479 3.635042 2.152140 33 H 4.073008 2.767540 3.261058 2.412882 2.153899 34 H 4.226516 2.744021 2.640368 2.856591 2.155420 35 O 5.152155 5.449132 5.409332 6.528169 5.026873 36 Cl 2.788977 3.104450 2.731428 3.220030 4.596967 37 H 5.360598 6.333004 6.386491 7.309691 6.488981 38 Br 4.083716 5.434084 5.942915 6.115454 5.752463 39 H 5.526208 5.807316 5.596834 6.899109 5.543734 40 O 5.538360 6.429919 6.032034 7.219471 7.285963 41 C 5.606587 6.547894 6.150782 7.164946 7.638765 42 H 4.907972 5.728941 5.269928 6.279298 6.915453 43 H 5.641566 6.768097 6.532270 7.322835 7.885331 44 H 6.605776 7.462885 6.977425 8.045455 8.582040 45 H 6.313873 7.273032 6.924770 8.082988 8.061249 6 7 8 9 10 6 H 0.000000 7 C 2.497291 0.000000 8 H 2.082143 1.094589 0.000000 9 C 3.608334 1.502893 2.089183 0.000000 10 H 4.046494 2.223538 2.964972 1.080588 0.000000 11 C 4.586850 2.601225 2.749271 1.446168 2.178117 12 C 5.591079 3.920113 3.997606 2.571034 2.820775 13 H 6.008931 4.270659 4.575075 2.784154 2.610626 14 C 5.374353 4.374489 4.172676 3.258821 3.478645 15 H 6.394073 5.432770 5.257752 4.239749 4.320819 16 C 4.602482 4.072558 3.945821 3.132402 3.072395 17 H 5.192088 4.435351 4.560367 3.308085 2.896092 18 C 4.978242 5.148218 4.831208 4.481605 4.431674 19 H 6.013803 6.099324 5.859250 5.290053 5.103570 20 H 5.062477 5.400609 4.873592 4.873915 5.045506 21 C 4.174377 4.903769 4.637534 4.578719 4.436769 22 H 4.486397 5.652061 5.256793 5.508070 5.442658 23 O 3.211964 2.829852 2.695770 2.281058 2.390535 24 H 4.532791 2.750335 2.544196 2.139630 3.091660 25 H 2.480685 3.663741 3.045447 3.877895 4.197888 26 O 2.061716 1.402679 2.061483 2.352761 2.494610 27 C 3.509609 1.523703 2.143826 2.528089 3.222329 28 H 4.216945 2.174051 2.483420 2.805087 3.666901 29 H 3.289200 2.123708 2.448432 3.439971 4.109899 30 H 4.223330 2.159178 3.052621 2.800499 3.185893 31 C 2.141872 3.588733 3.770067 4.655522 4.680842 32 H 2.478700 3.626696 3.842310 4.899113 5.052410 33 H 2.475108 4.450504 4.426871 5.503728 5.557910 34 H 3.053170 4.024444 4.431213 4.872221 4.657738 35 O 5.174469 2.760056 3.319888 1.784381 2.274643 36 Cl 5.165920 5.676115 5.728208 5.207798 4.686844 37 H 6.475160 4.714158 4.731318 3.440284 3.781536 38 Br 5.355057 4.772208 4.142557 4.142391 4.761971 39 H 5.834674 3.458408 4.120651 2.274698 2.326356 40 O 7.686511 6.482831 6.722502 5.071078 4.575147 41 C 8.050313 7.247666 7.393939 5.956944 5.431570 42 H 7.401718 6.815857 6.986632 5.641723 5.032749 43 H 8.165970 7.522556 7.512119 6.288788 5.923969 44 H 9.052386 8.216434 8.422852 6.900100 6.296507 45 H 8.397821 7.066392 7.274716 5.614708 5.217447 11 12 13 14 15 11 C 0.000000 12 C 1.503205 0.000000 13 H 2.148010 1.093384 0.000000 14 C 2.519120 1.528880 2.119003 0.000000 15 H 3.435185 2.133168 2.442655 1.085273 0.000000 16 C 3.089446 2.539050 2.702804 1.518534 2.121470 17 H 3.398231 2.686235 2.388314 2.087540 2.392641 18 C 4.501505 3.942908 4.143584 2.602950 2.837742 19 H 5.231429 4.418880 4.451715 3.075630 2.925898 20 H 4.711838 4.217037 4.658841 2.758204 3.000295 21 C 5.038969 4.852416 4.971137 3.761283 4.215885 22 H 5.956415 5.807040 6.002637 4.614593 5.014713 23 O 2.760425 2.958582 3.232882 2.430037 3.345588 24 H 1.084443 2.181559 3.075505 2.893629 3.827895 25 H 4.369587 4.733084 5.204477 3.877753 4.703281 26 O 3.716831 4.815350 4.949221 5.076976 6.085588 27 C 3.312903 4.788143 5.140100 5.541004 6.577141 28 H 3.092907 4.585188 5.075438 5.456526 6.459201 29 H 4.265385 5.740049 6.141654 6.342373 7.408069 30 H 3.699797 5.085126 5.226533 6.002526 6.982419 31 C 5.961350 6.948735 7.080155 6.875471 7.838430 32 H 6.180747 7.334637 7.520964 7.420386 8.434699 33 H 6.732386 7.642803 7.823519 7.381345 8.311832 34 H 6.266558 7.161914 7.126155 7.156207 8.061119 35 O 1.464049 2.541837 2.731655 3.854633 4.654602 36 Cl 5.873043 5.579237 5.335185 4.730087 5.016530 37 H 2.124390 1.088335 1.765110 2.158972 2.419734 38 Br 3.254513 2.883027 3.841125 1.967140 2.476101 39 H 2.020686 2.578102 2.389600 3.999718 4.642764 40 O 4.675158 3.366448 2.633833 3.234509 2.668477 41 C 5.696267 4.429162 3.840417 3.851259 3.178696 42 H 5.635498 4.567182 3.975156 3.907678 3.484749 43 H 5.882132 4.556243 4.208649 3.695230 2.856079 44 H 6.658405 5.374612 4.690627 4.909813 4.189328 45 H 5.005020 3.588826 2.943550 3.574545 2.839049 16 17 18 19 20 16 C 0.000000 17 H 1.095245 0.000000 18 C 1.520197 2.150976 0.000000 19 H 2.185512 2.402924 1.085931 0.000000 20 H 2.162096 3.042199 1.090410 1.770205 0.000000 21 C 2.364035 2.799280 1.519219 2.191413 2.132874 22 H 3.336189 3.845748 2.195555 2.706420 2.417534 23 O 1.427407 2.053264 2.338168 3.274412 2.793920 24 H 3.625700 4.175240 4.856889 5.671792 4.828507 25 H 2.935868 3.773539 2.745813 3.791146 2.668841 26 O 4.360176 4.573075 5.234422 6.148018 5.644061 27 C 5.473930 5.780571 6.625689 7.564635 6.827504 28 H 5.683470 6.058056 6.890588 7.817400 6.985368 29 H 6.170121 6.556375 7.171114 8.164148 7.304138 30 H 5.887635 6.000808 7.128109 7.992913 7.465880 31 C 5.852108 6.114643 6.215924 7.109355 6.570516 32 H 6.554795 6.849226 7.045595 7.984552 7.334321 33 H 6.281070 6.621346 6.394015 7.272212 6.667447 34 H 6.041076 6.110790 6.449047 7.239477 6.962145 35 O 4.314521 4.365096 5.787808 6.471144 6.108814 36 Cl 3.238697 3.013582 2.733074 2.808189 3.667715 37 H 3.470745 3.637977 4.747600 5.134184 4.878178 38 Br 2.904258 3.841267 3.339947 3.997613 2.790979 39 H 4.436535 4.254928 5.953380 6.505548 6.400179 40 O 3.356267 2.581366 4.110667 3.734314 4.831566 41 C 3.622295 2.893809 3.842798 3.134316 4.605741 42 H 3.252337 2.436930 3.344705 2.667181 4.267519 43 H 3.621073 3.193274 3.558825 2.733827 4.118789 44 H 4.697006 3.907278 4.863019 4.070887 5.629901 45 H 4.029547 3.398769 4.779601 4.378248 5.364431 21 22 23 24 25 21 C 0.000000 22 H 1.083736 0.000000 23 O 2.343730 3.270810 0.000000 24 H 5.414763 6.211383 3.205750 0.000000 25 H 2.113371 2.347126 2.051241 4.385042 0.000000 26 O 4.608049 5.296024 3.010126 4.048472 3.591341 27 C 6.426648 7.154873 4.318292 3.273487 5.083274 28 H 6.907007 7.645211 4.685564 2.809510 5.508127 29 H 6.808701 7.414909 4.898268 4.089131 5.264213 30 H 6.901742 7.702313 4.800948 3.906634 5.802433 31 C 5.087022 5.378108 4.499372 6.168246 4.071720 32 H 6.022228 6.335762 5.151354 6.287803 4.782196 33 H 5.133077 5.201901 4.982007 6.870189 4.120391 34 H 5.277411 5.646909 4.782778 6.640644 4.666328 35 O 6.174085 7.132809 3.862502 2.062009 5.507441 36 Cl 1.808782 2.345905 3.351725 6.503033 3.689706 37 H 5.800724 6.707564 3.980365 2.468608 5.617724 38 Br 4.411472 4.936640 3.291469 2.906996 3.799873 39 H 6.391988 7.411160 4.190526 2.838192 6.026363 40 O 5.120932 6.053870 4.529024 5.511875 6.269639 41 C 4.814531 5.600117 4.904161 6.471599 6.342537 42 H 4.038878 4.827271 4.391493 6.443653 5.733440 43 H 4.739575 5.398961 5.014244 6.511438 6.224449 44 H 5.749366 6.488075 5.941768 7.470577 7.378496 45 H 5.921655 6.824216 5.234368 5.767496 6.964080 26 27 28 29 30 26 O 0.000000 27 C 2.396548 0.000000 28 H 3.346516 1.088115 0.000000 29 H 2.620953 1.087835 1.769913 0.000000 30 H 2.659955 1.088618 1.772720 1.774622 0.000000 31 C 2.364176 4.289711 5.285503 3.936050 4.556562 32 H 2.584287 3.936317 4.931826 3.359133 4.186129 33 H 3.322068 5.218857 6.158403 4.786381 5.583529 34 H 2.644151 4.713345 5.766788 4.498587 4.745160 35 O 3.833370 2.864880 2.591647 3.942335 2.876359 36 Cl 5.082435 7.149261 7.767473 7.589639 7.375595 37 H 5.746321 5.368817 4.962291 6.334249 5.670589 38 Br 5.673476 5.801087 5.525310 6.403241 6.541936 39 H 4.317136 3.626710 3.465635 4.714171 3.410178 40 O 6.804149 7.568211 7.637996 8.510372 7.604947 41 C 7.397760 8.482991 8.642892 9.345807 8.580295 42 H 6.782138 8.127737 8.415834 8.923702 8.218266 43 H 7.761936 8.800495 8.892655 9.627717 9.021927 44 H 8.314108 9.414606 9.585793 10.297876 9.436322 45 H 7.521292 8.059773 8.013302 9.038015 8.103247 31 32 33 34 35 31 C 0.000000 32 H 1.088888 0.000000 33 H 1.089633 1.770145 0.000000 34 H 1.091419 1.771661 1.769280 0.000000 35 O 6.194000 6.240521 7.112871 6.376468 0.000000 36 Cl 5.409355 6.433310 5.513263 5.228851 6.753966 37 H 7.925840 8.243610 8.626232 8.178055 2.909241 38 Br 7.257888 7.687853 7.616893 7.801422 4.681193 39 H 6.666999 6.782294 7.611448 6.706070 0.966784 40 O 8.549236 9.226733 9.131330 8.425507 5.331827 41 C 8.849902 9.646987 9.293048 8.702758 6.507256 42 H 8.041692 8.894869 8.439333 7.843854 6.453243 43 H 9.166825 9.972223 9.531984 9.132318 6.871508 44 H 9.729127 10.541560 10.175517 9.501067 7.357332 45 H 9.366222 9.998840 9.967710 9.280718 5.619442 36 37 38 39 40 36 Cl 0.000000 37 H 6.581538 0.000000 38 Br 5.875484 3.054363 0.000000 39 H 6.748606 2.913575 5.147485 0.000000 40 O 4.949400 3.734558 5.082252 4.839968 0.000000 41 C 4.453558 4.876250 5.538894 6.094358 1.417353 42 H 3.432802 5.222407 5.613262 6.092767 2.026446 43 H 4.691525 4.905631 5.102147 6.573526 2.085002 44 H 5.163437 5.743830 6.590287 6.850680 2.085509 45 H 5.866350 3.673036 5.270692 5.097901 0.960878 41 42 43 44 45 41 C 0.000000 42 H 1.088601 0.000000 43 H 1.092384 1.771897 0.000000 44 H 1.091844 1.769869 1.776707 0.000000 45 H 1.949899 2.826847 2.342684 2.346798 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 0.843247 1.409115 -0.965725 2 6 0 2.172670 1.864968 -0.407645 3 1 0 2.047515 2.235058 0.610498 4 1 0 2.500744 2.706282 -1.021781 5 6 0 3.284516 0.815207 -0.409667 6 1 0 3.271015 0.262689 -1.355468 7 6 0 2.486347 -1.332199 0.398694 8 1 0 2.256111 -1.420276 -0.667776 9 6 0 1.162012 -1.317904 1.109062 10 1 0 1.019017 -0.591467 1.896153 11 6 0 0.075436 -2.221583 0.802275 12 6 0 -1.358323 -1.812838 0.994335 13 1 0 -1.490166 -1.309644 1.956054 14 6 0 -1.833267 -0.834542 -0.080299 15 1 0 -2.894405 -0.660088 0.065881 16 6 0 -1.124220 0.506545 -0.011861 17 1 0 -1.314262 0.873023 1.002604 18 6 0 -1.520266 1.572164 -1.021120 19 1 0 -2.417216 2.113320 -0.734978 20 1 0 -1.673412 1.132529 -2.007153 21 6 0 -0.276794 2.443647 -1.069295 22 1 0 -0.194956 3.044869 -1.967247 23 8 0 0.285440 0.351764 -0.174315 24 1 0 0.241224 -2.851801 -0.064534 25 1 0 0.992940 1.020580 -1.979785 26 8 0 3.137263 -0.118837 0.666219 27 6 0 3.376681 -2.499212 0.807422 28 1 0 2.903734 -3.456494 0.597836 29 1 0 4.297532 -2.428627 0.232586 30 1 0 3.611153 -2.443496 1.869028 31 6 0 4.644715 1.464181 -0.234318 32 1 0 5.424568 0.704615 -0.210537 33 1 0 4.847714 2.147368 -1.058543 34 1 0 4.678393 2.029511 0.698668 35 8 0 0.764541 -2.851577 1.929964 36 17 0 -0.287420 3.619144 0.305401 37 1 0 -1.985127 -2.702547 0.991455 38 35 0 -1.703161 -1.654599 -1.863617 39 1 0 0.326158 -2.635600 2.764137 40 8 0 -3.406681 0.428874 2.447584 41 6 0 -3.922110 1.662561 1.977225 42 1 0 -3.075996 2.333647 1.840156 43 1 0 -4.435518 1.547157 1.019938 44 1 0 -4.610256 2.114012 2.694701 45 1 0 -4.138108 -0.181563 2.572755 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2535732 0.2084979 0.1593761 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 2488.0392947383 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 = 2487.9948934071 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= 1.09D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.71D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002657 0.002455 -0.001687 Ang= -0.46 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 5.55D-15 for 2902. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 2907 1664. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2902. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2892 258. Error on total polarization charges = 0.01632 SCF Done: E(RwB97XD) = -3883.72099534 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 -0.000042837 -0.000012313 0.000026097 2 6 0.000064786 -0.000026165 -0.000014184 3 1 0.000000291 -0.000059734 0.000104715 4 1 0.000053705 -0.000028912 -0.000032809 5 6 -0.000112682 -0.000043924 0.000090002 6 1 -0.000020576 0.000165934 -0.000249544 7 6 -0.000097646 -0.000016907 0.000061133 8 1 -0.000039460 0.000014015 -0.000105786 9 6 -0.000048433 0.000072579 -0.000022489 10 1 -0.000010939 0.000007241 -0.000004397 11 6 0.000049728 -0.000021863 0.000026471 12 6 0.000001999 0.000013012 -0.000017456 13 1 -0.000021730 -0.000006885 0.000023437 14 6 0.000015118 0.000008304 -0.000028444 15 1 0.000015383 -0.000012306 0.000012348 16 6 0.000050258 0.000002260 0.000059184 17 1 -0.000019902 0.000020741 -0.000007434 18 6 0.000046191 0.000003510 0.000049300 19 1 -0.000072255 -0.000062502 0.000080474 20 1 -0.000026727 0.000037906 -0.000059083 21 6 -0.000002935 -0.000009503 0.000006935 22 1 -0.000002013 0.000004130 -0.000018495 23 8 -0.000137181 0.000021913 0.000081657 24 1 0.000009444 -0.000017355 0.000016672 25 1 0.000011278 0.000049112 -0.000131670 26 8 -0.000009963 -0.000041697 0.000127236 27 6 0.000068459 0.000005768 -0.000032304 28 1 -0.000032304 0.000102151 0.000001294 29 1 0.000007831 -0.000005220 0.000010357 30 1 0.000040081 -0.000022234 0.000130450 31 6 0.000150876 0.000036381 -0.000130584 32 1 0.000052402 0.000053321 -0.000041858 33 1 0.000087687 -0.000073511 -0.000132914 34 1 0.000027543 -0.000165559 0.000242394 35 8 -0.000020488 -0.000035870 0.000055141 36 17 -0.000013759 -0.000046822 0.000061340 37 1 0.000002978 0.000002814 -0.000005321 38 35 0.000029970 -0.000016553 -0.000037978 39 1 0.000022857 0.000020905 -0.000061840 40 8 0.003071889 -0.002837188 -0.000748251 41 6 0.000120339 0.000004532 -0.000192923 42 1 -0.000222991 0.000311314 -0.000045458 43 1 0.000206631 -0.000017987 0.000565109 44 1 0.000046819 0.000187389 -0.000212923 45 1 -0.003299724 0.002435776 0.000502399 ------------------------------------------------------------------- Cartesian Forces: Max 0.003299724 RMS 0.000518299 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 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02927 -0.00014 0.00028 0.00040 0.00072 Eigenvalues --- 0.00076 0.00106 0.00121 0.00155 0.00194 Eigenvalues --- 0.00229 0.00274 0.00287 0.00317 0.00459 Eigenvalues --- 0.00522 0.00708 0.00771 0.00935 0.00964 Eigenvalues --- 0.01067 0.01193 0.01514 0.01613 0.01891 Eigenvalues --- 0.02004 0.02049 0.02276 0.02541 0.02626 Eigenvalues --- 0.02819 0.03296 0.03493 0.03629 0.03941 Eigenvalues --- 0.04227 0.04628 0.04941 0.04978 0.05021 Eigenvalues --- 0.05232 0.05291 0.05515 0.05744 0.05921 Eigenvalues --- 0.06052 0.06226 0.06296 0.06458 0.06792 Eigenvalues --- 0.07076 0.07277 0.07667 0.08287 0.08797 Eigenvalues --- 0.09353 0.09435 0.09531 0.09668 0.09783 Eigenvalues --- 0.09999 0.10718 0.11248 0.11421 0.11626 Eigenvalues --- 0.12650 0.13116 0.13168 0.13375 0.13660 Eigenvalues --- 0.13948 0.14832 0.15499 0.16158 0.16824 Eigenvalues --- 0.17691 0.18394 0.18794 0.19060 0.19310 Eigenvalues --- 0.20866 0.21982 0.24349 0.25144 0.25780 Eigenvalues --- 0.28013 0.31273 0.32781 0.34841 0.36129 Eigenvalues --- 0.37259 0.40156 0.43374 0.45853 0.48294 Eigenvalues --- 0.51204 0.52387 0.56117 0.59089 0.60534 Eigenvalues --- 0.63165 0.65623 0.67494 0.69655 0.72570 Eigenvalues --- 0.73163 0.74184 0.74899 0.76780 0.77565 Eigenvalues --- 0.80373 0.81789 0.82475 0.83436 0.84726 Eigenvalues --- 0.85077 0.86436 0.86805 0.87162 0.87787 Eigenvalues --- 0.88734 0.89183 0.89865 0.92572 0.93311 Eigenvalues --- 0.94313 1.07380 1.11116 1.15215 Eigenvectors required to have negative eigenvalues: Y9 Z9 Y35 X35 X39 1 0.43561 0.41541 -0.38426 0.37786 0.18697 Z11 Y7 Z8 X27 Z7 1 -0.17811 0.13687 0.13551 0.11186 0.11149 RFO step: Lambda0=6.622773920D-09 Lambda=-2.38483765D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 TrRot= -0.002379 0.003190 -0.000364 -1.054902 -0.000869 1.055211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.71047 -0.00004 0.00000 -0.00875 -0.01274 -1.72321 Y1 2.59545 -0.00001 0.00000 0.00584 0.00991 2.60536 Z1 1.87874 0.00003 0.00000 -0.00335 -0.00642 1.87232 X2 -4.28665 0.00006 0.00000 -0.01968 -0.02349 -4.31013 Y2 3.34934 -0.00003 0.00000 -0.00111 0.00144 3.35078 Z2 0.89862 -0.00001 0.00000 0.01880 0.01406 0.91269 X3 -4.13199 0.00000 0.00000 -0.03787 -0.04109 -4.17307 Y3 4.08655 -0.00006 0.00000 0.01219 0.01333 4.09989 Z3 -1.01957 0.00010 0.00000 0.02119 0.01594 -1.00363 X4 -4.95305 0.00005 0.00000 -0.02032 -0.02512 -4.97817 Y4 4.89074 -0.00003 0.00000 -0.01182 -0.00856 4.88219 Z4 2.09815 -0.00003 0.00000 0.03442 0.02823 2.12638 X5 -6.28941 -0.00011 0.00000 -0.00697 -0.01015 -6.29956 Y5 1.26650 -0.00004 0.00000 -0.01336 -0.01141 1.25509 Z5 0.92282 0.00009 0.00000 0.02112 0.01711 0.93992 X6 -6.16931 -0.00002 0.00000 0.01022 0.00663 -6.16268 Y6 0.19959 0.00017 0.00000 -0.02087 -0.01754 0.18205 Z6 2.69272 -0.00025 0.00000 0.01541 0.01227 2.70499 X7 -4.62672 -0.00010 0.00000 -0.00490 -0.00615 -4.63287 Y7 -2.69179 -0.00002 0.00000 -0.00296 -0.00173 -2.69352 Z7 -0.70304 0.00006 0.00000 -0.00208 -0.00239 -0.70543 X8 -4.13406 -0.00004 0.00000 -0.00165 -0.00370 -4.13775 Y8 -2.86559 0.00001 0.00000 -0.01199 -0.00910 -2.87469 Z8 1.29838 -0.00011 0.00000 -0.00375 -0.00371 1.29467 X9 -2.16250 -0.00005 0.00000 -0.00780 -0.00849 -2.17099 Y9 -2.52481 0.00007 0.00000 0.00479 0.00572 -2.51909 Z9 -2.10506 -0.00002 0.00000 -0.00645 -0.00584 -2.11090 X10 -1.99559 -0.00001 0.00000 -0.01516 -0.01565 -2.01125 Y10 -1.11962 0.00001 0.00000 0.00301 0.00286 -1.11676 Z10 -3.57728 0.00000 0.00000 -0.00903 -0.00941 -3.58668 X11 -0.01581 0.00005 0.00000 -0.00255 -0.00297 -0.01878 Y11 -4.13933 -0.00002 0.00000 0.01091 0.01288 -4.12646 Z11 -1.60153 0.00003 0.00000 -0.00792 -0.00517 -1.60669 X12 2.64354 0.00000 0.00000 -0.00554 -0.00606 2.63749 Y12 -3.23180 0.00001 0.00000 0.01757 0.02004 -3.21176 Z12 -2.01804 -0.00002 0.00000 -0.01113 -0.00794 -2.02598 X13 2.80142 -0.00002 0.00000 -0.00997 -0.01002 2.79140 Y13 -2.24428 -0.00001 0.00000 0.01676 0.01792 -2.22637 Z13 -3.82609 0.00002 0.00000 -0.01157 -0.00905 -3.83515 X14 3.50168 0.00002 0.00000 -0.00712 -0.00908 3.49260 Y14 -1.37088 0.00001 0.00000 0.01997 0.02424 -1.34663 Z14 0.01858 -0.00003 0.00000 -0.01293 -0.01078 0.00780 X15 5.48132 0.00002 0.00000 -0.00785 -0.00981 5.47150 Y15 -0.94079 -0.00001 0.00000 0.02152 0.02616 -0.91463 Z15 -0.30103 0.00001 0.00000 -0.01415 -0.01147 -0.31250 X16 2.03895 0.00005 0.00000 -0.00905 -0.01175 2.02720 Y16 1.09727 0.00000 0.00000 0.01867 0.02244 1.11971 Z16 -0.03930 0.00006 0.00000 -0.01467 -0.01501 -0.05431 X17 2.31656 -0.00002 0.00000 -0.00716 -0.00927 2.30728 Y17 1.83349 0.00002 0.00000 0.01970 0.02212 1.85561 Z17 -1.95362 -0.00001 0.00000 -0.01417 -0.01495 -1.96857 X18 2.73722 0.00005 0.00000 -0.01260 -0.01675 2.72047 Y18 3.11755 0.00000 0.00000 0.01909 0.02453 3.14208 Z18 1.87998 0.00005 0.00000 -0.01336 -0.01493 1.86505 X19 4.36720 -0.00007 0.00000 -0.01588 -0.02013 4.34708 Y19 4.22848 -0.00006 0.00000 0.02328 0.02880 4.25728 Z19 1.31415 0.00008 0.00000 -0.01372 -0.01544 1.29871 X20 3.11249 -0.00003 0.00000 -0.00879 -0.01347 3.09902 Y20 2.27537 0.00004 0.00000 0.01903 0.02598 2.30135 Z20 3.72276 -0.00006 0.00000 -0.01442 -0.01519 3.70757 X21 0.31411 0.00000 0.00000 -0.01621 -0.02091 0.29320 Y21 4.64747 -0.00001 0.00000 0.01270 0.01753 4.66500 Z21 2.05319 0.00001 0.00000 -0.00907 -0.01283 2.04035 X22 0.14748 0.00000 0.00000 -0.01584 -0.02161 0.12587 Y22 5.75062 0.00000 0.00000 0.01385 0.01992 5.77054 Z22 3.77058 -0.00002 0.00000 -0.00979 -0.01446 3.75613 X23 -0.59934 -0.00014 0.00000 -0.01045 -0.01318 -0.61252 Y23 0.67205 0.00002 0.00000 0.01738 0.02062 0.69266 Z23 0.32757 0.00008 0.00000 -0.01996 -0.02111 0.30646 X24 -0.23069 0.00001 0.00000 0.00229 0.00156 -0.22914 Y24 -5.36714 -0.00002 0.00000 0.01250 0.01564 -5.35151 Z24 0.02511 0.00002 0.00000 -0.00595 -0.00236 0.02275 X25 -1.90995 0.00001 0.00000 0.00819 0.00363 -1.90633 Y25 1.82130 0.00005 0.00000 -0.00226 0.00320 1.82450 Z25 3.78981 -0.00013 0.00000 -0.00417 -0.00673 3.78308 X26 -5.97756 -0.00001 0.00000 -0.00700 -0.00875 -5.98631 Y26 -0.45405 -0.00004 0.00000 -0.00168 -0.00120 -0.45525 Z26 -1.14335 0.00013 0.00000 0.01089 0.00830 -1.13505 X27 -6.22021 0.00007 0.00000 -0.00429 -0.00450 -6.22471 Y27 -4.96468 0.00001 0.00000 -0.00051 -0.00036 -4.96504 Z27 -1.46827 -0.00003 0.00000 -0.01080 -0.01008 -1.47835 X28 -5.23114 -0.00003 0.00000 -0.00346 -0.00327 -5.23441 Y28 -6.73381 0.00010 0.00000 -0.00139 -0.00068 -6.73449 Z28 -1.12182 0.00000 0.00000 -0.01828 -0.01580 -1.13762 X29 -7.93715 0.00001 0.00000 -0.00403 -0.00473 -7.94188 Y29 -4.93098 -0.00001 0.00000 -0.00553 -0.00506 -4.93604 Z29 -0.33825 0.00001 0.00000 -0.01021 -0.01024 -0.34849 X30 -6.71771 0.00004 0.00000 -0.00484 -0.00423 -6.72193 Y30 -4.85247 -0.00002 0.00000 0.00734 0.00582 -4.84665 Z30 -3.46124 0.00013 0.00000 -0.01014 -0.00972 -3.47097 X31 -8.92314 0.00015 0.00000 -0.01559 -0.01900 -8.94214 Y31 2.37180 0.00004 0.00000 -0.02901 -0.02804 2.34375 Z31 0.67268 -0.00013 0.00000 0.04274 0.03677 0.70945 X32 -10.32697 0.00005 0.00000 -0.00626 -0.00919 -10.33615 Y32 0.86766 0.00005 0.00000 -0.03796 -0.03744 0.83022 Z32 0.64137 -0.00004 0.00000 0.04648 0.04106 0.68244 X33 -9.32930 0.00009 0.00000 -0.01307 -0.01754 -9.34684 Y33 3.62056 -0.00007 0.00000 -0.03762 -0.03558 3.58497 Z33 2.25873 -0.00013 0.00000 0.05018 0.04310 2.30183 X34 -9.08188 0.00003 0.00000 -0.03410 -0.03710 -9.11898 Y34 3.46070 -0.00017 0.00000 -0.02349 -0.02390 3.43681 Z34 -1.07172 0.00024 0.00000 0.04798 0.04111 -1.03061 X35 -1.31213 -0.00002 0.00000 0.00002 0.00090 -1.31124 Y35 -5.36104 -0.00004 0.00000 0.00380 0.00377 -5.35727 Z35 -3.71845 0.00006 0.00000 -0.00520 -0.00208 -3.72052 X36 0.16286 -0.00001 0.00000 -0.02934 -0.03363 0.12923 Y36 6.90385 -0.00005 0.00000 0.00854 0.01137 6.91522 Z36 -0.50988 0.00006 0.00000 -0.01166 -0.01719 -0.52707 X37 3.90708 0.00000 0.00000 -0.00166 -0.00165 3.90543 Y37 -4.85380 0.00000 0.00000 0.02070 0.02353 -4.83027 Z37 -2.06713 -0.00001 0.00000 -0.01203 -0.00707 -2.07420 X38 3.41451 0.00003 0.00000 -0.00607 -0.00898 3.40553 Y38 -2.97829 -0.00002 0.00000 0.02166 0.02844 -2.94985 Z38 3.36930 -0.00004 0.00000 -0.01210 -0.00877 3.36054 X39 -0.54379 0.00002 0.00000 -0.00287 -0.00146 -0.54525 Y39 -4.89101 0.00002 0.00000 0.00538 0.00439 -4.88663 Z39 -5.30794 -0.00006 0.00000 -0.00632 -0.00322 -5.31116 X40 6.23707 0.00307 0.00000 0.05652 0.05581 6.29288 Y40 1.22509 -0.00284 0.00000 -0.04428 -0.04274 1.18235 Z40 -4.79175 -0.00075 0.00000 0.03974 0.04118 -4.75057 X41 7.12000 0.00012 0.00000 0.08794 0.08612 7.20612 Y41 3.58792 0.00000 0.00000 -0.04642 -0.04393 3.54399 Z41 -3.89101 -0.00019 0.00000 0.01630 0.01635 -3.87466 X42 5.46904 -0.00022 0.00000 0.10262 0.10030 5.56933 Y42 4.77353 0.00031 0.00000 -0.02073 -0.01851 4.75502 Z42 -3.57389 -0.00005 0.00000 0.00804 0.00647 -3.56742 X43 8.14433 0.00021 0.00000 0.08884 0.08632 8.23065 Y43 3.39134 -0.00002 0.00000 -0.04440 -0.04025 3.35109 Z43 -2.10959 0.00057 0.00000 0.01917 0.01980 -2.08978 X44 8.34379 0.00005 0.00000 0.09447 0.09297 8.43676 Y44 4.52204 0.00019 0.00000 -0.07186 -0.07004 4.45200 Z44 -5.26466 -0.00021 0.00000 0.00284 0.00273 -5.26193 X45 7.66669 -0.00330 0.00000 0.03160 0.03138 7.69807 Y45 0.14315 0.00244 0.00000 -0.01822 -0.01653 0.12662 Z45 -5.07939 0.00050 0.00000 -0.05799 -0.05515 -5.13454 Item Value Threshold Converged? Maximum Force 0.003300 0.000450 NO RMS Force 0.000518 0.000300 NO Maximum Displacement 0.100296 0.001800 NO RMS Displacement 0.025631 0.001200 NO Predicted change in Energy=-7.650985D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911881 1.378700 0.990787 2 6 0 -2.280825 1.773159 0.482973 3 1 0 -2.208295 2.169566 -0.531099 4 1 0 -2.634335 2.583543 1.125231 5 6 0 -3.333582 0.664164 0.497387 6 1 0 -3.261150 0.096336 1.431417 7 6 0 -2.451607 -1.425350 -0.373297 8 1 0 -2.189605 -1.521220 0.685111 9 6 0 -1.148840 -1.333046 -1.117041 10 1 0 -1.064306 -0.590962 -1.897991 11 6 0 -0.009935 -2.183626 -0.850225 12 6 0 1.395699 -1.699592 -1.072102 13 1 0 1.477145 -1.178142 -2.029474 14 6 0 1.848206 -0.712607 0.004127 15 1 0 2.895394 -0.483999 -0.165370 16 6 0 1.072749 0.592528 -0.028738 17 1 0 1.220961 0.981949 -1.041722 18 6 0 1.439612 1.662718 0.986942 19 1 0 2.300373 2.252855 0.687249 20 1 0 1.639931 1.217822 1.961962 21 6 0 0.155156 2.468611 1.079709 22 1 0 0.066608 3.053637 1.987656 23 8 0 -0.324131 0.366542 0.162172 24 1 0 -0.121255 -2.831896 0.012037 25 1 0 -1.008785 0.965483 2.001921 26 8 0 -3.167817 -0.240907 -0.600640 27 6 0 -3.293975 -2.627387 -0.782309 28 1 0 -2.769928 -3.563741 -0.602002 29 1 0 -4.202663 -2.612038 -0.184415 30 1 0 -3.557094 -2.564737 -1.836756 31 6 0 -4.731976 1.240261 0.375426 32 1 0 -5.469656 0.439331 0.361130 33 1 0 -4.946136 1.897086 1.218076 34 1 0 -4.825557 1.818680 -0.545373 35 8 0 -0.693877 -2.834944 -1.968816 36 17 0 0.068385 3.659377 -0.278914 37 1 0 2.066664 -2.556071 -1.097617 38 35 0 1.802129 -1.560992 1.778319 39 1 0 -0.288533 -2.585893 -2.810543 40 8 0 3.330050 0.625672 -2.513894 41 6 0 3.813316 1.875398 -2.050383 42 1 0 2.947165 2.516247 -1.887797 43 1 0 4.355470 1.773321 -1.105866 44 1 0 4.464540 2.355899 -2.784494 45 1 0 4.073642 0.067005 -2.717083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512442 0.000000 3 H 2.149952 1.091211 0.000000 4 H 2.106317 1.092788 1.759635 0.000000 5 C 2.572672 1.529175 2.142496 2.137089 0.000000 6 H 2.712503 2.161555 3.042738 2.583185 1.095485 7 C 3.477668 3.315542 3.606594 4.283712 2.429410 8 H 3.183638 3.301834 3.886053 4.152176 2.473828 9 C 3.442768 3.672866 3.705949 4.751225 3.371694 10 H 3.499691 3.569030 3.285973 4.656430 3.530267 11 C 4.110109 4.752947 4.887219 5.789283 4.579584 12 C 4.365354 5.291038 5.315246 6.278112 5.515137 13 H 4.622430 5.398602 5.199495 6.403648 5.737788 14 C 3.600714 4.843266 5.004857 5.675795 5.384211 15 H 4.393369 5.684043 5.763923 6.453942 6.368490 16 C 2.365640 3.591962 3.674869 4.363285 4.438208 17 H 2.972797 3.900412 3.664829 4.703626 4.818060 18 C 2.368586 3.756039 3.983537 4.179005 4.901036 19 H 3.342882 4.610772 4.671124 4.965131 5.856743 20 H 2.735107 4.227072 4.682950 4.564501 5.214149 21 C 1.527868 2.602643 2.875766 2.792229 3.970695 22 H 2.180964 3.068246 3.507263 2.873997 4.414949 23 O 1.434056 2.431077 2.698443 3.343594 3.042654 24 H 4.394560 5.108038 5.446591 6.073034 4.772530 25 H 1.096599 2.139539 3.050382 2.455426 2.785516 26 O 3.200783 2.453046 2.595360 3.352723 1.432583 27 C 4.986679 4.689585 4.924689 5.588168 3.531783 28 H 5.515164 5.467988 5.761186 6.386769 4.404718 29 H 5.304369 4.834131 5.192439 5.582910 3.457406 30 H 5.526557 5.082061 5.092899 6.010793 3.990486 31 C 3.871816 2.510714 2.838020 2.601290 1.517323 32 H 4.695976 3.458697 3.798191 3.636006 2.152192 33 H 4.073769 2.767602 3.260312 2.413352 2.154024 34 H 4.227319 2.745037 2.640716 2.859612 2.155515 35 O 5.153791 5.455665 5.422694 6.534409 5.029309 36 Cl 2.788289 3.107584 2.732473 3.230130 4.598622 37 H 5.358692 6.335705 6.397489 7.311366 6.486648 38 Br 4.077725 5.428167 5.944239 6.106219 5.741744 39 H 5.527809 5.815308 5.612106 6.907689 5.547755 40 O 5.553722 6.463734 6.081806 7.256058 7.312543 41 C 5.641180 6.600522 6.217279 7.222063 7.683512 42 H 4.946968 5.788317 5.342246 6.343186 6.969009 43 H 5.683016 6.823842 6.600787 7.381845 7.932350 44 H 6.641805 7.517704 7.045513 8.107515 8.628060 45 H 6.350141 7.316459 6.975818 8.129779 8.096690 6 7 8 9 10 6 H 0.000000 7 C 2.495571 0.000000 8 H 2.078861 1.094560 0.000000 9 C 3.605499 1.502956 2.089582 0.000000 10 H 4.047648 2.223848 2.967169 1.080609 0.000000 11 C 4.579794 2.600809 2.747180 1.446300 2.178552 12 C 5.583834 3.919860 3.996751 2.571198 2.821840 13 H 6.004456 4.270730 4.575121 2.784300 2.611713 14 C 5.366289 4.374796 4.173908 3.259486 3.480743 15 H 6.386669 5.433212 5.258931 4.240564 4.323499 16 C 4.600101 4.075737 3.952273 3.134915 3.075997 17 H 5.195194 4.441805 4.569438 3.313734 2.903394 18 C 4.974763 5.150534 4.837332 4.483462 4.435259 19 H 6.011231 6.102071 5.865454 5.292563 5.108017 20 H 5.055670 5.401895 4.878324 4.874878 5.048152 21 C 4.174031 4.906054 4.644605 4.580252 4.440132 22 H 4.486536 5.654806 5.264640 5.509941 5.446129 23 O 3.210930 2.832624 2.705014 2.281475 2.389340 24 H 4.521959 2.749072 2.539483 2.139463 3.091818 25 H 2.480734 3.665989 3.051559 3.876954 4.199395 26 O 2.061965 1.402693 2.061372 2.352808 2.496080 27 C 3.510031 1.523735 2.143958 2.527641 3.219192 28 H 4.215715 2.174017 2.483008 2.805208 3.664170 29 H 3.291299 2.123700 2.449155 3.439687 4.107356 30 H 4.224907 2.159170 3.052665 2.799060 3.180177 31 C 2.141731 3.586941 3.766341 4.657062 4.687601 32 H 2.478036 3.622849 3.835030 4.898547 5.056900 33 H 2.475357 4.449013 4.423497 5.505087 5.564967 34 H 3.053119 4.023552 4.429137 4.876312 4.667222 35 O 5.171544 2.760843 3.317589 1.785556 2.275453 36 Cl 5.167814 5.675713 5.732927 5.206571 4.687194 37 H 6.466597 4.713592 4.729151 3.440296 3.782225 38 Br 5.338901 4.768870 4.138916 4.140445 4.761582 39 H 5.833097 3.459179 4.119126 2.275457 2.326870 40 O 7.699974 6.497416 6.731224 5.084116 4.601077 41 C 8.083072 7.277143 7.419905 5.982327 5.467847 42 H 7.444214 6.853950 7.021922 5.673480 5.074126 43 H 8.201401 7.556749 7.543183 6.320370 5.965842 44 H 9.086573 8.242864 8.446766 6.920892 6.327561 45 H 8.426748 7.092203 7.302441 5.638670 5.244268 11 12 13 14 15 11 C 0.000000 12 C 1.503106 0.000000 13 H 2.147798 1.093208 0.000000 14 C 2.519226 1.528780 2.118948 0.000000 15 H 3.434923 2.132818 2.442979 1.085170 0.000000 16 C 3.090967 2.539039 2.702175 1.518483 2.121229 17 H 3.401859 2.687400 2.388991 2.087763 2.391803 18 C 4.502303 3.942933 4.143749 2.602892 2.838225 19 H 5.232946 4.419908 4.453092 3.076537 2.927692 20 H 4.711720 4.216218 4.658186 2.757363 2.999654 21 C 5.039366 4.852128 4.971265 3.760777 4.216281 22 H 5.957210 5.807047 6.002908 4.614442 5.015219 23 O 2.761707 2.958067 3.230164 2.430759 3.346049 24 H 1.084501 2.181426 3.075313 2.893133 3.826782 25 H 4.364553 4.725863 5.198761 3.869052 4.694758 26 O 3.716002 4.814117 4.949308 5.074320 6.083673 27 C 3.314582 4.789346 5.139973 5.543184 6.578982 28 H 3.095786 4.587864 5.076061 5.461091 6.463074 29 H 4.266826 5.741273 6.141704 6.344793 7.410218 30 H 3.701462 5.085600 5.225260 6.003040 6.982664 31 C 5.960108 6.948847 7.084166 6.873889 7.838514 32 H 6.177041 7.332275 7.522583 7.416570 8.432307 33 H 6.730242 7.641982 7.827014 7.378838 8.311022 34 H 6.269099 7.166569 7.134953 7.158804 8.065966 35 O 1.463979 2.541544 2.731668 3.854737 4.654269 36 Cl 5.871390 5.577585 5.333916 4.728861 5.017214 37 H 2.124190 1.088302 1.764816 2.158685 2.418545 38 Br 3.252767 2.882584 3.840764 1.967139 2.476503 39 H 2.020466 2.577663 2.389446 3.999652 4.642444 40 O 4.670702 3.350721 2.630906 3.213610 2.633603 41 C 5.703798 4.425207 3.844768 3.844534 3.156360 42 H 5.648876 4.565709 3.978635 3.900331 3.459900 43 H 5.897419 4.563168 4.224800 3.701121 2.848131 44 H 6.661052 5.366291 4.688713 4.902790 4.169779 45 H 5.022560 3.605302 2.960573 3.600742 2.864108 16 17 18 19 20 16 C 0.000000 17 H 1.095331 0.000000 18 C 1.520363 2.150984 0.000000 19 H 2.185495 2.402015 1.085812 0.000000 20 H 2.162308 3.041922 1.090287 1.769851 0.000000 21 C 2.364386 2.801173 1.519176 2.191468 2.132464 22 H 3.336949 3.847279 2.195729 2.705923 2.417897 23 O 1.427862 2.053143 2.339040 3.274432 2.796688 24 H 3.626842 4.178201 4.856778 5.672291 4.827442 25 H 2.931800 3.773036 2.740614 3.786320 2.661009 26 O 4.359367 4.577259 5.231884 6.146431 5.639970 27 C 5.477590 5.786125 6.628883 7.567899 6.830818 28 H 5.689408 6.064969 6.896437 7.823229 6.991717 29 H 6.174419 6.562577 7.175018 8.168015 7.308260 30 H 5.888351 6.003404 7.128233 7.993104 7.466396 31 C 5.854719 6.124744 6.216182 7.111717 6.566491 32 H 6.555801 6.857608 7.044594 7.985523 7.329048 33 H 6.283581 6.631535 6.394226 7.274630 6.662661 34 H 6.046517 6.124285 6.451717 7.244774 6.960625 35 O 4.316529 4.369757 5.789407 6.473477 6.109221 36 Cl 3.236804 3.013126 2.733002 2.809545 3.667762 37 H 3.470453 3.638120 4.747290 5.134797 4.877027 38 Br 2.904324 3.841475 3.339162 3.998014 2.789595 39 H 4.437779 4.258732 5.954668 6.507724 6.400314 40 O 3.357456 2.596629 4.111578 3.735676 4.820833 41 C 3.639164 2.921635 3.860705 3.150571 4.610305 42 H 3.266532 2.459612 3.356389 2.668066 4.267952 43 H 3.651128 3.233501 3.590865 2.769231 4.134526 44 H 4.712528 3.930114 4.884099 4.092339 5.639369 45 H 4.063094 3.432455 4.817075 4.417228 5.398221 21 22 23 24 25 21 C 0.000000 22 H 1.083727 0.000000 23 O 2.343135 3.271934 0.000000 24 H 5.414027 6.211108 3.208380 0.000000 25 H 2.112966 2.348843 2.052354 4.378062 0.000000 26 O 4.605128 5.292901 3.006231 4.046003 3.590281 27 C 6.429059 7.158230 4.321531 3.277036 5.087508 28 H 6.911840 7.651271 4.691802 2.815690 5.513248 29 H 6.811871 7.419194 4.902558 4.092044 5.270633 30 H 6.900808 7.702173 4.800016 3.910805 5.804461 31 C 5.088115 5.377176 4.498662 6.162245 4.072240 32 H 6.022694 6.334856 5.149885 6.279187 4.782092 33 H 5.135072 5.201679 4.982011 6.862745 4.121290 34 H 5.279280 5.645762 4.782484 6.638450 4.667376 35 O 6.175925 7.134941 3.863590 2.061961 5.505375 36 Cl 1.808676 2.346117 3.345353 6.500557 3.690470 37 H 5.800176 6.707306 3.980532 2.468684 5.609533 38 Br 4.408886 4.934639 3.293676 2.904195 3.786068 39 H 6.393663 7.413038 4.189890 2.838215 6.024188 40 O 5.137155 6.067044 4.536686 5.499692 6.271646 41 C 4.850928 5.633101 4.928540 6.472483 6.364099 42 H 4.074761 4.858553 4.418708 6.451914 5.760582 43 H 4.785688 5.440903 5.048328 6.519110 6.251894 44 H 5.789262 6.527026 5.964206 7.467484 7.402723 45 H 5.961365 6.863736 5.265002 5.783501 6.993377 26 27 28 29 30 26 O 0.000000 27 C 2.396707 0.000000 28 H 3.346572 1.088069 0.000000 29 H 2.620384 1.087854 1.769985 0.000000 30 H 2.660771 1.088584 1.772641 1.774607 0.000000 31 C 2.364985 4.285661 5.280476 3.928587 4.555448 32 H 2.585767 3.930114 4.923488 3.348693 4.184856 33 H 3.322824 5.215556 6.153795 4.780369 5.582947 34 H 2.644438 4.708438 5.761880 4.488825 4.742469 35 O 3.836836 2.865552 2.590234 3.942760 2.878969 36 Cl 5.078260 7.147187 7.767486 7.588243 7.369570 37 H 5.745151 5.370378 4.965245 6.335735 5.672129 38 Br 5.665901 5.802093 5.529976 6.404260 6.541982 39 H 4.321216 3.626036 3.462826 4.713560 3.410601 40 O 6.828893 7.580138 7.643053 8.523557 7.620366 41 C 7.437521 8.508623 8.661475 9.374158 8.607170 42 H 6.830203 8.162775 8.444209 8.962190 8.253749 43 H 7.804628 8.830908 8.916805 9.660336 9.053265 44 H 8.352574 9.435913 9.599112 10.322850 9.458196 45 H 7.550687 8.079906 8.030588 9.060293 8.119678 31 32 33 34 35 31 C 0.000000 32 H 1.088974 0.000000 33 H 1.089653 1.770164 0.000000 34 H 1.091419 1.771782 1.769305 0.000000 35 O 6.197500 6.241601 7.115482 6.383822 0.000000 36 Cl 5.415141 6.438032 5.521963 5.235441 6.753741 37 H 7.924866 8.239933 8.623944 8.182061 2.908151 38 Br 7.246354 7.673889 7.603371 7.794097 4.679104 39 H 6.673382 6.786422 7.617095 6.716833 0.966869 40 O 8.586161 9.259337 9.167298 8.474212 5.335257 41 C 8.905614 9.698002 9.349401 8.769173 6.519874 42 H 8.106758 8.956234 8.504940 7.918580 6.472943 43 H 9.222801 10.023209 9.588321 9.198232 6.890333 44 H 9.788036 10.595114 10.236792 9.571216 7.363386 45 H 9.406330 10.034369 10.009549 9.326330 5.631203 36 37 38 39 40 36 Cl 0.000000 37 H 6.579908 0.000000 38 Br 5.872847 3.054696 0.000000 39 H 6.748328 2.912381 5.145770 0.000000 40 O 4.983669 3.704791 5.053626 4.847298 0.000000 41 C 4.510564 4.857620 5.523822 6.107874 1.417816 42 H 3.490361 5.208461 5.601374 6.111712 2.028021 43 H 4.756065 4.897176 5.094676 6.593590 2.085935 44 H 5.225243 5.720386 6.576453 6.856653 2.086618 45 H 5.906936 3.678472 5.293277 5.106386 0.952011 41 42 43 44 45 41 C 0.000000 42 H 1.089650 0.000000 43 H 1.093829 1.773888 0.000000 44 H 1.092654 1.769804 1.780192 0.000000 45 H 1.944877 2.820541 2.363675 2.323012 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 0.851057 1.416481 -0.951963 2 6 0 2.184622 1.864942 -0.397013 3 1 0 2.064704 2.235880 0.622185 4 1 0 2.516422 2.704680 -1.012590 5 6 0 3.289682 0.807973 -0.402900 6 1 0 3.270900 0.257239 -1.349699 7 6 0 2.485605 -1.339193 0.400328 8 1 0 2.258243 -1.425019 -0.666913 9 6 0 1.159609 -1.324895 1.107723 10 1 0 1.017537 -0.604389 1.900441 11 6 0 0.071005 -2.222987 0.791249 12 6 0 -1.362014 -1.811350 0.981877 13 1 0 -1.495285 -1.314765 1.946629 14 6 0 -1.831363 -0.824506 -0.087244 15 1 0 -2.892697 -0.649743 0.056356 16 6 0 -1.121042 0.515140 -0.006098 17 1 0 -1.316157 0.875514 1.009683 18 6 0 -1.510592 1.587879 -1.010580 19 1 0 -2.406885 2.129814 -0.724307 20 1 0 -1.661849 1.154677 -1.999611 21 6 0 -0.264449 2.455898 -1.050139 22 1 0 -0.178887 3.063574 -1.943378 23 8 0 0.289911 0.360127 -0.160922 24 1 0 0.237565 -2.846808 -0.080098 25 1 0 0.996041 1.029856 -1.967853 26 8 0 3.137158 -0.127018 0.671726 27 6 0 3.373252 -2.508076 0.809671 28 1 0 2.900270 -3.464330 0.595758 29 1 0 4.296507 -2.436750 0.238759 30 1 0 3.603444 -2.455287 1.872329 31 6 0 4.654673 1.447398 -0.229116 32 1 0 5.429472 0.682440 -0.209332 33 1 0 4.860359 2.131383 -1.052039 34 1 0 4.694429 2.009997 0.705281 35 8 0 0.754038 -2.864480 1.916055 36 17 0 -0.273301 3.620416 0.333743 37 1 0 -1.991299 -2.699203 0.970987 38 35 0 -1.694776 -1.631975 -1.875812 39 1 0 0.313759 -2.652921 2.750461 40 8 0 -3.445937 0.387964 2.412827 41 6 0 -3.975819 1.622751 1.960359 42 1 0 -3.137409 2.307479 1.835644 43 1 0 -4.485783 1.514953 0.998705 44 1 0 -4.669760 2.055995 2.684679 45 1 0 -4.167083 -0.209710 2.583296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2544257 0.2078478 0.1591068 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 2487.5774303714 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 = 2487.5331166410 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= 1.09D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.73D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003621 0.002179 0.000425 Ang= -0.49 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 8.55D-15 for 2899. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1447 888. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 2895. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1447 888. Error on total polarization charges = 0.01633 SCF Done: E(RwB97XD) = -3883.72094952 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 -0.000139384 -0.000092911 0.000016351 2 6 0.000057192 0.000209440 -0.000086775 3 1 -0.000004417 -0.000241762 0.000525889 4 1 0.000250560 -0.000351182 -0.000314977 5 6 -0.000113073 -0.000015211 0.000034228 6 1 -0.000000835 0.000197865 -0.000293328 7 6 -0.000078010 0.000013120 0.000048155 8 1 -0.000031588 0.000011637 -0.000098648 9 6 -0.000017756 0.000039843 0.000022280 10 1 -0.000006384 -0.000034888 0.000011764 11 6 -0.000014509 0.000004903 0.000000003 12 6 0.000007819 -0.000005500 0.000012930 13 1 -0.000020788 0.000025737 -0.000040233 14 6 -0.000001207 -0.000017558 0.000016397 15 1 0.000015315 -0.000033430 -0.000011527 16 6 -0.000019583 -0.000002571 0.000025403 17 1 -0.000008942 -0.000022310 -0.000011335 18 6 0.000018865 0.000000278 -0.000010183 19 1 0.000014635 -0.000032127 0.000009462 20 1 -0.000002743 0.000014077 -0.000001729 21 6 0.000014043 -0.000048211 0.000004024 22 1 0.000004883 -0.000006266 0.000009380 23 8 -0.000170574 0.000266326 0.000252153 24 1 -0.000002729 0.000005030 -0.000020374 25 1 0.000016052 0.000105487 -0.000344666 26 8 -0.000011267 0.000007927 0.000194114 27 6 0.000042685 0.000009643 -0.000002857 28 1 -0.000024625 0.000089361 0.000009561 29 1 0.000016033 -0.000005083 0.000009337 30 1 0.000024750 -0.000018765 0.000102978 31 6 0.000144476 -0.000016133 -0.000159260 32 1 0.000082768 0.000093841 -0.000055307 33 1 0.000099929 -0.000080330 -0.000138396 34 1 0.000027045 -0.000169608 0.000244132 35 8 0.000026087 0.000005390 0.000002575 36 17 -0.000025747 -0.000038844 0.000073294 37 1 0.000020201 -0.000023626 -0.000004478 38 35 0.000022923 -0.000034243 0.000042488 39 1 -0.000010362 0.000014956 0.000029672 40 8 -0.003960123 0.003229890 0.000735269 41 6 -0.000124379 0.000327182 0.000121416 42 1 0.000243751 -0.000212681 -0.000001905 43 1 -0.000064389 0.000091934 -0.000311146 44 1 -0.000189741 -0.000173488 0.000305197 45 1 0.003893141 -0.003087141 -0.000951329 ------------------------------------------------------------------- Cartesian Forces: Max 0.003960123 RMS 0.000633591 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 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02927 0.00006 0.00030 0.00042 0.00075 Eigenvalues --- 0.00082 0.00111 0.00122 0.00156 0.00194 Eigenvalues --- 0.00229 0.00275 0.00288 0.00318 0.00459 Eigenvalues --- 0.00522 0.00710 0.00774 0.00959 0.01015 Eigenvalues --- 0.01069 0.01193 0.01515 0.01613 0.01891 Eigenvalues --- 0.02005 0.02048 0.02276 0.02542 0.02626 Eigenvalues --- 0.02819 0.03296 0.03493 0.03629 0.03941 Eigenvalues --- 0.04227 0.04629 0.04942 0.04979 0.05021 Eigenvalues --- 0.05232 0.05294 0.05515 0.05744 0.05920 Eigenvalues --- 0.06052 0.06226 0.06296 0.06458 0.06792 Eigenvalues --- 0.07076 0.07278 0.07667 0.08287 0.08797 Eigenvalues --- 0.09354 0.09435 0.09531 0.09668 0.09784 Eigenvalues --- 0.09999 0.10718 0.11250 0.11421 0.11626 Eigenvalues --- 0.12650 0.13119 0.13170 0.13374 0.13661 Eigenvalues --- 0.13947 0.14832 0.15501 0.16158 0.16824 Eigenvalues --- 0.17693 0.18395 0.18793 0.19061 0.19309 Eigenvalues --- 0.20866 0.21983 0.24346 0.25145 0.25781 Eigenvalues --- 0.28011 0.31272 0.32781 0.34841 0.36139 Eigenvalues --- 0.37260 0.40156 0.43374 0.45853 0.48294 Eigenvalues --- 0.51203 0.52387 0.56117 0.59089 0.60534 Eigenvalues --- 0.63163 0.65622 0.67499 0.69656 0.72571 Eigenvalues --- 0.73163 0.74182 0.74899 0.76780 0.77561 Eigenvalues --- 0.80375 0.81791 0.82467 0.83438 0.84728 Eigenvalues --- 0.85079 0.86446 0.86806 0.87162 0.87789 Eigenvalues --- 0.88732 0.89182 0.89865 0.92572 0.93310 Eigenvalues --- 0.94313 1.07380 1.11115 1.15296 Eigenvectors required to have negative eigenvalues: Y9 Z9 Y35 X35 X39 1 0.43568 0.41533 -0.38413 0.37782 0.18696 Z11 Y7 Z8 X27 Z7 1 -0.17825 0.13690 0.13544 0.11185 0.11143 RFO step: Lambda0=7.709354724D-09 Lambda=-1.67423910D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.733 TrRot= -0.000105 0.002036 -0.003660 -0.610235 0.001204 0.610899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.72321 -0.00014 0.00000 -0.01165 -0.01163 -1.73484 Y1 2.60536 -0.00009 0.00000 -0.00165 -0.00206 2.60330 Z1 1.87232 0.00002 0.00000 -0.00189 -0.00204 1.87027 X2 -4.31013 0.00006 0.00000 -0.00689 -0.00832 -4.31846 Y2 3.35078 0.00021 0.00000 -0.00635 -0.00780 3.34298 Z2 0.91269 -0.00009 0.00000 -0.01446 -0.01156 0.90113 X3 -4.17307 0.00000 0.00000 0.00093 -0.00288 -4.17595 Y3 4.09989 -0.00024 0.00000 -0.02427 -0.02430 4.07559 Z3 -1.00363 0.00053 0.00000 -0.01828 -0.01501 -1.01864 X4 -4.97817 0.00025 0.00000 -0.00614 -0.00741 -4.98558 Y4 4.88219 -0.00035 0.00000 0.00435 0.00163 4.88382 Z4 2.12638 -0.00031 0.00000 -0.03144 -0.02681 2.09956 X5 -6.29956 -0.00011 0.00000 -0.01194 -0.01195 -6.31150 Y5 1.25509 -0.00002 0.00000 -0.00127 -0.00407 1.25102 Z5 0.93992 0.00003 0.00000 -0.00369 -0.00026 0.93966 X6 -6.16268 0.00000 0.00000 -0.01612 -0.01368 -6.17636 Y6 0.18205 0.00020 0.00000 0.01110 0.00717 0.18922 Z6 2.70499 -0.00029 0.00000 0.00264 0.00521 2.71019 X7 -4.63287 -0.00008 0.00000 -0.00222 -0.00121 -4.63408 Y7 -2.69352 0.00001 0.00000 -0.00425 -0.00481 -2.69833 Z7 -0.70543 0.00005 0.00000 0.01625 0.01530 -0.69013 X8 -4.13775 -0.00003 0.00000 0.00989 0.01298 -4.12478 Y8 -2.87469 0.00001 0.00000 0.01202 0.01041 -2.86427 Z8 1.29467 -0.00010 0.00000 0.01419 0.01262 1.30729 X9 -2.17099 -0.00002 0.00000 -0.01031 -0.01083 -2.18182 Y9 -2.51909 0.00004 0.00000 0.00174 0.00378 -2.51531 Z9 -2.11090 0.00002 0.00000 0.00258 -0.00067 -2.11157 X10 -2.01125 -0.00001 0.00000 -0.02200 -0.02491 -2.03615 Y10 -1.11676 -0.00003 0.00000 0.00439 0.00755 -1.10921 Z10 -3.58668 0.00001 0.00000 0.00371 0.00129 -3.58540 X11 -0.01878 -0.00001 0.00000 -0.00202 -0.00099 -0.01977 Y11 -4.12646 0.00000 0.00000 0.00970 0.01284 -4.11362 Z11 -1.60669 0.00000 0.00000 -0.00844 -0.01492 -1.62161 X12 2.63749 0.00001 0.00000 -0.00727 -0.00728 2.63021 Y12 -3.21176 -0.00001 0.00000 0.01963 0.02482 -3.18694 Z12 -2.02598 0.00001 0.00000 -0.02128 -0.02973 -2.05571 X13 2.79140 -0.00002 0.00000 -0.02139 -0.02384 2.76756 Y13 -2.22637 0.00003 0.00000 0.02664 0.03317 -2.19320 Z13 -3.83515 -0.00004 0.00000 -0.01892 -0.02682 -3.86197 X14 3.49260 0.00000 0.00000 -0.00064 0.00013 3.49273 Y14 -1.34663 -0.00002 0.00000 0.01463 0.01900 -1.32764 Z14 0.00780 0.00002 0.00000 -0.01896 -0.02698 -0.01918 X15 5.47150 0.00002 0.00000 -0.00322 -0.00307 5.46843 Y15 -0.91463 -0.00003 0.00000 0.01965 0.02555 -0.88907 Z15 -0.31250 -0.00001 0.00000 -0.02862 -0.03829 -0.35080 X16 2.02720 -0.00002 0.00000 -0.00731 -0.00822 2.01898 Y16 1.11971 0.00000 0.00000 0.01110 0.01452 1.13423 Z16 -0.05431 0.00003 0.00000 -0.00313 -0.00800 -0.06231 X17 2.30728 -0.00001 0.00000 -0.01450 -0.01780 2.28948 Y17 1.85561 -0.00002 0.00000 0.02066 0.02557 1.88119 Z17 -1.96857 -0.00001 0.00000 -0.00109 -0.00572 -1.97429 X18 2.72047 0.00002 0.00000 -0.01133 -0.01168 2.70879 Y18 3.14208 0.00000 0.00000 0.00573 0.00828 3.15036 Z18 1.86505 -0.00001 0.00000 0.00366 -0.00050 1.86455 X19 4.34708 0.00001 0.00000 -0.01301 -0.01466 4.33241 Y19 4.25728 -0.00003 0.00000 0.01095 0.01496 4.27224 Z19 1.29871 0.00001 0.00000 0.00908 0.00409 1.30280 X20 3.09902 0.00000 0.00000 -0.01159 -0.00956 3.08946 Y20 2.30135 0.00001 0.00000 0.00009 0.00162 2.30297 Z20 3.70757 0.00000 0.00000 0.00104 -0.00408 3.70349 X21 0.29320 0.00001 0.00000 -0.01463 -0.01581 0.27739 Y21 4.66500 -0.00005 0.00000 0.00085 0.00165 4.66665 Z21 2.04035 0.00000 0.00000 0.00681 0.00610 2.04645 X22 0.12587 0.00000 0.00000 -0.01802 -0.01823 0.10764 Y22 5.77054 -0.00001 0.00000 -0.00589 -0.00638 5.76416 Z22 3.75613 0.00001 0.00000 0.01073 0.01095 3.76707 X23 -0.61252 -0.00017 0.00000 -0.00409 -0.00435 -0.61687 Y23 0.69266 0.00027 0.00000 -0.00083 0.00059 0.69325 Z23 0.30646 0.00025 0.00000 0.00407 0.00150 0.30796 X24 -0.22914 0.00000 0.00000 0.01073 0.01418 -0.21496 Y24 -5.35151 0.00001 0.00000 0.00654 0.00842 -5.34309 Z24 0.02275 -0.00002 0.00000 -0.00915 -0.01629 0.00646 X25 -1.90633 0.00002 0.00000 -0.01947 -0.01705 -1.92338 Y25 1.82450 0.00011 0.00000 -0.00137 -0.00322 1.82127 Z25 3.78308 -0.00034 0.00000 -0.00386 -0.00436 3.77872 X26 -5.98631 -0.00001 0.00000 -0.01836 -0.01926 -6.00557 Y26 -0.45525 0.00001 0.00000 -0.01598 -0.01716 -0.47240 Z26 -1.13505 0.00019 0.00000 0.00908 0.01102 -1.12402 X27 -6.22471 0.00004 0.00000 0.00771 0.00950 -6.21522 Y27 -4.96504 0.00001 0.00000 -0.01880 -0.01990 -4.98494 Z27 -1.47835 0.00000 0.00000 0.04194 0.04097 -1.43738 X28 -5.23441 -0.00002 0.00000 0.02217 0.02546 -5.20895 Y28 -6.73449 0.00009 0.00000 -0.00953 -0.01019 -6.74469 Z28 -1.13762 0.00001 0.00000 0.04641 0.04324 -1.09438 X29 -7.94188 0.00002 0.00000 0.01538 0.01828 -7.92360 Y29 -4.93604 -0.00001 0.00000 -0.02335 -0.02636 -4.96240 Z29 -0.34849 0.00001 0.00000 0.05375 0.05448 -0.29402 X30 -6.72193 0.00002 0.00000 -0.00676 -0.00700 -6.72894 Y30 -4.84665 -0.00002 0.00000 -0.03519 -0.03525 -4.88190 Z30 -3.47097 0.00010 0.00000 0.04521 0.04482 -3.42614 X31 -8.94214 0.00014 0.00000 -0.00764 -0.00860 -8.95074 Y31 2.34375 -0.00002 0.00000 0.00257 -0.00181 2.34194 Z31 0.70945 -0.00016 0.00000 -0.01385 -0.00707 0.70238 X32 -10.33615 0.00008 0.00000 -0.01111 -0.01109 -10.34724 Y32 0.83022 0.00009 0.00000 0.00621 0.00091 0.83113 Z32 0.68244 -0.00006 0.00000 -0.00632 0.00081 0.68324 X33 -9.34684 0.00010 0.00000 -0.00541 -0.00564 -9.35248 Y33 3.58497 -0.00008 0.00000 0.01341 0.00766 3.59264 Z33 2.30183 -0.00014 0.00000 -0.02278 -0.01473 2.28710 X34 -9.11898 0.00003 0.00000 -0.00313 -0.00654 -9.12552 Y34 3.43681 -0.00017 0.00000 -0.00906 -0.01235 3.42445 Z34 -1.03061 0.00024 0.00000 -0.02006 -0.01236 -1.04296 X35 -1.31124 0.00003 0.00000 -0.01055 -0.01078 -1.32202 Y35 -5.35727 0.00001 0.00000 0.00843 0.01216 -5.34511 Z35 -3.72052 0.00000 0.00000 -0.00319 -0.00924 -3.72976 X36 0.12923 -0.00003 0.00000 -0.01651 -0.02171 0.10752 Y36 6.91522 -0.00004 0.00000 0.01040 0.01286 6.92808 Z36 -0.52707 0.00007 0.00000 0.01594 0.01695 -0.51012 X37 3.90543 0.00002 0.00000 -0.00245 -0.00145 3.90397 Y37 -4.83027 -0.00002 0.00000 0.02383 0.02991 -4.80036 Z37 -2.07420 0.00000 0.00000 -0.03455 -0.04537 -2.11957 X38 3.40553 0.00002 0.00000 0.02239 0.02753 3.43306 Y38 -2.94985 -0.00003 0.00000 0.00263 0.00464 -2.94521 Z38 3.36054 0.00004 0.00000 -0.02452 -0.03360 3.32694 X39 -0.54525 -0.00001 0.00000 -0.02064 -0.02276 -0.56801 Y39 -4.88663 0.00001 0.00000 0.01244 0.01777 -4.86885 Z39 -5.31116 0.00003 0.00000 -0.00707 -0.01353 -5.32469 X40 6.29288 -0.00396 0.00000 -0.00220 -0.00785 6.28503 Y40 1.18235 0.00323 0.00000 0.03002 0.03954 1.22189 Z40 -4.75057 0.00074 0.00000 -0.05097 -0.05999 -4.81056 X41 7.20612 -0.00012 0.00000 0.06303 0.05680 7.26292 Y41 3.54399 0.00033 0.00000 -0.03155 -0.02204 3.52195 Z41 -3.87466 0.00012 0.00000 0.02990 0.02150 -3.85316 X42 5.56933 0.00024 0.00000 0.09812 0.09138 5.66072 Y42 4.75502 -0.00021 0.00000 0.00851 0.01673 4.77175 Z42 -3.56742 0.00000 0.00000 0.04793 0.04197 -3.52545 X43 8.23065 -0.00006 0.00000 0.03511 0.03083 8.26148 Y43 3.35109 0.00009 0.00000 -0.11854 -0.10960 3.24149 Z43 -2.08978 -0.00031 0.00000 0.03233 0.02275 -2.06704 X44 8.43676 -0.00019 0.00000 0.11350 0.10534 8.54210 Y44 4.45200 -0.00017 0.00000 -0.03215 -0.02087 4.43114 Z44 -5.26193 0.00031 0.00000 0.07273 0.06369 -5.19824 X45 7.69807 0.00389 0.00000 -0.01914 -0.02435 7.67371 Y45 0.12662 -0.00309 0.00000 -0.04619 -0.03553 0.09109 Z45 -5.13454 -0.00095 0.00000 0.01988 0.00870 -5.12584 Item Value Threshold Converged? Maximum Force 0.003960 0.000450 NO RMS Force 0.000634 0.000300 NO Maximum Displacement 0.109605 0.001800 NO RMS Displacement 0.025384 0.001200 NO Predicted change in Energy=-8.625009D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918036 1.377609 0.989707 2 6 0 -2.285228 1.769030 0.476858 3 1 0 -2.209820 2.156709 -0.539043 4 1 0 -2.638258 2.584407 1.111041 5 6 0 -3.339903 0.662010 0.497249 6 1 0 -3.268389 0.100130 1.434173 7 6 0 -2.452247 -1.427895 -0.365199 8 1 0 -2.182738 -1.515709 0.691791 9 6 0 -1.154571 -1.331045 -1.117394 10 1 0 -1.077486 -0.586970 -1.897310 11 6 0 -0.010459 -2.176832 -0.858120 12 6 0 1.391845 -1.686457 -1.087836 13 1 0 1.464530 -1.160590 -2.043668 14 6 0 1.848274 -0.702555 -0.010151 15 1 0 2.893770 -0.470478 -0.185634 16 6 0 1.068398 0.600209 -0.032971 17 1 0 1.211543 0.995481 -1.044747 18 6 0 1.433432 1.667098 0.986679 19 1 0 2.292615 2.260771 0.689413 20 1 0 1.634871 1.218678 1.959805 21 6 0 0.146788 2.469486 1.082935 22 1 0 0.056963 3.050260 1.993449 23 8 0 -0.326431 0.366852 0.162965 24 1 0 -0.113752 -2.827440 0.003417 25 1 0 -1.017807 0.963777 1.999613 26 8 0 -3.178010 -0.249985 -0.594808 27 6 0 -3.288950 -2.637915 -0.760628 28 1 0 -2.756455 -3.569136 -0.579123 29 1 0 -4.192989 -2.625990 -0.155586 30 1 0 -3.560800 -2.583392 -1.813038 31 6 0 -4.736529 1.239302 0.371686 32 1 0 -5.475526 0.439814 0.361556 33 1 0 -4.949121 1.901141 1.210280 34 1 0 -4.829018 1.812142 -0.551913 35 8 0 -0.699580 -2.828509 -1.973704 36 17 0 0.056896 3.666184 -0.269946 37 1 0 2.065895 -2.540242 -1.121629 38 35 0 1.816698 -1.558537 1.760538 39 1 0 -0.300577 -2.576487 -2.817705 40 8 0 3.325896 0.646596 -2.545640 41 6 0 3.843374 1.863737 -2.039006 42 1 0 2.995521 2.525099 -1.865588 43 1 0 4.371785 1.715320 -1.093828 44 1 0 4.520284 2.344857 -2.750790 45 1 0 4.060755 0.048203 -2.712478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511767 0.000000 3 H 2.147738 1.089971 0.000000 4 H 2.104815 1.091631 1.757630 0.000000 5 C 2.572944 1.529133 2.141288 2.136506 0.000000 6 H 2.711764 2.160620 3.040340 2.583237 1.094829 7 C 3.472813 3.310179 3.596996 4.279306 2.428879 8 H 3.171674 3.293358 3.873285 4.146592 2.473730 9 C 3.439859 3.664763 3.689508 4.743207 3.369721 10 H 3.495692 3.556129 3.264176 4.641532 3.523123 11 C 4.107580 4.746216 4.870172 5.783798 4.580529 12 C 4.363511 5.282946 5.295572 6.270333 5.515182 13 H 4.617406 5.384832 5.173898 6.388276 5.732426 14 C 3.602675 4.840635 4.992319 5.673637 5.388569 15 H 4.396216 5.681225 5.750969 6.451126 6.372405 16 C 2.365616 3.587880 3.664085 4.357190 4.440504 17 H 2.969871 3.891153 3.648275 4.689678 4.817117 18 C 2.369222 3.754829 3.980054 4.175594 4.902497 19 H 3.343416 4.609082 4.668175 4.959437 5.858176 20 H 2.735632 4.227197 4.680362 4.565659 5.215106 21 C 1.527985 2.602436 2.877889 2.787558 3.970770 22 H 2.180798 3.070416 3.514293 2.874000 4.413734 23 O 1.433572 2.429304 2.691386 3.340800 3.046289 24 H 4.393413 5.105584 5.434106 6.073554 4.777885 25 H 1.095957 2.138591 3.047746 2.458020 2.782138 26 O 3.204252 2.453966 2.594740 3.351870 1.431968 27 C 4.980898 4.686149 4.919557 5.585625 3.531906 28 H 5.505570 5.461974 5.752018 6.382532 4.404723 29 H 5.297718 4.832777 5.191744 5.582989 3.459030 30 H 5.525315 5.080776 5.090851 6.008950 3.989844 31 C 3.870655 2.510089 2.838190 2.599750 1.516442 32 H 4.695184 3.458050 3.797847 3.634708 2.151434 33 H 4.070920 2.766168 3.260248 2.411802 2.152543 34 H 4.226250 2.744284 2.641797 2.856788 2.154300 35 O 5.149850 5.445815 5.402914 6.524859 5.025996 36 Cl 2.788331 3.105231 2.736591 3.215777 4.599119 37 H 5.358277 6.329080 6.378282 7.305881 6.488284 38 Br 4.085817 5.435654 5.941715 6.118207 5.754760 39 H 5.523813 5.803146 5.589333 6.894536 5.542047 40 O 5.571715 6.471481 6.078735 7.259308 7.327502 41 C 5.663960 6.625580 6.243146 7.242493 7.712082 42 H 4.978491 5.826235 5.384330 6.372072 7.013680 43 H 5.695381 6.840012 6.619678 7.399829 7.944251 44 H 6.670997 7.554091 7.086715 8.137312 8.669733 45 H 6.345222 7.307846 6.963456 8.119631 8.090046 6 7 8 9 10 6 H 0.000000 7 C 2.497737 0.000000 8 H 2.083436 1.094337 0.000000 9 C 3.609291 1.503044 2.089110 0.000000 10 H 4.046102 2.223621 2.964386 1.080675 0.000000 11 C 4.588384 2.601193 2.749200 1.446226 2.178560 12 C 5.591977 3.919962 3.996733 2.571269 2.821651 13 H 6.007105 4.269643 4.572900 2.783294 2.610039 14 C 5.376859 4.375690 4.171690 3.261604 3.483504 15 H 6.396997 5.434041 5.256741 4.242383 4.326000 16 C 4.605466 4.076583 3.946173 3.138042 3.080580 17 H 5.197739 4.444986 4.565390 3.319110 2.910441 18 C 4.976219 5.148307 4.826376 4.484834 4.438797 19 H 6.012304 6.101818 5.855817 5.296110 5.114523 20 H 5.056619 5.395788 4.864039 4.873522 5.049216 21 C 4.171409 4.903230 4.632652 4.580286 4.441017 22 H 4.480404 5.649180 5.249633 5.508266 5.445587 23 O 3.215933 2.831814 2.696214 2.282102 2.391358 24 H 4.535357 2.750121 2.544642 2.139795 3.092128 25 H 2.476030 3.656508 3.035673 3.873066 4.194566 26 O 2.060950 1.402471 2.061058 2.352890 2.494448 27 C 3.509198 1.523346 2.143029 2.527997 3.223197 28 H 4.216509 2.173296 2.482123 2.804429 3.667407 29 H 3.288457 2.123570 2.447831 3.440050 4.110665 30 H 4.222698 2.158772 3.051748 2.800399 3.187421 31 C 2.140567 3.588159 3.770199 4.653436 4.676774 32 H 2.477367 3.627220 3.843901 4.898356 5.049705 33 H 2.473586 4.449606 4.426801 5.501246 5.553141 34 H 3.051407 4.022654 4.429920 4.868363 4.651863 35 O 5.175841 2.760588 3.320853 1.784008 2.274456 36 Cl 5.165102 5.679306 5.726510 5.211345 4.693022 37 H 6.477520 4.714139 4.731706 3.439996 3.781242 38 Br 5.358712 4.770715 4.139993 4.142787 4.764462 39 H 5.835294 3.458863 4.121206 2.274091 2.325702 40 O 7.721536 6.514965 6.745485 5.101522 4.618634 41 C 8.108665 7.298720 7.429127 6.002953 5.499173 42 H 7.483680 6.896051 7.048595 5.714272 5.125950 43 H 8.208038 7.548386 7.522617 6.310428 5.969981 44 H 9.122288 8.278943 8.466749 6.955876 6.376446 45 H 8.421031 7.078685 7.281214 5.625499 5.241131 11 12 13 14 15 11 C 0.000000 12 C 1.503228 0.000000 13 H 2.147992 1.093359 0.000000 14 C 2.519411 1.528985 2.119492 0.000000 15 H 3.434885 2.132687 2.443619 1.085227 0.000000 16 C 3.091401 2.538936 2.701895 1.518526 2.121711 17 H 3.404657 2.688337 2.389662 2.087856 2.391025 18 C 4.501544 3.943560 4.144851 2.604039 2.841854 19 H 5.233672 4.421607 4.456587 3.077033 2.930327 20 H 4.709278 4.217461 4.660228 2.759964 3.006823 21 C 5.037925 4.851213 4.968857 3.761879 4.218834 22 H 5.954703 5.806265 6.000901 4.615932 5.019111 23 O 2.759127 2.955174 3.226430 2.429597 3.345495 24 H 1.084530 2.181628 3.075699 2.892208 3.825729 25 H 4.364035 4.728900 5.198370 3.876884 4.704554 26 O 3.716914 4.815610 4.947885 5.080371 6.089544 27 C 3.312190 4.787712 5.140453 5.540750 6.576811 28 H 3.091414 4.583848 5.075697 5.453856 6.456126 29 H 4.264839 5.739528 6.141643 6.341735 7.407381 30 H 3.698929 5.085184 5.227953 6.003834 6.983862 31 C 5.959709 6.946023 7.074359 6.875772 7.839351 32 H 6.180728 7.333658 7.517365 7.421672 8.436419 33 H 6.730417 7.639375 7.816476 7.380600 8.311684 34 H 6.262921 7.157272 7.118372 7.155657 8.061388 35 O 1.464274 2.542264 2.733171 3.855747 4.655070 36 Cl 5.872931 5.576898 5.331535 4.728891 5.016666 37 H 2.124323 1.088317 1.765003 2.158665 2.417724 38 Br 3.252409 2.882724 3.841142 1.966988 2.476196 39 H 2.020858 2.578545 2.391548 4.001442 4.644020 40 O 4.685161 3.362867 2.642457 3.229904 2.646547 41 C 5.707252 4.417985 3.847788 3.831780 3.128145 42 H 5.670896 4.573169 3.994990 3.895712 3.435997 43 H 5.865874 4.522407 4.198236 3.659042 2.790530 44 H 6.674991 5.366939 4.703808 4.892593 4.141458 45 H 4.996420 3.573736 2.940896 3.572294 2.831223 16 17 18 19 20 16 C 0.000000 17 H 1.095638 0.000000 18 C 1.520259 2.151045 0.000000 19 H 2.185866 2.403537 1.085822 0.000000 20 H 2.162071 3.042426 1.090244 1.769881 0.000000 21 C 2.364066 2.798826 1.519389 2.191573 2.132560 22 H 3.336485 3.845232 2.195767 2.705909 2.417772 23 O 1.427724 2.054047 2.338004 3.274672 2.793017 24 H 3.625960 4.179687 4.854015 5.670193 4.822469 25 H 2.935273 3.773478 2.743951 3.789157 2.665194 26 O 4.366975 4.584954 5.238483 6.154742 5.643300 27 C 5.477356 5.791091 6.624735 7.566612 6.820416 28 H 5.684296 6.066098 6.886583 7.816016 6.975174 29 H 6.172973 6.566173 7.168820 8.164405 7.295224 30 H 5.893507 6.014471 7.130738 7.999415 7.462243 31 C 5.854005 6.119256 6.215276 7.110079 6.566375 32 H 6.557768 6.855899 7.044907 7.985448 7.329309 33 H 6.280815 6.622624 6.390756 7.269345 6.661568 34 H 6.042980 6.115406 6.450316 7.242914 6.960085 35 O 4.318368 4.374729 5.789999 6.476588 6.107526 36 Cl 3.237205 3.011010 2.733185 2.809626 3.667708 37 H 3.470246 3.638291 4.748334 5.136243 4.879599 38 Br 2.904619 3.841725 3.339232 3.995112 2.790285 39 H 4.440747 4.264837 5.957192 6.513339 6.401080 40 O 3.378158 2.616273 4.135229 3.760159 4.846223 41 C 3.649817 2.944308 3.873145 3.163346 4.613466 42 H 3.282908 2.489194 3.363289 2.663077 4.265177 43 H 3.644346 3.241559 3.600660 2.792922 4.130621 44 H 4.727140 3.959692 4.894557 4.099339 5.637694 45 H 4.054462 3.434628 4.817407 4.426583 5.393065 21 22 23 24 25 21 C 0.000000 22 H 1.083699 0.000000 23 O 2.343363 3.270832 0.000000 24 H 5.412085 6.207796 3.205338 0.000000 25 H 2.112757 2.347037 2.051242 4.378977 0.000000 26 O 4.611358 5.296767 3.014334 4.048558 3.587577 27 C 6.425619 7.150903 4.319510 3.271325 5.074368 28 H 6.903348 7.638707 4.684838 2.805948 5.497278 29 H 6.806723 7.409470 4.899882 4.087302 5.254815 30 H 6.903944 7.701661 4.803089 3.903998 5.795302 31 C 5.085865 5.374686 4.500411 6.167989 4.068778 32 H 6.020829 6.331346 5.153440 6.289025 4.777973 33 H 5.129086 5.195643 4.981985 6.869992 4.117879 34 H 5.278587 5.646646 4.782594 6.638362 4.664261 35 O 6.174798 7.132362 3.861985 2.062088 5.501813 36 Cl 1.808439 2.345702 3.349619 6.501616 3.689022 37 H 5.800038 6.707699 3.978014 2.469630 5.615114 38 Br 4.412789 4.938818 3.294292 2.902452 3.801794 39 H 6.393510 7.411836 4.189070 2.838417 6.021165 40 O 5.157151 6.088255 4.555688 5.513420 6.295052 41 C 4.876288 5.657335 4.947385 6.468190 6.383686 42 H 4.100263 4.878841 4.450666 6.466099 5.786562 43 H 4.812241 5.470926 5.046893 6.477706 6.259544 44 H 5.817254 6.551842 5.991087 7.470784 7.425911 45 H 5.965476 6.869385 5.255199 5.750819 6.988123 26 27 28 29 30 26 O 0.000000 27 C 2.396251 0.000000 28 H 3.345851 1.087964 0.000000 29 H 2.620782 1.087890 1.769898 0.000000 30 H 2.659963 1.088320 1.772345 1.774436 0.000000 31 C 2.362429 4.290738 5.286379 3.938773 4.557230 32 H 2.582448 3.938632 4.934561 3.363255 4.187458 33 H 3.320018 5.219548 6.159032 4.788761 5.583809 34 H 2.641976 4.713638 5.766664 4.500958 4.745475 35 O 3.833113 2.865784 2.593090 3.943409 2.876190 36 Cl 5.089845 7.153819 7.769194 7.593816 7.384176 37 H 5.746420 5.367888 4.960644 6.333578 5.669179 38 Br 5.675127 5.795600 5.516362 6.397447 6.537450 39 H 4.316654 3.628459 3.468132 4.715952 3.411518 40 O 6.849115 7.598057 7.657321 8.541417 7.641734 41 C 7.473510 8.530485 8.672088 9.396172 8.640012 42 H 6.886832 8.208059 8.478203 9.007358 8.311726 43 H 7.817343 8.817514 8.888319 9.647934 9.051082 44 H 8.405069 9.474857 9.625091 10.361734 9.511621 45 H 7.548056 8.064931 8.006916 9.045070 8.113099 31 32 33 34 35 31 C 0.000000 32 H 1.088761 0.000000 33 H 1.089250 1.770004 0.000000 34 H 1.090750 1.770786 1.768522 0.000000 35 O 6.192326 6.240595 7.110973 6.372550 0.000000 36 Cl 5.410949 6.435523 5.510595 5.233462 6.756929 37 H 7.923882 8.243397 8.624043 8.173594 2.908089 38 Br 7.259586 7.689414 7.618954 7.802208 4.678574 39 H 6.664093 6.781288 7.608073 6.700795 0.966983 40 O 8.594462 9.271438 9.173697 8.475615 5.348637 41 C 8.933985 9.727905 9.373752 8.799118 6.531453 42 H 8.151274 9.003734 8.542109 7.966019 6.505889 43 H 9.237733 10.035666 9.603267 9.217257 6.865808 44 H 9.831618 10.641058 10.274074 9.619163 7.390167 45 H 9.398031 10.027148 9.999964 9.317058 5.610887 36 37 38 39 40 36 Cl 0.000000 37 H 6.578842 0.000000 38 Br 5.875157 3.054952 0.000000 39 H 6.752022 2.911731 5.145813 0.000000 40 O 4.998305 3.710976 5.067885 4.859381 0.000000 41 C 4.551461 4.836946 5.500537 6.123258 1.416296 42 H 3.533224 5.203399 5.586993 6.147924 2.024942 43 H 4.806550 4.840218 5.039248 6.574369 2.084182 44 H 5.274688 5.704593 6.549652 6.889470 2.086322 45 H 5.923397 3.634600 5.255976 5.091295 0.962251 41 42 43 44 45 41 C 0.000000 42 H 1.089186 0.000000 43 H 1.092981 1.773543 0.000000 44 H 1.093764 1.772279 1.778732 0.000000 45 H 1.948585 2.826120 2.344365 2.342488 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 0.861785 1.416048 -0.947518 2 6 0 2.192622 1.857987 -0.382715 3 1 0 2.067939 2.216751 0.638940 4 1 0 2.525944 2.704188 -0.986452 5 6 0 3.298577 0.802071 -0.395142 6 1 0 3.282390 0.260578 -1.346548 7 6 0 2.484742 -1.347360 0.390399 8 1 0 2.252137 -1.421716 -0.676343 9 6 0 1.161541 -1.329438 1.103113 10 1 0 1.025554 -0.609072 1.897115 11 6 0 0.067154 -2.220943 0.788302 12 6 0 -1.363132 -1.802118 0.984679 13 1 0 -1.489791 -1.303760 1.949579 14 6 0 -1.832387 -0.814432 -0.083998 15 1 0 -2.892562 -0.635618 0.063553 16 6 0 -1.116027 0.522259 -0.006486 17 1 0 -1.308573 0.885554 1.009075 18 6 0 -1.499730 1.595649 -1.012365 19 1 0 -2.394704 2.141246 -0.728896 20 1 0 -1.649891 1.162300 -2.001451 21 6 0 -0.250112 2.459151 -1.049293 22 1 0 -0.160035 3.065592 -1.942892 23 8 0 0.293613 0.358922 -0.163430 24 1 0 0.227385 -2.844754 -0.084276 25 1 0 1.011846 1.032153 -1.963012 26 8 0 3.146651 -0.142930 0.669952 27 6 0 3.365221 -2.526455 0.784193 28 1 0 2.883140 -3.476721 0.564512 29 1 0 4.285767 -2.457670 0.208546 30 1 0 3.601876 -2.485123 1.845667 31 6 0 4.661859 1.440475 -0.212116 32 1 0 5.437165 0.676229 -0.196973 33 1 0 4.868475 2.131819 -1.028093 34 1 0 4.698876 1.994215 0.726892 35 8 0 0.751868 -2.866965 1.909873 36 17 0 -0.258304 3.625256 0.332946 37 1 0 -1.996787 -2.686913 0.977427 38 35 0 -1.706245 -1.624412 -1.872031 39 1 0 0.315773 -2.654518 2.746379 40 8 0 -3.448982 0.402029 2.433764 41 6 0 -4.007678 1.605812 1.939133 42 1 0 -3.187130 2.309954 1.807948 43 1 0 -4.499330 1.456152 0.974515 44 1 0 -4.728026 2.037344 2.639989 45 1 0 -4.159492 -0.233813 2.563406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2547881 0.2073096 0.1586712 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 2486.6871898781 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 = 2486.6428743610 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= 1.09D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.70D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000847 0.000185 0.001254 Ang= -0.17 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 452. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 2777 257. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 452. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1692 71. Error on total polarization charges = 0.01635 SCF Done: E(RwB97XD) = -3883.72094806 A.U. after 10 cycles NFock= 10 Conv=0.94D-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 0.000073871 -0.000087681 -0.000037163 2 6 0.000022784 -0.000186234 0.000003837 3 1 0.000029738 0.000124620 -0.000236130 4 1 -0.000096102 0.000152556 0.000139679 5 6 0.000041147 0.000027698 -0.000012241 6 1 0.000011370 -0.000080430 0.000093337 7 6 0.000064473 0.000030784 -0.000058418 8 1 0.000027580 0.000007535 0.000058268 9 6 0.000026298 -0.000033114 0.000030246 10 1 0.000024281 -0.000062488 0.000057852 11 6 -0.000048918 0.000032390 -0.000016678 12 6 -0.000032353 -0.000016459 -0.000023494 13 1 -0.000033166 -0.000034608 0.000040355 14 6 0.000015129 0.000014646 -0.000058077 15 1 -0.000005246 0.000008835 0.000049911 16 6 -0.000023750 0.000008964 -0.000029618 17 1 0.000031469 -0.000015000 0.000010252 18 6 0.000018192 0.000011144 -0.000011981 19 1 0.000011459 -0.000042311 0.000007267 20 1 0.000007670 -0.000012454 0.000023632 21 6 0.000060025 -0.000050753 -0.000012659 22 1 0.000016698 0.000001664 0.000020505 23 8 0.000031837 0.000082792 0.000016318 24 1 0.000011490 0.000034528 -0.000035257 25 1 0.000027298 -0.000018185 0.000037393 26 8 0.000078618 -0.000078940 -0.000088487 27 6 -0.000023876 -0.000044542 0.000062980 28 1 -0.000005529 -0.000013113 0.000003782 29 1 0.000047786 -0.000013591 -0.000003305 30 1 -0.000013744 -0.000011975 -0.000058435 31 6 -0.000039788 0.000003672 0.000039435 32 1 -0.000003005 -0.000008557 0.000002382 33 1 -0.000042596 0.000082026 0.000045147 34 1 -0.000001744 0.000091771 -0.000119466 35 8 0.000056503 0.000056593 -0.000074221 36 17 -0.000027526 0.000016122 0.000004837 37 1 0.000010496 -0.000020238 -0.000008532 38 35 0.000051139 -0.000011985 0.000021051 39 1 -0.000046547 -0.000026607 0.000093042 40 8 0.004009277 -0.004327697 -0.001349365 41 6 0.000484463 0.001085803 -0.000303043 42 1 0.000215901 0.000231178 -0.000004198 43 1 0.000015456 0.000154171 0.000322720 44 1 -0.000715549 -0.000259247 0.000610711 45 1 -0.004363007 0.003196718 0.000745834 ------------------------------------------------------------------- Cartesian Forces: Max 0.004363007 RMS 0.000717385 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 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02926 -0.00013 0.00031 0.00045 0.00077 Eigenvalues --- 0.00079 0.00110 0.00129 0.00163 0.00194 Eigenvalues --- 0.00229 0.00275 0.00288 0.00318 0.00459 Eigenvalues --- 0.00522 0.00710 0.00775 0.00961 0.01062 Eigenvalues --- 0.01099 0.01193 0.01514 0.01614 0.01891 Eigenvalues --- 0.02005 0.02049 0.02276 0.02543 0.02626 Eigenvalues --- 0.02819 0.03297 0.03493 0.03629 0.03941 Eigenvalues --- 0.04227 0.04629 0.04942 0.04979 0.05021 Eigenvalues --- 0.05232 0.05294 0.05515 0.05745 0.05920 Eigenvalues --- 0.06052 0.06226 0.06296 0.06458 0.06793 Eigenvalues --- 0.07076 0.07278 0.07667 0.08287 0.08797 Eigenvalues --- 0.09351 0.09436 0.09531 0.09667 0.09782 Eigenvalues --- 0.10000 0.10718 0.11249 0.11420 0.11626 Eigenvalues --- 0.12649 0.13120 0.13170 0.13374 0.13662 Eigenvalues --- 0.13945 0.14830 0.15498 0.16158 0.16823 Eigenvalues --- 0.17687 0.18394 0.18789 0.19055 0.19310 Eigenvalues --- 0.20866 0.21983 0.24345 0.25144 0.25781 Eigenvalues --- 0.28011 0.31268 0.32781 0.34839 0.36128 Eigenvalues --- 0.37260 0.40156 0.43374 0.45853 0.48294 Eigenvalues --- 0.51204 0.52386 0.56117 0.59089 0.60535 Eigenvalues --- 0.63161 0.65617 0.67503 0.69658 0.72570 Eigenvalues --- 0.73163 0.74183 0.74900 0.76779 0.77562 Eigenvalues --- 0.80369 0.81788 0.82466 0.83437 0.84734 Eigenvalues --- 0.85078 0.86449 0.86806 0.87162 0.87788 Eigenvalues --- 0.88732 0.89182 0.89865 0.92572 0.93311 Eigenvalues --- 0.94313 1.07380 1.11113 1.15290 Eigenvectors required to have negative eigenvalues: Y9 Z9 Y35 X35 X39 1 0.43572 0.41521 -0.38405 0.37790 0.18713 Z11 Y7 Z8 X27 Z7 1 -0.17831 0.13696 0.13523 0.11181 0.11120 RFO step: Lambda0=2.087234930D-08 Lambda=-4.00827083D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.294 TrRot= 0.001017 -0.000324 -0.001626 -0.877448 0.000663 0.877672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.73484 0.00007 0.00000 -0.00569 -0.00446 -1.73930 Y1 2.60330 -0.00009 0.00000 -0.00187 -0.00353 2.59977 Z1 1.87027 -0.00004 0.00000 -0.00496 -0.00452 1.86575 X2 -4.31846 0.00002 0.00000 -0.00130 -0.00066 -4.31912 Y2 3.34298 -0.00019 0.00000 -0.00057 -0.00232 3.34066 Z2 0.90113 0.00000 0.00000 -0.01802 -0.01612 0.88502 X3 -4.17595 0.00003 0.00000 0.00689 0.00656 -4.16940 Y3 4.07559 0.00012 0.00000 -0.00891 -0.00964 4.06595 Z3 -1.01864 -0.00024 0.00000 -0.02189 -0.01968 -1.03832 X4 -4.98558 -0.00010 0.00000 -0.00253 -0.00173 -4.98732 Y4 4.88382 0.00015 0.00000 0.00711 0.00461 4.88844 Z4 2.09956 0.00014 0.00000 -0.02658 -0.02360 2.07596 X5 -6.31150 0.00004 0.00000 -0.00858 -0.00746 -6.31896 Y5 1.25102 0.00003 0.00000 0.00562 0.00341 1.25443 Z5 0.93966 -0.00001 0.00000 -0.01334 -0.01165 0.92802 X6 -6.17636 0.00001 0.00000 -0.02023 -0.01811 -6.19447 Y6 0.18922 -0.00008 0.00000 0.01767 0.01458 0.20380 Z6 2.71019 0.00009 0.00000 -0.00518 -0.00407 2.70612 X7 -4.63408 0.00006 0.00000 0.00431 0.00565 -4.62843 Y7 -2.69833 0.00003 0.00000 -0.00049 -0.00151 -2.69984 Z7 -0.69013 -0.00006 0.00000 0.01571 0.01467 -0.67546 X8 -4.12478 0.00003 0.00000 0.01736 0.01957 -4.10521 Y8 -2.86427 0.00001 0.00000 0.02285 0.02093 -2.84334 Z8 1.30729 0.00006 0.00000 0.01438 0.01305 1.32034 X9 -2.18182 0.00003 0.00000 -0.00368 -0.00300 -2.18482 Y9 -2.51531 -0.00003 0.00000 -0.00115 -0.00089 -2.51620 Z9 -2.11157 0.00003 0.00000 0.00222 0.00024 -2.11133 X10 -2.03615 0.00002 0.00000 -0.01089 -0.01114 -2.04730 Y10 -1.10921 -0.00006 0.00000 0.00099 0.00203 -1.10718 Z10 -3.58540 0.00006 0.00000 0.00358 0.00226 -3.58314 X11 -0.01977 -0.00005 0.00000 0.00103 0.00228 -0.01749 Y11 -4.11362 0.00003 0.00000 0.00328 0.00378 -4.10983 Z11 -1.62161 -0.00002 0.00000 -0.00678 -0.01050 -1.63211 X12 2.63021 -0.00003 0.00000 -0.00318 -0.00233 2.62787 Y12 -3.18694 -0.00002 0.00000 0.00956 0.01088 -3.17606 Z12 -2.05571 -0.00002 0.00000 -0.01830 -0.02266 -2.07837 X13 2.76756 -0.00003 0.00000 -0.01463 -0.01477 2.75279 Y13 -2.19320 -0.00003 0.00000 0.01519 0.01746 -2.17574 Z13 -3.86197 0.00004 0.00000 -0.01596 -0.01986 -3.88184 X14 3.49273 0.00002 0.00000 0.00317 0.00446 3.49719 Y14 -1.32764 0.00001 0.00000 0.00582 0.00630 -1.32134 Z14 -0.01918 -0.00006 0.00000 -0.01702 -0.02080 -0.03998 X15 5.46843 -0.00001 0.00000 0.00060 0.00165 5.47008 Y15 -0.88907 0.00001 0.00000 0.01035 0.01145 -0.87763 Z15 -0.35080 0.00005 0.00000 -0.02605 -0.03044 -0.38124 X16 2.01898 -0.00002 0.00000 -0.00186 -0.00113 2.01785 Y16 1.13423 0.00001 0.00000 0.00333 0.00349 1.13772 Z16 -0.06231 -0.00003 0.00000 -0.00241 -0.00431 -0.06662 X17 2.28948 0.00003 0.00000 -0.00745 -0.00770 2.28179 Y17 1.88119 -0.00002 0.00000 0.01223 0.01342 1.89461 Z17 -1.97429 0.00001 0.00000 -0.00002 -0.00165 -1.97593 X18 2.70879 0.00002 0.00000 -0.00475 -0.00365 2.70515 Y18 3.15036 0.00001 0.00000 -0.00307 -0.00374 3.14662 Z18 1.86455 -0.00001 0.00000 0.00497 0.00380 1.86835 X19 4.33241 0.00001 0.00000 -0.00275 -0.00213 4.33029 Y19 4.27224 -0.00004 0.00000 -0.00180 -0.00183 4.27041 Z19 1.30280 0.00001 0.00000 0.01358 0.01229 1.31510 X20 3.08946 0.00001 0.00000 -0.01040 -0.00833 3.08113 Y20 2.30297 -0.00001 0.00000 -0.00941 -0.01093 2.29203 Z20 3.70349 0.00002 0.00000 0.00321 0.00145 3.70495 X21 0.27739 0.00006 0.00000 -0.00489 -0.00405 0.27334 Y21 4.66665 -0.00005 0.00000 -0.00282 -0.00413 4.66252 Z21 2.04645 -0.00001 0.00000 0.00303 0.00367 2.05012 X22 0.10764 0.00002 0.00000 -0.00805 -0.00673 0.10091 Y22 5.76416 0.00000 0.00000 -0.00644 -0.00867 5.75549 Z22 3.76707 0.00002 0.00000 0.00504 0.00631 3.77338 X23 -0.61687 0.00003 0.00000 0.00030 0.00129 -0.61557 Y23 0.69325 0.00008 0.00000 -0.00470 -0.00532 0.68793 Z23 0.30796 0.00002 0.00000 0.00248 0.00147 0.30943 X24 -0.21496 0.00001 0.00000 0.01095 0.01316 -0.20180 Y24 -5.34309 0.00003 0.00000 0.00053 0.00016 -5.34293 Z24 0.00646 -0.00004 0.00000 -0.00774 -0.01201 -0.00555 X25 -1.92338 0.00003 0.00000 -0.01509 -0.01288 -1.93626 Y25 1.82127 -0.00002 0.00000 -0.00014 -0.00282 1.81845 Z25 3.77872 0.00004 0.00000 -0.00486 -0.00474 3.77398 X26 -6.00557 0.00008 0.00000 -0.00929 -0.00864 -6.01420 Y26 -0.47240 -0.00008 0.00000 -0.01154 -0.01264 -0.48505 Z26 -1.12402 -0.00009 0.00000 0.00085 0.00153 -1.12250 X27 -6.21522 -0.00002 0.00000 0.01282 0.01437 -6.20085 Y27 -4.98494 -0.00004 0.00000 -0.01754 -0.01855 -5.00349 Z27 -1.43738 0.00006 0.00000 0.05096 0.04941 -1.38797 X28 -5.20895 -0.00001 0.00000 0.02826 0.03035 -5.17859 Y28 -6.74469 -0.00001 0.00000 -0.00736 -0.00832 -6.75301 Z28 -1.09438 0.00000 0.00000 0.05856 0.05569 -1.03870 X29 -7.92360 0.00005 0.00000 0.02297 0.02500 -7.89860 Y29 -4.96240 -0.00001 0.00000 -0.01965 -0.02163 -4.98403 Z29 -0.29402 0.00000 0.00000 0.06631 0.06549 -0.22852 X30 -6.72894 -0.00001 0.00000 -0.00558 -0.00489 -6.73382 Y30 -4.88190 -0.00001 0.00000 -0.04010 -0.04022 -4.92212 Z30 -3.42614 -0.00006 0.00000 0.05458 0.05330 -3.37284 X31 -8.95074 -0.00004 0.00000 -0.00291 -0.00213 -8.95288 Y31 2.34194 0.00000 0.00000 0.01464 0.01196 2.35391 Z31 0.70238 0.00004 0.00000 -0.03287 -0.02950 0.67289 X32 -10.34724 0.00000 0.00000 -0.00901 -0.00791 -10.35515 Y32 0.83113 -0.00001 0.00000 0.02021 0.01723 0.84836 Z32 0.68324 0.00000 0.00000 -0.02842 -0.02523 0.65801 X33 -9.35248 -0.00004 0.00000 -0.00483 -0.00368 -9.35616 Y33 3.59264 0.00008 0.00000 0.02780 0.02423 3.61686 Z33 2.28710 0.00005 0.00000 -0.04372 -0.03954 2.24756 X34 -9.12552 0.00000 0.00000 0.00922 0.00901 -9.11651 Y34 3.42445 0.00009 0.00000 0.00302 0.00120 3.42566 Z34 -1.04296 -0.00012 0.00000 -0.04126 -0.03728 -1.08024 X35 -1.32202 0.00006 0.00000 -0.00978 -0.00914 -1.33116 Y35 -5.34511 0.00006 0.00000 0.00470 0.00598 -5.33913 Z35 -3.72976 -0.00007 0.00000 -0.00206 -0.00585 -3.73561 X36 0.10752 -0.00003 0.00000 0.00102 0.00028 0.10779 Y36 6.92808 0.00002 0.00000 0.00350 0.00346 6.93154 Z36 -0.51012 0.00000 0.00000 0.00812 0.00999 -0.50014 X37 3.90397 0.00001 0.00000 0.00037 0.00155 3.90553 Y37 -4.80036 -0.00002 0.00000 0.01268 0.01433 -4.78603 Z37 -2.11957 -0.00001 0.00000 -0.02948 -0.03520 -2.15477 X38 3.43306 0.00005 0.00000 0.02476 0.02784 3.46090 Y38 -2.94521 -0.00001 0.00000 -0.00432 -0.00555 -2.95076 Z38 3.32694 0.00002 0.00000 -0.02099 -0.02559 3.30135 X39 -0.56801 -0.00005 0.00000 -0.01840 -0.01855 -0.58656 Y39 -4.86885 -0.00003 0.00000 0.00625 0.00851 -4.86034 Z39 -5.32469 0.00009 0.00000 -0.00577 -0.00963 -5.33432 X40 6.28503 0.00401 0.00000 -0.03394 -0.03524 6.24979 Y40 1.22189 -0.00433 0.00000 0.01826 0.02180 1.24368 Z40 -4.81056 -0.00135 0.00000 -0.00138 -0.00502 -4.81558 X41 7.26292 0.00048 0.00000 0.01752 0.01614 7.27906 Y41 3.52195 0.00109 0.00000 -0.02163 -0.01838 3.50357 Z41 -3.85316 -0.00030 0.00000 0.05395 0.05102 -3.80214 X42 5.66072 0.00022 0.00000 0.04301 0.04150 5.70222 Y42 4.77175 0.00023 0.00000 -0.00244 0.00026 4.77201 Z42 -3.52545 0.00000 0.00000 0.10652 0.10491 -3.42054 X43 8.26148 0.00002 0.00000 0.03439 0.03384 8.29531 Y43 3.24149 0.00015 0.00000 -0.08937 -0.08679 3.15469 Z43 -2.06704 0.00032 0.00000 0.03595 0.03242 -2.03461 X44 8.54210 -0.00072 0.00000 0.01490 0.01275 8.55485 Y44 4.43114 -0.00026 0.00000 -0.00235 0.00186 4.43300 Z44 -5.19824 0.00061 0.00000 0.06774 0.06475 -5.13349 X45 7.67371 -0.00436 0.00000 -0.06557 -0.06681 7.60690 Y45 0.09109 0.00320 0.00000 0.04003 0.04409 0.13518 Z45 -5.12584 0.00075 0.00000 -0.12353 -0.12831 -5.25415 Item Value Threshold Converged? Maximum Force 0.004363 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.128310 0.001800 NO RMS Displacement 0.025729 0.001200 NO Predicted change in Energy=-1.236459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920397 1.375740 0.987315 2 6 0 -2.285578 1.767803 0.468330 3 1 0 -2.206350 2.151607 -0.549458 4 1 0 -2.639176 2.586848 1.098552 5 6 0 -3.343849 0.663815 0.491086 6 1 0 -3.277973 0.107846 1.432017 7 6 0 -2.449258 -1.428693 -0.357436 8 1 0 -2.172382 -1.504633 0.698695 9 6 0 -1.156157 -1.331515 -1.117266 10 1 0 -1.083382 -0.585894 -1.896115 11 6 0 -0.009255 -2.174829 -0.863674 12 6 0 1.390609 -1.680700 -1.099826 13 1 0 1.456714 -1.151350 -2.054179 14 6 0 1.850635 -0.699222 -0.021156 15 1 0 2.894643 -0.464421 -0.201742 16 6 0 1.067802 0.602056 -0.035252 17 1 0 1.207470 1.002583 -1.045619 18 6 0 1.431503 1.665117 0.988689 19 1 0 2.291488 2.259804 0.695919 20 1 0 1.630463 1.212891 1.960573 21 6 0 0.144647 2.467301 1.084876 22 1 0 0.053401 3.045674 1.996785 23 8 0 -0.325747 0.364039 0.163742 24 1 0 -0.106788 -2.827358 -0.002936 25 1 0 -1.024623 0.962282 1.997106 26 8 0 -3.182580 -0.256676 -0.594000 27 6 0 -3.281346 -2.647730 -0.734481 28 1 0 -2.740394 -3.573538 -0.549655 29 1 0 -4.179758 -2.637435 -0.120929 30 1 0 -3.563386 -2.604674 -1.784833 31 6 0 -4.737659 1.245633 0.356076 32 1 0 -5.479712 0.448933 0.348206 33 1 0 -4.951067 1.913961 1.189358 34 1 0 -4.824251 1.812779 -0.571639 35 8 0 -0.704418 -2.825344 -1.976797 36 17 0 0.057041 3.668014 -0.264662 37 1 0 2.066716 -2.532660 -1.140255 38 35 0 1.831428 -1.561474 1.746999 39 1 0 -0.310396 -2.571983 -2.822799 40 8 0 3.307249 0.658129 -2.548297 41 6 0 3.851914 1.854009 -2.012005 42 1 0 3.017485 2.525237 -1.810070 43 1 0 4.389690 1.669391 -1.076671 44 1 0 4.527030 2.345842 -2.716525 45 1 0 4.025400 0.071534 -2.780377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512209 0.000000 3 H 2.148794 1.090631 0.000000 4 H 2.105554 1.092267 1.758610 0.000000 5 C 2.574141 1.529459 2.142467 2.136267 0.000000 6 H 2.713574 2.160786 3.041641 2.581611 1.094894 7 C 3.465634 3.305490 3.593664 4.275575 2.428759 8 H 3.153937 3.282486 3.863564 4.137391 2.473379 9 C 3.437161 3.659983 3.682044 4.739490 3.369590 10 H 3.491238 3.546232 3.250916 4.631935 3.517131 11 C 4.106444 4.743440 4.862511 5.782767 4.583971 12 C 4.363340 5.278791 5.284657 6.267696 5.517504 13 H 4.613841 5.374872 5.156719 6.378884 5.728752 14 C 3.605704 4.840875 4.986528 5.675422 5.394713 15 H 4.399384 5.680361 5.743225 6.451679 6.377437 16 C 2.365833 3.585766 3.658632 4.355066 4.443367 17 H 2.966459 3.883167 3.636014 4.680176 4.815675 18 C 2.369636 3.754732 3.979515 4.175175 4.904508 19 H 3.344052 4.609056 4.668321 4.957875 5.860560 20 H 2.735076 4.227304 4.680019 4.567347 5.215808 21 C 1.528182 2.602963 2.880606 2.786422 3.971744 22 H 2.180824 3.072451 3.519827 2.875294 4.413807 23 O 1.433674 2.429869 2.690859 3.341662 3.050567 24 H 4.394154 5.107320 5.431108 6.077820 4.786533 25 H 1.096125 2.139165 3.048928 2.460366 2.781365 26 O 3.206682 2.455946 2.599007 3.353453 1.432034 27 C 4.972623 4.683507 4.921737 5.583297 3.531608 28 H 5.492724 5.456470 5.749999 6.377867 4.404822 29 H 5.287458 4.831279 5.197393 5.581546 3.459993 30 H 5.523938 5.082134 5.098030 6.009990 3.988862 31 C 3.871289 2.509575 2.836954 2.598800 1.516393 32 H 4.696252 3.457794 3.797341 3.633503 2.151395 33 H 4.071463 2.765154 3.257826 2.409536 2.152580 34 H 4.226277 2.743797 2.639831 2.857145 2.154320 35 O 5.146039 5.438355 5.391024 6.518657 5.023074 36 Cl 2.788790 3.104182 2.739259 3.208872 4.600264 37 H 5.359570 6.326452 6.367927 7.305275 6.492529 38 Br 4.095960 5.446908 5.946792 6.133136 5.771717 39 H 5.520288 5.793670 5.574497 6.885764 5.536611 40 O 5.557743 6.450668 6.051909 7.237364 7.312659 41 C 5.656820 6.620295 6.239405 7.235114 7.711098 42 H 4.965241 5.821279 5.386761 6.360950 7.016180 43 H 5.704673 6.852439 6.634623 7.414734 7.954663 44 H 6.658377 7.542484 7.076179 8.122032 8.664221 45 H 6.352745 7.297936 6.938185 8.111071 8.084498 6 7 8 9 10 6 H 0.000000 7 C 2.499972 0.000000 8 H 2.088105 1.094458 0.000000 9 C 3.615620 1.502963 2.088156 0.000000 10 H 4.046476 2.223390 2.960243 1.080672 0.000000 11 C 4.600578 2.601271 2.751232 1.445985 2.178164 12 C 5.603997 3.919086 3.995070 2.570652 2.820162 13 H 6.013019 4.267608 4.568748 2.781610 2.607070 14 C 5.391261 4.374277 4.165518 3.262216 3.483787 15 H 6.410760 5.432434 5.250482 4.242524 4.325545 16 C 4.613337 4.073997 3.933904 3.139338 3.082471 17 H 5.201772 4.444812 4.555453 3.322630 2.914550 18 C 4.980040 5.142375 4.808264 4.484510 4.440022 19 H 6.015950 6.098298 5.839274 5.298251 5.119217 20 H 5.058976 5.384725 4.841375 4.869533 5.047240 21 C 4.171554 4.897691 4.614544 4.579577 4.440311 22 H 4.477483 5.641420 5.229191 5.506372 5.443826 23 O 3.223320 2.827510 2.681076 2.281548 2.391525 24 H 4.553122 2.751200 2.551188 2.140199 3.092252 25 H 2.475273 3.645575 3.014779 3.870158 4.190164 26 O 2.060757 1.402621 2.061300 2.352759 2.492091 27 C 3.505271 1.523347 2.142538 2.528909 3.229800 28 H 4.215282 2.173032 2.482213 2.803330 3.672146 29 H 3.280461 2.124058 2.446340 3.440971 4.116752 30 H 4.217505 2.159091 3.051703 2.803807 3.199731 31 C 2.140769 3.591364 3.776506 4.651837 4.666969 32 H 2.477628 3.634151 3.857161 4.900075 5.043368 33 H 2.473900 4.452522 4.432678 5.500452 5.543321 34 H 3.051624 4.024129 4.432988 4.862017 4.637022 35 O 5.181390 2.759970 3.325275 1.781681 2.272721 36 Cl 5.164866 5.680367 5.714426 5.214794 4.696588 37 H 6.492654 4.714401 4.733764 3.439504 3.779463 38 Br 5.384405 4.771850 4.139162 4.145185 4.766566 39 H 5.838789 3.458303 4.123972 2.272205 2.323962 40 O 7.714328 6.503236 6.726577 5.092005 4.609835 41 C 8.108370 7.295102 7.410837 6.002407 5.506697 42 H 7.482493 6.901375 7.033382 5.724840 5.148169 43 H 8.217359 7.542323 7.502475 6.305831 5.975979 44 H 9.117955 8.275326 8.448195 6.955515 6.383171 45 H 8.431183 7.074074 7.280161 5.619877 5.226260 11 12 13 14 15 11 C 0.000000 12 C 1.503181 0.000000 13 H 2.147994 1.093330 0.000000 14 C 2.519216 1.529200 2.119617 0.000000 15 H 3.434571 2.132606 2.443570 1.085216 0.000000 16 C 3.091509 2.539389 2.702175 1.518667 2.121895 17 H 3.407267 2.690072 2.391390 2.087900 2.389724 18 C 4.500247 3.944371 4.146344 2.604910 2.844791 19 H 5.233710 4.423105 4.460478 3.076423 2.931039 20 H 4.705497 4.218584 4.662410 2.762590 3.014487 21 C 5.036855 4.850903 4.966873 3.763054 4.220528 22 H 5.953135 5.806526 5.999551 4.618050 5.022643 23 O 2.757100 2.953547 3.223778 2.429270 3.345271 24 H 1.084517 2.181786 3.075896 2.891505 3.825125 25 H 4.365376 4.733888 5.199749 3.886012 4.714982 26 O 3.717799 4.816406 4.945261 5.085003 6.093411 27 C 3.308611 4.784955 5.141009 5.535590 6.572176 28 H 3.084495 4.577194 5.074081 5.442293 6.445253 29 H 4.261310 5.736076 6.141312 6.335003 7.401058 30 H 3.696640 5.085768 5.233173 6.004409 6.985199 31 C 5.961976 6.945412 7.065771 6.879708 7.841395 32 H 6.186976 7.337128 7.513079 7.428908 8.441947 33 H 6.734587 7.640603 7.808734 7.386287 8.315469 34 H 6.258633 7.148977 7.101726 7.153132 8.056289 35 O 1.464740 2.543311 2.734728 3.856582 4.655967 36 Cl 5.873843 5.575361 5.328014 4.727476 5.013278 37 H 2.124664 1.088389 1.765043 2.158835 2.417413 38 Br 3.252681 2.883219 3.841558 1.967288 2.476195 39 H 2.021530 2.580007 2.394086 4.003310 4.645861 40 O 4.675768 3.352864 2.634928 3.217229 2.633758 41 C 5.697265 4.402756 3.843299 3.806256 3.093305 42 H 5.669871 4.565203 4.001610 3.867672 3.397037 43 H 5.845863 4.496458 4.185027 3.629220 2.748421 44 H 6.666889 5.353867 4.700627 4.868317 4.109306 45 H 4.999834 3.582834 2.936147 3.596800 2.866220 16 17 18 19 20 16 C 0.000000 17 H 1.095796 0.000000 18 C 1.520143 2.151174 0.000000 19 H 2.186355 2.405962 1.085790 0.000000 20 H 2.161719 3.043081 1.090253 1.769839 0.000000 21 C 2.363481 2.795353 1.519458 2.191637 2.132614 22 H 3.336084 3.842177 2.195760 2.705343 2.418167 23 O 1.427666 2.054518 2.336937 3.275219 2.788533 24 H 3.625132 4.181256 4.850978 5.667393 4.816329 25 H 2.939130 3.773862 2.746532 3.791206 2.667137 26 O 4.372112 4.589360 5.242895 6.161329 5.643656 27 C 5.474041 5.794054 6.616715 7.562170 6.803940 28 H 5.674728 6.064032 6.871298 7.803791 6.950938 29 H 6.167538 6.567115 7.157475 8.156421 7.274361 30 H 5.898479 6.026591 7.132493 8.006049 7.455062 31 C 5.854119 6.112968 6.215684 7.110059 6.567227 32 H 6.560520 6.853296 7.046575 7.986971 7.330617 33 H 6.280729 6.614628 6.390571 7.267578 6.663544 34 H 6.039028 6.104321 6.449100 7.241566 6.959548 35 O 4.319425 4.378976 5.789690 6.479012 6.104253 36 Cl 3.236413 3.006311 2.733428 2.810432 3.668100 37 H 3.470635 3.639396 4.749446 5.137097 4.882071 38 Br 2.905237 3.842190 3.338542 3.989810 2.789821 39 H 4.443463 4.270808 5.959418 6.518998 6.401004 40 O 3.366550 2.604950 4.128282 3.757934 4.842446 41 C 3.636787 2.941414 3.859823 3.151579 4.596439 42 H 3.263414 2.485763 3.329894 2.622501 4.226562 43 H 3.641250 3.251480 3.607852 2.809469 4.128750 44 H 4.711292 3.951677 4.875888 4.080420 5.616843 45 H 4.069957 3.437582 4.844963 4.458656 5.432774 21 22 23 24 25 21 C 0.000000 22 H 1.083707 0.000000 23 O 2.343816 3.270317 0.000000 24 H 5.411097 6.206211 3.203238 0.000000 25 H 2.112922 2.345774 2.051231 4.382232 0.000000 26 O 4.616179 5.299930 3.020091 4.051944 3.585592 27 C 6.419582 7.141093 4.314293 3.262705 5.058316 28 H 6.891073 7.622573 4.673752 2.791337 5.477547 29 H 6.797997 7.396085 4.893187 4.079102 5.234397 30 H 6.907219 7.701183 4.805466 3.895229 5.785461 31 C 5.085325 5.374601 4.503240 6.177629 4.069387 32 H 6.020789 6.330578 5.157963 6.302831 4.778098 33 H 5.126734 5.193979 4.984750 6.882493 4.120087 34 H 5.278483 5.648745 4.782904 6.641442 4.664652 35 O 6.173075 7.129692 3.859723 2.062352 5.499141 36 Cl 1.808491 2.345520 3.353552 6.502707 3.688710 37 H 5.800446 6.709119 3.976827 2.470721 5.622636 38 Br 4.417541 4.944652 3.296620 2.901968 3.819545 39 H 6.393072 7.410723 4.188064 2.838714 6.019355 40 O 5.145396 6.078295 4.543160 5.503011 6.286359 41 C 4.869356 5.649705 4.940318 6.451580 6.375638 42 H 4.078881 4.852710 4.443412 6.455779 5.768540 43 H 4.830046 5.490327 5.047566 6.449184 6.266011 44 H 5.802645 6.535933 5.981048 7.456395 7.413056 45 H 5.978305 6.887930 5.261737 5.761314 7.008603 26 27 28 29 30 26 O 0.000000 27 C 2.397213 0.000000 28 H 3.346501 1.088076 0.000000 29 H 2.624152 1.087978 1.769707 0.000000 30 H 2.660112 1.088411 1.772477 1.774701 0.000000 31 C 2.361747 4.297492 5.294698 3.951835 4.559306 32 H 2.581172 3.948968 4.948766 3.381661 4.188875 33 H 3.319575 5.224764 6.166352 4.798643 5.584759 34 H 2.641634 4.722628 5.775409 4.519172 4.751369 35 O 3.827724 2.866261 2.596483 3.944305 2.873890 36 Cl 5.099686 7.159203 7.768329 7.598014 7.400340 37 H 5.747487 5.364668 4.953841 6.329963 5.667338 38 Br 5.685336 5.786031 5.497688 6.386016 6.531931 39 H 4.310178 3.632266 3.474936 4.719783 3.414731 40 O 6.839153 7.591325 7.646931 8.532768 7.644239 41 C 7.479962 8.531186 8.663444 9.394519 8.655527 42 H 6.903525 8.221420 8.481560 9.017021 8.344129 43 H 7.828280 8.809054 8.865898 9.638341 9.056520 44 H 8.409298 9.478133 9.620282 10.362351 9.530503 45 H 7.539426 8.060312 8.002414 9.040785 8.108198 31 32 33 34 35 31 C 0.000000 32 H 1.088777 0.000000 33 H 1.089295 1.770116 0.000000 34 H 1.090783 1.770825 1.768454 0.000000 35 O 6.187260 6.239387 7.107713 6.360792 0.000000 36 Cl 5.407624 6.433796 5.502002 5.230980 6.758323 37 H 7.925530 8.249484 8.628373 8.166492 2.909408 38 Br 7.277872 7.710455 7.641456 7.814072 4.679161 39 H 6.654329 6.775178 7.599798 6.683468 0.967039 40 O 8.573277 9.254414 9.151337 8.447585 5.343657 41 C 8.930773 9.727491 9.367220 8.795010 6.531291 42 H 8.153026 9.009525 8.536278 7.970830 6.519898 43 H 9.248829 10.046138 9.614804 9.228886 6.852942 44 H 9.822719 10.636058 10.260447 9.608910 7.392998 45 H 9.381208 10.013871 9.986506 9.285839 5.604358 36 37 38 39 40 36 Cl 0.000000 37 H 6.576764 0.000000 38 Br 5.877310 3.055291 0.000000 39 H 6.754009 2.912586 5.146998 0.000000 40 O 4.983798 3.701708 5.055122 4.857605 0.000000 41 C 4.554655 4.815574 5.466077 6.129569 1.419295 42 H 3.529653 5.189888 5.546231 6.171066 2.028554 43 H 4.840010 4.801821 4.995629 6.567269 2.088065 44 H 5.266932 5.686612 6.515860 6.899056 2.089148 45 H 5.917041 3.648050 5.289363 5.078297 0.955875 41 42 43 44 45 41 C 0.000000 42 H 1.089769 0.000000 43 H 1.094594 1.775752 0.000000 44 H 1.092716 1.769907 1.779205 0.000000 45 H 1.948772 2.824544 2.363995 2.329847 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 0.869030 1.413128 -0.946705 2 6 0 2.199774 1.850756 -0.377162 3 1 0 2.073899 2.204671 0.646739 4 1 0 2.535143 2.700196 -0.976350 5 6 0 3.305998 0.794719 -0.394477 6 1 0 3.292328 0.260594 -1.350152 7 6 0 2.480266 -1.355634 0.375600 8 1 0 2.238058 -1.416566 -0.689980 9 6 0 1.162440 -1.334130 1.097937 10 1 0 1.034021 -0.612482 1.892031 11 6 0 0.061834 -2.219725 0.789297 12 6 0 -1.364809 -1.793053 0.994713 13 1 0 -1.482151 -1.291589 1.959148 14 6 0 -1.835965 -0.805291 -0.073364 15 1 0 -2.894166 -0.620743 0.081060 16 6 0 -1.112135 0.527980 -0.004014 17 1 0 -1.298886 0.896161 1.011041 18 6 0 -1.492309 1.600011 -1.012504 19 1 0 -2.385931 2.149119 -0.731683 20 1 0 -1.642552 1.164506 -2.000641 21 6 0 -0.239885 2.459529 -1.050124 22 1 0 -0.147618 3.064390 -1.944578 23 8 0 0.295798 0.355874 -0.166295 24 1 0 0.213262 -2.845233 -0.083621 25 1 0 1.020943 1.030479 -1.962574 26 8 0 3.153850 -0.159285 0.662618 27 6 0 3.354001 -2.546597 0.748133 28 1 0 2.860123 -3.490012 0.524614 29 1 0 4.268660 -2.481639 0.162578 30 1 0 3.602987 -2.518135 1.807300 31 6 0 4.668191 1.432899 -0.203158 32 1 0 5.444169 0.669243 -0.192037 33 1 0 4.876172 2.130904 -1.013157 34 1 0 4.702441 1.979424 0.740211 35 8 0 0.752166 -2.867609 1.906951 36 17 0 -0.244966 3.628100 0.330113 37 1 0 -2.003509 -2.674332 0.993961 38 35 0 -1.726917 -1.620514 -1.860468 39 1 0 0.322732 -2.653263 2.746478 40 8 0 -3.424496 0.422606 2.440479 41 6 0 -4.005526 1.606988 1.916988 42 1 0 -3.196011 2.318760 1.756791 43 1 0 -4.507002 1.423101 0.961559 44 1 0 -4.722051 2.050900 2.612375 45 1 0 -4.122518 -0.200359 2.636378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2553739 0.2074505 0.1584719 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 2486.9948134510 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 = 2486.9504397133 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= 1.09D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.62D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000082 -0.001299 0.001822 Ang= 0.26 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= 25421763. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2907. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 2908 1667. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2907. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2907 2800. Error on total polarization charges = 0.01635 SCF Done: E(RwB97XD) = -3883.72098406 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 -0.000001026 -0.000092791 -0.000014751 2 6 0.000003024 0.000080142 -0.000038989 3 1 0.000029466 -0.000041732 0.000157486 4 1 0.000065613 -0.000125616 -0.000106605 5 6 0.000069550 0.000030870 -0.000048898 6 1 0.000002423 -0.000059218 0.000095054 7 6 0.000044730 0.000015919 -0.000051817 8 1 0.000005885 0.000016851 -0.000003299 9 6 0.000014836 -0.000064005 0.000043278 10 1 0.000014594 -0.000071507 0.000069696 11 6 -0.000039698 0.000026978 -0.000019853 12 6 -0.000001048 -0.000032372 0.000002982 13 1 -0.000009462 -0.000053794 0.000054666 14 6 0.000000786 0.000026488 0.000015362 15 1 -0.000037904 -0.000006000 0.000029427 16 6 -0.000023504 -0.000048647 -0.000046833 17 1 -0.000010034 -0.000073522 0.000098256 18 6 0.000008660 0.000009340 -0.000035082 19 1 0.000021357 -0.000048142 -0.000003984 20 1 0.000009157 -0.000015731 0.000022304 21 6 0.000042371 -0.000044857 0.000004029 22 1 0.000014907 -0.000003203 0.000008621 23 8 0.000033325 0.000197019 0.000054879 24 1 0.000001417 0.000039248 -0.000047464 25 1 0.000018074 0.000019252 -0.000089470 26 8 0.000077025 -0.000054267 -0.000005031 27 6 -0.000034706 -0.000009740 0.000027694 28 1 -0.000017700 0.000005340 -0.000012935 29 1 0.000092773 0.000015726 -0.000056305 30 1 0.000008715 -0.000003074 0.000008557 31 6 -0.000096128 0.000003084 0.000063561 32 1 -0.000001563 0.000011239 0.000008040 33 1 -0.000036895 0.000043678 0.000024444 34 1 0.000009249 0.000069781 -0.000110304 35 8 0.000046220 0.000056091 -0.000091118 36 17 -0.000013773 0.000004613 0.000007930 37 1 -0.000026034 0.000013700 0.000012955 38 35 0.000030700 0.000011827 -0.000052315 39 1 -0.000045502 -0.000030427 0.000112013 40 8 -0.000420415 0.001692481 0.000298224 41 6 -0.000148615 -0.000314965 0.000218645 42 1 0.000371854 -0.000324566 -0.000004326 43 1 -0.000524475 0.000150069 -0.000575172 44 1 -0.000346100 -0.000370409 0.000108356 45 1 0.000797868 -0.000651151 -0.000131910 ------------------------------------------------------------------- Cartesian Forces: Max 0.001692481 RMS 0.000207745 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 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02926 0.00029 0.00044 0.00056 0.00077 Eigenvalues --- 0.00079 0.00111 0.00132 0.00162 0.00194 Eigenvalues --- 0.00229 0.00275 0.00288 0.00318 0.00459 Eigenvalues --- 0.00522 0.00710 0.00776 0.00961 0.01065 Eigenvalues --- 0.01133 0.01193 0.01514 0.01614 0.01891 Eigenvalues --- 0.02004 0.02049 0.02276 0.02544 0.02627 Eigenvalues --- 0.02819 0.03297 0.03494 0.03629 0.03941 Eigenvalues --- 0.04227 0.04629 0.04942 0.04979 0.05022 Eigenvalues --- 0.05232 0.05297 0.05515 0.05746 0.05920 Eigenvalues --- 0.06052 0.06227 0.06296 0.06458 0.06793 Eigenvalues --- 0.07076 0.07277 0.07667 0.08286 0.08797 Eigenvalues --- 0.09354 0.09438 0.09531 0.09667 0.09780 Eigenvalues --- 0.09999 0.10718 0.11245 0.11420 0.11626 Eigenvalues --- 0.12649 0.13120 0.13169 0.13373 0.13663 Eigenvalues --- 0.13944 0.14828 0.15494 0.16158 0.16823 Eigenvalues --- 0.17683 0.18396 0.18786 0.19057 0.19310 Eigenvalues --- 0.20866 0.21983 0.24344 0.25142 0.25780 Eigenvalues --- 0.28012 0.31265 0.32780 0.34837 0.36131 Eigenvalues --- 0.37259 0.40156 0.43374 0.45853 0.48294 Eigenvalues --- 0.51206 0.52386 0.56118 0.59089 0.60535 Eigenvalues --- 0.63159 0.65612 0.67508 0.69657 0.72569 Eigenvalues --- 0.73164 0.74185 0.74899 0.76778 0.77562 Eigenvalues --- 0.80365 0.81790 0.82464 0.83435 0.84741 Eigenvalues --- 0.85080 0.86459 0.86805 0.87159 0.87787 Eigenvalues --- 0.88732 0.89182 0.89866 0.92571 0.93311 Eigenvalues --- 0.94313 1.07380 1.11113 1.15332 Eigenvectors required to have negative eigenvalues: Y9 Z9 Y35 X35 X39 1 0.43576 0.41511 -0.38399 0.37795 0.18724 Z11 Y7 Z8 X27 Z7 1 -0.17837 0.13699 0.13509 0.11179 0.11104 RFO step: Lambda0=2.008749422D-08 Lambda=-6.53311043D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.884 TrRot= 0.002136 -0.002942 0.002194 -1.265824 0.000554 1.265565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.73930 0.00000 0.00000 0.00788 0.01100 -1.72829 Y1 2.59977 -0.00009 0.00000 -0.00550 -0.00898 2.59079 Z1 1.86575 -0.00001 0.00000 0.00637 0.01023 1.87598 X2 -4.31912 0.00000 0.00000 0.01758 0.02073 -4.29838 Y2 3.34066 0.00008 0.00000 0.00245 0.00016 3.34082 Z2 0.88502 -0.00004 0.00000 -0.01285 -0.00817 0.87684 X3 -4.16940 0.00003 0.00000 0.03464 0.03766 -4.13174 Y3 4.06595 -0.00004 0.00000 -0.00404 -0.00536 4.06059 Z3 -1.03832 0.00016 0.00000 -0.01343 -0.00841 -1.04673 X4 -4.98732 0.00007 0.00000 0.01652 0.02027 -4.96705 Y4 4.88844 -0.00013 0.00000 0.00899 0.00626 4.89469 Z4 2.07596 -0.00011 0.00000 -0.02273 -0.01713 2.05884 X5 -6.31896 0.00007 0.00000 0.00727 0.00988 -6.30908 Y5 1.25443 0.00003 0.00000 0.01217 0.01038 1.26481 Z5 0.92802 -0.00005 0.00000 -0.02127 -0.01736 0.91066 X6 -6.19447 0.00000 0.00000 -0.01056 -0.00792 -6.20239 Y6 0.20380 -0.00006 0.00000 0.01547 0.01272 0.21652 Z6 2.70612 0.00010 0.00000 -0.01779 -0.01444 2.69168 X7 -4.62843 0.00004 0.00000 0.00506 0.00638 -4.62205 Y7 -2.69984 0.00002 0.00000 0.00353 0.00215 -2.69769 Z7 -0.67546 -0.00005 0.00000 -0.00356 -0.00202 -0.67748 X8 -4.10521 0.00001 0.00000 -0.00382 -0.00220 -4.10740 Y8 -2.84334 0.00002 0.00000 0.00751 0.00494 -2.83840 Z8 1.32034 0.00000 0.00000 -0.00105 0.00033 1.32067 X9 -2.18482 0.00001 0.00000 0.01128 0.01241 -2.17241 Y9 -2.51620 -0.00006 0.00000 -0.00571 -0.00698 -2.52318 Z9 -2.11133 0.00004 0.00000 0.00666 0.00789 -2.10344 X10 -2.04730 0.00001 0.00000 0.02215 0.02341 -2.02389 Y10 -1.10718 -0.00007 0.00000 -0.00554 -0.00607 -1.11325 Z10 -3.58314 0.00007 0.00000 0.00808 0.01003 -3.57311 X11 -0.01749 -0.00004 0.00000 0.00470 0.00550 -0.01199 Y11 -4.10983 0.00003 0.00000 -0.01193 -0.01401 -4.12384 Z11 -1.63211 -0.00002 0.00000 0.01454 0.01456 -1.61755 X12 2.62787 0.00000 0.00000 0.00835 0.00931 2.63718 Y12 -3.17606 -0.00003 0.00000 -0.01954 -0.02208 -3.19815 Z12 -2.07837 0.00000 0.00000 0.02086 0.02093 -2.05744 X13 2.75279 -0.00001 0.00000 0.01523 0.01616 2.76895 Y13 -2.17574 -0.00005 0.00000 -0.02120 -0.02282 -2.19856 Z13 -3.88184 0.00005 0.00000 0.02041 0.02098 -3.86086 X14 3.49719 0.00000 0.00000 0.00765 0.00944 3.50663 Y14 -1.32134 0.00003 0.00000 -0.01989 -0.02373 -1.34507 Z14 -0.03998 0.00002 0.00000 0.02156 0.02246 -0.01752 X15 5.47008 -0.00004 0.00000 0.00834 0.01018 5.48027 Y15 -0.87763 -0.00001 0.00000 -0.02069 -0.02486 -0.90249 Z15 -0.38124 0.00003 0.00000 0.02384 0.02465 -0.35659 X16 2.01785 -0.00002 0.00000 0.00970 0.01212 2.02997 Y16 1.13772 -0.00005 0.00000 -0.01888 -0.02232 1.11540 Z16 -0.06662 -0.00005 0.00000 0.02101 0.02346 -0.04316 X17 2.28179 -0.00001 0.00000 0.01163 0.01393 2.29572 Y17 1.89461 -0.00007 0.00000 -0.01974 -0.02224 1.87236 Z17 -1.97593 0.00010 0.00000 0.02138 0.02418 -1.95175 X18 2.70515 0.00001 0.00000 0.01066 0.01392 2.71907 Y18 3.14662 0.00001 0.00000 -0.02002 -0.02467 3.12195 Z18 1.86835 -0.00004 0.00000 0.02131 0.02470 1.89305 X19 4.33029 0.00002 0.00000 0.01617 0.01963 4.34992 Y19 4.27041 -0.00005 0.00000 -0.02598 -0.03075 4.23966 Z19 1.31510 0.00000 0.00000 0.02552 0.02923 1.34433 X20 3.08113 0.00001 0.00000 0.00175 0.00510 3.08623 Y20 2.29203 -0.00002 0.00000 -0.02035 -0.02606 2.26597 Z20 3.70495 0.00002 0.00000 0.02305 0.02593 3.73088 X21 0.27334 0.00004 0.00000 0.01505 0.01873 0.29208 Y21 4.66252 -0.00004 0.00000 -0.01226 -0.01637 4.64616 Z21 2.05012 0.00000 0.00000 0.01182 0.01642 2.06654 X22 0.10091 0.00001 0.00000 0.01266 0.01691 0.11783 Y22 5.75549 0.00000 0.00000 -0.01037 -0.01534 5.74015 Z22 3.77338 0.00001 0.00000 0.01034 0.01555 3.78892 X23 -0.61557 0.00003 0.00000 0.00955 0.01191 -0.60366 Y23 0.68793 0.00020 0.00000 -0.01587 -0.01883 0.66911 Z23 0.30943 0.00005 0.00000 0.02066 0.02331 0.33273 X24 -0.20180 0.00000 0.00000 -0.00332 -0.00257 -0.20437 Y24 -5.34293 0.00004 0.00000 -0.01105 -0.01394 -5.35687 Z24 -0.00555 -0.00005 0.00000 0.01410 0.01350 0.00795 X25 -1.93626 0.00002 0.00000 -0.00742 -0.00418 -1.94044 Y25 1.81845 0.00002 0.00000 0.00143 -0.00300 1.81545 Z25 3.77398 -0.00009 0.00000 0.00731 0.01078 3.78477 X26 -6.01420 0.00008 0.00000 0.01242 0.01425 -5.99996 Y26 -0.48505 -0.00005 0.00000 0.00574 0.00496 -0.48009 Z26 -1.12250 -0.00001 0.00000 -0.01522 -0.01228 -1.13478 X27 -6.20085 -0.00003 0.00000 0.00249 0.00310 -6.19775 Y27 -5.00349 -0.00001 0.00000 0.00577 0.00517 -4.99832 Z27 -1.38797 0.00003 0.00000 -0.00471 -0.00412 -1.39209 X28 -5.17859 -0.00002 0.00000 -0.00383 -0.00362 -5.18221 Y28 -6.75301 0.00001 0.00000 0.00390 0.00285 -6.75016 Z28 -1.03870 -0.00001 0.00000 0.00392 0.00341 -1.03529 X29 -7.89860 0.00009 0.00000 -0.00216 -0.00135 -7.89995 Y29 -4.98403 0.00002 0.00000 0.01315 0.01239 -4.97164 Z29 -0.22852 -0.00006 0.00000 -0.01232 -0.01143 -0.23996 X30 -6.73382 0.00001 0.00000 0.01130 0.01160 -6.72222 Y30 -4.92212 0.00000 0.00000 0.00221 0.00279 -4.91933 Z30 -3.37284 0.00001 0.00000 -0.00708 -0.00636 -3.37921 X31 -8.95288 -0.00010 0.00000 0.01436 0.01722 -8.93566 Y31 2.35391 0.00000 0.00000 0.02530 0.02434 2.37825 Z31 0.67289 0.00006 0.00000 -0.04266 -0.03772 0.63516 X32 -10.35515 0.00000 0.00000 0.00679 0.00926 -10.34590 Y32 0.84836 0.00001 0.00000 0.03240 0.03182 0.88018 Z32 0.65801 0.00001 0.00000 -0.04957 -0.04519 0.61282 X33 -9.35616 -0.00004 0.00000 0.00890 0.01234 -9.34382 Y33 3.61686 0.00004 0.00000 0.03113 0.02944 3.64631 Z33 2.24756 0.00002 0.00000 -0.04857 -0.04289 2.20467 X34 -9.11651 0.00001 0.00000 0.03297 0.03581 -9.08070 Y34 3.42566 0.00007 0.00000 0.02228 0.02228 3.44794 Z34 -1.08024 -0.00011 0.00000 -0.04650 -0.04098 -1.12122 X35 -1.33116 0.00005 0.00000 0.00640 0.00653 -1.32463 Y35 -5.33913 0.00006 0.00000 -0.00771 -0.00834 -5.34747 Z35 -3.73561 -0.00009 0.00000 0.01081 0.01040 -3.72521 X36 0.10779 -0.00001 0.00000 0.03232 0.03617 0.14396 Y36 6.93154 0.00000 0.00000 -0.01263 -0.01535 6.91619 Z36 -0.50014 0.00001 0.00000 0.01010 0.01592 -0.48422 X37 3.90553 -0.00003 0.00000 0.00411 0.00464 3.91017 Y37 -4.78603 0.00001 0.00000 -0.02301 -0.02584 -4.81188 Z37 -2.15477 0.00001 0.00000 0.02562 0.02463 -2.13014 X38 3.46090 0.00003 0.00000 0.00492 0.00684 3.46774 Y38 -2.95076 0.00001 0.00000 -0.02047 -0.02606 -2.97682 Z38 3.30135 -0.00005 0.00000 0.02089 0.02094 3.32229 X39 -0.58656 -0.00005 0.00000 0.01316 0.01315 -0.57341 Y39 -4.86034 -0.00003 0.00000 -0.01226 -0.01224 -4.87258 Z39 -5.33432 0.00011 0.00000 0.01285 0.01256 -5.32175 X40 6.24979 -0.00042 0.00000 -0.08089 -0.07923 6.17057 Y40 1.24368 0.00169 0.00000 0.05160 0.04962 1.29330 Z40 -4.81558 0.00030 0.00000 -0.03572 -0.03386 -4.84945 X41 7.27906 -0.00015 0.00000 -0.07722 -0.07480 7.20427 Y41 3.50357 -0.00031 0.00000 0.04392 0.04113 3.54470 Z41 -3.80214 0.00022 0.00000 -0.03128 -0.02841 -3.83055 X42 5.70222 0.00037 0.00000 -0.07477 -0.07195 5.63027 Y42 4.77201 -0.00032 0.00000 0.03707 0.03448 4.80648 Z42 -3.42054 0.00000 0.00000 -0.00567 -0.00187 -3.42241 X43 8.29531 -0.00052 0.00000 -0.06067 -0.05805 8.23726 Y43 3.15469 0.00015 0.00000 0.03529 0.03132 3.18601 Z43 -2.03461 -0.00058 0.00000 -0.04510 -0.04259 -2.07721 X44 8.55485 -0.00035 0.00000 -0.09291 -0.09047 8.46437 Y44 4.43300 -0.00037 0.00000 0.05315 0.05074 4.48374 Z44 -5.13349 0.00011 0.00000 -0.03956 -0.03640 -5.16989 X45 7.60690 0.00080 0.00000 -0.08047 -0.07916 7.52774 Y45 0.13518 -0.00065 0.00000 0.03847 0.03636 0.17154 Z45 -5.25415 -0.00013 0.00000 -0.01637 -0.01533 -5.26948 Item Value Threshold Converged? Maximum Force 0.001692 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.090474 0.001800 NO RMS Displacement 0.025667 0.001200 NO Predicted change in Energy=-3.530195D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914573 1.370986 0.992726 2 6 0 -2.274607 1.767886 0.464005 3 1 0 -2.186422 2.148772 -0.553906 4 1 0 -2.628450 2.590159 1.089490 5 6 0 -3.338620 0.669307 0.481901 6 1 0 -3.282166 0.114576 1.424373 7 6 0 -2.445882 -1.427556 -0.358506 8 1 0 -2.173544 -1.502018 0.698867 9 6 0 -1.149588 -1.335208 -1.113094 10 1 0 -1.070996 -0.589108 -1.890808 11 6 0 -0.006347 -2.182245 -0.855969 12 6 0 1.395537 -1.692386 -1.088751 13 1 0 1.465265 -1.163428 -2.043077 14 6 0 1.855629 -0.711782 -0.009269 15 1 0 2.900032 -0.477578 -0.188699 16 6 0 1.074215 0.590242 -0.022837 17 1 0 1.214842 0.990811 -1.032822 18 6 0 1.438871 1.652063 1.001761 19 1 0 2.301877 2.243529 0.711389 20 1 0 1.633161 1.199101 1.974296 21 6 0 0.154561 2.458640 1.093564 22 1 0 0.062351 3.037556 2.005012 23 8 0 -0.319442 0.354075 0.176075 24 1 0 -0.108146 -2.834736 0.004208 25 1 0 -1.026836 0.960692 2.002813 26 8 0 -3.175041 -0.254053 -0.600498 27 6 0 -3.279708 -2.644997 -0.736662 28 1 0 -2.742308 -3.572031 -0.547851 29 1 0 -4.180471 -2.630881 -0.126979 30 1 0 -3.557248 -2.603196 -1.788199 31 6 0 -4.728549 1.258514 0.336115 32 1 0 -5.474812 0.465772 0.324293 33 1 0 -4.944536 1.929543 1.166660 34 1 0 -4.805302 1.824571 -0.593323 35 8 0 -0.700963 -2.829758 -1.971295 36 17 0 0.076181 3.659889 -0.256238 37 1 0 2.069173 -2.546337 -1.127222 38 35 0 1.835048 -1.575264 1.758081 39 1 0 -0.303435 -2.578459 -2.816150 40 8 0 3.265325 0.684385 -2.566217 41 6 0 3.812333 1.875775 -2.027038 42 1 0 2.979409 2.543480 -1.811059 43 1 0 4.358971 1.685963 -1.099211 44 1 0 4.479154 2.372694 -2.735789 45 1 0 3.983508 0.090775 -2.788490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512206 0.000000 3 H 2.148167 1.090410 0.000000 4 H 2.105498 1.092048 1.758113 0.000000 5 C 2.574742 1.529483 2.142259 2.136159 0.000000 6 H 2.714844 2.161230 3.041743 2.582247 1.095065 7 C 3.464473 3.304045 3.591048 4.274582 2.429013 8 H 3.150478 3.279886 3.859777 4.135872 2.473688 9 C 3.437033 3.658156 3.677749 4.737817 3.369563 10 H 3.490158 3.542492 3.244606 4.627696 3.515036 11 C 4.107067 4.742454 4.858156 5.782393 4.585334 12 C 4.365020 5.277736 5.279298 6.267168 5.518767 13 H 4.615516 5.372589 5.150060 6.376590 5.728154 14 C 3.607760 4.840619 4.981724 5.676006 5.397117 15 H 4.400473 5.678470 5.736123 6.450495 6.378544 16 C 2.365631 3.583081 3.652780 4.352777 4.442311 17 H 2.963408 3.875641 3.624753 4.672581 4.809550 18 C 2.370187 3.754000 3.976125 4.175024 4.905149 19 H 3.344553 4.607780 4.664202 4.956938 5.860550 20 H 2.735686 4.227901 4.677916 4.569383 5.217905 21 C 1.528465 2.602756 2.879302 2.786120 3.972172 22 H 2.180954 3.073782 3.520650 2.877283 4.415322 23 O 1.433599 2.429904 2.690618 3.341543 3.050956 24 H 4.394950 5.107748 5.428266 6.079412 4.789830 25 H 1.096001 2.139258 3.048440 2.460587 2.782521 26 O 3.207621 2.456051 2.598674 3.353261 1.432111 27 C 4.971193 4.682453 4.920253 5.582635 3.531711 28 H 5.490665 5.455026 5.747750 6.377023 4.405102 29 H 5.285335 4.830189 5.196497 5.581023 3.459869 30 H 5.523712 5.081728 5.097435 6.009550 3.988789 31 C 3.871718 2.509512 2.836742 2.598320 1.516681 32 H 4.697020 3.457793 3.797003 3.633224 2.151647 33 H 4.072203 2.765570 3.258159 2.409693 2.153149 34 H 4.225998 2.743277 2.639164 2.855987 2.154506 35 O 5.145609 5.435565 5.385289 6.516065 5.021839 36 Cl 2.789370 3.102359 2.737052 3.204737 4.598836 37 H 5.361188 6.325579 6.362612 7.305140 6.494142 38 Br 4.102021 5.453490 5.948609 6.141708 5.782178 39 H 5.520792 5.790998 5.568672 6.882901 5.535113 40 O 5.532544 6.406798 5.992943 7.192548 7.273468 41 C 5.631823 6.577824 6.183018 7.190743 7.673752 42 H 4.939540 5.777729 5.331233 6.313751 6.977656 43 H 5.682049 6.815769 6.584354 7.377807 7.923788 44 H 6.633063 7.497850 7.017168 8.074533 8.623957 45 H 6.318840 7.249512 6.877264 8.062483 8.040132 6 7 8 9 10 6 H 0.000000 7 C 2.501240 0.000000 8 H 2.090163 1.094419 0.000000 9 C 3.617803 1.502766 2.087945 0.000000 10 H 4.046588 2.222893 2.958959 1.080594 0.000000 11 C 4.605034 2.601606 2.752629 1.445885 2.177718 12 C 5.609083 3.919170 3.996268 2.570181 2.818564 13 H 6.016196 4.266686 4.568789 2.780618 2.604928 14 C 5.397696 4.374619 4.166553 3.261659 3.481432 15 H 6.416558 5.432318 5.251516 4.241398 4.321884 16 C 4.615055 4.071273 3.930184 3.137088 3.079304 17 H 5.198911 4.438930 4.549077 3.317731 2.908150 18 C 4.983036 5.140592 4.805155 4.482914 4.437256 19 H 6.018498 6.096126 5.835981 5.296103 5.115812 20 H 5.063501 5.383297 4.838777 4.868100 5.044719 21 C 4.173147 4.896256 4.611146 4.578583 4.438156 22 H 4.479592 5.640450 5.226181 5.505674 5.441928 23 O 3.223870 2.825196 2.675086 2.281398 2.392997 24 H 4.559573 2.752585 2.554320 2.140455 3.092088 25 H 2.477300 3.645991 3.013330 3.872351 4.190956 26 O 2.060939 1.402620 2.061254 2.352469 2.490817 27 C 3.505043 1.523296 2.142602 2.528766 3.230656 28 H 4.215707 2.173130 2.482489 2.803503 3.673506 29 H 3.278899 2.123769 2.446244 3.440558 4.116888 30 H 4.216940 2.159001 3.051677 2.803638 3.201332 31 C 2.141244 3.592776 3.778913 4.651512 4.663752 32 H 2.478147 3.636664 3.861461 4.900732 5.041135 33 H 2.474670 4.454157 4.435407 5.500682 5.540399 34 H 3.052069 4.024715 4.434197 4.859898 4.631884 35 O 5.182883 2.758985 3.325831 1.780857 2.272425 36 Cl 5.164513 5.679204 5.711285 5.214184 4.694871 37 H 6.498302 4.714692 4.735594 3.439107 3.778157 38 Br 5.399333 4.777878 4.146819 4.148412 4.767808 39 H 5.840146 3.457552 4.124485 2.272014 2.324420 40 O 7.688896 6.477049 6.709875 5.067719 4.569643 41 C 8.083686 7.270574 7.393968 5.980499 5.471847 42 H 7.454859 6.878431 7.015605 5.707889 5.121059 43 H 8.199067 7.519884 7.487994 6.282666 5.940296 44 H 9.090881 8.249211 8.430222 6.932850 6.347473 45 H 8.398738 7.038977 7.253133 5.584717 5.178425 11 12 13 14 15 11 C 0.000000 12 C 1.503139 0.000000 13 H 2.147756 1.093342 0.000000 14 C 2.519150 1.529232 2.119610 0.000000 15 H 3.434847 2.132922 2.442880 1.085276 0.000000 16 C 3.090050 2.539648 2.703636 1.518571 2.121640 17 H 3.404536 2.689856 2.392504 2.087365 2.389263 18 C 4.499082 3.944294 4.147135 2.604540 2.843863 19 H 5.231824 4.421921 4.460310 3.074467 2.927861 20 H 4.704454 4.218936 4.663585 2.763240 3.015752 21 C 5.036306 4.851138 4.967478 3.763170 4.219382 22 H 5.952836 5.806988 6.000289 4.618518 5.022048 23 O 2.756096 2.954479 3.226862 2.429267 3.345104 24 H 1.084441 2.181877 3.075755 2.891977 3.826557 25 H 4.369449 4.739671 5.204967 3.892845 4.721402 26 O 3.718039 4.816366 4.943727 5.085932 6.093115 27 C 3.308060 4.784281 5.139702 5.535169 6.571693 28 H 3.084141 4.576833 5.073533 5.441702 6.445202 29 H 4.260987 5.735647 6.139966 6.334927 7.400949 30 H 3.695287 5.084180 5.231016 6.003439 6.983775 31 C 5.963143 6.945681 7.063264 6.881334 7.841217 32 H 6.189436 7.338667 7.511552 7.431908 8.443405 33 H 6.736730 7.642105 7.807332 7.389292 8.316758 34 H 6.257277 7.145966 7.095769 7.151377 8.052066 35 O 1.464826 2.543189 2.733926 3.856362 4.655917 36 Cl 5.873416 5.575000 5.327921 4.726408 5.009724 37 H 2.124600 1.088346 1.765200 2.158938 2.418866 38 Br 3.254600 2.882939 3.841244 1.967117 2.475693 39 H 2.021770 2.579834 2.393378 4.003077 4.645364 40 O 4.674008 3.365717 2.632167 3.236435 2.671365 41 C 5.693965 4.410562 3.840018 3.820410 3.122507 42 H 5.670927 4.579623 4.010939 3.886652 3.430036 43 H 5.837653 4.493917 4.169346 3.633713 2.763773 44 H 6.663400 5.361557 4.697609 4.881678 4.135860 45 H 4.981987 3.573006 2.910363 3.591105 2.873301 16 17 18 19 20 16 C 0.000000 17 H 1.095583 0.000000 18 C 1.519947 2.151040 0.000000 19 H 2.186229 2.406911 1.085784 0.000000 20 H 2.161405 3.043212 1.090297 1.770013 0.000000 21 C 2.362843 2.792890 1.519357 2.191642 2.132695 22 H 3.335474 3.840031 2.195657 2.705442 2.418327 23 O 1.427453 2.054482 2.336278 3.275349 2.785737 24 H 3.623422 4.178581 4.849715 5.665429 4.815105 25 H 2.941922 3.773739 2.749510 3.793912 2.670812 26 O 4.370664 4.583412 5.242967 6.160811 5.644469 27 C 5.471102 5.788591 6.614516 7.559671 6.801666 28 H 5.671508 6.059188 6.868385 7.800655 6.947637 29 H 6.164268 6.560991 7.155045 8.153745 7.272031 30 H 5.896185 6.021655 7.131081 8.004251 7.453468 31 C 5.852137 6.104879 6.215709 7.109007 6.569515 32 H 6.559402 6.846086 7.047359 7.986686 7.333728 33 H 6.279649 6.607335 6.391562 7.267486 6.667227 34 H 6.034711 6.093475 6.446995 7.238079 6.959719 35 O 4.317886 4.375818 5.788322 6.477042 6.103075 36 Cl 3.236245 3.003932 2.733286 2.810000 3.668099 37 H 3.470985 3.640084 4.749359 5.135899 4.882400 38 Br 2.905160 3.841684 3.338355 3.987063 2.790091 39 H 4.443106 4.269088 5.958976 6.517880 6.400683 40 O 3.358363 2.578696 4.123446 3.755245 4.852335 41 C 3.628595 2.918661 3.854477 3.148921 4.606230 42 H 3.262306 2.475910 3.328640 2.629024 4.236585 43 H 3.626128 3.220744 3.597529 2.796568 4.136849 44 H 4.704343 3.932610 4.871541 4.079247 5.626890 45 H 4.045032 3.399698 4.824811 4.439751 5.425555 21 22 23 24 25 21 C 0.000000 22 H 1.083690 0.000000 23 O 2.344282 3.269838 0.000000 24 H 5.410687 6.206134 3.200422 0.000000 25 H 2.113357 2.345143 2.050697 4.386762 0.000000 26 O 4.616795 5.301328 3.021147 4.053571 3.587146 27 C 6.418024 7.139855 4.311693 3.262467 5.057781 28 H 6.888765 7.620358 4.669974 2.790552 5.476706 29 H 6.795987 7.394464 4.889718 4.079533 5.232669 30 H 6.906828 7.701171 4.804916 3.893923 5.785850 31 C 5.085154 5.376145 4.503759 6.181664 4.070536 32 H 6.021058 6.332382 5.158709 6.308479 4.779840 33 H 5.126994 5.196098 4.985463 6.887692 4.121431 34 H 5.277108 5.649488 4.783018 6.643000 4.665084 35 O 6.171906 7.128747 3.859216 2.062539 5.501567 36 Cl 1.808621 2.345366 3.357353 6.502458 3.688580 37 H 5.800640 6.709552 3.976991 2.470633 5.628645 38 Br 4.420181 4.947882 3.296501 2.904883 3.831625 39 H 6.392808 7.410602 4.189681 2.838703 6.022566 40 O 5.120433 6.057441 4.525464 5.511044 6.274952 41 C 4.843262 5.627569 4.923499 6.456394 6.363539 42 H 4.052629 4.828638 4.429968 6.461687 5.753333 43 H 4.804410 5.470279 5.028701 6.450534 6.257434 44 H 5.776975 6.513477 5.964922 7.461114 7.400271 45 H 5.944574 6.858327 5.231955 5.753209 6.986908 26 27 28 29 30 26 O 0.000000 27 C 2.397104 0.000000 28 H 3.346492 1.088044 0.000000 29 H 2.623818 1.087790 1.769522 0.000000 30 H 2.659923 1.088350 1.772352 1.774493 0.000000 31 C 2.361882 4.299696 5.297236 3.955027 4.560423 32 H 2.581150 3.952340 4.952884 3.386477 4.190256 33 H 3.319947 5.226921 6.169008 4.801537 5.585829 34 H 2.641681 4.724936 5.777657 4.523156 4.752945 35 O 3.825494 2.865027 2.596970 3.943099 2.871100 36 Cl 5.099794 7.158518 7.767212 7.596682 7.401010 37 H 5.747503 5.364028 4.953592 6.329746 5.665398 38 Br 5.692933 5.790406 5.500599 6.391733 6.535259 39 H 4.307911 3.631376 3.475696 4.718664 3.412417 40 O 6.798752 7.567661 7.634300 8.507687 7.613212 41 C 7.442753 8.508789 8.650428 9.370437 8.627221 42 H 6.867963 8.200681 8.469547 8.992998 8.319657 43 H 7.795750 8.788519 8.853172 9.617819 9.029845 44 H 8.369346 9.453764 9.606057 10.335896 9.499534 45 H 7.493400 8.027998 7.979550 9.007864 8.069762 31 32 33 34 35 31 C 0.000000 32 H 1.088801 0.000000 33 H 1.089374 1.770141 0.000000 34 H 1.090947 1.771044 1.768600 0.000000 35 O 6.185431 6.238580 7.106730 6.356664 0.000000 36 Cl 5.403972 6.430624 5.497848 5.225982 6.757284 37 H 7.926366 8.251752 8.630614 8.163840 2.909715 38 Br 7.289245 7.723706 7.654816 7.821907 4.681170 39 H 6.651373 6.772951 7.597675 6.677906 0.966933 40 O 8.523800 9.208302 9.104208 8.386140 5.332407 41 C 8.883252 9.683384 9.321231 8.736234 6.520351 42 H 8.103957 8.963842 8.487204 7.912107 6.514791 43 H 9.210097 10.010920 9.578556 9.179272 6.837777 44 H 9.770352 10.586873 10.209379 9.544198 7.381298 45 H 9.328811 9.964430 9.936511 9.223231 5.580465 36 37 38 39 40 36 Cl 0.000000 37 H 6.576312 0.000000 38 Br 5.878599 3.053321 0.000000 39 H 6.753832 2.912522 5.148116 0.000000 40 O 4.935612 3.733504 5.084413 4.841970 0.000000 41 C 4.503069 4.837700 5.490578 6.115754 1.417513 42 H 3.477438 5.215592 5.568876 6.166161 2.026881 43 H 4.790541 4.812101 5.016961 6.547611 2.085984 44 H 5.214520 5.708971 6.540071 6.884296 2.086270 45 H 5.866693 3.657711 5.297440 5.050095 0.957896 41 42 43 44 45 41 C 0.000000 42 H 1.089146 0.000000 43 H 1.093483 1.773487 0.000000 44 H 1.092660 1.770177 1.778885 0.000000 45 H 1.948162 2.824774 2.353563 2.335721 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 0.860912 1.405656 -0.962384 2 6 0 2.188388 1.851965 -0.391962 3 1 0 2.058085 2.209278 0.629969 4 1 0 2.520736 2.700700 -0.993428 5 6 0 3.300331 0.801822 -0.402100 6 1 0 3.292041 0.263070 -1.355434 7 6 0 2.481144 -1.347826 0.377673 8 1 0 2.238742 -1.414190 -0.687497 9 6 0 1.163678 -1.326918 1.100276 10 1 0 1.032678 -0.599844 1.888873 11 6 0 0.065988 -2.218441 0.798869 12 6 0 -1.361649 -1.795256 1.004286 13 1 0 -1.478526 -1.288026 1.965772 14 6 0 -1.837942 -0.815611 -0.069023 15 1 0 -2.895864 -0.631043 0.087690 16 6 0 -1.115797 0.519057 -0.012239 17 1 0 -1.299152 0.893872 1.000774 18 6 0 -1.501754 1.582988 -1.026797 19 1 0 -2.397163 2.130294 -0.748184 20 1 0 -1.651481 1.140389 -2.011905 21 6 0 -0.252709 2.446907 -1.071248 22 1 0 -0.163725 3.046458 -1.969582 23 8 0 0.291498 0.348269 -0.179500 24 1 0 0.218050 -2.849431 -0.069889 25 1 0 1.016375 1.019881 -1.976400 26 8 0 3.151144 -0.148152 0.659141 27 6 0 3.358645 -2.534319 0.755372 28 1 0 2.867871 -3.480372 0.536366 29 1 0 4.272758 -2.469037 0.169349 30 1 0 3.607840 -2.500240 1.814261 31 6 0 4.658623 1.448776 -0.210236 32 1 0 5.438886 0.689570 -0.193381 33 1 0 4.865116 2.144252 -1.022893 34 1 0 4.687005 1.999981 0.730792 35 8 0 0.760794 -2.855732 1.919949 36 17 0 -0.261401 3.624696 0.301286 37 1 0 -1.997381 -2.678606 1.010256 38 35 0 -1.735069 -1.643766 -1.850350 39 1 0 0.331614 -2.638201 2.758665 40 8 0 -3.371438 0.468535 2.475356 41 6 0 -3.957335 1.644677 1.943608 42 1 0 -3.149828 2.352365 1.760989 43 1 0 -4.471768 1.448571 0.998830 44 1 0 -4.663003 2.098267 2.643748 45 1 0 -4.067807 -0.160210 2.668529 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2543685 0.2080344 0.1588284 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 2487.3656224681 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 = 2487.3212158143 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= 1.09D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.62D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003767 -0.002257 -0.000529 Ang= 0.51 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= 25631787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.42D-14 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 1690 71. Iteration 1 A^-1*A deviation from unit magnitude is 1.42D-14 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2420 172. Error on total polarization charges = 0.01634 SCF Done: E(RwB97XD) = -3883.72103125 A.U. after 10 cycles NFock= 10 Conv=0.60D-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 -0.000000876 -0.000036955 0.000015780 2 6 0.000025105 -0.000023271 -0.000005289 3 1 -0.000004621 0.000000382 0.000010152 4 1 0.000021512 -0.000033159 -0.000011385 5 6 0.000009812 0.000001530 -0.000013140 6 1 0.000008104 0.000004527 0.000008483 7 6 -0.000010530 -0.000015518 -0.000013509 8 1 0.000008014 -0.000006127 0.000013679 9 6 0.000045708 -0.000039530 0.000027159 10 1 0.000016452 -0.000010896 0.000005140 11 6 -0.000027247 0.000013493 -0.000012776 12 6 0.000008561 0.000000323 -0.000010139 13 1 0.000004219 -0.000003298 0.000030595 14 6 -0.000021680 0.000003612 -0.000042674 15 1 0.000004279 0.000027122 0.000000185 16 6 0.000000911 -0.000018902 -0.000026243 17 1 -0.000053732 -0.000031457 0.000084779 18 6 0.000012882 0.000003481 -0.000017441 19 1 0.000019550 -0.000019780 0.000007686 20 1 0.000006503 -0.000007898 0.000013042 21 6 0.000005830 -0.000017231 0.000010830 22 1 0.000006044 -0.000000514 0.000010685 23 8 0.000026276 0.000051044 0.000012314 24 1 -0.000008137 0.000009698 -0.000007408 25 1 0.000011823 0.000011001 -0.000036243 26 8 -0.000004009 0.000017731 0.000027659 27 6 0.000016760 0.000006872 0.000009211 28 1 0.000005822 -0.000004625 0.000000705 29 1 -0.000015076 -0.000000110 0.000010229 30 1 -0.000002738 0.000002018 -0.000025911 31 6 -0.000008369 -0.000011188 0.000008426 32 1 0.000011534 0.000024194 -0.000003089 33 1 0.000011193 0.000001409 -0.000006025 34 1 0.000006318 0.000008217 -0.000021449 35 8 0.000005142 0.000029155 0.000001476 36 17 0.000010885 -0.000002553 0.000011309 37 1 -0.000000092 0.000006228 0.000002564 38 35 0.000029869 -0.000001867 -0.000033713 39 1 -0.000002988 -0.000006143 0.000026793 40 8 0.000733814 -0.000849920 -0.000408111 41 6 0.000172333 0.000317209 -0.000075915 42 1 0.000029143 0.000037246 -0.000029912 43 1 -0.000067828 0.000055490 -0.000001651 44 1 -0.000220151 -0.000106323 0.000233086 45 1 -0.000826325 0.000615284 0.000220058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849920 RMS 0.000145093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 21 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 6 7 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02927 0.00014 0.00024 0.00043 0.00075 Eigenvalues --- 0.00080 0.00110 0.00130 0.00163 0.00194 Eigenvalues --- 0.00229 0.00275 0.00288 0.00318 0.00460 Eigenvalues --- 0.00522 0.00710 0.00776 0.00961 0.01065 Eigenvalues --- 0.01156 0.01193 0.01514 0.01614 0.01891 Eigenvalues --- 0.02004 0.02049 0.02276 0.02543 0.02626 Eigenvalues --- 0.02819 0.03297 0.03493 0.03629 0.03941 Eigenvalues --- 0.04227 0.04629 0.04942 0.04979 0.05022 Eigenvalues --- 0.05232 0.05297 0.05515 0.05745 0.05921 Eigenvalues --- 0.06052 0.06227 0.06296 0.06458 0.06793 Eigenvalues --- 0.07076 0.07277 0.07667 0.08286 0.08797 Eigenvalues --- 0.09356 0.09438 0.09531 0.09667 0.09780 Eigenvalues --- 0.09999 0.10718 0.11244 0.11420 0.11626 Eigenvalues --- 0.12649 0.13119 0.13168 0.13374 0.13664 Eigenvalues --- 0.13945 0.14828 0.15493 0.16158 0.16822 Eigenvalues --- 0.17683 0.18395 0.18787 0.19058 0.19311 Eigenvalues --- 0.20867 0.21982 0.24347 0.25142 0.25780 Eigenvalues --- 0.28013 0.31267 0.32780 0.34837 0.36133 Eigenvalues --- 0.37259 0.40156 0.43374 0.45853 0.48295 Eigenvalues --- 0.51206 0.52385 0.56118 0.59090 0.60535 Eigenvalues --- 0.63162 0.65615 0.67505 0.69657 0.72569 Eigenvalues --- 0.73164 0.74187 0.74900 0.76778 0.77566 Eigenvalues --- 0.80362 0.81788 0.82471 0.83433 0.84741 Eigenvalues --- 0.85078 0.86452 0.86804 0.87159 0.87785 Eigenvalues --- 0.88735 0.89182 0.89867 0.92572 0.93311 Eigenvalues --- 0.94313 1.07380 1.11114 1.15330 Eigenvectors required to have negative eigenvalues: Y9 Z9 Y35 X35 X39 1 0.43568 0.41522 -0.38419 0.37799 0.18725 Z11 Y7 Z8 X27 Z7 1 -0.17819 0.13694 0.13517 0.11174 0.11112 RFO step: Lambda0=1.169712032D-08 Lambda=-2.94674148D-05. Linear search not attempted -- option 19 set. TrRot= 0.003223 -0.003397 0.002208 -1.100018 0.000543 1.099681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.72829 0.00000 0.00000 0.00572 0.01028 -1.71802 Y1 2.59079 -0.00004 0.00000 -0.00343 -0.00716 2.58363 Z1 1.87598 0.00002 0.00000 0.00963 0.01352 1.88950 X2 -4.29838 0.00003 0.00000 0.01682 0.02138 -4.27701 Y2 3.34082 -0.00002 0.00000 0.00206 -0.00031 3.34051 Z2 0.87684 -0.00001 0.00000 -0.01398 -0.00910 0.86774 X3 -4.13174 0.00000 0.00000 0.03433 0.03865 -4.09309 Y3 4.06059 0.00000 0.00000 -0.00782 -0.00932 4.05127 Z3 -1.04673 0.00001 0.00000 -0.01606 -0.01087 -1.05761 X4 -4.96705 0.00002 0.00000 0.01501 0.02038 -4.94667 Y4 4.89469 -0.00003 0.00000 0.01077 0.00805 4.90274 Z4 2.05884 -0.00001 0.00000 -0.02679 -0.02099 2.03785 X5 -6.30908 0.00001 0.00000 0.00650 0.01037 -6.29871 Y5 1.26481 0.00000 0.00000 0.01181 0.01010 1.27491 Z5 0.91066 -0.00001 0.00000 -0.01935 -0.01497 0.89569 X6 -6.20239 0.00001 0.00000 -0.00933 -0.00537 -6.20776 Y6 0.21652 0.00000 0.00000 0.01659 0.01399 0.23050 Z6 2.69168 0.00001 0.00000 -0.01554 -0.01169 2.67999 X7 -4.62205 -0.00001 0.00000 0.00385 0.00600 -4.61605 Y7 -2.69769 -0.00002 0.00000 0.00346 0.00195 -2.69574 Z7 -0.67748 -0.00001 0.00000 -0.00340 -0.00136 -0.67884 X8 -4.10740 0.00001 0.00000 -0.00588 -0.00328 -4.11069 Y8 -2.83840 -0.00001 0.00000 0.00452 0.00187 -2.83654 Z8 1.32067 0.00001 0.00000 -0.00083 0.00102 1.32168 X9 -2.17241 0.00005 0.00000 0.01076 0.01262 -2.15979 Y9 -2.52318 -0.00004 0.00000 -0.00065 -0.00230 -2.52548 Z9 -2.10344 0.00003 0.00000 0.00774 0.00926 -2.09418 X10 -2.02389 0.00002 0.00000 0.02017 0.02214 -2.00175 Y10 -1.11325 -0.00001 0.00000 0.00233 0.00133 -1.11192 Z10 -3.57311 0.00001 0.00000 0.01135 0.01352 -3.55959 X11 -0.01199 -0.00003 0.00000 0.00554 0.00698 -0.00502 Y11 -4.12384 0.00001 0.00000 -0.00677 -0.00939 -4.13323 Z11 -1.61755 -0.00001 0.00000 0.01169 0.01190 -1.60564 X12 2.63718 0.00001 0.00000 0.00828 0.00992 2.64710 Y12 -3.19815 0.00000 0.00000 -0.01209 -0.01539 -3.21354 Z12 -2.05744 -0.00001 0.00000 0.01605 0.01606 -2.04138 X13 2.76895 0.00000 0.00000 0.01331 0.01485 2.78380 Y13 -2.19856 0.00000 0.00000 -0.01142 -0.01389 -2.21245 Z13 -3.86086 0.00003 0.00000 0.01670 0.01715 -3.84371 X14 3.50663 -0.00002 0.00000 0.00894 0.01170 3.51833 Y14 -1.34507 0.00000 0.00000 -0.01396 -0.01854 -1.36361 Z14 -0.01752 -0.00004 0.00000 0.01716 0.01784 0.00033 X15 5.48027 0.00000 0.00000 0.00796 0.01079 5.49106 Y15 -0.90249 0.00003 0.00000 -0.01073 -0.01581 -0.91830 Z15 -0.35659 0.00000 0.00000 0.01540 0.01582 -0.34077 X16 2.02997 0.00000 0.00000 0.00658 0.01017 2.04014 Y16 1.11540 -0.00002 0.00000 -0.01593 -0.02000 1.09540 Z16 -0.04316 -0.00003 0.00000 0.02323 0.02547 -0.01769 X17 2.29572 -0.00005 0.00000 -0.00013 0.00325 2.29897 Y17 1.87236 -0.00003 0.00000 -0.01413 -0.01736 1.85500 Z17 -1.95175 0.00008 0.00000 0.02365 0.02619 -1.92556 X18 2.71907 0.00001 0.00000 0.00882 0.01356 2.73263 Y18 3.12195 0.00000 0.00000 -0.01640 -0.02164 3.10030 Z18 1.89305 -0.00002 0.00000 0.02220 0.02524 1.91829 X19 4.34992 0.00002 0.00000 0.01345 0.01843 4.36834 Y19 4.23966 -0.00002 0.00000 -0.02166 -0.02719 4.21247 Z19 1.34433 0.00001 0.00000 0.02504 0.02821 1.37254 X20 3.08623 0.00001 0.00000 0.00129 0.00620 3.09243 Y20 2.26597 -0.00001 0.00000 -0.01614 -0.02240 2.24357 Z20 3.73088 0.00001 0.00000 0.02390 0.02644 3.75732 X21 0.29208 0.00001 0.00000 0.01265 0.01795 0.31002 Y21 4.64616 -0.00002 0.00000 -0.00944 -0.01395 4.63220 Z21 2.06654 0.00001 0.00000 0.01284 0.01721 2.08375 X22 0.11783 0.00001 0.00000 0.01040 0.01649 0.13432 Y22 5.74015 0.00000 0.00000 -0.00645 -0.01173 5.72842 Z22 3.78892 0.00001 0.00000 0.01067 0.01562 3.80454 X23 -0.60366 0.00003 0.00000 0.00881 0.01234 -0.59132 Y23 0.66911 0.00005 0.00000 -0.01848 -0.02186 0.64725 Z23 0.33273 0.00001 0.00000 0.03095 0.03362 0.36635 X24 -0.20437 -0.00001 0.00000 -0.00045 0.00097 -0.20339 Y24 -5.35687 0.00001 0.00000 -0.00829 -0.01162 -5.36850 Z24 0.00795 -0.00001 0.00000 0.00990 0.00956 0.01751 X25 -1.94044 0.00001 0.00000 -0.01191 -0.00714 -1.94757 Y25 1.81545 0.00001 0.00000 0.00813 0.00355 1.81900 Z25 3.78477 -0.00004 0.00000 0.01180 0.01537 3.80014 X26 -5.99996 0.00000 0.00000 0.00814 0.01092 -5.98904 Y26 -0.48009 0.00002 0.00000 0.00438 0.00355 -0.47654 Z26 -1.13478 0.00003 0.00000 -0.01241 -0.00895 -1.14373 X27 -6.19775 0.00002 0.00000 0.00409 0.00529 -6.19246 Y27 -4.99832 0.00001 0.00000 0.00516 0.00453 -4.99379 Z27 -1.39209 0.00001 0.00000 -0.00918 -0.00786 -1.39995 X28 -5.18221 0.00001 0.00000 0.00008 0.00078 -5.18143 Y28 -6.75016 0.00000 0.00000 0.00393 0.00278 -6.74738 Z28 -1.03529 0.00000 0.00000 -0.00349 -0.00327 -1.03856 X29 -7.89995 -0.00002 0.00000 -0.00126 0.00023 -7.89971 Y29 -4.97164 0.00000 0.00000 0.00810 0.00749 -4.96416 Z29 -0.23996 0.00001 0.00000 -0.01714 -0.01539 -0.25534 X30 -6.72222 0.00000 0.00000 0.01346 0.01420 -6.70803 Y30 -4.91933 0.00000 0.00000 0.00477 0.00527 -4.91406 Z30 -3.37921 -0.00003 0.00000 -0.01170 -0.01021 -3.38942 X31 -8.93566 -0.00001 0.00000 0.01406 0.01824 -8.91742 Y31 2.37825 -0.00001 0.00000 0.02501 0.02432 2.40257 Z31 0.63516 0.00001 0.00000 -0.03876 -0.03319 0.60198 X32 -10.34590 0.00001 0.00000 0.00573 0.00940 -10.33649 Y32 0.88018 0.00002 0.00000 0.03298 0.03279 0.91297 Z32 0.61282 0.00000 0.00000 -0.04191 -0.03671 0.57611 X33 -9.34382 0.00001 0.00000 0.01196 0.01696 -9.32686 Y33 3.64631 0.00000 0.00000 0.03287 0.03156 3.67787 Z33 2.20467 -0.00001 0.00000 -0.04584 -0.03955 2.16512 X34 -9.08070 0.00001 0.00000 0.03068 0.03478 -9.04592 Y34 3.44794 0.00001 0.00000 0.01949 0.01970 3.46764 Z34 -1.12122 -0.00002 0.00000 -0.04351 -0.03739 -1.15861 X35 -1.32463 0.00001 0.00000 0.00714 0.00764 -1.31698 Y35 -5.34747 0.00003 0.00000 -0.00024 -0.00140 -5.34886 Z35 -3.72521 0.00000 0.00000 0.00685 0.00679 -3.71842 X36 0.14396 0.00001 0.00000 0.02934 0.03477 0.17873 Y36 6.91619 0.00000 0.00000 -0.01121 -0.01444 6.90175 Z36 -0.48422 0.00001 0.00000 0.00990 0.01541 -0.46881 X37 3.91017 0.00000 0.00000 0.00524 0.00631 3.91648 Y37 -4.81188 0.00001 0.00000 -0.01455 -0.01825 -4.83012 Z37 -2.13014 0.00000 0.00000 0.01755 0.01646 -2.11368 X38 3.46774 0.00003 0.00000 0.01637 0.01941 3.48715 Y38 -2.97682 0.00000 0.00000 -0.01824 -0.02443 -3.00124 Z38 3.32229 -0.00003 0.00000 0.01462 0.01452 3.33681 X39 -0.57341 0.00000 0.00000 0.01385 0.01412 -0.55929 Y39 -4.87258 -0.00001 0.00000 -0.00237 -0.00301 -4.87559 Z39 -5.32175 0.00003 0.00000 0.00931 0.00929 -5.31246 X40 6.17057 0.00073 0.00000 -0.05841 -0.05595 6.11462 Y40 1.29330 -0.00085 0.00000 0.01498 0.01189 1.30519 Z40 -4.84945 -0.00041 0.00000 -0.02738 -0.02605 -4.87550 X41 7.20427 0.00017 0.00000 -0.09042 -0.08694 7.11732 Y41 3.54470 0.00032 0.00000 0.02860 0.02468 3.56938 Z41 -3.83055 -0.00008 0.00000 -0.02631 -0.02413 -3.85467 X42 5.63027 0.00003 0.00000 -0.10765 -0.10366 5.52661 Y42 4.80648 0.00004 0.00000 0.01157 0.00799 4.81447 Z42 -3.42241 -0.00003 0.00000 -0.03872 -0.03554 -3.45794 X43 8.23726 -0.00007 0.00000 -0.09766 -0.09386 8.14340 Y43 3.18601 0.00006 0.00000 0.04394 0.03882 3.22483 Z43 -2.07721 0.00000 0.00000 -0.01846 -0.01670 -2.09390 X44 8.46437 -0.00022 0.00000 -0.09216 -0.08869 8.37568 Y44 4.48374 -0.00011 0.00000 0.03934 0.03564 4.51938 Z44 -5.16989 0.00023 0.00000 -0.02042 -0.01808 -5.18798 X45 7.52774 -0.00083 0.00000 -0.04554 -0.04356 7.48418 Y45 0.17154 0.00062 0.00000 0.03290 0.02955 0.20109 Z45 -5.26948 0.00022 0.00000 -0.01995 -0.01949 -5.28897 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.103662 0.001800 NO RMS Displacement 0.024614 0.001200 NO Predicted change in Energy=-1.644778D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909135 1.367196 0.999880 2 6 0 -2.263295 1.767722 0.459189 3 1 0 -2.165969 2.143838 -0.559661 4 1 0 -2.617665 2.594420 1.078382 5 6 0 -3.333132 0.674654 0.473979 6 1 0 -3.285006 0.121978 1.418188 7 6 0 -2.442709 -1.426523 -0.359227 8 1 0 -2.175281 -1.501030 0.699405 9 6 0 -1.142912 -1.336427 -1.108192 10 1 0 -1.059280 -0.588403 -1.883655 11 6 0 -0.002654 -2.187212 -0.849670 12 6 0 1.400785 -1.700530 -1.080254 13 1 0 1.473121 -1.170777 -2.034003 14 6 0 1.861822 -0.721593 0.000174 15 1 0 2.905743 -0.485943 -0.180329 16 6 0 1.079595 0.579658 -0.009359 17 1 0 1.216560 0.981624 -1.018963 18 6 0 1.446045 1.640609 1.015116 19 1 0 2.311628 2.229141 0.726317 20 1 0 1.636442 1.187248 1.988288 21 6 0 0.164057 2.451257 1.102673 22 1 0 0.071078 3.031348 2.013278 23 8 0 -0.312911 0.342509 0.193865 24 1 0 -0.107631 -2.840886 0.009268 25 1 0 -1.030612 0.962573 2.010946 26 8 0 -3.169264 -0.252174 -0.605236 27 6 0 -3.276909 -2.642601 -0.740821 28 1 0 -2.741895 -3.570557 -0.549580 29 1 0 -4.180349 -2.626919 -0.135122 30 1 0 -3.549736 -2.600408 -1.793603 31 6 0 -4.718896 1.271386 0.318552 32 1 0 -5.469837 0.483122 0.304866 33 1 0 -4.935562 1.946246 1.145732 34 1 0 -4.786895 1.834994 -0.613110 35 8 0 -0.696917 -2.830497 -1.967702 36 17 0 0.094579 3.652247 -0.248085 37 1 0 2.072515 -2.555992 -1.118513 38 35 0 1.845319 -1.588190 1.765765 39 1 0 -0.295964 -2.580053 -2.811232 40 8 0 3.235720 0.690676 -2.580002 41 6 0 3.766324 1.888833 -2.039804 42 1 0 2.924554 2.547707 -1.829864 43 1 0 4.309301 1.706505 -1.108046 44 1 0 4.432220 2.391551 -2.745359 45 1 0 3.960459 0.106412 -2.798801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512123 0.000000 3 H 2.148248 1.090409 0.000000 4 H 2.105069 1.091974 1.757907 0.000000 5 C 2.575256 1.529564 2.142238 2.136047 0.000000 6 H 2.714832 2.161491 3.041719 2.583366 1.095125 7 C 3.464662 3.302301 3.586676 4.273793 2.429409 8 H 3.149624 3.278748 3.856216 4.136670 2.474881 9 C 3.436306 3.653448 3.668758 4.733662 3.368201 10 H 3.487361 3.534105 3.231542 4.618722 3.510578 11 C 4.108084 4.739737 4.849952 5.780975 4.586328 12 C 4.367337 5.274859 5.269908 6.265321 5.519702 13 H 4.617455 5.367642 5.138417 6.371669 5.726749 14 C 3.611184 4.839831 4.974657 5.676643 5.400143 15 H 4.402308 5.675116 5.725549 6.448335 6.379551 16 C 2.365127 3.578539 3.644609 4.348813 4.440135 17 H 2.956852 3.861641 3.605995 4.658459 4.798208 18 C 2.371046 3.752920 3.972380 4.174625 4.905755 19 H 3.345310 4.605885 4.659387 4.955331 5.860325 20 H 2.736657 4.228834 4.676049 4.572251 5.220397 21 C 1.528887 2.602562 2.878695 2.785510 3.972645 22 H 2.181099 3.075912 3.523076 2.879978 4.417249 23 O 1.433571 2.430149 2.691916 3.341461 3.051314 24 H 4.396780 5.107698 5.422907 6.081597 4.793624 25 H 1.095779 2.139093 3.048350 2.459946 2.783301 26 O 3.210442 2.456371 2.597990 3.352898 1.431980 27 C 4.971404 4.681707 4.917012 5.583053 3.533140 28 H 5.490104 5.453796 5.743354 6.377510 4.406705 29 H 5.286021 4.831270 5.195968 5.583632 3.462537 30 H 5.524328 5.080410 5.093653 6.008602 3.989346 31 C 3.871391 2.509204 2.837229 2.596716 1.516769 32 H 4.697300 3.457734 3.797490 3.631913 2.151928 33 H 4.070465 2.764819 3.258536 2.407761 2.153133 34 H 4.225824 2.742792 2.639601 2.853670 2.154432 35 O 5.145114 5.430189 5.374449 6.511345 5.019712 36 Cl 2.790397 3.100200 2.735407 3.199184 4.597460 37 H 5.363695 6.323202 6.353382 7.304168 6.495700 38 Br 4.111922 5.463514 5.951980 6.155074 5.797027 39 H 5.520989 5.785256 5.557125 6.877103 5.532641 40 O 5.518428 6.374627 5.947411 7.160316 7.244092 41 C 5.601045 6.528088 6.119473 7.139765 7.628605 42 H 4.908994 5.723802 5.262124 6.259094 6.926373 43 H 5.638311 6.757143 6.513149 7.317903 7.872376 44 H 6.603498 7.449041 6.955195 8.022657 8.579776 45 H 6.303372 7.218696 6.833592 8.030843 8.014391 6 7 8 9 10 6 H 0.000000 7 C 2.503303 0.000000 8 H 2.093393 1.094427 0.000000 9 C 3.619131 1.502843 2.088130 0.000000 10 H 4.044832 2.222657 2.958133 1.080684 0.000000 11 C 4.609704 2.602508 2.755138 1.445979 2.177561 12 C 5.614302 3.920128 3.999405 2.569776 2.816771 13 H 6.019020 4.266615 4.570714 2.779963 2.602848 14 C 5.404832 4.376651 4.170689 3.261123 3.478417 15 H 6.422631 5.433473 5.255582 4.239795 4.316622 16 C 4.614878 4.068635 3.927573 3.133425 3.074433 17 H 5.190645 4.429974 4.541029 3.308841 2.896916 18 C 4.985133 5.139895 4.804537 4.480388 4.432609 19 H 6.020060 6.094752 5.835002 5.292688 5.110140 20 H 5.067589 5.383502 4.839142 4.866409 5.041011 21 C 4.173862 4.895872 4.610391 4.576314 4.433311 22 H 4.481279 5.640967 5.226360 5.504072 5.437499 23 O 3.221948 2.823371 2.668826 2.281026 2.395778 24 H 4.567201 2.754777 2.558648 2.141009 3.092325 25 H 2.477953 3.649591 3.016579 3.876472 4.192167 26 O 2.060979 1.402676 2.061488 2.352589 2.489867 27 C 3.507746 1.523269 2.142666 2.528833 3.231668 28 H 4.219229 2.173161 2.482732 2.803593 3.674805 29 H 3.281897 2.123809 2.446294 3.440677 4.117522 30 H 4.218658 2.158924 3.051696 2.803611 3.202912 31 C 2.141584 3.594319 3.781708 4.650156 4.658468 32 H 2.478588 3.640229 3.866086 4.902017 5.038929 33 H 2.475182 4.455871 4.438702 5.499119 5.534185 34 H 3.052257 4.024570 4.435345 4.856092 4.624095 35 O 5.184550 2.757920 3.326635 1.780424 2.272742 36 Cl 5.163415 5.678388 5.710190 5.211338 4.689307 37 H 6.504567 4.715873 4.739360 3.438955 3.776901 38 Br 5.419014 4.788414 4.160522 4.153617 4.770171 39 H 5.841518 3.457090 4.125614 2.272503 2.325880 40 O 7.669994 6.454372 6.696045 5.044580 4.535191 41 C 8.049891 7.236575 7.368658 5.947336 5.426558 42 H 7.415702 6.838478 6.985542 5.670237 5.070405 43 H 8.158804 7.481058 7.456874 6.243882 5.889807 44 H 9.057685 8.218027 8.407001 6.903639 6.307078 45 H 8.383317 7.021537 7.243524 5.566358 5.149567 11 12 13 14 15 11 C 0.000000 12 C 1.503220 0.000000 13 H 2.147952 1.093393 0.000000 14 C 2.519235 1.529116 2.119134 0.000000 15 H 3.435274 2.133069 2.440801 1.085304 0.000000 16 C 3.087549 2.539535 2.705193 1.518297 2.121215 17 H 3.399510 2.689172 2.393524 2.087092 2.389644 18 C 4.497596 3.944089 4.147499 2.604415 2.842892 19 H 5.229131 4.419915 4.458912 3.071879 2.923468 20 H 4.704001 4.220278 4.665381 2.765333 3.018873 21 C 5.035358 4.850980 4.967043 3.763627 4.217829 22 H 5.952754 5.807644 6.000338 4.619948 5.021810 23 O 2.754036 2.955359 3.231615 2.428846 3.344561 24 H 1.084474 2.182382 3.076199 2.893135 3.829116 25 H 4.377324 4.749666 5.213585 3.904586 4.732312 26 O 3.719078 4.817544 4.943374 5.089077 6.094334 27 C 3.307563 4.783674 5.138227 5.535874 6.571949 28 H 3.083365 4.576070 5.072358 5.441786 6.445697 29 H 4.261109 5.735898 6.139041 6.336907 7.402602 30 H 3.693714 5.081959 5.227880 6.002711 6.981892 31 C 5.964024 6.945462 7.059727 6.883253 7.840422 32 H 6.193038 7.341141 7.510682 7.436222 8.445404 33 H 6.738003 7.642204 7.803702 7.391488 8.316252 34 H 6.254843 7.141817 7.088116 7.149663 8.046784 35 O 1.464859 2.542586 2.732789 3.855795 4.655190 36 Cl 5.871171 5.572335 5.324607 4.723904 5.003185 37 H 2.124759 1.088346 1.765280 2.158905 2.420652 38 Br 3.257965 2.882717 3.840703 1.966869 2.475223 39 H 2.021900 2.578527 2.391611 4.001738 4.643045 40 O 4.665121 3.366615 2.621045 3.246446 2.692907 41 C 5.677655 4.404548 3.823615 3.821383 3.136529 42 H 5.652326 4.575074 3.996930 3.894453 3.453166 43 H 5.815561 4.479746 4.144884 3.621321 2.763596 44 H 6.650325 5.357920 4.685347 4.882271 4.146020 45 H 4.976555 3.573567 2.898790 3.595016 2.884390 16 17 18 19 20 16 C 0.000000 17 H 1.095279 0.000000 18 C 1.519688 2.150442 0.000000 19 H 2.186302 2.408625 1.085821 0.000000 20 H 2.160980 3.043376 1.090344 1.770307 0.000000 21 C 2.361717 2.787279 1.519312 2.191583 2.133060 22 H 3.334508 3.835099 2.195681 2.705525 2.419027 23 O 1.427099 2.053948 2.335261 3.275834 2.780920 24 H 3.620770 4.174006 4.848654 5.663228 4.814995 25 H 2.946392 3.772332 2.754131 3.798030 2.676596 26 O 4.370334 4.574809 5.244926 6.161991 5.647399 27 C 5.467826 5.779588 6.613282 7.557652 6.801235 28 H 5.667443 6.050789 6.866103 7.797596 6.946029 29 H 6.161571 6.552052 7.154799 8.152862 7.272674 30 H 5.892966 6.012371 7.129723 8.001883 7.452884 31 C 5.848804 6.091186 6.215145 7.107168 6.571561 32 H 6.557676 6.834393 7.047954 7.986075 7.336818 33 H 6.275660 6.592800 6.390257 7.264826 6.669124 34 H 6.029601 6.077370 6.445032 7.234531 6.960323 35 O 4.315120 4.369641 5.786214 6.473717 6.102188 36 Cl 3.235437 2.997553 2.732915 2.808914 3.668096 37 H 3.471082 3.641057 4.749347 5.134011 4.884078 38 Br 2.904645 3.841092 3.338867 3.983705 2.792168 39 H 4.441444 4.264445 5.957308 6.514762 6.400167 40 O 3.356994 2.568754 4.126764 3.761990 4.865547 41 C 3.613193 2.892480 3.844197 3.143784 4.610222 42 H 3.254432 2.455080 3.332075 2.647872 4.253042 43 H 3.592756 3.177803 3.565164 2.762016 4.123237 44 H 4.691348 3.912647 4.860280 4.071342 5.627977 45 H 4.037862 3.385676 4.818922 4.432954 5.430054 21 22 23 24 25 21 C 0.000000 22 H 1.083675 0.000000 23 O 2.345261 3.269184 0.000000 24 H 5.410742 6.207344 3.195344 0.000000 25 H 2.113852 2.343833 2.049721 4.396011 0.000000 26 O 4.619148 5.304521 3.025056 4.056186 3.590801 27 C 6.417640 7.140572 4.309270 3.262863 5.061161 28 H 6.887434 7.620119 4.665272 2.789996 5.480334 29 H 6.796607 7.396366 4.887004 4.080889 5.235542 30 H 6.906519 7.701903 4.804979 3.893104 5.789250 31 C 5.084307 5.377119 4.504560 6.186291 4.069767 32 H 6.020865 6.333550 5.160037 6.315826 4.779885 33 H 5.124745 5.195818 4.984669 6.893265 4.118840 34 H 5.275947 5.650582 4.784898 6.644300 4.664381 35 O 6.169717 7.127358 3.858471 2.062953 5.507120 36 Cl 1.808799 2.345171 3.363887 6.501377 3.688309 37 H 5.800725 6.710605 3.976669 2.471051 5.639433 38 Br 4.425320 4.954727 3.294909 2.910076 3.851945 39 H 6.390958 7.409347 4.191928 2.838789 6.028540 40 O 5.108508 6.049126 4.517559 5.509469 6.273142 41 C 4.813295 5.602469 4.901077 6.447983 6.346426 42 H 4.028575 4.811026 4.409031 6.450852 5.736533 43 H 4.756572 5.427744 4.992023 6.437115 6.228660 44 H 5.747010 6.486410 5.945913 7.454973 7.382882 45 H 5.927265 6.843876 5.222402 5.755101 6.984087 26 27 28 29 30 26 O 0.000000 27 C 2.396687 0.000000 28 H 3.346253 1.088079 0.000000 29 H 2.623493 1.087805 1.769570 0.000000 30 H 2.659169 1.088377 1.772396 1.774524 0.000000 31 C 2.361351 4.303590 5.301566 3.961393 4.562776 32 H 2.581004 3.958855 4.960248 3.395398 4.195059 33 H 3.319450 5.231417 6.174251 4.808822 5.588584 34 H 2.640656 4.727073 5.779797 4.528249 4.753622 35 O 3.823161 2.863023 2.596284 3.941331 2.867372 36 Cl 5.101444 7.157851 7.765655 7.597085 7.400362 37 H 5.748676 5.363440 4.952935 6.330118 5.662810 38 Br 5.705491 5.799308 5.507553 6.403202 6.542194 39 H 4.305960 3.629952 3.475449 4.717225 3.409254 40 O 6.768492 7.543716 7.616600 8.484218 7.582352 41 C 7.398938 8.475163 8.624537 9.336458 8.587120 42 H 6.817159 8.159868 8.436879 8.951455 8.271688 43 H 7.747140 8.752152 8.824887 9.581195 8.987989 44 H 8.327783 9.422926 9.583116 10.304112 9.462406 45 H 7.468150 8.010734 7.968730 8.991054 8.046138 31 32 33 34 35 31 C 0.000000 32 H 1.088788 0.000000 33 H 1.089315 1.770095 0.000000 34 H 1.090997 1.771059 1.768617 0.000000 35 O 6.182937 6.239022 7.104706 6.350562 0.000000 36 Cl 5.399918 6.427428 5.491401 5.221535 6.753482 37 H 7.926994 8.255258 8.631922 8.160128 2.909678 38 Br 7.304828 7.741838 7.671833 7.833485 4.684556 39 H 6.647665 6.772154 7.594130 6.670295 0.966969 40 O 8.486151 9.173454 9.067932 8.339093 5.314057 41 C 8.828479 9.632246 9.266809 8.671557 6.495984 42 H 8.041580 8.904234 8.425992 7.839317 6.485301 43 H 9.150566 9.956130 9.518638 9.110557 6.810699 44 H 9.715207 10.535497 10.153533 9.478835 7.360882 45 H 9.295497 9.935046 9.903713 9.180493 5.568422 36 37 38 39 40 36 Cl 0.000000 37 H 6.573592 0.000000 38 Br 5.880720 3.050790 0.000000 39 H 6.750097 2.911282 5.149542 0.000000 40 O 4.906680 3.745644 5.100209 4.819120 0.000000 41 C 4.449899 4.845022 5.501119 6.088368 1.417369 42 H 3.425025 5.223000 5.585601 6.134226 2.026843 43 H 4.721158 4.813751 5.018467 6.517966 2.085939 44 H 5.161479 5.717781 6.548331 6.861261 2.086129 45 H 5.833021 3.670981 5.308556 5.033328 0.956287 41 42 43 44 45 41 C 0.000000 42 H 1.089388 0.000000 43 H 1.093728 1.773744 0.000000 44 H 1.092680 1.770755 1.779098 0.000000 45 H 1.946995 2.823448 2.353857 2.333940 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 0.860917 1.397537 -0.976971 2 6 0 2.186788 1.843660 -0.402902 3 1 0 2.053965 2.200810 0.618761 4 1 0 2.520213 2.692668 -1.003252 5 6 0 3.299583 0.794280 -0.410460 6 1 0 3.292659 0.253870 -1.362934 7 6 0 2.477321 -1.352462 0.375297 8 1 0 2.234492 -1.422184 -0.689571 9 6 0 1.160121 -1.324931 1.098321 10 1 0 1.031006 -0.592135 1.882042 11 6 0 0.060262 -2.216502 0.804609 12 6 0 -1.365890 -1.789345 1.012687 13 1 0 -1.478582 -1.276760 1.971887 14 6 0 -1.843843 -0.813940 -0.063576 15 1 0 -2.899785 -0.622583 0.098456 16 6 0 -1.114658 0.517082 -0.020037 17 1 0 -1.287928 0.898617 0.991915 18 6 0 -1.502529 1.577374 -1.037281 19 1 0 -2.396614 2.126811 -0.758465 20 1 0 -1.654971 1.130958 -2.020300 21 6 0 -0.252498 2.439489 -1.087153 22 1 0 -0.164458 3.035950 -1.987616 23 8 0 0.290036 0.338403 -0.197577 24 1 0 0.208609 -2.852974 -0.060829 25 1 0 1.018851 1.012754 -1.990741 26 8 0 3.151199 -0.153867 0.652351 27 6 0 3.351644 -2.539845 0.757433 28 1 0 2.858152 -3.485452 0.542472 29 1 0 4.265764 -2.479513 0.170862 30 1 0 3.601278 -2.502110 1.816123 31 6 0 4.656946 1.443272 -0.218197 32 1 0 5.438396 0.685344 -0.199729 33 1 0 4.863074 2.138122 -1.031401 34 1 0 4.683538 1.995576 0.722296 35 8 0 0.757020 -2.847836 1.927889 36 17 0 -0.258380 3.622591 0.281054 37 1 0 -2.003489 -2.671278 1.025311 38 35 0 -1.757079 -1.653519 -1.840132 39 1 0 0.329438 -2.625766 2.766273 40 8 0 -3.324899 0.505101 2.506640 41 6 0 -3.892016 1.688939 1.971997 42 1 0 -3.073219 2.383702 1.788581 43 1 0 -4.408362 1.498708 1.026777 44 1 0 -4.591585 2.154532 2.670406 45 1 0 -4.029947 -0.110599 2.702360 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2537360 0.2084468 0.1591378 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 2487.7901453203 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 = 2487.7456810164 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= 1.09D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.60D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002602 -0.002589 0.001849 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= 25544172. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2724 270. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2900 270. Error on total polarization charges = 0.01633 SCF Done: E(RwB97XD) = -3883.72105828 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 0.000013722 0.000053001 0.000012533 2 6 -0.000042763 0.000008130 0.000005504 3 1 0.000005913 -0.000010895 0.000005201 4 1 -0.000007042 0.000014331 0.000005865 5 6 -0.000006661 0.000011648 0.000010106 6 1 0.000002454 0.000011447 -0.000017840 7 6 -0.000010349 0.000002542 -0.000009183 8 1 -0.000001401 0.000003864 0.000008663 9 6 0.000044569 -0.000039966 0.000017896 10 1 -0.000006251 -0.000025483 0.000003717 11 6 -0.000046393 0.000035276 -0.000019114 12 6 0.000013067 0.000007670 -0.000009582 13 1 -0.000016890 -0.000019855 0.000026246 14 6 -0.000019774 -0.000032684 -0.000005639 15 1 0.000049367 0.000007552 -0.000025757 16 6 0.000013298 0.000022297 0.000030753 17 1 0.000044117 0.000027915 -0.000066531 18 6 -0.000006498 -0.000003044 0.000008374 19 1 -0.000017374 0.000002403 0.000010537 20 1 -0.000003979 0.000006549 -0.000002842 21 6 -0.000011140 0.000000371 0.000001242 22 1 -0.000000468 -0.000003206 0.000006273 23 8 -0.000010501 -0.000095650 -0.000034394 24 1 0.000008163 0.000026175 -0.000028577 25 1 -0.000000308 -0.000004884 0.000051517 26 8 0.000014352 -0.000028224 0.000008241 27 6 0.000008246 -0.000008852 0.000009063 28 1 -0.000005247 0.000019257 -0.000001854 29 1 -0.000001530 0.000000768 0.000007410 30 1 -0.000002915 -0.000008021 -0.000003217 31 6 0.000029635 -0.000027827 -0.000010661 32 1 0.000021710 0.000007635 -0.000004778 33 1 -0.000005024 0.000020647 0.000018725 34 1 0.000003516 -0.000001116 0.000009321 35 8 0.000033687 0.000035784 -0.000036086 36 17 -0.000021945 -0.000010548 0.000029193 37 1 0.000000015 0.000009227 -0.000001420 38 35 0.000020884 -0.000031067 -0.000003664 39 1 -0.000018369 -0.000009268 0.000060635 40 8 -0.000511105 0.000093011 -0.000034165 41 6 0.000132539 0.000406958 0.000062521 42 1 0.000193266 -0.000021615 -0.000038323 43 1 -0.000052680 0.000069238 -0.000159378 44 1 -0.000246240 -0.000094261 0.000265465 45 1 0.000420324 -0.000427230 -0.000161998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511105 RMS 0.000090969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 22 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 5 6 7 8 14 15 16 17 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02927 0.00011 0.00015 0.00038 0.00072 Eigenvalues --- 0.00077 0.00106 0.00131 0.00162 0.00194 Eigenvalues --- 0.00229 0.00275 0.00288 0.00317 0.00460 Eigenvalues --- 0.00522 0.00710 0.00776 0.00961 0.01065 Eigenvalues --- 0.01164 0.01193 0.01514 0.01614 0.01891 Eigenvalues --- 0.02004 0.02049 0.02275 0.02543 0.02626 Eigenvalues --- 0.02819 0.03297 0.03493 0.03629 0.03941 Eigenvalues --- 0.04226 0.04628 0.04941 0.04978 0.05022 Eigenvalues --- 0.05232 0.05297 0.05515 0.05745 0.05921 Eigenvalues --- 0.06052 0.06227 0.06296 0.06458 0.06792 Eigenvalues --- 0.07076 0.07277 0.07666 0.08286 0.08797 Eigenvalues --- 0.09356 0.09438 0.09531 0.09668 0.09779 Eigenvalues --- 0.09998 0.10717 0.11242 0.11420 0.11626 Eigenvalues --- 0.12649 0.13117 0.13167 0.13373 0.13664 Eigenvalues --- 0.13947 0.14827 0.15491 0.16158 0.16822 Eigenvalues --- 0.17683 0.18395 0.18787 0.19059 0.19311 Eigenvalues --- 0.20867 0.21982 0.24352 0.25141 0.25780 Eigenvalues --- 0.28016 0.31269 0.32779 0.34836 0.36129 Eigenvalues --- 0.37258 0.40155 0.43374 0.45853 0.48295 Eigenvalues --- 0.51206 0.52385 0.56118 0.59090 0.60535 Eigenvalues --- 0.63166 0.65617 0.67509 0.69656 0.72569 Eigenvalues --- 0.73165 0.74190 0.74900 0.76778 0.77568 Eigenvalues --- 0.80362 0.81785 0.82481 0.83432 0.84742 Eigenvalues --- 0.85078 0.86447 0.86801 0.87159 0.87785 Eigenvalues --- 0.88737 0.89183 0.89867 0.92572 0.93311 Eigenvalues --- 0.94312 1.07381 1.11115 1.15331 Eigenvectors required to have negative eigenvalues: Y9 Z9 Y35 X35 X39 1 0.43558 0.41536 -0.38436 0.37802 0.18724 Z11 Y7 Z8 X27 Z7 1 -0.17799 0.13690 0.13530 0.11176 0.11125 RFO step: Lambda0=4.248033557D-10 Lambda=-1.73025691D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.919 TrRot= 0.003064 -0.001966 0.001474 -0.968824 0.001061 0.968886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.71802 0.00001 0.00000 -0.00233 0.00172 -1.71630 Y1 2.58363 0.00005 0.00000 -0.00700 -0.01073 2.57289 Z1 1.88950 0.00001 0.00000 0.00995 0.01471 1.90421 X2 -4.27701 -0.00004 0.00000 0.01020 0.01357 -4.26344 Y2 3.34051 0.00001 0.00000 0.00044 -0.00253 3.33798 Z2 0.86774 0.00001 0.00000 -0.01742 -0.01046 0.85728 X3 -4.09309 0.00001 0.00000 0.03264 0.03481 -4.05828 Y3 4.05127 -0.00001 0.00000 -0.00934 -0.01061 4.04066 Z3 -1.05761 0.00001 0.00000 -0.01915 -0.01170 -1.06931 X4 -4.94667 -0.00001 0.00000 0.00688 0.01085 -4.93582 Y4 4.90274 0.00001 0.00000 0.00982 0.00580 4.90854 Z4 2.03785 0.00001 0.00000 -0.03134 -0.02260 2.01525 X5 -6.29871 -0.00001 0.00000 -0.00254 0.00097 -6.29774 Y5 1.27491 0.00001 0.00000 0.01249 0.00937 1.28428 Z5 0.89569 0.00001 0.00000 -0.02732 -0.02094 0.87475 X6 -6.20776 0.00000 0.00000 -0.02793 -0.02328 -6.23104 Y6 0.23050 0.00001 0.00000 0.02134 0.01666 0.24717 Z6 2.67999 -0.00002 0.00000 -0.02078 -0.01534 2.66465 X7 -4.61605 -0.00001 0.00000 0.00607 0.00889 -4.60716 Y7 -2.69574 0.00000 0.00000 0.00348 0.00183 -2.69391 Z7 -0.67884 -0.00001 0.00000 0.00355 0.00544 -0.67340 X8 -4.11069 0.00000 0.00000 0.00268 0.00671 -4.10397 Y8 -2.83654 0.00000 0.00000 0.01780 0.01442 -2.82212 Z8 1.32168 0.00001 0.00000 0.00549 0.00697 1.32865 X9 -2.15979 0.00004 0.00000 0.00868 0.01064 -2.14915 Y9 -2.52548 -0.00004 0.00000 -0.00165 -0.00192 -2.52740 Z9 -2.09418 0.00002 0.00000 0.00749 0.00805 -2.08613 X10 -2.00175 -0.00001 0.00000 0.01254 0.01354 -1.98821 Y10 -1.11192 -0.00003 0.00000 -0.00027 0.00075 -1.11118 Z10 -3.55959 0.00000 0.00000 0.00899 0.01069 -3.54891 X11 -0.00502 -0.00005 0.00000 0.00793 0.01029 0.00527 Y11 -4.13323 0.00004 0.00000 -0.00116 -0.00173 -4.13496 Z11 -1.60564 -0.00002 0.00000 0.01087 0.00872 -1.59692 X12 2.64710 0.00001 0.00000 0.00730 0.00934 2.65644 Y12 -3.21354 0.00001 0.00000 -0.00046 -0.00048 -3.21402 Z12 -2.04138 -0.00001 0.00000 0.00837 0.00544 -2.03595 X13 2.78380 -0.00002 0.00000 0.00397 0.00487 2.78866 Y13 -2.21245 -0.00002 0.00000 0.00295 0.00451 -2.20794 Z13 -3.84371 0.00003 0.00000 0.00993 0.00780 -3.83591 X14 3.51833 -0.00002 0.00000 0.01085 0.01401 3.53234 Y14 -1.36361 -0.00003 0.00000 -0.00408 -0.00584 -1.36945 Z14 0.00033 -0.00001 0.00000 0.01035 0.00851 0.00884 X15 5.49106 0.00005 0.00000 0.00888 0.01179 5.50285 Y15 -0.91830 0.00001 0.00000 0.00147 0.00014 -0.91816 Z15 -0.34077 -0.00003 0.00000 0.00365 0.00102 -0.33975 X16 2.04014 0.00001 0.00000 0.00550 0.00850 2.04864 Y16 1.09540 0.00002 0.00000 -0.00680 -0.00865 1.08675 Z16 -0.01769 0.00003 0.00000 0.02400 0.02520 0.00751 X17 2.29897 0.00004 0.00000 0.00295 0.00476 2.30373 Y17 1.85500 0.00003 0.00000 0.00270 0.00253 1.85753 Z17 -1.92556 -0.00007 0.00000 0.02698 0.02869 -1.89687 X18 2.73263 -0.00001 0.00000 0.00014 0.00418 2.73681 Y18 3.10030 0.00000 0.00000 -0.01438 -0.01788 3.08242 Z18 1.91829 0.00001 0.00000 0.03323 0.03576 1.95405 X19 4.36834 -0.00002 0.00000 0.00436 0.00802 4.37636 Y19 4.21247 0.00000 0.00000 -0.01447 -0.01741 4.19505 Z19 1.37254 0.00001 0.00000 0.04539 0.04790 1.42045 X20 3.09243 0.00000 0.00000 -0.01078 -0.00557 3.08685 Y20 2.24357 0.00001 0.00000 -0.02166 -0.02675 2.21682 Z20 3.75732 0.00000 0.00000 0.03205 0.03361 3.79093 X21 0.31002 -0.00001 0.00000 0.00145 0.00550 0.31552 Y21 4.63220 0.00000 0.00000 -0.01141 -0.01521 4.61700 Z21 2.08375 0.00000 0.00000 0.02561 0.03094 2.11469 X22 0.13432 0.00000 0.00000 -0.00550 -0.00048 0.13384 Y22 5.72842 0.00000 0.00000 -0.01630 -0.02161 5.70681 Z22 3.80454 0.00001 0.00000 0.02798 0.03437 3.83892 X23 -0.59132 -0.00001 0.00000 0.00712 0.01038 -0.58093 Y23 0.64725 -0.00010 0.00000 -0.01496 -0.01731 0.62994 Z23 0.36635 -0.00003 0.00000 0.02533 0.02771 0.39406 X24 -0.20339 0.00001 0.00000 0.00844 0.01185 -0.19155 Y24 -5.36850 0.00003 0.00000 -0.00130 -0.00330 -5.37180 Z24 0.01751 -0.00003 0.00000 0.01082 0.00772 0.02523 X25 -1.94757 0.00000 0.00000 -0.02341 -0.01817 -1.96574 Y25 1.81900 0.00000 0.00000 -0.00331 -0.00873 1.81027 Z25 3.80014 0.00005 0.00000 0.00915 0.01340 3.81353 X26 -5.98904 0.00001 0.00000 0.00441 0.00681 -5.98224 Y26 -0.47654 -0.00003 0.00000 -0.00106 -0.00238 -0.47892 Z26 -1.14373 0.00001 0.00000 -0.01464 -0.00999 -1.15372 X27 -6.19246 0.00001 0.00000 0.01029 0.01283 -6.17963 Y27 -4.99379 -0.00001 0.00000 -0.00365 -0.00478 -4.99857 Z27 -1.39995 0.00001 0.00000 0.01712 0.01794 -1.38201 X28 -5.18143 -0.00001 0.00000 0.01339 0.01627 -5.16517 Y28 -6.74738 0.00002 0.00000 0.00049 -0.00091 -6.74829 Z28 -1.03856 0.00000 0.00000 0.02910 0.02778 -1.01078 X29 -7.89971 0.00000 0.00000 0.00950 0.01273 -7.88699 Y29 -4.96416 0.00000 0.00000 0.00015 -0.00209 -4.96625 Z29 -0.25534 0.00001 0.00000 0.01592 0.01780 -0.23755 X30 -6.70803 0.00000 0.00000 0.01135 0.01268 -6.69534 Y30 -4.91406 -0.00001 0.00000 -0.01749 -0.01692 -4.93098 Z30 -3.38942 0.00000 0.00000 0.01623 0.01742 -3.37200 X31 -8.91742 0.00003 0.00000 0.00839 0.01163 -8.90579 Y31 2.40257 -0.00003 0.00000 0.02897 0.02598 2.42855 Z31 0.60198 -0.00001 0.00000 -0.06119 -0.05224 0.54974 X32 -10.33649 0.00002 0.00000 -0.00135 0.00196 -10.33454 Y32 0.91297 0.00001 0.00000 0.03840 0.03535 0.94832 Z32 0.57611 0.00000 0.00000 -0.07052 -0.06200 0.51411 X33 -9.32686 -0.00001 0.00000 -0.00063 0.00346 -9.32340 Y33 3.67787 0.00002 0.00000 0.03920 0.03483 3.71270 Z33 2.16512 0.00002 0.00000 -0.07161 -0.06128 2.10384 X34 -9.04592 0.00000 0.00000 0.03554 0.03765 -9.00827 Y34 3.46764 0.00000 0.00000 0.02202 0.02057 3.48821 Z34 -1.15861 0.00001 0.00000 -0.06751 -0.05757 -1.21618 X35 -1.31698 0.00003 0.00000 0.00647 0.00763 -1.30935 Y35 -5.34886 0.00004 0.00000 0.00000 0.00120 -5.34767 Z35 -3.71842 -0.00004 0.00000 0.01025 0.00784 -3.71058 X36 0.17873 -0.00002 0.00000 0.01942 0.02180 0.20053 Y36 6.90175 -0.00001 0.00000 -0.00222 -0.00379 6.89796 Z36 -0.46881 0.00003 0.00000 0.03267 0.04006 -0.42876 X37 3.91648 0.00000 0.00000 0.00753 0.00962 3.92611 Y37 -4.83012 0.00001 0.00000 -0.00018 -0.00006 -4.83018 Z37 -2.11368 0.00000 0.00000 0.00359 -0.00151 -2.11520 X38 3.48715 0.00002 0.00000 0.02962 0.03488 3.52203 Y38 -3.00124 -0.00003 0.00000 -0.01603 -0.02070 -3.02194 Z38 3.33681 0.00000 0.00000 0.00494 0.00166 3.33848 X39 -0.55929 -0.00002 0.00000 0.00861 0.00879 -0.55050 Y39 -4.87559 -0.00001 0.00000 -0.00294 -0.00030 -4.87590 Z39 -5.31246 0.00006 0.00000 0.01039 0.00793 -5.30453 X40 6.11462 -0.00051 0.00000 -0.08052 -0.08051 6.03412 Y40 1.30519 0.00009 0.00000 0.02911 0.03183 1.33702 Z40 -4.87550 -0.00003 0.00000 -0.05857 -0.05955 -4.93505 X41 7.11732 0.00013 0.00000 -0.05251 -0.05199 7.06533 Y41 3.56938 0.00041 0.00000 0.00252 0.00438 3.57376 Z41 -3.85467 0.00006 0.00000 -0.01781 -0.01745 -3.87212 X42 5.52661 0.00019 0.00000 -0.03878 -0.03806 5.48854 Y42 4.81447 -0.00002 0.00000 0.00146 0.00282 4.81729 Z42 -3.45794 -0.00004 0.00000 0.03985 0.04224 -3.41570 X43 8.14340 -0.00005 0.00000 -0.02276 -0.02118 8.12222 Y43 3.22483 0.00007 0.00000 -0.04437 -0.04397 3.18086 Z43 -2.09390 -0.00016 0.00000 -0.04417 -0.04479 -2.13870 X44 8.37568 -0.00025 0.00000 -0.07345 -0.07379 8.30189 Y44 4.51938 -0.00009 0.00000 0.02963 0.03272 4.55210 Z44 -5.18798 0.00027 0.00000 -0.01465 -0.01418 -5.20216 X45 7.48418 0.00042 0.00000 -0.09072 -0.09089 7.39329 Y45 0.20109 -0.00043 0.00000 0.01774 0.02092 0.22201 Z45 -5.28897 -0.00016 0.00000 -0.07893 -0.08171 -5.37067 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.090894 0.001800 NO RMS Displacement 0.025575 0.001200 NO Predicted change in Energy=-1.021470D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908225 1.361515 1.007663 2 6 0 -2.256115 1.766382 0.453653 3 1 0 -2.147548 2.138223 -0.565854 4 1 0 -2.611923 2.597488 1.066423 5 6 0 -3.332618 0.679613 0.462900 6 1 0 -3.297326 0.130796 1.410072 7 6 0 -2.438002 -1.425557 -0.356350 8 1 0 -2.171729 -1.493400 0.703091 9 6 0 -1.137281 -1.337445 -1.103933 10 1 0 -1.052117 -0.588008 -1.878000 11 6 0 0.002791 -2.188129 -0.845054 12 6 0 1.405729 -1.700784 -1.077378 13 1 0 1.475697 -1.168390 -2.029875 14 6 0 1.869233 -0.724683 0.004678 15 1 0 2.911983 -0.485871 -0.179789 16 6 0 1.084093 0.575081 0.003976 17 1 0 1.219079 0.982965 -1.003779 18 6 0 1.448258 1.631147 1.034037 19 1 0 2.315870 2.219927 0.751667 20 1 0 1.633493 1.173091 2.006075 21 6 0 0.166967 2.443210 1.119046 22 1 0 0.070825 3.019914 2.031467 23 8 0 -0.307416 0.333351 0.208528 24 1 0 -0.101363 -2.842635 0.013353 25 1 0 -1.040226 0.957954 2.018036 26 8 0 -3.165663 -0.253435 -0.610522 27 6 0 -3.270119 -2.645131 -0.731326 28 1 0 -2.733288 -3.571040 -0.534879 29 1 0 -4.173613 -2.628027 -0.125704 30 1 0 -3.543023 -2.609360 -1.784386 31 6 0 -4.712742 1.285134 0.290910 32 1 0 -5.468801 0.501830 0.272056 33 1 0 -4.933729 1.964677 1.113306 34 1 0 -4.766970 1.845879 -0.643577 35 8 0 -0.692880 -2.829864 -1.963554 36 17 0 0.106115 3.650241 -0.226888 37 1 0 2.077607 -2.556023 -1.119313 38 35 0 1.863776 -1.599142 1.766645 39 1 0 -0.291312 -2.580213 -2.807036 40 8 0 3.193118 0.707520 -2.611515 41 6 0 3.738810 1.891151 -2.049038 42 1 0 2.904411 2.549197 -1.807510 43 1 0 4.298093 1.683239 -1.131749 44 1 0 4.393172 2.408866 -2.752863 45 1 0 3.912360 0.117485 -2.842039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512498 0.000000 3 H 2.148291 1.090618 0.000000 4 H 2.105627 1.092164 1.758095 0.000000 5 C 2.576711 1.529710 2.142491 2.135857 0.000000 6 H 2.717426 2.161943 3.042373 2.583107 1.095254 7 C 3.459555 3.298131 3.581729 4.270764 2.429660 8 H 3.136837 3.270400 3.847010 4.130513 2.475346 9 C 3.434485 3.648508 3.659294 4.729557 3.367936 10 H 3.485455 3.525532 3.217768 4.609773 3.505333 11 C 4.106396 4.735764 4.839342 5.778633 4.589078 12 C 4.368003 5.270142 5.255987 6.261992 5.521836 13 H 4.616291 5.357912 5.119077 6.362196 5.722668 14 C 3.615588 4.839988 4.965508 5.678458 5.407520 15 H 4.406458 5.673018 5.712598 6.447766 6.384860 16 C 2.365417 3.574688 3.634780 4.345050 4.441719 17 H 2.952054 3.849004 3.586165 4.644244 4.791776 18 C 2.372006 3.752002 3.968199 4.173720 4.907993 19 H 3.346221 4.604081 4.654530 4.952249 5.861857 20 H 2.737272 4.229782 4.673603 4.575522 5.223712 21 C 1.529218 2.602339 2.879043 2.783667 3.973399 22 H 2.181055 3.078228 3.527695 2.882168 4.418239 23 O 1.434124 2.431274 2.691341 3.342611 3.055560 24 H 4.394834 5.106845 5.415838 6.083322 4.800972 25 H 1.095965 2.139914 3.048882 2.462492 2.784058 26 O 3.212882 2.457521 2.599726 3.353585 1.432022 27 C 4.965465 4.679084 4.916098 5.581234 3.533271 28 H 5.480912 5.449125 5.739314 6.374138 4.407132 29 H 5.278610 4.829419 5.197673 5.582656 3.463266 30 H 5.523183 5.080559 5.096245 6.008771 3.988974 31 C 3.872198 2.508606 2.835846 2.595599 1.516898 32 H 4.698833 3.457372 3.796129 3.631054 2.152047 33 H 4.071810 2.764792 3.257682 2.406954 2.153595 34 H 4.225058 2.741282 2.636831 2.851884 2.154491 35 O 5.142195 5.423290 5.362044 6.505355 5.017203 36 Cl 2.791284 3.097126 2.734976 3.188835 4.596229 37 H 5.365289 6.319696 6.339889 7.302589 6.499482 38 Br 4.126202 5.479435 5.958118 6.175265 5.821940 39 H 5.519940 5.778013 5.543658 6.870044 5.528878 40 O 5.508827 6.341182 5.895283 7.127251 7.213739 41 C 5.587385 6.497550 6.075368 7.108925 7.601496 42 H 4.885897 5.688294 5.218516 6.220271 6.895697 43 H 5.637938 6.743742 6.486412 7.308635 7.859893 44 H 6.583564 7.409963 6.901976 7.980845 8.545131 45 H 6.293319 7.185440 6.781364 7.999548 7.983002 6 7 8 9 10 6 H 0.000000 7 C 2.506176 0.000000 8 H 2.098762 1.094495 0.000000 9 C 3.625155 1.502838 2.087999 0.000000 10 H 4.045870 2.222068 2.955553 1.080781 0.000000 11 C 4.621015 2.603425 2.758250 1.445837 2.177199 12 C 5.626794 3.920446 4.001410 2.568972 2.814297 13 H 6.025186 4.264254 4.569295 2.777337 2.598028 14 C 5.422206 4.378795 4.172300 3.262456 3.478137 15 H 6.439213 5.434752 5.257254 4.239783 4.313750 16 C 4.622913 4.066638 3.920172 3.133643 3.075386 17 H 5.191415 4.426555 4.532479 3.308590 2.896645 18 C 4.991295 5.136111 4.793394 4.479784 4.433563 19 H 6.025441 6.092336 5.824921 5.293619 5.113021 20 H 5.074896 5.376904 4.825728 4.863345 5.039842 21 C 4.175318 4.891832 4.597762 4.575593 4.433592 22 H 4.480801 5.635432 5.211874 5.502438 5.437098 23 O 3.228668 2.819972 2.656553 2.280962 2.399392 24 H 4.583263 2.757657 2.565657 2.141740 3.092651 25 H 2.479579 3.643159 3.003084 3.876205 4.191567 26 O 2.061012 1.402841 2.061794 2.352204 2.487069 27 C 3.506009 1.523281 2.142545 2.529402 3.235142 28 H 4.219545 2.173054 2.482843 2.803570 3.678150 29 H 3.276826 2.124024 2.445776 3.441199 4.120189 30 H 4.215849 2.159108 3.051780 2.805064 3.209243 31 C 2.142060 3.597392 3.787729 4.648379 4.648979 32 H 2.479526 3.646293 3.877811 4.902891 5.031659 33 H 2.475682 4.458948 4.444683 5.498470 5.525488 34 H 3.052677 4.026026 4.438420 4.849755 4.609527 35 O 5.189413 2.756925 3.329284 1.778695 2.272067 36 Cl 5.162319 5.679174 5.701795 5.214619 4.693658 37 H 6.519716 4.717075 4.744174 3.438120 3.774103 38 Br 5.454980 4.800265 4.174642 4.161135 4.775800 39 H 5.845485 3.456497 4.127727 2.271717 2.326115 40 O 7.657130 6.430032 6.679240 5.020662 4.498718 41 C 8.035639 7.212403 7.346010 5.923961 5.397079 42 H 7.393446 6.815125 6.957939 5.651220 5.049866 43 H 8.158513 7.459279 7.437491 6.218408 5.860051 44 H 9.036780 8.192131 8.382674 6.880387 6.276767 45 H 8.370198 6.991905 7.223506 5.535044 5.106185 11 12 13 14 15 11 C 0.000000 12 C 1.503234 0.000000 13 H 2.147818 1.093430 0.000000 14 C 2.519390 1.529200 2.119233 0.000000 15 H 3.435645 2.133186 2.439584 1.085535 0.000000 16 C 3.086324 2.540144 2.707322 1.518497 2.121455 17 H 3.400057 2.691238 2.397301 2.087042 2.387962 18 C 4.495245 3.944825 4.150387 2.605136 2.845633 19 H 5.227888 4.421056 4.463581 3.070538 2.923064 20 H 4.699566 4.221222 4.668653 2.768160 3.027324 21 C 5.033284 4.850927 4.967105 3.764980 4.219195 22 H 5.950018 5.807914 6.000837 4.622137 5.025172 23 O 2.750295 2.954001 3.231898 2.428743 3.344615 24 H 1.084476 2.182852 3.076523 2.892930 3.830391 25 H 4.379841 4.757433 5.218888 3.917886 4.747107 26 O 3.719832 4.817716 4.939021 5.094185 6.097322 27 C 3.306618 4.782791 5.137097 5.535590 6.571528 28 H 3.081360 4.574235 5.071814 5.438389 6.443093 29 H 4.260672 5.735374 6.137680 6.336853 7.402529 30 H 3.692233 5.080897 5.227257 6.003772 6.982195 31 C 5.965754 6.944321 7.050007 6.887938 7.841840 32 H 6.198559 7.343816 7.504304 7.444634 8.450874 33 H 6.741676 7.643521 7.795924 7.398784 8.320605 34 H 6.250155 7.132265 7.069550 7.146133 8.038562 35 O 1.465205 2.542496 2.732695 3.856183 4.655229 36 Cl 5.871914 5.571875 5.324070 4.722517 4.998254 37 H 2.124953 1.088399 1.765487 2.158838 2.421656 38 Br 3.260543 2.882465 3.840536 1.967038 2.475220 39 H 2.022276 2.577802 2.391557 4.002085 4.642176 40 O 4.656539 3.368719 2.609000 3.263180 2.723328 41 C 5.661090 4.391968 3.805632 3.815187 3.134959 42 H 5.638083 4.565247 3.988875 3.882514 3.444006 43 H 5.789586 4.452004 4.111488 3.604014 2.744552 44 H 6.636832 5.349886 4.672379 4.877850 4.146581 45 H 4.958683 3.564173 2.872353 3.603805 2.907296 16 17 18 19 20 16 C 0.000000 17 H 1.095518 0.000000 18 C 1.519513 2.150664 0.000000 19 H 2.186741 2.411352 1.085884 0.000000 20 H 2.160522 3.044192 1.090405 1.770605 0.000000 21 C 2.361019 2.783100 1.519336 2.191486 2.133242 22 H 3.333863 3.831496 2.195646 2.705197 2.419365 23 O 1.427086 2.054721 2.334124 3.276553 2.775512 24 H 3.617482 4.172929 4.843330 5.658415 4.806945 25 H 2.952247 3.773122 2.759347 3.802584 2.682387 26 O 4.373153 4.572668 5.248284 6.166059 5.649199 27 C 5.465308 5.778426 6.608036 7.554557 6.790993 28 H 5.661544 6.048143 6.856353 7.790025 6.930512 29 H 6.157937 6.549153 7.147797 8.147750 7.260541 30 H 5.894837 6.015960 7.130098 8.005012 7.447876 31 C 5.847205 6.078983 6.215295 7.105458 6.574880 32 H 6.558784 6.825466 7.049942 7.986426 7.341662 33 H 6.275011 6.580490 6.391188 7.263100 6.674731 34 H 6.022391 6.058643 6.441239 7.228641 6.959829 35 O 4.315374 4.372004 5.785382 6.474982 6.098656 36 Cl 3.235174 2.992760 2.732768 2.808272 3.668144 37 H 3.471694 3.643467 4.750304 5.134884 4.885855 38 Br 2.905539 3.841635 3.338283 3.977418 2.792066 39 H 4.444030 4.269573 5.959488 6.519441 6.399860 40 O 3.362487 2.560764 4.145802 3.790506 4.896052 41 C 3.604778 2.875137 3.849621 3.158607 4.625139 42 H 3.239163 2.437091 3.322287 2.646543 4.248804 43 H 3.584367 3.160235 3.579791 2.786485 4.148046 44 H 4.681125 3.894528 4.859833 4.078310 5.638302 45 H 4.038353 3.373725 4.836004 4.459122 5.460014 21 22 23 24 25 21 C 0.000000 22 H 1.083670 0.000000 23 O 2.346399 3.268607 0.000000 24 H 5.406914 6.202573 3.188642 0.000000 25 H 2.114588 2.342284 2.049745 4.398261 0.000000 26 O 4.622740 5.307520 3.030632 4.059940 3.590858 27 C 6.413162 7.133559 4.304914 3.261069 5.051102 28 H 6.878819 7.608538 4.656369 2.785348 5.467688 29 H 6.790249 7.387007 4.881490 4.080272 5.222355 30 H 6.908141 7.701257 4.806288 3.889898 5.783436 31 C 5.083159 5.377873 4.507724 6.195187 4.071533 32 H 6.020651 6.334330 5.164525 6.329437 4.782130 33 H 5.123097 5.196355 4.988247 6.904484 4.122061 34 H 5.273270 5.651414 4.785545 6.646925 4.664891 35 O 6.168231 7.124839 3.856482 2.063544 5.506475 36 Cl 1.808913 2.344936 3.370809 6.500631 3.688115 37 H 5.801132 6.711606 3.974919 2.472446 5.649060 38 Br 4.431609 4.961903 3.297929 2.912401 3.877521 39 H 6.392099 7.409701 4.193178 2.838933 6.029993 40 O 5.107573 6.054185 4.510697 5.508824 6.278269 41 C 4.806203 5.601672 4.888281 6.434991 6.344378 42 H 4.008687 4.794635 4.392064 6.435999 5.720754 43 H 4.765484 5.446323 4.982897 6.414827 6.240580 44 H 5.731812 6.476563 5.930694 7.445203 7.374851 45 H 5.926818 6.850733 5.211437 5.746786 6.989623 26 27 28 29 30 26 O 0.000000 27 C 2.397022 0.000000 28 H 3.346516 1.088157 0.000000 29 H 2.624824 1.087830 1.769529 0.000000 30 H 2.659087 1.088435 1.772503 1.774604 0.000000 31 C 2.360769 4.309653 5.308728 3.972034 4.565324 32 H 2.579499 3.967914 4.972167 3.410532 4.197270 33 H 3.319286 5.236467 6.180826 4.817245 5.590393 34 H 2.640530 4.734705 5.787114 4.542697 4.759060 35 O 3.818814 2.862634 2.598792 3.941312 2.864270 36 Cl 5.107875 7.161363 7.765562 7.598879 7.411114 37 H 5.749144 5.362522 4.951417 6.330103 5.660093 38 Br 5.723383 5.804381 5.506215 6.410122 6.547049 39 H 4.301216 3.631264 3.479610 4.718484 3.408855 40 O 6.735095 7.519895 7.598736 8.460134 7.553903 41 C 7.371588 8.452177 8.603270 9.312820 8.564446 42 H 6.792152 8.140273 8.417871 8.929197 8.257158 43 H 7.728521 8.727712 8.797956 9.558711 8.963005 44 H 8.295387 9.399762 9.563742 10.279205 9.439478 45 H 7.430724 7.979672 7.943100 8.960987 8.008562 31 32 33 34 35 31 C 0.000000 32 H 1.088828 0.000000 33 H 1.089472 1.770290 0.000000 34 H 1.091165 1.771276 1.768773 0.000000 35 O 6.178601 6.237593 7.102076 6.340593 0.000000 36 Cl 5.392886 6.421925 5.480626 5.213090 6.756194 37 H 7.927929 8.260427 8.635979 8.151767 2.909180 38 Br 7.331265 7.772681 7.702839 7.851378 4.686742 39 H 6.639821 6.766549 7.587960 6.656002 0.966977 40 O 8.441583 9.131601 9.027755 8.278384 5.294707 41 C 8.790412 9.596759 9.231400 8.621233 6.475736 42 H 8.001390 8.867187 8.385062 7.790988 6.472955 43 H 9.131133 9.937737 9.505052 9.079655 6.780104 44 H 9.666695 10.490254 10.106218 9.416700 7.344060 45 H 9.250468 9.891992 9.864591 9.118737 5.537764 36 37 38 39 40 36 Cl 0.000000 37 H 6.572740 0.000000 38 Br 5.883840 3.047966 0.000000 39 H 6.755269 2.908741 5.150288 0.000000 40 O 4.886270 3.757891 5.124073 4.794650 0.000000 41 C 4.428442 4.837493 5.500667 6.067086 1.419557 42 H 3.397223 5.217326 5.573709 6.125565 2.030160 43 H 4.718109 4.785609 5.010051 6.484308 2.088708 44 H 5.128394 5.716681 6.548887 6.843846 2.086788 45 H 5.814369 3.671750 5.327614 4.994963 0.958433 41 42 43 44 45 41 C 0.000000 42 H 1.089762 0.000000 43 H 1.094278 1.774510 0.000000 44 H 1.091599 1.769122 1.778646 0.000000 45 H 1.950606 2.828328 2.350631 2.342981 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 0.870394 1.386076 -0.988814 2 6 0 2.195359 1.827280 -0.407905 3 1 0 2.058441 2.182564 0.614090 4 1 0 2.533732 2.677091 -1.004687 5 6 0 3.306634 0.776063 -0.412572 6 1 0 3.304383 0.238351 -1.366743 7 6 0 2.467920 -1.367053 0.366442 8 1 0 2.221001 -1.430130 -0.697969 9 6 0 1.153211 -1.330424 1.093573 10 1 0 1.031337 -0.593928 1.875114 11 6 0 0.045691 -2.214176 0.805772 12 6 0 -1.375890 -1.775375 1.020885 13 1 0 -1.478382 -1.257544 1.978453 14 6 0 -1.853487 -0.801226 -0.056792 15 1 0 -2.906271 -0.598569 0.113392 16 6 0 -1.111129 0.523116 -0.027530 17 1 0 -1.275433 0.913716 0.982715 18 6 0 -1.492885 1.579738 -1.050628 19 1 0 -2.383592 2.136579 -0.775467 20 1 0 -1.647533 1.128201 -2.031027 21 6 0 -0.237474 2.433782 -1.104791 22 1 0 -0.145525 3.024723 -2.008492 23 8 0 0.290602 0.329064 -0.212104 24 1 0 0.184808 -2.854125 -0.058635 25 1 0 1.031616 0.999732 -2.001674 26 8 0 3.152924 -0.175321 0.646639 27 6 0 3.333130 -2.563724 0.740304 28 1 0 2.829901 -3.503950 0.523922 29 1 0 4.245178 -2.509820 0.149850 30 1 0 3.587821 -2.532405 1.798058 31 6 0 4.663410 1.423648 -0.210656 32 1 0 5.444136 0.665006 -0.188832 33 1 0 4.875336 2.120268 -1.021061 34 1 0 4.684401 1.974053 0.731286 35 8 0 0.743847 -2.847118 1.927729 36 17 0 -0.237466 3.625121 0.256413 37 1 0 -2.020195 -2.652337 1.041470 38 35 0 -1.791376 -1.652818 -1.828844 39 1 0 0.320914 -2.621203 2.767451 40 8 0 -3.264979 0.554431 2.554382 41 6 0 -3.839780 1.726794 1.997328 42 1 0 -3.023453 2.414443 1.777484 43 1 0 -4.377241 1.512475 1.068540 44 1 0 -4.521820 2.214201 2.696502 45 1 0 -3.968260 -0.061389 2.765935 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2531868 0.2085182 0.1592453 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 2487.4243756599 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 = 2487.3798873299 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= 1.10D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.56D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.001822 -0.002777 0.003817 Ang= 0.58 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 5.55D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1671 1508. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1438 880. Error on total polarization charges = 0.01633 SCF Done: E(RwB97XD) = -3883.72106705 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 -0.000009304 -0.000047751 0.000015994 2 6 0.000025109 0.000007653 -0.000022113 3 1 -0.000016815 -0.000044605 0.000121756 4 1 0.000059271 -0.000082791 -0.000048817 5 6 -0.000028375 -0.000005778 0.000016840 6 1 0.000003185 0.000050953 -0.000068152 7 6 -0.000050968 -0.000017435 -0.000001851 8 1 -0.000007048 0.000006545 -0.000050739 9 6 0.000053211 -0.000044678 0.000017754 10 1 -0.000003001 -0.000052077 0.000023561 11 6 -0.000052678 0.000032885 -0.000021720 12 6 0.000027424 0.000004906 -0.000014671 13 1 -0.000023381 -0.000033058 0.000056517 14 6 -0.000023333 0.000030248 -0.000008307 15 1 -0.000008737 -0.000011330 0.000032918 16 6 -0.000005053 -0.000033659 -0.000029543 17 1 0.000003234 -0.000043453 0.000053943 18 6 0.000033162 -0.000000530 -0.000004621 19 1 -0.000019263 -0.000029196 -0.000009220 20 1 -0.000001946 0.000022821 -0.000036507 21 6 0.000007305 -0.000023911 0.000005812 22 1 0.000002150 0.000000338 -0.000005590 23 8 -0.000015202 0.000109793 0.000059560 24 1 -0.000010270 0.000041916 -0.000055001 25 1 0.000013146 0.000051319 -0.000132875 26 8 0.000001662 -0.000002039 0.000077456 27 6 0.000027005 0.000012652 -0.000006296 28 1 -0.000013676 0.000039377 -0.000004691 29 1 0.000012943 0.000007268 -0.000005221 30 1 0.000007783 -0.000004050 0.000036162 31 6 0.000016284 0.000001625 -0.000007515 32 1 0.000035759 0.000039222 -0.000001578 33 1 0.000041814 -0.000062656 -0.000052271 34 1 -0.000003170 -0.000066602 0.000096110 35 8 0.000019829 0.000042982 -0.000012162 36 17 -0.000016646 -0.000018212 0.000032666 37 1 -0.000014062 0.000035618 -0.000004053 38 35 0.000011982 0.000026060 -0.000072888 39 1 -0.000021843 0.000011436 0.000039702 40 8 0.001377556 -0.000068823 0.000224882 41 6 -0.000358224 -0.000647436 0.000201895 42 1 0.000177046 -0.000434215 -0.000127142 43 1 -0.000382260 0.000018439 -0.000481247 44 1 0.000242885 0.000079617 -0.000198061 45 1 -0.001114490 0.001100613 0.000369323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001377556 RMS 0.000211190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 23 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 4 5 6 7 8 9 10 11 12 14 15 16 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02927 0.00003 0.00017 0.00038 0.00069 Eigenvalues --- 0.00077 0.00100 0.00130 0.00162 0.00194 Eigenvalues --- 0.00229 0.00275 0.00288 0.00317 0.00460 Eigenvalues --- 0.00522 0.00709 0.00776 0.00962 0.01065 Eigenvalues --- 0.01165 0.01193 0.01514 0.01614 0.01891 Eigenvalues --- 0.02003 0.02050 0.02275 0.02543 0.02625 Eigenvalues --- 0.02819 0.03297 0.03494 0.03629 0.03941 Eigenvalues --- 0.04226 0.04628 0.04941 0.04978 0.05022 Eigenvalues --- 0.05232 0.05298 0.05515 0.05745 0.05922 Eigenvalues --- 0.06052 0.06227 0.06296 0.06457 0.06792 Eigenvalues --- 0.07076 0.07276 0.07665 0.08285 0.08798 Eigenvalues --- 0.09356 0.09438 0.09530 0.09668 0.09779 Eigenvalues --- 0.09998 0.10716 0.11239 0.11420 0.11626 Eigenvalues --- 0.12649 0.13117 0.13165 0.13373 0.13666 Eigenvalues --- 0.13946 0.14826 0.15486 0.16158 0.16821 Eigenvalues --- 0.17679 0.18393 0.18785 0.19056 0.19312 Eigenvalues --- 0.20868 0.21981 0.24353 0.25139 0.25779 Eigenvalues --- 0.28018 0.31270 0.32779 0.34834 0.36125 Eigenvalues --- 0.37258 0.40155 0.43374 0.45854 0.48295 Eigenvalues --- 0.51207 0.52384 0.56118 0.59090 0.60535 Eigenvalues --- 0.63167 0.65615 0.67509 0.69659 0.72569 Eigenvalues --- 0.73166 0.74192 0.74900 0.76778 0.77571 Eigenvalues --- 0.80354 0.81783 0.82488 0.83430 0.84749 Eigenvalues --- 0.85077 0.86446 0.86798 0.87158 0.87784 Eigenvalues --- 0.88740 0.89183 0.89868 0.92572 0.93310 Eigenvalues --- 0.94311 1.07382 1.11115 1.15308 Eigenvectors required to have negative eigenvalues: Y9 Z9 Y35 X35 X39 1 0.43550 0.41540 -0.38452 0.37802 0.18725 Z11 Y7 Z8 X27 Z7 1 -0.17787 0.13685 0.13528 0.11165 0.11122 RFO step: Lambda0=2.268308080D-08 Lambda=-2.60981500D-05. Linear search not attempted -- option 19 set. TrRot= 0.000030 -0.002853 0.002362 0.194433 -0.000508 -0.195031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.71630 -0.00001 0.00000 0.00892 0.00954 -1.70676 Y1 2.57289 -0.00005 0.00000 -0.00135 -0.00337 2.56952 Z1 1.90421 0.00002 0.00000 0.00124 0.00301 1.90721 X2 -4.26344 0.00003 0.00000 0.01179 0.01340 -4.25004 Y2 3.33798 0.00001 0.00000 0.00175 0.00136 3.33934 Z2 0.85728 -0.00002 0.00000 -0.00279 -0.00221 0.85507 X3 -4.05828 -0.00002 0.00000 0.01551 0.01850 -4.03978 Y3 4.04066 -0.00004 0.00000 0.00000 -0.00033 4.04033 Z3 -1.06931 0.00012 0.00000 -0.00263 -0.00189 -1.07120 X4 -4.93582 0.00006 0.00000 0.01286 0.01483 -4.92099 Y4 4.90854 -0.00008 0.00000 0.00336 0.00325 4.91179 Z4 2.01525 -0.00005 0.00000 -0.00504 -0.00464 2.01060 X5 -6.29774 -0.00003 0.00000 0.00902 0.00938 -6.28835 Y5 1.28428 -0.00001 0.00000 0.00465 0.00547 1.28976 Z5 0.87475 0.00002 0.00000 -0.00442 -0.00507 0.86969 X6 -6.23104 0.00000 0.00000 0.00731 0.00616 -6.22488 Y6 0.24717 0.00005 0.00000 0.00373 0.00434 0.25151 Z6 2.66465 -0.00007 0.00000 -0.00513 -0.00584 2.65881 X7 -4.60716 -0.00005 0.00000 0.00173 0.00049 -4.60667 Y7 -2.69391 -0.00002 0.00000 0.00238 0.00235 -2.69156 Z7 -0.67340 0.00000 0.00000 -0.00582 -0.00602 -0.67943 X8 -4.10397 -0.00001 0.00000 -0.00324 -0.00555 -4.10953 Y8 -2.82212 0.00001 0.00000 -0.00176 -0.00229 -2.82440 Z8 1.32865 -0.00005 0.00000 -0.00499 -0.00495 1.32370 X9 -2.14915 0.00005 0.00000 0.00566 0.00521 -2.14394 Y9 -2.52740 -0.00004 0.00000 -0.00122 -0.00258 -2.52999 Z9 -2.08613 0.00002 0.00000 0.00060 0.00165 -2.08449 X10 -1.98821 0.00000 0.00000 0.01276 0.01389 -1.97432 Y10 -1.11118 -0.00005 0.00000 -0.00040 -0.00172 -1.11290 Z10 -3.54891 0.00002 0.00000 0.00237 0.00363 -3.54527 X11 0.00527 -0.00005 0.00000 -0.00013 -0.00179 0.00349 Y11 -4.13496 0.00003 0.00000 -0.00787 -0.01057 -4.14553 Z11 -1.59692 -0.00002 0.00000 0.00364 0.00560 -1.59132 X12 2.65644 0.00003 0.00000 0.00404 0.00314 2.65959 Y12 -3.21402 0.00000 0.00000 -0.01544 -0.01969 -3.23370 Z12 -2.03595 -0.00001 0.00000 0.01324 0.01662 -2.01933 X13 2.78866 -0.00002 0.00000 0.01349 0.01409 2.80276 Y13 -2.20794 -0.00003 0.00000 -0.01627 -0.02043 -2.22836 Z13 -3.83591 0.00006 0.00000 0.01368 0.01722 -3.81869 X14 3.53234 -0.00002 0.00000 0.00079 -0.00003 3.53231 Y14 -1.36945 0.00003 0.00000 -0.01670 -0.02167 -1.39113 Z14 0.00884 -0.00001 0.00000 0.01551 0.01950 0.02834 X15 5.50285 -0.00001 0.00000 0.00333 0.00295 5.50580 Y15 -0.91816 -0.00001 0.00000 -0.02202 -0.02813 -0.94630 Z15 -0.33975 0.00003 0.00000 0.02418 0.02919 -0.31056 X16 2.04864 -0.00001 0.00000 0.00659 0.00726 2.05590 Y16 1.08675 -0.00003 0.00000 -0.01369 -0.01778 1.06897 Z16 0.00751 -0.00003 0.00000 0.00736 0.01085 0.01837 X17 2.30373 0.00000 0.00000 0.00982 0.01189 2.31561 Y17 1.85753 -0.00004 0.00000 -0.01989 -0.02394 1.83359 Z17 -1.89687 0.00005 0.00000 0.00578 0.00947 -1.88739 X18 2.73681 0.00003 0.00000 0.01054 0.01143 2.74824 Y18 3.08242 0.00000 0.00000 -0.01004 -0.01473 3.06769 Z18 1.95405 0.00000 0.00000 0.00193 0.00596 1.96001 X19 4.37636 -0.00002 0.00000 0.01197 0.01379 4.39015 Y19 4.19505 -0.00003 0.00000 -0.01441 -0.02003 4.17502 Z19 1.42045 -0.00001 0.00000 -0.00261 0.00235 1.42279 X20 3.08685 0.00000 0.00000 0.01038 0.00984 3.09669 Y20 2.21682 0.00002 0.00000 -0.00557 -0.01065 2.20618 Z20 3.79093 -0.00004 0.00000 0.00399 0.00811 3.79905 X21 0.31552 0.00001 0.00000 0.01325 0.01499 0.33051 Y21 4.61700 -0.00002 0.00000 -0.00532 -0.00858 4.60842 Z21 2.11469 0.00001 0.00000 -0.00093 0.00205 2.11674 X22 0.13384 0.00000 0.00000 0.01488 0.01641 0.15025 Y22 5.70681 0.00000 0.00000 -0.00260 -0.00592 5.70089 Z22 3.83892 -0.00001 0.00000 -0.00250 0.00050 3.83941 X23 -0.58093 -0.00002 0.00000 0.00562 0.00582 -0.57511 Y23 0.62994 0.00011 0.00000 -0.00682 -0.00937 0.62057 Z23 0.39406 0.00006 0.00000 0.00664 0.00877 0.40283 X24 -0.19155 -0.00001 0.00000 -0.00862 -0.01182 -0.20337 Y24 -5.37180 0.00004 0.00000 -0.00928 -0.01202 -5.38382 Z24 0.02523 -0.00006 0.00000 0.00127 0.00301 0.02824 X25 -1.96574 0.00001 0.00000 0.00513 0.00434 -1.96140 Y25 1.81027 0.00005 0.00000 0.00314 0.00109 1.81136 Z25 3.81353 -0.00013 0.00000 0.00218 0.00375 3.81728 X26 -5.98224 0.00000 0.00000 0.00751 0.00784 -5.97440 Y26 -0.47892 0.00000 0.00000 0.00569 0.00653 -0.47240 Z26 -1.15372 0.00008 0.00000 -0.00523 -0.00589 -1.15961 X27 -6.17963 0.00003 0.00000 -0.00152 -0.00378 -6.18341 Y27 -4.99857 0.00001 0.00000 0.00724 0.00822 -4.99035 Z27 -1.38201 -0.00001 0.00000 -0.01302 -0.01423 -1.39624 X28 -5.16517 -0.00001 0.00000 -0.00670 -0.01020 -5.17536 Y28 -6.74829 0.00004 0.00000 0.00455 0.00489 -6.74340 Z28 -1.01078 0.00000 0.00000 -0.01265 -0.01353 -1.02430 X29 -7.88699 0.00001 0.00000 -0.00435 -0.00715 -7.89414 Y29 -4.96625 0.00001 0.00000 0.00992 0.01182 -4.95444 Z29 -0.23755 -0.00001 0.00000 -0.01741 -0.01947 -0.25702 X30 -6.69534 0.00001 0.00000 0.00386 0.00263 -6.69271 Y30 -4.93098 0.00000 0.00000 0.01093 0.01242 -4.91856 Z30 -3.37200 0.00004 0.00000 -0.01415 -0.01561 -3.38761 X31 -8.90579 0.00002 0.00000 0.01060 0.01182 -8.89397 Y31 2.42855 0.00000 0.00000 0.00776 0.01018 2.43873 Z31 0.54974 -0.00001 0.00000 -0.00438 -0.00621 0.54353 X32 -10.33454 0.00004 0.00000 0.00877 0.00912 -10.32542 Y32 0.94832 0.00004 0.00000 0.00972 0.01299 0.96131 Z32 0.51411 0.00000 0.00000 -0.00509 -0.00778 0.50633 X33 -9.32340 0.00004 0.00000 0.01230 0.01351 -9.30988 Y33 3.71270 -0.00006 0.00000 0.00752 0.01003 3.72273 Z33 2.10384 -0.00005 0.00000 -0.00410 -0.00601 2.09783 X34 -9.00827 0.00000 0.00000 0.01203 0.01476 -8.99351 Y34 3.48821 -0.00007 0.00000 0.00830 0.01095 3.49916 Z34 -1.21618 0.00010 0.00000 -0.00385 -0.00563 -1.22181 X35 -1.30935 0.00002 0.00000 0.00266 0.00134 -1.30801 Y35 -5.34767 0.00004 0.00000 -0.00151 -0.00322 -5.35089 Z35 -3.71058 -0.00001 0.00000 -0.00137 -0.00019 -3.71077 X36 0.20053 -0.00002 0.00000 0.01807 0.02244 0.22297 Y36 6.89796 -0.00002 0.00000 -0.00832 -0.01126 6.88670 Z36 -0.42876 0.00003 0.00000 -0.00381 -0.00066 -0.42942 X37 3.92611 -0.00001 0.00000 -0.00019 -0.00202 3.92409 Y37 -4.83018 0.00004 0.00000 -0.01883 -0.02382 -4.85400 Z37 -2.11520 0.00000 0.00000 0.01843 0.02227 -2.09293 X38 3.52203 0.00001 0.00000 -0.01816 -0.02162 3.50040 Y38 -3.02194 0.00003 0.00000 -0.01291 -0.01819 -3.04013 Z38 3.33848 -0.00007 0.00000 0.01688 0.02069 3.35917 X39 -0.55050 -0.00002 0.00000 0.00730 0.00705 -0.54345 Y39 -4.87590 0.00001 0.00000 -0.00049 -0.00249 -4.87839 Z39 -5.30453 0.00004 0.00000 0.00137 0.00298 -5.30155 X40 6.03412 0.00138 0.00000 -0.00536 -0.00209 6.03203 Y40 1.33702 -0.00007 0.00000 -0.00095 -0.00693 1.33009 Z40 -4.93505 0.00022 0.00000 0.02504 0.03054 -4.90451 X41 7.06533 -0.00036 0.00000 -0.05679 -0.05266 7.01267 Y41 3.57376 -0.00065 0.00000 0.04185 0.03519 3.60895 Z41 -3.87212 0.00020 0.00000 -0.03082 -0.02461 -3.89673 X42 5.48854 0.00018 0.00000 -0.08404 -0.07940 5.40915 Y42 4.81729 -0.00043 0.00000 0.01217 0.00642 4.82371 Z42 -3.41570 -0.00013 0.00000 -0.05501 -0.04948 -3.46518 X43 8.12222 -0.00038 0.00000 -0.04775 -0.04468 8.07754 Y43 3.18086 0.00002 0.00000 0.10522 0.09774 3.27860 Z43 -2.13870 -0.00048 0.00000 -0.02695 -0.02024 -2.15894 X44 8.30189 0.00024 0.00000 -0.07998 -0.07459 8.22731 Y44 4.55210 0.00008 0.00000 0.03947 0.03221 4.58430 Z44 -5.20216 -0.00020 0.00000 -0.05474 -0.04783 -5.24999 X45 7.39329 -0.00111 0.00000 0.01665 0.01949 7.41278 Y45 0.22201 0.00110 0.00000 0.02901 0.02224 0.24426 Z45 -5.37067 0.00037 0.00000 0.03421 0.04029 -5.33038 Item Value Threshold Converged? Maximum Force 0.001378 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.097744 0.001800 NO RMS Displacement 0.019838 0.001200 NO Predicted change in Energy=-1.276492D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903179 1.359732 1.009254 2 6 0 -2.249026 1.767102 0.452482 3 1 0 -2.137761 2.138049 -0.566852 4 1 0 -2.604075 2.599210 1.063965 5 6 0 -3.327652 0.682510 0.460218 6 1 0 -3.294065 0.133091 1.406980 7 6 0 -2.437744 -1.424314 -0.359537 8 1 0 -2.174669 -1.494610 0.700469 9 6 0 -1.134522 -1.338812 -1.103062 10 1 0 -1.044765 -0.588920 -1.876077 11 6 0 0.001846 -2.193722 -0.842092 12 6 0 1.407392 -1.711202 -1.068585 13 1 0 1.483155 -1.179199 -2.020764 14 6 0 1.869219 -0.736152 0.014997 15 1 0 2.913546 -0.500759 -0.164343 16 6 0 1.087933 0.565674 0.009719 17 1 0 1.225370 0.970295 -0.998766 18 6 0 1.454307 1.623354 1.037191 19 1 0 2.323167 2.209327 0.752910 20 1 0 1.638699 1.167458 2.010368 21 6 0 0.174898 2.438669 1.120132 22 1 0 0.079507 3.016780 2.031731 23 8 0 -0.304334 0.328394 0.213170 24 1 0 -0.107620 -2.848995 0.014943 25 1 0 -1.037927 0.958530 2.020018 26 8 0 -3.161514 -0.249982 -0.613639 27 6 0 -3.272119 -2.640781 -0.738858 28 1 0 -2.738683 -3.568451 -0.542037 29 1 0 -4.177399 -2.621775 -0.136007 30 1 0 -3.541631 -2.602789 -1.792645 31 6 0 -4.706486 1.290521 0.287621 32 1 0 -5.463975 0.508706 0.267941 33 1 0 -4.926579 1.969984 1.110123 34 1 0 -4.759158 1.851674 -0.646554 35 8 0 -0.692168 -2.831567 -1.963653 36 17 0 0.117989 3.644284 -0.227239 37 1 0 2.076539 -2.568629 -1.107530 38 35 0 1.852333 -1.608765 1.777594 39 1 0 -0.287579 -2.581533 -2.805460 40 8 0 3.192014 0.703854 -2.595353 41 6 0 3.710944 1.909773 -2.062059 42 1 0 2.862397 2.552597 -1.833694 43 1 0 4.274449 1.734963 -1.142461 44 1 0 4.353702 2.425909 -2.778174 45 1 0 3.922672 0.129256 -2.820716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512366 0.000000 3 H 2.148042 1.090424 0.000000 4 H 2.105314 1.091959 1.757750 0.000000 5 C 2.576459 1.529652 2.142267 2.135840 0.000000 6 H 2.716463 2.161750 3.041859 2.583696 1.095147 7 C 3.461126 3.298503 3.580978 4.271155 2.429535 8 H 3.139953 3.271970 3.847555 4.132297 2.475266 9 C 3.434755 3.648087 3.658220 4.729018 3.367404 10 H 3.484599 3.524666 3.216376 4.608630 3.505194 11 C 4.107748 4.736082 4.839207 5.778934 4.588494 12 C 4.368843 5.270829 5.257051 6.262531 5.521570 13 H 4.617551 5.359740 5.121429 6.363756 5.724081 14 C 3.614895 4.839175 4.965428 5.677617 5.405395 15 H 4.405240 5.672373 5.713233 6.446913 6.383005 16 C 2.365190 3.574180 3.634543 4.344839 4.440044 17 H 2.952037 3.848694 3.586203 4.644661 4.789725 18 C 2.372343 3.751962 3.967470 4.174143 4.907669 19 H 3.346167 4.603343 4.652605 4.952422 5.860768 20 H 2.738674 4.230955 4.673945 4.576759 5.225206 21 C 1.529264 2.602339 2.878312 2.784173 3.973341 22 H 2.181040 3.078602 3.527192 2.883149 4.418960 23 O 1.433884 2.430839 2.691606 3.342045 3.053994 24 H 4.397153 5.107388 5.415771 6.084050 4.799833 25 H 1.095793 2.139560 3.048409 2.461440 2.784241 26 O 3.213260 2.457209 2.598644 3.353056 1.431891 27 C 4.967080 4.679257 4.914628 5.581573 3.533430 28 H 5.482935 5.449492 5.738107 6.374748 4.407048 29 H 5.280581 4.829822 5.196313 5.583364 3.463502 30 H 5.523915 5.080095 5.094012 6.008329 3.989281 31 C 3.871782 2.508669 2.836684 2.595286 1.516790 32 H 4.698368 3.457386 3.796754 3.630825 2.151989 33 H 4.070667 2.764587 3.258526 2.406674 2.153261 34 H 4.225197 2.741495 2.638197 2.851152 2.154321 35 O 5.142927 5.423032 5.360772 6.505013 5.016938 36 Cl 2.791214 3.096545 2.733585 3.188890 4.595339 37 H 5.365772 6.320024 6.340779 7.302745 6.498693 38 Br 4.122520 5.474810 5.954486 6.170567 5.815296 39 H 5.519473 5.776858 5.541570 6.868675 5.528171 40 O 5.494904 6.326508 5.880326 7.111795 7.200209 41 C 5.570066 6.470279 6.041118 7.080030 7.576932 42 H 4.866707 5.654224 5.174777 6.187157 6.861193 43 H 5.619476 6.715698 6.450600 7.275255 7.840165 44 H 6.566288 7.380189 6.863811 7.950015 8.516445 45 H 6.282642 7.175390 6.770820 7.986855 7.977332 6 7 8 9 10 6 H 0.000000 7 C 2.505868 0.000000 8 H 2.098002 1.094424 0.000000 9 C 3.623594 1.502841 2.087799 0.000000 10 H 4.044640 2.222199 2.955596 1.080715 0.000000 11 C 4.619027 2.603161 2.757802 1.445790 2.177133 12 C 5.624370 3.920475 4.000953 2.569278 2.815073 13 H 6.024397 4.265350 4.569931 2.778468 2.599951 14 C 5.417813 4.377645 4.171110 3.261244 3.476944 15 H 6.434691 5.433908 5.256003 4.239148 4.313471 16 C 4.619672 4.065317 3.920010 3.131238 3.072087 17 H 5.187852 4.422801 4.530278 3.303323 2.890387 18 C 4.990456 5.136846 4.796305 4.478520 4.430197 19 H 6.024272 6.091565 5.826871 5.290514 5.107321 20 H 5.076037 5.380624 4.831584 4.864729 5.038878 21 C 4.175126 4.892643 4.600789 4.574553 4.430704 22 H 4.481848 5.637201 5.215957 5.501997 5.434705 23 O 3.225184 2.819826 2.656869 2.280626 2.398886 24 H 4.580833 2.756706 2.564565 2.141288 3.092270 25 H 2.479379 3.646877 3.008535 3.878239 4.192159 26 O 2.060876 1.402664 2.061514 2.352400 2.487822 27 C 3.507059 1.523108 2.142374 2.529247 3.234889 28 H 4.220015 2.172832 2.482489 2.803458 3.677857 29 H 3.278776 2.123741 2.445633 3.440972 4.119919 30 H 4.217099 2.158974 3.051600 2.804877 3.208889 31 C 2.141855 3.596712 3.786489 4.648260 4.649956 32 H 2.479316 3.645321 3.875551 4.902768 5.032993 33 H 2.475359 4.458189 4.443448 5.497819 5.525745 34 H 3.052381 4.025350 4.437530 4.850319 4.611393 35 O 5.188470 2.756916 3.329085 1.778936 2.271885 36 Cl 5.161517 5.678024 5.703082 5.212206 4.689422 37 H 6.516550 4.716747 4.742904 3.438514 3.775241 38 Br 5.445808 4.796469 4.170129 4.158408 4.773109 39 H 5.844038 3.456140 4.127233 2.271525 2.325422 40 O 7.642882 6.420447 6.670605 5.011818 4.487640 41 C 8.016294 7.198686 7.339061 5.911981 5.375391 42 H 7.366002 6.788259 6.940742 5.626033 5.013665 43 H 8.145431 7.459728 7.444303 6.221463 5.850868 44 H 9.014481 8.172990 8.372040 6.862924 6.248714 45 H 8.363894 6.994704 7.225874 5.539022 5.107206 11 12 13 14 15 11 C 0.000000 12 C 1.503225 0.000000 13 H 2.147744 1.093349 0.000000 14 C 2.519166 1.529104 2.118882 0.000000 15 H 3.435617 2.133384 2.439795 1.085445 0.000000 16 C 3.085358 2.539481 2.706224 1.518284 2.121424 17 H 3.395963 2.688575 2.394005 2.086676 2.389603 18 C 4.495711 3.944079 4.148039 2.604669 2.843399 19 H 5.226797 4.418941 4.458812 3.070249 2.921381 20 H 4.702483 4.221391 4.667014 2.767377 3.022838 21 C 5.033817 4.850872 4.966461 3.764510 4.217855 22 H 5.950985 5.807672 5.999932 4.621123 5.022708 23 O 2.751072 2.955141 3.233948 2.428346 3.344363 24 H 1.084378 2.182629 3.076181 2.893441 3.830639 25 H 4.382863 4.758836 5.220504 3.917085 4.745007 26 O 3.719834 4.818407 4.941295 5.093115 6.096811 27 C 3.305959 4.782327 5.137328 5.534371 6.570556 28 H 3.080652 4.573464 5.071399 5.437369 6.442133 29 H 4.260032 5.734870 6.138013 6.335611 7.401419 30 H 3.691492 5.080553 5.227535 6.002433 6.981347 31 C 5.965283 6.944721 7.052647 6.886337 7.840781 32 H 6.197620 7.343704 7.506652 7.442405 8.449186 33 H 6.740694 7.643107 7.797724 7.396306 8.318436 34 H 6.250650 7.134321 7.073975 7.146319 8.039705 35 O 1.465060 2.542542 2.732328 3.855714 4.655251 36 Cl 5.871443 5.572401 5.324134 4.723738 5.000047 37 H 2.124938 1.088326 1.765394 2.158940 2.422038 38 Br 3.260250 2.882569 3.840357 1.966847 2.474867 39 H 2.022122 2.578204 2.391190 4.001524 4.642448 40 O 4.652638 3.368737 2.606960 3.261492 2.727352 41 C 5.664309 4.405088 3.808739 3.834974 3.169832 42 H 5.629705 4.569728 3.982914 3.901273 3.480278 43 H 5.812050 4.483473 4.129779 3.637478 2.794142 44 H 6.635364 5.359023 4.670173 4.896232 4.179899 45 H 4.968305 3.575456 2.881531 3.606504 2.910597 16 17 18 19 20 16 C 0.000000 17 H 1.095285 0.000000 18 C 1.519412 2.150353 0.000000 19 H 2.186260 2.410131 1.085864 0.000000 20 H 2.160574 3.043781 1.090374 1.770647 0.000000 21 C 2.361093 2.783764 1.519376 2.191463 2.133357 22 H 3.333673 3.832103 2.195637 2.705803 2.418993 23 O 1.426921 2.054464 2.334255 3.276125 2.776567 24 H 3.617919 4.170305 4.846288 5.660384 4.812821 25 H 2.952104 3.773023 2.760284 3.803553 2.684785 26 O 4.371689 4.569699 5.247897 6.164202 5.651246 27 C 5.463678 5.773632 6.608804 7.553552 6.795370 28 H 5.660249 6.043388 6.857840 7.789862 6.935783 29 H 6.156686 6.545015 7.149378 8.147827 7.265824 30 H 5.892413 6.010114 7.129351 8.002010 7.450737 31 C 5.846189 6.078178 6.215143 7.104697 6.576045 32 H 6.557242 6.823851 7.049596 7.985418 7.342887 33 H 6.273542 6.579761 6.390710 7.262486 6.675130 34 H 6.022704 6.059328 6.441605 7.228122 6.961319 35 O 4.313260 4.366019 5.784353 6.471676 6.100654 36 Cl 3.236476 2.995290 2.732889 2.807597 3.667984 37 H 3.471230 3.641469 4.749707 5.133315 4.885830 38 Br 2.904802 3.840939 3.339643 3.981142 2.794143 39 H 4.440966 4.262469 5.956610 6.513857 6.399819 40 O 3.351514 2.547110 4.130433 3.772560 4.882661 41 C 3.602645 2.862043 3.844450 3.152730 4.629243 42 H 3.239561 2.425003 3.329894 2.664418 4.265309 43 H 3.584500 3.146784 3.566026 2.761332 4.148442 44 H 4.679537 3.882212 4.858765 4.079036 5.646687 45 H 4.029587 3.361888 4.817531 4.433500 5.443691 21 22 23 24 25 21 C 0.000000 22 H 1.083663 0.000000 23 O 2.346381 3.268320 0.000000 24 H 5.409311 6.205624 3.189638 0.000000 25 H 2.114605 2.342049 2.049372 4.402617 0.000000 26 O 4.622385 5.307912 3.030116 4.059095 3.592529 27 C 6.413936 7.135654 4.304660 3.259696 5.055496 28 H 6.880208 7.611291 4.656372 2.783943 5.472682 29 H 6.791794 7.390104 4.881193 4.078911 5.227169 30 H 6.907471 7.701821 4.805748 3.888499 5.786874 31 C 5.083230 5.378440 4.506681 6.193506 4.070594 32 H 6.020621 6.334950 5.163081 6.326824 4.781424 33 H 5.122971 5.196733 4.986430 6.902488 4.119776 34 H 5.273581 5.651846 4.785913 6.646102 4.664319 35 O 6.167408 7.124727 3.856725 2.063212 5.509448 36 Cl 1.808909 2.344821 3.371564 6.501709 3.687760 37 H 5.801012 6.711176 3.975619 2.471659 5.649982 38 Br 4.430324 4.960158 3.294119 2.913164 3.873419 39 H 6.389568 7.407717 4.192861 2.838767 6.031608 40 O 5.090913 6.037153 4.500358 5.506720 6.265692 41 C 4.786407 5.583181 4.878513 6.445250 6.334034 42 H 3.995086 4.785546 4.377776 6.435500 5.710050 43 H 4.735066 5.414433 4.978095 6.446300 6.231008 44 H 5.714836 6.461660 5.919883 7.451813 7.365155 45 H 5.908425 6.830370 5.206891 5.757968 6.980541 26 27 28 29 30 26 O 0.000000 27 C 2.396630 0.000000 28 H 3.346065 1.088055 0.000000 29 H 2.624034 1.087807 1.769452 0.000000 30 H 2.658993 1.088369 1.772357 1.774545 0.000000 31 C 2.360584 4.308852 5.307560 3.970573 4.565332 32 H 2.579558 3.967007 4.970562 3.408571 4.197954 33 H 3.318894 5.235945 6.179869 4.816467 5.590563 34 H 2.640172 4.733071 5.785413 4.539917 4.757955 35 O 3.819004 2.862283 2.598502 3.940956 2.863742 36 Cl 5.105854 7.159373 7.764227 7.597510 7.407376 37 H 5.749543 5.361833 4.950332 6.329172 5.659892 38 Br 5.718649 5.801516 5.504406 6.406693 6.544428 39 H 4.301129 3.630679 3.479225 4.717870 3.408093 40 O 6.723415 7.511202 7.592224 8.450824 7.544547 41 C 7.348002 8.439287 8.597622 9.298954 8.546089 42 H 6.755034 8.111850 8.396887 8.900280 8.221390 43 H 7.714480 8.732738 8.813101 9.561791 8.962697 44 H 8.265838 9.379941 9.551680 10.258647 9.412511 45 H 7.429718 7.985753 7.952300 8.965879 8.014787 31 32 33 34 35 31 C 0.000000 32 H 1.088767 0.000000 33 H 1.089320 1.770141 0.000000 34 H 1.091032 1.771054 1.768599 0.000000 35 O 6.178560 6.237594 7.101635 6.340971 0.000000 36 Cl 5.392665 6.421478 5.480828 5.213045 6.753379 37 H 7.927731 8.259616 8.634850 8.153424 2.909952 38 Br 7.324206 7.764735 7.694583 7.846206 4.686860 39 H 6.639781 6.766864 7.587385 6.656517 0.966876 40 O 8.428643 9.119357 9.013610 8.266586 5.290096 41 C 8.761142 9.569276 9.201802 8.587762 6.471274 42 H 7.961206 8.827391 8.347073 7.745237 6.452988 43 H 9.104936 9.916141 9.475668 9.047961 6.796679 44 H 9.631990 10.456638 10.072256 9.376448 7.332483 45 H 9.245143 9.889031 9.856420 9.114159 5.549575 36 37 38 39 40 36 Cl 0.000000 37 H 6.573516 0.000000 38 Br 5.884031 3.048859 0.000000 39 H 6.750741 2.910702 5.150717 0.000000 40 O 4.868646 3.763914 5.124999 4.790144 0.000000 41 C 4.391403 4.861943 5.529691 6.059097 1.417015 42 H 3.362179 5.231811 5.601658 6.101309 2.026480 43 H 4.664686 4.832487 5.057063 6.496907 2.084645 44 H 5.092443 5.737764 6.579549 6.827643 2.085286 45 H 5.792854 3.690772 5.333993 5.007477 0.956459 41 42 43 44 45 41 C 0.000000 42 H 1.088764 0.000000 43 H 1.092592 1.772067 0.000000 44 H 1.091950 1.769770 1.777426 0.000000 45 H 1.946955 2.823293 2.349167 2.337138 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 0.859914 1.384544 -0.995671 2 6 0 2.182993 1.833452 -0.416712 3 1 0 2.044801 2.191900 0.603800 4 1 0 2.517517 2.682335 -1.016601 5 6 0 3.298492 0.786792 -0.417592 6 1 0 3.297097 0.244391 -1.368984 7 6 0 2.470675 -1.356167 0.373031 8 1 0 2.224954 -1.426722 -0.691115 9 6 0 1.155062 -1.321798 1.098641 10 1 0 1.028680 -0.581866 1.876120 11 6 0 0.052684 -2.213190 0.814932 12 6 0 -1.371725 -1.781304 1.025217 13 1 0 -1.479078 -1.260123 1.980339 14 6 0 -1.851889 -0.813827 -0.057183 15 1 0 -2.906125 -0.616069 0.109154 16 6 0 -1.116247 0.514073 -0.030689 17 1 0 -1.281608 0.905360 0.978865 18 6 0 -1.504662 1.566954 -1.054988 19 1 0 -2.397140 2.120253 -0.778506 20 1 0 -1.659624 1.113036 -2.034202 21 6 0 -0.253190 2.426552 -1.113424 22 1 0 -0.165185 3.015128 -2.019050 23 8 0 0.286089 0.326624 -0.216214 24 1 0 0.196656 -2.857189 -0.045541 25 1 0 1.022502 0.996599 -2.007514 26 8 0 3.149790 -0.159722 0.646508 27 6 0 3.341271 -2.546241 0.754666 28 1 0 2.843031 -3.490091 0.543083 29 1 0 4.253648 -2.491050 0.164882 30 1 0 3.594628 -2.507696 1.812433 31 6 0 4.652937 1.440531 -0.220728 32 1 0 5.436668 0.685159 -0.196393 33 1 0 4.860812 2.133957 -1.034710 34 1 0 4.673172 1.995420 0.718441 35 8 0 0.752681 -2.835983 1.941223 36 17 0 -0.256758 3.622227 0.243963 37 1 0 -2.011291 -2.661583 1.047990 38 35 0 -1.780321 -1.670732 -1.826103 39 1 0 0.328019 -2.607017 2.779129 40 8 0 -3.259871 0.558080 2.545275 41 6 0 -3.812736 1.749761 2.014080 42 1 0 -2.983837 2.423324 1.802785 43 1 0 -4.357015 1.563239 1.085249 44 1 0 -4.482858 2.237490 2.725003 45 1 0 -3.973281 -0.043211 2.755773 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2526424 0.2090616 0.1595290 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 2488.1425077762 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 = 2488.0980166005 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= 1.10D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.57D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002171 -0.000397 -0.001718 Ang= 0.32 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 7.33D-15 for 2904. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2907 1658. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2904. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2251 474. Error on total polarization charges = 0.01632 SCF Done: E(RwB97XD) = -3883.72107698 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 -0.000008135 -0.000007558 0.000013252 2 6 0.000018725 -0.000026767 0.000002078 3 1 -0.000008949 -0.000002490 0.000002086 4 1 0.000003064 0.000014620 0.000020005 5 6 -0.000011678 0.000004246 0.000018321 6 1 0.000003639 0.000009951 -0.000010782 7 6 0.000020255 -0.000000364 0.000018725 8 1 0.000003100 -0.000005476 0.000006320 9 6 -0.000011968 0.000008001 -0.000005236 10 1 -0.000000318 0.000013248 0.000002572 11 6 0.000007938 0.000000173 -0.000006814 12 6 0.000002342 0.000004854 -0.000002511 13 1 -0.000013146 0.000003058 -0.000016229 14 6 -0.000007852 -0.000006811 -0.000002928 15 1 0.000005328 -0.000017706 0.000007015 16 6 0.000002542 0.000000800 0.000008069 17 1 -0.000001145 0.000003114 -0.000011611 18 6 0.000010009 0.000000941 0.000007228 19 1 -0.000005746 0.000000785 -0.000005648 20 1 -0.000002304 0.000008413 -0.000012437 21 6 -0.000001452 -0.000000082 -0.000000159 22 1 0.000001680 0.000004306 -0.000003213 23 8 -0.000044405 -0.000006914 -0.000006209 24 1 -0.000000197 -0.000012147 0.000013414 25 1 0.000012825 0.000008580 -0.000022847 26 8 -0.000020207 0.000015911 -0.000014299 27 6 -0.000016072 -0.000007808 0.000000121 28 1 0.000007324 -0.000019294 0.000002756 29 1 -0.000003027 -0.000005550 0.000000588 30 1 -0.000002749 0.000000290 -0.000001366 31 6 0.000026864 -0.000020060 -0.000004044 32 1 0.000015395 0.000001897 0.000004360 33 1 0.000002029 0.000005389 0.000016900 34 1 -0.000001959 -0.000013605 0.000025478 35 8 -0.000020017 -0.000011837 0.000033845 36 17 -0.000018213 -0.000007245 0.000024561 37 1 0.000003682 -0.000004648 -0.000001400 38 35 0.000016759 -0.000008974 -0.000012284 39 1 0.000021219 -0.000003360 -0.000029776 40 8 -0.000488133 -0.000261768 -0.000157385 41 6 0.000049627 0.000263654 -0.000139589 42 1 -0.000150398 0.000237541 0.000007833 43 1 0.000296488 -0.000015263 0.000443799 44 1 0.000032846 0.000141306 -0.000083254 45 1 0.000274390 -0.000285350 -0.000129304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488133 RMS 0.000086343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 24 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 9 10 11 12 13 14 15 16 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02927 0.00007 0.00027 0.00040 0.00060 Eigenvalues --- 0.00076 0.00089 0.00130 0.00161 0.00194 Eigenvalues --- 0.00229 0.00275 0.00288 0.00318 0.00459 Eigenvalues --- 0.00522 0.00709 0.00776 0.00961 0.01065 Eigenvalues --- 0.01167 0.01193 0.01514 0.01614 0.01891 Eigenvalues --- 0.02003 0.02050 0.02275 0.02542 0.02625 Eigenvalues --- 0.02819 0.03297 0.03493 0.03629 0.03941 Eigenvalues --- 0.04226 0.04628 0.04941 0.04978 0.05022 Eigenvalues --- 0.05232 0.05298 0.05515 0.05745 0.05922 Eigenvalues --- 0.06052 0.06228 0.06296 0.06457 0.06792 Eigenvalues --- 0.07076 0.07276 0.07665 0.08285 0.08798 Eigenvalues --- 0.09357 0.09438 0.09530 0.09669 0.09781 Eigenvalues --- 0.09998 0.10716 0.11239 0.11421 0.11627 Eigenvalues --- 0.12650 0.13117 0.13165 0.13373 0.13668 Eigenvalues --- 0.13948 0.14827 0.15488 0.16158 0.16821 Eigenvalues --- 0.17682 0.18393 0.18787 0.19055 0.19312 Eigenvalues --- 0.20868 0.21981 0.24355 0.25140 0.25778 Eigenvalues --- 0.28018 0.31272 0.32779 0.34835 0.36142 Eigenvalues --- 0.37257 0.40155 0.43374 0.45854 0.48296 Eigenvalues --- 0.51206 0.52385 0.56118 0.59090 0.60535 Eigenvalues --- 0.63169 0.65619 0.67510 0.69658 0.72569 Eigenvalues --- 0.73166 0.74193 0.74899 0.76778 0.77573 Eigenvalues --- 0.80356 0.81783 0.82493 0.83430 0.84745 Eigenvalues --- 0.85077 0.86440 0.86799 0.87159 0.87783 Eigenvalues --- 0.88741 0.89183 0.89868 0.92572 0.93310 Eigenvalues --- 0.94311 1.07382 1.11117 1.15328 Eigenvectors required to have negative eigenvalues: Y9 Z9 Y35 X35 X39 1 0.43552 0.41551 -0.38441 0.37798 0.18720 Z11 Y7 Z8 X27 Z7 1 -0.17784 0.13680 0.13540 0.11175 0.11136 RFO step: Lambda0=6.216074443D-10 Lambda=-6.92013236D-06. Linear search not attempted -- option 19 set. TrRot= 0.000422 -0.002510 0.001989 0.847265 -0.000338 -0.847585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.70676 -0.00001 0.00000 0.00533 0.00614 -1.70062 Y1 2.56952 -0.00001 0.00000 -0.00384 -0.00629 2.56323 Z1 1.90721 0.00001 0.00000 0.00012 0.00238 1.90959 X2 -4.25004 0.00002 0.00000 0.01021 0.01151 -4.23853 Y2 3.33934 -0.00003 0.00000 0.00118 -0.00019 3.33915 Z2 0.85507 0.00000 0.00000 -0.00789 -0.00600 0.84906 X3 -4.03978 -0.00001 0.00000 0.01731 0.01927 -4.02052 Y3 4.04033 0.00000 0.00000 -0.00234 -0.00329 4.03704 Z3 -1.07120 0.00000 0.00000 -0.00838 -0.00626 -1.07746 X4 -4.92099 0.00000 0.00000 0.01119 0.01274 -4.90825 Y4 4.91179 0.00001 0.00000 0.00478 0.00333 4.91512 Z4 2.01060 0.00002 0.00000 -0.01225 -0.01012 2.00049 X5 -6.28835 -0.00001 0.00000 0.00488 0.00552 -6.28283 Y5 1.28976 0.00000 0.00000 0.00653 0.00581 1.29557 Z5 0.86969 0.00002 0.00000 -0.01028 -0.00936 0.86032 X6 -6.22488 0.00000 0.00000 -0.00201 -0.00210 -6.22698 Y6 0.25151 0.00001 0.00000 0.00861 0.00741 0.25892 Z6 2.65881 -0.00001 0.00000 -0.00883 -0.00817 2.65064 X7 -4.60667 0.00002 0.00000 -0.00107 -0.00135 -4.60802 Y7 -2.69156 0.00000 0.00000 0.00047 -0.00040 -2.69196 Z7 -0.67943 0.00002 0.00000 -0.00146 -0.00118 -0.68061 X8 -4.10953 0.00000 0.00000 -0.00574 -0.00651 -4.11604 Y8 -2.82440 -0.00001 0.00000 0.00182 0.00029 -2.82412 Z8 1.32370 0.00001 0.00000 -0.00020 0.00016 1.32385 X9 -2.14394 -0.00001 0.00000 0.00225 0.00233 -2.14161 Y9 -2.52999 0.00001 0.00000 -0.00677 -0.00807 -2.53805 Z9 -2.08449 -0.00001 0.00000 0.00343 0.00430 -2.08018 X10 -1.97432 0.00000 0.00000 0.00853 0.00939 -1.96493 Y10 -1.11290 0.00001 0.00000 -0.00875 -0.00973 -1.12263 Z10 -3.54527 0.00000 0.00000 0.00214 0.00341 -3.54186 X11 0.00349 0.00001 0.00000 -0.00174 -0.00230 0.00119 Y11 -4.14553 0.00000 0.00000 -0.01027 -0.01238 -4.15792 Z11 -1.59132 -0.00001 0.00000 0.00976 0.01070 -1.58063 X12 2.65959 0.00000 0.00000 0.00050 0.00033 2.65992 Y12 -3.23370 0.00000 0.00000 -0.01565 -0.01850 -3.25220 Z12 -2.01933 0.00000 0.00000 0.01157 0.01333 -2.00600 X13 2.80276 -0.00001 0.00000 0.00359 0.00415 2.80690 Y13 -2.22836 0.00000 0.00000 -0.01709 -0.01954 -2.24790 Z13 -3.81869 -0.00002 0.00000 0.01085 0.01290 -3.80580 X14 3.53231 -0.00001 0.00000 0.00140 0.00137 3.53368 Y14 -1.39113 -0.00001 0.00000 -0.01570 -0.01935 -1.41048 Z14 0.02834 0.00000 0.00000 0.01119 0.01362 0.04196 X15 5.50580 0.00001 0.00000 0.00249 0.00267 5.50847 Y15 -0.94630 -0.00002 0.00000 -0.01881 -0.02301 -0.96930 Z15 -0.31056 0.00001 0.00000 0.01342 0.01639 -0.29417 X16 2.05590 0.00000 0.00000 0.00518 0.00594 2.06183 Y16 1.06897 0.00000 0.00000 -0.01355 -0.01673 1.05224 Z16 0.01837 0.00001 0.00000 0.00785 0.01057 0.02893 X17 2.31561 0.00000 0.00000 0.00853 0.00996 2.32557 Y17 1.83359 0.00000 0.00000 -0.01581 -0.01859 1.81500 Z17 -1.88739 -0.00001 0.00000 0.00753 0.01050 -1.87690 X18 2.74824 0.00001 0.00000 0.00690 0.00786 2.75610 Y18 3.06769 0.00000 0.00000 -0.01327 -0.01716 3.05053 Z18 1.96001 0.00001 0.00000 0.00676 0.01014 1.97015 X19 4.39015 -0.00001 0.00000 0.00975 0.01118 4.40133 Y19 4.17502 0.00000 0.00000 -0.01719 -0.02147 4.15356 Z19 1.42279 -0.00001 0.00000 0.00734 0.01136 1.43416 X20 3.09669 0.00000 0.00000 0.00295 0.00322 3.09992 Y20 2.20618 0.00001 0.00000 -0.01221 -0.01667 2.18950 Z20 3.79905 -0.00001 0.00000 0.00802 0.01126 3.81030 X21 0.33051 0.00000 0.00000 0.00978 0.01120 0.34171 Y21 4.60842 0.00000 0.00000 -0.00827 -0.01142 4.59699 Z21 2.11674 0.00000 0.00000 0.00242 0.00565 2.12239 X22 0.15025 0.00000 0.00000 0.00937 0.01075 0.16100 Y22 5.70089 0.00000 0.00000 -0.00719 -0.01072 5.69016 Z22 3.83941 0.00000 0.00000 0.00168 0.00515 3.84456 X23 -0.57511 -0.00004 0.00000 0.00410 0.00463 -0.57048 Y23 0.62057 -0.00001 0.00000 -0.00918 -0.01161 0.60896 Z23 0.40283 -0.00001 0.00000 0.00621 0.00822 0.41106 X24 -0.20337 0.00000 0.00000 -0.00617 -0.00748 -0.21085 Y24 -5.38382 -0.00001 0.00000 -0.00707 -0.00953 -5.39335 Z24 0.02824 0.00001 0.00000 0.01174 0.01232 0.04056 X25 -1.96140 0.00001 0.00000 -0.00168 -0.00153 -1.96293 Y25 1.81136 0.00001 0.00000 -0.00039 -0.00324 1.80812 Z25 3.81728 -0.00002 0.00000 0.00047 0.00248 3.81976 X26 -5.97440 -0.00002 0.00000 0.00512 0.00566 -5.96874 Y26 -0.47240 0.00002 0.00000 0.00314 0.00283 -0.46957 Z26 -1.15961 -0.00001 0.00000 -0.00733 -0.00679 -1.16640 X27 -6.18341 -0.00002 0.00000 -0.00498 -0.00584 -6.18925 Y27 -4.99035 -0.00001 0.00000 0.00326 0.00308 -4.98727 Z27 -1.39624 0.00000 0.00000 -0.00212 -0.00277 -1.39901 X28 -5.17536 0.00001 0.00000 -0.01030 -0.01181 -5.18717 Y28 -6.74340 -0.00002 0.00000 0.00124 0.00064 -6.74275 Z28 -1.02430 0.00000 0.00000 0.00297 0.00209 -1.02221 X29 -7.89414 0.00000 0.00000 -0.00778 -0.00888 -7.90302 Y29 -4.95444 -0.00001 0.00000 0.00911 0.00919 -4.94525 Z29 -0.25702 0.00000 0.00000 -0.00651 -0.00753 -0.26455 X30 -6.69271 0.00000 0.00000 0.00019 -0.00020 -6.69291 Y30 -4.91856 0.00000 0.00000 0.00160 0.00209 -4.91647 Z30 -3.38761 0.00000 0.00000 -0.00352 -0.00427 -3.39187 X31 -8.89397 0.00003 0.00000 0.00868 0.00977 -8.88420 Y31 2.43873 -0.00002 0.00000 0.01288 0.01307 2.45180 Z31 0.54353 0.00000 0.00000 -0.01795 -0.01733 0.52620 X32 -10.32542 0.00002 0.00000 0.00505 0.00568 -10.31974 Y32 0.96131 0.00000 0.00000 0.01645 0.01712 0.97844 Z32 0.50633 0.00000 0.00000 -0.01992 -0.01999 0.48634 X33 -9.30988 0.00000 0.00000 0.00805 0.00921 -9.30068 Y33 3.72273 0.00001 0.00000 0.01565 0.01559 3.73832 Z33 2.09783 0.00002 0.00000 -0.02033 -0.01948 2.07835 X34 -8.99351 0.00000 0.00000 0.01570 0.01752 -8.97598 Y34 3.49916 -0.00001 0.00000 0.01125 0.01192 3.51108 Z34 -1.22181 0.00003 0.00000 -0.01935 -0.01848 -1.24029 X35 -1.30801 -0.00002 0.00000 -0.00129 -0.00175 -1.30976 Y35 -5.35089 -0.00001 0.00000 -0.01125 -0.01241 -5.36330 Z35 -3.71077 0.00003 0.00000 0.01000 0.01034 -3.70043 X36 0.22297 -0.00002 0.00000 0.01835 0.02107 0.24404 Y36 6.88670 -0.00001 0.00000 -0.00843 -0.01091 6.87579 Z36 -0.42942 0.00002 0.00000 0.00191 0.00570 -0.42372 X37 3.92409 0.00000 0.00000 -0.00249 -0.00316 3.92093 Y37 -4.85400 0.00000 0.00000 -0.01812 -0.02136 -4.87536 Z37 -2.09293 0.00000 0.00000 0.01403 0.01566 -2.07726 X38 3.50040 0.00002 0.00000 -0.00451 -0.00582 3.49458 Y38 -3.04013 -0.00001 0.00000 -0.01389 -0.01837 -3.05850 Z38 3.35917 -0.00001 0.00000 0.01221 0.01421 3.37337 X39 -0.54345 0.00002 0.00000 0.00252 0.00256 -0.54088 Y39 -4.87839 0.00000 0.00000 -0.01698 -0.01798 -4.89637 Z39 -5.30155 -0.00003 0.00000 0.01002 0.01065 -5.29091 X40 6.03203 -0.00049 0.00000 -0.02656 -0.02460 6.00743 Y40 1.33009 -0.00026 0.00000 0.03032 0.02713 1.35722 Z40 -4.90451 -0.00016 0.00000 0.00763 0.01130 -4.89320 X41 7.01267 0.00005 0.00000 -0.02828 -0.02581 6.98686 Y41 3.60895 0.00026 0.00000 0.04660 0.04285 3.65179 Z41 -3.89673 -0.00014 0.00000 -0.02159 -0.01712 -3.91385 X42 5.40915 -0.00015 0.00000 -0.03186 -0.02911 5.38004 Y42 4.82371 0.00024 0.00000 0.03642 0.03307 4.85678 Z42 -3.46518 0.00001 0.00000 -0.00032 0.00410 -3.46108 X43 8.07754 0.00030 0.00000 0.00624 0.00822 8.08576 Y43 3.27860 -0.00002 0.00000 0.06618 0.06164 3.34025 Z43 -2.15894 0.00044 0.00000 -0.03685 -0.03221 -2.19114 X44 8.22731 0.00003 0.00000 -0.06219 -0.05910 8.16820 Y44 4.58430 0.00014 0.00000 0.05025 0.04647 4.63077 Z44 -5.24999 -0.00008 0.00000 -0.04978 -0.04480 -5.29478 X45 7.41278 0.00027 0.00000 -0.02418 -0.02247 7.39031 Y45 0.24426 -0.00029 0.00000 0.03891 0.03539 0.27965 Z45 -5.33038 -0.00013 0.00000 -0.01072 -0.00701 -5.33739 Item Value Threshold Converged? Maximum Force 0.000488 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.061642 0.001800 NO RMS Displacement 0.015970 0.001200 NO Predicted change in Energy=-3.055152D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899927 1.356403 1.010512 2 6 0 -2.242935 1.767001 0.449305 3 1 0 -2.127566 2.136308 -0.570167 4 1 0 -2.597335 2.600971 1.058613 5 6 0 -3.324728 0.685587 0.455264 6 1 0 -3.295176 0.137015 1.402657 7 6 0 -2.438460 -1.424524 -0.360161 8 1 0 -2.178114 -1.494458 0.700554 9 6 0 -1.133289 -1.343080 -1.100785 10 1 0 -1.039798 -0.594071 -1.874272 11 6 0 0.000631 -2.200274 -0.836432 12 6 0 1.407567 -1.720992 -1.061529 13 1 0 1.485350 -1.189538 -2.013940 14 6 0 1.869942 -0.746393 0.022203 15 1 0 2.914958 -0.512934 -0.155669 16 6 0 1.091076 0.556821 0.015311 17 1 0 1.230638 0.960459 -0.993211 18 6 0 1.458465 1.614271 1.042558 19 1 0 2.329086 2.197968 0.758924 20 1 0 1.640405 1.158634 2.016326 21 6 0 0.180824 2.432623 1.123121 22 1 0 0.085196 3.011105 2.034456 23 8 0 -0.301886 0.322250 0.217522 24 1 0 -0.111576 -2.854036 0.021462 25 1 0 -1.038736 0.956814 2.021331 26 8 0 -3.158521 -0.248484 -0.617234 27 6 0 -3.275210 -2.639151 -0.740325 28 1 0 -2.744931 -3.568110 -0.540929 29 1 0 -4.182097 -2.616911 -0.139994 30 1 0 -3.541738 -2.601682 -1.794903 31 6 0 -4.701316 1.297439 0.278450 32 1 0 -5.460969 0.517766 0.257360 33 1 0 -4.921706 1.978234 1.099817 34 1 0 -4.749885 1.857983 -0.656335 35 8 0 -0.693097 -2.838134 -1.958183 36 17 0 0.129139 3.638511 -0.224223 37 1 0 2.074864 -2.579931 -1.099241 38 35 0 1.849253 -1.618486 1.785112 39 1 0 -0.286224 -2.591048 -2.799827 40 8 0 3.178994 0.718211 -2.589372 41 6 0 3.697285 1.932446 -2.071118 42 1 0 2.846992 2.570095 -1.831526 43 1 0 4.278799 1.767583 -1.159504 44 1 0 4.322426 2.450500 -2.801879 45 1 0 3.910781 0.147982 -2.824426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512353 0.000000 3 H 2.147998 1.090423 0.000000 4 H 2.105340 1.091953 1.757703 0.000000 5 C 2.576423 1.529631 2.142265 2.135844 0.000000 6 H 2.716229 2.161700 3.041796 2.583879 1.095152 7 C 3.461125 3.298379 3.580543 4.271156 2.429600 8 H 3.139624 3.271764 3.847044 4.132371 2.475375 9 C 3.435002 3.647835 3.657360 4.728845 3.367371 10 H 3.485095 3.524374 3.215416 4.608257 3.505020 11 C 4.107573 4.735608 4.837982 5.778631 4.588539 12 C 4.369009 5.270187 5.255223 6.262077 5.521494 13 H 4.617215 5.358060 5.118486 6.362143 5.722754 14 C 3.615340 4.838938 4.963964 5.677636 5.405803 15 H 4.405423 5.671680 5.711159 6.446415 6.383054 16 C 2.365132 3.573305 3.632798 4.344123 4.439534 17 H 2.951438 3.846696 3.583172 4.642697 4.788005 18 C 2.372665 3.751751 3.966487 4.174128 4.907780 19 H 3.346349 4.602713 4.651024 4.951954 5.860471 20 H 2.739355 4.231547 4.673692 4.577772 5.226207 21 C 1.529364 2.602246 2.878140 2.784002 3.973294 22 H 2.181048 3.079073 3.527839 2.883827 4.419216 23 O 1.433861 2.430781 2.691536 3.342019 3.053868 24 H 4.396307 5.106831 5.414589 6.083731 4.800152 25 H 1.095762 2.139571 3.048380 2.461567 2.784221 26 O 3.213481 2.457231 2.598522 3.353027 1.431910 27 C 4.967076 4.679208 4.914372 5.581628 3.533520 28 H 5.482868 5.449402 5.737803 6.374785 4.407097 29 H 5.280485 4.829732 5.196079 5.583406 3.463510 30 H 5.524124 5.080231 5.093958 6.008498 3.989546 31 C 3.871685 2.508649 2.836907 2.595108 1.516780 32 H 4.698260 3.457337 3.796848 3.630723 2.151942 33 H 4.070547 2.764706 3.258995 2.406699 2.153305 34 H 4.225179 2.741445 2.638456 2.850710 2.154353 35 O 5.142963 5.422662 5.359978 6.504694 5.016654 36 Cl 2.791338 3.095630 2.732949 3.186820 4.594635 37 H 5.366113 6.319589 6.339026 7.302570 6.498899 38 Br 4.124071 5.476486 5.954906 6.172825 5.817846 39 H 5.520659 5.777384 5.541644 6.869196 5.528513 40 O 5.477595 6.303240 5.852159 7.086505 7.181175 41 C 5.564407 6.454929 6.018579 7.061471 7.566104 42 H 4.856916 5.635114 5.150284 6.163972 6.846234 43 H 5.630031 6.717237 6.443973 7.272950 7.848046 44 H 6.557770 7.358079 6.832397 7.925221 8.497227 45 H 6.269764 7.155890 6.745128 7.965596 7.962285 6 7 8 9 10 6 H 0.000000 7 C 2.505972 0.000000 8 H 2.098208 1.094434 0.000000 9 C 3.623763 1.502874 2.087917 0.000000 10 H 4.044685 2.222260 2.955704 1.080757 0.000000 11 C 4.619392 2.603418 2.758158 1.445835 2.177038 12 C 5.624961 3.920680 4.001670 2.569106 2.814267 13 H 6.023812 4.264562 4.569729 2.777534 2.598165 14 C 5.418903 4.378173 4.172112 3.261370 3.476551 15 H 6.435571 5.434326 5.256985 4.239185 4.312804 16 C 4.619542 4.065013 3.919809 3.130989 3.071758 17 H 5.186640 4.421671 4.529353 3.302425 2.889241 18 C 4.990897 5.136917 4.796443 4.478508 4.430123 19 H 6.024470 6.091329 5.826857 5.290139 5.106719 20 H 5.077426 5.381221 4.832312 4.865011 5.039069 21 C 4.174989 4.892685 4.600556 4.574777 4.431158 22 H 4.481795 5.637184 5.215551 5.502125 5.435170 23 O 3.224693 2.819555 2.655933 2.280897 2.399950 24 H 4.581418 2.757450 2.565190 2.141571 3.092385 25 H 2.479183 3.647123 3.008549 3.878926 4.192967 26 O 2.060885 1.402727 2.061604 2.352345 2.487682 27 C 3.507116 1.523152 2.142446 2.529339 3.235004 28 H 4.219982 2.172916 2.482458 2.803852 3.678341 29 H 3.278797 2.123800 2.445888 3.441074 4.119908 30 H 4.217302 2.159029 3.051675 2.804729 3.208816 31 C 2.141882 3.596863 3.786741 4.648166 4.649595 32 H 2.479382 3.645460 3.875900 4.902665 5.032573 33 H 2.475359 4.458342 4.443680 5.497807 5.525501 34 H 3.052436 4.025576 4.437794 4.850166 4.610931 35 O 5.188215 2.756494 3.328607 1.778788 2.272237 36 Cl 5.160732 5.678501 5.703157 5.213285 4.690824 37 H 6.517562 4.717129 4.743979 3.438321 3.774313 38 Br 5.449147 4.798364 4.172689 4.159304 4.773587 39 H 5.844398 3.456135 4.127278 2.271934 2.326466 40 O 7.628169 6.412214 6.664692 5.006056 4.475674 41 C 8.011566 7.200277 7.344804 5.916508 5.372336 42 H 7.355681 6.786598 6.941449 5.629348 5.012077 43 H 8.160179 7.479978 7.469434 6.242625 5.863086 44 H 9.003232 8.166234 8.371783 6.859285 6.235649 45 H 8.354290 6.989867 7.224800 5.535056 5.095260 11 12 13 14 15 11 C 0.000000 12 C 1.503279 0.000000 13 H 2.147674 1.093426 0.000000 14 C 2.518998 1.529088 2.119001 0.000000 15 H 3.435675 2.133593 2.440235 1.085449 0.000000 16 C 3.084819 2.539327 2.706119 1.518238 2.121357 17 H 3.395251 2.688150 2.393586 2.086412 2.389413 18 C 4.495179 3.943824 4.147800 2.604452 2.842907 19 H 5.226030 4.418313 4.458235 3.069663 2.920396 20 H 4.702058 4.221333 4.667012 2.767371 3.022613 21 C 5.033494 4.850785 4.966185 3.764476 4.217475 22 H 5.950431 5.807455 5.999612 4.620960 5.022256 23 O 2.750539 2.955171 3.234059 2.428371 3.344382 24 H 1.084425 2.182763 3.076294 2.892849 3.830411 25 H 4.383412 4.760154 5.221231 3.918908 4.746703 26 O 3.719915 4.818177 4.939829 5.093352 6.096731 27 C 3.306506 4.782739 5.136770 5.535032 6.571211 28 H 3.081624 4.574506 5.071750 5.438406 6.443359 29 H 4.260730 5.735524 6.137509 6.336586 7.402375 30 H 3.691635 5.080262 5.226255 6.002520 6.981324 31 C 5.965339 6.944416 7.050883 6.886534 7.840507 32 H 6.197838 7.343588 7.505001 7.442825 8.449206 33 H 6.740801 7.642996 7.796193 7.396710 8.318381 34 H 6.250543 7.133545 7.071679 7.145999 8.038765 35 O 1.465076 2.542593 2.732509 3.855707 4.655499 36 Cl 5.872200 5.573126 5.324702 4.724246 4.999998 37 H 2.125006 1.088341 1.765615 2.159049 2.422512 38 Br 3.260119 2.882527 3.840471 1.966933 2.474794 39 H 2.022352 2.578294 2.391719 4.001956 4.643027 40 O 4.657504 3.379640 2.615159 3.267875 2.740136 41 C 5.680588 4.428283 3.826580 3.859709 3.203258 42 H 5.643439 4.591107 4.002772 3.923013 3.509727 43 H 5.843885 4.519262 4.156679 3.676832 2.840511 44 H 6.646096 5.378342 4.681851 4.920390 4.214894 45 H 4.975510 3.587053 2.885925 3.615000 2.924165 16 17 18 19 20 16 C 0.000000 17 H 1.095225 0.000000 18 C 1.519346 2.150286 0.000000 19 H 2.186091 2.409977 1.085878 0.000000 20 H 2.160557 3.043763 1.090382 1.770751 0.000000 21 C 2.361025 2.783566 1.519394 2.191514 2.133364 22 H 3.333505 3.831965 2.195649 2.706144 2.418812 23 O 1.426974 2.054705 2.334274 3.276194 2.776280 24 H 3.616677 4.169109 4.844939 5.658924 4.811490 25 H 2.953000 3.773266 2.761569 3.804781 2.686737 26 O 4.371235 4.568109 5.247983 6.163827 5.652018 27 C 5.463485 5.772678 6.608929 7.553383 6.795996 28 H 5.660336 6.042983 6.858064 7.789924 6.936342 29 H 6.156544 6.543947 7.149634 8.147798 7.266772 30 H 5.892026 6.008920 7.129338 8.001577 7.451177 31 C 5.845473 6.076081 6.215074 7.104108 6.576998 32 H 6.556630 6.821840 7.049640 7.984961 7.343990 33 H 6.272967 6.577839 6.390800 7.262126 6.676304 34 H 6.021707 6.056872 6.441214 7.227058 6.961897 35 O 4.313197 4.365917 5.784252 6.471366 6.100501 36 Cl 3.237208 2.996098 2.733018 2.807402 3.667939 37 H 3.471207 3.641198 4.749587 5.132808 4.885937 38 Br 2.904994 3.840927 3.339883 3.981033 2.794543 39 H 4.441962 4.263558 5.957564 6.514539 6.400574 40 O 3.342128 2.530317 4.117531 3.758073 4.875827 41 C 3.610797 2.861991 3.848185 3.154616 4.640769 42 H 3.247664 2.430288 3.331961 2.667796 4.272475 43 H 3.606621 3.157592 3.581461 2.768931 4.173469 44 H 4.686598 3.879517 4.866338 4.088581 5.663678 45 H 4.022685 3.346137 4.808058 4.420927 5.441407 21 22 23 24 25 21 C 0.000000 22 H 1.083660 0.000000 23 O 2.346656 3.268184 0.000000 24 H 5.408134 6.204092 3.188017 0.000000 25 H 2.114739 2.341690 2.049231 4.402463 0.000000 26 O 4.622596 5.308304 3.030333 4.059644 3.592806 27 C 6.414008 7.135625 4.304419 3.261147 5.055642 28 H 6.880255 7.611065 4.656031 2.785811 5.472770 29 H 6.791784 7.390034 4.880832 4.080617 5.227193 30 H 6.907717 7.702079 4.805816 3.889586 5.787188 31 C 5.083051 5.378746 4.506627 6.194070 4.070399 32 H 6.020469 6.335200 5.162940 6.327772 4.781265 33 H 5.122775 5.197061 4.986328 6.902973 4.119459 34 H 5.273383 5.652262 4.786105 6.646537 4.664186 35 O 6.167581 7.124641 3.856782 2.063350 5.509776 36 Cl 1.808915 2.344611 3.373204 6.501652 3.687540 37 H 5.801033 6.711075 3.975608 2.472171 5.651641 38 Br 4.430956 4.960563 3.294115 2.912369 3.876654 39 H 6.391004 7.408939 4.194275 2.838897 6.033006 40 O 5.070586 6.017370 4.489094 5.514096 6.253380 41 C 4.776906 5.573726 4.880980 6.465039 6.334816 42 H 3.982121 4.771564 4.377995 6.450418 5.704916 43 H 4.737727 5.416090 4.996785 6.483011 6.249099 44 H 5.706033 6.454342 5.918656 7.467913 7.364544 45 H 5.891969 6.814786 5.199075 5.769796 6.973758 26 27 28 29 30 26 O 0.000000 27 C 2.396675 0.000000 28 H 3.346161 1.088081 0.000000 29 H 2.623911 1.087812 1.769456 0.000000 30 H 2.659191 1.088382 1.772381 1.774546 0.000000 31 C 2.360582 4.309109 5.307767 3.970746 4.565803 32 H 2.579403 3.967245 4.970765 3.408754 4.198355 33 H 3.318940 5.236154 6.179995 4.816587 5.591005 34 H 2.640298 4.733491 5.785815 4.540228 4.758631 35 O 3.818736 2.861832 2.598364 3.940542 2.863097 36 Cl 5.106065 7.159958 7.765048 7.597641 7.408264 37 H 5.749460 5.362427 4.951630 6.330172 5.659562 38 Br 5.720661 5.803422 5.506181 6.409373 6.545683 39 H 4.301326 3.630138 3.478866 4.717330 3.407104 40 O 6.707303 7.506504 7.593520 8.444415 7.537977 41 C 7.339776 8.443115 8.608121 9.301104 8.546231 42 H 6.744263 8.112233 8.403143 8.898000 8.219762 43 H 7.724785 8.755459 8.842230 9.583837 8.980813 44 H 8.247530 9.374360 9.554219 10.251399 9.401256 45 H 7.416462 7.984363 7.957525 8.963564 8.010032 31 32 33 34 35 31 C 0.000000 32 H 1.088764 0.000000 33 H 1.089356 1.770171 0.000000 34 H 1.091051 1.771063 1.768630 0.000000 35 O 6.178294 6.237251 7.101401 6.340809 0.000000 36 Cl 5.391345 6.420303 5.479109 5.211706 6.754970 37 H 7.927714 8.259835 8.635087 8.152819 2.909649 38 Br 7.326841 7.767685 7.697526 7.848256 4.686506 39 H 6.639967 6.766765 7.587704 6.656779 0.966934 40 O 8.405902 9.099067 8.989945 8.240318 5.295193 41 C 8.744152 9.554933 9.183895 8.565152 6.484338 42 H 7.940316 8.808957 8.324406 7.720150 6.465076 43 H 9.106658 9.921322 9.476191 9.043146 6.824241 44 H 9.604473 10.431166 10.044911 9.341374 7.337366 45 H 9.225904 9.872378 9.836784 9.090207 5.555444 36 37 38 39 40 36 Cl 0.000000 37 H 6.574232 0.000000 38 Br 5.884916 3.048732 0.000000 39 H 6.753789 2.909786 5.150515 0.000000 40 O 4.839803 3.783825 5.134635 4.796167 0.000000 41 C 4.365013 4.892683 5.558314 6.071356 1.418302 42 H 3.333416 5.258820 5.623146 6.114904 2.028307 43 H 4.647020 4.874611 5.102835 6.521331 2.086930 44 H 5.063530 5.766780 6.611635 6.830583 2.086486 45 H 5.765905 3.713269 5.349594 5.011760 0.957039 41 42 43 44 45 41 C 0.000000 42 H 1.089494 0.000000 43 H 1.093791 1.773615 0.000000 44 H 1.092334 1.769970 1.779234 0.000000 45 H 1.948683 2.825620 2.351703 2.339134 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 0.849662 1.381762 -1.003923 2 6 0 2.169490 1.841540 -0.426107 3 1 0 2.028431 2.202944 0.592967 4 1 0 2.498727 2.690355 -1.028999 5 6 0 3.291802 0.802227 -0.422506 6 1 0 3.294077 0.255930 -1.371670 7 6 0 2.477510 -1.342745 0.376858 8 1 0 2.232189 -1.419204 -0.686983 9 6 0 1.161785 -1.313520 1.102560 10 1 0 1.030899 -0.571079 1.876954 11 6 0 0.064540 -2.212527 0.822776 12 6 0 -1.362163 -1.788008 1.032896 13 1 0 -1.471092 -1.262929 1.985789 14 6 0 -1.848992 -0.828339 -0.053448 15 1 0 -2.904131 -0.635499 0.112964 16 6 0 -1.120608 0.503624 -0.033996 17 1 0 -1.287027 0.898445 0.973942 18 6 0 -1.516338 1.549529 -1.062534 19 1 0 -2.411811 2.098671 -0.787395 20 1 0 -1.669577 1.090367 -2.039581 21 6 0 -0.270053 2.416301 -1.126086 22 1 0 -0.186164 3.000895 -2.034673 23 8 0 0.282522 0.323031 -0.220725 24 1 0 0.211456 -2.858809 -0.035544 25 1 0 1.015200 0.990966 -2.014156 26 8 0 3.149128 -0.140899 0.645447 27 6 0 3.355642 -2.525748 0.763358 28 1 0 2.863554 -3.473633 0.555310 29 1 0 4.267831 -2.467010 0.173616 30 1 0 3.608450 -2.481473 1.821045 31 6 0 4.641897 1.465611 -0.228118 32 1 0 5.430488 0.715436 -0.200372 33 1 0 4.845509 2.156920 -1.045021 34 1 0 4.658310 2.024637 0.708692 35 8 0 0.769238 -2.826994 1.950729 36 17 0 -0.279903 3.619009 0.225050 37 1 0 -1.996549 -2.671905 1.060545 38 35 0 -1.774817 -1.693419 -1.818373 39 1 0 0.343613 -2.598284 2.788283 40 8 0 -3.242855 0.576956 2.546801 41 6 0 -3.801185 1.772161 2.025901 42 1 0 -2.973184 2.442554 1.797898 43 1 0 -4.365500 1.588111 1.107178 44 1 0 -4.453986 2.263660 2.750795 45 1 0 -3.954969 -0.021528 2.771821 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2520181 0.2093946 0.1595618 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 2487.9729075811 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 = 2487.9284574272 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= 1.10D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.61D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002781 -0.000920 -0.002184 Ang= 0.42 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 6.22D-15 for 2894. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2904 1660. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2894. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2890 2778. Error on total polarization charges = 0.01632 SCF Done: E(RwB97XD) = -3883.72108232 A.U. after 9 cycles NFock= 9 Conv=0.93D-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 -0.000001477 -0.000003901 0.000007687 2 6 0.000005216 -0.000023876 0.000007024 3 1 -0.000003372 0.000001541 -0.000000862 4 1 -0.000001474 0.000013333 0.000021630 5 6 -0.000011108 -0.000005278 0.000018271 6 1 0.000000981 0.000013290 -0.000013095 7 6 0.000004659 -0.000003013 0.000011978 8 1 0.000001726 0.000000406 -0.000009459 9 6 0.000010674 -0.000015562 0.000005790 10 1 0.000001414 -0.000003410 0.000000317 11 6 -0.000005164 0.000008983 -0.000008832 12 6 -0.000006380 0.000000975 -0.000007158 13 1 -0.000001517 0.000005660 0.000008235 14 6 0.000003339 0.000004021 -0.000014404 15 1 -0.000011694 -0.000011602 0.000004822 16 6 0.000007842 0.000004463 0.000001573 17 1 0.000004850 0.000007589 -0.000011621 18 6 0.000011763 0.000011044 -0.000011910 19 1 -0.000014718 -0.000006468 0.000010111 20 1 0.000002904 0.000004759 -0.000010053 21 6 -0.000001614 -0.000003059 0.000003256 22 1 0.000001959 -0.000000558 0.000001355 23 8 -0.000015045 -0.000007398 -0.000006719 24 1 -0.000002017 0.000006909 -0.000014977 25 1 0.000006782 0.000002182 -0.000010893 26 8 -0.000010699 -0.000001556 0.000009875 27 6 0.000001737 -0.000002449 -0.000000909 28 1 0.000001133 0.000001964 -0.000002113 29 1 0.000000843 -0.000001314 0.000002032 30 1 -0.000000740 0.000000227 0.000009493 31 6 0.000015191 -0.000007730 0.000000841 32 1 0.000010350 0.000004152 0.000005131 33 1 0.000008258 -0.000010441 0.000001363 34 1 0.000001194 -0.000021383 0.000034985 35 8 0.000023045 0.000018997 -0.000028503 36 17 0.000001466 -0.000012415 0.000001283 37 1 0.000000205 0.000003485 -0.000008400 38 35 0.000014834 0.000006279 -0.000013197 39 1 -0.000020268 -0.000004216 0.000029638 40 8 0.000180268 0.000057839 0.000037992 41 6 -0.000027537 0.000002695 0.000097240 42 1 0.000132607 -0.000175019 -0.000049298 43 1 -0.000147475 0.000060559 -0.000280359 44 1 -0.000043374 -0.000072610 0.000100211 45 1 -0.000129567 0.000151904 0.000070631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280359 RMS 0.000045243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 25 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 9 10 11 12 13 14 15 16 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02927 0.00001 0.00029 0.00035 0.00047 Eigenvalues --- 0.00069 0.00087 0.00125 0.00158 0.00193 Eigenvalues --- 0.00229 0.00274 0.00288 0.00318 0.00459 Eigenvalues --- 0.00522 0.00708 0.00776 0.00961 0.01064 Eigenvalues --- 0.01160 0.01193 0.01514 0.01614 0.01891 Eigenvalues --- 0.02003 0.02050 0.02275 0.02542 0.02625 Eigenvalues --- 0.02819 0.03297 0.03493 0.03629 0.03941 Eigenvalues --- 0.04226 0.04628 0.04941 0.04978 0.05022 Eigenvalues --- 0.05232 0.05297 0.05515 0.05745 0.05922 Eigenvalues --- 0.06052 0.06228 0.06296 0.06458 0.06792 Eigenvalues --- 0.07076 0.07276 0.07665 0.08285 0.08798 Eigenvalues --- 0.09357 0.09438 0.09530 0.09669 0.09780 Eigenvalues --- 0.09999 0.10716 0.11239 0.11421 0.11627 Eigenvalues --- 0.12650 0.13117 0.13165 0.13373 0.13666 Eigenvalues --- 0.13949 0.14827 0.15489 0.16158 0.16821 Eigenvalues --- 0.17683 0.18393 0.18788 0.19053 0.19312 Eigenvalues --- 0.20868 0.21981 0.24356 0.25140 0.25778 Eigenvalues --- 0.28019 0.31273 0.32779 0.34835 0.36139 Eigenvalues --- 0.37257 0.40155 0.43373 0.45854 0.48296 Eigenvalues --- 0.51206 0.52385 0.56118 0.59091 0.60535 Eigenvalues --- 0.63171 0.65621 0.67508 0.69658 0.72569 Eigenvalues --- 0.73167 0.74194 0.74899 0.76779 0.77573 Eigenvalues --- 0.80356 0.81782 0.82496 0.83428 0.84742 Eigenvalues --- 0.85076 0.86433 0.86799 0.87159 0.87783 Eigenvalues --- 0.88743 0.89184 0.89869 0.92572 0.93310 Eigenvalues --- 0.94311 1.07382 1.11118 1.15339 Eigenvectors required to have negative eigenvalues: Y9 Z9 Y35 X35 X39 1 0.43583 0.41555 -0.38365 0.37789 0.18704 Z11 Y7 Z8 X27 Z7 1 -0.17821 0.13680 0.13554 0.11215 0.11154 RFO step: Lambda0=2.956391729D-11 Lambda=-1.04377030D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 TrRot= 0.000605 -0.003963 0.002898 0.386344 -0.000567 -0.387070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.70062 0.00000 0.00000 0.01011 0.01157 -1.68905 Y1 2.56323 0.00000 0.00000 -0.00335 -0.00649 2.55674 Z1 1.90959 0.00001 0.00000 0.00202 0.00458 1.91417 X2 -4.23853 0.00001 0.00000 0.01491 0.01750 -4.22104 Y2 3.33915 -0.00002 0.00000 0.00286 0.00178 3.34093 Z2 0.84906 0.00001 0.00000 -0.00533 -0.00393 0.84514 X3 -4.02052 0.00000 0.00000 0.02213 0.02623 -3.99429 Y3 4.03704 0.00000 0.00000 0.00135 0.00052 4.03755 Z3 -1.07746 0.00000 0.00000 -0.00523 -0.00357 -1.08103 X4 -4.90825 0.00000 0.00000 0.01578 0.01891 -4.88934 Y4 4.91512 0.00001 0.00000 0.00535 0.00451 4.91964 Z4 2.00049 0.00002 0.00000 -0.00801 -0.00663 1.99386 X5 -6.28283 -0.00001 0.00000 0.00964 0.01075 -6.27208 Y5 1.29557 -0.00001 0.00000 0.00805 0.00846 1.30403 Z5 0.86032 0.00002 0.00000 -0.00994 -0.01005 0.85027 X6 -6.22698 0.00000 0.00000 0.00295 0.00236 -6.22461 Y6 0.25892 0.00001 0.00000 0.00786 0.00786 0.26678 Z6 2.65064 -0.00001 0.00000 -0.00985 -0.01016 2.64048 X7 -4.60802 0.00000 0.00000 0.00171 0.00072 -4.60730 Y7 -2.69196 0.00000 0.00000 0.00312 0.00265 -2.68931 Z7 -0.68061 0.00001 0.00000 -0.00594 -0.00603 -0.68664 X8 -4.11604 0.00000 0.00000 -0.00441 -0.00654 -4.12258 Y8 -2.82412 0.00000 0.00000 0.00129 0.00003 -2.82408 Z8 1.32385 -0.00001 0.00000 -0.00459 -0.00445 1.31940 X9 -2.14161 0.00001 0.00000 0.00649 0.00634 -2.13527 Y9 -2.53805 -0.00002 0.00000 -0.00441 -0.00638 -2.54443 Z9 -2.08018 0.00001 0.00000 0.00143 0.00266 -2.07752 X10 -1.96493 0.00000 0.00000 0.01613 0.01777 -1.94716 Y10 -1.12263 0.00000 0.00000 -0.00426 -0.00605 -1.12869 Z10 -3.54186 0.00000 0.00000 0.00266 0.00430 -3.53756 X11 0.00119 -0.00001 0.00000 -0.00042 -0.00201 -0.00082 Y11 -4.15792 0.00001 0.00000 -0.01172 -0.01535 -4.17327 Z11 -1.58063 -0.00001 0.00000 0.00783 0.00984 -1.57079 X12 2.65992 -0.00001 0.00000 0.00417 0.00344 2.66336 Y12 -3.25220 0.00000 0.00000 -0.02081 -0.02628 -3.27849 Z12 -2.00600 -0.00001 0.00000 0.01688 0.02048 -1.98552 X13 2.80690 0.00000 0.00000 0.01422 0.01516 2.82207 Y13 -2.24790 0.00001 0.00000 -0.02171 -0.02691 -2.27481 Z13 -3.80580 0.00001 0.00000 0.01707 0.02096 -3.78483 X14 3.53368 0.00000 0.00000 0.00192 0.00145 3.53513 Y14 -1.41048 0.00000 0.00000 -0.02220 -0.02875 -1.43922 Z14 0.04196 -0.00001 0.00000 0.01903 0.02348 0.06543 X15 5.50847 -0.00001 0.00000 0.00436 0.00438 5.51285 Y15 -0.96930 -0.00001 0.00000 -0.02776 -0.03567 -1.00497 Z15 -0.29417 0.00000 0.00000 0.02674 0.03232 -0.26185 X16 2.06183 0.00001 0.00000 0.00865 0.00999 2.07182 Y16 1.05224 0.00000 0.00000 -0.01847 -0.02394 1.02830 Z16 0.02893 0.00000 0.00000 0.01155 0.01575 0.04469 X17 2.32557 0.00000 0.00000 0.01356 0.01644 2.34201 Y17 1.81500 0.00001 0.00000 -0.02346 -0.02872 1.78628 Z17 -1.87690 -0.00001 0.00000 0.01051 0.01502 -1.86188 X18 2.75610 0.00001 0.00000 0.01206 0.01383 2.76993 Y18 3.05053 0.00001 0.00000 -0.01659 -0.02298 3.02755 Z18 1.97015 -0.00001 0.00000 0.00809 0.01309 1.98324 X19 4.40133 -0.00001 0.00000 0.01588 0.01872 4.42006 Y19 4.15356 -0.00001 0.00000 -0.02268 -0.03016 4.12340 Z19 1.43416 0.00001 0.00000 0.00731 0.01341 1.44756 X20 3.09992 0.00000 0.00000 0.00748 0.00766 3.10757 Y20 2.18950 0.00000 0.00000 -0.01369 -0.02072 2.16878 Z20 3.81030 -0.00001 0.00000 0.01036 0.01535 3.82565 X21 0.34171 0.00000 0.00000 0.01630 0.01912 0.36083 Y21 4.59699 0.00000 0.00000 -0.00926 -0.01394 4.58305 Z21 2.12239 0.00000 0.00000 0.00173 0.00579 2.12819 X22 0.16100 0.00000 0.00000 0.01681 0.01952 0.18052 Y22 5.69016 0.00000 0.00000 -0.00551 -0.01043 5.67974 Z22 3.84456 0.00000 0.00000 -0.00060 0.00361 3.84817 X23 -0.57048 -0.00002 0.00000 0.00702 0.00784 -0.56265 Y23 0.60896 -0.00001 0.00000 -0.01054 -0.01419 0.59478 Z23 0.41106 -0.00001 0.00000 0.00900 0.01173 0.42278 X24 -0.21085 0.00000 0.00000 -0.00987 -0.01321 -0.22406 Y24 -5.39335 0.00001 0.00000 -0.01153 -0.01534 -5.40868 Z24 0.04056 -0.00001 0.00000 0.00677 0.00839 0.04895 X25 -1.96293 0.00001 0.00000 0.00333 0.00325 -1.95968 Y25 1.80812 0.00000 0.00000 0.00154 -0.00182 1.80630 Z25 3.81976 -0.00001 0.00000 0.00317 0.00543 3.82519 X26 -5.96874 -0.00001 0.00000 0.01004 0.01093 -5.95781 Y26 -0.46957 0.00000 0.00000 0.00741 0.00802 -0.46155 Z26 -1.16640 0.00001 0.00000 -0.00930 -0.00963 -1.17603 X27 -6.18925 0.00000 0.00000 -0.00351 -0.00577 -6.19502 Y27 -4.98727 0.00000 0.00000 0.00840 0.00924 -4.97804 Z27 -1.39901 0.00000 0.00000 -0.01087 -0.01229 -1.41130 X28 -5.18717 0.00000 0.00000 -0.01034 -0.01408 -5.20125 Y28 -6.74275 0.00000 0.00000 0.00511 0.00514 -6.73761 Z28 -1.02221 0.00000 0.00000 -0.00825 -0.00952 -1.03172 X29 -7.90302 0.00000 0.00000 -0.00668 -0.00950 -7.91252 Y29 -4.94525 0.00000 0.00000 0.01376 0.01560 -4.92964 Z29 -0.26455 0.00000 0.00000 -0.01582 -0.01813 -0.28268 X30 -6.69291 0.00000 0.00000 0.00247 0.00131 -6.69161 Y30 -4.91647 0.00000 0.00000 0.01031 0.01193 -4.90454 Z30 -3.39187 0.00001 0.00000 -0.01230 -0.01396 -3.40584 X31 -8.88420 0.00002 0.00000 0.01329 0.01543 -8.86877 Y31 2.45180 -0.00001 0.00000 0.01463 0.01700 2.46880 Z31 0.52620 0.00000 0.00000 -0.01592 -0.01715 0.50904 X32 -10.31974 0.00001 0.00000 0.00968 0.01077 -10.30897 Y32 0.97844 0.00000 0.00000 0.01821 0.02163 1.00007 Z32 0.48634 0.00001 0.00000 -0.01985 -0.02215 0.46419 X33 -9.30068 0.00001 0.00000 0.01270 0.01496 -9.28572 Y33 3.73832 -0.00001 0.00000 0.01522 0.01756 3.75588 Z33 2.07835 0.00000 0.00000 -0.01660 -0.01777 2.06058 X34 -8.97598 0.00000 0.00000 0.02028 0.02410 -8.95188 Y34 3.51108 -0.00002 0.00000 0.01537 0.01817 3.52925 Z34 -1.24029 0.00003 0.00000 -0.01583 -0.01688 -1.25717 X35 -1.30976 0.00002 0.00000 0.00153 0.00018 -1.30959 Y35 -5.36330 0.00002 0.00000 -0.00649 -0.00871 -5.37201 Z35 -3.70043 -0.00003 0.00000 0.00358 0.00464 -3.69579 X36 0.24404 0.00000 0.00000 0.02728 0.03309 0.27713 Y36 6.87579 -0.00001 0.00000 -0.01331 -0.01738 6.85841 Z36 -0.42372 0.00000 0.00000 -0.00258 0.00193 -0.42179 X37 3.92093 0.00000 0.00000 -0.00093 -0.00280 3.91812 Y37 -4.87536 0.00000 0.00000 -0.02502 -0.03139 -4.90676 Z37 -2.07726 -0.00001 0.00000 0.02232 0.02623 -2.05104 X38 3.49458 0.00001 0.00000 -0.01606 -0.01947 3.47511 Y38 -3.05850 0.00001 0.00000 -0.01883 -0.02604 -3.08454 Z38 3.37337 -0.00001 0.00000 0.02058 0.02465 3.39802 X39 -0.54088 -0.00002 0.00000 0.00724 0.00706 -0.53383 Y39 -4.89637 0.00000 0.00000 -0.00889 -0.01134 -4.90771 Z39 -5.29091 0.00003 0.00000 0.00573 0.00730 -5.28361 X40 6.00743 0.00018 0.00000 -0.01516 -0.01101 5.99642 Y40 1.35722 0.00006 0.00000 0.01017 0.00289 1.36012 Z40 -4.89320 0.00004 0.00000 0.02345 0.02979 -4.86342 X41 6.98686 -0.00003 0.00000 -0.06963 -0.06426 6.92259 Y41 3.65179 0.00000 0.00000 0.06027 0.05212 3.70392 Z41 -3.91385 0.00010 0.00000 -0.03966 -0.03234 -3.94619 X42 5.38004 0.00013 0.00000 -0.09939 -0.09341 5.28663 Y42 4.85678 -0.00018 0.00000 0.01915 0.01210 4.86888 Z42 -3.46108 -0.00005 0.00000 -0.03913 -0.03242 -3.49350 X43 8.08576 -0.00015 0.00000 -0.03315 -0.02885 8.05691 Y43 3.34025 0.00006 0.00000 0.12977 0.12044 3.46069 Z43 -2.19114 -0.00028 0.00000 -0.05119 -0.04333 -2.23447 X44 8.16820 -0.00004 0.00000 -0.12129 -0.11446 8.05374 Y44 4.63077 -0.00007 0.00000 0.06831 0.05965 4.69043 Z44 -5.29478 0.00010 0.00000 -0.07858 -0.07046 -5.36524 X45 7.39031 -0.00013 0.00000 0.01100 0.01461 7.40492 Y45 0.27965 0.00015 0.00000 0.03987 0.03167 0.31131 Z45 -5.33739 0.00007 0.00000 0.03326 0.04012 -5.29728 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.120441 0.001800 NO RMS Displacement 0.025521 0.001200 NO Predicted change in Energy=-3.504394D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893806 1.352969 1.012936 2 6 0 -2.233676 1.767944 0.447227 3 1 0 -2.113685 2.136582 -0.572056 4 1 0 -2.587328 2.603360 1.055107 5 6 0 -3.319040 0.690064 0.449945 6 1 0 -3.293924 0.141172 1.397281 7 6 0 -2.438078 -1.423123 -0.363353 8 1 0 -2.181575 -1.494440 0.698198 9 6 0 -1.129934 -1.346457 -1.099375 10 1 0 -1.030393 -0.597275 -1.871997 11 6 0 -0.000434 -2.208397 -0.831227 12 6 0 1.409389 -1.734900 -1.050693 13 1 0 1.493375 -1.203780 -2.002846 14 6 0 1.870711 -0.761605 0.034626 15 1 0 2.917275 -0.531809 -0.138565 16 6 0 1.096361 0.544151 0.023648 17 1 0 1.239338 0.945258 -0.985262 18 6 0 1.465785 1.602109 1.049486 19 1 0 2.338994 2.182010 0.766018 20 1 0 1.644456 1.147669 2.024449 21 6 0 0.190943 2.425248 1.126187 22 1 0 0.095528 3.005588 2.036364 23 8 0 -0.297739 0.314743 0.223727 24 1 0 -0.118568 -2.862153 0.025903 25 1 0 -1.037018 0.955850 2.024203 26 8 0 -3.152739 -0.244240 -0.622329 27 6 0 -3.278265 -2.634263 -0.746827 28 1 0 -2.752384 -3.565388 -0.545965 29 1 0 -4.187124 -2.608655 -0.149587 30 1 0 -3.541046 -2.595370 -1.802291 31 6 0 -4.693153 1.306434 0.269374 32 1 0 -5.455270 0.529213 0.245639 33 1 0 -4.913792 1.987525 1.090414 34 1 0 -4.737130 1.867600 -0.665267 35 8 0 -0.693003 -2.842744 -1.955726 36 17 0 0.146650 3.629315 -0.223202 37 1 0 2.073381 -2.596543 -1.085363 38 35 0 1.838947 -1.632268 1.798155 39 1 0 -0.282489 -2.597050 -2.795966 40 8 0 3.173166 0.719742 -2.573610 41 6 0 3.663279 1.960029 -2.088232 42 1 0 2.797562 2.576500 -1.848680 43 1 0 4.263532 1.831317 -1.182432 44 1 0 4.261857 2.482067 -2.839163 45 1 0 3.918515 0.164740 -2.803198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512442 0.000000 3 H 2.148104 1.090518 0.000000 4 H 2.105534 1.092020 1.757805 0.000000 5 C 2.576463 1.529657 2.142377 2.135960 0.000000 6 H 2.716015 2.161740 3.041860 2.584324 1.095153 7 C 3.462027 3.298747 3.580543 4.271635 2.429631 8 H 3.140883 3.272438 3.847398 4.133277 2.475382 9 C 3.435769 3.648249 3.657511 4.729360 3.367491 10 H 3.484960 3.524337 3.215173 4.608259 3.505219 11 C 4.108817 4.736360 4.838578 5.779557 4.588641 12 C 4.370150 5.271205 5.256378 6.263277 5.521812 13 H 4.618499 5.359562 5.120161 6.363767 5.723825 14 C 3.615393 4.838889 4.964167 5.677894 5.404937 15 H 4.404848 5.671359 5.711285 6.446301 6.382080 16 C 2.365088 3.572987 3.632505 4.344401 4.438332 17 H 2.951157 3.845863 3.582283 4.642820 4.785787 18 C 2.372989 3.751830 3.965812 4.174956 4.907732 19 H 3.346532 4.602433 4.649608 4.952753 5.859963 20 H 2.740089 4.232291 4.673694 4.578937 5.227310 21 C 1.529473 2.602270 2.877267 2.784881 3.973430 22 H 2.181132 3.079336 3.526988 2.884851 4.420141 23 O 1.433897 2.430966 2.692587 3.342331 3.052917 24 H 4.398008 5.107738 5.415292 6.084888 4.800112 25 H 1.095844 2.139706 3.048590 2.461077 2.785060 26 O 3.213712 2.457135 2.598168 3.352955 1.431905 27 C 4.967940 4.679355 4.914036 5.581851 3.533423 28 H 5.484042 5.449763 5.737689 6.375274 4.407018 29 H 5.281275 4.829780 5.195662 5.583524 3.463316 30 H 5.524740 5.080163 5.093349 6.008418 3.989477 31 C 3.871703 2.508715 2.837395 2.594974 1.516807 32 H 4.698327 3.457422 3.797164 3.630760 2.151997 33 H 4.070497 2.764946 3.259850 2.406851 2.153332 34 H 4.225204 2.741324 2.638846 2.850032 2.154360 35 O 5.143664 5.422758 5.359716 6.504893 5.016379 36 Cl 2.791476 3.095178 2.731129 3.187679 4.593837 37 H 5.367094 6.320469 6.340148 7.303617 6.499013 38 Br 4.122639 5.474734 5.953606 6.171271 5.815130 39 H 5.521240 5.777422 5.541328 6.869302 5.528264 40 O 5.459354 6.281570 5.827902 7.063915 7.161809 41 C 5.545519 6.421800 5.975221 7.025990 7.537103 42 H 4.828257 5.589123 5.093489 6.117985 6.801113 43 H 5.625531 6.698769 6.413629 7.248235 7.839803 44 H 6.534094 7.314525 6.775446 7.879809 8.455738 45 H 6.255653 7.140376 6.727078 7.947288 7.952428 6 7 8 9 10 6 H 0.000000 7 C 2.505857 0.000000 8 H 2.097918 1.094426 0.000000 9 C 3.623422 1.502947 2.087850 0.000000 10 H 4.044385 2.222523 2.955677 1.080799 0.000000 11 C 4.618852 2.603396 2.757943 1.445895 2.177092 12 C 5.624356 3.920797 4.001433 2.569322 2.814475 13 H 6.023951 4.265252 4.570052 2.778194 2.598918 14 C 5.417129 4.377403 4.171138 3.260656 3.475431 15 H 6.433562 5.433671 5.255959 4.238715 4.311979 16 C 4.617777 4.063520 3.918639 3.129211 3.069105 17 H 5.183969 4.418075 4.526457 3.298246 2.883988 18 C 4.991005 5.136954 4.797422 4.477656 4.427557 19 H 6.024391 6.090393 5.827215 5.288027 5.102580 20 H 5.078778 5.383090 4.835101 4.865818 5.038050 21 C 4.175499 4.892896 4.601735 4.574232 4.429042 22 H 4.483491 5.638375 5.217867 5.502264 5.433563 23 O 3.222496 2.818846 2.654638 2.280950 2.400129 24 H 4.580777 2.757255 2.564881 2.141599 3.092430 25 H 2.479992 3.650056 3.012013 3.881494 4.194356 26 O 2.060898 1.402702 2.061540 2.352487 2.488103 27 C 3.507204 1.523098 2.142434 2.529439 3.235468 28 H 4.219959 2.172886 2.482456 2.803973 3.678764 29 H 3.279048 2.123757 2.445903 3.441171 4.120351 30 H 4.217462 2.158991 3.051663 2.804877 3.209458 31 C 2.141927 3.596691 3.786398 4.648423 4.650311 32 H 2.479571 3.644987 3.875185 4.902625 5.033179 33 H 2.475310 4.458151 4.443301 5.498017 5.526107 34 H 3.052458 4.025624 4.437703 4.850822 4.612126 35 O 5.187600 2.756132 3.328225 1.778516 2.272217 36 Cl 5.160491 5.676935 5.702848 5.211108 4.687006 37 H 6.516638 4.717148 4.743456 3.438625 3.774822 38 Br 5.445380 4.796750 4.170552 4.158320 4.772247 39 H 5.843793 3.455760 4.126919 2.271688 2.326409 40 O 7.610912 6.400248 6.654366 4.995920 4.460573 41 C 7.991227 7.186618 7.338928 5.906401 5.349497 42 H 7.319377 6.753896 6.917437 5.601452 4.972588 43 H 8.162515 7.494922 7.492452 6.260560 5.865083 44 H 8.973131 8.140594 8.357233 6.837825 6.198844 45 H 8.346488 6.991454 7.226600 5.538372 5.093083 11 12 13 14 15 11 C 0.000000 12 C 1.503318 0.000000 13 H 2.147885 1.093498 0.000000 14 C 2.518748 1.529065 2.118772 0.000000 15 H 3.435660 2.133806 2.440202 1.085402 0.000000 16 C 3.083875 2.538950 2.705468 1.518135 2.121257 17 H 3.392094 2.686345 2.391313 2.086189 2.390418 18 C 4.495202 3.943294 4.146144 2.604045 2.841109 19 H 5.224920 4.416649 4.454801 3.069054 2.918474 20 H 4.703587 4.221488 4.665967 2.766932 3.019825 21 C 5.033762 4.850799 4.965584 3.764194 4.216239 22 H 5.951296 5.807614 5.998998 4.620603 5.020533 23 O 2.750919 2.956259 3.235989 2.428262 3.344282 24 H 1.084447 2.182753 3.076424 2.893027 3.830652 25 H 4.386394 4.762356 5.223410 3.919560 4.746275 26 O 3.720023 4.818565 4.940943 5.092573 6.096048 27 C 3.306457 4.782811 5.137354 5.534389 6.570770 28 H 3.081562 4.574471 5.072096 5.437949 6.443106 29 H 4.260659 5.735538 6.138103 6.335842 7.401750 30 H 3.691699 5.080562 5.227058 6.002005 6.981130 31 C 5.965482 6.945021 7.052467 6.885942 7.839909 32 H 6.197530 7.343720 7.506172 7.441823 8.448248 33 H 6.740886 7.643520 7.797722 7.396072 8.317635 34 H 6.251206 7.134862 7.074015 7.146057 8.038937 35 O 1.465109 2.542922 2.732886 3.855550 4.655814 36 Cl 5.871134 5.572617 5.323496 4.724303 4.999848 37 H 2.125077 1.088355 1.765778 2.159271 2.423161 38 Br 3.260199 2.882879 3.840655 1.967002 2.474810 39 H 2.022573 2.579094 2.392474 4.002171 4.643866 40 O 4.656354 3.384591 2.616755 3.270118 2.749783 41 C 5.690222 4.450731 3.837377 3.889359 3.250689 42 H 5.635532 4.599128 4.001898 3.943201 3.549705 43 H 5.884220 4.569617 4.190306 3.732301 2.913148 44 H 6.648261 5.396111 4.685017 4.949510 4.264338 45 H 4.987846 3.602169 2.897363 3.620064 2.930517 16 17 18 19 20 16 C 0.000000 17 H 1.095093 0.000000 18 C 1.519242 2.150101 0.000000 19 H 2.185826 2.409519 1.085879 0.000000 20 H 2.160521 3.043592 1.090409 1.770846 0.000000 21 C 2.360911 2.783473 1.519428 2.191578 2.133491 22 H 3.333372 3.831903 2.195742 2.706511 2.418922 23 O 1.426946 2.054704 2.334354 3.276145 2.776417 24 H 3.616484 4.166862 4.846394 5.659590 4.814676 25 H 2.953476 3.773432 2.762561 3.805779 2.688326 26 O 4.369633 4.564753 5.247355 6.162251 5.652958 27 C 5.461986 5.768757 6.609055 7.552403 6.798247 28 H 5.659117 6.039268 6.858676 7.789481 6.939174 29 H 6.155112 6.540271 7.150084 8.147333 7.269370 30 H 5.890346 6.004636 7.128802 7.999652 7.452765 31 C 5.844650 6.074456 6.215184 7.103829 6.578054 32 H 6.555408 6.819530 7.049701 7.984554 7.345255 33 H 6.272420 6.576911 6.391339 7.262642 6.677455 34 H 6.021274 6.055682 6.441042 7.226270 6.962580 35 O 4.311704 4.361731 5.783458 6.469084 6.101549 36 Cl 3.237457 2.996475 2.733023 2.807066 3.667960 37 H 3.471085 3.640056 4.749257 5.131543 4.886106 38 Br 2.904670 3.840649 3.340801 3.982973 2.795905 39 H 4.440561 4.259407 5.956249 6.511475 6.400971 40 O 3.330120 2.512648 4.101286 3.739944 4.864383 41 C 3.613006 2.849875 3.847384 3.154321 4.652926 42 H 3.245017 2.415471 3.335031 2.683757 4.286296 43 H 3.625245 3.157487 3.586277 2.761030 4.196548 44 H 4.687384 3.864499 4.869696 4.096921 5.682088 45 H 4.012426 3.330479 4.788016 4.393582 5.426202 21 22 23 24 25 21 C 0.000000 22 H 1.083661 0.000000 23 O 2.346801 3.268173 0.000000 24 H 5.409531 6.206300 3.188087 0.000000 25 H 2.115053 2.341843 2.049211 4.406120 0.000000 26 O 4.622086 5.308603 3.029736 4.059540 3.594527 27 C 6.414221 7.136985 4.303736 3.260786 5.058726 28 H 6.880914 7.612933 4.655440 2.785419 5.476298 29 H 6.792293 7.391834 4.879850 4.080221 5.230128 30 H 6.907266 7.702640 4.805470 3.889321 5.789937 31 C 5.083332 5.379669 4.506129 6.193805 4.070585 32 H 6.020800 6.336441 5.162035 6.326929 4.781869 33 H 5.123592 5.198515 4.985709 6.902661 4.118943 34 H 5.273157 5.652293 4.786426 6.646758 4.664265 35 O 6.166951 7.124713 3.856938 2.063300 5.512486 36 Cl 1.809031 2.344630 3.373961 6.501657 3.687725 37 H 5.801113 6.711256 3.976370 2.471862 5.653626 38 Br 4.430676 4.960440 3.291672 2.912964 3.875646 39 H 6.389905 7.408364 4.194915 2.839031 6.035432 40 O 5.048852 5.995732 4.476193 5.515701 6.238692 41 C 4.754580 5.552867 4.872554 6.482698 6.325605 42 H 3.958178 4.751702 4.357901 6.449559 5.685923 43 H 4.718947 5.395537 5.008240 6.533876 6.256579 44 H 5.683271 6.434527 5.904956 7.480469 7.352533 45 H 5.868966 6.790214 5.192453 5.784802 6.963258 26 27 28 29 30 26 O 0.000000 27 C 2.396553 0.000000 28 H 3.346063 1.088067 0.000000 29 H 2.623718 1.087831 1.769444 0.000000 30 H 2.659117 1.088379 1.772365 1.774548 0.000000 31 C 2.360636 4.308558 5.307166 3.969826 4.565437 32 H 2.579389 3.966349 4.969707 3.407435 4.197772 33 H 3.318972 5.235583 6.179341 4.815654 5.590626 34 H 2.640456 4.733045 5.785396 4.539305 4.758312 35 O 3.818438 2.861552 2.598209 3.940282 2.862881 36 Cl 5.103891 7.157978 7.763525 7.596005 7.405358 37 H 5.749788 5.362475 4.951527 6.330067 5.660016 38 Br 5.718592 5.802309 5.505649 6.407852 6.544853 39 H 4.301017 3.629742 3.478587 4.716952 3.406698 40 O 6.689831 7.497163 7.588533 8.433741 7.527652 41 C 7.312029 8.431602 8.606367 9.287628 8.528523 42 H 6.698253 8.079715 8.379842 8.863328 8.180974 43 H 7.721576 8.775526 8.874266 9.601756 8.993955 44 H 8.205080 9.349232 9.540966 10.224214 9.367004 45 H 7.411214 7.991040 7.969307 8.968543 8.016550 31 32 33 34 35 31 C 0.000000 32 H 1.088788 0.000000 33 H 1.089345 1.770175 0.000000 34 H 1.091053 1.771088 1.768617 0.000000 35 O 6.178021 6.236609 7.101093 6.340945 0.000000 36 Cl 5.390928 6.419654 5.479885 5.210602 6.752348 37 H 7.928085 8.259692 8.635292 8.154025 2.910503 38 Br 7.324034 7.764530 7.694367 7.846166 4.686965 39 H 6.639839 6.766280 7.587572 6.657087 0.966897 40 O 8.384852 9.079338 8.968346 8.217794 5.293425 41 C 8.707206 9.520616 9.147168 8.520577 6.485474 42 H 7.887333 8.757099 8.273460 7.659934 6.446991 43 H 9.088754 9.909086 9.455871 9.015581 6.856534 44 H 9.551823 10.380376 9.993932 9.278209 7.326984 45 H 9.214390 9.863878 9.823055 9.076931 5.570391 36 37 38 39 40 36 Cl 0.000000 37 H 6.573958 0.000000 38 Br 5.885067 3.049502 0.000000 39 H 6.750622 2.911406 5.151431 0.000000 40 O 4.811427 3.797651 5.140469 4.795008 0.000000 41 C 4.316425 4.929084 5.597927 6.069344 1.419195 42 H 3.282976 5.278964 5.650847 6.095053 2.028337 43 H 4.593651 4.940863 5.172904 6.548300 2.088031 44 H 5.009427 5.801510 6.656047 6.815450 2.088433 45 H 5.734686 3.739005 5.359691 5.027521 0.957227 41 42 43 44 45 41 C 0.000000 42 H 1.089443 0.000000 43 H 1.094232 1.774331 0.000000 44 H 1.093031 1.770349 1.779954 0.000000 45 H 1.949201 2.825637 2.350191 2.342900 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 0.836677 1.378081 -1.014787 2 6 0 2.153716 1.849533 -0.439787 3 1 0 2.010348 2.216267 0.577160 4 1 0 2.477793 2.696764 -1.047801 5 6 0 3.282351 0.817092 -0.429866 6 1 0 3.287539 0.264536 -1.375389 7 6 0 2.482134 -1.327793 0.383909 8 1 0 2.237492 -1.413045 -0.679412 9 6 0 1.165949 -1.302461 1.109074 10 1 0 1.029435 -0.555472 1.878163 11 6 0 0.074981 -2.210893 0.834932 12 6 0 -1.354825 -1.794928 1.041310 13 1 0 -1.468330 -1.264591 1.990835 14 6 0 -1.846745 -0.844935 -0.051195 15 1 0 -2.903238 -0.657710 0.112719 16 6 0 -1.126704 0.491523 -0.038676 17 1 0 -1.294283 0.889723 0.967596 18 6 0 -1.530766 1.530072 -1.071267 19 1 0 -2.429316 2.074579 -0.796943 20 1 0 -1.682645 1.065498 -2.045995 21 6 0 -0.290161 2.404572 -1.140648 22 1 0 -0.211156 2.985359 -2.052111 23 8 0 0.277225 0.318858 -0.226675 24 1 0 0.226853 -2.862050 -0.018857 25 1 0 1.004347 0.983869 -2.023428 26 8 0 3.145705 -0.119739 0.644392 27 6 0 3.368099 -2.502178 0.778510 28 1 0 2.882507 -3.454749 0.576769 29 1 0 4.280016 -2.441252 0.188532 30 1 0 3.620393 -2.449084 1.835912 31 6 0 4.628506 1.489912 -0.240439 32 1 0 5.421631 0.744698 -0.207756 33 1 0 4.827763 2.176795 -1.062121 34 1 0 4.641764 2.055463 0.692498 35 8 0 0.783725 -2.812608 1.967259 36 17 0 -0.306354 3.613848 0.204707 37 1 0 -1.983191 -2.682972 1.073728 38 35 0 -1.764835 -1.719323 -1.811261 39 1 0 0.356600 -2.581219 2.803269 40 8 0 -3.230210 0.590242 2.541095 41 6 0 -3.766766 1.807780 2.047313 42 1 0 -2.925118 2.458468 1.812532 43 1 0 -4.353782 1.651586 1.137171 44 1 0 -4.392390 2.307270 2.791505 45 1 0 -3.954033 0.005878 2.766662 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2512439 0.2099981 0.1598178 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 2488.3656045487 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 = 2488.3211721490 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= 1.10D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.64D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003328 -0.000943 -0.002218 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= 25299648. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 2886. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1680 74. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 2886. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 698 103. Error on total polarization charges = 0.01631 SCF Done: E(RwB97XD) = -3883.72108083 A.U. after 10 cycles NFock= 10 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 -0.000007161 -0.000003482 0.000017271 2 6 0.000022749 -0.000009898 -0.000011247 3 1 -0.000012254 -0.000023553 0.000055638 4 1 0.000025219 -0.000019778 -0.000003584 5 6 -0.000008087 0.000004485 0.000011910 6 1 0.000003737 0.000018435 -0.000014395 7 6 0.000017084 0.000002495 0.000013560 8 1 0.000002908 0.000001139 -0.000007820 9 6 0.000013703 -0.000018945 0.000009807 10 1 0.000001428 -0.000006015 0.000013978 11 6 -0.000006376 0.000023471 -0.000012635 12 6 -0.000006478 0.000003973 -0.000009173 13 1 -0.000001917 -0.000017008 0.000031101 14 6 -0.000002053 0.000000493 -0.000010591 15 1 0.000028209 0.000063083 -0.000071646 16 6 0.000014033 0.000009925 -0.000002516 17 1 -0.000029324 -0.000008396 0.000019759 18 6 -0.000008638 0.000030416 -0.000011709 19 1 -0.000017981 -0.000024375 0.000020915 20 1 0.000000388 0.000008394 -0.000010604 21 6 -0.000002556 -0.000009595 0.000004407 22 1 0.000001098 0.000002391 -0.000002836 23 8 -0.000071992 0.000012021 0.000017972 24 1 0.000000079 0.000010438 -0.000022487 25 1 0.000013657 0.000025687 -0.000060077 26 8 -0.000015025 0.000010964 0.000001703 27 6 -0.000011295 -0.000007882 0.000000781 28 1 0.000002708 -0.000005993 0.000000076 29 1 0.000010017 -0.000003567 -0.000005173 30 1 -0.000000548 -0.000000839 0.000008911 31 6 0.000020637 -0.000024327 -0.000003470 32 1 0.000023560 0.000013543 0.000005369 33 1 0.000007351 -0.000005194 0.000008759 34 1 -0.000001320 -0.000023770 0.000034202 35 8 0.000017256 0.000012976 -0.000010214 36 17 -0.000017843 -0.000008478 0.000034076 37 1 -0.000005514 0.000012697 -0.000009226 38 35 0.000018025 -0.000001595 -0.000024306 39 1 -0.000015003 0.000000806 -0.000001159 40 8 0.000721870 0.000431560 0.000085604 41 6 0.000158120 -0.000219296 0.000007886 42 1 0.000193118 -0.000114516 0.000016770 43 1 -0.000444204 0.000026855 -0.000509766 44 1 -0.000302072 -0.000407994 0.000294271 45 1 -0.000329315 0.000238252 0.000099907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721870 RMS 0.000117361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 26 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 9 10 11 12 13 14 15 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02927 0.00010 0.00026 0.00035 0.00051 Eigenvalues --- 0.00069 0.00084 0.00125 0.00159 0.00193 Eigenvalues --- 0.00229 0.00274 0.00288 0.00318 0.00459 Eigenvalues --- 0.00522 0.00708 0.00776 0.00961 0.01064 Eigenvalues --- 0.01159 0.01194 0.01514 0.01614 0.01890 Eigenvalues --- 0.02003 0.02050 0.02275 0.02541 0.02624 Eigenvalues --- 0.02819 0.03297 0.03493 0.03629 0.03941 Eigenvalues --- 0.04226 0.04628 0.04941 0.04978 0.05022 Eigenvalues --- 0.05232 0.05296 0.05515 0.05744 0.05922 Eigenvalues --- 0.06052 0.06228 0.06297 0.06458 0.06792 Eigenvalues --- 0.07077 0.07275 0.07666 0.08285 0.08798 Eigenvalues --- 0.09357 0.09437 0.09530 0.09670 0.09781 Eigenvalues --- 0.09999 0.10717 0.11239 0.11422 0.11627 Eigenvalues --- 0.12650 0.13117 0.13165 0.13374 0.13666 Eigenvalues --- 0.13951 0.14828 0.15490 0.16158 0.16822 Eigenvalues --- 0.17685 0.18394 0.18791 0.19055 0.19313 Eigenvalues --- 0.20868 0.21980 0.24359 0.25141 0.25778 Eigenvalues --- 0.28020 0.31275 0.32779 0.34837 0.36146 Eigenvalues --- 0.37256 0.40155 0.43373 0.45854 0.48296 Eigenvalues --- 0.51206 0.52385 0.56118 0.59091 0.60535 Eigenvalues --- 0.63172 0.65625 0.67503 0.69658 0.72569 Eigenvalues --- 0.73167 0.74195 0.74899 0.76779 0.77575 Eigenvalues --- 0.80357 0.81781 0.82502 0.83427 0.84737 Eigenvalues --- 0.85075 0.86425 0.86799 0.87160 0.87782 Eigenvalues --- 0.88745 0.89184 0.89869 0.92573 0.93310 Eigenvalues --- 0.94311 1.07383 1.11119 1.15352 Eigenvectors required to have negative eigenvalues: Y9 Z9 Y35 X35 X39 1 0.43578 0.41566 -0.38375 0.37789 0.18701 Z11 Y7 Z8 X27 Z7 1 -0.17809 0.13676 0.13567 0.11219 0.11169 RFO step: Lambda0=5.591544588D-11 Lambda=-1.88665307D-05. Linear search not attempted -- option 19 set. TrRot= -0.000040 0.002592 -0.002072 0.525063 0.000407 -0.524654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.68905 -0.00001 0.00000 -0.00454 -0.00495 -1.69400 Y1 2.55674 0.00000 0.00000 0.00228 0.00457 2.56131 Z1 1.91417 0.00002 0.00000 -0.00067 -0.00267 1.91150 X2 -4.22104 0.00002 0.00000 -0.00874 -0.00984 -4.23087 Y2 3.34093 -0.00001 0.00000 -0.00126 -0.00023 3.34070 Z2 0.84514 -0.00001 0.00000 0.00773 0.00647 0.85160 X3 -3.99429 -0.00001 0.00000 -0.01561 -0.01768 -4.01196 Y3 4.03755 -0.00002 0.00000 0.00313 0.00386 4.04142 Z3 -1.08103 0.00006 0.00000 0.00876 0.00728 -1.07375 X4 -4.88934 0.00003 0.00000 -0.00874 -0.01008 -4.89942 Y4 4.91964 -0.00002 0.00000 -0.00519 -0.00419 4.91545 Z4 1.99386 0.00000 0.00000 0.01299 0.01164 2.00551 X5 -6.27208 -0.00001 0.00000 -0.00419 -0.00446 -6.27654 Y5 1.30403 0.00000 0.00000 -0.00551 -0.00531 1.29872 Z5 0.85027 0.00001 0.00000 0.00887 0.00875 0.85902 X6 -6.22461 0.00000 0.00000 0.00125 0.00204 -6.22257 Y6 0.26678 0.00002 0.00000 -0.00756 -0.00697 0.25981 Z6 2.64048 -0.00001 0.00000 0.00741 0.00748 2.64796 X7 -4.60730 0.00002 0.00000 -0.00070 0.00012 -4.60718 Y7 -2.68931 0.00000 0.00000 -0.00116 -0.00059 -2.68991 Z7 -0.68664 0.00001 0.00000 0.00166 0.00177 -0.68487 X8 -4.12258 0.00000 0.00000 0.00214 0.00372 -4.11886 Y8 -2.82408 0.00000 0.00000 -0.00295 -0.00177 -2.82585 Z8 1.31940 -0.00001 0.00000 0.00082 0.00078 1.32018 X9 -2.13527 0.00001 0.00000 -0.00315 -0.00289 -2.13815 Y9 -2.54443 -0.00002 0.00000 0.00349 0.00479 -2.53965 Z9 -2.07752 0.00001 0.00000 -0.00195 -0.00274 -2.08026 X10 -1.94716 0.00000 0.00000 -0.00870 -0.00953 -1.95669 Y10 -1.12869 -0.00001 0.00000 0.00306 0.00413 -1.12456 Z10 -3.53756 0.00001 0.00000 -0.00299 -0.00414 -3.54170 X11 -0.00082 -0.00001 0.00000 0.00062 0.00173 0.00091 Y11 -4.17327 0.00002 0.00000 0.00738 0.00965 -4.16362 Z11 -1.57079 -0.00001 0.00000 -0.00568 -0.00690 -1.57770 X12 2.66336 -0.00001 0.00000 -0.00193 -0.00133 2.66202 Y12 -3.27849 0.00000 0.00000 0.01239 0.01566 -3.26283 Z12 -1.98552 -0.00001 0.00000 -0.01046 -0.01281 -1.99833 X13 2.82207 0.00000 0.00000 -0.00707 -0.00752 2.81455 Y13 -2.27481 -0.00002 0.00000 0.01189 0.01485 -2.25996 Z13 -3.78483 0.00003 0.00000 -0.01102 -0.01362 -3.79846 X14 3.53513 0.00000 0.00000 -0.00104 -0.00048 3.53465 Y14 -1.43922 0.00000 0.00000 0.01429 0.01834 -1.42089 Z14 0.06543 -0.00001 0.00000 -0.01264 -0.01567 0.04977 X15 5.51285 0.00003 0.00000 -0.00250 -0.00224 5.51061 Y15 -1.00497 0.00006 0.00000 0.01767 0.02246 -0.98252 Z15 -0.26185 -0.00007 0.00000 -0.01742 -0.02123 -0.28308 X16 2.07182 0.00001 0.00000 -0.00505 -0.00550 2.06632 Y16 1.02830 0.00001 0.00000 0.01208 0.01552 1.04382 Z16 0.04469 0.00000 0.00000 -0.00944 -0.01246 0.03223 X17 2.34201 -0.00003 0.00000 -0.00844 -0.00988 2.33213 Y17 1.78628 -0.00001 0.00000 0.01418 0.01734 1.80362 Z17 -1.86188 0.00002 0.00000 -0.00918 -0.01244 -1.87432 X18 2.76993 -0.00001 0.00000 -0.00604 -0.00663 2.76330 Y18 3.02755 0.00003 0.00000 0.01160 0.01572 3.04327 Z18 1.98324 -0.00001 0.00000 -0.00833 -0.01200 1.97125 X19 4.42006 -0.00002 0.00000 -0.00941 -0.01064 4.40942 Y19 4.12340 -0.00002 0.00000 0.01575 0.02043 4.14383 Z19 1.44756 0.00002 0.00000 -0.00987 -0.01434 1.43322 X20 3.10757 0.00000 0.00000 -0.00069 -0.00027 3.10730 Y20 2.16878 0.00001 0.00000 0.01024 0.01488 2.18366 Z20 3.82565 -0.00001 0.00000 -0.01005 -0.01366 3.81199 X21 0.36083 0.00000 0.00000 -0.00880 -0.00997 0.35086 Y21 4.58305 -0.00001 0.00000 0.00635 0.00951 4.59257 Z21 2.12819 0.00000 0.00000 -0.00173 -0.00486 2.12332 X22 0.18052 0.00000 0.00000 -0.00774 -0.00875 0.17177 Y22 5.67974 0.00000 0.00000 0.00340 0.00685 5.68659 Z22 3.84817 0.00000 0.00000 0.00025 -0.00304 3.84513 X23 -0.56265 -0.00007 0.00000 -0.00421 -0.00435 -0.56699 Y23 0.59478 0.00001 0.00000 0.00807 0.01052 0.60530 Z23 0.42278 0.00002 0.00000 -0.00782 -0.00981 0.41297 X24 -0.22406 0.00000 0.00000 0.00568 0.00786 -0.21620 Y24 -5.40868 0.00001 0.00000 0.00749 0.01000 -5.39868 Z24 0.04895 -0.00002 0.00000 -0.00498 -0.00587 0.04308 X25 -1.95968 0.00001 0.00000 0.00235 0.00292 -1.95676 Y25 1.80630 0.00003 0.00000 -0.00204 0.00053 1.80683 Z25 3.82519 -0.00006 0.00000 -0.00169 -0.00344 3.82175 X26 -5.95781 -0.00002 0.00000 -0.00401 -0.00427 -5.96209 Y26 -0.46155 0.00001 0.00000 -0.00215 -0.00224 -0.46379 Z26 -1.17603 0.00000 0.00000 0.00596 0.00609 -1.16994 X27 -6.19502 -0.00001 0.00000 0.00099 0.00249 -6.19254 Y27 -4.97804 -0.00001 0.00000 -0.00226 -0.00249 -4.98053 Z27 -1.41130 0.00000 0.00000 0.00089 0.00202 -1.40928 X28 -5.20125 0.00000 0.00000 0.00353 0.00588 -5.19538 Y28 -6.73761 -0.00001 0.00000 -0.00161 -0.00136 -6.73896 Z28 -1.03172 0.00000 0.00000 -0.00266 -0.00152 -1.03325 X29 -7.91252 0.00001 0.00000 0.00238 0.00426 -7.90826 Y29 -4.92964 0.00000 0.00000 -0.00554 -0.00624 -4.93588 Z29 -0.28268 -0.00001 0.00000 0.00309 0.00482 -0.27786 X30 -6.69161 0.00000 0.00000 -0.00166 -0.00090 -6.69250 Y30 -4.90454 0.00000 0.00000 -0.00022 -0.00106 -4.90560 Z30 -3.40584 0.00001 0.00000 0.00164 0.00293 -3.40291 X31 -8.86877 0.00002 0.00000 -0.00700 -0.00786 -8.87663 Y31 2.46880 -0.00002 0.00000 -0.01057 -0.01150 2.45731 Z31 0.50904 0.00000 0.00000 0.01511 0.01567 0.52471 X32 -10.30897 0.00002 0.00000 -0.00400 -0.00427 -10.31324 Y32 1.00007 0.00001 0.00000 -0.01340 -0.01492 0.98515 Z32 0.46419 0.00001 0.00000 0.01617 0.01754 0.48173 X33 -9.28572 0.00001 0.00000 -0.00655 -0.00738 -9.29310 Y33 3.75588 -0.00001 0.00000 -0.01311 -0.01389 3.74199 Z33 2.06058 0.00001 0.00000 0.01733 0.01778 2.07836 X34 -8.95188 0.00000 0.00000 -0.01247 -0.01438 -8.96626 Y34 3.52925 -0.00002 0.00000 -0.00892 -0.01025 3.51900 Z34 -1.25717 0.00003 0.00000 0.01651 0.01689 -1.24029 X35 -1.30959 0.00002 0.00000 0.00042 0.00127 -1.30832 Y35 -5.37201 0.00001 0.00000 0.00391 0.00521 -5.36679 Z35 -3.69579 -0.00001 0.00000 -0.00330 -0.00381 -3.69960 X36 0.27713 -0.00002 0.00000 -0.01856 -0.02155 0.25558 Y36 6.85841 -0.00001 0.00000 0.00950 0.01211 6.87052 Z36 -0.42179 0.00003 0.00000 0.00176 -0.00180 -0.42359 X37 3.91812 -0.00001 0.00000 0.00101 0.00224 3.92036 Y37 -4.90676 0.00001 0.00000 0.01478 0.01855 -4.88821 Z37 -2.05104 -0.00001 0.00000 -0.01249 -0.01495 -2.06599 X38 3.47511 0.00002 0.00000 0.00910 0.01151 3.48662 Y38 -3.08454 0.00000 0.00000 0.01424 0.01895 -3.06559 Z38 3.39802 -0.00002 0.00000 -0.01268 -0.01535 3.38267 X39 -0.53383 -0.00002 0.00000 -0.00273 -0.00263 -0.53646 Y39 -4.90771 0.00000 0.00000 0.00545 0.00674 -4.90097 Z39 -5.28361 0.00000 0.00000 -0.00439 -0.00527 -5.28888 X40 5.99642 0.00072 0.00000 0.02321 0.02090 6.01731 Y40 1.36012 0.00043 0.00000 -0.01936 -0.01530 1.34481 Z40 -4.86342 0.00009 0.00000 -0.01380 -0.01826 -4.88168 X41 6.92259 0.00016 0.00000 0.02827 0.02535 6.94795 Y41 3.70392 -0.00022 0.00000 -0.03917 -0.03454 3.66938 Z41 -3.94619 0.00001 0.00000 0.02248 0.01721 -3.92897 X42 5.28663 0.00019 0.00000 0.03417 0.03091 5.31753 Y42 4.86888 -0.00011 0.00000 -0.01747 -0.01342 4.85546 Z42 -3.49350 0.00002 0.00000 -0.01645 -0.02138 -3.51488 X43 8.05691 -0.00044 0.00000 -0.02497 -0.02717 8.02973 Y43 3.46069 0.00003 0.00000 -0.06262 -0.05720 3.40349 Z43 -2.23447 -0.00051 0.00000 0.05051 0.04492 -2.18956 X44 8.05374 -0.00030 0.00000 0.08097 0.07716 8.13090 Y44 4.69043 -0.00041 0.00000 -0.05206 -0.04723 4.64320 Z44 -5.36524 0.00029 0.00000 0.06028 0.05439 -5.31085 X45 7.40492 -0.00033 0.00000 0.01906 0.01704 7.42196 Y45 0.31131 0.00024 0.00000 -0.03503 -0.03049 0.28083 Z45 -5.29728 0.00010 0.00000 0.01440 0.00966 -5.28762 Item Value Threshold Converged? Maximum Force 0.000722 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.077162 0.001800 NO RMS Displacement 0.016046 0.001200 NO Predicted change in Energy=-1.028592D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896427 1.355387 1.011525 2 6 0 -2.238882 1.767824 0.450649 3 1 0 -2.123038 2.138626 -0.568203 4 1 0 -2.592662 2.601144 1.061269 5 6 0 -3.321401 0.687253 0.454575 6 1 0 -3.292843 0.137483 1.401239 7 6 0 -2.438014 -1.423437 -0.362418 8 1 0 -2.179604 -1.495376 0.698608 9 6 0 -1.131461 -1.343924 -1.100827 10 1 0 -1.035437 -0.595092 -1.874189 11 6 0 0.000482 -2.203291 -0.834881 12 6 0 1.408683 -1.726615 -1.057471 13 1 0 1.489394 -1.195920 -2.010056 14 6 0 1.870456 -0.751901 0.026336 15 1 0 2.916090 -0.519926 -0.149800 16 6 0 1.093448 0.552365 0.017056 17 1 0 1.234110 0.954436 -0.991845 18 6 0 1.462277 1.610429 1.043139 19 1 0 2.333366 2.192823 0.758428 20 1 0 1.644312 1.155545 2.017219 21 6 0 0.185669 2.430282 1.123614 22 1 0 0.090897 3.009212 2.034756 23 8 0 -0.300040 0.320309 0.218535 24 1 0 -0.114409 -2.856860 0.022796 25 1 0 -1.035472 0.956131 2.022385 26 8 0 -3.155000 -0.245425 -0.619107 27 6 0 -3.276949 -2.635581 -0.745760 28 1 0 -2.749274 -3.566106 -0.546770 29 1 0 -4.184871 -2.611955 -0.147039 30 1 0 -3.541521 -2.595932 -1.800741 31 6 0 -4.697310 1.300350 0.277665 32 1 0 -5.457532 0.521316 0.254919 33 1 0 -4.917698 1.980176 1.099820 34 1 0 -4.744742 1.862176 -0.656332 35 8 0 -0.692332 -2.839986 -1.957743 36 17 0 0.135247 3.635722 -0.224157 37 1 0 2.074567 -2.586727 -1.093272 38 35 0 1.845040 -1.622242 1.790031 39 1 0 -0.283880 -2.593481 -2.798756 40 8 0 3.184225 0.711645 -2.583275 41 6 0 3.676694 1.941750 -2.079123 42 1 0 2.813918 2.569397 -1.859995 43 1 0 4.249153 1.801051 -1.158663 44 1 0 4.302689 2.457075 -2.810380 45 1 0 3.927534 0.148607 -2.798087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512241 0.000000 3 H 2.147924 1.090401 0.000000 4 H 2.105136 1.091989 1.757740 0.000000 5 C 2.576256 1.529541 2.142109 2.135912 0.000000 6 H 2.716243 2.161589 3.041664 2.583691 1.095096 7 C 3.462090 3.299224 3.581878 4.271774 2.429581 8 H 3.141864 3.273145 3.848894 4.133234 2.475303 9 C 3.435630 3.649170 3.659928 4.730046 3.367609 10 H 3.485834 3.526546 3.218958 4.610617 3.506163 11 C 4.108266 4.736782 4.840734 5.779480 4.588338 12 C 4.369555 5.271647 5.258567 6.263331 5.521479 13 H 4.618578 5.360867 5.123261 6.365055 5.724028 14 C 3.614817 4.838979 4.965543 5.677448 5.404621 15 H 4.404629 5.671691 5.712773 6.446248 6.381915 16 C 2.365040 3.573481 3.633804 4.344569 4.438525 17 H 2.951854 3.847605 3.585000 4.644471 4.787086 18 C 2.372663 3.751586 3.966094 4.174252 4.907365 19 H 3.346180 4.602261 4.649992 4.952191 5.859647 20 H 2.739839 4.231811 4.673734 4.577723 5.226802 21 C 1.529345 2.601957 2.877054 2.784278 3.973072 22 H 2.181044 3.078687 3.526305 2.883693 4.419530 23 O 1.433840 2.430697 2.692315 3.341935 3.052701 24 H 4.396835 5.107264 5.416526 6.083583 4.799163 25 H 1.095708 2.139485 3.048318 2.460620 2.784923 26 O 3.212897 2.456994 2.598314 3.353035 1.431911 27 C 4.968174 4.679632 4.914884 5.581836 3.533271 28 H 5.484744 5.450335 5.739041 6.375366 4.406936 29 H 5.281660 4.829758 5.195821 5.583148 3.462989 30 H 5.524335 5.080156 5.093847 6.008413 3.989261 31 C 3.871471 2.508450 2.836384 2.595312 1.516678 32 H 4.698063 3.457137 3.796323 3.630890 2.151849 33 H 4.070476 2.764520 3.258455 2.406841 2.153174 34 H 4.224703 2.741103 2.637712 2.850908 2.154173 35 O 5.143866 5.424397 5.363237 6.506273 5.017239 36 Cl 2.791270 3.095302 2.731211 3.188127 4.593752 37 H 5.366306 6.320732 6.342283 7.303361 6.498557 38 Br 4.121648 5.474021 5.954077 6.169382 5.814578 39 H 5.521505 5.779416 5.545332 6.871274 5.529368 40 O 5.476195 6.303198 5.853532 7.086983 7.179993 41 C 5.550618 6.436151 5.996544 7.042847 7.547630 42 H 4.846247 5.613589 5.121311 6.145397 6.822158 43 H 5.602261 6.684728 6.408386 7.237311 7.820253 44 H 6.546104 7.341766 6.813130 7.909253 8.480504 45 H 6.264189 7.155477 6.748481 7.963827 7.963480 6 7 8 9 10 6 H 0.000000 7 C 2.505532 0.000000 8 H 2.097432 1.094408 0.000000 9 C 3.623048 1.502881 2.087944 0.000000 10 H 4.044870 2.222347 2.956166 1.080767 0.000000 11 C 4.617948 2.603393 2.757809 1.445868 2.177061 12 C 5.623563 3.920725 4.001636 2.569175 2.814444 13 H 6.023678 4.265092 4.570349 2.778036 2.598890 14 C 5.416735 4.377785 4.172253 3.260751 3.475745 15 H 6.433410 5.433964 5.257129 4.238643 4.312046 16 C 4.618186 4.064359 3.920540 3.129824 3.070117 17 H 5.185322 4.419836 4.529090 3.300040 2.886246 18 C 4.990889 5.137334 4.798753 4.477977 4.428736 19 H 6.024273 6.090952 5.828662 5.288709 5.104114 20 H 5.078522 5.383234 4.836161 4.865643 5.038735 21 C 4.175410 4.893175 4.602819 4.574671 4.430668 22 H 4.483065 5.638281 5.218409 5.502349 5.435025 23 O 3.223210 2.819412 2.657056 2.280713 2.399638 24 H 4.579153 2.757214 2.564253 2.141471 3.092319 25 H 2.480269 3.649213 3.011862 3.879939 4.193994 26 O 2.060926 1.402737 2.061589 2.352332 2.487980 27 C 3.507098 1.523173 2.142529 2.529342 3.234397 28 H 4.219808 2.172993 2.482622 2.803995 3.677798 29 H 3.279068 2.123787 2.446009 3.441064 4.119431 30 H 4.217353 2.158991 3.051685 2.804601 3.207679 31 C 2.141776 3.596268 3.785779 4.648409 4.651074 32 H 2.479366 3.644264 3.874109 4.902250 5.033327 33 H 2.475182 4.457752 4.442701 5.498007 5.527086 34 H 3.052241 4.025250 4.437224 4.851027 4.613056 35 O 5.187556 2.756642 3.328086 1.779140 2.272498 36 Cl 5.160560 5.677664 5.704226 5.212483 4.689658 37 H 6.515597 4.717073 4.743401 3.438493 3.774728 38 Br 5.444780 4.797615 4.171937 4.158615 4.772703 39 H 5.843970 3.456159 4.126883 2.272168 2.326633 40 O 7.626167 6.410955 6.664260 5.004814 4.473915 41 C 7.996421 7.187573 7.336611 5.905174 5.355535 42 H 7.337737 6.765223 6.928499 5.608604 4.983144 43 H 8.136477 7.466560 7.459545 6.232593 5.846398 44 H 8.989458 8.154015 8.363910 6.848369 6.219950 45 H 8.352743 6.994570 7.226805 5.540919 5.102721 11 12 13 14 15 11 C 0.000000 12 C 1.503262 0.000000 13 H 2.147718 1.093421 0.000000 14 C 2.518935 1.529033 2.118786 0.000000 15 H 3.435670 2.133599 2.439874 1.085443 0.000000 16 C 3.084480 2.539238 2.706004 1.518202 2.121243 17 H 3.393776 2.687530 2.392897 2.086436 2.389945 18 C 4.495361 3.943513 4.147087 2.604054 2.841670 19 H 5.225592 4.417525 4.456498 3.069469 2.919495 20 H 4.703024 4.220910 4.666083 2.766424 3.020031 21 C 5.033886 4.851051 4.966783 3.764149 4.216694 22 H 5.950898 5.807451 5.999954 4.620233 5.020838 23 O 2.751101 2.955980 3.235374 2.428503 3.344422 24 H 1.084418 2.182714 3.076263 2.893191 3.830793 25 H 4.383962 4.759888 5.221767 3.917397 4.744678 26 O 3.719794 4.818017 4.940504 5.091986 6.095386 27 C 3.307018 4.783151 5.137032 5.535356 6.571522 28 H 3.082439 4.575275 5.072011 5.439679 6.444622 29 H 4.261139 5.735900 6.137856 6.336943 7.402718 30 H 3.692266 5.080617 5.226275 6.002345 6.981127 31 C 5.965108 6.944656 7.052684 6.885525 7.839642 32 H 6.196859 7.343055 7.505917 7.441286 8.447812 33 H 6.740398 7.643121 7.798061 7.395650 8.317469 34 H 6.251165 7.134772 7.074531 7.145648 8.038615 35 O 1.464987 2.542508 2.732328 3.855457 4.655324 36 Cl 5.872412 5.574110 5.326154 4.724926 5.000802 37 H 2.124998 1.088337 1.765578 2.159114 2.422802 38 Br 3.260396 2.882633 3.840429 1.966916 2.474913 39 H 2.022354 2.578430 2.391595 4.001716 4.642888 40 O 4.657248 3.380198 2.615308 3.267724 2.740522 41 C 5.678384 4.432217 3.825444 3.866679 3.218797 42 H 5.634256 4.590692 3.994308 3.934385 3.532580 43 H 5.847290 4.530225 4.162087 3.685103 2.860383 44 H 6.643087 5.380634 4.679692 4.925468 4.226568 45 H 4.980698 3.590378 2.893661 3.608303 2.912625 16 17 18 19 20 16 C 0.000000 17 H 1.095138 0.000000 18 C 1.519336 2.150243 0.000000 19 H 2.185894 2.409445 1.085836 0.000000 20 H 2.160540 3.043547 1.090362 1.770677 0.000000 21 C 2.361167 2.784335 1.519330 2.191427 2.133337 22 H 3.333515 3.832670 2.195582 2.706321 2.418572 23 O 1.426973 2.054447 2.334554 3.276068 2.777299 24 H 3.616873 4.168210 4.846000 5.659687 4.813545 25 H 2.952401 3.773140 2.761481 3.804742 2.687199 26 O 4.369266 4.565401 5.246570 6.161560 5.652108 27 C 5.463082 5.770479 6.609767 7.553258 6.798934 28 H 5.660938 6.041584 6.860137 7.791151 6.940578 29 H 6.156338 6.542033 7.150897 8.148201 7.270312 30 H 5.890593 6.005503 7.128752 7.999738 7.452735 31 C 5.844679 6.075612 6.214709 7.103383 6.577476 32 H 6.555370 6.820563 7.049199 7.984081 7.344667 33 H 6.272551 6.578142 6.390932 7.262211 6.676947 34 H 6.021090 6.056669 6.440393 7.225683 6.961841 35 O 4.312410 4.363688 5.783928 6.470054 6.101188 36 Cl 3.237811 2.997689 2.732921 2.806984 3.667741 37 H 3.471214 3.640947 4.749239 5.132239 4.885169 38 Br 2.904694 3.840747 3.339837 3.982133 2.794280 39 H 4.440966 4.261096 5.956684 6.512469 6.400527 40 O 3.340425 2.528744 4.113854 3.752976 4.871645 41 C 3.605207 2.850119 3.842126 3.149487 4.639904 42 H 3.248346 2.420243 3.342864 2.688658 4.289493 43 H 3.591657 3.136091 3.556817 2.738424 4.157896 44 H 4.682044 3.870552 4.861518 4.084661 5.662743 45 H 4.014984 3.341617 4.792644 4.401022 5.423486 21 22 23 24 25 21 C 0.000000 22 H 1.083661 0.000000 23 O 2.346715 3.268286 0.000000 24 H 5.408856 6.204913 3.188600 0.000000 25 H 2.114733 2.341795 2.049147 4.402910 0.000000 26 O 4.621315 5.307683 3.028612 4.059166 3.593552 27 C 6.414613 7.137041 4.304548 3.262101 5.058383 28 H 6.881915 7.613518 4.657108 2.787462 5.476158 29 H 6.792668 7.391884 4.880955 4.081358 5.230330 30 H 6.906998 7.702151 4.805115 3.890817 5.789104 31 C 5.082899 5.379081 4.505548 6.192765 4.070822 32 H 6.020340 6.335812 5.161535 6.325734 4.782009 33 H 5.123233 5.197985 4.985438 6.901339 4.119645 34 H 5.272562 5.651642 4.785199 6.646089 4.664239 35 O 6.167769 7.125069 3.857141 2.063204 5.510868 36 Cl 1.808898 2.344604 3.373042 6.502071 3.687511 37 H 5.801113 6.710741 3.976236 2.471881 5.650797 38 Br 4.429512 4.958555 3.293094 2.913219 3.872898 39 H 6.390905 7.409013 4.194577 2.838881 6.033907 40 O 5.068144 6.014458 4.488138 5.514238 6.251217 41 C 4.762714 5.560703 4.870597 6.466621 6.324422 42 H 3.978564 4.772564 4.367542 6.447035 5.700290 43 H 4.702831 5.380397 4.978396 6.490967 6.225770 44 H 5.694460 6.443554 5.909756 7.468303 7.355570 45 H 5.881101 6.801413 5.196333 5.772999 6.965664 26 27 28 29 30 26 O 0.000000 27 C 2.396614 0.000000 28 H 3.346157 1.088079 0.000000 29 H 2.623728 1.087817 1.769499 0.000000 30 H 2.659049 1.088373 1.772381 1.774510 0.000000 31 C 2.360580 4.307711 5.306310 3.968513 4.564716 32 H 2.579431 3.965135 4.968338 3.405675 4.196912 33 H 3.318902 5.234829 6.178557 4.814494 5.589980 34 H 2.640199 4.732043 5.784474 4.537696 4.757325 35 O 3.819480 2.861980 2.597904 3.940618 2.863929 36 Cl 5.103431 7.158518 7.764719 7.596237 7.405251 37 H 5.749339 5.363010 4.952503 6.330605 5.660480 38 Br 5.718389 5.804469 5.508808 6.410273 6.546507 39 H 4.302042 3.629742 3.477874 4.716956 3.407090 40 O 6.705200 7.505142 7.592952 8.443053 7.535786 41 C 7.320343 8.431072 8.601026 9.288346 8.530573 42 H 6.714984 8.089003 8.385586 8.874890 8.189977 43 H 7.700692 8.746222 8.840744 9.572395 8.968852 44 H 8.229356 9.362089 9.546351 10.238512 9.385301 45 H 7.420614 7.991767 7.965381 8.969943 8.019599 31 32 33 34 35 31 C 0.000000 32 H 1.088737 0.000000 33 H 1.089345 1.770183 0.000000 34 H 1.090986 1.770975 1.768589 0.000000 35 O 6.178938 6.237095 7.101856 6.342399 0.000000 36 Cl 5.390676 6.419362 5.479598 5.210233 6.754627 37 H 7.927620 8.258938 8.634699 8.153934 2.909842 38 Br 7.323328 7.763953 7.693402 7.845450 4.686893 39 H 6.641133 6.767094 7.588775 6.658991 0.966903 40 O 8.405364 9.097886 8.989745 8.240471 5.294626 41 C 8.722946 9.534121 9.163555 8.541151 6.478280 42 H 7.911929 8.779771 8.299733 7.686502 6.447074 43 H 9.074852 9.892202 9.442668 9.008120 6.826127 44 H 9.585094 10.411778 10.026596 9.319326 7.330490 45 H 9.229015 9.876195 9.838011 9.095703 5.566061 36 37 38 39 40 36 Cl 0.000000 37 H 6.575348 0.000000 38 Br 5.884430 3.048992 0.000000 39 H 6.753310 2.910497 5.150978 0.000000 40 O 4.838588 3.785592 5.134807 4.795628 0.000000 41 C 4.341923 4.903654 5.570220 6.064020 1.417693 42 H 3.314860 5.264990 5.641919 6.093680 2.027684 43 H 4.600385 4.897519 5.117957 6.523052 2.085760 44 H 5.044337 5.775200 6.621529 6.822380 2.085441 45 H 5.759039 3.717787 5.340742 5.025442 0.956904 41 42 43 44 45 41 C 0.000000 42 H 1.089193 0.000000 43 H 1.093047 1.772603 0.000000 44 H 1.091864 1.769827 1.778033 0.000000 45 H 1.948125 2.824957 2.349834 2.338785 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 0.845491 1.380420 -1.006950 2 6 0 2.165306 1.842882 -0.431547 3 1 0 2.024786 2.207327 0.586495 4 1 0 2.493345 2.690096 -1.037401 5 6 0 3.288279 0.804427 -0.425477 6 1 0 3.290593 0.255515 -1.373067 7 6 0 2.477677 -1.339776 0.379618 8 1 0 2.233264 -1.419794 -0.684143 9 6 0 1.161424 -1.311400 1.104410 10 1 0 1.028830 -0.568044 1.877649 11 6 0 0.065953 -2.212913 0.825571 12 6 0 -1.361664 -1.790700 1.033999 13 1 0 -1.472495 -1.265030 1.986342 14 6 0 -1.849012 -0.832553 -0.053377 15 1 0 -2.904519 -0.640947 0.112092 16 6 0 -1.122514 0.500405 -0.034354 17 1 0 -1.288923 0.895164 0.973515 18 6 0 -1.520775 1.545294 -1.062934 19 1 0 -2.416384 2.093547 -0.786636 20 1 0 -1.675156 1.085385 -2.039427 21 6 0 -0.275636 2.413409 -1.129031 22 1 0 -0.193559 2.997023 -2.038416 23 8 0 0.280841 0.322037 -0.221525 24 1 0 0.214640 -2.860217 -0.031663 25 1 0 1.010197 0.988415 -2.016792 26 8 0 3.146446 -0.135676 0.645252 27 6 0 3.358251 -2.519639 0.770222 28 1 0 2.868594 -3.469301 0.564571 29 1 0 4.270792 -2.460396 0.181065 30 1 0 3.610117 -2.471643 1.827962 31 6 0 4.637857 1.469307 -0.233420 32 1 0 5.426994 0.719823 -0.203681 33 1 0 4.840673 2.158392 -1.052383 34 1 0 4.654075 2.031007 0.701716 35 8 0 0.770846 -2.824531 1.954835 36 17 0 -0.285315 3.617691 0.220681 37 1 0 -1.994555 -2.675660 1.061767 38 35 0 -1.772020 -1.698407 -1.817783 39 1 0 0.344546 -2.595171 2.791831 40 8 0 -3.244808 0.575513 2.544147 41 6 0 -3.778615 1.786746 2.036388 42 1 0 -2.938200 2.447225 1.827078 43 1 0 -4.335669 1.625802 1.109814 44 1 0 -4.431410 2.276606 2.761689 45 1 0 -3.968271 -0.015837 2.750473 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2517789 0.2096458 0.1597164 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 2488.3400609062 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 = 2488.2955940559 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= 1.10D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.61D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002607 0.000668 0.001882 Ang= -0.38 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= 25282227. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 2890. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2551 1385. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2890. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2895 2778. Error on total polarization charges = 0.01631 SCF Done: E(RwB97XD) = -3883.72108492 A.U. after 10 cycles NFock= 10 Conv=0.44D-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 0.000004978 0.000000762 -0.000004274 2 6 -0.000017271 0.000001779 0.000016531 3 1 0.000001673 0.000004480 -0.000010631 4 1 -0.000010312 -0.000000727 -0.000002442 5 6 0.000005407 -0.000005412 0.000008547 6 1 0.000002305 -0.000010469 0.000007747 7 6 -0.000008397 -0.000001979 -0.000005817 8 1 0.000000422 -0.000001998 0.000003984 9 6 -0.000002855 0.000004720 0.000000966 10 1 -0.000007044 -0.000004571 -0.000000648 11 6 -0.000004086 -0.000000197 -0.000005337 12 6 0.000002000 0.000006643 -0.000011681 13 1 -0.000004964 0.000006560 -0.000008685 14 6 0.000001767 -0.000001915 -0.000012775 15 1 -0.000007239 -0.000009757 0.000009730 16 6 -0.000004053 0.000004111 -0.000000727 17 1 0.000005282 0.000008172 -0.000013236 18 6 0.000007093 -0.000012338 -0.000003947 19 1 0.000006135 0.000007977 -0.000009170 20 1 0.000000010 0.000000149 0.000003288 21 6 0.000001070 0.000001108 -0.000001091 22 1 -0.000001726 -0.000000218 0.000000138 23 8 0.000016977 -0.000005997 0.000003813 24 1 0.000004589 0.000003471 -0.000001136 25 1 -0.000002845 -0.000008407 0.000023614 26 8 0.000009938 -0.000016318 0.000019098 27 6 0.000009158 -0.000001471 0.000006890 28 1 -0.000001553 0.000006587 -0.000000799 29 1 0.000004463 -0.000003015 0.000003828 30 1 0.000000901 -0.000002261 0.000001556 31 6 -0.000013370 -0.000001583 0.000025166 32 1 -0.000005373 -0.000007201 0.000010191 33 1 -0.000003439 -0.000004830 0.000005082 34 1 -0.000006169 0.000003988 -0.000000398 35 8 -0.000000837 0.000009334 -0.000015719 36 17 -0.000006801 0.000005050 -0.000000270 37 1 0.000001074 0.000002735 -0.000003315 38 35 0.000019917 -0.000009905 -0.000018999 39 1 -0.000001871 0.000002655 0.000012857 40 8 -0.000077785 -0.000242369 -0.000077563 41 6 -0.000080175 0.000071762 0.000027683 42 1 0.000011231 -0.000016762 -0.000021633 43 1 0.000116763 0.000007809 0.000136428 44 1 0.000098361 0.000146166 -0.000105040 45 1 -0.000063350 0.000063684 0.000008194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242369 RMS 0.000035901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 27 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 9 10 11 12 13 14 15 16 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02927 0.00019 0.00028 0.00035 0.00063 Eigenvalues --- 0.00077 0.00083 0.00125 0.00160 0.00193 Eigenvalues --- 0.00229 0.00273 0.00288 0.00318 0.00459 Eigenvalues --- 0.00522 0.00708 0.00776 0.00961 0.01064 Eigenvalues --- 0.01160 0.01193 0.01514 0.01614 0.01891 Eigenvalues --- 0.02003 0.02050 0.02275 0.02542 0.02625 Eigenvalues --- 0.02819 0.03297 0.03493 0.03629 0.03941 Eigenvalues --- 0.04226 0.04628 0.04941 0.04978 0.05022 Eigenvalues --- 0.05232 0.05298 0.05515 0.05744 0.05922 Eigenvalues --- 0.06052 0.06228 0.06297 0.06458 0.06792 Eigenvalues --- 0.07076 0.07276 0.07666 0.08285 0.08798 Eigenvalues --- 0.09356 0.09438 0.09530 0.09669 0.09781 Eigenvalues --- 0.09999 0.10716 0.11240 0.11421 0.11627 Eigenvalues --- 0.12650 0.13117 0.13166 0.13374 0.13665 Eigenvalues --- 0.13950 0.14828 0.15489 0.16158 0.16821 Eigenvalues --- 0.17684 0.18393 0.18789 0.19052 0.19312 Eigenvalues --- 0.20868 0.21980 0.24357 0.25140 0.25778 Eigenvalues --- 0.28019 0.31274 0.32779 0.34836 0.36141 Eigenvalues --- 0.37257 0.40155 0.43373 0.45854 0.48296 Eigenvalues --- 0.51206 0.52385 0.56118 0.59091 0.60535 Eigenvalues --- 0.63172 0.65623 0.67513 0.69658 0.72569 Eigenvalues --- 0.73167 0.74194 0.74899 0.76779 0.77573 Eigenvalues --- 0.80358 0.81782 0.82501 0.83429 0.84740 Eigenvalues --- 0.85076 0.86431 0.86799 0.87159 0.87783 Eigenvalues --- 0.88743 0.89184 0.89868 0.92573 0.93310 Eigenvalues --- 0.94311 1.07382 1.11118 1.15345 Eigenvectors required to have negative eigenvalues: Y9 Z9 Y35 X35 X39 1 0.43582 0.41562 -0.38366 0.37785 0.18697 Z11 Y7 Z8 X27 Z7 1 -0.17819 0.13678 0.13564 0.11221 0.11166 RFO step: Lambda0=4.261128429D-11 Lambda=-2.40129351D-06. Linear search not attempted -- option 19 set. TrRot= -0.000822 0.000534 -0.000271 -0.926287 -0.000225 0.926320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.69400 0.00000 0.00000 -0.00168 -0.00285 -1.69685 Y1 2.56131 0.00000 0.00000 0.00214 0.00296 2.56427 Z1 1.91150 0.00000 0.00000 -0.00197 -0.00293 1.90857 X2 -4.23087 -0.00002 0.00000 -0.00400 -0.00505 -4.23592 Y2 3.34070 0.00000 0.00000 -0.00036 0.00019 3.34089 Z2 0.85160 0.00002 0.00000 0.00160 0.00016 0.85176 X3 -4.01196 0.00000 0.00000 -0.00764 -0.00845 -4.02041 Y3 4.04142 0.00000 0.00000 -0.00068 -0.00047 4.04095 Z3 -1.07375 -0.00001 0.00000 0.00107 -0.00047 -1.07422 X4 -4.89942 -0.00001 0.00000 -0.00404 -0.00530 -4.90472 Y4 4.91545 0.00000 0.00000 -0.00083 -0.00010 4.91536 Z4 2.00551 0.00000 0.00000 0.00214 0.00032 2.00583 X5 -6.27654 0.00001 0.00000 -0.00141 -0.00239 -6.27893 Y5 1.29872 -0.00001 0.00000 -0.00298 -0.00249 1.29623 Z5 0.85902 0.00001 0.00000 0.00519 0.00384 0.86286 X6 -6.22257 0.00000 0.00000 0.00409 0.00290 -6.21968 Y6 0.25981 -0.00001 0.00000 -0.00382 -0.00301 0.25679 Z6 2.64796 0.00001 0.00000 0.00454 0.00338 2.65134 X7 -4.60718 -0.00001 0.00000 -0.00152 -0.00216 -4.60933 Y7 -2.68991 0.00000 0.00000 -0.00118 -0.00093 -2.69083 Z7 -0.68487 -0.00001 0.00000 0.00042 0.00001 -0.68487 X8 -4.11886 0.00000 0.00000 -0.00001 -0.00092 -4.11977 Y8 -2.82585 0.00000 0.00000 -0.00284 -0.00221 -2.82806 Z8 1.32018 0.00000 0.00000 -0.00005 -0.00037 1.31981 X9 -2.13815 0.00000 0.00000 -0.00254 -0.00300 -2.14115 Y9 -2.53965 0.00000 0.00000 0.00106 0.00115 -2.53850 Z9 -2.08026 0.00000 0.00000 -0.00122 -0.00132 -2.08158 X10 -1.95669 -0.00001 0.00000 -0.00429 -0.00459 -1.96129 Y10 -1.12456 0.00000 0.00000 0.00151 0.00134 -1.12322 Z10 -3.54170 0.00000 0.00000 -0.00093 -0.00127 -3.54297 X11 0.00091 0.00000 0.00000 -0.00155 -0.00202 -0.00111 Y11 -4.16362 0.00000 0.00000 0.00190 0.00215 -4.16147 Z11 -1.57770 -0.00001 0.00000 -0.00283 -0.00235 -1.58004 X12 2.66202 0.00000 0.00000 -0.00187 -0.00232 2.65971 Y12 -3.26283 0.00001 0.00000 0.00282 0.00308 -3.25975 Z12 -1.99833 -0.00001 0.00000 -0.00288 -0.00221 -2.00054 X13 2.81455 0.00000 0.00000 -0.00215 -0.00238 2.81217 Y13 -2.25996 0.00001 0.00000 0.00313 0.00307 -2.25689 Z13 -3.79846 -0.00001 0.00000 -0.00271 -0.00219 -3.80065 X14 3.53465 0.00000 0.00000 -0.00236 -0.00314 3.53151 Y14 -1.42089 0.00000 0.00000 0.00272 0.00338 -1.41751 Z14 0.04977 -0.00001 0.00000 -0.00261 -0.00214 0.04762 X15 5.51061 -0.00001 0.00000 -0.00225 -0.00300 5.50761 Y15 -0.98252 -0.00001 0.00000 0.00244 0.00311 -0.97941 Z15 -0.28308 0.00001 0.00000 -0.00191 -0.00126 -0.28434 X16 2.06632 0.00000 0.00000 -0.00220 -0.00306 2.06325 Y16 1.04382 0.00000 0.00000 0.00278 0.00338 1.04720 Z16 0.03223 0.00000 0.00000 -0.00365 -0.00383 0.02840 X17 2.33213 0.00001 0.00000 -0.00209 -0.00271 2.32941 Y17 1.80362 0.00001 0.00000 0.00200 0.00227 1.80590 Z17 -1.87432 -0.00001 0.00000 -0.00403 -0.00431 -1.87863 X18 2.76330 0.00001 0.00000 -0.00221 -0.00340 2.75990 Y18 3.04327 -0.00001 0.00000 0.00385 0.00483 3.04810 Z18 1.97125 0.00000 0.00000 -0.00473 -0.00517 1.96608 X19 4.40942 0.00001 0.00000 -0.00253 -0.00368 4.40574 Y19 4.14383 0.00001 0.00000 0.00394 0.00487 4.14871 Z19 1.43322 -0.00001 0.00000 -0.00560 -0.00602 1.42720 X20 3.10730 0.00000 0.00000 -0.00168 -0.00309 3.10421 Y20 2.18366 0.00000 0.00000 0.00496 0.00629 2.18995 Z20 3.81199 0.00000 0.00000 -0.00428 -0.00453 3.80746 X21 0.35086 0.00000 0.00000 -0.00268 -0.00394 0.34693 Y21 4.59257 0.00000 0.00000 0.00329 0.00421 4.59678 Z21 2.12332 0.00000 0.00000 -0.00504 -0.00609 2.11723 X22 0.17177 0.00000 0.00000 -0.00225 -0.00378 0.16799 Y22 5.68659 0.00000 0.00000 0.00509 0.00632 5.69291 Z22 3.84513 0.00000 0.00000 -0.00614 -0.00741 3.83772 X23 -0.56699 0.00002 0.00000 -0.00226 -0.00316 -0.57015 Y23 0.60530 -0.00001 0.00000 0.00291 0.00350 0.60879 Z23 0.41297 0.00000 0.00000 -0.00339 -0.00384 0.40913 X24 -0.21620 0.00000 0.00000 -0.00066 -0.00130 -0.21751 Y24 -5.39868 0.00000 0.00000 0.00117 0.00170 -5.39698 Z24 0.04308 0.00000 0.00000 -0.00329 -0.00261 0.04046 X25 -1.95676 0.00000 0.00000 0.00155 0.00015 -1.95660 Y25 1.80683 -0.00001 0.00000 0.00233 0.00348 1.81031 Z25 3.82175 0.00002 0.00000 -0.00136 -0.00222 3.81953 X26 -5.96209 0.00001 0.00000 -0.00312 -0.00377 -5.96585 Y26 -0.46379 -0.00002 0.00000 -0.00155 -0.00143 -0.46521 Z26 -1.16994 0.00002 0.00000 0.00367 0.00267 -1.16727 X27 -6.19254 0.00001 0.00000 -0.00081 -0.00127 -6.19381 Y27 -4.98053 0.00000 0.00000 -0.00129 -0.00122 -4.98175 Z27 -1.40928 0.00001 0.00000 -0.00069 -0.00090 -1.41018 X28 -5.19538 0.00000 0.00000 0.00027 -0.00019 -5.19556 Y28 -6.73896 0.00001 0.00000 -0.00111 -0.00094 -6.73990 Z28 -1.03325 0.00000 0.00000 -0.00291 -0.00267 -1.03592 X29 -7.90826 0.00000 0.00000 -0.00010 -0.00073 -7.90899 Y29 -4.93588 0.00000 0.00000 -0.00316 -0.00294 -4.93882 Z29 -0.27786 0.00000 0.00000 0.00041 -0.00004 -0.27790 X30 -6.69250 0.00000 0.00000 -0.00205 -0.00225 -6.69475 Y30 -4.90560 0.00000 0.00000 0.00024 -0.00006 -4.90566 Z30 -3.40291 0.00000 0.00000 -0.00032 -0.00062 -3.40352 X31 -8.87663 -0.00001 0.00000 -0.00396 -0.00494 -8.88157 Y31 2.45731 0.00000 0.00000 -0.00668 -0.00634 2.45096 Z31 0.52471 0.00003 0.00000 0.01182 0.00991 0.53462 X32 -10.31324 -0.00001 0.00000 -0.00183 -0.00275 -10.31599 Y32 0.98515 -0.00001 0.00000 -0.00885 -0.00857 0.97658 Z32 0.48173 0.00001 0.00000 0.01469 0.01285 0.49458 X33 -9.29310 0.00000 0.00000 -0.00220 -0.00343 -9.29653 Y33 3.74199 0.00000 0.00000 -0.00803 -0.00743 3.73456 Z33 2.07836 0.00001 0.00000 0.01340 0.01120 2.08955 X34 -8.96626 -0.00001 0.00000 -0.00989 -0.01067 -8.97693 Y34 3.51900 0.00000 0.00000 -0.00602 -0.00600 3.51300 Z34 -1.24029 0.00000 0.00000 0.01251 0.01040 -1.22989 X35 -1.30832 0.00000 0.00000 -0.00175 -0.00189 -1.31021 Y35 -5.36679 0.00001 0.00000 0.00224 0.00206 -5.36473 Z35 -3.69960 -0.00002 0.00000 -0.00287 -0.00236 -3.70195 X36 0.25558 -0.00001 0.00000 -0.00502 -0.00602 0.24956 Y36 6.87052 0.00001 0.00000 0.00021 0.00068 6.87120 Z36 -0.42359 0.00000 0.00000 -0.00771 -0.00918 -0.43278 X37 3.92036 0.00000 0.00000 -0.00143 -0.00181 3.91855 Y37 -4.88821 0.00000 0.00000 0.00319 0.00348 -4.88472 Z37 -2.06599 0.00000 0.00000 -0.00318 -0.00204 -2.06803 X38 3.48662 0.00002 0.00000 -0.00413 -0.00530 3.48132 Y38 -3.06559 -0.00001 0.00000 0.00310 0.00436 -3.06124 Z38 3.38267 -0.00002 0.00000 -0.00242 -0.00166 3.38100 X39 -0.53646 0.00000 0.00000 -0.00264 -0.00258 -0.53904 Y39 -4.90097 0.00000 0.00000 0.00370 0.00327 -4.89770 Z39 -5.28888 0.00001 0.00000 -0.00282 -0.00228 -5.29117 X40 6.01731 -0.00008 0.00000 0.01280 0.01259 6.02991 Y40 1.34481 -0.00024 0.00000 -0.00446 -0.00460 1.34022 Z40 -4.88168 -0.00008 0.00000 0.01226 0.01256 -4.86912 X41 6.94795 -0.00008 0.00000 0.02332 0.02291 6.97086 Y41 3.66938 0.00007 0.00000 -0.00568 -0.00562 3.66375 Z41 -3.92897 0.00003 0.00000 0.00627 0.00628 -3.92269 X42 5.31753 0.00001 0.00000 0.02769 0.02718 5.34471 Y42 4.85546 -0.00002 0.00000 -0.00672 -0.00663 4.84882 Z42 -3.51488 -0.00002 0.00000 0.02427 0.02385 -3.49103 X43 8.02973 0.00012 0.00000 0.04114 0.04051 8.07024 Y43 3.40349 0.00001 0.00000 -0.00836 -0.00795 3.39554 Z43 -2.18956 0.00014 0.00000 -0.00507 -0.00486 -2.19442 X44 8.13090 0.00010 0.00000 0.00912 0.00886 8.13976 Y44 4.64320 0.00015 0.00000 -0.00259 -0.00274 4.64046 Z44 -5.31085 -0.00011 0.00000 -0.00438 -0.00438 -5.31523 X45 7.42196 -0.00006 0.00000 0.00830 0.00818 7.43015 Y45 0.28083 0.00006 0.00000 -0.00328 -0.00345 0.27738 Z45 -5.28762 0.00001 0.00000 -0.00454 -0.00386 -5.29148 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.040506 0.001800 NO RMS Displacement 0.006787 0.001200 NO Predicted change in Energy=-9.942613D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897934 1.356954 1.009973 2 6 0 -2.241553 1.767924 0.450731 3 1 0 -2.127510 2.138376 -0.568454 4 1 0 -2.595465 2.601094 1.061439 5 6 0 -3.322668 0.685933 0.456606 6 1 0 -3.291311 0.135890 1.403028 7 6 0 -2.439155 -1.423927 -0.362415 8 1 0 -2.180090 -1.496546 0.698415 9 6 0 -1.133047 -1.343317 -1.101527 10 1 0 -1.037869 -0.594384 -1.874859 11 6 0 -0.000587 -2.202154 -0.836124 12 6 0 1.407456 -1.724986 -1.058639 13 1 0 1.488136 -1.194293 -2.011218 14 6 0 1.868795 -0.750112 0.025201 15 1 0 2.914503 -0.518282 -0.150468 16 6 0 1.091827 0.554156 0.015029 17 1 0 1.232673 0.955639 -0.994126 18 6 0 1.460479 1.612986 1.040402 19 1 0 2.331419 2.195402 0.755243 20 1 0 1.642677 1.158871 2.014822 21 6 0 0.183585 2.432512 1.120390 22 1 0 0.088895 3.012558 2.030833 23 8 0 -0.301711 0.322158 0.216501 24 1 0 -0.115099 -2.855961 0.021412 25 1 0 -1.035391 0.957975 2.021210 26 8 0 -3.156993 -0.246181 -0.617692 27 6 0 -3.277622 -2.636226 -0.746238 28 1 0 -2.749372 -3.566603 -0.548185 29 1 0 -4.185255 -2.613510 -0.147060 30 1 0 -3.542711 -2.595962 -1.801067 31 6 0 -4.699922 1.296993 0.282909 32 1 0 -5.458986 0.516782 0.261720 33 1 0 -4.919514 1.976246 1.105745 34 1 0 -4.750387 1.858999 -0.650831 35 8 0 -0.693333 -2.838894 -1.958990 36 17 0 0.132063 3.636080 -0.229016 37 1 0 2.073607 -2.584885 -1.094352 38 35 0 1.842233 -1.619937 1.789151 39 1 0 -0.285247 -2.591752 -2.799964 40 8 0 3.190890 0.709211 -2.576628 41 6 0 3.688818 1.938775 -2.075799 42 1 0 2.828300 2.565886 -1.847373 43 1 0 4.270588 1.796844 -1.161236 44 1 0 4.307377 2.455624 -2.812699 45 1 0 3.931864 0.146783 -2.800129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512270 0.000000 3 H 2.148001 1.090403 0.000000 4 H 2.105267 1.091966 1.757737 0.000000 5 C 2.576008 1.529558 2.142135 2.135998 0.000000 6 H 2.715464 2.161572 3.041566 2.584205 1.095101 7 C 3.462963 3.299722 3.581840 4.272305 2.429588 8 H 3.143796 3.274429 3.849724 4.134607 2.475312 9 C 3.435866 3.649399 3.659961 4.730271 3.367502 10 H 3.485622 3.526716 3.219005 4.610752 3.506458 11 C 4.108595 4.737028 4.841038 5.779734 4.587855 12 C 4.369477 5.271990 5.259451 6.263631 5.521102 13 H 4.618418 5.361576 5.124563 6.365688 5.724441 14 C 3.614456 4.839064 4.966512 5.677499 5.403667 15 H 4.404294 5.672133 5.714406 6.446625 6.381299 16 C 2.365068 3.574142 3.635153 4.345233 4.438481 17 H 2.952449 3.849372 3.587603 4.646236 4.788371 18 C 2.372464 3.751900 3.967129 4.174624 4.907009 19 H 3.346132 4.602992 4.651610 4.953033 5.859725 20 H 2.739281 4.231378 4.674083 4.577204 5.225548 21 C 1.529281 2.602194 2.877476 2.784783 3.973029 22 H 2.181057 3.078445 3.526037 2.883543 4.419292 23 O 1.433834 2.430656 2.692275 3.341972 3.052239 24 H 4.397583 5.107487 5.416746 6.083857 4.798218 25 H 1.095755 2.139450 3.048349 2.460657 2.784534 26 O 3.212894 2.456863 2.597763 3.352874 1.431922 27 C 4.969173 4.680033 4.914386 5.582343 3.533497 28 H 5.486082 5.450953 5.738808 6.376132 4.407078 29 H 5.282972 4.830351 5.195413 5.583905 3.463350 30 H 5.524703 5.080070 5.092749 6.008378 3.989529 31 C 3.871348 2.508689 2.837261 2.595289 1.516705 32 H 4.697763 3.457305 3.797037 3.630931 2.151848 33 H 4.070111 2.764763 3.259527 2.406990 2.153186 34 H 4.225129 2.741529 2.639000 2.850659 2.154271 35 O 5.144098 5.424621 5.363177 6.506502 5.017261 36 Cl 2.791129 3.096145 2.732032 3.189965 4.594410 37 H 5.366221 6.320983 6.343118 7.303564 6.497961 38 Br 4.120377 5.472319 5.953325 6.167644 5.811102 39 H 5.521167 5.779353 5.545059 6.871185 5.529411 40 O 5.477386 6.308503 5.861796 7.092014 7.185227 41 C 5.558669 6.448398 6.011788 7.055008 7.559340 42 H 4.848789 5.623294 5.135995 6.154645 6.832052 43 H 5.623279 6.708744 6.434570 7.261528 7.842771 44 H 6.550966 7.349244 6.822393 7.917028 8.487505 45 H 6.269636 7.162909 6.757427 7.971284 7.970271 6 7 8 9 10 6 H 0.000000 7 C 2.505193 0.000000 8 H 2.096697 1.094416 0.000000 9 C 3.622010 1.502898 2.087958 0.000000 10 H 4.044237 2.222438 2.956401 1.080742 0.000000 11 C 4.616179 2.603200 2.757340 1.445858 2.177119 12 C 5.621483 3.920686 4.001238 2.569371 2.814975 13 H 6.022422 4.265547 4.570486 2.778551 2.599843 14 C 5.413880 4.377522 4.171792 3.260746 3.476086 15 H 6.430662 5.433854 5.256661 4.238851 4.312836 16 C 4.616642 4.064863 3.921458 3.130043 3.070249 17 H 5.185052 4.420827 4.530437 3.300510 2.886802 18 C 4.989270 5.137886 4.799988 4.478165 4.428654 19 H 6.022982 6.091558 5.829874 5.288919 5.104160 20 H 5.075925 5.383628 4.837118 4.865925 5.038735 21 C 4.174836 4.893833 4.604620 4.574640 4.430076 22 H 4.482762 5.639244 5.220695 5.502588 5.434525 23 O 3.221839 2.820040 2.658615 2.280818 2.399119 24 H 4.576937 2.756679 2.563304 2.141332 3.092261 25 H 2.479344 3.650436 3.014100 3.880332 4.193946 26 O 2.060905 1.402692 2.061526 2.352480 2.488454 27 C 3.507728 1.523160 2.142537 2.529238 3.234100 28 H 4.220117 2.172972 2.482585 2.803871 3.677417 29 H 3.280413 2.123759 2.446042 3.440984 4.119247 30 H 4.218109 2.158986 3.051698 2.804452 3.207178 31 C 2.141732 3.595959 3.784978 4.648709 4.652301 32 H 2.479210 3.643525 3.872383 4.902261 5.034475 33 H 2.475144 4.457449 4.441919 5.498080 5.528048 34 H 3.052269 4.025243 4.436955 4.852123 4.615206 35 O 5.186713 2.756642 3.327784 1.779140 2.272357 36 Cl 5.160851 5.677378 5.705263 5.211159 4.687683 37 H 6.513207 4.716839 4.742619 3.438629 3.775257 38 Br 5.439236 4.795617 4.169415 4.157503 4.771972 39 H 5.843081 3.456122 4.126567 2.272013 2.326314 40 O 7.627928 6.414860 6.666236 5.008516 4.480429 41 C 8.004676 7.196909 7.344507 5.913689 5.366455 42 H 7.342998 6.772724 6.933135 5.615196 4.993528 43 H 8.155767 7.485461 7.477698 6.250076 5.865743 44 H 8.994086 8.159075 8.368680 6.852612 6.225251 45 H 8.357087 6.999961 7.231619 5.546077 5.109177 11 12 13 14 15 11 C 0.000000 12 C 1.503259 0.000000 13 H 2.147772 1.093412 0.000000 14 C 2.518907 1.529026 2.118773 0.000000 15 H 3.435593 2.133565 2.440062 1.085408 0.000000 16 C 3.084651 2.539069 2.705515 1.518189 2.121241 17 H 3.393752 2.687091 2.392059 2.086448 2.390137 18 C 4.495704 3.943455 4.146560 2.604148 2.841595 19 H 5.225821 4.417388 4.455835 3.069697 2.919654 20 H 4.703690 4.221152 4.665861 2.766576 3.019747 21 C 5.034084 4.850857 4.966139 3.764103 4.216655 22 H 5.951527 5.807561 5.999471 4.620421 5.020854 23 O 2.751518 2.956016 3.235106 2.428467 3.344404 24 H 1.084410 2.182611 3.076213 2.893173 3.830506 25 H 4.384244 4.759333 5.221199 3.916109 4.743120 26 O 3.719737 4.818246 4.941463 5.091739 6.095523 27 C 3.306880 4.783086 5.137294 5.535174 6.571381 28 H 3.082280 4.575078 5.071961 5.439564 6.444372 29 H 4.260923 5.735753 6.138128 6.336674 7.402470 30 H 3.692267 5.080743 5.226687 6.002233 6.981178 31 C 5.964898 6.944939 7.054189 6.885136 7.839803 32 H 6.196127 7.342813 7.507098 7.440251 8.447283 33 H 6.739861 7.642920 7.799086 7.394710 8.317005 34 H 6.252031 7.136545 7.077599 7.146890 8.040669 35 O 1.464979 2.542585 2.732443 3.855453 4.655370 36 Cl 5.871214 5.572784 5.324254 4.724357 5.000687 37 H 2.124958 1.088329 1.765549 2.159105 2.422575 38 Br 3.259913 2.882702 3.840489 1.966931 2.474980 39 H 2.022248 2.578515 2.391631 4.001636 4.643006 40 O 4.657353 3.377905 2.615797 3.262986 2.733017 41 C 5.682940 4.434227 3.829268 3.867403 3.216146 42 H 5.635551 4.588298 3.995226 3.927216 3.521223 43 H 5.860087 4.539971 4.172698 3.696381 2.867129 44 H 6.645322 5.381800 4.681067 4.927180 4.227492 45 H 4.983873 3.592901 2.897011 3.611532 2.915139 16 17 18 19 20 16 C 0.000000 17 H 1.095180 0.000000 18 C 1.519347 2.150187 0.000000 19 H 2.185908 2.409263 1.085846 0.000000 20 H 2.160622 3.043546 1.090372 1.770679 0.000000 21 C 2.361133 2.784407 1.519368 2.191517 2.133335 22 H 3.333629 3.832691 2.195677 2.706250 2.418812 23 O 1.427011 2.054568 2.334600 3.276074 2.777533 24 H 3.617404 4.168465 4.846883 5.660409 4.814804 25 H 2.951760 3.773112 2.760505 3.803854 2.685599 26 O 4.369593 4.566754 5.246601 6.161895 5.651648 27 C 5.463529 5.771110 6.610407 7.553835 6.799673 28 H 5.661508 6.042038 6.861093 7.791924 6.941845 29 H 6.156945 6.542957 7.151758 8.149039 7.271133 30 H 5.890704 6.005774 7.128892 7.999831 7.453055 31 C 5.845333 6.078078 6.214836 7.104224 6.576257 32 H 6.555563 6.822613 7.048901 7.984469 7.342974 33 H 6.272816 6.580312 6.390660 7.262707 6.675093 34 H 6.023076 6.060604 6.441711 7.227876 6.961835 35 O 4.312347 4.363364 5.783986 6.469955 6.101660 36 Cl 3.237122 2.996915 2.732951 2.807399 3.667878 37 H 3.471051 3.640401 4.749233 5.132115 4.885527 38 Br 2.904702 3.840805 3.340381 3.983099 2.795089 39 H 4.440412 4.260178 5.956156 6.511781 6.400487 40 O 3.338682 2.529754 4.110236 3.748176 4.866269 41 C 3.610138 2.858185 3.844781 3.150109 4.639841 42 H 3.245141 2.422179 3.334396 2.675399 4.278077 43 H 3.610041 3.156656 3.574595 2.755380 4.171364 44 H 4.685231 3.874399 4.864284 4.086849 5.664553 45 H 4.019562 3.346868 4.796579 4.404422 5.426643 21 22 23 24 25 21 C 0.000000 22 H 1.083663 0.000000 23 O 2.346512 3.268428 0.000000 24 H 5.409705 6.206360 3.189565 0.000000 25 H 2.114625 2.342098 2.049274 4.403662 0.000000 26 O 4.621232 5.307528 3.028453 4.058636 3.593744 27 C 6.415322 7.138230 4.305224 3.261766 5.060104 28 H 6.883006 7.615278 4.658139 2.787265 5.478260 29 H 6.793786 7.393526 4.881828 4.080849 5.232451 30 H 6.906935 7.702436 4.805215 3.890700 5.790244 31 C 5.083249 5.378771 4.505438 6.191608 4.070064 32 H 6.020461 6.335428 5.161145 6.323786 4.781073 33 H 5.123477 5.197489 4.985064 6.899884 4.118418 34 H 5.273540 5.651608 4.785902 6.645949 4.663995 35 O 6.167600 7.125311 3.857251 2.063162 5.511371 36 Cl 1.808902 2.344688 3.371753 6.501569 3.687643 37 H 5.800994 6.710978 3.976351 2.471608 5.650172 38 Br 4.429525 4.959094 3.292636 2.912698 3.870426 39 H 6.390009 7.408433 4.194068 2.838824 6.033821 40 O 5.067701 6.013026 4.488836 5.512698 6.250076 41 C 4.769283 5.565688 4.877746 6.469743 6.329739 42 H 3.977427 4.769102 4.369308 6.446113 5.699072 43 H 4.723715 5.399428 4.997877 6.502423 6.243803 44 H 5.698718 6.447136 5.913664 7.470169 7.358994 45 H 5.885968 6.805826 5.201343 5.775420 6.969717 26 27 28 29 30 26 O 0.000000 27 C 2.396538 0.000000 28 H 3.346071 1.088060 0.000000 29 H 2.623560 1.087808 1.769476 0.000000 30 H 2.659065 1.088374 1.772355 1.774517 0.000000 31 C 2.360741 4.307237 5.305651 3.967593 4.564778 32 H 2.579661 3.964314 4.967091 3.404148 4.197187 33 H 3.319020 5.234553 6.178040 4.813992 5.590191 34 H 2.640413 4.731298 5.783749 4.536132 4.756911 35 O 3.819799 2.861886 2.597543 3.940483 2.864072 36 Cl 5.103029 7.157883 7.764224 7.596270 7.403624 37 H 5.749428 5.362786 4.952090 6.330208 5.660618 38 Br 5.715974 5.802927 5.507767 6.408332 6.545221 39 H 4.302434 3.629611 3.477464 4.716824 3.407181 40 O 6.711619 7.508924 7.594991 8.446940 7.541024 41 C 7.332478 8.439767 8.607734 9.297546 8.540160 42 H 6.726334 8.096712 8.390813 8.882970 8.199792 43 H 7.722587 8.763550 8.855633 9.590675 8.986310 44 H 8.236178 9.366398 9.549500 10.243366 9.389665 45 H 7.427607 7.996267 7.968651 8.974720 8.024340 31 32 33 34 35 31 C 0.000000 32 H 1.088741 0.000000 33 H 1.089341 1.770154 0.000000 34 H 1.090993 1.770990 1.768589 0.000000 35 O 6.179355 6.237272 7.102026 6.343592 0.000000 36 Cl 5.392724 6.421111 5.482249 5.212893 6.752731 37 H 7.927580 8.258282 8.634123 8.155471 2.909996 38 Br 7.319634 7.759280 7.689005 7.843414 4.686525 39 H 6.641972 6.767900 7.589308 6.660738 0.966877 40 O 8.413522 9.105691 8.996883 8.251944 5.296954 41 C 8.737640 9.548213 9.177527 8.559035 6.484059 42 H 7.926053 8.793532 8.312472 7.705056 6.451821 43 H 9.099750 9.916046 9.467278 9.035616 6.838639 44 H 9.594616 10.420797 10.035911 9.331276 7.332656 45 H 9.237739 9.884325 9.846302 9.106736 5.569041 36 37 38 39 40 36 Cl 0.000000 37 H 6.574101 0.000000 38 Br 5.884164 3.049466 0.000000 39 H 6.750542 2.910903 5.150784 0.000000 40 O 4.840896 3.781076 5.128726 4.798934 0.000000 41 C 4.352236 4.902616 5.568855 6.069867 1.417953 42 H 3.321760 5.259947 5.631851 6.099413 2.027443 43 H 4.623766 4.902116 5.126020 6.534588 2.086151 44 H 5.049965 5.774875 6.623002 6.824102 2.086200 45 H 5.764053 3.718171 5.343158 5.028280 0.956724 41 42 43 44 45 41 C 0.000000 42 H 1.089008 0.000000 43 H 1.093172 1.772683 0.000000 44 H 1.092140 1.769656 1.778391 0.000000 45 H 1.948067 2.824475 2.350193 2.339213 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 0.845050 1.383161 -1.004358 2 6 0 2.164834 1.845866 -0.429003 3 1 0 2.024543 2.209355 0.589414 4 1 0 2.492399 2.693694 -1.034214 5 6 0 3.287993 0.807579 -0.424223 6 1 0 3.289296 0.258726 -1.371855 7 6 0 2.479513 -1.337358 0.381073 8 1 0 2.235683 -1.417945 -0.682788 9 6 0 1.162868 -1.310128 1.105231 10 1 0 1.029231 -0.567190 1.878657 11 6 0 0.068458 -2.212601 0.825384 12 6 0 -1.359849 -1.792072 1.032464 13 1 0 -1.472397 -1.267007 1.984929 14 6 0 -1.847048 -0.833958 -0.054999 15 1 0 -2.903067 -0.644118 0.109003 16 6 0 -1.122568 0.500049 -0.033721 17 1 0 -1.290755 0.893503 0.974410 18 6 0 -1.521156 1.545603 -1.061514 19 1 0 -2.417708 2.092447 -0.785436 20 1 0 -1.674049 1.086685 -2.038718 21 6 0 -0.276927 2.415250 -1.125437 22 1 0 -0.194900 3.000514 -2.033767 23 8 0 0.281285 0.323879 -0.219519 24 1 0 0.218603 -2.859544 -0.031859 25 1 0 1.009775 0.992079 -2.014605 26 8 0 3.147126 -0.132634 0.646549 27 6 0 3.360940 -2.516289 0.772514 28 1 0 2.872291 -3.466447 0.566852 29 1 0 4.273752 -2.456361 0.183865 30 1 0 3.612140 -2.467781 1.830391 31 6 0 4.637861 1.472365 -0.233668 32 1 0 5.426969 0.722801 -0.205034 33 1 0 4.839748 2.161523 -1.052795 34 1 0 4.655321 2.033955 0.701520 35 8 0 0.773014 -2.823761 1.955095 36 17 0 -0.288601 3.617061 0.226466 37 1 0 -1.991750 -2.677766 1.059079 38 35 0 -1.765847 -1.698319 -1.819965 39 1 0 0.345858 -2.594761 2.791723 40 8 0 -3.255636 0.566332 2.533851 41 6 0 -3.796159 1.776256 2.029361 42 1 0 -2.958623 2.437453 1.811897 43 1 0 -4.361345 1.613315 1.107927 44 1 0 -4.443112 2.266630 2.759946 45 1 0 -3.976237 -0.025487 2.747873 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2519482 0.2095504 0.1596527 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 2488.2723257992 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 = 2488.2278753954 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= 1.10D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.62D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000411 0.000636 -0.000699 Ang= -0.12 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= 25299648. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2861. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2262 1033. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2861. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 811 115. Error on total polarization charges = 0.01631 SCF Done: E(RwB97XD) = -3883.72108332 A.U. after 10 cycles NFock= 10 Conv=0.23D-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 0.000003255 -0.000002671 0.000002884 2 6 0.000003816 -0.000008621 0.000007539 3 1 -0.000001274 0.000004493 -0.000007733 4 1 -0.000004189 0.000005598 0.000012320 5 6 0.000001148 -0.000007317 0.000010971 6 1 0.000001008 -0.000004371 0.000005693 7 6 0.000002840 -0.000002930 0.000006406 8 1 0.000000968 -0.000002252 0.000003433 9 6 -0.000009714 0.000007358 -0.000005186 10 1 -0.000001068 0.000008054 -0.000002886 11 6 0.000011508 -0.000002791 -0.000001208 12 6 -0.000003956 0.000003446 -0.000006587 13 1 -0.000003277 0.000002305 -0.000007741 14 6 0.000006211 0.000002164 -0.000006631 15 1 0.000001670 0.000000862 -0.000003409 16 6 0.000000548 0.000004966 0.000000374 17 1 0.000000775 0.000005153 -0.000007801 18 6 -0.000000294 0.000000227 -0.000000771 19 1 0.000002392 0.000002033 -0.000004725 20 1 0.000002238 -0.000001547 -0.000000819 21 6 0.000001354 -0.000000948 0.000002124 22 1 0.000001120 -0.000001251 0.000001397 23 8 -0.000003646 -0.000002504 -0.000000713 24 1 0.000002569 -0.000005037 0.000002952 25 1 0.000001928 -0.000004230 0.000005361 26 8 -0.000001720 -0.000001899 0.000003920 27 6 0.000002114 -0.000003774 0.000004194 28 1 0.000002483 -0.000003432 0.000001152 29 1 -0.000001242 -0.000003021 0.000005282 30 1 0.000000116 -0.000000626 0.000002258 31 6 0.000000965 -0.000004360 0.000013683 32 1 -0.000003428 -0.000006460 0.000006211 33 1 -0.000000535 -0.000001029 0.000008160 34 1 -0.000000855 0.000000024 0.000003274 35 8 -0.000005582 -0.000004268 0.000005357 36 17 -0.000005014 0.000000639 0.000003573 37 1 0.000002746 -0.000002723 -0.000004983 38 35 0.000019342 -0.000001166 -0.000014746 39 1 0.000002606 0.000002618 -0.000014467 40 8 -0.000078980 0.000036545 -0.000009212 41 6 0.000010945 0.000000973 -0.000052544 42 1 -0.000079162 0.000068681 0.000024272 43 1 0.000041608 -0.000008507 0.000063956 44 1 0.000002380 0.000001218 -0.000023051 45 1 0.000073285 -0.000069620 -0.000031532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079162 RMS 0.000017827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 28 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 9 10 11 12 13 14 15 16 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02927 0.00019 0.00028 0.00039 0.00063 Eigenvalues --- 0.00074 0.00088 0.00126 0.00160 0.00193 Eigenvalues --- 0.00229 0.00273 0.00288 0.00319 0.00459 Eigenvalues --- 0.00522 0.00708 0.00776 0.00962 0.01064 Eigenvalues --- 0.01160 0.01194 0.01514 0.01614 0.01891 Eigenvalues --- 0.02003 0.02050 0.02275 0.02542 0.02625 Eigenvalues --- 0.02819 0.03297 0.03493 0.03629 0.03941 Eigenvalues --- 0.04226 0.04628 0.04941 0.04978 0.05022 Eigenvalues --- 0.05233 0.05298 0.05515 0.05744 0.05922 Eigenvalues --- 0.06052 0.06228 0.06297 0.06458 0.06792 Eigenvalues --- 0.07076 0.07276 0.07666 0.08285 0.08798 Eigenvalues --- 0.09356 0.09438 0.09530 0.09669 0.09782 Eigenvalues --- 0.09999 0.10717 0.11240 0.11421 0.11627 Eigenvalues --- 0.12650 0.13118 0.13166 0.13375 0.13668 Eigenvalues --- 0.13950 0.14828 0.15490 0.16158 0.16822 Eigenvalues --- 0.17685 0.18394 0.18790 0.19051 0.19312 Eigenvalues --- 0.20868 0.21980 0.24357 0.25141 0.25778 Eigenvalues --- 0.28019 0.31274 0.32779 0.34836 0.36153 Eigenvalues --- 0.37257 0.40155 0.43373 0.45854 0.48296 Eigenvalues --- 0.51206 0.52385 0.56118 0.59091 0.60535 Eigenvalues --- 0.63171 0.65623 0.67514 0.69658 0.72569 Eigenvalues --- 0.73167 0.74194 0.74899 0.76779 0.77572 Eigenvalues --- 0.80358 0.81783 0.82499 0.83429 0.84739 Eigenvalues --- 0.85076 0.86432 0.86800 0.87160 0.87783 Eigenvalues --- 0.88743 0.89184 0.89868 0.92573 0.93310 Eigenvalues --- 0.94311 1.07382 1.11118 1.15360 Eigenvectors required to have negative eigenvalues: Y9 Z9 Y35 X35 X39 1 0.43580 0.41562 -0.38368 0.37774 0.18686 Z11 Y7 Z8 X27 Z7 1 -0.17823 0.13676 0.13566 0.11214 0.11168 RFO step: Lambda0=1.530234099D-11 Lambda=-1.15917333D-07. Linear search not attempted -- option 19 set. TrRot= 0.000032 -0.000082 -0.000067 -0.000006 -0.000001 -0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.69685 0.00000 0.00000 0.00018 0.00025 -1.69660 Y1 2.56427 0.00000 0.00000 -0.00012 -0.00018 2.56410 Z1 1.90857 0.00000 0.00000 -0.00036 -0.00043 1.90814 X2 -4.23592 0.00000 0.00000 0.00015 0.00022 -4.23570 Y2 3.34089 -0.00001 0.00000 0.00005 0.00002 3.34091 Z2 0.85176 0.00001 0.00000 -0.00021 -0.00028 0.85148 X3 -4.02041 0.00000 0.00000 0.00005 0.00014 -4.02027 Y3 4.04095 0.00000 0.00000 0.00013 0.00010 4.04104 Z3 -1.07422 -0.00001 0.00000 -0.00023 -0.00030 -1.07452 X4 -4.90472 0.00000 0.00000 0.00028 0.00037 -4.90435 Y4 4.91536 0.00001 0.00000 0.00005 0.00003 4.91538 Z4 2.00583 0.00001 0.00000 -0.00007 -0.00014 2.00569 X5 -6.27893 0.00000 0.00000 -0.00002 0.00003 -6.27891 Y5 1.29623 -0.00001 0.00000 0.00018 0.00018 1.29640 Z5 0.86286 0.00001 0.00000 -0.00009 -0.00016 0.86270 X6 -6.21968 0.00000 0.00000 -0.00016 -0.00013 -6.21980 Y6 0.25679 0.00000 0.00000 0.00035 0.00034 0.25714 Z6 2.65134 0.00001 0.00000 0.00002 -0.00005 2.65129 X7 -4.60933 0.00000 0.00000 -0.00008 -0.00008 -4.60942 Y7 -2.69083 0.00000 0.00000 0.00001 -0.00001 -2.69084 Z7 -0.68487 0.00001 0.00000 0.00033 0.00026 -0.68461 X8 -4.11977 0.00000 0.00000 0.00028 0.00027 -4.11950 Y8 -2.82806 0.00000 0.00000 0.00045 0.00042 -2.82764 Z8 1.31981 0.00000 0.00000 0.00027 0.00020 1.32002 X9 -2.14115 -0.00001 0.00000 -0.00030 -0.00030 -2.14145 Y9 -2.53850 0.00001 0.00000 -0.00024 -0.00029 -2.53879 Z9 -2.08158 -0.00001 0.00000 -0.00011 -0.00018 -2.08176 X10 -1.96129 0.00000 0.00000 -0.00040 -0.00038 -1.96166 Y10 -1.12322 0.00001 0.00000 -0.00029 -0.00035 -1.12357 Z10 -3.54297 0.00000 0.00000 -0.00019 -0.00026 -3.54323 X11 -0.00111 0.00001 0.00000 -0.00028 -0.00030 -0.00141 Y11 -4.16147 0.00000 0.00000 -0.00027 -0.00036 -4.16182 Z11 -1.58004 0.00000 0.00000 -0.00018 -0.00024 -1.58029 X12 2.65971 0.00000 0.00000 -0.00030 -0.00031 2.65940 Y12 -3.25975 0.00000 0.00000 -0.00037 -0.00048 -3.26023 Z12 -2.00054 -0.00001 0.00000 -0.00047 -0.00053 -2.00107 X13 2.81217 0.00000 0.00000 -0.00046 -0.00045 2.81172 Y13 -2.25689 0.00000 0.00000 -0.00039 -0.00051 -2.25740 Z13 -3.80065 -0.00001 0.00000 -0.00051 -0.00058 -3.80123 X14 3.53151 0.00001 0.00000 -0.00006 -0.00005 3.53146 Y14 -1.41751 0.00000 0.00000 -0.00038 -0.00051 -1.41801 Z14 0.04762 -0.00001 0.00000 -0.00052 -0.00058 0.04704 X15 5.50761 0.00000 0.00000 -0.00006 -0.00004 5.50757 Y15 -0.97941 0.00000 0.00000 -0.00049 -0.00064 -0.98005 Z15 -0.28434 0.00000 0.00000 -0.00064 -0.00070 -0.28505 X16 2.06325 0.00000 0.00000 0.00008 0.00013 2.06338 Y16 1.04720 0.00000 0.00000 -0.00027 -0.00038 1.04682 Z16 0.02840 0.00000 0.00000 -0.00046 -0.00053 0.02787 X17 2.32941 0.00000 0.00000 0.00015 0.00021 2.32962 Y17 1.80590 0.00001 0.00000 -0.00023 -0.00035 1.80555 Z17 -1.87863 -0.00001 0.00000 -0.00046 -0.00052 -1.87915 X18 2.75990 0.00000 0.00000 0.00020 0.00027 2.76018 Y18 3.04810 0.00000 0.00000 -0.00037 -0.00049 3.04762 Z18 1.96608 0.00000 0.00000 -0.00041 -0.00047 1.96560 X19 4.40574 0.00000 0.00000 0.00027 0.00036 4.40610 Y19 4.14871 0.00000 0.00000 -0.00046 -0.00060 4.14811 Z19 1.42720 0.00000 0.00000 -0.00040 -0.00047 1.42674 X20 3.10421 0.00000 0.00000 0.00015 0.00021 3.10442 Y20 2.18995 0.00000 0.00000 -0.00044 -0.00056 2.18939 Z20 3.80746 0.00000 0.00000 -0.00043 -0.00049 3.80697 X21 0.34693 0.00000 0.00000 0.00030 0.00039 0.34731 Y21 4.59678 0.00000 0.00000 -0.00022 -0.00031 4.59647 Z21 2.11723 0.00000 0.00000 -0.00040 -0.00046 2.11677 X22 0.16799 0.00000 0.00000 0.00038 0.00048 0.16847 Y22 5.69291 0.00000 0.00000 -0.00017 -0.00026 5.69265 Z22 3.83772 0.00000 0.00000 -0.00042 -0.00049 3.83723 X23 -0.57015 0.00000 0.00000 0.00003 0.00007 -0.57008 Y23 0.60879 0.00000 0.00000 -0.00009 -0.00017 0.60862 Z23 0.40913 0.00000 0.00000 -0.00049 -0.00056 0.40857 X24 -0.21751 0.00000 0.00000 -0.00015 -0.00018 -0.21769 Y24 -5.39698 -0.00001 0.00000 -0.00019 -0.00026 -5.39725 Z24 0.04046 0.00000 0.00000 -0.00007 -0.00014 0.04032 X25 -1.95660 0.00000 0.00000 0.00024 0.00029 -1.95631 Y25 1.81031 0.00000 0.00000 -0.00017 -0.00023 1.81008 Z25 3.81953 0.00001 0.00000 -0.00036 -0.00043 3.81911 X26 -5.96585 0.00000 0.00000 -0.00015 -0.00012 -5.96598 Y26 -0.46521 0.00000 0.00000 -0.00007 -0.00007 -0.46529 Z26 -1.16727 0.00000 0.00000 0.00010 0.00003 -1.16724 X27 -6.19381 0.00000 0.00000 -0.00017 -0.00020 -6.19401 Y27 -4.98175 0.00000 0.00000 -0.00019 -0.00020 -4.98194 Z27 -1.41018 0.00000 0.00000 0.00117 0.00110 -1.40908 X28 -5.19556 0.00000 0.00000 0.00000 -0.00006 -5.19562 Y28 -6.73990 0.00000 0.00000 -0.00008 -0.00009 -6.73999 Z28 -1.03592 0.00000 0.00000 0.00131 0.00124 -1.03468 X29 -7.90899 0.00000 0.00000 0.00009 0.00006 -7.90893 Y29 -4.93882 0.00000 0.00000 -0.00006 -0.00004 -4.93886 Z29 -0.27790 0.00001 0.00000 0.00157 0.00150 -0.27640 X30 -6.69475 0.00000 0.00000 -0.00062 -0.00065 -6.69540 Y30 -4.90566 0.00000 0.00000 -0.00064 -0.00064 -4.90630 Z30 -3.40352 0.00000 0.00000 0.00127 0.00120 -3.40232 X31 -8.88157 0.00000 0.00000 0.00008 0.00014 -8.88142 Y31 2.45096 0.00000 0.00000 0.00039 0.00042 2.45139 Z31 0.53462 0.00001 0.00000 -0.00028 -0.00035 0.53427 X32 -10.31599 0.00000 0.00000 -0.00007 -0.00002 -10.31601 Y32 0.97658 -0.00001 0.00000 0.00051 0.00056 0.97714 Z32 0.49458 0.00001 0.00000 -0.00016 -0.00024 0.49434 X33 -9.29653 0.00000 0.00000 0.00014 0.00022 -9.29631 Y33 3.73456 0.00000 0.00000 0.00060 0.00063 3.73520 Z33 2.08955 0.00001 0.00000 -0.00042 -0.00049 2.08906 X34 -8.97693 0.00000 0.00000 0.00023 0.00031 -8.97662 Y34 3.51300 0.00000 0.00000 0.00023 0.00027 3.51326 Z34 -1.22989 0.00000 0.00000 -0.00039 -0.00047 -1.23036 X35 -1.31021 -0.00001 0.00000 -0.00063 -0.00067 -1.31088 Y35 -5.36473 0.00000 0.00000 -0.00037 -0.00043 -5.36517 Z35 -3.70195 0.00001 0.00000 0.00006 -0.00001 -3.70196 X36 0.24956 -0.00001 0.00000 0.00043 0.00055 0.25012 Y36 6.87120 0.00000 0.00000 -0.00028 -0.00037 6.87083 Z36 -0.43278 0.00000 0.00000 -0.00047 -0.00054 -0.43331 X37 3.91855 0.00000 0.00000 -0.00035 -0.00038 3.91817 Y37 -4.88472 0.00000 0.00000 -0.00042 -0.00055 -4.88528 Z37 -2.06803 0.00000 0.00000 -0.00059 -0.00065 -2.06867 X38 3.48132 0.00002 0.00000 0.00005 0.00004 3.48136 Y38 -3.06124 0.00000 0.00000 -0.00034 -0.00047 -3.06170 Z38 3.38100 -0.00001 0.00000 -0.00046 -0.00053 3.38048 X39 -0.53904 0.00000 0.00000 -0.00086 -0.00088 -0.53992 Y39 -4.89770 0.00000 0.00000 -0.00057 -0.00064 -4.89834 Z39 -5.29117 -0.00001 0.00000 -0.00014 -0.00020 -5.29137 X40 6.02991 -0.00008 0.00000 0.00142 0.00147 6.03138 Y40 1.34022 0.00004 0.00000 0.00033 0.00018 1.34039 Z40 -4.86912 -0.00001 0.00000 0.00156 0.00149 -4.86763 X41 6.97086 0.00001 0.00000 -0.00062 -0.00054 6.97032 Y41 3.66375 0.00000 0.00000 0.00159 0.00142 3.66517 Z41 -3.92269 -0.00005 0.00000 0.00091 0.00085 -3.92184 X42 5.34471 -0.00008 0.00000 -0.00180 -0.00170 5.34301 Y42 4.84882 0.00007 0.00000 0.00079 0.00064 4.84947 Z42 -3.49103 0.00002 0.00000 0.00003 -0.00004 -3.49107 X43 8.07024 0.00004 0.00000 -0.00073 -0.00065 8.06959 Y43 3.39554 -0.00001 0.00000 0.00315 0.00297 3.39851 Z43 -2.19442 0.00006 0.00000 0.00151 0.00145 -2.19297 X44 8.13976 0.00000 0.00000 -0.00099 -0.00090 8.13887 Y44 4.64046 0.00000 0.00000 0.00172 0.00153 4.64199 Z44 -5.31523 -0.00002 0.00000 0.00064 0.00058 -5.31465 X45 7.43015 0.00007 0.00000 0.00246 0.00250 7.43265 Y45 0.27738 -0.00007 0.00000 0.00089 0.00071 0.27809 Z45 -5.29148 -0.00003 0.00000 0.00266 0.00260 -5.28888 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002970 0.001800 NO RMS Displacement 0.000676 0.001200 YES Predicted change in Energy=-4.761240D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897803 1.356861 1.009745 2 6 0 -2.241436 1.767933 0.450583 3 1 0 -2.127438 2.138427 -0.568613 4 1 0 -2.595268 2.601109 1.061363 5 6 0 -3.322654 0.686027 0.456522 6 1 0 -3.291378 0.136072 1.403004 7 6 0 -2.439199 -1.423933 -0.362278 8 1 0 -2.179945 -1.496323 0.698523 9 6 0 -1.133207 -1.343472 -1.101620 10 1 0 -1.038067 -0.594570 -1.874998 11 6 0 -0.000747 -2.202342 -0.836252 12 6 0 1.407294 -1.725240 -1.058922 13 1 0 1.487897 -1.194563 -2.011523 14 6 0 1.868770 -0.750381 0.024893 15 1 0 2.914482 -0.518622 -0.150841 16 6 0 1.091894 0.553954 0.014750 17 1 0 1.232784 0.955456 -0.994401 18 6 0 1.460623 1.612729 1.040153 19 1 0 2.331609 2.195083 0.754996 20 1 0 1.642786 1.158574 2.014562 21 6 0 0.183791 2.432348 1.120145 22 1 0 0.089148 3.012422 2.030576 23 8 0 -0.301673 0.322069 0.216205 24 1 0 -0.115197 -2.856101 0.021339 25 1 0 -1.035237 0.957855 2.020984 26 8 0 -3.157058 -0.246220 -0.617677 27 6 0 -3.277727 -2.636330 -0.745655 28 1 0 -2.749403 -3.566652 -0.547530 29 1 0 -4.185223 -2.613531 -0.146267 30 1 0 -3.543054 -2.596300 -1.800432 31 6 0 -4.699847 1.297218 0.282724 32 1 0 -5.458999 0.517080 0.261594 33 1 0 -4.919396 1.976581 1.105485 34 1 0 -4.750222 1.859139 -0.651078 35 8 0 -0.693686 -2.839123 -1.958994 36 17 0 0.132356 3.635885 -0.229300 37 1 0 2.073406 -2.585176 -1.094696 38 35 0 1.842257 -1.620184 1.788872 39 1 0 -0.285715 -2.592092 -2.800072 40 8 0 3.191669 0.709305 -2.575839 41 6 0 3.688533 1.939527 -2.075349 42 1 0 2.827397 2.566226 -1.847393 43 1 0 4.270243 1.798415 -1.160467 44 1 0 4.306902 2.456435 -2.812390 45 1 0 3.933188 0.147161 -2.798755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512280 0.000000 3 H 2.148037 1.090423 0.000000 4 H 2.105280 1.091985 1.757772 0.000000 5 C 2.576039 1.529571 2.142174 2.135992 0.000000 6 H 2.715544 2.161586 3.041620 2.584124 1.095106 7 C 3.462826 3.299676 3.581923 4.272245 2.429580 8 H 3.143471 3.274236 3.849649 4.134380 2.475278 9 C 3.435852 3.649431 3.660083 4.730311 3.367544 10 H 3.485613 3.526733 3.219105 4.610798 3.506458 11 C 4.108570 4.737058 4.841148 5.779760 4.587920 12 C 4.369462 5.272010 5.259529 6.263658 5.521158 13 H 4.618376 5.361556 5.124593 6.365689 5.724445 14 C 3.614461 4.839102 4.966602 5.677534 5.403744 15 H 4.404307 5.672172 5.714490 6.446667 6.381374 16 C 2.365073 3.574183 3.635239 4.345274 4.438563 17 H 2.952479 3.849455 3.587730 4.646324 4.788506 18 C 2.372460 3.751922 3.967199 4.174638 4.907050 19 H 3.346135 4.603028 4.651693 4.953064 5.859781 20 H 2.739264 4.231374 4.674130 4.577183 5.225551 21 C 1.529283 2.602208 2.877511 2.784799 3.973058 22 H 2.181066 3.078433 3.526032 2.883512 4.419293 23 O 1.433831 2.430665 2.692306 3.341989 3.052301 24 H 4.397553 5.107527 5.416868 6.083876 4.798316 25 H 1.095764 2.139463 3.048388 2.460661 2.784548 26 O 3.212881 2.456900 2.597896 3.352919 1.431925 27 C 4.969008 4.680002 4.914551 5.582278 3.533455 28 H 5.485846 5.450876 5.738920 6.376015 4.407041 29 H 5.282756 4.830296 5.195571 5.583798 3.463302 30 H 5.524666 5.080139 5.093033 6.008430 3.989497 31 C 3.871389 2.508692 2.837199 2.595315 1.516714 32 H 4.697816 3.457320 3.797013 3.630945 2.151862 33 H 4.070188 2.764761 3.259422 2.406980 2.153200 34 H 4.225133 2.741529 2.638901 2.850754 2.154279 35 O 5.144061 5.424625 5.363283 6.506512 5.017258 36 Cl 2.791131 3.096187 2.732066 3.190064 4.594465 37 H 5.366229 6.321021 6.343207 7.303606 6.498039 38 Br 4.120409 5.472377 5.953434 6.167675 5.811202 39 H 5.521195 5.779396 5.545192 6.871248 5.529418 40 O 5.477182 6.308609 5.862102 7.092024 7.185552 41 C 5.558038 6.447814 6.011267 7.054276 7.558993 42 H 4.847981 5.622369 5.135044 6.153648 6.831274 43 H 5.622588 6.708083 6.433989 7.260585 7.842458 44 H 6.550324 7.348589 6.821759 7.916240 8.487064 45 H 6.269492 7.163176 6.757948 7.971394 7.970850 6 7 8 9 10 6 H 0.000000 7 C 2.505204 0.000000 8 H 2.096733 1.094418 0.000000 9 C 3.622139 1.502902 2.087951 0.000000 10 H 4.044322 2.222461 2.956358 1.080750 0.000000 11 C 4.616352 2.603194 2.757337 1.445872 2.177145 12 C 5.621661 3.920663 4.001162 2.569380 2.814993 13 H 6.022546 4.265525 4.570392 2.778541 2.599832 14 C 5.414066 4.377461 4.171607 3.260776 3.476142 15 H 6.430844 5.433801 5.256473 4.238885 4.312903 16 C 4.616811 4.064825 3.921239 3.130109 3.070340 17 H 5.185266 4.420919 4.530335 3.300679 2.887005 18 C 4.989357 5.137775 4.799651 4.478200 4.428739 19 H 6.023074 6.091485 5.829562 5.288984 5.104288 20 H 5.075972 5.383429 4.836705 4.865898 5.038766 21 C 4.174888 4.893726 4.604288 4.574663 4.430130 22 H 4.482766 5.639107 5.220338 5.502601 5.434566 23 O 3.222021 2.819961 2.658399 2.280820 2.399090 24 H 4.577141 2.756674 2.563349 2.141361 3.092298 25 H 2.479395 3.650200 3.013678 3.880253 4.193890 26 O 2.060908 1.402697 2.061526 2.352474 2.488438 27 C 3.507582 1.523159 2.142519 2.529260 3.234235 28 H 4.220010 2.172968 2.482577 2.803860 3.677514 29 H 3.280170 2.123772 2.446009 3.441010 4.119382 30 H 4.217961 2.158988 3.051686 2.804510 3.207404 31 C 2.141745 3.596000 3.785058 4.648717 4.652231 32 H 2.479227 3.643617 3.872582 4.902293 5.034424 33 H 2.475164 4.457489 4.441990 5.498118 5.528003 34 H 3.052284 4.025269 4.436989 4.852061 4.615058 35 O 5.186793 2.756643 3.327833 1.779113 2.272372 36 Cl 5.160917 5.677353 5.705011 5.211199 4.687746 37 H 6.513417 4.716834 4.742598 3.438640 3.775268 38 Br 5.439443 4.795501 4.169211 4.157512 4.772012 39 H 5.843178 3.456143 4.126619 2.272011 2.326347 40 O 7.628216 6.415389 6.666369 5.009168 4.481287 41 C 8.004408 7.196983 7.344281 5.914001 5.366799 42 H 7.342352 6.772294 6.932494 5.615007 4.993317 43 H 8.155543 7.485803 7.477705 6.250776 5.866438 44 H 8.993747 8.159055 8.368393 6.852797 6.225434 45 H 8.357587 7.000862 7.232040 5.547127 5.110467 11 12 13 14 15 11 C 0.000000 12 C 1.503258 0.000000 13 H 2.147776 1.093419 0.000000 14 C 2.518900 1.529041 2.118809 0.000000 15 H 3.435587 2.133578 2.440118 1.085407 0.000000 16 C 3.084678 2.539089 2.705534 1.518199 2.121242 17 H 3.393861 2.687145 2.392112 2.086460 2.390106 18 C 4.495694 3.943475 4.146608 2.604155 2.841625 19 H 5.225830 4.417419 4.455915 3.069695 2.919671 20 H 4.703626 4.221154 4.665898 2.766579 3.019796 21 C 5.034074 4.850859 4.966138 3.764106 4.216670 22 H 5.951516 5.807576 5.999482 4.620444 5.020893 23 O 2.751522 2.956010 3.235044 2.428492 3.344420 24 H 1.084418 2.182610 3.076223 2.893129 3.830458 25 H 4.384155 4.759283 5.221133 3.916083 4.743110 26 O 3.719744 4.818247 4.941434 5.091760 6.095551 27 C 3.306834 4.783057 5.137342 5.535068 6.571297 28 H 3.082177 4.574980 5.071962 5.439354 6.444179 29 H 4.260869 5.735699 6.138155 6.336518 7.402329 30 H 3.692261 5.080800 5.226844 6.002256 6.981237 31 C 5.964945 6.944957 7.054128 6.885192 7.839851 32 H 6.196212 7.342870 7.507074 7.440342 8.447365 33 H 6.739945 7.642980 7.799058 7.394809 8.317094 34 H 6.251994 7.136463 7.077432 7.146858 8.040626 35 O 1.464993 2.542633 2.732516 3.855494 4.655429 36 Cl 5.871201 5.572738 5.324194 4.724307 5.000631 37 H 2.124962 1.088336 1.765559 2.159127 2.422585 38 Br 3.259885 2.882735 3.840538 1.966948 2.474994 39 H 2.022301 2.578627 2.391777 4.001766 4.643163 40 O 4.657828 3.378171 2.616486 3.262598 2.732261 41 C 5.683416 4.434827 3.830064 3.867577 3.216424 42 H 5.635605 4.588580 3.995589 3.927378 3.521670 43 H 5.861103 4.541249 4.174166 3.697095 2.868117 44 H 6.645688 5.382266 4.681662 4.927304 4.227723 45 H 4.984719 3.593473 2.898173 3.611148 2.914186 16 17 18 19 20 16 C 0.000000 17 H 1.095189 0.000000 18 C 1.519347 2.150193 0.000000 19 H 2.185901 2.409250 1.085849 0.000000 20 H 2.160624 3.043554 1.090373 1.770687 0.000000 21 C 2.361126 2.784404 1.519367 2.191519 2.133342 22 H 3.333634 3.832688 2.195682 2.706248 2.418842 23 O 1.427020 2.054582 2.334605 3.276073 2.777544 24 H 3.617401 4.168542 4.846816 5.660351 4.814671 25 H 2.951745 3.773126 2.760472 3.803829 2.685542 26 O 4.369650 4.566909 5.246625 6.161953 5.651605 27 C 5.463489 5.771266 6.610262 7.553751 6.799378 28 H 5.661370 6.042099 6.860833 7.791716 6.941426 29 H 6.156854 6.543073 7.151534 8.148874 7.270739 30 H 5.890817 6.006104 7.128929 7.999952 7.452932 31 C 5.845384 6.078155 6.214872 7.104265 6.576281 32 H 6.555646 6.822731 7.048955 7.984530 7.343008 33 H 6.272893 6.580391 6.390720 7.262759 6.675162 34 H 6.023052 6.060600 6.441706 7.227879 6.961823 35 O 4.312417 4.363549 5.784023 6.470038 6.101626 36 Cl 3.237063 2.996836 2.732941 2.807395 3.667886 37 H 3.471077 3.640437 4.749262 5.132144 4.885548 38 Br 2.904726 3.840832 3.340352 3.983043 2.795036 39 H 4.440567 4.260444 5.956303 6.511985 6.400572 40 O 3.338314 2.529578 4.109512 3.747226 4.865456 41 C 3.609828 2.857892 3.844052 3.149191 4.639218 42 H 3.244809 2.421769 3.333939 2.675066 4.277789 43 H 3.609948 3.156630 3.573678 2.754024 4.170580 44 H 4.684916 3.874045 4.863665 4.086114 5.664047 45 H 4.019235 3.346822 4.795695 4.403202 5.425581 21 22 23 24 25 21 C 0.000000 22 H 1.083663 0.000000 23 O 2.346500 3.268437 0.000000 24 H 5.409664 6.206315 3.189594 0.000000 25 H 2.114632 2.342131 2.049284 4.403557 0.000000 26 O 4.621258 5.307527 3.028454 4.058663 3.593669 27 C 6.415202 7.138046 4.305136 3.261621 5.059765 28 H 6.882788 7.614999 4.657985 2.787029 5.477845 29 H 6.793598 7.393256 4.881710 4.080692 5.232035 30 H 6.906985 7.702420 4.805232 3.890572 5.790025 31 C 5.083278 5.378790 4.505471 6.191720 4.070145 32 H 6.020502 6.335453 5.161211 6.323946 4.781151 33 H 5.123520 5.197526 4.985137 6.900038 4.118572 34 H 5.273545 5.651621 4.785849 6.645983 4.664048 35 O 6.167615 7.125312 3.857240 2.063166 5.511255 36 Cl 1.808908 2.344698 3.371681 6.501537 3.687668 37 H 5.801010 6.711014 3.976373 2.471622 5.650150 38 Br 4.429529 4.959118 3.292730 2.912609 3.870418 39 H 6.390113 7.408526 4.194105 2.838862 6.033779 40 O 5.067199 6.012407 4.488753 5.512967 6.249743 41 C 4.768362 5.564647 4.877411 6.470124 6.329110 42 H 3.976539 4.768201 4.368725 6.446135 5.698345 43 H 4.722516 5.397974 4.997724 6.503328 6.243100 44 H 5.697847 6.446153 5.913280 7.470477 7.358376 45 H 5.885393 6.805058 5.201407 5.775979 6.969388 26 27 28 29 30 26 O 0.000000 27 C 2.396574 0.000000 28 H 3.346098 1.088062 0.000000 29 H 2.623645 1.087813 1.769472 0.000000 30 H 2.659094 1.088373 1.772352 1.774525 0.000000 31 C 2.360745 4.307295 5.305731 3.967723 4.564777 32 H 2.579666 3.964404 4.967239 3.404347 4.197134 33 H 3.319032 5.234573 6.178088 4.814044 5.590163 34 H 2.640421 4.731430 5.783875 4.536390 4.757016 35 O 3.819749 2.861919 2.597595 3.940520 2.864089 36 Cl 5.103119 7.157931 7.764171 7.596288 7.403866 37 H 5.749437 5.362748 4.951986 6.330147 5.660637 38 Br 5.715979 5.802639 5.507345 6.407965 6.545035 39 H 4.302392 3.629699 3.477566 4.716917 3.407280 40 O 6.712210 7.509722 7.595668 8.447638 7.542199 41 C 7.332422 8.440102 8.608092 9.297727 8.540793 42 H 6.725753 8.096478 8.390622 8.882599 8.199789 43 H 7.722691 8.764182 8.856357 9.591078 8.987252 44 H 8.236007 9.366656 9.549796 10.243484 9.390208 45 H 7.428556 7.997521 7.969783 8.975841 8.026047 31 32 33 34 35 31 C 0.000000 32 H 1.088748 0.000000 33 H 1.089345 1.770160 0.000000 34 H 1.090999 1.771004 1.768595 0.000000 35 O 6.179316 6.237253 7.102019 6.343485 0.000000 36 Cl 5.392747 6.421150 5.482257 5.212896 6.752772 37 H 7.927624 8.258368 8.634218 8.155405 2.910034 38 Br 7.319757 7.759434 7.689194 7.843458 4.686504 39 H 6.641906 6.767837 7.589279 6.660589 0.966891 40 O 8.413860 9.106153 8.997084 8.252300 5.297907 41 C 8.737161 9.547879 9.176902 8.558481 6.484819 42 H 7.925098 8.792678 8.311437 7.703989 6.451999 43 H 9.099259 9.915757 9.466560 9.035040 6.839957 44 H 9.594011 10.420331 10.035168 9.330570 7.333288 45 H 9.238368 9.885128 9.846732 9.107415 5.570553 36 37 38 39 40 36 Cl 0.000000 37 H 6.574055 0.000000 38 Br 5.884135 3.049525 0.000000 39 H 6.750656 2.910981 5.150853 0.000000 40 O 4.840508 3.781256 5.128170 4.800177 0.000000 41 C 4.351083 4.903392 5.568885 6.070868 1.418030 42 H 3.320488 5.260419 5.631959 6.099780 2.027680 43 H 4.622281 4.903702 5.126455 6.536178 2.086327 44 H 5.048792 5.775537 6.623059 6.824948 2.086185 45 H 5.763647 3.718639 5.342455 5.030175 0.956843 41 42 43 44 45 41 C 0.000000 42 H 1.089161 0.000000 43 H 1.093302 1.772908 0.000000 44 H 1.092156 1.769805 1.778534 0.000000 45 H 1.948268 2.824844 2.350369 2.339358 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 0.844732 1.383182 -1.004357 2 6 0 2.164461 1.846251 -0.429140 3 1 0 2.024166 2.209861 0.589254 4 1 0 2.491808 2.694073 -1.034511 5 6 0 3.287881 0.808228 -0.424333 6 1 0 3.289337 0.259373 -1.371968 7 6 0 2.479805 -1.336853 0.380962 8 1 0 2.235779 -1.417361 -0.682861 9 6 0 1.163283 -1.309901 1.105362 10 1 0 1.029578 -0.566936 1.878761 11 6 0 0.069010 -2.212604 0.825650 12 6 0 -1.359356 -1.792344 1.032856 13 1 0 -1.471899 -1.267214 1.985295 14 6 0 -1.846852 -0.834431 -0.054671 15 1 0 -2.902900 -0.644810 0.109387 16 6 0 -1.122673 0.499753 -0.033562 17 1 0 -1.290955 0.893297 0.974528 18 6 0 -1.521508 1.545086 -1.061484 19 1 0 -2.418185 2.091755 -0.785454 20 1 0 -1.674303 1.086010 -2.038631 21 6 0 -0.277479 2.415010 -1.125510 22 1 0 -0.195600 3.000224 -2.033886 23 8 0 0.281231 0.323896 -0.219340 24 1 0 0.219184 -2.859563 -0.031588 25 1 0 1.009486 0.991998 -2.014570 26 8 0 3.147256 -0.132032 0.646436 27 6 0 3.361488 -2.515703 0.772065 28 1 0 2.872910 -3.465905 0.566427 29 1 0 4.274149 -2.455613 0.183189 30 1 0 3.612941 -2.467276 1.829885 31 6 0 4.637580 1.473370 -0.233756 32 1 0 5.426890 0.724008 -0.205114 33 1 0 4.839304 2.162586 -1.052878 34 1 0 4.654874 2.034966 0.701438 35 8 0 0.773869 -2.823578 1.955291 36 17 0 -0.289413 3.616918 0.226312 37 1 0 -1.991079 -2.678168 1.059627 38 35 0 -1.765583 -1.698933 -1.819584 39 1 0 0.346804 -2.594668 2.792006 40 8 0 -3.256436 0.566226 2.532949 41 6 0 -3.796119 1.776716 2.028698 42 1 0 -2.958060 2.437634 1.811637 43 1 0 -4.361258 1.614419 1.106968 44 1 0 -4.442955 2.267128 2.759384 45 1 0 -3.977493 -0.025419 2.746447 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2519579 0.2095629 0.1596434 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 2488.2770820368 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 = 2488.2326302209 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= 1.10D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.62D-07 NBFU= 1205 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000054 -0.000006 -0.000091 Ang= 0.01 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= 25282227. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2892. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 2895 2786. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2892. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2895 2786. Error on total polarization charges = 0.01631 SCF Done: E(RwB97XD) = -3883.72108331 A.U. after 7 cycles NFock= 7 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 0.000000940 -0.000002099 0.000003712 2 6 0.000000216 -0.000002485 0.000007569 3 1 -0.000001839 -0.000000898 0.000004140 4 1 0.000000632 -0.000002103 0.000004272 5 6 0.000000817 -0.000004487 0.000009300 6 1 0.000001477 -0.000002131 0.000003584 7 6 0.000003225 -0.000002251 0.000004990 8 1 0.000002535 -0.000001689 0.000001430 9 6 -0.000000953 -0.000000235 0.000000807 10 1 -0.000001407 0.000001233 0.000000075 11 6 0.000001366 0.000000783 -0.000004304 12 6 0.000000120 0.000003193 -0.000007064 13 1 -0.000000731 0.000002240 -0.000003076 14 6 0.000001622 0.000002268 -0.000006945 15 1 0.000000651 0.000001377 -0.000003988 16 6 -0.000000022 0.000001666 -0.000003566 17 1 -0.000001155 0.000001455 -0.000001519 18 6 0.000001629 0.000000231 -0.000003118 19 1 0.000000472 0.000001058 -0.000002424 20 1 0.000002146 -0.000000526 -0.000001341 21 6 0.000000282 -0.000000827 0.000001970 22 1 0.000001077 -0.000001163 0.000001212 23 8 0.000001336 -0.000001073 -0.000000470 24 1 0.000001664 -0.000000612 -0.000001517 25 1 0.000002278 -0.000001800 0.000001086 26 8 -0.000002549 -0.000002116 0.000006882 27 6 0.000000831 -0.000002655 0.000004325 28 1 0.000002587 -0.000002836 0.000001480 29 1 0.000000908 -0.000002131 0.000002965 30 1 -0.000000866 -0.000000508 0.000001835 31 6 0.000000716 -0.000006239 0.000013214 32 1 0.000000297 -0.000002992 0.000005876 33 1 0.000000540 -0.000002853 0.000006422 34 1 -0.000001039 -0.000002462 0.000006368 35 8 -0.000000421 0.000002032 -0.000004186 36 17 -0.000007350 0.000000931 0.000006009 37 1 0.000000534 0.000001534 -0.000004299 38 35 0.000018384 -0.000000089 -0.000019447 39 1 -0.000002160 0.000001341 -0.000000972 40 8 0.000007493 0.000006374 -0.000009096 41 6 -0.000009221 0.000000147 -0.000009848 42 1 -0.000003871 0.000000908 -0.000000519 43 1 -0.000004779 0.000001299 -0.000007181 44 1 -0.000002627 0.000004007 -0.000005377 45 1 -0.000015782 0.000015183 0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019447 RMS 0.000004614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 29 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 9 10 11 12 13 14 15 16 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02927 0.00019 0.00027 0.00036 0.00063 Eigenvalues --- 0.00072 0.00086 0.00125 0.00160 0.00194 Eigenvalues --- 0.00230 0.00272 0.00288 0.00319 0.00459 Eigenvalues --- 0.00523 0.00708 0.00777 0.00962 0.01064 Eigenvalues --- 0.01160 0.01194 0.01514 0.01614 0.01891 Eigenvalues --- 0.02003 0.02050 0.02275 0.02541 0.02625 Eigenvalues --- 0.02819 0.03297 0.03493 0.03629 0.03941 Eigenvalues --- 0.04226 0.04628 0.04941 0.04978 0.05022 Eigenvalues --- 0.05233 0.05298 0.05515 0.05745 0.05922 Eigenvalues --- 0.06052 0.06228 0.06296 0.06458 0.06792 Eigenvalues --- 0.07076 0.07276 0.07666 0.08284 0.08798 Eigenvalues --- 0.09357 0.09438 0.09530 0.09669 0.09783 Eigenvalues --- 0.09999 0.10717 0.11240 0.11421 0.11627 Eigenvalues --- 0.12650 0.13118 0.13166 0.13375 0.13670 Eigenvalues --- 0.13950 0.14828 0.15490 0.16158 0.16822 Eigenvalues --- 0.17686 0.18394 0.18791 0.19050 0.19312 Eigenvalues --- 0.20869 0.21981 0.24357 0.25140 0.25779 Eigenvalues --- 0.28019 0.31274 0.32779 0.34836 0.36158 Eigenvalues --- 0.37257 0.40155 0.43373 0.45854 0.48296 Eigenvalues --- 0.51206 0.52386 0.56117 0.59091 0.60535 Eigenvalues --- 0.63172 0.65623 0.67517 0.69658 0.72569 Eigenvalues --- 0.73167 0.74195 0.74900 0.76779 0.77572 Eigenvalues --- 0.80357 0.81783 0.82499 0.83429 0.84739 Eigenvalues --- 0.85076 0.86432 0.86800 0.87159 0.87783 Eigenvalues --- 0.88743 0.89183 0.89868 0.92573 0.93310 Eigenvalues --- 0.94311 1.07382 1.11119 1.15373 Eigenvectors required to have negative eigenvalues: Y9 Z9 Y35 X35 X39 1 0.43582 0.41561 -0.38356 0.37762 0.18671 Z11 Y7 Z8 X27 Z7 1 -0.17833 0.13675 0.13570 0.11218 0.11174 RFO step: Lambda0=1.088320059D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. TrRot= -0.000018 0.000002 -0.000024 -0.000001 -0.000003 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.69660 0.00000 0.00000 0.00005 0.00003 -1.69657 Y1 2.56410 0.00000 0.00000 -0.00001 -0.00001 2.56409 Z1 1.90814 0.00000 0.00000 -0.00010 -0.00013 1.90801 X2 -4.23570 0.00000 0.00000 -0.00003 -0.00005 -4.23575 Y2 3.34091 0.00000 0.00000 0.00000 0.00001 3.34092 Z2 0.85148 0.00001 0.00000 0.00010 0.00006 0.85154 X3 -4.02027 0.00000 0.00000 -0.00016 -0.00017 -4.02044 Y3 4.04104 0.00000 0.00000 0.00013 0.00014 4.04118 Z3 -1.07452 0.00000 0.00000 0.00013 0.00009 -1.07443 X4 -4.90435 0.00000 0.00000 0.00001 -0.00001 -4.90436 Y4 4.91538 0.00000 0.00000 -0.00008 -0.00007 4.91531 Z4 2.00569 0.00000 0.00000 0.00024 0.00020 2.00589 X5 -6.27891 0.00000 0.00000 -0.00001 -0.00003 -6.27894 Y5 1.29640 0.00000 0.00000 -0.00002 -0.00001 1.29640 Z5 0.86270 0.00001 0.00000 0.00008 0.00004 0.86274 X6 -6.21980 0.00000 0.00000 -0.00002 -0.00004 -6.21985 Y6 0.25714 0.00000 0.00000 -0.00002 -0.00001 0.25713 Z6 2.65129 0.00000 0.00000 0.00008 0.00004 2.65133 X7 -4.60942 0.00000 0.00000 0.00005 0.00003 -4.60939 Y7 -2.69084 0.00000 0.00000 0.00001 0.00002 -2.69083 Z7 -0.68461 0.00000 0.00000 0.00008 0.00005 -0.68456 X8 -4.11950 0.00000 0.00000 0.00022 0.00019 -4.11931 Y8 -2.82764 0.00000 0.00000 0.00012 0.00012 -2.82752 Z8 1.32002 0.00000 0.00000 0.00005 0.00002 1.32003 X9 -2.14145 0.00000 0.00000 -0.00005 -0.00006 -2.14151 Y9 -2.53879 0.00000 0.00000 -0.00004 -0.00003 -2.53883 Z9 -2.08176 0.00000 0.00000 -0.00009 -0.00012 -2.08188 X10 -1.96166 0.00000 0.00000 -0.00011 -0.00012 -1.96178 Y10 -1.12357 0.00000 0.00000 -0.00004 -0.00004 -1.12361 Z10 -3.54323 0.00000 0.00000 -0.00010 -0.00012 -3.54336 X11 -0.00141 0.00000 0.00000 -0.00003 -0.00005 -0.00146 Y11 -4.16182 0.00000 0.00000 -0.00003 -0.00003 -4.16185 Z11 -1.58029 0.00000 0.00000 -0.00016 -0.00018 -1.58047 X12 2.65940 0.00000 0.00000 -0.00003 -0.00005 2.65935 Y12 -3.26023 0.00000 0.00000 -0.00003 -0.00003 -3.26026 Z12 -2.00107 -0.00001 0.00000 -0.00018 -0.00019 -2.00127 X13 2.81172 0.00000 0.00000 -0.00002 -0.00003 2.81169 Y13 -2.25740 0.00000 0.00000 -0.00003 -0.00003 -2.25743 Z13 -3.80123 0.00000 0.00000 -0.00018 -0.00019 -3.80142 X14 3.53146 0.00000 0.00000 -0.00005 -0.00007 3.53139 Y14 -1.41801 0.00000 0.00000 -0.00001 -0.00002 -1.41803 Z14 0.04704 -0.00001 0.00000 -0.00017 -0.00019 0.04685 X15 5.50757 0.00000 0.00000 -0.00003 -0.00005 5.50753 Y15 -0.98005 0.00000 0.00000 -0.00007 -0.00008 -0.98013 Z15 -0.28505 0.00000 0.00000 -0.00012 -0.00013 -0.28518 X16 2.06338 0.00000 0.00000 0.00000 -0.00001 2.06337 Y16 1.04682 0.00000 0.00000 0.00003 0.00003 1.04685 Z16 0.02787 0.00000 0.00000 -0.00025 -0.00027 0.02761 X17 2.32962 0.00000 0.00000 0.00004 0.00003 2.32966 Y17 1.80555 0.00000 0.00000 -0.00001 -0.00001 1.80554 Z17 -1.87915 0.00000 0.00000 -0.00026 -0.00028 -1.87942 X18 2.76018 0.00000 0.00000 0.00004 0.00002 2.76020 Y18 3.04762 0.00000 0.00000 0.00003 0.00003 3.04765 Z18 1.96560 0.00000 0.00000 -0.00026 -0.00028 1.96532 X19 4.40610 0.00000 0.00000 0.00001 -0.00001 4.40609 Y19 4.14811 0.00000 0.00000 0.00006 0.00005 4.14816 Z19 1.42674 0.00000 0.00000 -0.00033 -0.00034 1.42640 X20 3.10442 0.00000 0.00000 0.00013 0.00011 3.10453 Y20 2.18939 0.00000 0.00000 0.00003 0.00003 2.18942 Z20 3.80697 0.00000 0.00000 -0.00028 -0.00029 3.80668 X21 0.34731 0.00000 0.00000 0.00003 0.00001 0.34733 Y21 4.59647 0.00000 0.00000 0.00001 0.00001 4.59648 Z21 2.11677 0.00000 0.00000 -0.00015 -0.00017 2.11660 X22 0.16847 0.00000 0.00000 0.00009 0.00007 0.16853 Y22 5.69265 0.00000 0.00000 -0.00002 -0.00002 5.69263 Z22 3.83723 0.00000 0.00000 -0.00012 -0.00015 3.83708 X23 -0.57008 0.00000 0.00000 -0.00001 -0.00003 -0.57011 Y23 0.60862 0.00000 0.00000 0.00009 0.00010 0.60872 Z23 0.40857 0.00000 0.00000 -0.00029 -0.00031 0.40826 X24 -0.21769 0.00000 0.00000 0.00000 -0.00002 -0.21771 Y24 -5.39725 0.00000 0.00000 -0.00005 -0.00005 -5.39730 Z24 0.04032 0.00000 0.00000 -0.00017 -0.00020 0.04013 X25 -1.95631 0.00000 0.00000 0.00019 0.00016 -1.95615 Y25 1.81008 0.00000 0.00000 -0.00011 -0.00010 1.80998 Z25 3.81911 0.00000 0.00000 -0.00012 -0.00015 3.81896 X26 -5.96598 0.00000 0.00000 0.00000 -0.00001 -5.96599 Y26 -0.46529 0.00000 0.00000 -0.00002 -0.00001 -0.46529 Z26 -1.16724 0.00001 0.00000 0.00007 0.00003 -1.16721 X27 -6.19401 0.00000 0.00000 0.00002 -0.00001 -6.19401 Y27 -4.98194 0.00000 0.00000 -0.00006 -0.00004 -4.98198 Z27 -1.40908 0.00000 0.00000 0.00034 0.00030 -1.40878 X28 -5.19562 0.00000 0.00000 0.00008 0.00005 -5.19557 Y28 -6.73999 0.00000 0.00000 -0.00003 -0.00002 -6.74001 Z28 -1.03468 0.00000 0.00000 0.00034 0.00031 -1.03438 X29 -7.90893 0.00000 0.00000 0.00011 0.00009 -7.90884 Y29 -4.93886 0.00000 0.00000 -0.00003 -0.00001 -4.93887 Z29 -0.27640 0.00000 0.00000 0.00049 0.00045 -0.27596 X30 -6.69540 0.00000 0.00000 -0.00017 -0.00019 -6.69559 Y30 -4.90630 0.00000 0.00000 -0.00016 -0.00015 -4.90644 Z30 -3.40232 0.00000 0.00000 0.00038 0.00034 -3.40198 X31 -8.88142 0.00000 0.00000 -0.00001 -0.00003 -8.88145 Y31 2.45139 -0.00001 0.00000 -0.00003 -0.00002 2.45137 Z31 0.53427 0.00001 0.00000 0.00006 0.00001 0.53428 X32 -10.31601 0.00000 0.00000 0.00000 -0.00002 -10.31603 Y32 0.97714 0.00000 0.00000 -0.00004 -0.00002 0.97712 Z32 0.49434 0.00001 0.00000 0.00004 -0.00001 0.49433 X33 -9.29631 0.00000 0.00000 -0.00003 -0.00005 -9.29636 Y33 3.73520 0.00000 0.00000 -0.00004 -0.00002 3.73518 Z33 2.08906 0.00001 0.00000 0.00006 0.00001 2.08907 X34 -8.97662 0.00000 0.00000 0.00001 0.00000 -8.97662 Y34 3.51326 0.00000 0.00000 -0.00003 -0.00002 3.51325 Z34 -1.23036 0.00001 0.00000 0.00006 0.00001 -1.23035 X35 -1.31088 0.00000 0.00000 -0.00012 -0.00014 -1.31101 Y35 -5.36517 0.00000 0.00000 0.00000 0.00000 -5.36516 Z35 -3.70196 0.00000 0.00000 -0.00012 -0.00015 -3.70211 X36 0.25012 -0.00001 0.00000 -0.00010 -0.00010 0.25001 Y36 6.87083 0.00000 0.00000 0.00004 0.00004 6.87087 Z36 -0.43331 0.00001 0.00000 -0.00012 -0.00014 -0.43346 X37 3.91817 0.00000 0.00000 -0.00002 -0.00004 3.91813 Y37 -4.88528 0.00000 0.00000 -0.00002 -0.00003 -4.88530 Z37 -2.06867 0.00000 0.00000 -0.00016 -0.00018 -2.06885 X38 3.48136 0.00002 0.00000 -0.00020 -0.00023 3.48113 Y38 -3.06170 0.00000 0.00000 0.00005 0.00005 -3.06166 Z38 3.38048 -0.00002 0.00000 -0.00014 -0.00015 3.38033 X39 -0.53992 0.00000 0.00000 -0.00022 -0.00023 -0.54015 Y39 -4.89834 0.00000 0.00000 0.00004 0.00004 -4.89830 Z39 -5.29137 0.00000 0.00000 -0.00015 -0.00018 -5.29155 X40 6.03138 0.00001 0.00000 0.00039 0.00039 6.03177 Y40 1.34039 0.00001 0.00000 -0.00009 -0.00010 1.34029 Z40 -4.86763 -0.00001 0.00000 0.00052 0.00051 -4.86712 X41 6.97032 -0.00001 0.00000 0.00010 0.00010 6.97042 Y41 3.66517 0.00000 0.00000 0.00005 0.00004 3.66521 Z41 -3.92184 -0.00001 0.00000 0.00038 0.00038 -3.92146 X42 5.34301 0.00000 0.00000 -0.00004 -0.00004 5.34297 Y42 4.84947 0.00000 0.00000 -0.00016 -0.00016 4.84930 Z42 -3.49107 0.00000 0.00000 0.00039 0.00038 -3.49068 X43 8.06959 0.00000 0.00000 0.00016 0.00015 8.06974 Y43 3.39851 0.00000 0.00000 0.00023 0.00022 3.39873 Z43 -2.19297 -0.00001 0.00000 0.00036 0.00036 -2.19261 X44 8.13887 0.00000 0.00000 -0.00005 -0.00004 8.13883 Y44 4.64199 0.00000 0.00000 0.00015 0.00014 4.64213 Z44 -5.31465 -0.00001 0.00000 0.00032 0.00032 -5.31432 X45 7.43265 -0.00002 0.00000 0.00048 0.00048 7.43313 Y45 0.27809 0.00002 0.00000 0.00006 0.00005 0.27815 Z45 -5.28888 0.00000 0.00000 0.00060 0.00060 -5.28829 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000595 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy= 2.966160D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897803 1.356861 1.009745 2 6 0 -2.241436 1.767933 0.450583 3 1 0 -2.127438 2.138427 -0.568613 4 1 0 -2.595268 2.601109 1.061363 5 6 0 -3.322654 0.686027 0.456522 6 1 0 -3.291378 0.136072 1.403004 7 6 0 -2.439199 -1.423933 -0.362278 8 1 0 -2.179945 -1.496323 0.698523 9 6 0 -1.133207 -1.343472 -1.101620 10 1 0 -1.038067 -0.594570 -1.874998 11 6 0 -0.000747 -2.202342 -0.836252 12 6 0 1.407294 -1.725240 -1.058922 13 1 0 1.487897 -1.194563 -2.011523 14 6 0 1.868770 -0.750381 0.024893 15 1 0 2.914482 -0.518622 -0.150841 16 6 0 1.091894 0.553954 0.014750 17 1 0 1.232784 0.955456 -0.994401 18 6 0 1.460623 1.612729 1.040153 19 1 0 2.331609 2.195083 0.754996 20 1 0 1.642786 1.158574 2.014562 21 6 0 0.183791 2.432348 1.120145 22 1 0 0.089148 3.012422 2.030576 23 8 0 -0.301673 0.322069 0.216205 24 1 0 -0.115197 -2.856101 0.021339 25 1 0 -1.035237 0.957855 2.020984 26 8 0 -3.157058 -0.246220 -0.617677 27 6 0 -3.277727 -2.636330 -0.745655 28 1 0 -2.749403 -3.566652 -0.547530 29 1 0 -4.185223 -2.613531 -0.146267 30 1 0 -3.543054 -2.596300 -1.800432 31 6 0 -4.699847 1.297218 0.282724 32 1 0 -5.458999 0.517080 0.261594 33 1 0 -4.919396 1.976581 1.105485 34 1 0 -4.750222 1.859139 -0.651078 35 8 0 -0.693686 -2.839123 -1.958994 36 17 0 0.132356 3.635885 -0.229300 37 1 0 2.073406 -2.585176 -1.094696 38 35 0 1.842257 -1.620184 1.788872 39 1 0 -0.285715 -2.592092 -2.800072 40 8 0 3.191669 0.709305 -2.575839 41 6 0 3.688533 1.939527 -2.075349 42 1 0 2.827397 2.566226 -1.847393 43 1 0 4.270243 1.798415 -1.160467 44 1 0 4.306902 2.456435 -2.812390 45 1 0 3.933188 0.147161 -2.798755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512280 0.000000 3 H 2.148037 1.090423 0.000000 4 H 2.105280 1.091985 1.757772 0.000000 5 C 2.576039 1.529571 2.142174 2.135992 0.000000 6 H 2.715544 2.161586 3.041620 2.584124 1.095106 7 C 3.462826 3.299676 3.581923 4.272245 2.429580 8 H 3.143471 3.274236 3.849649 4.134380 2.475278 9 C 3.435852 3.649431 3.660083 4.730311 3.367544 10 H 3.485613 3.526733 3.219105 4.610798 3.506458 11 C 4.108570 4.737058 4.841148 5.779760 4.587920 12 C 4.369462 5.272010 5.259529 6.263658 5.521158 13 H 4.618376 5.361556 5.124593 6.365689 5.724445 14 C 3.614461 4.839102 4.966602 5.677534 5.403744 15 H 4.404307 5.672172 5.714490 6.446667 6.381374 16 C 2.365073 3.574183 3.635239 4.345274 4.438563 17 H 2.952479 3.849455 3.587730 4.646324 4.788506 18 C 2.372460 3.751922 3.967199 4.174638 4.907050 19 H 3.346135 4.603028 4.651693 4.953064 5.859781 20 H 2.739264 4.231374 4.674130 4.577183 5.225551 21 C 1.529283 2.602208 2.877511 2.784799 3.973058 22 H 2.181066 3.078433 3.526032 2.883512 4.419293 23 O 1.433831 2.430665 2.692306 3.341989 3.052301 24 H 4.397553 5.107527 5.416868 6.083876 4.798316 25 H 1.095764 2.139463 3.048388 2.460661 2.784548 26 O 3.212881 2.456900 2.597896 3.352919 1.431925 27 C 4.969008 4.680002 4.914551 5.582278 3.533455 28 H 5.485846 5.450876 5.738920 6.376015 4.407041 29 H 5.282756 4.830296 5.195571 5.583798 3.463302 30 H 5.524666 5.080139 5.093033 6.008430 3.989497 31 C 3.871389 2.508692 2.837199 2.595315 1.516714 32 H 4.697816 3.457320 3.797013 3.630945 2.151862 33 H 4.070188 2.764761 3.259422 2.406980 2.153200 34 H 4.225133 2.741529 2.638901 2.850754 2.154279 35 O 5.144061 5.424625 5.363283 6.506512 5.017258 36 Cl 2.791131 3.096187 2.732066 3.190064 4.594465 37 H 5.366229 6.321021 6.343207 7.303606 6.498039 38 Br 4.120409 5.472377 5.953434 6.167675 5.811202 39 H 5.521195 5.779396 5.545192 6.871248 5.529418 40 O 5.477182 6.308609 5.862102 7.092024 7.185552 41 C 5.558038 6.447814 6.011267 7.054276 7.558993 42 H 4.847981 5.622369 5.135044 6.153648 6.831274 43 H 5.622588 6.708083 6.433989 7.260585 7.842458 44 H 6.550324 7.348589 6.821759 7.916240 8.487064 45 H 6.269492 7.163176 6.757948 7.971394 7.970850 6 7 8 9 10 6 H 0.000000 7 C 2.505204 0.000000 8 H 2.096733 1.094418 0.000000 9 C 3.622139 1.502902 2.087951 0.000000 10 H 4.044322 2.222461 2.956358 1.080750 0.000000 11 C 4.616352 2.603194 2.757337 1.445872 2.177145 12 C 5.621661 3.920663 4.001162 2.569380 2.814993 13 H 6.022546 4.265525 4.570392 2.778541 2.599832 14 C 5.414066 4.377461 4.171607 3.260776 3.476142 15 H 6.430844 5.433801 5.256473 4.238885 4.312903 16 C 4.616811 4.064825 3.921239 3.130109 3.070340 17 H 5.185266 4.420919 4.530335 3.300679 2.887005 18 C 4.989357 5.137775 4.799651 4.478200 4.428739 19 H 6.023074 6.091485 5.829562 5.288984 5.104288 20 H 5.075972 5.383429 4.836705 4.865898 5.038766 21 C 4.174888 4.893726 4.604288 4.574663 4.430130 22 H 4.482766 5.639107 5.220338 5.502601 5.434566 23 O 3.222021 2.819961 2.658399 2.280820 2.399090 24 H 4.577141 2.756674 2.563349 2.141361 3.092298 25 H 2.479395 3.650200 3.013678 3.880253 4.193890 26 O 2.060908 1.402697 2.061526 2.352474 2.488438 27 C 3.507582 1.523159 2.142519 2.529260 3.234235 28 H 4.220010 2.172968 2.482577 2.803860 3.677514 29 H 3.280170 2.123772 2.446009 3.441010 4.119382 30 H 4.217961 2.158988 3.051686 2.804510 3.207404 31 C 2.141745 3.596000 3.785058 4.648717 4.652231 32 H 2.479227 3.643617 3.872582 4.902293 5.034424 33 H 2.475164 4.457489 4.441990 5.498118 5.528003 34 H 3.052284 4.025269 4.436989 4.852061 4.615058 35 O 5.186793 2.756643 3.327833 1.779113 2.272372 36 Cl 5.160917 5.677353 5.705011 5.211199 4.687746 37 H 6.513417 4.716834 4.742598 3.438640 3.775268 38 Br 5.439443 4.795501 4.169211 4.157512 4.772012 39 H 5.843178 3.456143 4.126619 2.272011 2.326347 40 O 7.628216 6.415389 6.666369 5.009168 4.481287 41 C 8.004408 7.196983 7.344281 5.914001 5.366799 42 H 7.342352 6.772294 6.932494 5.615007 4.993317 43 H 8.155543 7.485803 7.477705 6.250776 5.866438 44 H 8.993747 8.159055 8.368393 6.852797 6.225434 45 H 8.357587 7.000862 7.232040 5.547127 5.110467 11 12 13 14 15 11 C 0.000000 12 C 1.503258 0.000000 13 H 2.147776 1.093419 0.000000 14 C 2.518900 1.529041 2.118809 0.000000 15 H 3.435587 2.133578 2.440118 1.085407 0.000000 16 C 3.084678 2.539089 2.705534 1.518199 2.121242 17 H 3.393861 2.687145 2.392112 2.086460 2.390106 18 C 4.495694 3.943475 4.146608 2.604155 2.841625 19 H 5.225830 4.417419 4.455915 3.069695 2.919671 20 H 4.703626 4.221154 4.665898 2.766579 3.019796 21 C 5.034074 4.850859 4.966138 3.764106 4.216670 22 H 5.951516 5.807576 5.999482 4.620444 5.020893 23 O 2.751522 2.956010 3.235044 2.428492 3.344420 24 H 1.084418 2.182610 3.076223 2.893129 3.830458 25 H 4.384155 4.759283 5.221133 3.916083 4.743110 26 O 3.719744 4.818247 4.941434 5.091760 6.095551 27 C 3.306834 4.783057 5.137342 5.535068 6.571297 28 H 3.082177 4.574980 5.071962 5.439354 6.444179 29 H 4.260869 5.735699 6.138155 6.336518 7.402329 30 H 3.692261 5.080800 5.226844 6.002256 6.981237 31 C 5.964945 6.944957 7.054128 6.885192 7.839851 32 H 6.196212 7.342870 7.507074 7.440342 8.447365 33 H 6.739945 7.642980 7.799058 7.394809 8.317094 34 H 6.251994 7.136463 7.077432 7.146858 8.040626 35 O 1.464993 2.542633 2.732516 3.855494 4.655429 36 Cl 5.871201 5.572738 5.324194 4.724307 5.000631 37 H 2.124962 1.088336 1.765559 2.159127 2.422585 38 Br 3.259885 2.882735 3.840538 1.966948 2.474994 39 H 2.022301 2.578627 2.391777 4.001766 4.643163 40 O 4.657828 3.378171 2.616486 3.262598 2.732261 41 C 5.683416 4.434827 3.830064 3.867577 3.216424 42 H 5.635605 4.588580 3.995589 3.927378 3.521670 43 H 5.861103 4.541249 4.174166 3.697095 2.868117 44 H 6.645688 5.382266 4.681662 4.927304 4.227723 45 H 4.984719 3.593473 2.898173 3.611148 2.914186 16 17 18 19 20 16 C 0.000000 17 H 1.095189 0.000000 18 C 1.519347 2.150193 0.000000 19 H 2.185901 2.409250 1.085849 0.000000 20 H 2.160624 3.043554 1.090373 1.770687 0.000000 21 C 2.361126 2.784404 1.519367 2.191519 2.133342 22 H 3.333634 3.832688 2.195682 2.706248 2.418842 23 O 1.427020 2.054582 2.334605 3.276073 2.777544 24 H 3.617401 4.168542 4.846816 5.660351 4.814671 25 H 2.951745 3.773126 2.760472 3.803829 2.685542 26 O 4.369650 4.566909 5.246625 6.161953 5.651605 27 C 5.463489 5.771266 6.610262 7.553751 6.799378 28 H 5.661370 6.042099 6.860833 7.791716 6.941426 29 H 6.156854 6.543073 7.151534 8.148874 7.270739 30 H 5.890817 6.006104 7.128929 7.999952 7.452932 31 C 5.845384 6.078155 6.214872 7.104265 6.576281 32 H 6.555646 6.822731 7.048955 7.984530 7.343008 33 H 6.272893 6.580391 6.390720 7.262759 6.675162 34 H 6.023052 6.060600 6.441706 7.227879 6.961823 35 O 4.312417 4.363549 5.784023 6.470038 6.101626 36 Cl 3.237063 2.996836 2.732941 2.807395 3.667886 37 H 3.471077 3.640437 4.749262 5.132144 4.885548 38 Br 2.904726 3.840832 3.340352 3.983043 2.795036 39 H 4.440567 4.260444 5.956303 6.511985 6.400572 40 O 3.338314 2.529578 4.109512 3.747226 4.865456 41 C 3.609828 2.857892 3.844052 3.149191 4.639218 42 H 3.244809 2.421769 3.333939 2.675066 4.277789 43 H 3.609948 3.156630 3.573678 2.754024 4.170580 44 H 4.684916 3.874045 4.863665 4.086114 5.664047 45 H 4.019235 3.346822 4.795695 4.403202 5.425581 21 22 23 24 25 21 C 0.000000 22 H 1.083663 0.000000 23 O 2.346500 3.268437 0.000000 24 H 5.409664 6.206315 3.189594 0.000000 25 H 2.114632 2.342131 2.049284 4.403557 0.000000 26 O 4.621258 5.307527 3.028454 4.058663 3.593669 27 C 6.415202 7.138046 4.305136 3.261621 5.059765 28 H 6.882788 7.614999 4.657985 2.787029 5.477845 29 H 6.793598 7.393256 4.881710 4.080692 5.232035 30 H 6.906985 7.702420 4.805232 3.890572 5.790025 31 C 5.083278 5.378790 4.505471 6.191720 4.070145 32 H 6.020502 6.335453 5.161211 6.323946 4.781151 33 H 5.123520 5.197526 4.985137 6.900038 4.118572 34 H 5.273545 5.651621 4.785849 6.645983 4.664048 35 O 6.167615 7.125312 3.857240 2.063166 5.511255 36 Cl 1.808908 2.344698 3.371681 6.501537 3.687668 37 H 5.801010 6.711014 3.976373 2.471622 5.650150 38 Br 4.429529 4.959118 3.292730 2.912609 3.870418 39 H 6.390113 7.408526 4.194105 2.838862 6.033779 40 O 5.067199 6.012407 4.488753 5.512967 6.249743 41 C 4.768362 5.564647 4.877411 6.470124 6.329110 42 H 3.976539 4.768201 4.368725 6.446135 5.698345 43 H 4.722516 5.397974 4.997724 6.503328 6.243100 44 H 5.697847 6.446153 5.913280 7.470477 7.358376 45 H 5.885393 6.805058 5.201407 5.775979 6.969388 26 27 28 29 30 26 O 0.000000 27 C 2.396574 0.000000 28 H 3.346098 1.088062 0.000000 29 H 2.623645 1.087813 1.769472 0.000000 30 H 2.659094 1.088373 1.772352 1.774525 0.000000 31 C 2.360745 4.307295 5.305731 3.967723 4.564777 32 H 2.579666 3.964404 4.967239 3.404347 4.197134 33 H 3.319032 5.234573 6.178088 4.814044 5.590163 34 H 2.640421 4.731430 5.783875 4.536390 4.757016 35 O 3.819749 2.861919 2.597595 3.940520 2.864089 36 Cl 5.103119 7.157931 7.764171 7.596288 7.403866 37 H 5.749437 5.362748 4.951986 6.330147 5.660637 38 Br 5.715979 5.802639 5.507345 6.407965 6.545035 39 H 4.302392 3.629699 3.477566 4.716917 3.407280 40 O 6.712210 7.509722 7.595668 8.447638 7.542199 41 C 7.332422 8.440102 8.608092 9.297727 8.540793 42 H 6.725753 8.096478 8.390622 8.882599 8.199789 43 H 7.722691 8.764182 8.856357 9.591078 8.987252 44 H 8.236007 9.366656 9.549796 10.243484 9.390208 45 H 7.428556 7.997521 7.969783 8.975841 8.026047 31 32 33 34 35 31 C 0.000000 32 H 1.088748 0.000000 33 H 1.089345 1.770160 0.000000 34 H 1.090999 1.771004 1.768595 0.000000 35 O 6.179316 6.237253 7.102019 6.343485 0.000000 36 Cl 5.392747 6.421150 5.482257 5.212896 6.752772 37 H 7.927624 8.258368 8.634218 8.155405 2.910034 38 Br 7.319757 7.759434 7.689194 7.843458 4.686504 39 H 6.641906 6.767837 7.589279 6.660589 0.966891 40 O 8.413860 9.106153 8.997084 8.252300 5.297907 41 C 8.737161 9.547879 9.176902 8.558481 6.484819 42 H 7.925098 8.792678 8.311437 7.703989 6.451999 43 H 9.099259 9.915757 9.466560 9.035040 6.839957 44 H 9.594011 10.420331 10.035168 9.330570 7.333288 45 H 9.238368 9.885128 9.846732 9.107415 5.570553 36 37 38 39 40 36 Cl 0.000000 37 H 6.574055 0.000000 38 Br 5.884135 3.049525 0.000000 39 H 6.750656 2.910981 5.150853 0.000000 40 O 4.840508 3.781256 5.128170 4.800177 0.000000 41 C 4.351083 4.903392 5.568885 6.070868 1.418030 42 H 3.320488 5.260419 5.631959 6.099780 2.027680 43 H 4.622281 4.903702 5.126455 6.536178 2.086327 44 H 5.048792 5.775537 6.623059 6.824948 2.086185 45 H 5.763647 3.718639 5.342455 5.030175 0.956843 41 42 43 44 45 41 C 0.000000 42 H 1.089161 0.000000 43 H 1.093302 1.772908 0.000000 44 H 1.092156 1.769805 1.778534 0.000000 45 H 1.948268 2.824844 2.350369 2.339358 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 0.844732 1.383182 -1.004357 2 6 0 2.164461 1.846251 -0.429140 3 1 0 2.024166 2.209861 0.589254 4 1 0 2.491808 2.694073 -1.034511 5 6 0 3.287881 0.808228 -0.424333 6 1 0 3.289337 0.259373 -1.371968 7 6 0 2.479805 -1.336853 0.380962 8 1 0 2.235779 -1.417361 -0.682861 9 6 0 1.163283 -1.309901 1.105362 10 1 0 1.029578 -0.566936 1.878761 11 6 0 0.069010 -2.212604 0.825650 12 6 0 -1.359356 -1.792344 1.032856 13 1 0 -1.471899 -1.267214 1.985295 14 6 0 -1.846852 -0.834431 -0.054671 15 1 0 -2.902900 -0.644810 0.109387 16 6 0 -1.122673 0.499753 -0.033562 17 1 0 -1.290955 0.893297 0.974528 18 6 0 -1.521508 1.545086 -1.061484 19 1 0 -2.418185 2.091755 -0.785454 20 1 0 -1.674303 1.086010 -2.038631 21 6 0 -0.277479 2.415010 -1.125510 22 1 0 -0.195600 3.000224 -2.033886 23 8 0 0.281231 0.323896 -0.219340 24 1 0 0.219184 -2.859563 -0.031588 25 1 0 1.009486 0.991998 -2.014570 26 8 0 3.147256 -0.132032 0.646436 27 6 0 3.361488 -2.515703 0.772065 28 1 0 2.872910 -3.465905 0.566427 29 1 0 4.274149 -2.455613 0.183189 30 1 0 3.612941 -2.467276 1.829885 31 6 0 4.637580 1.473370 -0.233756 32 1 0 5.426890 0.724008 -0.205114 33 1 0 4.839304 2.162586 -1.052878 34 1 0 4.654874 2.034966 0.701438 35 8 0 0.773869 -2.823578 1.955291 36 17 0 -0.289413 3.616918 0.226312 37 1 0 -1.991079 -2.678168 1.059627 38 35 0 -1.765583 -1.698933 -1.819584 39 1 0 0.346804 -2.594668 2.792006 40 8 0 -3.256436 0.566226 2.532949 41 6 0 -3.796119 1.776716 2.028698 42 1 0 -2.958060 2.437634 1.811637 43 1 0 -4.361258 1.614419 1.106968 44 1 0 -4.442955 2.267128 2.759384 45 1 0 -3.977493 -0.025419 2.746447 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2519579 0.2095629 0.1596434 ********************************************************************** 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 -- -483.13930-101.69854 -62.68628 -56.47758 -56.47412 Alpha occ. eigenvalues -- -56.47408 -19.37068 -19.29361 -19.27662 -19.26326 Alpha occ. eigenvalues -- -10.42585 -10.40397 -10.38105 -10.37409 -10.37050 Alpha occ. eigenvalues -- -10.36855 -10.36682 -10.35419 -10.33181 -10.32811 Alpha occ. eigenvalues -- -10.31036 -10.29565 -10.29455 -10.27829 -9.58425 Alpha occ. eigenvalues -- -8.82617 -7.33037 -7.32220 -7.32215 -6.64737 Alpha occ. eigenvalues -- -6.63643 -6.63629 -2.75122 -2.74811 -2.74800 Alpha occ. eigenvalues -- -2.73915 -2.73915 -1.24369 -1.18741 -1.16741 Alpha occ. eigenvalues -- -1.13567 -0.98445 -0.97612 -0.94908 -0.92273 Alpha occ. eigenvalues -- -0.88653 -0.88218 -0.85914 -0.84782 -0.81191 Alpha occ. eigenvalues -- -0.78842 -0.78051 -0.74826 -0.72841 -0.71510 Alpha occ. eigenvalues -- -0.70697 -0.67816 -0.66207 -0.64288 -0.63253 Alpha occ. eigenvalues -- -0.61971 -0.61393 -0.60752 -0.59075 -0.57558 Alpha occ. eigenvalues -- -0.56259 -0.55740 -0.54718 -0.54396 -0.53633 Alpha occ. eigenvalues -- -0.53553 -0.52937 -0.52429 -0.50834 -0.50295 Alpha occ. eigenvalues -- -0.50065 -0.49808 -0.48819 -0.48124 -0.47610 Alpha occ. eigenvalues -- -0.47264 -0.46611 -0.46190 -0.44927 -0.44299 Alpha occ. eigenvalues -- -0.44040 -0.43643 -0.43447 -0.42297 -0.39744 Alpha occ. eigenvalues -- -0.39405 -0.38246 -0.38156 -0.37567 -0.37043 Alpha occ. eigenvalues -- -0.36710 Alpha virt. eigenvalues -- -0.00688 0.03515 0.04974 0.05216 0.05483 Alpha virt. eigenvalues -- 0.06175 0.06582 0.07188 0.07381 0.07748 Alpha virt. eigenvalues -- 0.07928 0.08540 0.09267 0.09483 0.10115 Alpha virt. eigenvalues -- 0.10260 0.10682 0.10761 0.11395 0.11913 Alpha virt. eigenvalues -- 0.11964 0.12351 0.12507 0.13072 0.13364 Alpha virt. eigenvalues -- 0.13457 0.13765 0.14580 0.14702 0.15154 Alpha virt. eigenvalues -- 0.15387 0.15731 0.16058 0.16126 0.16897 Alpha virt. eigenvalues -- 0.17066 0.17401 0.17704 0.18210 0.18491 Alpha virt. eigenvalues -- 0.18710 0.18822 0.19474 0.19654 0.20051 Alpha virt. eigenvalues -- 0.20400 0.20724 0.21041 0.21380 0.21799 Alpha virt. eigenvalues -- 0.22117 0.22338 0.22759 0.22927 0.23285 Alpha virt. eigenvalues -- 0.23452 0.23706 0.23974 0.24261 0.24568 Alpha virt. eigenvalues -- 0.24760 0.24938 0.25123 0.25537 0.26021 Alpha virt. eigenvalues -- 0.26054 0.26205 0.26442 0.26875 0.26993 Alpha virt. eigenvalues -- 0.27312 0.27357 0.27865 0.28072 0.28167 Alpha virt. eigenvalues -- 0.28583 0.28780 0.28811 0.29133 0.29444 Alpha virt. eigenvalues -- 0.29585 0.30049 0.30365 0.30423 0.30908 Alpha virt. eigenvalues -- 0.31040 0.31171 0.31448 0.31854 0.31904 Alpha virt. eigenvalues -- 0.32000 0.32177 0.32342 0.32462 0.32830 Alpha virt. eigenvalues -- 0.32959 0.33473 0.33646 0.34017 0.34115 Alpha virt. eigenvalues -- 0.34272 0.34782 0.34945 0.35292 0.35400 Alpha virt. eigenvalues -- 0.35722 0.35768 0.36072 0.36525 0.36718 Alpha virt. eigenvalues -- 0.36880 0.37260 0.37301 0.37743 0.37890 Alpha virt. eigenvalues -- 0.37969 0.38345 0.38475 0.38899 0.39079 Alpha virt. eigenvalues -- 0.39329 0.39609 0.39854 0.40124 0.40540 Alpha virt. eigenvalues -- 0.40832 0.41211 0.41359 0.41680 0.41818 Alpha virt. eigenvalues -- 0.42170 0.42341 0.42692 0.42977 0.43158 Alpha virt. eigenvalues -- 0.43534 0.43590 0.43754 0.44155 0.44371 Alpha virt. eigenvalues -- 0.44705 0.44937 0.45037 0.45157 0.45465 Alpha virt. eigenvalues -- 0.45829 0.46237 0.46482 0.46667 0.46845 Alpha virt. eigenvalues -- 0.46972 0.47213 0.47673 0.47882 0.48088 Alpha virt. eigenvalues -- 0.48362 0.48997 0.49301 0.49575 0.49692 Alpha virt. eigenvalues -- 0.49828 0.50133 0.50717 0.50905 0.51043 Alpha virt. eigenvalues -- 0.51275 0.51456 0.51512 0.51889 0.52151 Alpha virt. eigenvalues -- 0.52494 0.52889 0.53454 0.53515 0.53679 Alpha virt. eigenvalues -- 0.53801 0.54004 0.54267 0.54829 0.55126 Alpha virt. eigenvalues -- 0.55295 0.55573 0.55858 0.55939 0.56436 Alpha virt. eigenvalues -- 0.56526 0.56805 0.57210 0.57407 0.58124 Alpha virt. eigenvalues -- 0.58184 0.58335 0.58563 0.58917 0.59606 Alpha virt. eigenvalues -- 0.59619 0.60220 0.60546 0.60715 0.60835 Alpha virt. eigenvalues -- 0.61087 0.61775 0.62104 0.62217 0.62411 Alpha virt. eigenvalues -- 0.62700 0.62971 0.63527 0.63569 0.63867 Alpha virt. eigenvalues -- 0.63992 0.64424 0.64831 0.65245 0.65441 Alpha virt. eigenvalues -- 0.65685 0.65959 0.66363 0.66629 0.66765 Alpha virt. eigenvalues -- 0.66945 0.67484 0.67947 0.68013 0.68151 Alpha virt. eigenvalues -- 0.68473 0.68670 0.69059 0.69366 0.69680 Alpha virt. eigenvalues -- 0.69789 0.70423 0.70532 0.70731 0.70944 Alpha virt. eigenvalues -- 0.71405 0.71891 0.72364 0.72486 0.72677 Alpha virt. eigenvalues -- 0.72953 0.73034 0.73395 0.73697 0.74109 Alpha virt. eigenvalues -- 0.74314 0.74633 0.75135 0.75402 0.75572 Alpha virt. eigenvalues -- 0.75806 0.76105 0.76543 0.76726 0.76821 Alpha virt. eigenvalues -- 0.77325 0.77592 0.77749 0.78069 0.78344 Alpha virt. eigenvalues -- 0.78591 0.79067 0.79301 0.79650 0.79872 Alpha virt. eigenvalues -- 0.80228 0.80493 0.80700 0.80773 0.81035 Alpha virt. eigenvalues -- 0.81583 0.81633 0.81947 0.82196 0.82716 Alpha virt. eigenvalues -- 0.82973 0.83471 0.83748 0.83986 0.84167 Alpha virt. eigenvalues -- 0.84631 0.84925 0.85178 0.85395 0.85814 Alpha virt. eigenvalues -- 0.86010 0.86388 0.86595 0.86937 0.87336 Alpha virt. eigenvalues -- 0.88047 0.88583 0.88776 0.89136 0.89255 Alpha virt. eigenvalues -- 0.89362 0.89941 0.90516 0.90722 0.90858 Alpha virt. eigenvalues -- 0.91348 0.91726 0.91947 0.92542 0.92603 Alpha virt. eigenvalues -- 0.92980 0.93432 0.93843 0.94268 0.94424 Alpha virt. eigenvalues -- 0.94841 0.95277 0.95523 0.95883 0.96302 Alpha virt. eigenvalues -- 0.96914 0.97379 0.97511 0.98086 0.98384 Alpha virt. eigenvalues -- 0.98730 0.99082 0.99344 1.00422 1.00671 Alpha virt. eigenvalues -- 1.01040 1.01957 1.02213 1.02333 1.02812 Alpha virt. eigenvalues -- 1.03704 1.03744 1.04347 1.04845 1.05913 Alpha virt. eigenvalues -- 1.06120 1.06601 1.07285 1.07592 1.07820 Alpha virt. eigenvalues -- 1.08220 1.09150 1.09173 1.09519 1.10398 Alpha virt. eigenvalues -- 1.11078 1.11619 1.12272 1.12778 1.13061 Alpha virt. eigenvalues -- 1.13523 1.13716 1.15092 1.15371 1.15639 Alpha virt. eigenvalues -- 1.16060 1.16687 1.17690 1.18367 1.19196 Alpha virt. eigenvalues -- 1.19584 1.20065 1.20202 1.21187 1.21402 Alpha virt. eigenvalues -- 1.21513 1.21809 1.22680 1.23081 1.23665 Alpha virt. eigenvalues -- 1.24317 1.24376 1.25356 1.25714 1.25931 Alpha virt. eigenvalues -- 1.26934 1.27033 1.27686 1.27989 1.29118 Alpha virt. eigenvalues -- 1.29228 1.30175 1.30283 1.30800 1.31378 Alpha virt. eigenvalues -- 1.31656 1.32088 1.32547 1.33222 1.33709 Alpha virt. eigenvalues -- 1.34354 1.34830 1.35057 1.35915 1.36313 Alpha virt. eigenvalues -- 1.36810 1.36881 1.37090 1.38006 1.38534 Alpha virt. eigenvalues -- 1.39155 1.39579 1.39748 1.40344 1.40760 Alpha virt. eigenvalues -- 1.41120 1.41323 1.42399 1.42932 1.43166 Alpha virt. eigenvalues -- 1.43399 1.43688 1.44583 1.44767 1.45574 Alpha virt. eigenvalues -- 1.45856 1.46476 1.46847 1.47229 1.48150 Alpha virt. eigenvalues -- 1.48487 1.48777 1.49517 1.49769 1.49825 Alpha virt. eigenvalues -- 1.50318 1.50734 1.51130 1.51656 1.52023 Alpha virt. eigenvalues -- 1.53272 1.53543 1.53779 1.54435 1.54648 Alpha virt. eigenvalues -- 1.55269 1.55599 1.56044 1.56466 1.56982 Alpha virt. eigenvalues -- 1.57578 1.58286 1.59113 1.59527 1.60228 Alpha virt. eigenvalues -- 1.60298 1.60904 1.61158 1.61950 1.62004 Alpha virt. eigenvalues -- 1.62424 1.62662 1.63655 1.64116 1.64385 Alpha virt. eigenvalues -- 1.64722 1.65910 1.66193 1.66860 1.67230 Alpha virt. eigenvalues -- 1.67391 1.68030 1.68639 1.68991 1.69824 Alpha virt. eigenvalues -- 1.70057 1.70974 1.71040 1.71814 1.72611 Alpha virt. eigenvalues -- 1.72907 1.73191 1.73455 1.74165 1.74669 Alpha virt. eigenvalues -- 1.74902 1.75668 1.75943 1.76152 1.76669 Alpha virt. eigenvalues -- 1.77460 1.77788 1.78114 1.79063 1.79655 Alpha virt. eigenvalues -- 1.79820 1.80322 1.80665 1.80888 1.81532 Alpha virt. eigenvalues -- 1.82062 1.82514 1.82688 1.83404 1.84316 Alpha virt. eigenvalues -- 1.84847 1.85541 1.85762 1.87166 1.87512 Alpha virt. eigenvalues -- 1.87791 1.88186 1.89449 1.89700 1.90141 Alpha virt. eigenvalues -- 1.90595 1.91783 1.92869 1.93026 1.93370 Alpha virt. eigenvalues -- 1.93814 1.94758 1.94841 1.95929 1.96207 Alpha virt. eigenvalues -- 1.97327 1.97444 1.99069 1.99255 2.00292 Alpha virt. eigenvalues -- 2.01496 2.01703 2.02561 2.03425 2.04717 Alpha virt. eigenvalues -- 2.05362 2.06239 2.07232 2.08023 2.08606 Alpha virt. eigenvalues -- 2.09636 2.09789 2.10578 2.11563 2.11761 Alpha virt. eigenvalues -- 2.12818 2.14321 2.14685 2.15014 2.16282 Alpha virt. eigenvalues -- 2.16466 2.16993 2.17565 2.18483 2.19407 Alpha virt. eigenvalues -- 2.19540 2.20272 2.21838 2.22897 2.23620 Alpha virt. eigenvalues -- 2.24657 2.25140 2.26098 2.26599 2.27129 Alpha virt. eigenvalues -- 2.27919 2.28407 2.29110 2.29932 2.30767 Alpha virt. eigenvalues -- 2.32362 2.32491 2.33601 2.33940 2.35033 Alpha virt. eigenvalues -- 2.35304 2.36338 2.37179 2.38013 2.38847 Alpha virt. eigenvalues -- 2.40640 2.41820 2.42642 2.42974 2.43762 Alpha virt. eigenvalues -- 2.44693 2.45560 2.46347 2.46896 2.47190 Alpha virt. eigenvalues -- 2.49182 2.50450 2.50741 2.52093 2.53510 Alpha virt. eigenvalues -- 2.54094 2.55919 2.56627 2.56776 2.57857 Alpha virt. eigenvalues -- 2.58514 2.59573 2.61048 2.62106 2.63838 Alpha virt. eigenvalues -- 2.65207 2.66341 2.66571 2.68219 2.68962 Alpha virt. eigenvalues -- 2.70193 2.71284 2.71979 2.73300 2.74462 Alpha virt. eigenvalues -- 2.74972 2.75713 2.76996 2.77511 2.78235 Alpha virt. eigenvalues -- 2.79143 2.79760 2.81461 2.81646 2.83429 Alpha virt. eigenvalues -- 2.84644 2.85514 2.86828 2.88094 2.88355 Alpha virt. eigenvalues -- 2.89238 2.89738 2.90284 2.90452 2.91394 Alpha virt. eigenvalues -- 2.92581 2.94488 2.94688 2.95388 2.96031 Alpha virt. eigenvalues -- 2.96480 2.96659 2.96923 2.98327 2.98785 Alpha virt. eigenvalues -- 2.99200 2.99418 3.00218 3.00677 3.01696 Alpha virt. eigenvalues -- 3.01837 3.02998 3.04008 3.04733 3.05734 Alpha virt. eigenvalues -- 3.06615 3.07230 3.07833 3.08463 3.09131 Alpha virt. eigenvalues -- 3.09834 3.10972 3.11325 3.11651 3.11963 Alpha virt. eigenvalues -- 3.12890 3.13313 3.13711 3.14381 3.14545 Alpha virt. eigenvalues -- 3.15708 3.15977 3.16280 3.16800 3.18421 Alpha virt. eigenvalues -- 3.19141 3.19566 3.20225 3.21099 3.21609 Alpha virt. eigenvalues -- 3.22591 3.22978 3.23943 3.24093 3.24658 Alpha virt. eigenvalues -- 3.25669 3.26161 3.26386 3.27076 3.27395 Alpha virt. eigenvalues -- 3.28025 3.29053 3.29659 3.30120 3.31201 Alpha virt. eigenvalues -- 3.31836 3.32342 3.33140 3.33801 3.34116 Alpha virt. eigenvalues -- 3.34636 3.34846 3.35422 3.36687 3.37191 Alpha virt. eigenvalues -- 3.38141 3.39015 3.39656 3.39964 3.40364 Alpha virt. eigenvalues -- 3.41174 3.41374 3.41767 3.42423 3.43272 Alpha virt. eigenvalues -- 3.43580 3.44366 3.44632 3.45626 3.46178 Alpha virt. eigenvalues -- 3.46953 3.47611 3.48338 3.48956 3.49407 Alpha virt. eigenvalues -- 3.49960 3.50242 3.50989 3.51601 3.51866 Alpha virt. eigenvalues -- 3.52007 3.52384 3.53649 3.53985 3.54953 Alpha virt. eigenvalues -- 3.55345 3.55681 3.56654 3.57361 3.57846 Alpha virt. eigenvalues -- 3.58408 3.59031 3.59310 3.60480 3.61150 Alpha virt. eigenvalues -- 3.61942 3.62214 3.62515 3.63163 3.63441 Alpha virt. eigenvalues -- 3.63784 3.64019 3.64913 3.65465 3.65973 Alpha virt. eigenvalues -- 3.66540 3.66996 3.67424 3.68345 3.68856 Alpha virt. eigenvalues -- 3.69183 3.69399 3.70038 3.70553 3.71927 Alpha virt. eigenvalues -- 3.72391 3.73199 3.73586 3.75057 3.75264 Alpha virt. eigenvalues -- 3.76012 3.76594 3.77000 3.77919 3.78797 Alpha virt. eigenvalues -- 3.79188 3.79847 3.80490 3.81011 3.81825 Alpha virt. eigenvalues -- 3.82612 3.83091 3.83629 3.83897 3.84587 Alpha virt. eigenvalues -- 3.84836 3.85641 3.87164 3.88078 3.88654 Alpha virt. eigenvalues -- 3.89198 3.89750 3.90374 3.90691 3.92211 Alpha virt. eigenvalues -- 3.92895 3.93201 3.93551 3.93778 3.94964 Alpha virt. eigenvalues -- 3.95781 3.96296 3.96398 3.97136 3.97728 Alpha virt. eigenvalues -- 3.99400 3.99882 4.00391 4.01821 4.02101 Alpha virt. eigenvalues -- 4.03277 4.04077 4.05052 4.06124 4.07278 Alpha virt. eigenvalues -- 4.07850 4.08501 4.08987 4.09221 4.10289 Alpha virt. eigenvalues -- 4.10926 4.12276 4.12509 4.13273 4.14082 Alpha virt. eigenvalues -- 4.14673 4.15178 4.15891 4.16249 4.16946 Alpha virt. eigenvalues -- 4.17296 4.18001 4.18621 4.19993 4.20070 Alpha virt. eigenvalues -- 4.20867 4.21915 4.22375 4.23059 4.23505 Alpha virt. eigenvalues -- 4.24023 4.24731 4.25243 4.25905 4.26110 Alpha virt. eigenvalues -- 4.27457 4.28053 4.28374 4.29177 4.29916 Alpha virt. eigenvalues -- 4.30307 4.30683 4.31091 4.32111 4.32188 Alpha virt. eigenvalues -- 4.32576 4.33117 4.34087 4.34379 4.35034 Alpha virt. eigenvalues -- 4.35422 4.35829 4.36329 4.36552 4.37344 Alpha virt. eigenvalues -- 4.37929 4.38222 4.38598 4.39373 4.40021 Alpha virt. eigenvalues -- 4.41035 4.41370 4.42001 4.42432 4.43360 Alpha virt. eigenvalues -- 4.43517 4.44307 4.44490 4.45175 4.45740 Alpha virt. eigenvalues -- 4.46383 4.46511 4.47700 4.48911 4.49253 Alpha virt. eigenvalues -- 4.49799 4.51063 4.51939 4.52424 4.53090 Alpha virt. eigenvalues -- 4.53970 4.54048 4.55016 4.55941 4.56155 Alpha virt. eigenvalues -- 4.57329 4.58278 4.58982 4.59921 4.60420 Alpha virt. eigenvalues -- 4.61869 4.62399 4.62584 4.63715 4.64145 Alpha virt. eigenvalues -- 4.64571 4.65677 4.67088 4.67701 4.68346 Alpha virt. eigenvalues -- 4.69496 4.70784 4.71333 4.71698 4.72984 Alpha virt. eigenvalues -- 4.73207 4.74169 4.74833 4.76365 4.77861 Alpha virt. eigenvalues -- 4.78096 4.79687 4.79879 4.80968 4.81521 Alpha virt. eigenvalues -- 4.82372 4.83164 4.84280 4.84745 4.85346 Alpha virt. eigenvalues -- 4.85692 4.86778 4.87544 4.87961 4.88988 Alpha virt. eigenvalues -- 4.90494 4.90701 4.91837 4.92785 4.93611 Alpha virt. eigenvalues -- 4.94740 4.95104 4.95774 4.96532 4.97356 Alpha virt. eigenvalues -- 4.98229 4.99208 4.99640 5.00119 5.01587 Alpha virt. eigenvalues -- 5.02766 5.03604 5.05478 5.06161 5.06690 Alpha virt. eigenvalues -- 5.07876 5.09179 5.11023 5.11164 5.12034 Alpha virt. eigenvalues -- 5.12550 5.12745 5.14480 5.15145 5.15945 Alpha virt. eigenvalues -- 5.17160 5.18106 5.19028 5.19641 5.20389 Alpha virt. eigenvalues -- 5.21744 5.22785 5.23287 5.23859 5.24330 Alpha virt. eigenvalues -- 5.24592 5.26631 5.28175 5.29779 5.30081 Alpha virt. eigenvalues -- 5.31611 5.32190 5.32729 5.33839 5.34190 Alpha virt. eigenvalues -- 5.34666 5.35205 5.35810 5.37134 5.37726 Alpha virt. eigenvalues -- 5.38501 5.39971 5.40269 5.41995 5.42960 Alpha virt. eigenvalues -- 5.44384 5.45142 5.46399 5.46680 5.47234 Alpha virt. eigenvalues -- 5.48460 5.49917 5.50298 5.51010 5.51511 Alpha virt. eigenvalues -- 5.53629 5.53898 5.54043 5.56188 5.56888 Alpha virt. eigenvalues -- 5.59299 5.59941 5.61026 5.62291 5.63061 Alpha virt. eigenvalues -- 5.64249 5.65203 5.66471 5.67028 5.69273 Alpha virt. eigenvalues -- 5.69951 5.70708 5.71456 5.71618 5.72416 Alpha virt. eigenvalues -- 5.74279 5.74833 5.75631 5.77072 5.78214 Alpha virt. eigenvalues -- 5.78693 5.80251 5.81970 5.82478 5.82858 Alpha virt. eigenvalues -- 5.83641 5.83929 5.84716 5.86142 5.87347 Alpha virt. eigenvalues -- 5.89526 5.91449 5.91954 5.92912 5.93493 Alpha virt. eigenvalues -- 5.95221 5.96400 5.98151 5.99746 6.00664 Alpha virt. eigenvalues -- 6.03507 6.05627 6.08289 6.15010 6.16690 Alpha virt. eigenvalues -- 6.18386 6.24085 6.28033 6.33052 6.36451 Alpha virt. eigenvalues -- 6.39536 6.52057 6.52720 6.60682 6.66644 Alpha virt. eigenvalues -- 6.67528 6.68992 6.75665 6.82145 6.87759 Alpha virt. eigenvalues -- 6.88480 6.95109 6.95864 6.97099 7.06864 Alpha virt. eigenvalues -- 7.10234 7.16957 7.24487 7.32667 7.36976 Alpha virt. eigenvalues -- 7.39322 7.40758 7.44742 7.48446 7.57127 Alpha virt. eigenvalues -- 7.71007 7.73727 7.76060 7.78893 7.81594 Alpha virt. eigenvalues -- 7.83988 8.28512 8.34417 8.37189 8.46162 Alpha virt. eigenvalues -- 8.48888 8.51851 11.22277 11.25660 11.68309 Alpha virt. eigenvalues -- 23.31977 23.39388 23.46219 23.49584 23.56145 Alpha virt. eigenvalues -- 23.59477 23.64715 23.70612 23.84518 23.86872 Alpha virt. eigenvalues -- 23.90079 23.90830 24.00880 24.03216 27.13327 Alpha virt. eigenvalues -- 44.36029 44.66534 45.00701 45.07676 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.506979 -0.255905 -0.112956 0.025428 -0.140866 -0.041441 2 C -0.255905 6.838130 0.337201 0.147123 -0.312089 -0.160944 3 H -0.112956 0.337201 0.716256 -0.082611 -0.178453 -0.010587 4 H 0.025428 0.147123 -0.082611 0.668456 -0.039567 0.013911 5 C -0.140866 -0.312089 -0.178453 -0.039567 6.514315 0.181836 6 H -0.041441 -0.160944 -0.010587 0.013911 0.181836 0.728682 7 C -0.042293 0.023782 0.000471 0.000125 0.062618 -0.005275 8 H -0.030461 -0.030742 -0.003971 -0.004613 0.061222 -0.023777 9 C 0.000234 0.062054 0.023617 0.005458 -0.052971 0.002527 10 H 0.111055 -0.023887 -0.015096 0.002677 -0.009018 -0.000358 11 C 0.001365 0.002010 -0.000986 0.000359 0.005740 0.001964 12 C -0.010053 0.003547 0.001237 -0.000214 0.000134 -0.000065 13 H -0.013298 0.004330 -0.000470 0.000014 0.001763 -0.000010 14 C -0.031712 0.024439 -0.004487 0.000849 -0.002951 0.001013 15 H -0.013105 0.004949 0.000141 0.000023 0.000232 -0.000016 16 C 0.059935 -0.040127 -0.028399 0.004551 -0.003265 -0.004436 17 H -0.264657 0.077751 0.013834 -0.003037 0.000859 -0.000868 18 C -0.362765 0.065376 -0.011864 0.001792 0.003344 0.002262 19 H 0.017013 -0.001145 0.001140 -0.000324 -0.000593 -0.000028 20 H -0.000819 0.002169 -0.000071 0.000055 0.001421 0.000257 21 C 0.103587 0.108729 -0.006036 -0.058641 -0.037152 -0.002577 22 H 0.100521 -0.020576 -0.015317 0.008913 0.009994 -0.000569 23 O -0.104414 -0.282748 0.149188 -0.055822 0.012592 0.011253 24 H -0.003067 -0.001141 -0.000548 0.000016 0.000443 0.001237 25 H -0.105229 -0.157091 0.009574 0.013748 -0.087429 0.021004 26 O -0.000945 0.064320 -0.029200 0.006030 -0.091734 -0.032519 27 C 0.001414 0.009507 0.002649 -0.000728 -0.045940 -0.019861 28 H -0.000560 -0.000572 0.000107 -0.000040 -0.002702 0.000628 29 H 0.000393 0.003313 0.000187 0.000028 0.008072 -0.001898 30 H 0.000919 -0.002957 -0.000405 0.000119 0.000499 0.001687 31 C -0.044787 0.089035 0.001960 0.048465 -0.469109 -0.036749 32 H -0.002069 0.010351 0.001468 0.000443 -0.037815 -0.022982 33 H 0.004106 0.047723 0.000273 -0.004258 -0.047724 -0.007688 34 H 0.001289 -0.003595 -0.008778 -0.008076 -0.042793 -0.003089 35 O 0.000128 0.000114 0.000154 -0.000162 -0.002123 0.000498 36 Cl 0.032120 0.040523 -0.051645 0.032902 0.025720 0.000489 37 H -0.001414 -0.000567 0.000053 -0.000004 0.000062 -0.000027 38 Br 0.009123 -0.004078 0.001177 -0.000579 -0.001387 -0.000835 39 H -0.001568 -0.000340 -0.000005 0.000000 0.000720 0.000088 40 O -0.001063 0.000413 -0.000004 0.000004 0.000162 0.000000 41 C 0.002731 -0.000263 0.000078 -0.000016 0.000010 -0.000002 42 H -0.000729 0.001032 -0.000129 0.000022 0.000059 0.000000 43 H 0.000251 -0.000069 -0.000005 0.000000 -0.000001 0.000000 44 H 0.000080 -0.000009 0.000005 -0.000001 -0.000001 0.000000 45 H 0.000057 -0.000020 0.000000 0.000000 -0.000005 0.000000 7 8 9 10 11 12 1 C -0.042293 -0.030461 0.000234 0.111055 0.001365 -0.010053 2 C 0.023782 -0.030742 0.062054 -0.023887 0.002010 0.003547 3 H 0.000471 -0.003971 0.023617 -0.015096 -0.000986 0.001237 4 H 0.000125 -0.004613 0.005458 0.002677 0.000359 -0.000214 5 C 0.062618 0.061222 -0.052971 -0.009018 0.005740 0.000134 6 H -0.005275 -0.023777 0.002527 -0.000358 0.001964 -0.000065 7 C 5.873240 0.202778 0.030229 -0.209454 -0.001945 0.003199 8 H 0.202778 0.932579 -0.198885 -0.041112 0.019345 0.004720 9 C 0.030229 -0.198885 6.244441 0.009813 -0.051830 -0.053665 10 H -0.209454 -0.041112 0.009813 1.542574 -0.225257 -0.105978 11 C -0.001945 0.019345 -0.051830 -0.225257 5.640586 0.342323 12 C 0.003199 0.004720 -0.053665 -0.105978 0.342323 6.073948 13 H 0.000541 0.002285 -0.048831 -0.029674 -0.035713 0.144268 14 C 0.003752 0.005344 -0.045210 0.028689 0.043786 0.231667 15 H -0.000202 0.001084 0.013011 -0.003062 -0.004272 -0.025643 16 C 0.005274 0.006644 -0.056841 0.056320 -0.024318 -0.024738 17 H 0.001231 -0.000997 0.154938 -0.115249 -0.003552 -0.058200 18 C -0.004819 -0.002489 -0.007162 0.012041 0.015416 -0.014848 19 H 0.000116 -0.000095 0.000695 -0.000711 0.001226 0.005360 20 H 0.001016 0.000501 0.000476 -0.001495 -0.004005 0.003101 21 C -0.016899 0.008614 -0.021309 0.025995 0.003647 -0.006103 22 H -0.000690 0.000557 -0.001011 0.000564 0.000190 -0.000618 23 O 0.105878 0.055293 -0.256308 -0.053961 -0.146179 0.015998 24 H -0.021809 -0.006355 -0.140808 -0.001412 0.362679 -0.056765 25 H 0.004326 -0.013769 -0.009680 0.006154 0.005253 -0.002031 26 O -0.253189 -0.083516 0.145501 -0.148627 0.023620 0.004925 27 C -0.297903 -0.052584 -0.112993 0.029469 -0.132274 -0.006388 28 H -0.033787 -0.003121 -0.005488 0.000753 0.017592 0.001646 29 H -0.008935 -0.034431 0.008518 0.001763 -0.003028 0.000283 30 H 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0.593459 -0.037211 -0.026676 0.051948 -0.001078 21 C 0.009638 -0.037211 5.742424 0.222322 -0.342787 0.000805 22 H 0.020314 -0.026676 0.222322 0.527614 -0.048801 0.000096 23 O -0.017267 0.051948 -0.342787 -0.048801 9.717175 0.030950 24 H -0.000194 -0.001078 0.000805 0.000096 0.030950 1.007487 25 H -0.015250 0.025129 -0.115939 -0.063075 0.160144 0.002244 26 O 0.000029 0.000064 -0.001747 0.000300 -0.046260 -0.000473 27 C -0.000005 -0.000014 0.000862 0.000010 0.001444 -0.020480 28 H 0.000000 0.000002 -0.000017 0.000000 0.001317 0.008323 29 H 0.000000 -0.000003 0.000027 0.000000 -0.006095 -0.004091 30 H 0.000000 -0.000001 -0.000043 0.000001 0.002546 0.002820 31 C 0.000006 -0.000004 -0.002823 -0.000696 -0.014461 0.000162 32 H 0.000000 0.000000 -0.000110 -0.000010 -0.001594 -0.000024 33 H 0.000002 -0.000003 0.000631 0.000142 -0.002452 0.000000 34 H -0.000001 0.000003 0.000350 0.000055 0.000236 0.000012 35 O 0.000004 0.000308 0.000190 -0.000022 0.020911 -0.204764 36 Cl -0.029344 0.016454 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-0.253189 -0.297903 -0.033787 -0.008935 -0.059741 8 H -0.013769 -0.083516 -0.052584 -0.003121 -0.034431 0.005488 9 C -0.009680 0.145501 -0.112993 -0.005488 0.008518 0.005004 10 H 0.006154 -0.148627 0.029469 0.000753 0.001763 0.002558 11 C 0.005253 0.023620 -0.132274 0.017592 -0.003028 0.011496 12 C -0.002031 0.004925 -0.006388 0.001646 0.000283 -0.000634 13 H -0.000664 0.000049 -0.002637 0.000184 -0.000074 0.000241 14 C 0.009307 -0.001791 0.000886 0.000845 0.000223 -0.000329 15 H 0.000029 -0.000271 -0.000127 0.000020 -0.000002 -0.000007 16 C -0.033061 0.014306 0.007212 -0.000188 0.000091 -0.000633 17 H -0.016862 0.007107 -0.001765 -0.000108 -0.000073 0.000085 18 C -0.026092 -0.002330 0.000016 -0.000005 0.000013 0.000001 19 H -0.015250 0.000029 -0.000005 0.000000 0.000000 0.000000 20 H 0.025129 0.000064 -0.000014 0.000002 -0.000003 -0.000001 21 C -0.115939 -0.001747 0.000862 -0.000017 0.000027 -0.000043 22 H -0.063075 0.000300 0.000010 0.000000 0.000000 0.000001 23 O 0.160144 -0.046260 0.001444 0.001317 -0.006095 0.002546 24 H 0.002244 -0.000473 -0.020480 0.008323 -0.004091 0.002820 25 H 1.091792 -0.003224 -0.003159 0.000159 0.000075 0.000152 26 O -0.003224 9.097076 -0.116058 0.002074 -0.020658 -0.002388 27 C -0.003159 -0.116058 7.095225 0.357435 0.395022 0.344089 28 H 0.000159 0.002074 0.357435 0.368806 0.002417 0.022416 29 H 0.000075 -0.020658 0.395022 0.002417 0.357319 0.014687 30 H 0.000152 -0.002388 0.344089 0.022416 0.014687 0.375343 31 C 0.002901 -0.039145 -0.010370 -0.000194 -0.007423 0.004586 32 H 0.000609 -0.030200 0.001705 -0.000201 0.001861 -0.000355 33 H -0.004053 -0.007574 -0.000180 0.000016 0.000023 -0.000127 34 H 0.000309 0.014245 -0.000676 0.000023 -0.000165 0.000023 35 O -0.000898 0.025663 0.036889 -0.022149 0.004972 -0.007489 36 Cl 0.030472 -0.001508 -0.000287 0.000003 -0.000014 0.000012 37 H -0.000097 0.000599 -0.000032 0.000597 -0.000010 -0.000087 38 Br 0.020986 -0.001337 0.002307 0.000463 0.000004 -0.000335 39 H 0.000073 -0.001211 -0.014940 0.004415 -0.000660 0.003623 40 O -0.000086 0.000179 -0.000056 0.000000 -0.000001 0.000002 41 C 0.000029 -0.000043 -0.000001 0.000000 0.000000 0.000000 42 H 0.000004 0.000025 -0.000002 0.000000 0.000000 0.000000 43 H -0.000021 -0.000005 0.000000 0.000000 0.000000 0.000000 44 H 0.000001 -0.000002 0.000000 0.000000 0.000000 0.000000 45 H 0.000001 -0.000022 0.000001 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C -0.044787 -0.002069 0.004106 0.001289 0.000128 0.032120 2 C 0.089035 0.010351 0.047723 -0.003595 0.000114 0.040523 3 H 0.001960 0.001468 0.000273 -0.008778 0.000154 -0.051645 4 H 0.048465 0.000443 -0.004258 -0.008076 -0.000162 0.032902 5 C -0.469109 -0.037815 -0.047724 -0.042793 -0.002123 0.025720 6 H -0.036749 -0.022982 -0.007688 -0.003089 0.000498 0.000489 7 C -0.000566 0.008577 0.001933 -0.004055 0.106276 0.002020 8 H 0.003634 -0.001382 0.000721 0.000955 0.011524 -0.000477 9 C -0.010827 0.000168 0.000736 -0.000006 0.020880 0.005092 10 H 0.002700 0.000239 0.000203 -0.000124 -0.152080 -0.007443 11 C 0.000269 -0.000218 -0.000124 0.000107 -0.315834 0.000845 12 C -0.000249 0.000005 0.000013 0.000008 0.051699 0.002382 13 H 0.000003 0.000003 0.000000 -0.000007 -0.042744 0.000163 14 C -0.000092 -0.000018 -0.000003 0.000005 -0.018064 0.005588 15 H -0.000003 0.000000 0.000000 0.000000 -0.003082 0.001518 16 C 0.001051 0.000075 -0.000073 -0.000549 0.024403 0.215898 17 H 0.000901 0.000005 0.000030 -0.000088 -0.002901 -0.000631 18 C -0.000260 -0.000003 0.000048 0.000066 -0.000689 -0.158800 19 H 0.000006 0.000000 0.000002 -0.000001 0.000004 -0.029344 20 H -0.000004 0.000000 -0.000003 0.000003 0.000308 0.016454 21 C -0.002823 -0.000110 0.000631 0.000350 0.000190 -0.167386 22 H -0.000696 -0.000010 0.000142 0.000055 -0.000022 -0.118497 23 O -0.014461 -0.001594 -0.002452 0.000236 0.020911 0.093698 24 H 0.000162 -0.000024 0.000000 0.000012 -0.204764 -0.000349 25 H 0.002901 0.000609 -0.004053 0.000309 -0.000898 0.030472 26 O -0.039145 -0.030200 -0.007574 0.014245 0.025663 -0.001508 27 C -0.010370 0.001705 -0.000180 -0.000676 0.036889 -0.000287 28 H -0.000194 -0.000201 0.000016 0.000023 -0.022149 0.000003 29 H -0.007423 0.001861 0.000023 -0.000165 0.004972 -0.000014 30 H 0.004586 -0.000355 -0.000127 0.000023 -0.007489 0.000012 31 C 6.854782 0.420211 0.360389 0.367461 -0.000807 -0.002882 32 H 0.420211 0.349696 0.012024 0.023954 -0.000097 -0.000012 33 H 0.360389 0.012024 0.338685 0.023297 0.000004 -0.000297 34 H 0.367461 0.023954 0.023297 0.359817 0.000077 0.000071 35 O -0.000807 -0.000097 0.000004 0.000077 8.880415 0.000083 36 Cl -0.002882 -0.000012 -0.000297 0.000071 0.000083 17.461309 37 H 0.000000 0.000000 0.000000 0.000000 -0.030967 -0.000157 38 Br -0.000069 -0.000016 0.000027 0.000005 0.007170 -0.000110 39 H 0.000080 -0.000001 -0.000001 -0.000009 0.005497 0.000003 40 O 0.000001 0.000000 0.000000 0.000000 -0.000510 -0.002623 41 C 0.000000 0.000000 0.000000 0.000000 0.000148 -0.002161 42 H 0.000000 0.000000 0.000000 0.000000 0.000014 -0.000886 43 H 0.000000 0.000000 0.000000 0.000000 -0.000007 -0.001534 44 H 0.000000 0.000000 0.000000 0.000000 0.000009 0.000586 45 H 0.000000 0.000000 0.000000 0.000000 -0.000147 0.000356 37 38 39 40 41 42 1 C -0.001414 0.009123 -0.001568 -0.001063 0.002731 -0.000729 2 C -0.000567 -0.004078 -0.000340 0.000413 -0.000263 0.001032 3 H 0.000053 0.001177 -0.000005 -0.000004 0.000078 -0.000129 4 H -0.000004 -0.000579 0.000000 0.000004 -0.000016 0.000022 5 C 0.000062 -0.001387 0.000720 0.000162 0.000010 0.000059 6 H -0.000027 -0.000835 0.000088 0.000000 -0.000002 0.000000 7 C 0.005259 0.003282 -0.015838 0.000138 -0.000022 0.000028 8 H 0.001259 0.003539 0.003703 0.000086 0.000007 0.000003 9 C -0.010088 0.003016 -0.000296 0.002966 0.000680 -0.000425 10 H -0.006991 0.002816 -0.000211 -0.002168 -0.000269 -0.000318 11 C -0.002953 0.062917 0.034606 0.000613 -0.002326 0.000358 12 C 0.224246 -0.185773 -0.021059 -0.008574 -0.000006 -0.002799 13 H -0.097336 -0.014519 0.032086 0.007750 0.002809 0.002874 14 C 0.030170 0.229067 0.006077 -0.033599 0.001250 -0.003694 15 H -0.032301 -0.154215 0.001874 0.029137 -0.002494 0.004115 16 C 0.036486 0.030620 -0.013575 -0.028759 0.029861 0.007845 17 H -0.007629 -0.035446 0.006622 -0.045442 -0.039883 -0.001895 18 C -0.002558 0.033403 0.000140 0.015562 0.002142 -0.012164 19 H 0.000508 0.007411 0.000001 0.004293 -0.005247 -0.001912 20 H 0.000078 -0.044471 -0.000025 0.001094 0.003018 0.000245 21 C -0.000522 0.022820 -0.000160 -0.003943 -0.002918 -0.005512 22 H -0.000018 0.000062 0.000000 0.000036 -0.000094 -0.000277 23 O -0.020048 -0.094235 0.006693 0.020555 0.006349 -0.005646 24 H -0.023068 -0.049553 0.018981 0.000307 -0.000097 -0.000002 25 H -0.000097 0.020986 0.000073 -0.000086 0.000029 0.000004 26 O 0.000599 -0.001337 -0.001211 0.000179 -0.000043 0.000025 27 C -0.000032 0.002307 -0.014940 -0.000056 -0.000001 -0.000002 28 H 0.000597 0.000463 0.004415 0.000000 0.000000 0.000000 29 H -0.000010 0.000004 -0.000660 -0.000001 0.000000 0.000000 30 H -0.000087 -0.000335 0.003623 0.000002 0.000000 0.000000 31 C 0.000000 -0.000069 0.000080 0.000001 0.000000 0.000000 32 H 0.000000 -0.000016 -0.000001 0.000000 0.000000 0.000000 33 H 0.000000 0.000027 -0.000001 0.000000 0.000000 0.000000 34 H 0.000000 0.000005 -0.000009 0.000000 0.000000 0.000000 35 O -0.030967 0.007170 0.005497 -0.000510 0.000148 0.000014 36 Cl -0.000157 -0.000110 0.000003 -0.002623 -0.002161 -0.000886 37 H 0.730019 0.064115 0.011486 -0.010103 0.000503 -0.000306 38 Br 0.064115 35.449189 -0.002592 -0.001348 -0.000154 -0.000681 39 H 0.011486 -0.002592 0.736814 -0.000157 -0.000066 0.000015 40 O -0.010103 -0.001348 -0.000157 8.247870 0.081031 0.004535 41 C 0.000503 -0.000154 -0.000066 0.081031 5.318411 0.246583 42 H -0.000306 -0.000681 0.000015 0.004535 0.246583 0.645532 43 H 0.000209 0.000171 0.000008 -0.021089 0.389248 0.000216 44 H 0.000124 -0.000020 0.000001 -0.042109 0.391286 -0.010092 45 H 0.004499 0.000460 0.000002 0.125584 -0.041580 -0.006171 43 44 45 1 C 0.000251 0.000080 0.000057 2 C -0.000069 -0.000009 -0.000020 3 H -0.000005 0.000005 0.000000 4 H 0.000000 -0.000001 0.000000 5 C -0.000001 -0.000001 -0.000005 6 H 0.000000 0.000000 0.000000 7 C 0.000001 0.000000 -0.000011 8 H 0.000000 0.000000 0.000000 9 C 0.000184 -0.000011 0.000737 10 H -0.000051 0.000019 0.000156 11 C -0.000017 -0.000006 -0.001391 12 C -0.001144 0.000316 0.008740 13 H 0.000375 0.000251 -0.003780 14 C -0.002178 0.000158 0.026971 15 H 0.001180 -0.000550 -0.002029 16 C -0.003747 0.000566 -0.024261 17 H -0.002901 0.000553 0.010606 18 C -0.000561 -0.000481 -0.002512 19 H 0.003687 0.000366 -0.000393 20 H -0.000619 -0.000052 -0.000105 21 C 0.000254 -0.000187 0.000522 22 H 0.000101 -0.000025 0.000007 23 O -0.000532 -0.000484 -0.002824 24 H 0.000003 -0.000001 0.000023 25 H -0.000021 0.000001 0.000001 26 O -0.000005 -0.000002 -0.000022 27 C 0.000000 0.000000 0.000001 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 -0.000007 0.000009 -0.000147 36 Cl -0.001534 0.000586 0.000356 37 H 0.000209 0.000124 0.004499 38 Br 0.000171 -0.000020 0.000460 39 H 0.000008 0.000001 0.000002 40 O -0.021089 -0.042109 0.125584 41 C 0.389248 0.391286 -0.041580 42 H 0.000216 -0.010092 -0.006171 43 H 0.398870 0.010258 0.009472 44 H 0.010258 0.378864 0.017057 45 H 0.009472 0.017057 0.768293 Mulliken charges: 1 1 C -0.392551 2 C -0.669055 3 H 0.301254 4 H 0.277182 5 C 0.713868 6 H 0.407263 7 C 0.531344 8 H 0.200892 9 C 0.343666 10 H 0.317449 11 C 0.357914 12 C -0.538218 13 H 0.452528 14 C -0.047190 15 H 0.352302 16 C -0.399177 17 H 0.311254 18 C -0.338979 19 H 0.313359 20 H 0.301085 21 C 0.308159 22 H 0.386512 23 O -0.299321 24 H 0.169845 25 H 0.253233 26 O -0.490136 27 C -1.446685 28 H 0.278888 29 H 0.288270 30 H 0.277133 31 C -1.517079 32 H 0.265711 33 H 0.283533 34 H 0.279640 35 O -0.392495 36 Cl -0.421264 37 H 0.137010 38 Br -0.362397 39 H 0.199106 40 O -0.340688 41 C -0.378532 42 H 0.140137 43 H 0.219993 44 H 0.253531 45 H 0.111706 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.139318 2 C -0.090619 5 C 1.121131 7 C 0.732236 9 C 0.661115 11 C 0.527759 12 C 0.051320 14 C 0.305112 16 C -0.087923 18 C 0.275465 21 C 0.694671 23 O -0.299321 26 O -0.490136 27 C -0.602394 31 C -0.688195 35 O -0.193388 36 Cl -0.421264 38 Br -0.362397 40 O -0.228981 41 C 0.235130 Electronic spatial extent (au): = 7562.3336 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9940 Y= -4.8373 Z= 3.1681 Tot= 5.8673 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.2654 YY= -124.2687 ZZ= -120.6190 XY= -3.6319 XZ= -13.9494 YZ= -19.0658 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.7856 YY= -7.2177 ZZ= -3.5680 XY= -3.6319 XZ= -13.9494 YZ= -19.0658 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -111.5208 YYY= -102.2036 ZZZ= -2.4153 XYY= -7.1964 XXY= -9.3305 XXZ= 16.9085 XZZ= -25.4739 YZZ= -35.3937 YYZ= 4.1288 XYZ= 1.6132 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3997.0610 YYYY= -3329.7744 ZZZZ= -1287.8206 XXXY= 5.6790 XXXZ= -224.2513 YYYX= 59.1320 YYYZ= 3.9005 ZZZX= 42.9039 ZZZY= -50.4982 XXYY= -1200.9832 XXZZ= -894.9410 YYZZ= -671.6919 XXYZ= 0.1325 YYXZ= -14.1398 ZZXY= 22.2856 N-N= 2.488232630221D+03 E-N=-1.417956192643D+04 KE= 3.875134633325D+03 1\1\GINC-AX4\FTS\RwB97XD\Gen\C14H25Br1Cl1O4(1+)\RZEPA\04-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,-0.8978030633,1.3568612848,1.0097450688\C,-2.2414359927,1.76793 3126,0.4505827946\H,-2.1274377244,2.1384266979,-0.5686132365\H,-2.5952 683667,2.6011090715,1.061363013\C,-3.322653961,0.6860270703,0.45652192 48\H,-3.2913778422,0.1360719555,1.4030036724\C,-2.4391986446,-1.423932 6997,-0.3622784624\H,-2.1799454251,-1.4963230692,0.6985226774\C,-1.133 2074505,-1.343472089,-1.101620151\H,-1.0380672316,-0.5945697533,-1.874 9981904\C,-0.0007465356,-2.202341921,-0.83625244\C,1.4072936713,-1.725 2401711,-1.0589216081\H,1.4878974237,-1.1945628992,-2.0115234619\C,1.8 687701076,-0.7503805095,0.0248925224\H,2.9144821977,-0.5186220816,-0.1 508413222\C,1.0918939794,0.5539541046,0.0147499061\H,1.2327841934,0.95 54557072,-0.9944013873\C,1.4606227726,1.6127288476,1.040152968\H,2.331 6093272,2.1950829595,0.7549960337\H,1.6427859948,1.1585742598,2.014561 9495\C,0.1837907374,2.4323482395,1.1201452452\H,0.0891478511,3.0124218 495,2.0305755182\O,-0.3016734375,0.3220692481,0.2162052066\H,-0.115197 0007,-2.8561009255,0.0213389353\H,-1.0352369925,0.9578551927,2.0209842 033\O,-3.1570582301,-0.2462196619,-0.6176774298\C,-3.2777265426,-2.636 330011,-0.7456553378\H,-2.7494026224,-3.5666516951,-0.5475298757\H,-4. 1852231647,-2.6135307655,-0.1462670285\H,-3.5430542629,-2.5962997288,- 1.8004322751\C,-4.6998469199,1.2972179459,0.2827239632\H,-5.4589991023 ,0.5170804161,0.2615935866\H,-4.9193962905,1.9765814674,1.105485325\H, -4.7502218418,1.8591391992,-0.6510779408\O,-0.693686185,-2.8391234379, -1.9589938667\Cl,0.1323559175,3.6358854315,-0.2292997025\H,2.073406025 1,-2.5851761944,-1.0946955082\Br,1.8422570789,-1.620184298,1.788872183 1\H,-0.2857154686,-2.5920919161,-2.8000722691\O,3.1916689137,0.7093045 314,-2.5758385937\C,3.6885328259,1.9395267452,-2.0753492664\H,2.827397 2733,2.566226399,-1.8473926514\H,4.2702430748,1.7984154341,-1.16046727 52\H,4.3069024436,2.4564350571,-2.8123900191\H,3.9331884904,0.14716058 76,-2.7987553972\\Version=ES64L-G09RevD.01\State=1-A\HF=-3883.7210833\ RMSD=7.511e-09\RMSF=4.614e-06\Dipole=0.4521139,-1.8841361,-1.2546454\Q uadrupole=7.5302991,-5.1730506,-2.3572485,3.3989128,-11.0385606,13.708 8234\PG=C01 [X(C14H25Br1Cl1O4)]\\@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 61 days 19 hours 54 minutes 35.4 seconds. File lengths (MBytes): RWF= 4568 Int= 0 D2E= 0 Chk= 108 Scr= 2 Normal termination of Gaussian 09 at Sat Jun 4 06:30:20 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 -0.897803063342 1.356861284843 1.009745068808 C -2.241435992711 1.767933126039 0.450582794648 H -2.127437724380 2.138426697938 -0.568613236464 H -2.595268366680 2.601109071508 1.061363013022 C -3.322653961014 0.686027070270 0.456521924823 H -3.291377842244 0.136071955547 1.403003672361 C -2.439198644557 -1.423932699722 -0.362278462448 H -2.179945425056 -1.496323069177 0.698522677364 C -1.133207450483 -1.343472089030 -1.101620150956 H -1.038067231554 -0.594569753316 -1.874998190370 C -0.000746535613 -2.202341920997 -0.836252439977 C 1.407293671323 -1.725240171059 -1.058921608069 H 1.487897423695 -1.194562899153 -2.011523461905 C 1.868770107617 -0.750380509460 0.024892522351 H 2.914482197719 -0.518622081568 -0.150841322248 C 1.091893979431 0.553954104558 0.014749906146 H 1.232784193389 0.955455707205 -0.994401387340 C 1.460622772598 1.612728847624 1.040152967967 H 2.331609327208 2.195082959477 0.754996033682 H 1.642785994774 1.158574259805 2.014561949469 C 0.183790737354 2.432348239470 1.120145245177 H 0.089147851067 3.012421849488 2.030575518205 O -0.301673437453 0.322069248133 0.216205206614 H -0.115197000742 -2.856100925460 0.021338935292 H -1.035236992480 0.957855192679 2.020984203262 O -3.157058230051 -0.246219661946 -0.617677429785 C -3.277726542597 -2.636330011016 -0.745655337827 H -2.749402622379 -3.566651695076 -0.547529875668 H -4.185223164731 -2.613530765471 -0.146267028495 H -3.543054262867 -2.596299728794 -1.800432275118 C -4.699846919857 1.297217945894 0.282723963204 H -5.458999102345 0.517080416142 0.261593586609 H -4.919396290513 1.976581467374 1.105485325030 H -4.750221841794 1.859139199245 -0.651077940751 O -0.693686185020 -2.839123437857 -1.958993866669 Cl 0.132355917488 3.635885431520 -0.229299702519 H 2.073406025132 -2.585176194418 -1.094695508174 Br 1.842257078859 -1.620184298011 1.788872183095 H -0.285715468574 -2.592091916138 -2.800072269084 O 3.191668913655 0.709304531401 -2.575838593709 C 3.688532825882 1.939526745248 -2.075349266379 H 2.827397273272 2.566226398994 -1.847392651399 H 4.270243074752 1.798415434141 -1.160467275187 H 4.306902443634 2.456435057054 -2.812390019101 H 3.933188490375 0.147160587629 -2.798755397155 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 -0.897803 1.356861 1.009745 2 6 0 -2.241436 1.767933 0.450583 3 1 0 -2.127438 2.138427 -0.568613 4 1 0 -2.595268 2.601109 1.061363 5 6 0 -3.322654 0.686027 0.456522 6 1 0 -3.291378 0.136072 1.403004 7 6 0 -2.439199 -1.423933 -0.362278 8 1 0 -2.179945 -1.496323 0.698523 9 6 0 -1.133207 -1.343472 -1.101620 10 1 0 -1.038067 -0.594570 -1.874998 11 6 0 -0.000747 -2.202342 -0.836252 12 6 0 1.407294 -1.725240 -1.058922 13 1 0 1.487897 -1.194563 -2.011523 14 6 0 1.868770 -0.750381 0.024893 15 1 0 2.914482 -0.518622 -0.150841 16 6 0 1.091894 0.553954 0.014750 17 1 0 1.232784 0.955456 -0.994401 18 6 0 1.460623 1.612729 1.040153 19 1 0 2.331609 2.195083 0.754996 20 1 0 1.642786 1.158574 2.014562 21 6 0 0.183791 2.432348 1.120145 22 1 0 0.089148 3.012422 2.030576 23 8 0 -0.301673 0.322069 0.216205 24 1 0 -0.115197 -2.856101 0.021339 25 1 0 -1.035237 0.957855 2.020984 26 8 0 -3.157058 -0.246220 -0.617677 27 6 0 -3.277727 -2.636330 -0.745655 28 1 0 -2.749403 -3.566652 -0.547530 29 1 0 -4.185223 -2.613531 -0.146267 30 1 0 -3.543054 -2.596300 -1.800432 31 6 0 -4.699847 1.297218 0.282724 32 1 0 -5.458999 0.517080 0.261594 33 1 0 -4.919396 1.976581 1.105485 34 1 0 -4.750222 1.859139 -0.651078 35 8 0 -0.693686 -2.839123 -1.958994 36 17 0 0.132356 3.635885 -0.229300 37 1 0 2.073406 -2.585176 -1.094696 38 35 0 1.842257 -1.620184 1.788872 39 1 0 -0.285715 -2.592092 -2.800072 40 8 0 3.191669 0.709305 -2.575839 41 6 0 3.688533 1.939527 -2.075349 42 1 0 2.827397 2.566226 -1.847393 43 1 0 4.270243 1.798415 -1.160467 44 1 0 4.306902 2.456435 -2.812390 45 1 0 3.933188 0.147161 -2.798755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512280 0.000000 3 H 2.148037 1.090423 0.000000 4 H 2.105280 1.091985 1.757772 0.000000 5 C 2.576039 1.529571 2.142174 2.135992 0.000000 6 H 2.715544 2.161586 3.041620 2.584124 1.095106 7 C 3.462826 3.299676 3.581923 4.272245 2.429580 8 H 3.143471 3.274236 3.849649 4.134380 2.475278 9 C 3.435852 3.649431 3.660083 4.730311 3.367544 10 H 3.485613 3.526733 3.219105 4.610798 3.506458 11 C 4.108570 4.737058 4.841148 5.779760 4.587920 12 C 4.369462 5.272010 5.259529 6.263658 5.521158 13 H 4.618376 5.361556 5.124593 6.365689 5.724445 14 C 3.614461 4.839102 4.966602 5.677534 5.403744 15 H 4.404307 5.672172 5.714490 6.446667 6.381374 16 C 2.365073 3.574183 3.635239 4.345274 4.438563 17 H 2.952479 3.849455 3.587730 4.646324 4.788506 18 C 2.372460 3.751922 3.967199 4.174638 4.907050 19 H 3.346135 4.603028 4.651693 4.953064 5.859781 20 H 2.739264 4.231374 4.674130 4.577183 5.225551 21 C 1.529283 2.602208 2.877511 2.784799 3.973058 22 H 2.181066 3.078433 3.526032 2.883512 4.419293 23 O 1.433831 2.430665 2.692306 3.341989 3.052301 24 H 4.397553 5.107527 5.416868 6.083876 4.798316 25 H 1.095764 2.139463 3.048388 2.460661 2.784548 26 O 3.212881 2.456900 2.597896 3.352919 1.431925 27 C 4.969008 4.680002 4.914551 5.582278 3.533455 28 H 5.485846 5.450876 5.738920 6.376015 4.407041 29 H 5.282756 4.830296 5.195571 5.583798 3.463302 30 H 5.524666 5.080139 5.093033 6.008430 3.989497 31 C 3.871389 2.508692 2.837199 2.595315 1.516714 32 H 4.697816 3.457320 3.797013 3.630945 2.151862 33 H 4.070188 2.764761 3.259422 2.406980 2.153200 34 H 4.225133 2.741529 2.638901 2.850754 2.154279 35 O 5.144061 5.424625 5.363283 6.506512 5.017258 36 Cl 2.791131 3.096187 2.732066 3.190064 4.594465 37 H 5.366229 6.321021 6.343207 7.303606 6.498039 38 Br 4.120409 5.472377 5.953434 6.167675 5.811202 39 H 5.521195 5.779396 5.545192 6.871248 5.529418 40 O 5.477182 6.308609 5.862102 7.092024 7.185552 41 C 5.558038 6.447814 6.011267 7.054276 7.558993 42 H 4.847981 5.622369 5.135044 6.153648 6.831274 43 H 5.622588 6.708083 6.433989 7.260585 7.842458 44 H 6.550324 7.348589 6.821759 7.916240 8.487064 45 H 6.269492 7.163176 6.757948 7.971394 7.970850 6 7 8 9 10 6 H 0.000000 7 C 2.505204 0.000000 8 H 2.096733 1.094418 0.000000 9 C 3.622139 1.502902 2.087951 0.000000 10 H 4.044322 2.222461 2.956358 1.080750 0.000000 11 C 4.616352 2.603194 2.757337 1.445872 2.177145 12 C 5.621661 3.920663 4.001162 2.569380 2.814993 13 H 6.022546 4.265525 4.570392 2.778541 2.599832 14 C 5.414066 4.377461 4.171607 3.260776 3.476142 15 H 6.430844 5.433801 5.256473 4.238885 4.312903 16 C 4.616811 4.064825 3.921239 3.130109 3.070340 17 H 5.185266 4.420919 4.530335 3.300679 2.887005 18 C 4.989357 5.137775 4.799651 4.478200 4.428739 19 H 6.023074 6.091485 5.829562 5.288984 5.104288 20 H 5.075972 5.383429 4.836705 4.865898 5.038766 21 C 4.174888 4.893726 4.604288 4.574663 4.430130 22 H 4.482766 5.639107 5.220338 5.502601 5.434566 23 O 3.222021 2.819961 2.658399 2.280820 2.399090 24 H 4.577141 2.756674 2.563349 2.141361 3.092298 25 H 2.479395 3.650200 3.013678 3.880253 4.193890 26 O 2.060908 1.402697 2.061526 2.352474 2.488438 27 C 3.507582 1.523159 2.142519 2.529260 3.234235 28 H 4.220010 2.172968 2.482577 2.803860 3.677514 29 H 3.280170 2.123772 2.446009 3.441010 4.119382 30 H 4.217961 2.158988 3.051686 2.804510 3.207404 31 C 2.141745 3.596000 3.785058 4.648717 4.652231 32 H 2.479227 3.643617 3.872582 4.902293 5.034424 33 H 2.475164 4.457489 4.441990 5.498118 5.528003 34 H 3.052284 4.025269 4.436989 4.852061 4.615058 35 O 5.186793 2.756643 3.327833 1.779113 2.272372 36 Cl 5.160917 5.677353 5.705011 5.211199 4.687746 37 H 6.513417 4.716834 4.742598 3.438640 3.775268 38 Br 5.439443 4.795501 4.169211 4.157512 4.772012 39 H 5.843178 3.456143 4.126619 2.272011 2.326347 40 O 7.628216 6.415389 6.666369 5.009168 4.481287 41 C 8.004408 7.196983 7.344281 5.914001 5.366799 42 H 7.342352 6.772294 6.932494 5.615007 4.993317 43 H 8.155543 7.485803 7.477705 6.250776 5.866438 44 H 8.993747 8.159055 8.368393 6.852797 6.225434 45 H 8.357587 7.000862 7.232040 5.547127 5.110467 11 12 13 14 15 11 C 0.000000 12 C 1.503258 0.000000 13 H 2.147776 1.093419 0.000000 14 C 2.518900 1.529041 2.118809 0.000000 15 H 3.435587 2.133578 2.440118 1.085407 0.000000 16 C 3.084678 2.539089 2.705534 1.518199 2.121242 17 H 3.393861 2.687145 2.392112 2.086460 2.390106 18 C 4.495694 3.943475 4.146608 2.604155 2.841625 19 H 5.225830 4.417419 4.455915 3.069695 2.919671 20 H 4.703626 4.221154 4.665898 2.766579 3.019796 21 C 5.034074 4.850859 4.966138 3.764106 4.216670 22 H 5.951516 5.807576 5.999482 4.620444 5.020893 23 O 2.751522 2.956010 3.235044 2.428492 3.344420 24 H 1.084418 2.182610 3.076223 2.893129 3.830458 25 H 4.384155 4.759283 5.221133 3.916083 4.743110 26 O 3.719744 4.818247 4.941434 5.091760 6.095551 27 C 3.306834 4.783057 5.137342 5.535068 6.571297 28 H 3.082177 4.574980 5.071962 5.439354 6.444179 29 H 4.260869 5.735699 6.138155 6.336518 7.402329 30 H 3.692261 5.080800 5.226844 6.002256 6.981237 31 C 5.964945 6.944957 7.054128 6.885192 7.839851 32 H 6.196212 7.342870 7.507074 7.440342 8.447365 33 H 6.739945 7.642980 7.799058 7.394809 8.317094 34 H 6.251994 7.136463 7.077432 7.146858 8.040626 35 O 1.464993 2.542633 2.732516 3.855494 4.655429 36 Cl 5.871201 5.572738 5.324194 4.724307 5.000631 37 H 2.124962 1.088336 1.765559 2.159127 2.422585 38 Br 3.259885 2.882735 3.840538 1.966948 2.474994 39 H 2.022301 2.578627 2.391777 4.001766 4.643163 40 O 4.657828 3.378171 2.616486 3.262598 2.732261 41 C 5.683416 4.434827 3.830064 3.867577 3.216424 42 H 5.635605 4.588580 3.995589 3.927378 3.521670 43 H 5.861103 4.541249 4.174166 3.697095 2.868117 44 H 6.645688 5.382266 4.681662 4.927304 4.227723 45 H 4.984719 3.593473 2.898173 3.611148 2.914186 16 17 18 19 20 16 C 0.000000 17 H 1.095189 0.000000 18 C 1.519347 2.150193 0.000000 19 H 2.185901 2.409250 1.085849 0.000000 20 H 2.160624 3.043554 1.090373 1.770687 0.000000 21 C 2.361126 2.784404 1.519367 2.191519 2.133342 22 H 3.333634 3.832688 2.195682 2.706248 2.418842 23 O 1.427020 2.054582 2.334605 3.276073 2.777544 24 H 3.617401 4.168542 4.846816 5.660351 4.814671 25 H 2.951745 3.773126 2.760472 3.803829 2.685542 26 O 4.369650 4.566909 5.246625 6.161953 5.651605 27 C 5.463489 5.771266 6.610262 7.553751 6.799378 28 H 5.661370 6.042099 6.860833 7.791716 6.941426 29 H 6.156854 6.543073 7.151534 8.148874 7.270739 30 H 5.890817 6.006104 7.128929 7.999952 7.452932 31 C 5.845384 6.078155 6.214872 7.104265 6.576281 32 H 6.555646 6.822731 7.048955 7.984530 7.343008 33 H 6.272893 6.580391 6.390720 7.262759 6.675162 34 H 6.023052 6.060600 6.441706 7.227879 6.961823 35 O 4.312417 4.363549 5.784023 6.470038 6.101626 36 Cl 3.237063 2.996836 2.732941 2.807395 3.667886 37 H 3.471077 3.640437 4.749262 5.132144 4.885548 38 Br 2.904726 3.840832 3.340352 3.983043 2.795036 39 H 4.440567 4.260444 5.956303 6.511985 6.400572 40 O 3.338314 2.529578 4.109512 3.747226 4.865456 41 C 3.609828 2.857892 3.844052 3.149191 4.639218 42 H 3.244809 2.421769 3.333939 2.675066 4.277789 43 H 3.609948 3.156630 3.573678 2.754024 4.170580 44 H 4.684916 3.874045 4.863665 4.086114 5.664047 45 H 4.019235 3.346822 4.795695 4.403202 5.425581 21 22 23 24 25 21 C 0.000000 22 H 1.083663 0.000000 23 O 2.346500 3.268437 0.000000 24 H 5.409664 6.206315 3.189594 0.000000 25 H 2.114632 2.342131 2.049284 4.403557 0.000000 26 O 4.621258 5.307527 3.028454 4.058663 3.593669 27 C 6.415202 7.138046 4.305136 3.261621 5.059765 28 H 6.882788 7.614999 4.657985 2.787029 5.477845 29 H 6.793598 7.393256 4.881710 4.080692 5.232035 30 H 6.906985 7.702420 4.805232 3.890572 5.790025 31 C 5.083278 5.378790 4.505471 6.191720 4.070145 32 H 6.020502 6.335453 5.161211 6.323946 4.781151 33 H 5.123520 5.197526 4.985137 6.900038 4.118572 34 H 5.273545 5.651621 4.785849 6.645983 4.664048 35 O 6.167615 7.125312 3.857240 2.063166 5.511255 36 Cl 1.808908 2.344698 3.371681 6.501537 3.687668 37 H 5.801010 6.711014 3.976373 2.471622 5.650150 38 Br 4.429529 4.959118 3.292730 2.912609 3.870418 39 H 6.390113 7.408526 4.194105 2.838862 6.033779 40 O 5.067199 6.012407 4.488753 5.512967 6.249743 41 C 4.768362 5.564647 4.877411 6.470124 6.329110 42 H 3.976539 4.768201 4.368725 6.446135 5.698345 43 H 4.722516 5.397974 4.997724 6.503328 6.243100 44 H 5.697847 6.446153 5.913280 7.470477 7.358376 45 H 5.885393 6.805058 5.201407 5.775979 6.969388 26 27 28 29 30 26 O 0.000000 27 C 2.396574 0.000000 28 H 3.346098 1.088062 0.000000 29 H 2.623645 1.087813 1.769472 0.000000 30 H 2.659094 1.088373 1.772352 1.774525 0.000000 31 C 2.360745 4.307295 5.305731 3.967723 4.564777 32 H 2.579666 3.964404 4.967239 3.404347 4.197134 33 H 3.319032 5.234573 6.178088 4.814044 5.590163 34 H 2.640421 4.731430 5.783875 4.536390 4.757016 35 O 3.819749 2.861919 2.597595 3.940520 2.864089 36 Cl 5.103119 7.157931 7.764171 7.596288 7.403866 37 H 5.749437 5.362748 4.951986 6.330147 5.660637 38 Br 5.715979 5.802639 5.507345 6.407965 6.545035 39 H 4.302392 3.629699 3.477566 4.716917 3.407280 40 O 6.712210 7.509722 7.595668 8.447638 7.542199 41 C 7.332422 8.440102 8.608092 9.297727 8.540793 42 H 6.725753 8.096478 8.390622 8.882599 8.199789 43 H 7.722691 8.764182 8.856357 9.591078 8.987252 44 H 8.236007 9.366656 9.549796 10.243484 9.390208 45 H 7.428556 7.997521 7.969783 8.975841 8.026047 31 32 33 34 35 31 C 0.000000 32 H 1.088748 0.000000 33 H 1.089345 1.770160 0.000000 34 H 1.090999 1.771004 1.768595 0.000000 35 O 6.179316 6.237253 7.102019 6.343485 0.000000 36 Cl 5.392747 6.421150 5.482257 5.212896 6.752772 37 H 7.927624 8.258368 8.634218 8.155405 2.910034 38 Br 7.319757 7.759434 7.689194 7.843458 4.686504 39 H 6.641906 6.767837 7.589279 6.660589 0.966891 40 O 8.413860 9.106153 8.997084 8.252300 5.297907 41 C 8.737161 9.547879 9.176902 8.558481 6.484819 42 H 7.925098 8.792678 8.311437 7.703989 6.451999 43 H 9.099259 9.915757 9.466560 9.035040 6.839957 44 H 9.594011 10.420331 10.035168 9.330570 7.333288 45 H 9.238368 9.885128 9.846732 9.107415 5.570553 36 37 38 39 40 36 Cl 0.000000 37 H 6.574055 0.000000 38 Br 5.884135 3.049525 0.000000 39 H 6.750656 2.910981 5.150853 0.000000 40 O 4.840508 3.781256 5.128170 4.800177 0.000000 41 C 4.351083 4.903392 5.568885 6.070868 1.418030 42 H 3.320488 5.260419 5.631959 6.099780 2.027680 43 H 4.622281 4.903702 5.126455 6.536178 2.086327 44 H 5.048792 5.775537 6.623059 6.824948 2.086185 45 H 5.763647 3.718639 5.342455 5.030175 0.956843 41 42 43 44 45 41 C 0.000000 42 H 1.089161 0.000000 43 H 1.093302 1.772908 0.000000 44 H 1.092156 1.769805 1.778534 0.000000 45 H 1.948268 2.824844 2.350369 2.339358 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 0.844732 1.383182 -1.004357 2 6 0 2.164461 1.846251 -0.429140 3 1 0 2.024166 2.209861 0.589254 4 1 0 2.491808 2.694073 -1.034511 5 6 0 3.287881 0.808228 -0.424333 6 1 0 3.289337 0.259373 -1.371968 7 6 0 2.479805 -1.336853 0.380962 8 1 0 2.235779 -1.417361 -0.682861 9 6 0 1.163283 -1.309901 1.105362 10 1 0 1.029578 -0.566936 1.878761 11 6 0 0.069010 -2.212604 0.825650 12 6 0 -1.359356 -1.792344 1.032856 13 1 0 -1.471899 -1.267214 1.985295 14 6 0 -1.846852 -0.834431 -0.054671 15 1 0 -2.902900 -0.644810 0.109387 16 6 0 -1.122673 0.499753 -0.033562 17 1 0 -1.290955 0.893297 0.974528 18 6 0 -1.521508 1.545086 -1.061484 19 1 0 -2.418185 2.091755 -0.785454 20 1 0 -1.674303 1.086010 -2.038631 21 6 0 -0.277479 2.415010 -1.125510 22 1 0 -0.195600 3.000224 -2.033886 23 8 0 0.281231 0.323896 -0.219340 24 1 0 0.219184 -2.859563 -0.031588 25 1 0 1.009486 0.991998 -2.014570 26 8 0 3.147256 -0.132032 0.646436 27 6 0 3.361488 -2.515703 0.772065 28 1 0 2.872910 -3.465905 0.566427 29 1 0 4.274149 -2.455613 0.183189 30 1 0 3.612941 -2.467276 1.829885 31 6 0 4.637580 1.473370 -0.233756 32 1 0 5.426890 0.724008 -0.205114 33 1 0 4.839304 2.162586 -1.052878 34 1 0 4.654874 2.034966 0.701438 35 8 0 0.773869 -2.823578 1.955291 36 17 0 -0.289413 3.616918 0.226312 37 1 0 -1.991079 -2.678168 1.059627 38 35 0 -1.765583 -1.698933 -1.819584 39 1 0 0.346804 -2.594668 2.792006 40 8 0 -3.256436 0.566226 2.532949 41 6 0 -3.796119 1.776716 2.028698 42 1 0 -2.958060 2.437634 1.811637 43 1 0 -4.361258 1.614419 1.106968 44 1 0 -4.442955 2.267128 2.759384 45 1 0 -3.977493 -0.025419 2.746447 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2519579 0.2095629 0.1596434 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 2488.2770820368 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 = 2488.2326302209 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= 1.10D-06 NBF= 1211 NBsUse= 1205 1.00D-06 EigRej= 9.62D-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= 25282227. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2892. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 2895 2786. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2892. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2895 2786. Error on total polarization charges = 0.01631 SCF Done: E(RwB97XD) = -3883.72108331 A.U. after 2 cycles NFock= 2 Conv=0.12D-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 0.11592503D+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= 8.62D+01 1.64D+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= 7.39D+00 2.70D-01. 135 vectors produced by pass 2 Test12= 1.06D-13 1.00D-09 XBig12= 2.61D-01 4.99D-02. 135 vectors produced by pass 3 Test12= 1.06D-13 1.00D-09 XBig12= 4.05D-03 8.15D-03. 135 vectors produced by pass 4 Test12= 1.06D-13 1.00D-09 XBig12= 4.87D-05 7.06D-04. 135 vectors produced by pass 5 Test12= 1.06D-13 1.00D-09 XBig12= 4.20D-07 4.37D-05. 135 vectors produced by pass 6 Test12= 1.06D-13 1.00D-09 XBig12= 3.30D-09 4.14D-06. 62 vectors produced by pass 7 Test12= 1.06D-13 1.00D-09 XBig12= 2.32D-11 3.11D-07. 3 vectors produced by pass 8 Test12= 1.06D-13 1.00D-09 XBig12= 1.50D-13 2.20D-08. 3 vectors produced by pass 9 Test12= 1.06D-13 1.00D-09 XBig12= 9.97D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 1013 with 138 vectors. Isotropic polarizability for W= 0.000000 281.39 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 -- -483.13930-101.69854 -62.68628 -56.47758 -56.47412 Alpha occ. eigenvalues -- -56.47408 -19.37068 -19.29361 -19.27662 -19.26326 Alpha occ. eigenvalues -- -10.42585 -10.40397 -10.38105 -10.37409 -10.37050 Alpha occ. eigenvalues -- -10.36855 -10.36682 -10.35419 -10.33181 -10.32811 Alpha occ. eigenvalues -- -10.31036 -10.29565 -10.29455 -10.27829 -9.58425 Alpha occ. eigenvalues -- -8.82617 -7.33037 -7.32220 -7.32215 -6.64737 Alpha occ. eigenvalues -- -6.63643 -6.63629 -2.75122 -2.74811 -2.74800 Alpha occ. eigenvalues -- -2.73915 -2.73915 -1.24369 -1.18741 -1.16741 Alpha occ. eigenvalues -- -1.13567 -0.98445 -0.97612 -0.94908 -0.92273 Alpha occ. eigenvalues -- -0.88653 -0.88218 -0.85914 -0.84782 -0.81191 Alpha occ. eigenvalues -- -0.78842 -0.78051 -0.74826 -0.72841 -0.71510 Alpha occ. eigenvalues -- -0.70697 -0.67816 -0.66207 -0.64288 -0.63253 Alpha occ. eigenvalues -- -0.61971 -0.61393 -0.60752 -0.59075 -0.57558 Alpha occ. eigenvalues -- -0.56259 -0.55740 -0.54718 -0.54396 -0.53633 Alpha occ. eigenvalues -- -0.53553 -0.52937 -0.52429 -0.50834 -0.50295 Alpha occ. eigenvalues -- -0.50065 -0.49808 -0.48819 -0.48124 -0.47610 Alpha occ. eigenvalues -- -0.47264 -0.46611 -0.46190 -0.44927 -0.44299 Alpha occ. eigenvalues -- -0.44040 -0.43643 -0.43447 -0.42297 -0.39744 Alpha occ. eigenvalues -- -0.39405 -0.38246 -0.38156 -0.37567 -0.37043 Alpha occ. eigenvalues -- -0.36710 Alpha virt. eigenvalues -- -0.00688 0.03515 0.04974 0.05216 0.05483 Alpha virt. eigenvalues -- 0.06175 0.06582 0.07188 0.07381 0.07748 Alpha virt. eigenvalues -- 0.07928 0.08540 0.09267 0.09483 0.10115 Alpha virt. eigenvalues -- 0.10260 0.10682 0.10761 0.11395 0.11913 Alpha virt. eigenvalues -- 0.11964 0.12351 0.12507 0.13072 0.13364 Alpha virt. eigenvalues -- 0.13457 0.13765 0.14580 0.14702 0.15154 Alpha virt. eigenvalues -- 0.15387 0.15731 0.16058 0.16126 0.16897 Alpha virt. eigenvalues -- 0.17066 0.17401 0.17704 0.18210 0.18491 Alpha virt. eigenvalues -- 0.18710 0.18822 0.19474 0.19654 0.20051 Alpha virt. eigenvalues -- 0.20400 0.20724 0.21041 0.21380 0.21799 Alpha virt. eigenvalues -- 0.22117 0.22338 0.22759 0.22927 0.23285 Alpha virt. eigenvalues -- 0.23452 0.23706 0.23974 0.24261 0.24568 Alpha virt. eigenvalues -- 0.24760 0.24938 0.25123 0.25537 0.26021 Alpha virt. eigenvalues -- 0.26054 0.26205 0.26442 0.26875 0.26993 Alpha virt. eigenvalues -- 0.27312 0.27357 0.27865 0.28072 0.28167 Alpha virt. eigenvalues -- 0.28583 0.28780 0.28811 0.29133 0.29444 Alpha virt. eigenvalues -- 0.29585 0.30049 0.30365 0.30423 0.30908 Alpha virt. eigenvalues -- 0.31040 0.31171 0.31448 0.31854 0.31904 Alpha virt. eigenvalues -- 0.32000 0.32177 0.32342 0.32462 0.32830 Alpha virt. eigenvalues -- 0.32959 0.33473 0.33646 0.34017 0.34115 Alpha virt. eigenvalues -- 0.34272 0.34782 0.34945 0.35292 0.35400 Alpha virt. eigenvalues -- 0.35722 0.35768 0.36072 0.36525 0.36718 Alpha virt. eigenvalues -- 0.36880 0.37260 0.37301 0.37743 0.37890 Alpha virt. eigenvalues -- 0.37969 0.38345 0.38475 0.38899 0.39079 Alpha virt. eigenvalues -- 0.39329 0.39609 0.39854 0.40124 0.40540 Alpha virt. eigenvalues -- 0.40832 0.41211 0.41359 0.41680 0.41818 Alpha virt. eigenvalues -- 0.42170 0.42341 0.42692 0.42977 0.43158 Alpha virt. eigenvalues -- 0.43534 0.43590 0.43754 0.44155 0.44371 Alpha virt. eigenvalues -- 0.44705 0.44937 0.45037 0.45157 0.45465 Alpha virt. eigenvalues -- 0.45829 0.46237 0.46482 0.46667 0.46845 Alpha virt. eigenvalues -- 0.46972 0.47213 0.47673 0.47882 0.48088 Alpha virt. eigenvalues -- 0.48362 0.48997 0.49301 0.49575 0.49692 Alpha virt. eigenvalues -- 0.49828 0.50133 0.50717 0.50905 0.51043 Alpha virt. eigenvalues -- 0.51275 0.51456 0.51512 0.51889 0.52151 Alpha virt. eigenvalues -- 0.52494 0.52889 0.53454 0.53515 0.53679 Alpha virt. eigenvalues -- 0.53801 0.54004 0.54267 0.54829 0.55126 Alpha virt. eigenvalues -- 0.55295 0.55573 0.55858 0.55939 0.56436 Alpha virt. eigenvalues -- 0.56526 0.56805 0.57210 0.57407 0.58124 Alpha virt. eigenvalues -- 0.58184 0.58335 0.58563 0.58917 0.59606 Alpha virt. eigenvalues -- 0.59619 0.60220 0.60546 0.60715 0.60835 Alpha virt. eigenvalues -- 0.61087 0.61775 0.62104 0.62217 0.62411 Alpha virt. eigenvalues -- 0.62700 0.62971 0.63527 0.63569 0.63867 Alpha virt. eigenvalues -- 0.63992 0.64424 0.64831 0.65245 0.65441 Alpha virt. eigenvalues -- 0.65685 0.65959 0.66363 0.66629 0.66765 Alpha virt. eigenvalues -- 0.66945 0.67484 0.67947 0.68013 0.68151 Alpha virt. eigenvalues -- 0.68473 0.68670 0.69059 0.69366 0.69680 Alpha virt. eigenvalues -- 0.69789 0.70423 0.70532 0.70731 0.70944 Alpha virt. eigenvalues -- 0.71405 0.71891 0.72364 0.72486 0.72677 Alpha virt. eigenvalues -- 0.72953 0.73034 0.73395 0.73697 0.74109 Alpha virt. eigenvalues -- 0.74314 0.74633 0.75135 0.75402 0.75572 Alpha virt. eigenvalues -- 0.75806 0.76105 0.76543 0.76726 0.76821 Alpha virt. eigenvalues -- 0.77325 0.77592 0.77749 0.78069 0.78344 Alpha virt. eigenvalues -- 0.78591 0.79067 0.79301 0.79650 0.79872 Alpha virt. eigenvalues -- 0.80228 0.80493 0.80700 0.80773 0.81035 Alpha virt. eigenvalues -- 0.81583 0.81633 0.81947 0.82196 0.82716 Alpha virt. eigenvalues -- 0.82973 0.83471 0.83748 0.83986 0.84167 Alpha virt. eigenvalues -- 0.84631 0.84925 0.85178 0.85395 0.85814 Alpha virt. eigenvalues -- 0.86010 0.86388 0.86595 0.86937 0.87336 Alpha virt. eigenvalues -- 0.88047 0.88583 0.88776 0.89136 0.89255 Alpha virt. eigenvalues -- 0.89362 0.89941 0.90516 0.90722 0.90858 Alpha virt. eigenvalues -- 0.91348 0.91726 0.91947 0.92542 0.92603 Alpha virt. eigenvalues -- 0.92980 0.93432 0.93843 0.94268 0.94424 Alpha virt. eigenvalues -- 0.94841 0.95277 0.95523 0.95883 0.96302 Alpha virt. eigenvalues -- 0.96914 0.97379 0.97511 0.98086 0.98384 Alpha virt. eigenvalues -- 0.98730 0.99082 0.99344 1.00422 1.00671 Alpha virt. eigenvalues -- 1.01040 1.01957 1.02213 1.02333 1.02812 Alpha virt. eigenvalues -- 1.03704 1.03744 1.04347 1.04845 1.05913 Alpha virt. eigenvalues -- 1.06120 1.06601 1.07285 1.07592 1.07820 Alpha virt. eigenvalues -- 1.08220 1.09150 1.09173 1.09519 1.10398 Alpha virt. eigenvalues -- 1.11078 1.11619 1.12272 1.12778 1.13061 Alpha virt. eigenvalues -- 1.13523 1.13716 1.15092 1.15371 1.15639 Alpha virt. eigenvalues -- 1.16060 1.16687 1.17690 1.18367 1.19196 Alpha virt. eigenvalues -- 1.19584 1.20065 1.20202 1.21187 1.21402 Alpha virt. eigenvalues -- 1.21513 1.21809 1.22680 1.23081 1.23665 Alpha virt. eigenvalues -- 1.24317 1.24376 1.25356 1.25714 1.25931 Alpha virt. eigenvalues -- 1.26934 1.27033 1.27686 1.27989 1.29118 Alpha virt. eigenvalues -- 1.29228 1.30175 1.30283 1.30800 1.31378 Alpha virt. eigenvalues -- 1.31656 1.32088 1.32547 1.33222 1.33709 Alpha virt. eigenvalues -- 1.34354 1.34830 1.35057 1.35915 1.36313 Alpha virt. eigenvalues -- 1.36810 1.36881 1.37090 1.38006 1.38534 Alpha virt. eigenvalues -- 1.39155 1.39579 1.39748 1.40344 1.40760 Alpha virt. eigenvalues -- 1.41120 1.41323 1.42399 1.42932 1.43166 Alpha virt. eigenvalues -- 1.43399 1.43688 1.44583 1.44767 1.45574 Alpha virt. eigenvalues -- 1.45856 1.46476 1.46847 1.47229 1.48150 Alpha virt. eigenvalues -- 1.48487 1.48777 1.49517 1.49769 1.49825 Alpha virt. eigenvalues -- 1.50318 1.50734 1.51130 1.51656 1.52023 Alpha virt. eigenvalues -- 1.53272 1.53543 1.53779 1.54435 1.54648 Alpha virt. eigenvalues -- 1.55269 1.55599 1.56044 1.56466 1.56982 Alpha virt. eigenvalues -- 1.57578 1.58286 1.59113 1.59527 1.60228 Alpha virt. eigenvalues -- 1.60298 1.60904 1.61158 1.61950 1.62004 Alpha virt. eigenvalues -- 1.62424 1.62662 1.63655 1.64116 1.64385 Alpha virt. eigenvalues -- 1.64722 1.65910 1.66193 1.66860 1.67230 Alpha virt. eigenvalues -- 1.67391 1.68030 1.68639 1.68991 1.69824 Alpha virt. eigenvalues -- 1.70057 1.70974 1.71040 1.71814 1.72611 Alpha virt. eigenvalues -- 1.72907 1.73191 1.73455 1.74165 1.74669 Alpha virt. eigenvalues -- 1.74902 1.75668 1.75943 1.76152 1.76669 Alpha virt. eigenvalues -- 1.77460 1.77788 1.78114 1.79063 1.79655 Alpha virt. eigenvalues -- 1.79820 1.80322 1.80665 1.80888 1.81532 Alpha virt. eigenvalues -- 1.82062 1.82514 1.82688 1.83404 1.84316 Alpha virt. eigenvalues -- 1.84847 1.85541 1.85762 1.87166 1.87512 Alpha virt. eigenvalues -- 1.87791 1.88186 1.89449 1.89700 1.90141 Alpha virt. eigenvalues -- 1.90595 1.91783 1.92869 1.93026 1.93370 Alpha virt. eigenvalues -- 1.93814 1.94758 1.94841 1.95929 1.96207 Alpha virt. eigenvalues -- 1.97327 1.97444 1.99069 1.99255 2.00292 Alpha virt. eigenvalues -- 2.01496 2.01703 2.02561 2.03425 2.04717 Alpha virt. eigenvalues -- 2.05362 2.06239 2.07232 2.08023 2.08606 Alpha virt. eigenvalues -- 2.09636 2.09789 2.10578 2.11563 2.11761 Alpha virt. eigenvalues -- 2.12818 2.14321 2.14685 2.15014 2.16282 Alpha virt. eigenvalues -- 2.16466 2.16993 2.17565 2.18483 2.19407 Alpha virt. eigenvalues -- 2.19540 2.20272 2.21838 2.22897 2.23620 Alpha virt. eigenvalues -- 2.24657 2.25140 2.26098 2.26599 2.27129 Alpha virt. eigenvalues -- 2.27919 2.28407 2.29110 2.29932 2.30767 Alpha virt. eigenvalues -- 2.32362 2.32491 2.33601 2.33940 2.35033 Alpha virt. eigenvalues -- 2.35304 2.36338 2.37179 2.38013 2.38847 Alpha virt. eigenvalues -- 2.40640 2.41820 2.42642 2.42974 2.43762 Alpha virt. eigenvalues -- 2.44693 2.45560 2.46347 2.46896 2.47190 Alpha virt. eigenvalues -- 2.49182 2.50450 2.50741 2.52093 2.53510 Alpha virt. eigenvalues -- 2.54094 2.55919 2.56627 2.56776 2.57857 Alpha virt. eigenvalues -- 2.58514 2.59573 2.61048 2.62106 2.63838 Alpha virt. eigenvalues -- 2.65207 2.66341 2.66571 2.68219 2.68962 Alpha virt. eigenvalues -- 2.70193 2.71284 2.71979 2.73300 2.74462 Alpha virt. eigenvalues -- 2.74972 2.75713 2.76996 2.77511 2.78235 Alpha virt. eigenvalues -- 2.79143 2.79760 2.81461 2.81646 2.83429 Alpha virt. eigenvalues -- 2.84644 2.85514 2.86828 2.88094 2.88356 Alpha virt. eigenvalues -- 2.89238 2.89738 2.90284 2.90452 2.91394 Alpha virt. eigenvalues -- 2.92581 2.94488 2.94688 2.95388 2.96031 Alpha virt. eigenvalues -- 2.96480 2.96659 2.96923 2.98327 2.98785 Alpha virt. eigenvalues -- 2.99200 2.99418 3.00218 3.00677 3.01696 Alpha virt. eigenvalues -- 3.01837 3.02998 3.04008 3.04733 3.05734 Alpha virt. eigenvalues -- 3.06615 3.07230 3.07833 3.08463 3.09131 Alpha virt. eigenvalues -- 3.09834 3.10972 3.11325 3.11651 3.11963 Alpha virt. eigenvalues -- 3.12890 3.13313 3.13711 3.14381 3.14545 Alpha virt. eigenvalues -- 3.15708 3.15977 3.16280 3.16800 3.18421 Alpha virt. eigenvalues -- 3.19141 3.19566 3.20225 3.21099 3.21609 Alpha virt. eigenvalues -- 3.22591 3.22978 3.23943 3.24093 3.24658 Alpha virt. eigenvalues -- 3.25669 3.26161 3.26386 3.27076 3.27395 Alpha virt. eigenvalues -- 3.28025 3.29053 3.29659 3.30120 3.31201 Alpha virt. eigenvalues -- 3.31836 3.32342 3.33140 3.33801 3.34116 Alpha virt. eigenvalues -- 3.34636 3.34846 3.35422 3.36687 3.37191 Alpha virt. eigenvalues -- 3.38141 3.39015 3.39656 3.39964 3.40364 Alpha virt. eigenvalues -- 3.41174 3.41374 3.41767 3.42423 3.43272 Alpha virt. eigenvalues -- 3.43580 3.44366 3.44632 3.45626 3.46178 Alpha virt. eigenvalues -- 3.46953 3.47611 3.48338 3.48956 3.49407 Alpha virt. eigenvalues -- 3.49960 3.50242 3.50989 3.51601 3.51866 Alpha virt. eigenvalues -- 3.52007 3.52384 3.53649 3.53985 3.54953 Alpha virt. eigenvalues -- 3.55345 3.55681 3.56654 3.57361 3.57846 Alpha virt. eigenvalues -- 3.58408 3.59031 3.59310 3.60480 3.61150 Alpha virt. eigenvalues -- 3.61942 3.62214 3.62515 3.63163 3.63441 Alpha virt. eigenvalues -- 3.63784 3.64019 3.64913 3.65465 3.65973 Alpha virt. eigenvalues -- 3.66540 3.66996 3.67424 3.68345 3.68856 Alpha virt. eigenvalues -- 3.69183 3.69399 3.70038 3.70553 3.71927 Alpha virt. eigenvalues -- 3.72391 3.73199 3.73586 3.75057 3.75264 Alpha virt. eigenvalues -- 3.76012 3.76594 3.77000 3.77919 3.78797 Alpha virt. eigenvalues -- 3.79188 3.79847 3.80490 3.81011 3.81825 Alpha virt. eigenvalues -- 3.82612 3.83091 3.83629 3.83897 3.84587 Alpha virt. eigenvalues -- 3.84836 3.85641 3.87164 3.88078 3.88654 Alpha virt. eigenvalues -- 3.89198 3.89750 3.90374 3.90691 3.92211 Alpha virt. eigenvalues -- 3.92895 3.93201 3.93551 3.93778 3.94964 Alpha virt. eigenvalues -- 3.95781 3.96296 3.96398 3.97136 3.97728 Alpha virt. eigenvalues -- 3.99400 3.99882 4.00391 4.01821 4.02101 Alpha virt. eigenvalues -- 4.03277 4.04077 4.05052 4.06124 4.07278 Alpha virt. eigenvalues -- 4.07850 4.08501 4.08987 4.09221 4.10289 Alpha virt. eigenvalues -- 4.10926 4.12276 4.12509 4.13273 4.14082 Alpha virt. eigenvalues -- 4.14673 4.15178 4.15891 4.16249 4.16946 Alpha virt. eigenvalues -- 4.17296 4.18001 4.18621 4.19993 4.20070 Alpha virt. eigenvalues -- 4.20867 4.21915 4.22375 4.23059 4.23505 Alpha virt. eigenvalues -- 4.24023 4.24731 4.25243 4.25905 4.26110 Alpha virt. eigenvalues -- 4.27457 4.28053 4.28374 4.29177 4.29916 Alpha virt. eigenvalues -- 4.30307 4.30683 4.31091 4.32111 4.32188 Alpha virt. eigenvalues -- 4.32576 4.33117 4.34087 4.34379 4.35034 Alpha virt. eigenvalues -- 4.35422 4.35829 4.36329 4.36552 4.37344 Alpha virt. eigenvalues -- 4.37929 4.38222 4.38598 4.39373 4.40021 Alpha virt. eigenvalues -- 4.41035 4.41370 4.42001 4.42432 4.43360 Alpha virt. eigenvalues -- 4.43517 4.44307 4.44490 4.45175 4.45740 Alpha virt. eigenvalues -- 4.46383 4.46511 4.47700 4.48911 4.49253 Alpha virt. eigenvalues -- 4.49799 4.51063 4.51939 4.52424 4.53090 Alpha virt. eigenvalues -- 4.53970 4.54048 4.55016 4.55941 4.56155 Alpha virt. eigenvalues -- 4.57329 4.58278 4.58982 4.59921 4.60420 Alpha virt. eigenvalues -- 4.61869 4.62399 4.62584 4.63715 4.64145 Alpha virt. eigenvalues -- 4.64571 4.65677 4.67088 4.67701 4.68346 Alpha virt. eigenvalues -- 4.69496 4.70784 4.71333 4.71698 4.72984 Alpha virt. eigenvalues -- 4.73207 4.74169 4.74833 4.76365 4.77861 Alpha virt. eigenvalues -- 4.78096 4.79687 4.79879 4.80968 4.81521 Alpha virt. eigenvalues -- 4.82372 4.83164 4.84280 4.84745 4.85346 Alpha virt. eigenvalues -- 4.85692 4.86778 4.87544 4.87961 4.88988 Alpha virt. eigenvalues -- 4.90494 4.90701 4.91837 4.92785 4.93611 Alpha virt. eigenvalues -- 4.94740 4.95104 4.95774 4.96532 4.97356 Alpha virt. eigenvalues -- 4.98229 4.99208 4.99640 5.00119 5.01587 Alpha virt. eigenvalues -- 5.02766 5.03604 5.05478 5.06161 5.06690 Alpha virt. eigenvalues -- 5.07876 5.09179 5.11023 5.11164 5.12034 Alpha virt. eigenvalues -- 5.12550 5.12745 5.14480 5.15145 5.15945 Alpha virt. eigenvalues -- 5.17160 5.18106 5.19028 5.19641 5.20389 Alpha virt. eigenvalues -- 5.21744 5.22785 5.23287 5.23859 5.24330 Alpha virt. eigenvalues -- 5.24592 5.26631 5.28175 5.29779 5.30081 Alpha virt. eigenvalues -- 5.31611 5.32190 5.32729 5.33839 5.34190 Alpha virt. eigenvalues -- 5.34666 5.35205 5.35810 5.37134 5.37726 Alpha virt. eigenvalues -- 5.38501 5.39971 5.40269 5.41995 5.42960 Alpha virt. eigenvalues -- 5.44384 5.45142 5.46399 5.46680 5.47234 Alpha virt. eigenvalues -- 5.48460 5.49917 5.50298 5.51010 5.51511 Alpha virt. eigenvalues -- 5.53629 5.53898 5.54043 5.56188 5.56888 Alpha virt. eigenvalues -- 5.59299 5.59941 5.61026 5.62291 5.63061 Alpha virt. eigenvalues -- 5.64249 5.65203 5.66471 5.67028 5.69273 Alpha virt. eigenvalues -- 5.69951 5.70708 5.71456 5.71618 5.72416 Alpha virt. eigenvalues -- 5.74279 5.74833 5.75631 5.77072 5.78214 Alpha virt. eigenvalues -- 5.78693 5.80251 5.81970 5.82478 5.82858 Alpha virt. eigenvalues -- 5.83641 5.83929 5.84716 5.86142 5.87347 Alpha virt. eigenvalues -- 5.89526 5.91449 5.91954 5.92912 5.93493 Alpha virt. eigenvalues -- 5.95221 5.96400 5.98151 5.99746 6.00664 Alpha virt. eigenvalues -- 6.03507 6.05627 6.08289 6.15010 6.16690 Alpha virt. eigenvalues -- 6.18386 6.24085 6.28033 6.33052 6.36451 Alpha virt. eigenvalues -- 6.39536 6.52057 6.52720 6.60682 6.66644 Alpha virt. eigenvalues -- 6.67528 6.68992 6.75665 6.82145 6.87759 Alpha virt. eigenvalues -- 6.88480 6.95109 6.95864 6.97099 7.06864 Alpha virt. eigenvalues -- 7.10234 7.16956 7.24487 7.32667 7.36976 Alpha virt. eigenvalues -- 7.39322 7.40758 7.44742 7.48446 7.57127 Alpha virt. eigenvalues -- 7.71007 7.73727 7.76060 7.78893 7.81594 Alpha virt. eigenvalues -- 7.83988 8.28512 8.34417 8.37189 8.46162 Alpha virt. eigenvalues -- 8.48888 8.51851 11.22277 11.25660 11.68309 Alpha virt. eigenvalues -- 23.31977 23.39388 23.46219 23.49584 23.56145 Alpha virt. eigenvalues -- 23.59477 23.64715 23.70612 23.84518 23.86872 Alpha virt. eigenvalues -- 23.90079 23.90830 24.00880 24.03216 27.13327 Alpha virt. eigenvalues -- 44.36029 44.66534 45.00701 45.07676 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.506979 -0.255905 -0.112956 0.025428 -0.140866 -0.041441 2 C -0.255905 6.838130 0.337201 0.147123 -0.312089 -0.160944 3 H -0.112956 0.337201 0.716256 -0.082611 -0.178453 -0.010587 4 H 0.025428 0.147123 -0.082611 0.668456 -0.039567 0.013911 5 C -0.140866 -0.312089 -0.178453 -0.039567 6.514315 0.181836 6 H -0.041441 -0.160944 -0.010587 0.013911 0.181836 0.728682 7 C -0.042293 0.023782 0.000471 0.000125 0.062618 -0.005275 8 H -0.030461 -0.030742 -0.003971 -0.004613 0.061222 -0.023777 9 C 0.000235 0.062054 0.023617 0.005458 -0.052971 0.002527 10 H 0.111055 -0.023887 -0.015096 0.002677 -0.009018 -0.000358 11 C 0.001365 0.002010 -0.000986 0.000359 0.005740 0.001964 12 C -0.010053 0.003547 0.001237 -0.000214 0.000134 -0.000065 13 H -0.013298 0.004330 -0.000470 0.000014 0.001763 -0.000010 14 C -0.031713 0.024439 -0.004487 0.000849 -0.002951 0.001013 15 H -0.013105 0.004949 0.000141 0.000023 0.000232 -0.000016 16 C 0.059935 -0.040127 -0.028399 0.004551 -0.003265 -0.004436 17 H -0.264657 0.077751 0.013834 -0.003037 0.000859 -0.000868 18 C -0.362765 0.065376 -0.011864 0.001792 0.003344 0.002262 19 H 0.017013 -0.001145 0.001140 -0.000324 -0.000593 -0.000028 20 H -0.000819 0.002169 -0.000071 0.000055 0.001421 0.000257 21 C 0.103587 0.108729 -0.006036 -0.058641 -0.037152 -0.002577 22 H 0.100521 -0.020577 -0.015317 0.008913 0.009994 -0.000569 23 O -0.104415 -0.282748 0.149188 -0.055822 0.012592 0.011253 24 H -0.003067 -0.001141 -0.000548 0.000016 0.000443 0.001237 25 H -0.105228 -0.157091 0.009574 0.013748 -0.087429 0.021004 26 O -0.000945 0.064320 -0.029200 0.006030 -0.091734 -0.032519 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0.030170 0.229067 0.006077 -0.033599 0.001250 -0.003694 15 H -0.032301 -0.154215 0.001874 0.029137 -0.002494 0.004115 16 C 0.036486 0.030620 -0.013575 -0.028759 0.029861 0.007845 17 H -0.007629 -0.035446 0.006622 -0.045442 -0.039883 -0.001895 18 C -0.002558 0.033403 0.000140 0.015562 0.002142 -0.012164 19 H 0.000508 0.007411 0.000001 0.004293 -0.005247 -0.001912 20 H 0.000078 -0.044471 -0.000025 0.001094 0.003018 0.000245 21 C -0.000522 0.022820 -0.000160 -0.003943 -0.002918 -0.005512 22 H -0.000018 0.000062 0.000000 0.000036 -0.000094 -0.000277 23 O -0.020048 -0.094236 0.006693 0.020555 0.006349 -0.005646 24 H -0.023068 -0.049553 0.018981 0.000307 -0.000097 -0.000002 25 H -0.000097 0.020986 0.000073 -0.000086 0.000029 0.000004 26 O 0.000599 -0.001337 -0.001211 0.000179 -0.000043 0.000025 27 C -0.000032 0.002307 -0.014940 -0.000056 -0.000001 -0.000002 28 H 0.000597 0.000463 0.004415 0.000000 0.000000 0.000000 29 H -0.000010 0.000004 -0.000660 -0.000001 0.000000 0.000000 30 H -0.000087 -0.000335 0.003623 0.000002 0.000000 0.000000 31 C 0.000000 -0.000069 0.000080 0.000001 0.000000 0.000000 32 H 0.000000 -0.000016 -0.000001 0.000000 0.000000 0.000000 33 H 0.000000 0.000027 -0.000001 0.000000 0.000000 0.000000 34 H 0.000000 0.000005 -0.000009 0.000000 0.000000 0.000000 35 O -0.030967 0.007170 0.005497 -0.000510 0.000148 0.000014 36 Cl -0.000157 -0.000110 0.000003 -0.002623 -0.002161 -0.000886 37 H 0.730019 0.064115 0.011486 -0.010103 0.000503 -0.000306 38 Br 0.064115 35.449189 -0.002592 -0.001348 -0.000154 -0.000681 39 H 0.011486 -0.002592 0.736814 -0.000157 -0.000066 0.000015 40 O -0.010103 -0.001348 -0.000157 8.247870 0.081031 0.004535 41 C 0.000503 -0.000154 -0.000066 0.081031 5.318412 0.246583 42 H -0.000306 -0.000681 0.000015 0.004535 0.246583 0.645532 43 H 0.000209 0.000171 0.000008 -0.021089 0.389248 0.000216 44 H 0.000124 -0.000020 0.000001 -0.042109 0.391286 -0.010092 45 H 0.004499 0.000460 0.000002 0.125584 -0.041580 -0.006171 43 44 45 1 C 0.000251 0.000080 0.000057 2 C -0.000069 -0.000009 -0.000020 3 H -0.000005 0.000005 0.000000 4 H 0.000000 -0.000001 0.000000 5 C -0.000001 -0.000001 -0.000005 6 H 0.000000 0.000000 0.000000 7 C 0.000001 0.000000 -0.000011 8 H 0.000000 0.000000 0.000000 9 C 0.000184 -0.000011 0.000737 10 H -0.000051 0.000019 0.000156 11 C -0.000017 -0.000006 -0.001391 12 C -0.001144 0.000316 0.008740 13 H 0.000375 0.000251 -0.003780 14 C -0.002178 0.000158 0.026971 15 H 0.001180 -0.000550 -0.002029 16 C -0.003747 0.000566 -0.024261 17 H -0.002901 0.000553 0.010606 18 C -0.000561 -0.000481 -0.002512 19 H 0.003687 0.000366 -0.000393 20 H -0.000619 -0.000052 -0.000105 21 C 0.000254 -0.000187 0.000522 22 H 0.000101 -0.000025 0.000007 23 O -0.000532 -0.000484 -0.002824 24 H 0.000003 -0.000001 0.000023 25 H -0.000021 0.000001 0.000001 26 O -0.000005 -0.000002 -0.000022 27 C 0.000000 0.000000 0.000001 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 -0.000007 0.000009 -0.000147 36 Cl -0.001534 0.000586 0.000356 37 H 0.000209 0.000124 0.004499 38 Br 0.000171 -0.000020 0.000460 39 H 0.000008 0.000001 0.000002 40 O -0.021089 -0.042109 0.125584 41 C 0.389248 0.391286 -0.041580 42 H 0.000216 -0.010092 -0.006171 43 H 0.398870 0.010258 0.009472 44 H 0.010258 0.378864 0.017057 45 H 0.009472 0.017057 0.768293 Mulliken charges: 1 1 C -0.392551 2 C -0.669055 3 H 0.301254 4 H 0.277182 5 C 0.713868 6 H 0.407263 7 C 0.531344 8 H 0.200892 9 C 0.343666 10 H 0.317449 11 C 0.357914 12 C -0.538218 13 H 0.452528 14 C -0.047189 15 H 0.352302 16 C -0.399178 17 H 0.311254 18 C -0.338979 19 H 0.313359 20 H 0.301085 21 C 0.308159 22 H 0.386512 23 O -0.299321 24 H 0.169845 25 H 0.253233 26 O -0.490136 27 C -1.446685 28 H 0.278888 29 H 0.288270 30 H 0.277133 31 C -1.517079 32 H 0.265711 33 H 0.283533 34 H 0.279640 35 O -0.392495 36 Cl -0.421264 37 H 0.137010 38 Br -0.362397 39 H 0.199106 40 O -0.340687 41 C -0.378533 42 H 0.140137 43 H 0.219993 44 H 0.253531 45 H 0.111706 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.139318 2 C -0.090620 5 C 1.121131 7 C 0.732236 9 C 0.661115 11 C 0.527759 12 C 0.051320 14 C 0.305112 16 C -0.087923 18 C 0.275465 21 C 0.694671 23 O -0.299321 26 O -0.490136 27 C -0.602394 31 C -0.688195 35 O -0.193389 36 Cl -0.421264 38 Br -0.362397 40 O -0.228981 41 C 0.235129 APT charges: 1 1 C 0.580950 2 C -0.058510 3 H 0.015894 4 H 0.004708 5 C 0.734392 6 H -0.074313 7 C 0.543000 8 H -0.013539 9 C 0.968394 10 H 0.054091 11 C 0.450930 12 C -0.069221 13 H 0.031497 14 C 0.469065 15 H 0.007337 16 C 0.465443 17 H -0.025494 18 C -0.081740 19 H 0.037007 20 H 0.036186 21 C 0.463504 22 H -0.013594 23 O -1.134809 24 H 0.062079 25 H -0.070219 26 O -1.025391 27 C 0.021800 28 H 0.017416 29 H 0.010898 30 H 0.008375 31 C 0.004022 32 H -0.013165 33 H -0.003019 34 H -0.004268 35 O -0.957892 36 Cl -0.453816 37 H 0.023198 38 Br -0.357079 39 H 0.382315 40 O -0.791391 41 C 0.526469 42 H 0.001825 43 H -0.040799 44 H -0.045980 45 H 0.313441 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.510732 2 C -0.037909 5 C 0.660079 7 C 0.529461 9 C 1.022485 11 C 0.513009 12 C -0.014525 14 C 0.476403 16 C 0.439950 18 C -0.008547 21 C 0.449910 23 O -1.134809 26 O -1.025391 27 C 0.058489 31 C -0.016430 35 O -0.575577 36 Cl -0.453816 38 Br -0.357079 40 O -0.477950 41 C 0.441516 Electronic spatial extent (au): = 7562.3336 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9940 Y= -4.8373 Z= 3.1681 Tot= 5.8673 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.2654 YY= -124.2687 ZZ= -120.6190 XY= -3.6319 XZ= -13.9494 YZ= -19.0658 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.7856 YY= -7.2177 ZZ= -3.5679 XY= -3.6319 XZ= -13.9494 YZ= -19.0658 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -111.5208 YYY= -102.2036 ZZZ= -2.4153 XYY= -7.1963 XXY= -9.3305 XXZ= 16.9085 XZZ= -25.4739 YZZ= -35.3936 YYZ= 4.1288 XYZ= 1.6132 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3997.0609 YYYY= -3329.7745 ZZZZ= -1287.8205 XXXY= 5.6790 XXXZ= -224.2514 YYYX= 59.1320 YYYZ= 3.9006 ZZZX= 42.9037 ZZZY= -50.4982 XXYY= -1200.9832 XXZZ= -894.9410 YYZZ= -671.6919 XXYZ= 0.1325 YYXZ= -14.1398 ZZXY= 22.2855 N-N= 2.488232630221D+03 E-N=-1.417956193090D+04 KE= 3.875134636900D+03 Exact polarizability: 279.562 3.900 294.070 2.277 -0.994 270.537 Approx polarizability: 220.081 1.861 235.649 -0.654 2.222 235.666 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 --- -266.2265 -11.9764 -7.2710 -0.0060 0.0036 0.0044 Low frequencies --- 3.0261 25.2525 32.2435 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 111.6346506 283.4473238 201.8248026 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 -- -266.2248 25.0894 32.1671 Red. masses -- 8.2596 5.6769 4.9305 Frc consts -- 0.3449 0.0021 0.0030 IR Inten -- 326.0558 0.0222 1.9220 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.04 0.01 -0.01 -0.01 -0.06 0.00 -0.02 2 6 0.03 0.01 0.01 -0.03 0.01 0.06 -0.01 -0.01 -0.12 3 1 0.03 0.01 0.02 -0.09 -0.01 0.06 0.05 0.06 -0.14 4 1 -0.03 0.03 0.01 -0.02 0.03 0.10 -0.01 -0.07 -0.19 5 6 0.06 0.06 -0.03 -0.01 0.04 0.10 -0.07 -0.07 -0.10 6 1 0.07 0.09 -0.05 0.05 0.06 0.09 -0.14 -0.14 -0.05 7 6 -0.02 0.13 -0.11 -0.01 0.02 0.04 -0.04 -0.01 0.07 8 1 0.13 0.06 -0.14 0.04 0.03 0.03 0.00 -0.11 0.07 9 6 -0.06 0.40 -0.35 -0.03 0.00 -0.01 -0.05 0.01 0.04 10 1 0.10 0.13 -0.06 -0.07 -0.01 -0.01 -0.07 0.02 0.03 11 6 0.10 -0.03 0.15 -0.01 -0.01 -0.04 -0.04 0.00 0.02 12 6 0.05 -0.02 0.01 -0.02 -0.02 -0.06 -0.05 -0.01 -0.03 13 1 -0.02 -0.04 0.01 -0.03 -0.03 -0.06 -0.10 -0.02 -0.03 14 6 0.01 -0.04 0.02 -0.02 -0.02 -0.06 -0.02 -0.01 -0.04 15 1 0.02 -0.04 0.03 -0.02 -0.02 -0.06 -0.03 -0.03 -0.10 16 6 0.00 -0.04 0.04 -0.01 -0.03 -0.07 -0.04 0.01 0.02 17 1 0.01 -0.04 0.03 -0.01 -0.02 -0.07 -0.06 -0.02 0.02 18 6 0.03 -0.05 0.03 0.00 -0.03 -0.07 -0.05 0.02 0.03 19 1 0.03 -0.05 0.03 -0.01 -0.04 -0.09 -0.04 0.03 0.06 20 1 0.03 -0.05 0.03 0.02 -0.03 -0.07 -0.08 0.04 0.03 21 6 0.03 -0.05 0.03 -0.01 -0.02 -0.05 -0.04 0.01 0.01 22 1 0.04 -0.07 0.02 0.01 -0.03 -0.05 -0.06 0.02 0.02 23 8 0.03 -0.06 0.07 -0.01 -0.04 -0.07 -0.03 0.04 0.04 24 1 0.06 0.04 0.07 0.01 0.00 -0.05 -0.01 -0.01 0.04 25 1 0.03 -0.07 0.05 0.06 0.02 -0.01 -0.12 -0.03 -0.02 26 8 0.10 0.03 -0.07 -0.03 0.02 0.08 -0.08 0.03 -0.02 27 6 -0.15 0.03 0.03 -0.01 0.03 0.06 -0.01 0.05 0.21 28 1 -0.20 0.07 0.01 0.01 0.02 0.04 0.03 0.01 0.27 29 1 -0.11 -0.01 0.09 0.02 0.04 0.10 0.01 0.03 0.24 30 1 -0.24 0.06 0.05 -0.05 0.02 0.08 -0.06 0.14 0.21 31 6 0.04 0.07 -0.02 -0.03 0.08 0.17 -0.02 -0.13 -0.22 32 1 0.05 0.07 -0.04 -0.02 0.10 0.20 -0.06 -0.17 -0.20 33 1 0.04 0.09 0.00 -0.01 0.09 0.19 -0.02 -0.20 -0.28 34 1 0.04 0.04 0.00 -0.09 0.07 0.18 0.06 -0.05 -0.26 35 8 -0.28 -0.27 0.09 -0.04 -0.01 -0.03 -0.08 0.01 0.05 36 17 0.01 -0.01 0.00 -0.06 -0.01 -0.06 0.00 -0.01 0.03 37 1 0.09 -0.06 0.00 -0.02 -0.03 -0.07 -0.05 -0.02 -0.06 38 35 0.00 0.00 0.00 -0.03 -0.03 -0.06 0.11 0.03 -0.05 39 1 -0.32 -0.11 0.02 -0.07 -0.03 -0.04 -0.11 0.03 0.04 40 8 0.00 0.00 0.00 0.27 0.09 0.19 0.05 -0.03 0.12 41 6 0.00 0.00 0.00 0.25 0.07 0.16 0.03 -0.04 0.12 42 1 -0.01 0.01 0.01 0.24 0.06 0.09 0.02 -0.02 0.13 43 1 0.00 0.00 0.00 0.21 0.03 0.19 0.04 -0.04 0.11 44 1 0.00 0.00 0.00 0.28 0.10 0.17 0.02 -0.05 0.12 45 1 0.01 0.00 -0.01 0.28 0.09 0.23 0.05 -0.05 0.10 4 5 6 A A A Frequencies -- 39.5519 45.8549 51.6850 Red. masses -- 4.7296 4.7735 3.9428 Frc consts -- 0.0044 0.0059 0.0062 IR Inten -- 1.3016 3.7170 0.4308 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.02 0.03 0.01 -0.04 0.02 0.03 -0.01 2 6 0.04 -0.01 -0.02 0.02 0.01 -0.03 0.01 0.01 0.02 3 1 0.03 0.03 -0.03 0.01 0.02 -0.03 0.01 -0.04 0.03 4 1 0.05 -0.03 -0.04 0.02 0.01 -0.03 0.02 0.03 0.06 5 6 0.03 -0.01 0.03 0.01 0.01 -0.01 0.01 0.00 -0.02 6 1 0.06 -0.02 0.03 -0.01 -0.04 0.02 -0.03 0.00 -0.02 7 6 0.01 0.00 0.03 0.08 0.02 0.09 0.02 0.00 0.01 8 1 0.03 -0.01 0.03 0.17 -0.09 0.08 0.04 -0.03 0.01 9 6 0.00 0.01 0.01 0.03 0.02 0.00 0.01 0.03 -0.01 10 1 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.05 -0.03 11 6 -0.01 0.02 -0.01 0.05 0.01 -0.04 0.01 0.02 0.00 12 6 0.00 0.04 0.00 0.04 -0.02 -0.04 0.01 0.02 -0.01 13 1 0.02 0.04 0.00 0.04 -0.04 -0.02 0.01 0.04 -0.02 14 6 0.00 0.05 0.01 0.02 0.00 0.00 0.01 0.01 -0.02 15 1 0.00 0.06 0.02 0.03 0.03 0.06 0.01 0.02 -0.02 16 6 0.02 0.04 -0.01 0.05 -0.02 -0.02 0.02 0.00 -0.05 17 1 0.01 0.06 -0.02 0.10 -0.03 -0.01 0.05 0.00 -0.04 18 6 0.04 0.02 -0.04 0.02 0.00 0.01 0.02 0.01 -0.03 19 1 0.05 0.05 -0.06 0.02 -0.02 0.04 0.00 -0.01 -0.04 20 1 0.03 -0.01 -0.03 0.01 0.02 0.00 0.06 0.04 -0.05 21 6 0.06 0.00 -0.07 0.01 0.01 0.01 0.01 0.03 0.04 22 1 0.07 -0.05 -0.10 0.00 0.04 0.03 0.02 0.10 0.09 23 8 0.02 0.02 0.02 0.04 -0.04 -0.09 0.01 -0.02 -0.08 24 1 -0.01 0.04 -0.02 0.07 0.03 -0.05 0.02 0.00 0.02 25 1 0.05 -0.06 0.00 0.03 0.06 -0.06 0.02 0.09 -0.03 26 8 0.00 0.01 0.03 0.01 0.07 0.04 0.03 0.00 -0.01 27 6 0.00 0.01 0.06 0.11 0.10 0.28 0.01 0.01 0.06 28 1 0.01 0.01 0.05 0.19 0.05 0.31 0.01 0.00 0.08 29 1 0.02 0.01 0.08 0.16 0.11 0.36 0.02 -0.01 0.08 30 1 -0.02 0.02 0.06 0.00 0.20 0.30 -0.01 0.04 0.07 31 6 0.03 -0.01 0.05 0.02 0.00 -0.07 0.02 -0.02 -0.07 32 1 0.03 -0.01 0.08 0.02 0.00 -0.05 0.01 -0.02 -0.09 33 1 0.05 -0.02 0.05 0.02 -0.04 -0.11 0.00 -0.02 -0.08 34 1 0.01 0.00 0.05 0.05 0.05 -0.10 0.06 -0.01 -0.07 35 8 -0.03 -0.01 -0.02 0.01 -0.01 -0.03 0.00 0.05 0.02 36 17 0.07 0.06 -0.13 0.03 -0.03 0.05 -0.02 -0.07 0.14 37 1 -0.01 0.05 0.00 0.06 -0.03 -0.05 0.01 0.02 0.00 38 35 -0.05 0.04 0.01 -0.12 0.01 -0.01 -0.03 -0.02 -0.01 39 1 -0.04 -0.02 -0.02 -0.03 -0.04 -0.04 -0.01 0.07 0.01 40 8 0.03 -0.17 0.17 -0.06 -0.13 -0.15 0.15 0.17 0.08 41 6 -0.14 -0.31 0.01 0.09 0.02 0.03 -0.13 -0.07 -0.20 42 1 -0.24 -0.22 -0.08 0.18 -0.07 0.10 -0.29 0.08 -0.34 43 1 -0.13 -0.51 0.04 0.05 0.22 0.02 -0.09 -0.41 -0.17 44 1 -0.21 -0.31 -0.04 0.18 0.01 0.12 -0.26 -0.06 -0.32 45 1 0.12 -0.24 0.24 -0.14 -0.05 -0.20 0.28 0.05 0.21 7 8 9 A A A Frequencies -- 59.6013 92.5609 95.6076 Red. masses -- 5.1027 5.4901 2.5159 Frc consts -- 0.0107 0.0277 0.0135 IR Inten -- 11.7585 2.6000 21.5144 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.05 0.04 -0.01 -0.03 0.00 0.00 0.00 2 6 0.01 0.00 0.04 0.03 -0.01 -0.02 0.00 0.00 0.00 3 1 -0.03 -0.09 0.07 0.02 -0.01 -0.02 0.00 -0.01 0.00 4 1 0.04 0.05 0.13 0.03 -0.01 -0.02 0.00 0.00 0.01 5 6 0.02 0.00 0.00 0.05 0.01 0.00 0.00 -0.01 0.01 6 1 0.01 0.03 -0.02 0.07 0.01 0.00 0.00 0.00 0.01 7 6 -0.05 0.02 -0.02 0.05 0.00 -0.01 -0.01 0.00 0.00 8 1 -0.10 0.05 -0.02 0.07 0.00 -0.01 -0.01 0.00 0.00 9 6 -0.04 0.10 0.00 0.04 0.01 -0.02 -0.01 0.00 0.00 10 1 -0.04 0.19 -0.09 0.04 0.01 -0.02 -0.01 0.01 -0.01 11 6 -0.04 0.08 0.08 0.03 0.02 -0.03 -0.01 0.00 0.00 12 6 -0.05 0.09 0.02 0.03 0.02 -0.03 -0.01 0.00 0.00 13 1 -0.08 0.14 -0.02 0.02 0.04 -0.04 0.00 0.00 0.00 14 6 -0.01 0.04 -0.05 0.01 0.00 -0.05 0.00 0.00 0.00 15 1 0.00 0.08 -0.07 0.01 0.00 -0.04 0.00 0.01 0.00 16 6 0.03 0.02 -0.10 0.01 0.00 -0.06 0.00 0.00 0.00 17 1 0.09 0.04 -0.09 -0.01 0.01 -0.07 0.01 0.00 0.00 18 6 0.03 0.04 -0.07 0.04 -0.01 -0.07 0.00 0.00 0.01 19 1 0.02 0.03 -0.07 0.03 -0.01 -0.09 0.00 0.00 0.01 20 1 0.06 0.07 -0.09 0.07 0.00 -0.08 -0.01 0.00 0.01 21 6 0.03 0.05 -0.01 0.05 -0.01 -0.03 0.00 0.00 0.00 22 1 0.04 0.11 0.03 0.07 0.02 -0.01 0.00 0.00 0.00 23 8 0.01 -0.03 -0.18 0.02 -0.01 -0.03 0.00 0.00 -0.01 24 1 -0.03 -0.03 0.16 0.03 0.03 -0.04 0.00 -0.01 0.01 25 1 0.08 0.14 -0.08 0.04 -0.02 -0.02 0.00 0.01 0.00 26 8 0.05 -0.04 -0.03 0.05 0.01 -0.01 0.00 -0.01 0.00 27 6 -0.13 -0.06 -0.08 0.05 0.01 0.02 -0.01 -0.01 0.00 28 1 -0.23 -0.02 -0.06 0.05 0.01 0.02 -0.02 -0.01 0.00 29 1 -0.16 -0.14 -0.14 0.06 0.01 0.04 -0.01 -0.01 0.00 30 1 -0.07 -0.09 -0.10 0.02 0.02 0.03 -0.01 -0.01 0.00 31 6 0.02 0.00 0.01 0.03 0.03 0.02 0.00 -0.01 0.01 32 1 0.02 0.00 -0.02 0.05 0.04 0.04 0.00 -0.01 0.01 33 1 0.01 0.02 0.02 0.04 0.03 0.02 0.00 -0.01 0.01 34 1 0.02 -0.02 0.02 0.01 0.03 0.02 0.00 -0.01 0.01 35 8 -0.03 0.23 0.16 0.02 0.00 -0.04 0.00 0.01 0.01 36 17 0.01 -0.03 0.07 0.02 -0.06 0.02 0.01 0.01 -0.01 37 1 -0.06 0.10 0.04 0.03 0.02 -0.01 -0.01 0.00 0.00 38 35 0.01 -0.04 0.00 -0.01 -0.04 -0.04 0.01 0.00 0.00 39 1 -0.03 0.32 0.14 0.02 0.00 -0.04 -0.01 0.02 0.01 40 8 -0.04 -0.19 0.00 -0.26 0.12 0.22 0.15 0.01 -0.20 41 6 0.09 -0.08 0.10 -0.25 0.15 0.26 -0.16 0.02 0.15 42 1 0.17 -0.16 0.14 -0.24 0.11 0.21 -0.31 0.11 -0.12 43 1 0.06 0.06 0.10 -0.31 0.17 0.29 -0.52 0.06 0.37 44 1 0.16 -0.07 0.15 -0.19 0.17 0.30 0.10 -0.12 0.48 45 1 -0.11 -0.13 -0.06 -0.27 0.12 0.18 0.29 -0.06 0.07 10 11 12 A A A Frequencies -- 104.2549 110.1362 125.8781 Red. masses -- 4.4203 4.5048 6.3676 Frc consts -- 0.0283 0.0322 0.0594 IR Inten -- 1.5750 2.7804 2.2795 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.12 0.03 0.01 0.01 0.00 0.11 -0.04 2 6 0.01 0.02 0.21 0.08 0.05 -0.13 -0.01 0.07 0.02 3 1 0.01 -0.15 0.27 0.15 0.22 -0.19 -0.03 0.02 0.03 4 1 0.02 0.11 0.35 0.09 -0.07 -0.29 0.02 0.09 0.07 5 6 -0.01 -0.02 0.02 0.04 0.00 -0.01 -0.05 0.03 0.00 6 1 -0.17 0.03 -0.01 0.07 -0.05 0.02 -0.06 0.05 -0.01 7 6 0.06 -0.06 0.00 -0.04 0.05 0.00 -0.03 -0.02 -0.05 8 1 0.08 -0.08 0.00 -0.07 0.08 0.00 0.04 -0.05 -0.06 9 6 0.05 -0.02 -0.01 -0.02 0.00 0.03 -0.05 -0.04 -0.10 10 1 0.08 -0.03 0.02 0.00 -0.06 0.09 -0.04 -0.08 -0.06 11 6 0.02 0.03 -0.02 -0.04 0.05 -0.03 -0.08 -0.02 -0.09 12 6 0.03 0.06 0.00 -0.02 0.10 0.02 -0.04 0.06 -0.01 13 1 0.06 0.08 -0.02 0.03 0.14 0.00 0.05 0.08 -0.01 14 6 0.01 0.03 -0.02 0.00 0.07 -0.02 -0.01 0.05 -0.02 15 1 0.01 0.02 -0.01 -0.01 0.08 -0.04 -0.01 0.08 -0.06 16 6 -0.01 0.04 -0.04 -0.02 0.08 -0.05 0.03 0.03 -0.03 17 1 -0.07 0.07 -0.06 -0.16 0.14 -0.09 0.11 -0.01 0.00 18 6 0.05 0.00 -0.09 0.07 0.01 -0.16 -0.01 0.12 0.07 19 1 0.00 -0.02 -0.19 0.02 0.00 -0.30 0.01 0.11 0.17 20 1 0.16 -0.02 -0.10 0.20 -0.05 -0.16 -0.08 0.19 0.04 21 6 0.02 0.05 0.01 0.06 0.02 -0.04 -0.01 0.12 0.05 22 1 0.09 0.02 0.00 0.13 0.08 0.00 -0.05 0.12 0.05 23 8 0.00 0.05 0.05 0.02 0.14 0.17 0.01 0.01 -0.15 24 1 -0.01 0.05 -0.04 -0.08 0.12 -0.08 -0.14 0.02 -0.14 25 1 0.12 0.09 0.12 -0.04 -0.10 0.04 0.01 0.20 -0.07 26 8 0.11 -0.08 -0.02 -0.09 0.07 0.03 -0.11 0.02 -0.01 27 6 0.01 -0.08 0.06 0.00 0.06 -0.07 0.01 0.04 0.05 28 1 -0.01 -0.07 0.07 0.03 0.06 -0.11 0.08 0.01 0.02 29 1 0.03 -0.12 0.08 -0.01 0.12 -0.09 0.06 0.09 0.13 30 1 -0.01 -0.06 0.07 0.02 0.02 -0.07 -0.09 0.08 0.07 31 6 0.06 -0.11 -0.16 0.06 -0.06 0.03 -0.02 -0.04 0.04 32 1 0.02 -0.15 -0.34 0.02 -0.10 0.11 -0.06 -0.07 0.02 33 1 -0.04 -0.07 -0.16 0.15 -0.11 0.01 0.02 -0.02 0.06 34 1 0.25 -0.16 -0.13 0.04 -0.02 0.01 -0.01 -0.07 0.06 35 8 -0.02 -0.04 -0.04 -0.05 -0.07 -0.09 -0.08 -0.11 -0.16 36 17 -0.16 0.10 -0.04 -0.05 -0.10 0.07 0.10 0.15 0.03 37 1 0.02 0.06 0.04 -0.05 0.12 0.06 -0.09 0.09 0.04 38 35 -0.01 -0.02 0.00 -0.01 -0.04 0.03 0.04 -0.13 0.06 39 1 -0.02 -0.05 -0.04 -0.03 -0.13 -0.07 -0.06 -0.15 -0.14 40 8 -0.01 -0.02 0.00 0.03 -0.05 -0.04 0.01 0.01 0.00 41 6 0.02 0.00 0.03 0.06 -0.02 0.00 -0.03 -0.01 0.02 42 1 0.03 -0.04 -0.03 0.09 -0.09 -0.11 -0.07 0.13 0.30 43 1 -0.05 0.03 0.06 -0.06 0.01 0.07 0.21 0.03 -0.14 44 1 0.09 0.04 0.06 0.19 0.05 0.07 -0.28 -0.18 -0.08 45 1 -0.03 0.01 0.03 0.01 0.00 0.03 0.04 -0.10 -0.21 13 14 15 A A A Frequencies -- 134.6187 140.4545 152.3683 Red. masses -- 1.4904 3.1046 5.1696 Frc consts -- 0.0159 0.0361 0.0707 IR Inten -- 10.0980 4.2653 3.6879 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.00 0.02 0.06 -0.08 -0.08 0.05 2 6 -0.02 0.00 0.00 0.02 0.03 0.02 -0.08 -0.09 0.05 3 1 -0.03 -0.03 0.01 0.05 0.06 0.01 -0.09 -0.16 0.07 4 1 -0.01 0.01 0.03 0.01 0.01 -0.02 -0.13 -0.03 0.11 5 6 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 -0.02 6 1 0.00 0.02 -0.01 -0.05 -0.01 0.03 0.05 0.05 -0.05 7 6 0.00 -0.02 -0.02 -0.03 0.06 0.03 0.06 -0.04 0.00 8 1 0.03 -0.05 -0.03 -0.08 0.10 0.04 0.08 -0.08 -0.01 9 6 0.00 -0.02 -0.04 -0.02 0.03 0.06 0.05 0.03 0.00 10 1 0.01 -0.02 -0.03 -0.05 0.03 0.05 0.09 0.02 0.02 11 6 -0.02 -0.01 -0.02 0.02 -0.01 0.02 0.00 0.12 -0.05 12 6 0.00 0.02 0.02 -0.01 -0.07 -0.05 0.00 0.10 -0.01 13 1 0.03 0.02 0.02 -0.08 -0.10 -0.04 0.02 0.13 -0.03 14 6 0.00 0.02 0.02 0.01 -0.05 -0.04 -0.10 0.02 -0.03 15 1 0.00 0.03 0.02 0.01 -0.05 -0.04 -0.12 -0.06 -0.06 16 6 0.01 0.00 -0.01 0.00 -0.03 0.03 -0.17 0.06 -0.01 17 1 0.07 0.02 0.00 -0.05 -0.09 0.04 -0.26 0.05 -0.02 18 6 -0.01 0.00 0.00 0.00 0.02 0.07 -0.06 0.07 -0.04 19 1 -0.01 -0.01 0.00 0.01 0.02 0.10 -0.04 0.13 -0.07 20 1 -0.01 -0.01 0.00 -0.02 0.06 0.06 -0.06 0.08 -0.04 21 6 -0.01 0.00 -0.01 0.01 0.02 0.06 0.00 -0.01 0.00 22 1 -0.02 0.01 0.00 0.00 -0.01 0.04 0.06 0.00 0.00 23 8 0.00 -0.03 -0.07 0.01 0.03 0.09 -0.14 0.06 0.15 24 1 -0.05 -0.01 -0.02 0.09 0.00 0.03 -0.02 0.15 -0.08 25 1 0.01 0.04 -0.04 -0.02 0.00 0.07 -0.10 -0.16 0.08 26 8 -0.02 -0.01 -0.02 -0.02 0.05 0.04 0.16 -0.08 -0.07 27 6 0.01 0.00 0.03 -0.02 0.03 -0.08 -0.01 -0.06 0.11 28 1 0.03 -0.01 0.04 -0.04 0.05 -0.10 -0.04 -0.05 0.16 29 1 0.03 0.00 0.07 -0.06 0.05 -0.13 0.02 -0.14 0.14 30 1 -0.03 0.03 0.04 0.05 -0.03 -0.09 -0.05 0.01 0.11 31 6 -0.02 0.01 0.03 0.03 -0.03 -0.06 -0.09 0.19 -0.01 32 1 -0.02 0.02 0.03 0.00 -0.06 -0.07 0.03 0.31 -0.04 33 1 -0.02 0.03 0.05 0.02 -0.07 -0.10 -0.21 0.25 0.02 34 1 -0.04 -0.01 0.04 0.10 0.01 -0.09 -0.18 0.16 0.01 35 8 -0.01 -0.03 -0.03 0.02 0.03 0.05 0.00 0.04 -0.09 36 17 -0.01 -0.01 0.00 0.08 0.09 0.00 0.13 -0.03 0.02 37 1 -0.02 0.03 0.03 0.03 -0.09 -0.10 0.04 0.07 0.06 38 35 0.03 0.02 0.03 -0.04 -0.07 -0.06 0.01 -0.04 -0.01 39 1 0.00 -0.03 -0.03 -0.01 0.02 0.04 0.01 0.02 -0.07 40 8 -0.04 -0.01 0.02 -0.03 0.00 0.02 0.03 -0.02 -0.03 41 6 0.03 -0.01 -0.05 0.03 -0.01 -0.05 0.04 -0.02 -0.02 42 1 0.09 -0.24 -0.50 0.07 -0.20 -0.44 0.05 -0.05 -0.09 43 1 -0.35 -0.09 0.20 -0.30 -0.09 0.16 -0.02 -0.02 0.02 44 1 0.42 0.30 0.09 0.35 0.26 0.06 0.11 0.02 0.01 45 1 -0.09 0.17 0.36 -0.07 0.15 0.32 0.02 0.00 0.02 16 17 18 A A A Frequencies -- 182.7388 216.8410 219.9858 Red. masses -- 3.5466 3.6348 2.0121 Frc consts -- 0.0698 0.1007 0.0574 IR Inten -- 1.0771 10.0342 1.0030 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 -0.02 0.02 -0.01 -0.02 0.01 -0.05 2 6 -0.06 -0.01 0.13 -0.04 0.01 0.02 0.03 -0.05 -0.10 3 1 -0.14 -0.13 0.16 -0.06 -0.04 0.03 0.06 0.05 -0.13 4 1 -0.07 0.07 0.24 -0.04 0.04 0.06 0.07 -0.11 -0.17 5 6 -0.04 0.02 0.08 -0.05 0.01 -0.02 0.04 -0.06 0.00 6 1 -0.14 -0.04 0.11 -0.05 0.03 -0.03 0.10 -0.11 0.03 7 6 -0.02 0.09 0.10 0.05 -0.06 0.00 0.03 -0.01 0.06 8 1 -0.09 0.19 0.10 -0.02 -0.08 0.01 -0.01 0.01 0.06 9 6 -0.01 0.04 0.11 0.08 -0.09 0.05 0.04 0.00 0.07 10 1 -0.04 -0.03 0.18 0.14 -0.09 0.06 0.05 -0.02 0.09 11 6 0.00 0.06 -0.01 0.01 -0.05 0.13 0.03 0.03 0.01 12 6 -0.01 0.02 0.01 0.03 0.09 0.05 0.03 0.02 0.00 13 1 0.00 0.01 0.01 0.05 0.19 0.00 0.02 0.03 -0.01 14 6 -0.03 0.01 0.01 0.02 0.01 -0.02 0.02 0.01 -0.01 15 1 -0.03 0.01 0.01 0.01 -0.01 -0.02 0.02 0.00 0.00 16 6 -0.01 -0.01 -0.03 -0.02 0.02 -0.05 0.02 0.01 -0.01 17 1 0.05 0.02 -0.03 -0.03 0.04 -0.06 0.04 -0.01 0.01 18 6 0.00 -0.01 -0.04 0.00 0.03 -0.05 -0.01 0.03 0.03 19 1 0.01 0.00 -0.05 -0.01 0.03 -0.06 -0.01 0.02 0.07 20 1 0.00 -0.02 -0.03 0.02 0.05 -0.06 -0.05 0.06 0.02 21 6 0.01 -0.04 -0.03 0.00 0.03 -0.01 -0.02 0.04 0.02 22 1 0.03 -0.03 -0.03 0.02 0.05 0.00 -0.04 0.05 0.02 23 8 -0.03 -0.09 -0.10 -0.02 0.01 -0.02 0.01 0.00 -0.04 24 1 0.02 0.18 -0.10 -0.03 -0.09 0.15 0.04 0.08 -0.03 25 1 0.10 0.01 0.00 -0.01 0.03 -0.01 -0.09 0.03 -0.07 26 8 0.00 0.07 0.14 -0.04 0.00 -0.03 0.07 -0.03 0.04 27 6 -0.02 0.04 -0.11 0.22 0.03 -0.08 -0.03 -0.09 -0.01 28 1 -0.04 0.07 -0.22 0.22 -0.03 0.19 -0.10 -0.04 -0.06 29 1 -0.06 0.11 -0.16 0.05 0.01 -0.34 -0.04 -0.12 -0.03 30 1 0.05 -0.13 -0.12 0.51 0.22 -0.16 -0.01 -0.17 -0.01 31 6 -0.01 0.02 -0.17 -0.07 0.03 0.01 -0.02 0.06 0.01 32 1 -0.03 0.00 -0.12 -0.04 0.05 -0.04 0.00 0.11 0.48 33 1 -0.09 -0.16 -0.34 -0.09 0.09 0.05 0.11 -0.27 -0.24 34 1 0.12 0.22 -0.30 -0.08 -0.03 0.05 -0.23 0.46 -0.23 35 8 -0.03 -0.09 -0.08 -0.14 -0.13 0.17 -0.03 -0.06 0.00 36 17 0.06 -0.07 -0.02 0.03 0.01 0.01 -0.06 0.05 0.02 37 1 0.02 0.01 0.01 -0.01 0.12 0.15 0.04 0.01 0.00 38 35 0.02 0.02 0.02 -0.01 0.00 -0.03 0.00 -0.01 -0.01 39 1 -0.06 -0.21 -0.06 -0.13 0.00 0.14 -0.07 -0.10 -0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 43 1 0.01 0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 44 1 -0.02 -0.02 0.00 0.01 0.00 0.01 0.01 0.01 0.00 45 1 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 242.0267 260.8663 268.6714 Red. masses -- 1.6519 1.3139 3.5239 Frc consts -- 0.0570 0.0527 0.1499 IR Inten -- 5.8102 5.9337 13.6360 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.03 -0.01 0.02 0.04 0.08 -0.03 2 6 -0.01 0.02 0.06 0.01 0.00 0.03 -0.02 0.09 -0.01 3 1 -0.02 -0.04 0.08 0.02 -0.04 0.05 -0.04 0.05 0.00 4 1 -0.01 0.05 0.11 0.00 0.03 0.06 0.02 0.09 0.03 5 6 -0.03 0.01 0.02 0.01 0.01 -0.02 -0.07 0.04 -0.04 6 1 -0.05 0.02 0.02 0.02 0.04 -0.04 -0.09 0.07 -0.05 7 6 0.01 -0.02 -0.05 -0.04 0.00 -0.01 -0.06 -0.02 0.03 8 1 0.08 -0.02 -0.07 -0.07 -0.02 0.00 -0.12 -0.05 0.05 9 6 -0.02 -0.05 -0.11 -0.03 0.01 0.02 -0.02 -0.08 0.11 10 1 -0.05 0.00 -0.17 -0.03 0.00 0.03 -0.05 -0.09 0.12 11 6 -0.02 -0.09 -0.01 -0.04 0.02 -0.02 0.00 -0.07 0.03 12 6 -0.01 -0.02 -0.01 -0.05 -0.03 -0.01 0.00 -0.06 0.00 13 1 0.03 -0.01 -0.01 -0.08 -0.07 0.00 -0.02 -0.09 0.01 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.10 0.01 0.00 15 1 0.01 0.00 0.01 -0.01 0.04 -0.02 0.11 0.07 0.01 16 6 0.00 0.01 -0.01 0.03 -0.02 0.02 0.11 0.01 -0.01 17 1 -0.04 0.03 -0.02 0.03 -0.02 0.02 0.07 0.03 -0.02 18 6 0.03 -0.01 -0.04 0.03 -0.02 0.01 0.08 -0.04 -0.05 19 1 0.01 -0.01 -0.09 0.02 -0.03 0.00 0.02 -0.10 -0.11 20 1 0.08 -0.03 -0.04 0.04 -0.04 0.02 0.16 -0.08 -0.05 21 6 0.02 0.00 -0.01 0.02 -0.02 0.01 0.02 0.03 -0.04 22 1 0.04 0.00 -0.01 0.02 -0.03 0.01 -0.01 0.05 -0.03 23 8 0.00 0.03 0.04 0.03 -0.02 0.01 0.11 0.09 0.03 24 1 -0.05 -0.20 0.07 -0.02 0.05 -0.04 0.03 -0.04 0.02 25 1 0.04 -0.01 0.04 0.04 0.00 0.02 0.05 0.06 -0.02 26 8 -0.05 0.00 0.00 0.00 -0.01 -0.05 -0.02 -0.01 -0.05 27 6 0.02 0.01 0.00 0.00 0.04 0.02 -0.15 -0.09 0.06 28 1 0.10 -0.01 -0.12 -0.14 0.00 0.53 -0.24 -0.04 0.02 29 1 0.10 0.09 0.13 -0.21 -0.23 -0.33 -0.12 -0.18 0.11 30 1 -0.13 -0.04 0.04 0.39 0.40 -0.09 -0.21 -0.15 0.07 31 6 -0.03 0.03 -0.04 0.00 0.03 0.00 -0.13 0.16 -0.07 32 1 -0.06 0.02 0.40 0.00 0.03 0.17 0.00 0.29 -0.27 33 1 0.11 -0.34 -0.32 0.07 -0.09 -0.08 -0.33 0.33 0.03 34 1 -0.13 0.45 -0.29 -0.07 0.16 -0.08 -0.12 0.02 0.02 35 8 0.01 0.05 0.05 0.00 0.02 -0.04 0.02 -0.09 0.02 36 17 0.02 -0.01 0.00 -0.01 0.00 -0.01 0.03 -0.02 0.00 37 1 -0.05 0.01 0.01 -0.03 -0.04 -0.07 -0.04 -0.03 -0.08 38 35 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 39 1 0.03 0.14 0.03 0.00 -0.02 -0.03 0.01 -0.15 0.03 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 41 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 42 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 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 -0.01 0.00 0.00 -0.01 0.00 0.00 45 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 22 23 24 A A A Frequencies -- 289.2741 298.9587 317.9905 Red. masses -- 2.9400 2.9294 2.6386 Frc consts -- 0.1450 0.1543 0.1572 IR Inten -- 14.6836 3.7856 45.0388 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.05 -0.04 0.05 -0.02 0.01 0.06 -0.03 2 6 0.02 0.00 0.03 -0.05 0.05 0.04 -0.01 0.07 0.04 3 1 0.05 -0.07 0.06 -0.08 -0.03 0.06 -0.07 0.02 0.05 4 1 -0.04 0.04 0.06 -0.02 0.09 0.12 0.04 0.10 0.11 5 6 0.02 0.02 -0.06 -0.06 0.02 0.01 -0.03 0.04 0.03 6 1 0.03 0.07 -0.09 -0.09 0.05 -0.01 -0.06 0.06 0.01 7 6 -0.05 -0.01 -0.05 -0.03 0.02 -0.02 0.04 -0.03 0.00 8 1 -0.08 -0.06 -0.03 -0.04 -0.01 -0.02 0.04 -0.03 0.00 9 6 0.00 0.00 0.07 0.04 0.06 0.01 0.03 0.00 0.00 10 1 0.13 -0.05 0.15 0.08 0.02 0.06 0.08 0.01 0.00 11 6 -0.10 0.10 0.10 0.09 0.01 0.06 -0.01 0.07 -0.03 12 6 -0.09 0.11 0.15 0.12 0.05 0.10 -0.01 0.05 -0.02 13 1 -0.08 0.24 0.08 0.19 0.16 0.04 -0.02 0.05 -0.02 14 6 -0.02 -0.01 0.01 0.05 -0.04 0.03 0.04 0.05 -0.01 15 1 -0.02 0.05 -0.06 0.04 -0.10 0.06 0.04 0.09 -0.03 16 6 0.05 -0.05 0.03 -0.04 0.02 -0.03 0.07 0.02 0.08 17 1 0.08 -0.06 0.04 -0.05 0.03 -0.04 0.09 -0.06 0.11 18 6 0.05 -0.05 0.05 -0.06 0.01 -0.04 -0.05 0.01 0.15 19 1 0.04 -0.07 0.06 -0.06 0.01 -0.03 0.03 0.05 0.32 20 1 0.05 -0.05 0.05 -0.06 0.02 -0.04 -0.28 0.01 0.18 21 6 0.03 -0.05 0.05 -0.06 0.02 -0.04 -0.06 -0.02 -0.05 22 1 0.04 -0.07 0.03 -0.08 0.04 -0.03 -0.15 -0.03 -0.08 23 8 0.05 -0.08 0.01 -0.04 0.05 -0.02 0.07 0.08 0.03 24 1 -0.19 0.17 0.03 0.06 0.07 0.01 -0.02 0.07 -0.03 25 1 0.04 -0.01 0.04 0.00 0.05 -0.01 0.06 0.02 -0.01 26 8 -0.03 -0.01 -0.10 -0.04 0.00 -0.03 0.02 -0.01 0.00 27 6 0.01 0.06 0.02 -0.11 -0.02 0.05 0.03 -0.05 -0.01 28 1 0.21 0.02 -0.26 -0.23 0.00 0.25 0.01 -0.03 -0.05 29 1 0.16 0.30 0.27 -0.16 -0.21 -0.05 0.04 -0.05 0.01 30 1 -0.27 -0.07 0.09 -0.01 0.13 0.02 0.01 -0.09 0.00 31 6 0.00 0.04 0.00 0.00 -0.14 0.07 0.01 -0.03 0.01 32 1 0.01 0.05 0.14 -0.14 -0.28 0.32 -0.05 -0.08 0.07 33 1 0.07 -0.03 -0.04 0.25 -0.30 0.00 0.07 -0.09 -0.03 34 1 -0.09 0.12 -0.04 -0.04 0.00 -0.01 0.03 0.03 -0.02 35 8 0.04 -0.03 -0.05 0.15 -0.07 -0.02 -0.09 0.04 -0.01 36 17 -0.01 0.02 0.00 0.04 -0.02 0.00 -0.01 -0.10 -0.05 37 1 -0.09 0.11 0.27 0.10 0.07 0.24 0.01 0.04 -0.03 38 35 0.00 -0.01 -0.05 -0.01 0.00 -0.03 0.00 -0.02 -0.01 39 1 0.20 -0.08 0.05 0.18 -0.15 0.02 -0.11 0.08 -0.03 40 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 41 6 0.00 -0.01 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 -0.02 0.00 0.06 0.15 43 1 0.00 -0.01 0.00 -0.01 0.00 0.01 0.11 0.04 -0.08 44 1 0.00 -0.01 0.00 0.01 0.01 0.00 -0.10 -0.08 -0.04 45 1 0.01 -0.01 -0.01 0.00 -0.01 -0.03 -0.02 0.24 0.59 25 26 27 A A A Frequencies -- 320.6099 333.2304 369.1443 Red. masses -- 1.2370 2.1596 3.9395 Frc consts -- 0.0749 0.1413 0.3163 IR Inten -- 131.6860 1.4453 14.5713 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.01 -0.03 0.01 0.02 0.02 -0.02 2 6 0.00 0.02 0.01 0.02 0.00 -0.04 0.06 0.01 0.03 3 1 -0.02 0.01 0.01 0.02 0.15 -0.09 0.04 -0.07 0.05 4 1 0.01 0.03 0.03 0.03 -0.09 -0.16 0.03 0.08 0.10 5 6 -0.01 0.01 0.01 0.01 -0.01 0.08 0.15 0.06 -0.01 6 1 -0.02 0.02 0.01 0.01 -0.07 0.12 0.18 0.09 -0.02 7 6 0.02 -0.01 0.00 0.03 0.01 0.00 -0.03 0.05 -0.01 8 1 0.02 -0.01 0.00 0.14 0.06 -0.03 -0.06 0.06 0.00 9 6 0.01 0.00 0.00 -0.03 -0.05 -0.12 -0.05 -0.13 0.05 10 1 0.02 0.01 -0.01 -0.07 -0.02 -0.15 -0.12 -0.12 0.04 11 6 -0.01 0.02 -0.01 -0.05 -0.06 -0.01 -0.07 -0.14 0.08 12 6 0.00 0.02 -0.01 0.02 0.11 0.11 -0.09 -0.06 0.02 13 1 0.00 0.02 -0.01 0.22 0.30 0.02 -0.12 -0.09 0.03 14 6 0.01 0.01 0.00 0.01 0.00 0.02 -0.03 0.02 0.00 15 1 0.01 0.03 -0.03 0.00 0.01 -0.01 -0.04 -0.01 -0.02 16 6 0.03 0.00 0.03 0.01 -0.01 0.02 -0.06 0.07 -0.01 17 1 0.03 -0.03 0.04 0.03 -0.02 0.02 -0.04 0.03 0.00 18 6 -0.02 0.00 0.05 0.00 0.00 0.05 -0.09 0.15 0.04 19 1 0.01 0.01 0.11 0.02 0.01 0.09 0.05 0.29 0.22 20 1 -0.09 0.00 0.07 -0.05 0.01 0.05 -0.33 0.22 0.05 21 6 -0.02 -0.01 -0.01 0.01 -0.02 0.02 0.01 0.03 -0.06 22 1 -0.05 -0.01 -0.02 0.01 -0.03 0.01 0.01 0.04 -0.06 23 8 0.02 0.02 0.01 0.01 -0.02 0.01 -0.07 0.05 -0.05 24 1 -0.01 0.02 -0.01 -0.17 -0.14 0.03 -0.10 -0.19 0.11 25 1 0.02 0.00 0.00 -0.01 -0.03 0.00 0.05 0.01 -0.01 26 8 0.01 0.00 0.00 -0.02 0.03 0.12 0.10 0.00 -0.04 27 6 0.01 -0.02 0.00 -0.04 -0.04 0.01 -0.05 0.06 0.03 28 1 0.00 -0.01 -0.01 -0.20 -0.01 0.22 -0.02 0.05 0.04 29 1 0.01 -0.02 0.00 -0.12 -0.26 -0.14 -0.01 0.06 0.08 30 1 0.01 -0.03 0.00 0.12 0.07 -0.04 -0.10 0.10 0.04 31 6 0.00 -0.01 0.00 0.00 0.06 -0.06 0.19 0.07 -0.02 32 1 -0.01 -0.02 0.01 0.07 0.12 -0.26 0.18 0.06 -0.04 33 1 0.02 -0.03 -0.01 -0.19 0.13 -0.05 0.17 0.04 -0.05 34 1 0.01 0.01 -0.01 0.13 0.00 -0.03 0.25 0.10 -0.04 35 8 -0.03 0.02 -0.01 0.04 0.02 -0.02 0.06 -0.11 0.05 36 17 0.00 -0.03 -0.01 -0.01 0.00 0.00 -0.03 -0.05 -0.02 37 1 0.00 0.02 0.00 -0.09 0.19 0.37 -0.16 -0.01 -0.06 38 35 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 39 1 -0.04 0.03 -0.01 0.09 0.05 0.00 0.17 -0.12 0.11 40 8 0.01 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.01 -0.09 -0.24 0.00 0.00 0.00 0.00 -0.01 -0.02 43 1 -0.18 -0.08 0.12 0.00 0.00 0.00 -0.01 -0.01 0.01 44 1 0.16 0.13 0.05 0.00 0.00 0.00 0.02 0.01 0.00 45 1 0.03 -0.32 -0.82 0.00 0.01 0.03 0.00 -0.01 -0.03 28 29 30 A A A Frequencies -- 395.7529 408.6298 432.8600 Red. masses -- 3.2473 4.1605 2.4296 Frc consts -- 0.2997 0.4093 0.2682 IR Inten -- 8.4752 11.1340 45.3197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 0.03 0.03 -0.11 0.11 0.02 -0.02 0.02 2 6 0.01 0.16 -0.03 0.01 0.04 0.02 0.00 0.05 -0.01 3 1 0.07 0.36 -0.10 0.09 0.02 0.04 0.02 0.22 -0.07 4 1 -0.02 0.04 -0.22 -0.15 0.07 -0.02 0.00 -0.06 -0.17 5 6 0.04 0.14 0.02 0.02 0.10 -0.09 -0.05 0.02 0.05 6 1 0.02 0.18 0.00 0.02 0.14 -0.11 -0.08 0.02 0.05 7 6 0.09 -0.02 0.00 0.00 0.00 -0.02 0.07 -0.05 -0.05 8 1 0.09 -0.03 0.00 -0.08 -0.05 0.00 0.14 -0.07 -0.07 9 6 0.05 -0.08 0.03 0.08 -0.11 0.09 0.08 0.06 -0.06 10 1 0.09 -0.06 0.02 0.02 -0.08 0.05 0.29 0.02 0.02 11 6 -0.06 0.03 0.00 0.10 -0.01 -0.11 0.00 0.09 0.12 12 6 -0.07 -0.02 0.03 0.15 0.07 -0.10 -0.10 -0.05 -0.03 13 1 -0.10 -0.01 0.02 0.30 0.14 -0.12 -0.40 -0.25 0.04 14 6 -0.07 -0.06 0.01 -0.01 0.02 -0.05 -0.05 0.04 -0.01 15 1 -0.07 -0.04 -0.02 -0.01 -0.06 0.03 -0.05 0.04 -0.04 16 6 -0.04 -0.08 -0.03 -0.03 0.01 -0.01 -0.02 0.04 0.00 17 1 -0.06 -0.03 -0.04 -0.01 -0.03 0.01 0.01 0.02 0.01 18 6 -0.05 -0.15 -0.07 0.02 0.08 0.05 0.03 0.09 0.00 19 1 -0.17 -0.27 -0.22 0.13 0.20 0.16 0.09 0.17 0.06 20 1 0.17 -0.18 -0.09 -0.13 0.15 0.04 -0.06 0.12 0.00 21 6 -0.12 -0.02 0.03 0.11 -0.07 0.04 0.08 0.01 -0.01 22 1 -0.16 -0.02 0.03 0.21 -0.10 0.03 0.14 0.00 -0.01 23 8 -0.02 -0.02 -0.03 -0.05 -0.13 0.00 -0.02 -0.04 -0.02 24 1 -0.09 0.02 0.00 0.17 -0.05 -0.06 -0.01 0.13 0.08 25 1 0.00 0.08 0.03 0.07 -0.09 0.10 0.05 -0.03 0.03 26 8 0.04 0.04 -0.02 -0.17 0.11 -0.09 -0.09 0.02 0.04 27 6 0.00 -0.11 0.02 -0.10 -0.06 0.03 0.03 -0.10 0.01 28 1 -0.15 -0.04 0.01 -0.24 0.01 0.01 -0.07 -0.06 0.07 29 1 0.01 -0.27 0.02 -0.06 -0.24 0.07 0.02 -0.22 -0.01 30 1 -0.01 -0.16 0.02 -0.16 -0.11 0.04 0.04 -0.07 0.01 31 6 0.14 0.02 0.00 0.05 0.04 0.00 -0.04 0.00 -0.01 32 1 0.02 -0.11 0.02 0.01 -0.01 0.05 -0.05 -0.01 -0.05 33 1 0.24 -0.06 -0.04 0.15 0.02 0.01 -0.08 -0.02 -0.04 34 1 0.25 0.06 -0.03 0.03 0.04 0.00 0.02 0.02 -0.03 35 8 -0.07 0.01 -0.01 -0.07 0.03 0.05 0.08 -0.05 0.00 36 17 0.06 0.02 0.01 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 37 1 -0.02 -0.06 0.04 0.12 0.09 0.07 0.02 -0.15 -0.34 38 35 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 39 1 -0.02 0.07 0.00 -0.24 0.07 -0.04 0.32 0.05 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 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 43 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 -0.01 0.00 0.01 0.01 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 -0.01 31 32 33 A A A Frequencies -- 483.7127 506.0049 516.1018 Red. masses -- 2.1996 3.5132 3.8409 Frc consts -- 0.3032 0.5300 0.6028 IR Inten -- 16.7753 5.8850 22.4513 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.10 -0.05 -0.13 -0.08 0.01 0.05 0.03 2 6 0.02 0.12 -0.01 -0.17 0.00 -0.05 0.04 0.04 0.01 3 1 0.17 0.59 -0.16 -0.33 0.00 -0.08 0.14 0.11 -0.01 4 1 0.07 -0.19 -0.43 -0.21 0.03 -0.03 0.03 -0.02 -0.08 5 6 -0.08 0.02 0.06 -0.10 0.11 -0.01 0.00 0.00 -0.03 6 1 -0.17 0.09 0.02 -0.13 0.12 -0.02 -0.01 0.01 -0.04 7 6 -0.05 -0.01 0.01 0.07 0.10 0.02 0.00 -0.02 0.05 8 1 -0.09 -0.01 0.02 0.09 0.13 0.01 -0.02 -0.06 0.06 9 6 -0.05 0.01 0.02 0.02 -0.09 0.00 -0.03 0.03 0.01 10 1 -0.12 0.02 0.01 -0.07 -0.09 -0.01 -0.11 0.07 -0.04 11 6 0.01 -0.03 -0.02 -0.03 -0.07 0.00 0.02 -0.02 -0.05 12 6 0.03 0.01 -0.01 -0.05 0.04 -0.04 0.04 -0.08 0.10 13 1 0.11 0.08 -0.04 -0.05 -0.01 -0.01 0.12 -0.26 0.22 14 6 -0.01 -0.02 -0.03 0.00 0.12 0.01 -0.05 0.09 0.27 15 1 0.00 -0.03 0.00 0.00 0.15 -0.03 -0.07 -0.03 0.23 16 6 -0.02 -0.01 -0.04 0.06 0.06 0.07 -0.04 0.16 0.20 17 1 -0.01 -0.02 -0.03 0.09 0.08 0.07 0.10 0.25 0.19 18 6 0.00 0.05 0.00 0.09 0.00 0.01 0.06 0.02 0.01 19 1 0.06 0.10 0.09 0.04 -0.02 -0.10 -0.04 0.04 -0.35 20 1 -0.09 0.12 -0.02 0.18 -0.11 0.05 0.32 -0.25 0.09 21 6 0.04 -0.01 0.03 0.05 -0.03 -0.02 0.04 0.04 -0.01 22 1 0.10 -0.04 0.01 0.09 -0.01 0.00 0.04 0.02 -0.02 23 8 -0.01 -0.05 -0.02 0.02 -0.06 0.03 -0.10 -0.01 -0.09 24 1 0.03 -0.03 -0.02 -0.06 -0.14 0.05 0.03 0.01 -0.07 25 1 0.09 0.05 0.10 -0.10 -0.17 -0.07 0.06 0.07 0.03 26 8 0.12 -0.10 -0.03 0.17 0.05 -0.01 -0.02 0.00 -0.03 27 6 0.01 0.05 -0.01 -0.04 0.04 0.00 0.03 -0.04 0.00 28 1 0.14 -0.01 -0.02 -0.17 0.11 -0.02 0.04 -0.03 -0.05 29 1 0.00 0.19 0.00 -0.02 -0.09 0.01 0.00 0.01 -0.04 30 1 0.01 0.08 -0.01 -0.05 -0.03 0.00 0.08 -0.11 -0.01 31 6 -0.08 -0.03 0.00 -0.04 -0.09 0.03 0.00 0.01 0.00 32 1 -0.11 -0.06 0.02 -0.26 -0.32 0.10 0.02 0.04 0.02 33 1 -0.07 -0.07 -0.03 0.23 -0.14 0.06 0.01 0.03 0.02 34 1 -0.04 0.01 -0.02 0.03 -0.13 0.05 -0.05 0.00 0.01 35 8 0.01 0.01 0.00 0.02 -0.03 0.02 -0.04 0.03 -0.01 36 17 0.00 -0.03 -0.02 -0.01 0.03 0.03 0.00 -0.02 -0.02 37 1 -0.01 0.04 0.09 -0.12 0.09 -0.12 0.06 -0.09 -0.01 38 35 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 -0.03 -0.06 39 1 -0.07 -0.08 -0.02 0.10 0.04 0.05 -0.22 -0.07 -0.07 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 0.00 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 -0.01 -0.02 34 35 36 A A A Frequencies -- 532.9087 557.0283 585.4368 Red. masses -- 2.7495 3.3122 3.3168 Frc consts -- 0.4601 0.6055 0.6698 IR Inten -- 5.6495 8.7883 21.6069 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.02 0.11 0.14 0.03 0.05 0.01 2 6 0.02 0.03 0.00 0.10 -0.02 0.03 0.05 -0.02 0.01 3 1 0.07 -0.15 0.07 0.37 -0.05 0.08 0.11 -0.04 0.02 4 1 -0.04 0.14 0.12 0.08 -0.04 0.00 0.09 -0.04 0.02 5 6 -0.02 0.02 -0.15 0.02 -0.10 -0.11 -0.03 -0.06 -0.02 6 1 -0.07 -0.02 -0.13 -0.01 -0.18 -0.06 -0.06 -0.12 0.01 7 6 0.09 0.03 0.16 0.05 0.07 0.02 0.07 0.10 -0.11 8 1 0.13 -0.05 0.16 0.08 0.09 0.02 0.07 0.22 -0.12 9 6 -0.08 0.06 -0.04 0.03 -0.04 -0.03 0.14 -0.15 0.02 10 1 -0.24 0.09 -0.09 -0.01 -0.05 -0.02 0.25 -0.17 0.06 11 6 -0.05 -0.05 0.00 0.00 -0.03 0.02 -0.02 0.05 -0.03 12 6 -0.06 -0.05 0.08 -0.04 0.10 -0.12 0.00 -0.09 0.11 13 1 0.02 0.05 0.04 -0.08 0.09 -0.12 -0.03 -0.12 0.12 14 6 -0.03 -0.09 -0.01 -0.02 0.12 -0.09 -0.05 -0.12 0.09 15 1 -0.03 -0.05 -0.02 -0.02 0.13 -0.10 -0.05 -0.12 0.08 16 6 -0.02 -0.06 -0.07 0.00 0.04 0.05 -0.01 -0.06 -0.03 17 1 -0.05 -0.07 -0.07 0.02 0.01 0.06 -0.02 -0.05 -0.03 18 6 0.01 0.06 -0.01 -0.03 -0.07 0.04 0.03 0.04 -0.01 19 1 0.10 0.13 0.14 -0.15 -0.19 -0.13 0.09 0.10 0.07 20 1 -0.14 0.19 -0.05 0.19 -0.17 0.05 -0.05 0.14 -0.04 21 6 0.06 0.01 0.00 -0.10 0.02 0.11 0.06 0.04 0.00 22 1 0.10 0.01 0.00 -0.12 -0.06 0.06 0.07 0.04 0.00 23 8 0.02 0.01 0.02 -0.03 -0.03 -0.04 0.01 0.04 -0.01 24 1 -0.09 -0.05 -0.01 -0.01 -0.11 0.08 -0.07 0.03 -0.02 25 1 0.03 0.02 0.02 0.01 0.20 0.11 0.04 0.08 0.00 26 8 0.03 0.10 -0.03 0.03 0.07 0.03 0.07 0.05 0.05 27 6 0.08 -0.11 0.00 -0.03 0.03 0.00 -0.09 0.11 -0.02 28 1 -0.08 0.00 -0.14 -0.14 0.09 -0.02 -0.22 0.16 0.07 29 1 -0.01 -0.13 -0.14 -0.03 -0.07 -0.02 0.01 -0.12 0.12 30 1 0.24 -0.37 -0.03 -0.02 -0.02 0.00 -0.25 0.22 0.02 31 6 -0.06 -0.03 0.02 -0.08 -0.03 0.01 -0.10 -0.05 0.00 32 1 -0.09 -0.06 0.15 0.02 0.07 0.12 -0.07 -0.02 0.06 33 1 0.14 0.04 0.13 -0.02 0.07 0.11 -0.07 0.00 0.06 34 1 -0.26 -0.12 0.08 -0.33 -0.10 0.06 -0.22 -0.10 0.03 35 8 0.01 0.02 -0.03 0.06 -0.06 0.03 -0.11 0.03 -0.01 36 17 -0.01 -0.01 -0.01 0.02 -0.05 -0.05 0.00 -0.02 -0.01 37 1 -0.09 -0.02 0.20 -0.09 0.14 -0.16 0.12 -0.18 0.11 38 35 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 39 1 -0.06 -0.14 -0.03 0.22 0.05 0.09 0.05 0.34 -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 -0.01 37 38 39 A A A Frequencies -- 636.5430 662.7125 708.7417 Red. masses -- 3.2648 4.3521 3.4776 Frc consts -- 0.7794 1.1262 1.0292 IR Inten -- 1.9837 42.7986 24.3625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 -0.09 -0.15 0.00 0.11 0.00 -0.04 0.04 2 6 -0.05 -0.01 -0.04 -0.12 -0.09 -0.03 0.00 -0.01 0.03 3 1 -0.18 -0.06 -0.04 -0.07 -0.04 -0.04 0.10 0.10 0.00 4 1 -0.01 0.04 0.05 -0.20 -0.09 -0.08 -0.05 -0.08 -0.10 5 6 -0.01 0.03 0.04 0.01 0.03 0.01 0.00 0.01 -0.03 6 1 0.03 0.04 0.03 0.09 0.02 0.01 -0.02 0.02 -0.03 7 6 -0.02 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.04 8 1 -0.03 -0.02 0.00 0.01 0.00 -0.01 0.03 -0.01 0.03 9 6 0.00 0.01 0.01 -0.02 0.00 0.00 -0.03 -0.01 0.00 10 1 0.01 0.02 0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 11 6 0.01 0.00 0.00 -0.03 0.01 0.02 -0.07 0.03 0.05 12 6 0.00 0.00 -0.03 0.02 -0.04 0.08 0.03 -0.02 0.02 13 1 0.07 0.22 -0.14 -0.09 -0.19 0.15 -0.11 0.06 -0.04 14 6 -0.10 -0.13 -0.13 0.20 0.04 0.07 0.32 -0.11 -0.12 15 1 -0.11 -0.18 -0.11 0.22 0.10 0.05 0.30 -0.21 -0.15 16 6 -0.06 -0.05 0.09 0.09 0.00 -0.11 -0.03 0.05 0.10 17 1 -0.07 -0.26 0.17 0.05 0.11 -0.15 -0.08 -0.07 0.14 18 6 0.19 0.04 0.12 -0.01 0.10 -0.06 -0.01 0.00 0.02 19 1 0.04 -0.02 -0.26 -0.09 -0.08 0.03 -0.02 0.08 -0.19 20 1 0.55 -0.08 0.12 0.13 0.33 -0.19 0.10 -0.20 0.10 21 6 0.08 0.14 0.11 -0.05 0.14 0.26 0.04 -0.05 -0.07 22 1 -0.04 0.09 0.06 0.13 0.04 0.21 0.06 -0.04 -0.07 23 8 -0.05 0.05 -0.03 0.04 -0.05 0.03 -0.13 0.04 -0.07 24 1 0.04 0.01 0.01 -0.09 0.04 -0.02 -0.12 0.04 0.03 25 1 -0.15 0.11 -0.12 -0.36 0.15 0.02 0.11 -0.06 0.06 26 8 -0.01 -0.02 0.00 -0.01 0.00 0.01 0.01 0.02 -0.01 27 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 28 1 0.04 -0.03 0.01 0.01 -0.02 0.01 -0.01 0.01 -0.03 29 1 0.01 0.02 0.01 0.01 -0.01 0.01 -0.02 0.00 -0.03 30 1 0.00 0.01 0.00 0.00 0.00 0.00 0.06 -0.07 0.00 31 6 0.03 0.01 0.00 0.07 0.02 0.01 0.00 0.00 0.00 32 1 -0.01 -0.03 -0.05 0.00 -0.06 -0.03 -0.01 -0.01 0.03 33 1 0.02 -0.02 -0.03 0.11 -0.02 -0.02 0.04 0.02 0.02 34 1 0.14 0.03 -0.01 0.18 0.03 0.00 -0.04 -0.02 0.01 35 8 0.02 -0.02 0.01 -0.04 0.04 -0.04 -0.08 0.01 -0.08 36 17 -0.01 -0.05 -0.06 0.01 -0.07 -0.09 0.00 0.01 0.02 37 1 0.02 -0.01 0.25 -0.01 -0.02 -0.18 -0.01 0.00 -0.04 38 35 0.00 0.01 0.02 0.00 0.00 -0.01 -0.01 0.01 0.01 39 1 0.00 -0.04 0.01 -0.07 -0.01 -0.04 0.42 0.44 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 0.01 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 0.01 0.00 0.00 0.00 0.00 0.01 0.01 40 41 42 A A A Frequencies -- 724.3209 788.6535 832.6431 Red. masses -- 1.3140 5.0995 2.6978 Frc consts -- 0.4062 1.8688 1.1020 IR Inten -- 141.4189 7.7260 29.3400 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.16 -0.08 -0.16 -0.02 0.01 -0.01 2 6 -0.01 0.02 -0.01 0.09 0.10 -0.06 0.01 0.19 -0.09 3 1 -0.04 -0.03 0.00 -0.21 -0.17 0.00 -0.07 -0.24 0.05 4 1 -0.01 0.05 0.03 0.14 0.26 0.21 -0.07 0.48 0.27 5 6 0.00 0.01 -0.01 -0.01 0.04 0.02 0.03 0.00 -0.09 6 1 0.00 0.01 -0.01 -0.05 0.04 0.03 -0.08 -0.18 0.02 7 6 -0.05 -0.01 0.07 -0.01 -0.01 0.00 -0.07 -0.06 -0.04 8 1 -0.04 -0.05 0.07 -0.01 0.01 0.00 -0.06 0.10 -0.05 9 6 -0.03 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 10 1 -0.06 -0.02 0.03 -0.03 0.02 -0.05 0.11 -0.06 0.04 11 6 0.02 0.01 -0.03 -0.01 0.01 0.01 -0.01 0.01 0.02 12 6 0.04 0.00 -0.02 0.02 0.03 0.00 0.03 0.00 -0.01 13 1 0.11 -0.01 -0.01 -0.09 -0.11 0.07 -0.03 0.01 -0.02 14 6 -0.07 0.02 0.05 0.05 0.04 0.04 0.03 -0.03 -0.03 15 1 -0.06 0.02 0.08 0.04 -0.04 0.05 0.02 -0.13 -0.03 16 6 0.00 -0.01 -0.02 -0.13 0.05 -0.07 -0.03 0.03 0.05 17 1 0.02 0.03 -0.03 -0.13 0.10 -0.09 -0.01 0.03 0.06 18 6 0.00 0.00 -0.01 -0.09 -0.05 0.03 -0.02 0.08 -0.03 19 1 0.01 -0.01 0.04 -0.05 0.08 -0.10 -0.05 0.09 -0.16 20 1 -0.02 0.06 -0.03 0.10 0.08 -0.06 0.07 0.01 -0.02 21 6 -0.01 0.01 0.02 0.08 -0.26 0.36 -0.03 0.01 -0.02 22 1 -0.01 0.01 0.02 -0.05 -0.21 0.40 0.05 0.02 -0.02 23 8 0.03 -0.02 0.02 -0.02 0.15 -0.06 0.04 -0.14 0.05 24 1 0.09 -0.02 0.00 -0.06 0.00 0.01 -0.03 0.02 0.01 25 1 -0.03 0.01 -0.02 0.07 0.00 -0.21 -0.10 -0.05 0.00 26 8 0.00 -0.02 -0.01 0.03 -0.01 0.01 0.05 -0.03 0.15 27 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.04 -0.02 28 1 0.05 -0.03 -0.03 0.02 -0.02 0.01 0.22 -0.19 0.13 29 1 -0.06 0.11 -0.07 0.00 0.02 0.01 0.03 0.12 0.06 30 1 0.09 -0.06 -0.01 -0.01 0.02 0.00 -0.07 0.22 -0.01 31 6 0.02 0.01 0.00 -0.07 -0.02 0.00 0.02 -0.01 -0.03 32 1 0.02 0.01 0.00 -0.07 -0.03 -0.02 0.10 0.09 0.12 33 1 0.01 0.01 0.00 -0.10 -0.03 -0.02 0.11 0.12 0.10 34 1 0.02 0.01 0.00 -0.04 -0.01 -0.01 -0.28 -0.09 0.02 35 8 -0.03 -0.05 -0.01 0.00 0.00 0.00 0.00 0.03 -0.01 36 17 0.00 0.00 -0.01 -0.01 0.01 -0.03 0.00 0.00 0.00 37 1 0.05 -0.01 0.04 0.02 0.03 -0.21 0.04 -0.01 -0.02 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.60 0.71 0.10 -0.01 -0.05 0.01 -0.05 -0.06 -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 43 44 45 A A A Frequencies -- 861.5578 877.9386 907.3901 Red. masses -- 2.8178 1.9294 2.5175 Frc consts -- 1.2324 0.8762 1.2213 IR Inten -- 9.3855 4.6814 26.4668 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 -0.06 0.01 0.00 -0.04 -0.02 -0.03 0.04 2 6 0.08 0.00 0.00 0.03 0.05 0.00 -0.09 -0.01 0.03 3 1 -0.03 -0.05 0.01 -0.05 0.00 0.01 -0.05 0.15 -0.02 4 1 0.19 0.01 0.08 0.07 0.08 0.06 -0.14 -0.11 -0.13 5 6 0.01 -0.01 0.09 0.00 -0.03 0.03 -0.02 -0.03 -0.05 6 1 0.09 0.08 0.03 0.00 0.02 0.00 -0.16 -0.07 -0.03 7 6 0.07 0.05 -0.02 0.02 -0.01 0.11 0.00 -0.05 0.07 8 1 0.05 -0.02 -0.01 0.13 -0.21 0.09 0.11 -0.18 0.05 9 6 -0.01 0.04 0.05 0.04 -0.08 -0.07 0.08 -0.02 -0.06 10 1 0.01 -0.06 0.16 -0.02 0.00 -0.17 0.20 0.02 -0.09 11 6 -0.01 -0.04 0.00 -0.01 0.03 0.01 0.03 0.04 -0.06 12 6 -0.05 -0.08 -0.01 0.06 0.08 0.03 -0.07 -0.06 0.03 13 1 0.16 0.17 -0.12 -0.26 -0.18 0.13 0.01 0.10 -0.04 14 6 0.01 -0.04 -0.05 0.02 -0.01 0.00 -0.04 -0.04 -0.06 15 1 -0.01 -0.09 -0.12 0.00 -0.11 0.02 -0.04 0.04 -0.16 16 6 -0.02 0.09 0.07 -0.04 -0.03 -0.01 0.04 0.06 0.06 17 1 0.08 0.09 0.08 -0.08 -0.08 0.00 0.16 0.03 0.08 18 6 -0.13 0.12 -0.05 0.03 0.02 0.02 -0.09 0.05 -0.04 19 1 -0.27 0.05 -0.33 -0.02 -0.02 -0.04 -0.10 0.12 -0.22 20 1 0.17 -0.02 -0.04 0.10 0.04 0.00 0.02 -0.09 0.00 21 6 -0.08 0.04 0.03 -0.03 0.05 -0.03 0.01 -0.09 0.04 22 1 -0.05 0.08 0.05 -0.13 0.05 -0.04 0.23 -0.08 0.07 23 8 0.11 -0.11 0.04 0.00 -0.07 0.04 0.10 0.07 -0.05 24 1 0.11 0.01 -0.01 -0.23 -0.05 0.04 0.03 0.05 -0.06 25 1 0.02 -0.08 -0.05 -0.01 -0.07 -0.02 0.05 0.09 0.00 26 8 -0.02 0.01 -0.09 -0.02 -0.04 -0.06 -0.02 -0.04 0.03 27 6 0.03 0.02 0.00 -0.06 0.10 0.03 -0.07 0.08 0.02 28 1 -0.17 0.14 -0.06 -0.19 0.22 -0.21 -0.06 0.11 -0.13 29 1 0.06 -0.19 0.02 -0.21 0.16 -0.21 -0.20 0.23 -0.17 30 1 -0.01 -0.12 0.02 0.17 -0.23 -0.02 0.12 -0.09 -0.03 31 6 -0.06 -0.04 0.03 0.01 -0.01 0.02 0.09 0.03 -0.03 32 1 -0.03 -0.01 -0.12 0.10 0.08 -0.03 0.16 0.10 0.12 33 1 -0.29 -0.14 -0.11 -0.15 -0.04 -0.04 0.21 0.14 0.10 34 1 0.14 0.09 -0.05 0.03 0.07 -0.03 -0.14 -0.05 0.03 35 8 -0.01 0.02 -0.02 0.00 0.01 0.00 0.03 -0.03 0.04 36 17 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.15 0.00 0.31 0.21 -0.04 -0.35 0.01 -0.11 0.25 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.04 0.08 -0.01 -0.07 -0.13 -0.01 -0.15 0.03 -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 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 920.4939 930.3308 934.5742 Red. masses -- 1.9257 2.0018 3.1296 Frc consts -- 0.9614 1.0208 1.6105 IR Inten -- 14.3408 69.5820 137.7615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.10 0.06 -0.01 -0.04 -0.05 0.01 0.04 0.02 2 6 -0.03 0.07 -0.10 -0.06 0.08 0.06 -0.01 -0.09 0.00 3 1 -0.09 -0.22 0.00 -0.17 0.24 -0.01 0.08 -0.03 -0.01 4 1 -0.06 0.27 0.17 -0.06 -0.01 -0.08 0.04 -0.14 -0.05 5 6 0.02 -0.04 0.04 0.01 -0.10 0.01 -0.03 0.04 -0.02 6 1 0.19 -0.06 0.05 -0.28 -0.09 0.00 0.04 0.04 -0.02 7 6 0.04 0.00 0.01 0.05 0.01 -0.01 -0.03 -0.03 0.02 8 1 0.08 -0.07 0.01 0.02 0.00 -0.01 0.01 -0.06 0.02 9 6 0.02 0.02 0.01 0.01 0.04 0.04 0.04 -0.01 -0.01 10 1 0.07 -0.01 0.06 0.05 -0.03 0.13 0.16 -0.12 0.11 11 6 0.01 -0.02 0.01 0.02 -0.08 0.08 0.00 -0.10 0.22 12 6 -0.04 -0.02 -0.03 0.00 -0.03 -0.03 0.09 0.03 -0.12 13 1 0.07 0.11 -0.09 0.12 0.04 -0.05 -0.01 0.08 -0.16 14 6 0.02 0.00 0.01 0.00 0.04 0.02 -0.09 -0.03 0.04 15 1 0.02 0.03 -0.02 0.01 0.10 0.07 -0.09 -0.20 0.22 16 6 0.01 0.01 0.05 0.01 -0.01 -0.05 -0.03 0.02 0.04 17 1 -0.01 0.09 0.02 -0.04 0.00 -0.06 0.09 0.04 0.05 18 6 0.03 -0.07 -0.06 0.06 0.01 0.03 -0.05 -0.01 -0.03 19 1 0.22 0.13 0.17 0.03 -0.05 0.04 0.00 0.09 -0.06 20 1 -0.30 -0.05 -0.01 0.11 0.10 -0.02 -0.09 -0.08 0.01 21 6 0.07 -0.06 0.00 -0.02 -0.01 0.02 0.02 -0.02 0.00 22 1 0.30 -0.09 0.01 -0.16 0.00 0.01 0.11 -0.01 0.02 23 8 -0.04 0.00 -0.02 -0.04 0.01 0.01 0.10 0.02 -0.02 24 1 0.07 -0.01 0.02 0.11 -0.08 0.09 -0.07 -0.23 0.30 25 1 -0.25 0.15 0.02 0.06 -0.09 -0.02 0.01 0.15 -0.02 26 8 -0.01 -0.04 -0.03 -0.02 -0.02 -0.02 0.00 0.00 0.02 27 6 0.00 0.05 0.01 0.02 0.03 -0.01 -0.03 0.01 0.01 28 1 -0.15 0.15 -0.09 -0.14 0.12 -0.03 0.05 -0.02 -0.03 29 1 -0.04 -0.04 -0.05 0.06 -0.14 0.03 -0.10 0.15 -0.07 30 1 0.03 -0.11 0.00 -0.06 -0.03 0.01 0.07 -0.01 -0.01 31 6 -0.01 -0.03 0.05 0.09 -0.04 -0.02 -0.01 0.05 -0.01 32 1 0.09 0.06 -0.12 0.43 0.32 0.17 -0.21 -0.17 -0.02 33 1 -0.29 -0.13 -0.11 -0.06 0.14 0.09 0.22 0.01 0.01 34 1 0.17 0.13 -0.05 -0.35 -0.01 -0.02 0.14 -0.04 0.04 35 8 -0.01 0.01 -0.01 -0.04 0.05 -0.07 -0.07 0.11 -0.15 36 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.12 0.04 0.13 -0.15 0.07 0.08 0.09 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 0.01 -0.01 0.00 0.11 -0.04 0.02 0.21 -0.35 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 0.00 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 49 50 51 A A A Frequencies -- 956.8757 979.4242 997.4695 Red. masses -- 1.9900 2.1399 2.2493 Frc consts -- 1.0735 1.2094 1.3186 IR Inten -- 63.5533 96.4394 36.1892 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.01 -0.05 -0.06 0.10 0.01 -0.12 0.01 2 6 0.07 0.01 -0.02 -0.03 0.04 -0.03 0.01 0.05 0.00 3 1 0.11 -0.10 0.03 0.08 -0.09 0.03 -0.03 0.01 0.01 4 1 0.02 0.07 0.06 -0.25 0.14 0.00 -0.17 0.12 -0.01 5 6 0.01 0.07 -0.02 0.06 -0.01 -0.01 0.05 0.02 0.00 6 1 0.08 0.05 -0.01 0.25 -0.02 -0.01 0.02 0.03 -0.01 7 6 -0.03 -0.05 0.03 -0.02 0.02 0.01 -0.01 0.00 0.00 8 1 0.10 -0.15 0.01 -0.12 0.09 0.03 0.06 -0.03 -0.02 9 6 0.09 0.02 -0.02 0.03 0.00 0.00 -0.01 -0.01 -0.02 10 1 0.39 -0.12 0.16 -0.13 0.09 -0.11 0.03 0.02 -0.04 11 6 0.06 -0.06 0.02 0.05 -0.05 0.04 -0.04 0.05 0.01 12 6 -0.07 -0.08 0.04 0.03 0.00 0.08 0.00 0.02 -0.10 13 1 0.13 0.05 0.00 -0.05 -0.18 0.17 0.02 0.16 -0.18 14 6 0.02 0.06 -0.02 -0.07 0.04 -0.07 0.00 -0.05 0.09 15 1 0.04 0.23 -0.12 -0.05 0.19 -0.08 0.04 0.03 0.28 16 6 0.04 0.01 -0.05 0.04 -0.02 -0.06 0.07 -0.06 0.00 17 1 -0.06 0.03 -0.07 0.10 -0.22 0.02 0.13 -0.09 0.03 18 6 0.03 -0.02 0.03 0.00 0.09 0.06 -0.12 -0.02 0.01 19 1 -0.03 -0.17 0.12 -0.15 0.00 -0.26 -0.33 -0.37 0.05 20 1 0.06 0.07 -0.01 0.30 -0.06 0.07 0.01 -0.12 0.03 21 6 -0.03 0.04 0.00 -0.04 -0.08 -0.05 0.09 0.14 0.00 22 1 -0.18 0.04 -0.02 0.03 -0.16 -0.09 0.44 0.15 0.03 23 8 -0.10 0.00 0.01 0.04 0.07 -0.04 -0.04 0.06 -0.02 24 1 0.17 -0.01 -0.01 -0.01 -0.09 0.06 -0.04 0.01 0.04 25 1 0.05 -0.15 0.04 0.06 -0.03 0.10 0.03 -0.17 0.04 26 8 0.01 -0.01 0.04 0.01 0.01 -0.01 0.01 0.01 0.00 27 6 -0.07 0.02 0.03 0.00 -0.04 -0.01 -0.01 -0.01 0.01 28 1 0.09 -0.04 -0.09 0.10 -0.10 0.07 0.04 -0.03 -0.02 29 1 -0.21 0.30 -0.16 0.04 0.02 0.05 -0.05 0.08 -0.04 30 1 0.17 -0.05 -0.03 -0.04 0.09 0.00 0.06 -0.03 0.00 31 6 -0.05 0.02 0.00 -0.04 -0.05 0.05 -0.03 -0.06 0.01 32 1 -0.21 -0.14 -0.05 0.05 0.03 -0.12 0.11 0.09 -0.01 33 1 0.05 -0.04 -0.02 -0.33 -0.16 -0.12 -0.23 -0.05 -0.03 34 1 0.08 -0.02 0.02 0.11 0.11 -0.06 -0.12 0.03 -0.04 35 8 -0.01 0.04 -0.03 -0.03 0.02 -0.05 0.01 -0.01 0.02 36 17 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 37 1 -0.20 0.02 0.22 0.13 -0.08 -0.06 -0.01 0.03 0.06 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.11 0.09 -0.10 0.05 0.02 -0.01 0.05 -0.15 0.08 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 -0.01 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 -0.01 52 53 54 A A A Frequencies -- 1009.7527 1015.1784 1028.1993 Red. masses -- 2.1028 1.8047 1.8313 Frc consts -- 1.2632 1.0958 1.1407 IR Inten -- 2.0137 8.7153 2.2765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.04 -0.01 0.03 -0.02 0.02 -0.06 0.02 2 6 0.00 0.01 -0.02 -0.04 -0.01 0.04 -0.02 0.01 0.01 3 1 0.14 -0.08 0.03 -0.06 0.12 -0.01 0.05 0.02 0.02 4 1 -0.08 0.05 0.01 -0.05 -0.09 -0.08 -0.18 0.04 -0.05 5 6 0.01 0.01 -0.03 0.04 -0.03 0.02 0.05 0.02 -0.03 6 1 0.13 -0.04 0.00 0.04 0.03 -0.02 0.10 0.02 -0.03 7 6 0.04 -0.04 -0.02 -0.08 0.08 -0.02 0.00 -0.02 0.01 8 1 0.15 -0.11 -0.04 0.06 0.06 -0.04 0.00 -0.01 0.01 9 6 -0.05 0.02 0.01 0.02 -0.02 -0.04 -0.01 -0.04 -0.02 10 1 0.08 0.01 0.04 0.26 -0.31 0.27 -0.14 0.17 -0.24 11 6 -0.07 0.06 -0.02 -0.02 0.01 -0.02 -0.04 0.07 0.03 12 6 -0.01 0.00 -0.11 -0.02 0.02 -0.04 0.04 -0.07 -0.03 13 1 0.11 0.17 -0.19 -0.04 0.07 -0.07 0.05 0.11 -0.13 14 6 0.04 -0.03 0.12 0.02 -0.03 0.04 -0.04 -0.04 -0.04 15 1 0.09 0.02 0.38 0.02 -0.10 0.08 -0.06 -0.18 -0.05 16 6 0.00 -0.07 -0.05 -0.02 0.00 0.02 0.05 0.14 0.01 17 1 0.03 -0.10 -0.03 0.00 0.04 0.00 0.08 0.40 -0.09 18 6 0.06 0.10 0.04 0.04 0.01 -0.02 0.09 -0.03 -0.03 19 1 0.04 0.22 -0.25 0.14 0.19 -0.04 0.17 -0.08 0.29 20 1 0.30 0.17 -0.04 -0.01 0.09 -0.05 -0.10 0.15 -0.08 21 6 -0.07 -0.09 -0.04 -0.03 -0.04 0.01 -0.08 0.01 0.03 22 1 -0.30 -0.16 -0.10 -0.17 -0.02 0.01 -0.31 0.03 0.03 23 8 0.00 0.03 -0.01 0.02 0.00 0.00 -0.01 0.01 -0.01 24 1 0.04 0.10 -0.03 -0.05 -0.01 -0.01 -0.10 0.02 0.07 25 1 0.09 -0.03 0.07 0.01 0.07 -0.03 0.09 -0.08 0.04 26 8 0.00 -0.04 0.04 0.03 0.10 -0.04 0.01 0.00 0.01 27 6 0.00 0.06 0.00 -0.02 -0.11 0.05 -0.01 0.01 -0.01 28 1 -0.15 0.15 -0.08 0.31 -0.26 0.01 -0.01 0.01 0.01 29 1 -0.01 -0.07 -0.04 -0.14 0.30 -0.10 0.01 0.00 0.01 30 1 0.00 -0.08 0.00 0.24 -0.06 -0.01 -0.03 0.04 0.00 31 6 -0.02 0.03 0.00 0.00 -0.06 0.03 -0.03 -0.03 0.01 32 1 -0.15 -0.11 -0.05 0.18 0.13 -0.02 0.02 0.02 -0.04 33 1 0.08 -0.03 -0.02 -0.28 -0.07 -0.05 -0.14 -0.06 -0.04 34 1 0.11 -0.01 0.02 -0.06 0.07 -0.05 -0.01 0.03 -0.03 35 8 0.02 -0.02 0.04 0.02 0.01 0.02 -0.01 -0.01 0.00 36 17 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.17 0.12 0.06 -0.05 0.05 -0.03 0.23 -0.20 0.21 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.04 -0.09 0.07 -0.12 0.02 -0.05 0.11 -0.19 0.12 40 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 41 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 42 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -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 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 45 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 55 56 57 A A A Frequencies -- 1053.4476 1060.1746 1064.5101 Red. masses -- 1.7633 2.6655 2.2233 Frc consts -- 1.1530 1.7652 1.4844 IR Inten -- 23.3167 187.9998 45.2719 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.04 -0.01 0.01 0.00 -0.07 0.03 -0.03 2 6 -0.03 0.00 -0.03 0.01 0.00 0.00 0.09 0.00 0.00 3 1 -0.01 -0.05 -0.01 0.00 0.00 0.00 -0.02 -0.05 0.00 4 1 -0.12 0.05 -0.01 0.03 -0.01 0.01 0.37 -0.02 0.13 5 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.07 6 1 0.03 -0.06 0.04 -0.01 0.00 0.00 -0.20 0.01 0.06 7 6 -0.01 0.02 -0.09 0.00 0.00 0.00 -0.03 0.04 -0.03 8 1 0.27 -0.10 -0.14 -0.01 0.01 0.00 0.06 0.00 -0.05 9 6 -0.12 0.01 0.01 0.00 0.00 0.00 -0.02 -0.04 -0.02 10 1 0.16 -0.42 0.48 -0.01 0.01 -0.02 -0.08 -0.01 -0.06 11 6 -0.07 0.00 0.00 0.00 0.00 0.00 -0.04 0.07 0.03 12 6 0.10 -0.02 0.04 0.00 0.00 -0.01 0.07 -0.06 0.00 13 1 0.14 -0.17 0.12 0.01 0.00 0.00 0.15 -0.01 -0.03 14 6 -0.04 0.03 -0.07 0.00 0.00 0.01 -0.04 0.04 -0.05 15 1 -0.06 -0.08 -0.03 0.00 0.02 0.00 0.03 0.34 0.07 16 6 -0.02 0.06 -0.05 0.01 -0.02 0.00 0.15 -0.04 0.01 17 1 0.01 0.03 -0.04 0.01 -0.03 0.01 0.08 -0.13 0.04 18 6 0.00 -0.03 0.05 0.00 0.01 0.00 -0.01 0.06 -0.04 19 1 -0.08 -0.18 0.08 -0.01 0.02 -0.03 0.00 0.11 -0.12 20 1 0.02 -0.10 0.08 0.03 0.00 0.00 0.05 0.03 -0.04 21 6 0.02 0.01 -0.01 0.00 -0.01 0.00 -0.03 -0.08 0.01 22 1 0.05 -0.03 -0.04 0.01 -0.01 0.00 0.15 -0.10 0.02 23 8 0.02 0.02 -0.02 -0.01 0.00 0.00 -0.10 -0.01 0.02 24 1 -0.03 0.08 -0.05 0.00 -0.01 0.01 -0.09 -0.02 0.09 25 1 0.05 0.02 0.03 -0.02 0.00 0.00 -0.26 -0.07 -0.02 26 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.01 0.04 -0.04 27 6 0.04 0.02 0.05 0.00 0.00 0.00 0.01 -0.03 0.03 28 1 -0.12 0.14 -0.14 0.01 -0.01 0.00 0.05 -0.04 -0.03 29 1 -0.04 -0.10 -0.10 0.00 0.01 0.00 -0.05 0.05 -0.05 30 1 0.15 -0.26 0.03 0.00 0.00 0.00 0.12 -0.10 0.01 31 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.02 -0.03 32 1 -0.02 -0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.08 33 1 0.05 0.02 0.02 0.01 0.00 0.00 0.14 0.09 0.06 34 1 -0.03 -0.03 0.01 0.00 0.00 0.00 -0.07 -0.06 0.03 35 8 0.02 0.01 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 36 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.17 -0.08 -0.06 -0.01 0.01 0.00 0.30 -0.23 0.20 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.05 0.03 -0.01 0.01 -0.02 0.01 0.12 -0.22 0.14 40 8 0.00 0.01 0.00 -0.09 0.21 -0.09 0.01 -0.01 0.00 41 6 0.00 -0.01 0.00 0.03 -0.24 0.10 0.00 0.01 0.00 42 1 0.01 -0.02 0.01 0.32 -0.54 0.22 -0.01 0.02 -0.01 43 1 0.00 0.00 0.00 0.18 0.13 -0.08 -0.01 0.00 0.00 44 1 0.01 0.01 0.00 0.16 0.16 -0.03 -0.01 0.00 0.00 45 1 0.01 -0.01 0.01 0.44 -0.32 0.14 -0.01 0.01 0.00 58 59 60 A A A Frequencies -- 1098.5313 1102.6801 1107.5653 Red. masses -- 1.5072 2.1248 2.7339 Frc consts -- 1.0717 1.5222 1.9759 IR Inten -- 9.5220 64.5665 3.7378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.04 0.05 -0.09 0.10 0.13 -0.01 2 6 0.02 0.00 -0.02 -0.05 -0.01 0.07 -0.10 -0.01 -0.03 3 1 0.01 -0.05 0.00 -0.01 0.23 -0.01 -0.14 0.01 -0.04 4 1 0.06 0.02 0.04 -0.21 -0.10 -0.15 -0.03 -0.05 -0.04 5 6 -0.03 -0.01 0.02 0.12 0.05 -0.08 -0.06 -0.09 -0.03 6 1 -0.06 -0.03 0.03 0.25 0.11 -0.12 0.07 -0.11 -0.02 7 6 -0.01 0.02 0.00 0.02 -0.07 0.00 0.02 -0.03 0.03 8 1 -0.02 0.02 0.00 0.07 -0.09 -0.01 0.04 0.03 0.02 9 6 0.01 0.00 0.00 -0.04 0.01 0.01 0.02 -0.03 -0.02 10 1 0.00 0.00 0.00 0.01 -0.04 0.06 0.02 0.12 -0.17 11 6 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.08 0.00 12 6 -0.01 0.01 -0.01 0.04 -0.01 0.02 0.01 -0.11 -0.02 13 1 -0.06 0.03 -0.02 0.15 -0.12 0.09 0.31 0.00 -0.04 14 6 0.00 -0.02 0.01 -0.01 0.06 -0.04 0.04 0.08 -0.01 15 1 -0.01 -0.08 0.00 0.04 0.29 -0.02 0.06 0.12 0.04 16 6 0.00 0.02 -0.02 0.03 -0.09 0.08 -0.07 0.03 -0.10 17 1 0.04 0.07 -0.03 -0.07 -0.27 0.14 -0.21 0.04 -0.12 18 6 0.01 0.01 0.02 -0.04 0.00 -0.08 -0.07 -0.01 0.10 19 1 -0.03 -0.07 0.03 0.13 0.30 -0.13 -0.22 -0.18 -0.06 20 1 0.05 0.02 0.01 -0.17 -0.03 -0.05 0.15 -0.13 0.12 21 6 0.00 -0.01 -0.01 0.01 0.01 0.04 0.10 -0.01 -0.03 22 1 0.02 -0.05 -0.04 -0.04 0.18 0.15 -0.01 -0.08 -0.09 23 8 0.00 0.01 -0.01 -0.03 -0.02 0.03 0.00 -0.08 0.05 24 1 -0.01 -0.01 0.00 0.03 0.02 0.01 -0.02 0.02 0.06 25 1 -0.04 -0.02 0.02 0.13 0.07 -0.07 0.24 0.12 0.03 26 8 0.00 0.00 -0.01 0.00 -0.01 0.05 0.03 0.07 -0.02 27 6 0.00 -0.01 0.00 -0.01 0.04 -0.02 -0.04 -0.02 -0.02 28 1 0.01 -0.01 0.00 -0.07 0.07 -0.02 0.11 -0.11 0.06 29 1 0.00 0.00 0.00 0.01 -0.05 0.00 -0.03 0.14 0.02 30 1 0.01 -0.01 0.00 -0.05 0.02 0.00 -0.03 0.15 -0.03 31 6 0.01 0.01 0.00 -0.05 -0.04 0.01 0.04 0.02 0.05 32 1 0.00 0.00 0.02 -0.03 -0.02 -0.06 0.05 0.02 -0.08 33 1 0.05 0.02 0.01 -0.16 -0.09 -0.05 -0.03 -0.07 -0.05 34 1 0.01 -0.01 0.01 -0.06 0.01 -0.03 0.24 0.11 0.00 35 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.02 36 17 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 37 1 -0.02 0.02 -0.01 0.10 -0.05 0.01 0.00 -0.09 0.22 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.02 0.03 -0.02 0.07 -0.06 0.06 0.17 -0.26 0.18 40 8 -0.04 0.08 -0.03 -0.02 0.03 -0.01 0.00 0.00 0.00 41 6 0.12 -0.10 0.05 0.04 -0.04 0.02 0.01 0.00 0.00 42 1 -0.26 0.32 -0.14 -0.09 0.11 -0.05 -0.02 0.03 -0.01 43 1 -0.06 -0.36 0.19 -0.02 -0.13 0.07 -0.01 -0.02 0.01 44 1 -0.05 -0.41 0.11 -0.02 -0.14 0.04 -0.01 -0.02 0.00 45 1 -0.38 0.43 -0.18 -0.13 0.15 -0.06 -0.03 0.03 -0.01 61 62 63 A A A Frequencies -- 1115.6749 1138.8067 1147.0257 Red. masses -- 2.0783 1.9385 2.0387 Frc consts -- 1.5242 1.4812 1.5804 IR Inten -- 100.5474 33.4172 33.7909 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.03 -0.10 -0.04 -0.02 0.04 -0.09 0.06 2 6 -0.05 0.04 -0.01 0.08 -0.02 0.04 0.02 0.00 -0.06 3 1 0.09 -0.01 0.03 0.17 0.00 0.04 0.15 -0.20 0.03 4 1 -0.05 0.03 -0.03 0.23 -0.09 0.03 -0.11 0.10 0.02 5 6 -0.07 -0.08 -0.08 -0.05 0.08 -0.06 -0.10 0.01 -0.01 6 1 0.08 -0.13 -0.05 -0.22 0.24 -0.15 -0.20 -0.07 0.04 7 6 -0.03 0.09 0.09 0.06 -0.06 0.12 0.03 0.10 -0.01 8 1 -0.16 0.22 0.11 0.05 0.04 0.11 0.05 0.13 -0.02 9 6 0.00 0.00 -0.07 -0.03 0.02 -0.05 0.03 0.00 -0.01 10 1 0.16 -0.34 0.28 0.24 -0.22 0.24 -0.09 -0.06 0.03 11 6 0.01 0.00 0.00 -0.06 0.01 -0.01 -0.01 0.05 -0.04 12 6 0.00 0.02 -0.01 0.03 -0.03 0.00 -0.01 -0.01 0.00 13 1 -0.19 0.09 -0.07 0.13 -0.05 0.02 0.24 -0.13 0.09 14 6 -0.02 -0.04 0.00 0.00 0.02 -0.02 0.03 0.04 0.00 15 1 0.00 0.04 0.07 0.01 -0.03 0.08 0.04 0.23 -0.14 16 6 0.10 0.00 0.03 -0.03 0.02 -0.02 -0.09 -0.06 0.06 17 1 0.09 0.05 0.01 0.01 -0.01 -0.01 -0.08 -0.21 0.12 18 6 -0.02 0.02 -0.03 0.03 -0.01 0.02 0.02 -0.03 -0.05 19 1 -0.06 -0.06 0.02 0.02 -0.03 0.02 0.17 0.22 -0.03 20 1 0.02 0.10 -0.08 0.01 -0.05 0.04 -0.16 0.00 -0.04 21 6 -0.01 -0.01 0.03 0.00 -0.01 -0.01 -0.03 0.08 0.01 22 1 -0.01 0.07 0.08 0.11 -0.08 -0.05 -0.24 0.19 0.06 23 8 -0.08 0.00 0.02 0.03 0.01 -0.02 0.05 0.03 -0.05 24 1 -0.14 -0.06 0.02 -0.07 0.02 -0.02 0.07 -0.15 0.12 25 1 0.27 -0.12 0.06 -0.28 0.03 -0.09 0.12 -0.09 0.07 26 8 -0.02 -0.07 0.00 0.00 0.00 0.01 -0.02 -0.07 0.00 27 6 0.05 -0.01 -0.03 -0.03 0.02 -0.09 0.00 -0.03 0.02 28 1 -0.08 0.02 0.11 0.01 -0.05 0.15 0.08 -0.07 0.00 29 1 0.16 -0.18 0.13 0.11 0.01 0.14 -0.03 0.08 -0.01 30 1 -0.14 0.05 0.02 -0.25 0.31 -0.05 0.09 -0.01 0.00 31 6 0.03 0.06 0.05 0.03 -0.04 0.05 0.05 0.01 0.03 32 1 -0.06 -0.05 -0.12 0.19 0.14 -0.07 0.10 0.07 -0.01 33 1 0.07 -0.07 -0.06 -0.24 -0.06 -0.04 -0.01 0.01 0.01 34 1 0.34 0.10 0.02 0.05 0.15 -0.06 0.10 0.08 -0.01 35 8 0.02 0.01 0.00 0.02 0.00 0.02 -0.02 0.01 0.02 36 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 37 1 0.15 -0.09 0.02 0.01 -0.01 0.01 -0.01 -0.01 0.04 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.14 0.10 -0.11 -0.01 -0.01 0.01 0.24 -0.29 0.23 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 -0.01 0.01 -0.01 43 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 44 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 45 1 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 64 65 66 A A A Frequencies -- 1152.7339 1155.5855 1169.3719 Red. masses -- 1.8600 3.0454 1.9337 Frc consts -- 1.4562 2.3961 1.5579 IR Inten -- 36.9437 98.3512 210.0653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.05 -0.12 0.01 -0.09 0.03 0.05 -0.01 2 6 -0.01 0.05 0.04 0.01 0.04 0.11 0.01 -0.06 -0.03 3 1 0.11 0.08 0.05 0.09 0.26 0.04 0.08 -0.08 -0.02 4 1 0.10 -0.02 0.00 0.13 -0.10 -0.03 0.00 -0.05 -0.02 5 6 -0.01 -0.07 -0.04 0.13 0.03 -0.08 -0.06 0.11 -0.08 6 1 0.09 -0.09 -0.02 0.24 0.09 -0.11 -0.20 0.16 -0.11 7 6 0.16 -0.01 -0.05 -0.03 0.19 0.01 0.05 0.08 -0.07 8 1 0.39 -0.05 -0.10 -0.13 0.27 0.02 0.20 0.07 -0.10 9 6 -0.03 0.04 0.07 0.06 -0.03 -0.04 -0.02 -0.03 0.04 10 1 -0.33 -0.07 0.14 -0.06 -0.05 -0.05 -0.32 0.11 -0.14 11 6 0.00 -0.02 -0.03 0.01 0.06 -0.02 0.04 -0.01 0.06 12 6 0.00 0.05 0.01 -0.04 -0.04 -0.01 0.01 -0.01 0.00 13 1 0.00 -0.09 0.09 0.12 0.02 -0.02 -0.25 0.17 -0.12 14 6 -0.01 -0.04 0.01 0.04 0.02 0.04 -0.01 0.00 -0.02 15 1 -0.07 -0.20 -0.22 -0.01 -0.07 -0.22 0.04 0.08 0.29 16 6 0.05 0.00 0.02 -0.06 0.02 -0.05 0.03 0.02 -0.03 17 1 0.07 0.07 0.00 -0.08 0.12 -0.10 0.00 0.05 -0.04 18 6 0.01 0.02 -0.01 0.01 0.00 0.06 -0.03 0.00 0.02 19 1 -0.06 -0.13 0.07 -0.08 -0.14 0.03 -0.01 0.07 -0.08 20 1 0.04 0.09 -0.05 0.10 -0.03 0.06 0.00 -0.09 0.05 21 6 -0.01 -0.03 0.01 0.05 -0.03 -0.02 0.02 -0.01 0.00 22 1 0.15 0.01 0.05 0.20 -0.12 -0.07 -0.09 -0.03 -0.02 23 8 -0.02 0.01 0.01 0.04 -0.03 0.02 -0.02 -0.03 0.03 24 1 0.07 -0.07 0.02 0.03 -0.12 0.12 0.00 0.20 -0.10 25 1 0.05 -0.06 -0.01 -0.23 0.14 -0.16 0.01 0.06 -0.01 26 8 -0.03 0.00 0.00 -0.08 -0.16 0.04 -0.02 -0.08 0.06 27 6 -0.10 -0.02 -0.01 0.05 -0.03 0.05 -0.02 -0.02 0.04 28 1 0.24 -0.18 -0.01 -0.02 0.02 -0.03 0.09 -0.05 -0.07 29 1 -0.13 0.32 -0.04 0.01 -0.04 -0.01 -0.09 0.10 -0.06 30 1 0.09 0.21 -0.07 0.13 -0.17 0.04 0.17 -0.07 0.00 31 6 0.00 0.04 0.02 -0.06 0.01 -0.03 0.04 -0.05 0.04 32 1 -0.09 -0.06 -0.06 -0.18 -0.11 -0.03 0.22 0.15 -0.06 33 1 0.07 -0.05 -0.04 0.07 -0.02 -0.02 -0.22 -0.03 -0.02 34 1 0.18 0.03 0.03 -0.06 -0.08 0.02 0.00 0.15 -0.07 35 8 -0.01 0.00 0.01 -0.02 0.01 0.01 0.01 -0.01 -0.02 36 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.02 0.06 -0.13 -0.04 -0.03 0.10 0.03 -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 0.13 -0.07 0.10 0.14 -0.22 0.15 -0.20 0.23 -0.19 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 0.00 0.00 0.00 0.01 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 44 1 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 67 68 69 A A A Frequencies -- 1173.2077 1177.3763 1186.2232 Red. masses -- 2.1818 1.6608 1.2696 Frc consts -- 1.7693 1.3565 1.0526 IR Inten -- 93.2042 12.1550 0.6531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.08 -0.08 -0.02 -0.05 0.01 0.00 0.00 0.00 2 6 0.00 0.08 0.08 -0.01 0.05 0.02 0.00 0.00 0.00 3 1 0.41 0.06 0.14 -0.09 0.07 0.00 0.00 0.00 0.00 4 1 0.15 -0.04 -0.01 -0.01 0.05 0.02 0.00 0.00 0.00 5 6 -0.08 -0.10 -0.08 0.06 -0.06 0.05 0.00 0.00 0.00 6 1 0.01 -0.14 -0.06 0.15 -0.10 0.07 -0.01 0.01 0.00 7 6 -0.09 -0.02 -0.08 0.08 0.04 0.04 0.00 0.00 0.00 8 1 -0.03 -0.05 -0.09 0.09 0.09 0.04 0.00 -0.01 0.00 9 6 -0.01 -0.03 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 10 1 0.12 0.27 -0.25 -0.08 -0.04 0.01 0.00 -0.01 0.01 11 6 -0.01 -0.02 0.04 -0.02 0.00 0.04 0.00 0.00 0.00 12 6 0.02 -0.02 0.00 0.03 -0.05 0.01 0.00 0.00 0.00 13 1 0.05 0.00 0.00 -0.12 0.13 -0.11 0.00 0.00 0.00 14 6 0.00 0.03 -0.03 0.00 0.04 -0.05 0.00 0.00 0.00 15 1 0.01 0.01 0.14 0.11 0.23 0.54 0.00 0.00 -0.04 16 6 -0.05 -0.01 0.02 -0.06 0.01 0.00 0.00 0.00 0.00 17 1 -0.05 -0.07 0.04 -0.07 -0.09 0.03 -0.01 0.00 0.00 18 6 0.03 -0.01 -0.02 0.02 -0.03 0.00 0.00 0.00 0.00 19 1 0.04 -0.04 0.08 0.10 0.10 0.00 -0.01 -0.01 0.01 20 1 -0.06 -0.02 0.00 -0.10 -0.14 0.07 0.01 0.02 -0.01 21 6 0.00 0.01 0.01 -0.01 0.03 0.01 0.00 0.00 0.00 22 1 0.15 0.14 0.11 -0.04 0.09 0.04 0.01 -0.01 0.00 23 8 0.04 0.01 -0.01 0.04 0.01 -0.02 0.00 0.00 0.00 24 1 0.08 0.22 -0.12 -0.17 0.13 -0.07 0.01 -0.02 0.01 25 1 0.01 -0.04 -0.08 -0.05 0.00 -0.01 0.01 0.00 0.00 26 8 0.05 0.07 0.03 -0.03 -0.02 -0.05 0.00 0.00 0.00 27 6 0.04 0.01 0.05 -0.04 -0.02 -0.03 0.00 0.00 0.00 28 1 -0.07 0.08 -0.09 0.12 -0.12 0.06 -0.01 0.01 0.00 29 1 -0.03 -0.10 -0.07 -0.01 0.14 0.05 0.00 -0.01 0.00 30 1 0.09 -0.21 0.04 -0.01 0.17 -0.04 0.00 -0.01 0.00 31 6 0.02 0.04 0.08 -0.03 0.04 -0.04 0.00 0.00 0.00 32 1 -0.01 -0.01 -0.14 -0.19 -0.12 0.05 0.01 0.01 0.00 33 1 -0.01 -0.12 -0.07 0.19 0.04 0.02 -0.01 0.00 0.00 34 1 0.36 0.14 0.01 -0.02 -0.13 0.06 0.00 0.00 0.00 35 8 0.00 -0.01 -0.01 0.02 -0.01 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 -0.09 0.06 -0.01 0.04 -0.06 0.09 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 -0.10 0.11 -0.09 -0.20 0.20 -0.17 0.02 -0.02 0.01 40 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.06 41 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.05 -0.13 42 1 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.10 0.27 43 1 -0.01 0.01 0.00 -0.02 0.03 0.00 -0.30 0.59 -0.05 44 1 0.01 -0.01 0.01 0.02 -0.04 0.03 0.30 -0.45 0.40 45 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 1225.3242 1227.2148 1235.1565 Red. masses -- 1.3453 1.3650 1.4736 Frc consts -- 1.1901 1.2112 1.3246 IR Inten -- 16.6412 23.2140 22.8009 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.04 0.02 0.01 0.03 0.02 -0.01 2 6 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 -0.01 3 1 -0.03 -0.01 -0.01 -0.13 -0.01 -0.04 -0.06 -0.01 -0.02 4 1 0.03 -0.02 0.00 0.00 0.01 0.01 0.05 -0.03 0.00 5 6 0.00 0.01 0.00 0.01 0.01 0.01 0.00 0.02 -0.02 6 1 0.02 0.02 0.00 0.02 0.03 0.00 0.00 0.04 -0.03 7 6 0.01 -0.01 0.00 0.02 0.07 0.04 0.00 0.00 -0.02 8 1 0.03 -0.02 -0.01 0.09 0.18 0.02 -0.12 0.03 0.00 9 6 -0.02 -0.02 0.00 -0.01 -0.04 -0.02 0.05 0.06 0.03 10 1 -0.11 -0.06 0.02 0.31 0.23 -0.22 0.14 0.12 0.00 11 6 0.01 0.00 0.04 -0.06 -0.02 0.06 -0.03 -0.01 -0.09 12 6 0.01 -0.01 -0.01 0.04 -0.01 -0.01 -0.01 0.00 0.05 13 1 -0.04 0.06 -0.06 0.32 -0.18 0.12 0.03 -0.10 0.11 14 6 0.02 0.05 0.00 -0.03 0.02 -0.01 -0.01 -0.04 -0.09 15 1 0.03 0.20 -0.10 -0.09 -0.29 -0.09 0.10 0.04 0.66 16 6 -0.07 -0.06 0.11 0.03 -0.02 0.02 0.00 0.04 0.04 17 1 -0.20 0.06 0.06 0.03 -0.12 0.07 -0.12 -0.02 0.04 18 6 0.00 0.00 -0.02 0.01 0.02 -0.02 0.03 0.02 -0.02 19 1 -0.14 -0.32 0.17 -0.02 -0.08 0.06 -0.06 -0.23 0.17 20 1 0.17 0.61 -0.33 0.00 0.06 -0.04 0.01 0.11 -0.05 21 6 0.01 -0.01 -0.02 -0.04 -0.02 0.00 -0.06 -0.03 0.00 22 1 0.11 -0.25 -0.18 0.13 0.02 0.04 0.24 -0.03 0.03 23 8 0.03 0.01 -0.03 -0.02 0.01 0.00 0.00 -0.01 0.00 24 1 -0.03 0.08 -0.02 0.14 0.42 -0.23 -0.10 -0.31 0.13 25 1 0.09 0.04 0.00 0.08 -0.02 0.04 0.09 0.05 -0.01 26 8 0.00 0.00 0.00 -0.02 -0.04 -0.02 -0.01 -0.01 0.02 27 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.02 28 1 0.01 -0.01 0.00 0.05 -0.06 0.04 -0.01 0.02 -0.03 29 1 0.00 0.00 0.00 0.02 0.05 0.04 -0.03 0.01 -0.03 30 1 -0.01 0.01 0.00 0.02 0.04 -0.01 0.05 -0.06 0.01 31 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 32 1 0.01 0.01 0.01 -0.01 -0.01 0.02 0.03 0.02 -0.01 33 1 -0.01 0.01 0.01 0.02 0.02 0.01 -0.03 0.00 0.00 34 1 -0.03 0.00 -0.01 -0.05 -0.03 0.00 -0.02 0.02 -0.01 35 8 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.01 36 17 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.13 -0.09 0.09 -0.26 0.21 -0.14 -0.18 0.11 -0.13 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.09 0.08 -0.08 -0.03 0.03 -0.02 0.12 -0.11 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.02 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 44 1 -0.01 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.01 45 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 1256.2206 1259.4528 1266.9371 Red. masses -- 1.3771 1.3822 1.5767 Frc consts -- 1.2804 1.2918 1.4911 IR Inten -- 35.5213 11.9093 4.2131 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.04 -0.02 0.02 -0.05 -0.06 0.00 -0.04 2 6 0.01 0.01 0.01 -0.02 -0.02 -0.02 -0.01 0.01 0.01 3 1 -0.44 0.11 -0.09 0.48 -0.14 0.10 0.38 -0.04 0.09 4 1 0.18 -0.04 0.04 -0.16 0.02 -0.04 -0.18 0.05 -0.03 5 6 0.02 -0.04 -0.05 -0.02 0.05 0.07 0.00 0.01 0.04 6 1 -0.04 0.10 -0.14 0.10 -0.09 0.15 0.04 -0.09 0.10 7 6 -0.03 -0.01 0.01 -0.01 0.00 0.03 0.00 0.01 0.02 8 1 0.12 -0.04 -0.02 0.04 -0.09 0.02 0.05 0.02 0.01 9 6 -0.03 -0.06 -0.05 -0.02 -0.04 -0.05 -0.01 -0.01 -0.01 10 1 -0.16 -0.19 0.03 -0.18 -0.19 0.05 0.14 0.05 -0.04 11 6 0.07 0.00 0.01 0.05 0.01 0.01 -0.01 -0.03 -0.02 12 6 -0.05 0.04 0.03 -0.03 0.01 0.01 0.00 0.03 0.03 13 1 -0.11 0.00 0.04 -0.09 0.04 -0.01 0.03 -0.10 0.10 14 6 0.00 -0.05 -0.02 0.01 -0.01 0.01 -0.02 -0.04 -0.06 15 1 0.06 0.15 0.21 0.03 0.04 0.09 0.04 0.04 0.26 16 6 -0.01 0.03 0.00 -0.02 0.01 -0.01 0.05 0.02 0.03 17 1 -0.01 0.02 0.01 -0.11 0.00 -0.02 0.14 0.18 -0.03 18 6 0.01 0.00 0.00 0.04 0.03 0.01 -0.08 -0.05 0.00 19 1 0.02 0.00 0.02 -0.02 -0.11 0.09 -0.04 0.08 -0.10 20 1 -0.03 -0.03 0.02 0.01 -0.10 0.08 0.06 0.22 -0.15 21 6 -0.02 0.02 0.00 -0.05 -0.04 -0.01 0.14 0.03 0.01 22 1 -0.01 -0.10 -0.07 0.29 0.22 0.20 -0.48 -0.23 -0.22 23 8 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 -0.01 0.01 24 1 0.50 0.29 -0.14 0.28 0.20 -0.09 0.19 0.13 -0.11 25 1 -0.16 -0.06 0.03 0.27 0.15 -0.06 -0.08 0.01 -0.04 26 8 0.01 0.01 0.02 0.00 0.00 -0.03 0.00 -0.01 -0.02 27 6 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 28 1 -0.02 0.01 0.02 -0.01 -0.01 0.04 0.01 -0.02 0.03 29 1 0.02 -0.05 0.01 0.03 -0.01 0.02 0.01 0.01 0.02 30 1 -0.05 -0.01 0.00 -0.06 0.04 -0.01 -0.01 0.02 -0.01 31 6 -0.01 0.02 0.02 0.01 -0.03 -0.03 0.00 0.00 -0.02 32 1 -0.04 -0.02 -0.07 0.05 0.03 0.10 0.00 0.00 0.05 33 1 0.02 -0.06 -0.04 -0.02 0.08 0.05 0.01 0.04 0.02 34 1 0.08 0.03 0.01 -0.13 -0.04 -0.01 -0.03 -0.03 0.00 35 8 -0.03 0.03 0.01 -0.01 0.02 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 -0.02 0.01 -0.01 -0.01 -0.01 0.03 -0.07 0.07 -0.10 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.18 -0.20 0.17 0.09 -0.11 0.09 0.12 -0.11 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 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 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 76 77 78 A A A Frequencies -- 1297.5700 1311.3209 1314.7755 Red. masses -- 1.2462 1.2109 1.2603 Frc consts -- 1.2362 1.2268 1.2836 IR Inten -- 35.4065 18.7899 10.5853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.05 -0.01 -0.01 0.00 0.02 -0.01 -0.01 2 6 -0.01 0.00 -0.01 -0.07 0.02 -0.02 0.03 -0.01 0.01 3 1 -0.11 0.00 -0.03 0.07 -0.05 0.03 -0.02 0.02 -0.01 4 1 0.23 -0.05 0.06 0.50 -0.13 0.09 -0.28 0.07 -0.06 5 6 0.00 0.01 -0.01 -0.03 0.03 0.00 0.01 -0.02 0.00 6 1 0.10 0.09 -0.06 0.46 0.08 -0.03 -0.21 -0.01 0.00 7 6 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.02 0.04 0.02 8 1 0.06 0.02 -0.01 0.19 0.03 -0.03 0.39 0.00 -0.07 9 6 -0.01 0.00 0.01 -0.02 0.00 0.02 -0.05 0.01 0.05 10 1 0.09 0.05 -0.02 0.20 0.13 -0.05 0.43 0.28 -0.11 11 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 -0.06 -0.03 12 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.05 -0.01 13 1 -0.02 0.00 0.00 -0.06 0.01 -0.01 -0.14 0.03 -0.02 14 6 0.00 -0.01 -0.01 0.00 -0.02 0.01 0.01 -0.04 0.03 15 1 0.02 0.08 0.01 0.02 0.14 -0.05 0.05 0.30 -0.10 16 6 -0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 17 1 0.03 0.17 -0.06 -0.02 0.05 -0.03 -0.15 0.13 -0.07 18 6 -0.03 -0.02 0.04 0.00 -0.02 0.00 0.01 0.01 0.02 19 1 -0.05 -0.03 -0.02 0.09 0.14 -0.04 0.00 -0.01 0.00 20 1 0.16 0.21 -0.09 -0.04 -0.09 0.05 0.01 -0.03 0.04 21 6 0.06 -0.07 -0.06 -0.02 0.05 0.04 -0.03 -0.01 -0.02 22 1 -0.17 0.69 0.43 0.11 -0.23 -0.13 0.11 0.03 0.02 23 8 0.02 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.01 24 1 0.02 -0.01 -0.01 0.05 -0.06 0.02 0.09 -0.09 0.01 25 1 -0.02 -0.17 0.13 0.28 -0.24 0.15 -0.09 0.24 -0.13 26 8 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 27 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 28 1 0.00 0.00 0.01 0.01 -0.01 0.03 0.03 -0.04 0.07 29 1 0.01 -0.01 0.01 0.02 -0.02 0.02 0.05 -0.02 0.05 30 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.02 31 6 0.00 -0.01 -0.01 0.01 -0.03 -0.03 0.00 0.02 0.01 32 1 0.02 0.02 0.00 0.10 0.07 0.05 -0.05 -0.04 -0.01 33 1 0.00 0.01 0.01 0.01 0.07 0.05 0.01 -0.03 -0.02 34 1 -0.04 -0.01 -0.01 -0.11 -0.01 -0.04 0.05 0.00 0.02 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 36 17 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.05 -0.02 -0.01 0.13 -0.07 0.02 0.27 -0.15 0.05 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.02 -0.01 0.01 0.01 0.00 0.00 0.04 -0.02 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 0.00 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 -0.01 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 1323.4374 1331.7737 1335.5223 Red. masses -- 1.3031 1.3648 1.4054 Frc consts -- 1.3447 1.4262 1.4769 IR Inten -- 6.3223 23.3847 18.5124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.00 -0.02 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 3 1 -0.01 0.01 0.00 -0.02 0.02 -0.01 0.03 -0.02 0.01 4 1 0.02 0.00 0.01 -0.11 0.03 -0.02 -0.01 0.00 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 6 1 0.02 -0.02 0.01 -0.14 -0.06 0.03 0.05 0.07 -0.04 7 6 -0.08 0.06 0.03 -0.01 0.01 0.00 0.05 -0.05 0.00 8 1 0.49 -0.41 -0.06 0.00 -0.12 0.01 -0.22 0.38 0.02 9 6 0.00 -0.03 0.01 0.01 -0.01 -0.01 -0.04 -0.03 -0.02 10 1 -0.10 0.01 -0.04 -0.09 -0.05 0.01 -0.02 -0.03 -0.02 11 6 0.02 0.08 0.03 0.00 0.03 0.02 -0.02 0.06 0.06 12 6 -0.02 -0.01 0.01 0.00 -0.01 0.00 -0.04 0.06 -0.04 13 1 0.13 -0.06 0.06 0.15 -0.07 0.06 0.35 -0.28 0.20 14 6 0.00 0.02 -0.01 -0.01 -0.01 -0.03 0.00 -0.09 0.01 15 1 -0.02 -0.20 0.09 0.01 0.01 0.05 0.06 0.27 0.00 16 6 0.01 0.00 0.00 0.02 -0.02 -0.01 0.00 0.03 0.00 17 1 0.03 -0.13 0.06 -0.02 0.37 -0.17 -0.10 0.09 -0.04 18 6 0.00 0.01 -0.02 -0.03 -0.10 0.10 0.01 0.02 0.00 19 1 -0.04 -0.08 0.04 0.20 0.45 -0.25 -0.03 -0.05 0.03 20 1 -0.02 0.00 -0.01 0.17 0.25 -0.10 -0.02 -0.08 0.05 21 6 0.02 -0.01 0.00 -0.07 0.05 -0.01 0.01 -0.01 0.00 22 1 -0.12 0.00 0.00 0.47 0.00 -0.01 -0.06 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 0.19 -0.31 0.37 0.02 -0.03 0.08 0.34 -0.15 0.30 25 1 -0.03 -0.02 0.01 0.06 -0.14 0.04 -0.03 0.08 -0.04 26 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 27 6 0.02 -0.01 -0.05 0.00 0.00 -0.01 -0.01 0.01 0.03 28 1 -0.02 -0.03 0.12 -0.01 0.00 0.01 0.03 0.01 -0.07 29 1 0.10 -0.06 0.07 0.01 0.00 0.01 -0.06 0.01 -0.04 30 1 -0.14 0.07 -0.02 -0.02 0.02 0.00 0.08 -0.04 0.01 31 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 32 1 0.00 0.00 0.00 -0.03 -0.02 -0.02 0.01 0.01 0.02 33 1 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.01 0.01 0.01 34 1 -0.01 0.00 0.00 0.03 0.01 0.01 -0.01 -0.01 0.00 35 8 0.01 -0.02 -0.03 0.01 0.00 -0.01 0.03 -0.02 -0.03 36 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.13 0.07 -0.01 -0.11 0.07 -0.08 0.08 -0.02 0.01 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.19 0.11 -0.17 -0.06 0.04 -0.05 -0.25 0.17 -0.22 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 0.01 0.00 43 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 0.00 44 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 -0.01 45 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 1348.8597 1367.7903 1377.1515 Red. masses -- 1.3022 1.2373 1.2434 Frc consts -- 1.3960 1.3639 1.3894 IR Inten -- 19.3870 50.2040 43.6569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.03 -0.07 0.02 -0.01 0.00 0.00 2 6 0.01 0.00 0.00 0.01 0.02 0.00 -0.02 0.00 -0.01 3 1 0.02 -0.03 0.01 -0.11 -0.04 0.00 -0.06 0.03 -0.02 4 1 -0.11 0.03 -0.03 0.09 -0.02 -0.02 0.19 -0.04 0.05 5 6 -0.01 -0.02 0.02 -0.06 -0.01 0.00 0.04 0.04 -0.02 6 1 0.02 0.17 -0.10 0.33 0.10 -0.07 -0.18 -0.34 0.21 7 6 0.02 -0.05 0.01 -0.02 -0.01 0.00 0.04 0.03 -0.01 8 1 0.04 0.47 -0.03 0.10 0.03 -0.02 -0.23 -0.23 0.06 9 6 -0.06 -0.02 0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 10 1 0.16 0.04 -0.03 -0.09 -0.03 0.01 0.11 0.04 -0.03 11 6 0.02 0.03 -0.03 0.01 0.01 0.00 -0.02 -0.01 0.00 12 6 0.00 -0.03 0.05 0.02 -0.02 0.01 -0.02 0.02 -0.01 13 1 -0.28 0.21 -0.11 0.05 0.01 -0.01 0.00 -0.04 0.03 14 6 0.02 0.10 -0.01 0.00 -0.01 -0.01 0.02 0.01 -0.01 15 1 -0.05 -0.39 0.09 0.02 0.13 -0.05 0.02 -0.03 0.05 16 6 -0.01 -0.03 -0.01 -0.02 -0.02 0.00 -0.04 -0.01 -0.01 17 1 0.22 -0.12 0.06 0.42 0.13 0.01 0.36 -0.03 0.06 18 6 -0.01 -0.03 0.01 0.00 -0.01 0.01 0.01 0.00 0.00 19 1 0.04 0.07 -0.05 0.01 0.03 -0.05 0.00 -0.03 0.02 20 1 0.04 0.13 -0.08 0.01 0.09 -0.04 0.00 0.02 -0.02 21 6 -0.01 0.01 -0.01 -0.01 0.01 -0.03 0.00 0.00 0.00 22 1 0.09 0.01 0.00 0.00 0.06 0.00 0.01 0.00 0.00 23 8 -0.01 0.01 0.01 -0.04 0.01 0.04 -0.01 0.00 0.02 24 1 0.38 -0.20 0.21 -0.12 0.01 -0.01 0.16 -0.01 0.03 25 1 0.02 -0.01 0.00 0.00 0.65 -0.27 0.15 0.09 0.00 26 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 27 6 -0.01 0.02 0.02 0.01 0.00 0.00 -0.02 0.00 0.00 28 1 0.03 0.01 -0.03 -0.03 0.02 0.01 0.06 -0.03 -0.02 29 1 -0.04 -0.01 -0.03 0.00 0.01 -0.01 0.02 -0.02 0.04 30 1 0.05 -0.06 0.01 -0.04 0.01 0.01 0.06 0.01 -0.02 31 6 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.02 32 1 0.00 0.00 0.03 0.08 0.07 0.04 -0.05 -0.05 -0.08 33 1 0.02 0.01 0.00 0.07 0.06 0.06 -0.07 -0.05 -0.04 34 1 0.01 -0.02 0.01 0.01 0.01 -0.03 -0.04 0.03 0.00 35 8 -0.01 -0.01 -0.01 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 -0.07 0.05 -0.13 0.09 -0.08 0.17 -0.11 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 -0.04 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 40 8 0.00 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 41 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 -0.03 0.01 42 1 0.01 -0.02 0.00 0.01 -0.03 0.01 0.09 -0.21 0.08 43 1 0.01 -0.01 -0.01 0.01 0.02 -0.01 0.09 0.09 -0.10 44 1 0.00 -0.01 0.01 0.00 0.01 0.00 0.07 0.13 0.02 45 1 -0.01 0.01 0.00 -0.04 0.05 -0.02 -0.29 0.35 -0.15 85 86 87 A A A Frequencies -- 1379.1161 1386.1508 1392.5932 Red. masses -- 1.2518 1.3109 1.3747 Frc consts -- 1.4027 1.4841 1.5707 IR Inten -- 16.0596 15.5244 19.4997 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.05 -0.02 0.01 -0.02 -0.01 0.00 2 6 0.01 0.00 0.00 0.03 0.00 0.04 -0.01 0.01 -0.03 3 1 0.07 -0.03 0.02 -0.08 0.12 -0.01 0.06 -0.11 0.03 4 1 -0.16 0.04 -0.04 -0.10 0.01 0.00 0.02 0.00 -0.03 5 6 -0.02 -0.04 0.02 -0.09 0.03 -0.02 0.03 -0.04 0.02 6 1 0.06 0.29 -0.17 0.46 -0.26 0.16 -0.15 0.36 -0.22 7 6 -0.03 -0.02 0.01 0.01 0.01 -0.01 -0.03 0.00 0.00 8 1 0.18 0.18 -0.05 -0.09 -0.10 0.02 0.11 0.00 -0.03 9 6 0.02 0.01 0.00 0.00 0.01 0.00 0.05 0.02 0.01 10 1 -0.08 -0.03 0.02 0.03 0.01 0.00 -0.11 -0.01 0.02 11 6 0.02 0.01 0.00 -0.01 -0.02 0.00 0.00 -0.05 0.01 12 6 0.01 -0.01 0.00 -0.04 0.03 -0.02 -0.10 0.06 -0.06 13 1 0.01 0.01 -0.02 0.00 -0.09 0.05 0.20 -0.29 0.18 14 6 -0.01 -0.01 0.00 0.01 0.03 0.01 0.04 0.02 0.00 15 1 -0.01 0.05 -0.03 -0.03 -0.26 0.09 0.02 -0.25 0.18 16 6 0.02 0.00 0.01 0.05 0.03 -0.01 0.00 0.03 -0.03 17 1 -0.24 0.04 -0.04 -0.38 -0.21 0.02 0.13 -0.22 0.09 18 6 0.00 0.01 0.00 -0.02 -0.03 0.02 -0.01 -0.04 0.01 19 1 -0.01 -0.02 0.01 0.03 0.08 -0.05 0.05 0.06 0.00 20 1 -0.01 -0.06 0.03 0.06 0.13 -0.07 0.06 0.11 -0.07 21 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.00 0.01 0.00 22 1 -0.01 -0.02 0.00 0.03 0.06 0.02 0.04 0.01 0.00 23 8 0.01 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 0.02 24 1 -0.14 0.02 -0.03 0.04 0.03 -0.03 -0.17 0.11 -0.14 25 1 -0.07 -0.15 0.05 -0.39 0.05 -0.09 0.18 0.09 -0.01 26 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 27 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 28 1 -0.04 0.03 0.01 0.02 -0.01 -0.01 -0.07 0.03 0.00 29 1 -0.01 0.02 -0.03 0.01 -0.01 0.02 -0.01 0.04 -0.03 30 1 -0.05 -0.01 0.02 0.02 0.01 -0.01 -0.06 0.04 0.01 31 6 0.00 0.00 -0.02 0.01 -0.03 -0.01 -0.01 0.01 -0.01 32 1 0.02 0.03 0.06 0.09 0.07 0.02 0.00 0.02 0.03 33 1 0.04 0.02 0.01 0.04 0.10 0.10 0.05 -0.03 -0.02 34 1 0.03 -0.03 0.01 0.02 0.08 -0.07 0.04 -0.06 0.03 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.11 0.07 -0.04 0.18 -0.13 0.16 0.31 -0.23 0.31 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 0.01 0.01 0.00 0.00 0.01 0.02 0.00 40 8 0.07 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 41 6 -0.08 -0.05 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 42 1 0.11 -0.27 0.12 0.01 -0.03 0.02 0.00 0.01 -0.01 43 1 0.12 0.12 -0.14 0.02 0.01 -0.02 0.00 0.00 0.01 44 1 0.11 0.20 0.02 0.02 0.02 0.01 -0.01 -0.02 0.01 45 1 -0.38 0.47 -0.19 -0.05 0.06 -0.02 0.02 -0.02 0.01 88 89 90 A A A Frequencies -- 1402.7497 1415.1631 1417.4022 Red. masses -- 1.3190 1.2517 1.2724 Frc consts -- 1.5292 1.4769 1.5061 IR Inten -- 15.3474 10.1536 13.3251 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 2 6 0.04 -0.03 0.03 0.00 0.00 -0.01 0.01 -0.01 0.00 3 1 0.01 0.16 -0.04 0.01 -0.06 0.01 -0.05 0.01 -0.01 4 1 -0.33 0.10 0.00 -0.04 0.00 -0.03 -0.01 0.00 0.00 5 6 -0.05 0.00 0.00 0.02 -0.02 0.02 0.02 0.01 0.00 6 1 0.23 -0.03 0.02 -0.06 0.16 -0.09 -0.05 -0.06 0.04 7 6 -0.01 0.00 0.00 0.02 0.02 0.00 0.01 0.01 -0.01 8 1 0.07 0.02 -0.02 -0.14 -0.21 0.05 -0.06 -0.04 0.01 9 6 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 10 1 -0.03 0.01 -0.01 0.03 -0.01 0.00 0.05 0.03 -0.02 11 6 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 12 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.10 -0.08 0.05 0.00 0.01 0.00 -0.02 0.03 -0.01 14 6 0.02 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.02 -0.01 15 1 0.06 0.15 0.02 0.00 -0.03 0.01 0.00 -0.05 0.02 16 6 -0.10 -0.01 -0.01 0.00 -0.02 0.01 0.00 -0.04 0.01 17 1 0.60 0.07 0.06 -0.02 0.09 -0.04 -0.01 0.17 -0.07 18 6 0.03 0.01 -0.01 0.00 0.01 0.00 0.01 0.02 -0.01 19 1 -0.04 -0.12 0.03 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 20 1 -0.06 -0.01 0.02 -0.02 -0.04 0.03 -0.04 -0.08 0.05 21 6 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.01 22 1 0.11 -0.04 0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.09 0.03 -0.04 0.04 0.00 0.00 0.12 -0.02 0.03 25 1 -0.25 -0.44 0.13 0.04 0.00 0.01 0.06 -0.02 0.02 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 -0.06 0.06 -0.02 0.06 -0.08 0.03 28 1 0.01 -0.01 0.02 0.32 -0.17 0.12 -0.38 0.19 -0.18 29 1 0.01 -0.01 0.01 0.11 -0.27 0.19 -0.11 0.35 -0.18 30 1 0.00 -0.02 0.00 0.20 -0.26 -0.07 -0.19 0.39 0.06 31 6 0.01 -0.01 -0.01 -0.10 -0.04 -0.02 -0.08 -0.04 0.00 32 1 0.04 0.03 0.05 0.23 0.29 0.05 0.18 0.23 0.00 33 1 0.01 0.07 0.06 0.37 0.07 0.19 0.30 0.06 0.17 34 1 0.03 0.03 -0.04 0.37 0.08 -0.09 0.30 0.11 -0.10 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 0.06 -0.05 0.04 0.01 -0.01 -0.01 0.06 -0.04 -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 -0.01 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 0.01 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 0.00 0.00 -0.01 0.01 0.00 43 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 45 1 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 91 92 93 A A A Frequencies -- 1419.6341 1431.8529 1437.8574 Red. masses -- 1.5746 1.6307 1.2890 Frc consts -- 1.8698 1.9698 1.5702 IR Inten -- 22.0052 25.9379 4.4497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.00 -0.15 0.01 -0.02 0.00 -0.01 0.01 2 6 0.07 -0.01 0.00 0.13 -0.05 0.00 -0.02 -0.01 0.00 3 1 -0.22 0.06 -0.06 -0.34 0.26 -0.17 -0.02 0.07 -0.02 4 1 -0.11 0.06 0.01 -0.23 0.19 0.14 0.15 -0.03 0.06 5 6 -0.05 -0.01 -0.01 -0.04 0.01 -0.02 0.05 0.06 -0.02 6 1 0.16 0.03 -0.03 0.11 -0.09 0.04 -0.16 -0.42 0.25 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.07 0.02 8 1 -0.01 -0.04 0.00 0.03 0.06 -0.01 0.37 0.50 -0.11 9 6 0.02 0.01 0.00 -0.01 0.00 0.00 0.02 0.01 0.01 10 1 -0.03 -0.01 0.02 -0.01 -0.01 0.00 -0.11 -0.03 0.03 11 6 -0.01 -0.02 0.00 0.01 0.01 0.00 0.04 0.00 0.01 12 6 -0.04 0.02 0.00 0.02 -0.01 0.00 -0.03 0.00 -0.01 13 1 0.10 -0.05 0.05 -0.05 0.00 -0.02 0.09 -0.08 0.05 14 6 0.02 0.06 -0.04 -0.01 -0.03 0.02 0.01 0.01 -0.01 15 1 -0.01 -0.29 0.15 0.00 0.12 -0.06 0.00 -0.08 0.05 16 6 0.01 -0.14 0.05 0.01 0.08 -0.03 0.00 -0.02 0.01 17 1 -0.13 0.56 -0.25 -0.04 -0.29 0.11 -0.01 0.08 -0.03 18 6 0.01 0.07 -0.01 -0.02 -0.03 -0.01 0.00 0.01 0.00 19 1 -0.07 -0.04 -0.04 0.09 0.07 0.12 -0.01 -0.01 -0.02 20 1 -0.11 -0.25 0.15 0.14 0.03 -0.06 -0.02 -0.02 0.02 21 6 0.02 0.00 0.02 0.03 0.00 0.01 0.00 0.00 0.00 22 1 -0.09 -0.04 -0.02 -0.01 -0.02 0.00 -0.02 0.00 0.00 23 8 0.00 0.02 -0.01 0.01 -0.02 0.02 0.00 0.00 0.00 24 1 0.02 0.03 -0.04 -0.03 -0.01 0.01 -0.21 0.02 -0.05 25 1 0.28 0.08 0.02 0.61 0.07 0.08 0.00 0.02 0.00 26 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 27 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.04 -0.01 28 1 0.06 -0.03 0.03 0.01 0.00 0.01 0.06 -0.03 0.16 29 1 0.02 -0.06 0.03 0.00 -0.01 -0.01 -0.03 -0.06 -0.07 30 1 0.03 -0.06 -0.01 0.00 -0.02 0.00 -0.10 -0.23 0.03 31 6 0.05 0.02 0.00 -0.01 -0.01 0.00 -0.04 -0.02 0.02 32 1 -0.09 -0.12 0.00 0.04 0.04 -0.01 0.05 0.07 -0.12 33 1 -0.15 0.00 -0.06 0.06 0.06 0.07 0.12 0.02 0.09 34 1 -0.16 -0.03 0.03 0.06 0.08 -0.06 0.09 0.14 -0.08 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 0.15 -0.12 0.05 -0.08 0.06 0.00 -0.01 -0.01 0.05 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 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 -0.02 0.04 0.00 0.01 -0.01 0.01 -0.01 0.01 0.00 43 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 44 1 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 45 1 0.02 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 1459.5458 1483.3853 1484.5900 Red. masses -- 1.1239 1.0608 1.0995 Frc consts -- 1.4107 1.3753 1.4278 IR Inten -- 5.0756 6.8324 15.4943 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 -0.05 -0.07 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 3 1 0.30 0.57 -0.21 -0.01 -0.01 0.00 0.02 -0.01 0.01 4 1 0.08 0.34 0.59 -0.02 0.00 -0.02 0.00 -0.01 -0.01 5 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 6 1 -0.03 0.09 -0.06 0.03 0.01 0.00 0.03 -0.02 0.02 7 6 0.00 0.00 0.00 0.03 0.00 -0.03 0.00 0.00 0.00 8 1 -0.02 -0.02 0.01 -0.11 -0.03 0.00 0.02 0.01 0.00 9 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 13 1 0.00 0.01 0.00 -0.02 0.02 -0.01 0.05 0.04 -0.01 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 15 1 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 17 1 -0.03 0.03 -0.02 0.00 0.00 0.00 0.05 0.03 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 -0.04 19 1 -0.02 -0.01 -0.04 0.02 0.01 0.04 0.22 0.17 0.52 20 1 -0.04 0.01 0.01 0.05 -0.02 0.00 0.56 -0.24 -0.01 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 0.00 0.00 0.10 0.00 0.01 -0.02 0.00 -0.01 25 1 -0.05 0.08 -0.05 -0.01 0.00 0.00 -0.09 0.00 -0.02 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 0.02 0.00 -0.04 0.00 0.00 0.01 28 1 0.00 0.00 -0.01 -0.25 0.00 0.62 0.03 0.00 -0.08 29 1 0.00 -0.01 0.00 0.02 0.48 0.03 0.00 -0.06 -0.01 30 1 0.00 0.01 0.00 -0.11 -0.46 0.02 0.01 0.06 0.00 31 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 32 1 0.04 0.06 0.04 0.06 0.07 -0.02 0.08 0.10 -0.06 33 1 0.01 -0.08 -0.07 0.05 -0.12 -0.09 0.08 -0.16 -0.12 34 1 0.03 -0.11 0.07 -0.02 -0.11 0.07 -0.04 -0.13 0.09 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 -0.01 0.00 0.03 -0.01 -0.01 0.02 -0.02 -0.05 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.02 0.01 -0.02 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 0.01 -0.03 -0.01 42 1 0.00 0.00 0.00 0.02 -0.01 0.02 -0.10 0.18 0.16 43 1 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.08 0.00 0.05 44 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.08 0.22 -0.10 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 97 98 99 A A A Frequencies -- 1485.0993 1486.6203 1489.8910 Red. masses -- 1.0633 1.1334 1.0804 Frc consts -- 1.3817 1.4758 1.4130 IR Inten -- 13.2730 0.8182 6.0280 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.05 0.06 -0.02 0.01 0.00 0.00 0.01 0.01 0.00 4 1 0.05 0.03 0.07 0.00 0.00 0.00 0.00 0.01 0.01 5 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.09 0.05 -0.06 0.00 0.00 0.00 -0.01 -0.01 0.01 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 8 1 -0.03 -0.02 0.00 0.01 0.00 0.00 0.04 0.08 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 10 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.00 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.02 0.03 -0.01 0.06 0.04 -0.01 0.03 -0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 16 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.01 0.01 0.00 0.00 0.04 -0.01 0.00 0.01 -0.01 18 6 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 19 1 0.07 0.06 0.17 0.05 0.04 0.12 0.00 0.00 0.00 20 1 0.18 -0.08 0.00 0.12 -0.06 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 -0.01 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 0.02 0.00 0.00 0.00 0.01 0.00 -0.11 -0.01 0.00 25 1 -0.03 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.03 -0.02 28 1 -0.06 0.00 0.12 0.03 -0.01 -0.03 -0.34 0.15 -0.06 29 1 0.01 0.10 0.02 -0.02 -0.04 -0.03 0.31 0.19 0.53 30 1 0.00 -0.08 0.00 -0.02 0.02 0.01 0.57 0.10 -0.16 31 6 0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 32 1 -0.25 -0.29 0.24 0.00 0.00 0.00 -0.01 -0.01 -0.15 33 1 -0.29 0.48 0.33 0.00 0.00 0.00 0.08 -0.01 0.02 34 1 0.17 0.36 -0.24 0.00 0.00 0.00 -0.10 0.08 -0.04 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 0.02 -0.01 -0.03 0.03 -0.03 -0.06 -0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 40 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 41 6 0.00 -0.01 0.00 -0.02 0.09 -0.04 0.00 0.00 0.00 42 1 -0.03 0.06 0.05 0.42 -0.40 0.27 0.02 -0.02 0.02 43 1 -0.03 0.00 0.02 -0.07 -0.54 0.12 0.00 -0.03 0.01 44 1 0.03 0.07 -0.03 -0.02 -0.38 0.25 0.00 -0.02 0.01 45 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 1493.1151 1495.0970 1500.8763 Red. masses -- 1.1075 1.0638 1.0523 Frc consts -- 1.4547 1.4010 1.3966 IR Inten -- 26.3040 6.5068 9.8676 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 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.08 -0.02 0.00 -0.01 0.00 0.00 4 1 0.01 0.00 0.00 0.05 -0.05 -0.04 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 -0.02 -0.14 0.06 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.04 0.06 -0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 12 6 0.07 0.01 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 -0.48 -0.47 0.16 0.06 0.03 -0.01 0.02 0.02 -0.01 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.02 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 16 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 17 1 0.01 0.10 -0.04 -0.01 -0.01 0.00 0.01 -0.04 0.01 18 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 19 1 0.02 0.02 0.05 -0.01 -0.01 -0.02 -0.08 -0.05 -0.21 20 1 0.05 -0.05 0.01 -0.02 0.01 0.00 -0.21 0.10 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 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.02 -0.03 0.03 -0.06 0.00 -0.01 0.00 0.00 0.00 25 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.03 0.00 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 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 0.00 -0.01 -0.06 0.03 -0.03 0.00 0.00 0.00 29 1 0.01 0.00 0.01 0.06 0.02 0.10 0.00 0.00 0.00 30 1 0.01 0.01 0.00 0.11 0.03 -0.03 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.01 0.02 -0.04 0.00 0.00 0.00 32 1 0.00 0.01 0.07 0.06 0.11 0.62 0.00 0.00 0.01 33 1 -0.04 0.00 -0.01 -0.34 -0.02 -0.13 0.00 0.00 0.00 34 1 0.05 -0.04 0.02 0.44 -0.37 0.20 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 -0.24 0.24 0.60 0.01 -0.02 -0.05 0.01 -0.01 -0.02 38 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 -0.02 0.01 0.01 0.00 0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 41 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.05 42 1 0.03 -0.01 0.07 0.00 -0.01 -0.02 -0.07 0.28 0.62 43 1 -0.03 -0.06 0.03 0.01 0.01 -0.01 -0.19 -0.34 0.15 44 1 0.01 0.00 0.00 -0.01 -0.01 0.01 0.28 0.40 -0.06 45 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 103 104 105 A A A Frequencies -- 1514.3511 1534.5704 3028.2043 Red. masses -- 1.0427 2.6374 1.0329 Frc consts -- 1.4088 3.6593 5.5807 IR Inten -- 13.9932 9.7883 64.1666 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 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.02 0.06 -0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.08 0.03 -0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.20 -0.15 0.05 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.22 -0.09 0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.44 0.08 -0.04 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.26 0.07 0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.13 -0.10 0.06 0.00 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.00 -0.02 0.00 0.00 -0.07 0.07 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 -0.02 0.00 0.00 -0.02 0.04 -0.02 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 0.01 0.00 0.00 -0.01 0.01 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 -0.01 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 -0.59 -0.08 -0.01 0.00 0.00 0.00 25 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.05 0.12 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.12 0.10 -0.18 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.21 -0.07 0.06 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 -0.02 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 34 1 0.00 0.00 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.00 -0.02 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 -0.01 -0.01 -0.15 0.06 0.06 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 0.09 -0.06 0.07 0.00 0.00 0.00 40 8 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.05 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 -0.02 42 1 0.19 -0.18 0.13 0.01 -0.01 0.00 -0.31 -0.23 0.07 43 1 -0.56 0.24 0.31 0.00 -0.01 0.00 0.36 0.12 0.60 44 1 -0.48 0.00 -0.44 0.00 -0.01 0.01 0.34 -0.25 -0.40 45 1 -0.06 0.09 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 106 107 108 A A A Frequencies -- 3031.6998 3038.1340 3046.9518 Red. masses -- 1.0843 1.0847 1.0837 Frc consts -- 5.8718 5.8988 5.9276 IR Inten -- 37.0423 41.1057 8.2978 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 3 1 0.01 -0.02 -0.07 0.01 -0.03 -0.08 0.00 0.00 0.00 4 1 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 5 6 0.00 0.00 0.00 0.00 -0.04 -0.07 0.00 0.00 0.00 6 1 0.00 -0.01 -0.02 0.00 0.51 0.85 0.00 0.00 -0.01 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 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.01 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 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 -0.10 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 0.02 -0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.08 17 1 -0.01 0.02 0.05 0.00 0.00 0.01 -0.13 0.36 0.91 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.00 -0.02 -0.03 0.00 0.00 0.00 -0.01 -0.04 -0.08 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.02 -0.03 0.00 0.00 0.00 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 -0.15 0.37 0.91 0.00 0.01 0.01 0.01 -0.02 -0.05 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 0.01 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 0.00 0.00 34 1 0.00 0.00 0.01 0.00 -0.03 -0.06 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 0.02 0.03 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 0.00 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 0.00 109 110 111 A A A Frequencies -- 3054.2834 3059.7214 3066.8887 Red. masses -- 1.0829 1.0367 1.0666 Frc consts -- 5.9519 5.7181 5.9109 IR Inten -- 18.7176 17.9643 4.9613 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 0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.01 -0.02 -0.06 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.03 -0.07 0.05 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.01 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.21 0.06 0.97 -0.02 0.00 -0.07 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 -0.01 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 0.03 -0.01 -0.07 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.44 0.79 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 0.00 0.00 -0.01 17 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.04 0.11 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 -0.01 -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 0.00 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 -0.02 -0.03 25 1 0.00 0.01 0.01 0.00 0.00 -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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.01 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.04 -0.03 -0.01 0.00 0.00 0.00 32 1 0.03 -0.03 0.00 0.36 -0.36 0.01 0.00 0.00 0.00 33 1 0.01 0.03 -0.03 0.09 0.33 -0.40 0.00 0.00 0.00 34 1 0.00 0.03 0.05 0.00 0.34 0.57 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 -0.22 -0.31 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 0.00 112 113 114 A A A Frequencies -- 3073.8420 3075.7123 3094.3400 Red. masses -- 1.0608 1.0342 1.1041 Frc consts -- 5.9053 5.7643 6.2289 IR Inten -- 17.3805 12.6880 61.5009 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 -0.08 0.19 0.57 0.00 0.01 0.03 0.00 0.00 0.00 4 1 0.24 0.59 -0.43 0.01 0.03 -0.02 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 0.03 0.05 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 -0.02 0.01 0.00 0.03 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 0.00 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 -0.01 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 0.01 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 0.01 0.00 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.04 0.02 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.13 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 0.01 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 0.03 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 -0.03 0.04 -0.01 0.00 0.00 0.00 28 1 0.01 0.03 0.01 -0.26 -0.48 -0.11 0.00 0.00 0.00 29 1 -0.03 0.00 0.02 0.47 0.04 -0.31 0.00 0.00 0.00 30 1 -0.01 0.00 -0.03 0.13 0.03 0.59 0.00 0.00 0.00 31 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.04 0.07 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.08 42 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.05 0.04 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 -0.11 -0.53 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.44 -0.31 -0.49 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 -- 3096.3971 3128.2106 3134.2676 Red. masses -- 1.0661 1.1030 1.1029 Frc consts -- 6.0225 6.3591 6.3836 IR Inten -- 4.2826 10.2393 34.1712 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.02 -0.09 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.10 0.26 0.71 0.00 0.00 0.00 4 1 0.00 0.01 0.00 -0.18 -0.47 0.32 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 0.02 0.04 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 0.00 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 0.00 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 -0.01 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 -0.01 0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.01 18 6 -0.04 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.33 -0.21 -0.12 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.12 0.37 0.80 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 0.03 -0.04 0.00 0.01 -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 0.00 25 1 0.00 0.01 0.03 -0.01 0.03 0.06 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 0.02 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.03 0.10 -0.12 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 -0.08 -0.13 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 -0.01 0.00 0.00 0.00 0.00 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 0.01 0.01 0.00 0.00 0.00 0.08 0.04 -0.02 42 1 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.71 -0.55 0.18 43 1 -0.06 -0.02 -0.09 0.00 0.00 0.00 -0.10 -0.04 -0.20 44 1 0.07 -0.05 -0.08 0.00 0.00 0.00 -0.18 0.15 0.22 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 118 119 120 A A A Frequencies -- 3139.2325 3143.8386 3151.0918 Red. masses -- 1.1021 1.0988 1.1035 Frc consts -- 6.3989 6.3984 6.4555 IR Inten -- 42.4035 5.9518 31.1701 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 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 3 1 -0.02 0.05 0.13 0.00 0.00 0.00 -0.01 0.02 0.05 4 1 -0.04 -0.10 0.07 0.00 0.00 0.00 -0.02 -0.05 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.05 0.08 0.00 0.00 0.00 0.00 -0.01 -0.01 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 0.01 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.04 -0.08 -0.02 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.04 0.17 0.32 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.09 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 0.01 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 0.01 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 0.01 -0.08 -0.11 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 0.03 -0.02 -0.08 0.00 0.00 0.00 -0.04 0.08 -0.03 32 1 -0.28 0.27 -0.03 0.00 0.00 0.00 0.55 -0.52 0.01 33 1 -0.09 -0.35 0.40 0.00 0.00 0.00 -0.12 -0.39 0.48 34 1 0.01 0.37 0.61 0.00 0.00 0.00 -0.01 -0.03 -0.08 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 0.53 0.74 -0.02 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 0.01 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 0.00 121 122 123 A A A Frequencies -- 3165.5259 3167.2494 3168.9843 Red. masses -- 1.1043 1.1044 1.0867 Frc consts -- 6.5197 6.5274 6.4299 IR Inten -- 18.3578 13.2636 0.2113 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 0.02 0.00 0.06 -0.01 0.00 -0.03 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 -0.01 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 -0.08 0.01 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.96 -0.16 -0.13 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 -0.01 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.07 0.04 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.06 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 0.01 0.01 0.00 0.01 0.01 0.00 -0.02 -0.03 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 -0.03 -0.05 -0.07 -0.07 -0.04 0.05 0.00 0.00 0.00 28 1 0.30 0.59 0.12 0.21 0.42 0.10 0.00 0.00 0.00 29 1 -0.11 -0.02 0.05 0.68 0.04 -0.44 0.00 0.00 0.00 30 1 0.16 0.03 0.70 -0.08 -0.02 -0.30 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 0.00 0.00 0.00 0.00 0.00 0.05 0.07 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -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 0.00 124 125 126 A A A Frequencies -- 3172.3194 3180.1338 3180.6166 Red. masses -- 1.1015 1.0892 1.0906 Frc consts -- 6.5309 6.4900 6.5006 IR Inten -- 4.4373 4.5669 0.3948 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 0.00 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 0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 -0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 -0.07 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.07 14 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.15 -0.02 -0.02 0.00 0.00 0.00 0.02 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 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.06 0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.74 -0.46 -0.23 0.04 -0.02 -0.01 0.00 0.00 0.00 20 1 -0.06 -0.16 -0.36 0.01 0.02 0.03 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.01 0.05 -0.07 0.00 0.00 0.00 22 1 0.00 0.01 -0.02 -0.07 -0.55 0.83 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 -0.14 0.59 0.77 25 1 0.00 0.00 0.00 -0.01 0.01 0.03 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 -0.01 -0.01 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 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 0.01 0.01 0.00 0.00 0.00 0.00 0.07 0.09 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 0.01 -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 -0.01 -0.01 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 0.00 127 128 129 A A A Frequencies -- 3247.4348 3787.3544 3916.3544 Red. masses -- 1.0926 1.0672 1.0666 Frc consts -- 6.7889 9.0195 9.6386 IR Inten -- 2.0568 262.7820 75.6351 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.13 0.68 0.71 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 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.01 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 0.00 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 0.04 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 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 0.00 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 -0.03 0.01 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 0.00 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 -0.01 0.00 0.44 -0.23 -0.87 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 -0.01 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 0.00 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 -0.74 -0.62 0.23 ------------------- - 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 -- 7162.867738611.93267********** X 0.99109 -0.12318 -0.05064 Y 0.12007 0.99092 -0.06048 Z 0.05763 0.05386 0.99688 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01209 0.01006 0.00766 Rotational constants (GHZ): 0.25196 0.20956 0.15964 1 imaginary frequencies ignored. Zero-point vibrational energy 1014201.6 (Joules/Mol) 242.40001 (Kcal/Mol) Warning -- explicit consideration of 35 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 36.10 46.28 56.91 65.97 74.36 (Kelvin) 85.75 133.17 137.56 150.00 158.46 181.11 193.69 202.08 219.22 262.92 311.99 316.51 348.22 375.33 386.56 416.20 430.13 457.52 461.29 479.44 531.12 569.40 587.93 622.79 695.95 728.03 742.55 766.74 801.44 842.31 915.84 953.49 1019.72 1042.13 1134.70 1197.99 1239.59 1263.16 1305.53 1324.38 1338.54 1344.64 1376.73 1409.17 1435.13 1452.81 1460.61 1479.35 1515.67 1525.35 1531.59 1580.54 1586.51 1593.54 1605.21 1638.49 1650.31 1658.52 1662.63 1682.46 1687.98 1693.98 1706.71 1762.97 1765.69 1777.11 1807.42 1812.07 1822.84 1866.91 1886.70 1891.67 1904.13 1916.12 1921.52 1940.71 1967.94 1981.41 1984.24 1994.36 2003.63 2018.24 2036.10 2039.32 2042.53 2060.11 2068.75 2099.96 2134.26 2135.99 2136.72 2138.91 2143.62 2148.26 2151.11 2159.42 2178.81 2207.90 4356.91 4361.93 4371.19 4383.88 4394.43 4402.25 4412.56 4422.57 4425.26 4452.06 4455.02 4500.79 4509.51 4516.65 4523.28 4533.71 4554.48 4556.96 4559.46 4564.25 4575.50 4576.19 4672.33 5449.15 5634.75 Zero-point correction= 0.386289 (Hartree/Particle) Thermal correction to Energy= 0.409197 Thermal correction to Enthalpy= 0.410142 Thermal correction to Gibbs Free Energy= 0.331680 Sum of electronic and zero-point Energies= -3883.334794 Sum of electronic and thermal Energies= -3883.311886 Sum of electronic and thermal Enthalpies= -3883.310942 Sum of electronic and thermal Free Energies= -3883.389403 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 256.775 83.145 165.137 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.626 Rotational 0.889 2.981 34.899 Vibrational 254.998 77.183 86.611 Vibration 1 0.593 1.985 6.184 Vibration 2 0.594 1.983 5.691 Vibration 3 0.594 1.981 5.281 Vibration 4 0.595 1.979 4.989 Vibration 5 0.596 1.977 4.752 Vibration 6 0.597 1.974 4.470 Vibration 7 0.602 1.954 3.605 Vibration 8 0.603 1.952 3.542 Vibration 9 0.605 1.946 3.373 Vibration 10 0.606 1.941 3.267 Vibration 11 0.611 1.927 3.008 Vibration 12 0.613 1.919 2.879 Vibration 13 0.615 1.913 2.798 Vibration 14 0.619 1.900 2.642 Vibration 15 0.630 1.863 2.300 Vibration 16 0.646 1.815 1.985 Vibration 17 0.647 1.811 1.959 Vibration 18 0.658 1.776 1.788 Vibration 19 0.669 1.744 1.656 Vibration 20 0.673 1.731 1.605 Vibration 21 0.686 1.694 1.478 Vibration 22 0.692 1.676 1.423 Vibration 23 0.704 1.639 1.320 Vibration 24 0.706 1.634 1.307 Vibration 25 0.715 1.609 1.244 Vibration 26 0.741 1.536 1.083 Vibration 27 0.762 1.479 0.978 Vibration 28 0.773 1.451 0.931 Vibration 29 0.794 1.399 0.849 Vibration 30 0.840 1.286 0.700 Vibration 31 0.861 1.237 0.643 Vibration 32 0.871 1.214 0.619 Vibration 33 0.888 1.177 0.581 Vibration 34 0.913 1.124 0.530 Vibration 35 0.942 1.063 0.475 Q Log10(Q) Ln(Q) Total Bot 0.274247-152 -152.561858 -351.286659 Total V=0 0.131332D+26 25.118372 57.837188 Vib (Bot) 0.103263-167 -167.986056 -386.802188 Vib (Bot) 1 0.825441D+01 0.916686 2.110747 Vib (Bot) 2 0.643568D+01 0.808595 1.861858 Vib (Bot) 3 0.523138D+01 0.718616 1.654674 Vib (Bot) 4 0.450993D+01 0.654170 1.506282 Vib (Bot) 5 0.399900D+01 0.601952 1.386045 Vib (Bot) 6 0.346490D+01 0.539690 1.242683 Vib (Bot) 7 0.222029D+01 0.346410 0.797639 Vib (Bot) 8 0.214835D+01 0.332104 0.764699 Vib (Bot) 9 0.196687D+01 0.293775 0.676442 Vib (Bot) 10 0.185957D+01 0.269412 0.620344 Vib (Bot) 11 0.162119D+01 0.209835 0.483163 Vib (Bot) 12 0.151261D+01 0.179727 0.413836 Vib (Bot) 13 0.144752D+01 0.160625 0.369852 Vib (Bot) 14 0.132987D+01 0.123808 0.285078 Vib (Bot) 15 0.109807D+01 0.040629 0.093552 Vib (Bot) 16 0.913407D+00 -0.039336 -0.090574 Vib (Bot) 17 0.899171D+00 -0.046158 -0.106282 Vib (Bot) 18 0.809411D+00 -0.091831 -0.211448 Vib (Bot) 19 0.744247D+00 -0.128283 -0.295383 Vib (Bot) 20 0.719809D+00 -0.142783 -0.328769 Vib (Bot) 21 0.661342D+00 -0.179574 -0.413485 Vib (Bot) 22 0.636503D+00 -0.196200 -0.451766 Vib (Bot) 23 0.591866D+00 -0.227777 -0.524475 Vib (Bot) 24 0.586114D+00 -0.232018 -0.534241 Vib (Bot) 25 0.559594D+00 -0.252127 -0.580543 Vib (Bot) 26 0.493480D+00 -0.306730 -0.706273 Vib (Bot) 27 0.451768D+00 -0.345084 -0.794585 Vib (Bot) 28 0.433408D+00 -0.363103 -0.836076 Vib (Bot) 29 0.401629D+00 -0.396174 -0.912225 Vib (Bot) 30 0.344653D+00 -0.462617 -1.065216 Vib (Bot) 31 0.323070D+00 -0.490703 -1.129885 Vib (Bot) 32 0.313872D+00 -0.503247 -1.158769 Vib (Bot) 33 0.299292D+00 -0.523905 -1.206335 Vib (Bot) 34 0.279828D+00 -0.553109 -1.273581 Vib (Bot) 35 0.258869D+00 -0.586919 -1.351432 Vib (V=0) 0.494508D+10 9.694174 22.321660 Vib (V=0) 1 0.876954D+01 0.942977 2.171284 Vib (V=0) 2 0.695507D+01 0.842302 1.939472 Vib (V=0) 3 0.575522D+01 0.760062 1.750107 Vib (V=0) 4 0.503756D+01 0.702221 1.616923 Vib (V=0) 5 0.453014D+01 0.656112 1.510753 Vib (V=0) 6 0.400079D+01 0.602145 1.386491 Vib (V=0) 7 0.277590D+01 0.443403 1.020973 Vib (V=0) 8 0.270576D+01 0.432290 0.995384 Vib (V=0) 9 0.252942D+01 0.403022 0.927992 Vib (V=0) 10 0.242562D+01 0.384822 0.886085 Vib (V=0) 11 0.219655D+01 0.341740 0.786886 Vib (V=0) 12 0.209311D+01 0.320791 0.738649 Vib (V=0) 13 0.203144D+01 0.307805 0.708746 Vib (V=0) 14 0.192075D+01 0.283472 0.652718 Vib (V=0) 15 0.170655D+01 0.232118 0.534472 Vib (V=0) 16 0.154130D+01 0.187888 0.432628 Vib (V=0) 17 0.152884D+01 0.184362 0.424508 Vib (V=0) 18 0.145139D+01 0.161785 0.372523 Vib (V=0) 19 0.139661D+01 0.145074 0.334045 Vib (V=0) 20 0.137643D+01 0.138753 0.319491 Vib (V=0) 21 0.132908D+01 0.123551 0.284486 Vib (V=0) 22 0.130940D+01 0.117074 0.269573 Vib (V=0) 23 0.127479D+01 0.105440 0.242784 Vib (V=0) 24 0.127041D+01 0.103943 0.239339 Vib (V=0) 25 0.125043D+01 0.097060 0.223488 Vib (V=0) 26 0.120251D+01 0.080089 0.184412 Vib (V=0) 27 0.117387D+01 0.069618 0.160302 Vib (V=0) 28 0.116170D+01 0.065093 0.149882 Vib (V=0) 29 0.114133D+01 0.057412 0.132196 Vib (V=0) 30 0.110728D+01 0.044256 0.101904 Vib (V=0) 31 0.109529D+01 0.039531 0.091022 Vib (V=0) 32 0.109035D+01 0.037567 0.086501 Vib (V=0) 33 0.108273D+01 0.034521 0.079487 Vib (V=0) 34 0.107298D+01 0.030591 0.070438 Vib (V=0) 35 0.106304D+01 0.026549 0.061132 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.280948D+09 8.448626 19.453680 Rotational 0.945306D+07 6.975572 16.061849 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000964 -0.000002124 0.000003709 2 6 0.000000211 -0.000002491 0.000007566 3 1 -0.000001839 -0.000000899 0.000004135 4 1 0.000000630 -0.000002101 0.000004275 5 6 0.000000797 -0.000004469 0.000009331 6 1 0.000001481 -0.000002124 0.000003563 7 6 0.000003257 -0.000002251 0.000005005 8 1 0.000002526 -0.000001680 0.000001403 9 6 -0.000000982 -0.000000164 0.000000852 10 1 -0.000001416 0.000001194 0.000000061 11 6 0.000001417 0.000000803 -0.000004282 12 6 0.000000117 0.000003193 -0.000007043 13 1 -0.000000725 0.000002233 -0.000003059 14 6 0.000001586 0.000002264 -0.000006966 15 1 0.000000627 0.000001372 -0.000004002 16 6 -0.000000031 0.000001613 -0.000003555 17 1 -0.000001148 0.000001465 -0.000001526 18 6 0.000001642 0.000000221 -0.000003114 19 1 0.000000468 0.000001054 -0.000002424 20 1 0.000002143 -0.000000517 -0.000001342 21 6 0.000000282 -0.000000819 0.000001979 22 1 0.000001077 -0.000001165 0.000001212 23 8 0.000001335 -0.000001057 -0.000000475 24 1 0.000001663 -0.000000618 -0.000001539 25 1 0.000002279 -0.000001798 0.000001091 26 8 -0.000002530 -0.000002130 0.000006892 27 6 0.000000839 -0.000002637 0.000004312 28 1 0.000002592 -0.000002845 0.000001482 29 1 0.000000900 -0.000002129 0.000002969 30 1 -0.000000867 -0.000000507 0.000001833 31 6 0.000000716 -0.000006240 0.000013219 32 1 0.000000299 -0.000002990 0.000005877 33 1 0.000000541 -0.000002856 0.000006420 34 1 -0.000001041 -0.000002461 0.000006366 35 8 -0.000000429 0.000002030 -0.000004173 36 17 -0.000007347 0.000000928 0.000006007 37 1 0.000000518 0.000001545 -0.000004298 38 35 0.000018389 -0.000000080 -0.000019450 39 1 -0.000002152 0.000001319 -0.000001020 40 8 0.000007497 0.000006355 -0.000009137 41 6 -0.000009185 0.000000088 -0.000009811 42 1 -0.000003907 0.000000926 -0.000000523 43 1 -0.000004773 0.000001327 -0.000007172 44 1 -0.000002608 0.000004016 -0.000005405 45 1 -0.000015809 0.000015206 0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019450 RMS 0.000004615 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 --- -0.02669 0.00014 0.00019 0.00023 0.00057 Eigenvalues --- 0.00064 0.00080 0.00102 0.00116 0.00183 Eigenvalues --- 0.00222 0.00233 0.00269 0.00303 0.00413 Eigenvalues --- 0.00501 0.00634 0.00665 0.00773 0.00963 Eigenvalues --- 0.01042 0.01140 0.01486 0.01635 0.01822 Eigenvalues --- 0.02003 0.02130 0.02242 0.02508 0.02696 Eigenvalues --- 0.02801 0.03227 0.03523 0.03598 0.03975 Eigenvalues --- 0.04208 0.04557 0.04940 0.04986 0.05072 Eigenvalues --- 0.05220 0.05278 0.05512 0.05699 0.05918 Eigenvalues --- 0.06091 0.06182 0.06297 0.06442 0.06755 Eigenvalues --- 0.07058 0.07222 0.07552 0.08245 0.08816 Eigenvalues --- 0.09290 0.09397 0.09487 0.09667 0.09777 Eigenvalues --- 0.10057 0.10705 0.11165 0.11423 0.11615 Eigenvalues --- 0.12758 0.13131 0.13217 0.13378 0.13634 Eigenvalues --- 0.13947 0.14775 0.15414 0.15996 0.17014 Eigenvalues --- 0.17608 0.18364 0.18741 0.19033 0.19255 Eigenvalues --- 0.20751 0.22050 0.24464 0.25142 0.25749 Eigenvalues --- 0.28078 0.31165 0.32787 0.34594 0.36097 Eigenvalues --- 0.37081 0.40048 0.42814 0.45536 0.47976 Eigenvalues --- 0.51175 0.52506 0.56200 0.59189 0.60534 Eigenvalues --- 0.63332 0.65863 0.67483 0.69641 0.72700 Eigenvalues --- 0.73429 0.74322 0.75060 0.76499 0.77549 Eigenvalues --- 0.80302 0.81641 0.82443 0.83494 0.84720 Eigenvalues --- 0.84925 0.86344 0.86845 0.87124 0.87730 Eigenvalues --- 0.88736 0.89212 0.90094 0.92859 0.93633 Eigenvalues --- 0.94570 1.07601 1.11231 1.15192 Eigenvectors required to have negative eigenvalues: Y9 Z9 Y35 X35 X39 1 0.44396 0.40745 -0.37243 0.36827 0.22257 Z11 Z8 Y7 X30 X27 1 -0.18059 0.13526 0.13473 0.11660 0.11460 Angle between quadratic step and forces= 88.39 degrees. Linear search not attempted -- option 19 set. TrRot= -0.000020 0.000001 -0.000033 -0.000001 -0.000003 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.69660 0.00000 0.00000 0.00003 0.00002 -1.69659 Y1 2.56410 0.00000 0.00000 -0.00002 -0.00002 2.56408 Z1 1.90814 0.00000 0.00000 -0.00014 -0.00018 1.90797 X2 -4.23570 0.00000 0.00000 -0.00006 -0.00007 -4.23577 Y2 3.34091 0.00000 0.00000 -0.00001 0.00000 3.34091 Z2 0.85148 0.00001 0.00000 0.00009 0.00005 0.85153 X3 -4.02027 0.00000 0.00000 -0.00020 -0.00021 -4.02048 Y3 4.04104 0.00000 0.00000 0.00014 0.00015 4.04119 Z3 -1.07452 0.00000 0.00000 0.00013 0.00009 -1.07444 X4 -4.90435 0.00000 0.00000 0.00000 -0.00002 -4.90436 Y4 4.91538 0.00000 0.00000 -0.00010 -0.00009 4.91529 Z4 2.00569 0.00000 0.00000 0.00026 0.00021 2.00590 X5 -6.27891 0.00000 0.00000 -0.00004 -0.00006 -6.27897 Y5 1.29640 0.00000 0.00000 -0.00002 -0.00001 1.29640 Z5 0.86270 0.00001 0.00000 0.00009 0.00004 0.86274 X6 -6.21980 0.00000 0.00000 -0.00006 -0.00009 -6.21989 Y6 0.25714 0.00000 0.00000 0.00000 0.00002 0.25715 Z6 2.65129 0.00000 0.00000 0.00010 0.00005 2.65135 X7 -4.60942 0.00000 0.00000 0.00005 0.00002 -4.60939 Y7 -2.69084 0.00000 0.00000 0.00000 0.00001 -2.69083 Z7 -0.68461 0.00001 0.00000 0.00014 0.00009 -0.68452 X8 -4.11950 0.00000 0.00000 0.00028 0.00025 -4.11925 Y8 -2.82764 0.00000 0.00000 0.00017 0.00018 -2.82746 Z8 1.32002 0.00000 0.00000 0.00009 0.00005 1.32006 X9 -2.14145 0.00000 0.00000 -0.00009 -0.00011 -2.14156 Y9 -2.53879 0.00000 0.00000 -0.00004 -0.00004 -2.53883 Z9 -2.08176 0.00000 0.00000 -0.00010 -0.00014 -2.08190 X10 -1.96166 0.00000 0.00000 -0.00019 -0.00020 -1.96186 Y10 -1.12357 0.00000 0.00000 -0.00003 -0.00002 -1.12360 Z10 -3.54323 0.00000 0.00000 -0.00010 -0.00014 -3.54338 X11 -0.00141 0.00000 0.00000 -0.00005 -0.00007 -0.00148 Y11 -4.16182 0.00000 0.00000 -0.00002 -0.00002 -4.16184 Z11 -1.58029 0.00000 0.00000 -0.00021 -0.00025 -1.58054 X12 2.65940 0.00000 0.00000 -0.00006 -0.00008 2.65932 Y12 -3.26023 0.00000 0.00000 0.00000 -0.00001 -3.26024 Z12 -2.00107 -0.00001 0.00000 -0.00026 -0.00028 -2.00136 X13 2.81172 0.00000 0.00000 -0.00005 -0.00007 2.81165 Y13 -2.25740 0.00000 0.00000 0.00000 -0.00001 -2.25740 Z13 -3.80123 0.00000 0.00000 -0.00026 -0.00028 -3.80151 X14 3.53146 0.00000 0.00000 -0.00007 -0.00009 3.53137 Y14 -1.41801 0.00000 0.00000 0.00000 -0.00001 -1.41802 Z14 0.04704 -0.00001 0.00000 -0.00025 -0.00027 0.04677 X15 5.50757 0.00000 0.00000 -0.00005 -0.00007 5.50750 Y15 -0.98005 0.00000 0.00000 -0.00005 -0.00007 -0.98012 Z15 -0.28505 0.00000 0.00000 -0.00020 -0.00022 -0.28527 X16 2.06338 0.00000 0.00000 -0.00001 -0.00003 2.06335 Y16 1.04682 0.00000 0.00000 0.00004 0.00004 1.04686 Z16 0.02787 0.00000 0.00000 -0.00030 -0.00032 0.02755 X17 2.32962 0.00000 0.00000 0.00004 0.00003 2.32966 Y17 1.80555 0.00000 0.00000 0.00003 0.00002 1.80557 Z17 -1.87915 0.00000 0.00000 -0.00030 -0.00032 -1.87947 X18 2.76018 0.00000 0.00000 0.00002 0.00000 2.76018 Y18 3.04762 0.00000 0.00000 0.00003 0.00002 3.04764 Z18 1.96560 0.00000 0.00000 -0.00028 -0.00031 1.96530 X19 4.40610 0.00000 0.00000 -0.00001 -0.00003 4.40608 Y19 4.14811 0.00000 0.00000 0.00006 0.00005 4.14815 Z19 1.42674 0.00000 0.00000 -0.00033 -0.00035 1.42639 X20 3.10442 0.00000 0.00000 0.00011 0.00008 3.10450 Y20 2.18939 0.00000 0.00000 0.00000 0.00000 2.18938 Z20 3.80697 0.00000 0.00000 -0.00031 -0.00033 3.80664 X21 0.34731 0.00000 0.00000 0.00001 -0.00001 0.34731 Y21 4.59647 0.00000 0.00000 0.00000 0.00000 4.59647 Z21 2.11677 0.00000 0.00000 -0.00016 -0.00019 2.11658 X22 0.16847 0.00000 0.00000 0.00006 0.00004 0.16851 Y22 5.69265 0.00000 0.00000 -0.00004 -0.00004 5.69261 Z22 3.83723 0.00000 0.00000 -0.00012 -0.00016 3.83708 X23 -0.57008 0.00000 0.00000 -0.00003 -0.00005 -0.57013 Y23 0.60862 0.00000 0.00000 0.00012 0.00012 0.60875 Z23 0.40857 0.00000 0.00000 -0.00036 -0.00040 0.40817 X24 -0.21769 0.00000 0.00000 0.00001 -0.00002 -0.21771 Y24 -5.39725 0.00000 0.00000 -0.00006 -0.00006 -5.39731 Z24 0.04032 0.00000 0.00000 -0.00024 -0.00027 0.04006 X25 -1.95631 0.00000 0.00000 0.00019 0.00017 -1.95615 Y25 1.81008 0.00000 0.00000 -0.00015 -0.00015 1.80994 Z25 3.81911 0.00000 0.00000 -0.00016 -0.00020 3.81890 X26 -5.96598 0.00000 0.00000 -0.00004 -0.00006 -5.96604 Y26 -0.46529 0.00000 0.00000 -0.00005 -0.00004 -0.46532 Z26 -1.16724 0.00001 0.00000 0.00011 0.00006 -1.16718 X27 -6.19401 0.00000 0.00000 0.00003 0.00000 -6.19400 Y27 -4.98194 0.00000 0.00000 -0.00010 -0.00009 -4.98203 Z27 -1.40908 0.00000 0.00000 0.00051 0.00046 -1.40863 X28 -5.19562 0.00000 0.00000 0.00014 0.00011 -5.19551 Y28 -6.73999 0.00000 0.00000 -0.00005 -0.00003 -6.74003 Z28 -1.03468 0.00000 0.00000 0.00052 0.00047 -1.03421 X29 -7.90893 0.00000 0.00000 0.00017 0.00014 -7.90879 Y29 -4.93886 0.00000 0.00000 -0.00009 -0.00007 -4.93893 Z29 -0.27640 0.00000 0.00000 0.00072 0.00066 -0.27574 X30 -6.69540 0.00000 0.00000 -0.00023 -0.00025 -6.69565 Y30 -4.90630 0.00000 0.00000 -0.00027 -0.00025 -4.90655 Z30 -3.40232 0.00000 0.00000 0.00056 0.00051 -3.40181 X31 -8.88142 0.00000 0.00000 -0.00003 -0.00005 -8.88147 Y31 2.45139 -0.00001 0.00000 -0.00002 0.00000 2.45139 Z31 0.53427 0.00001 0.00000 0.00005 -0.00001 0.53426 X32 -10.31601 0.00000 0.00000 -0.00004 -0.00006 -10.31607 Y32 0.97714 0.00000 0.00000 -0.00002 0.00001 0.97715 Z32 0.49434 0.00001 0.00000 0.00007 0.00001 0.49435 X33 -9.29631 0.00000 0.00000 -0.00004 -0.00006 -9.29637 Y33 3.73520 0.00000 0.00000 0.00002 0.00004 3.73524 Z33 2.08906 0.00001 0.00000 0.00001 -0.00005 2.08902 X34 -8.97662 0.00000 0.00000 -0.00001 -0.00002 -8.97664 Y34 3.51326 0.00000 0.00000 -0.00007 -0.00005 3.51322 Z34 -1.23036 0.00001 0.00000 0.00002 -0.00004 -1.23040 X35 -1.31088 0.00000 0.00000 -0.00019 -0.00022 -1.31109 Y35 -5.36517 0.00000 0.00000 0.00002 0.00002 -5.36514 Z35 -3.70196 0.00000 0.00000 -0.00016 -0.00020 -3.70216 X36 0.25012 -0.00001 0.00000 -0.00011 -0.00012 0.25000 Y36 6.87083 0.00000 0.00000 0.00005 0.00005 6.87087 Z36 -0.43331 0.00001 0.00000 -0.00011 -0.00014 -0.43345 X37 3.91817 0.00000 0.00000 -0.00005 -0.00007 3.91810 Y37 -4.88528 0.00000 0.00000 0.00001 0.00000 -4.88528 Z37 -2.06867 0.00000 0.00000 -0.00026 -0.00028 -2.06896 X38 3.48136 0.00002 0.00000 -0.00021 -0.00024 3.48112 Y38 -3.06170 0.00000 0.00000 0.00004 0.00003 -3.06167 Z38 3.38048 -0.00002 0.00000 -0.00022 -0.00025 3.38023 X39 -0.53992 0.00000 0.00000 -0.00033 -0.00035 -0.54027 Y39 -4.89834 0.00000 0.00000 0.00006 0.00006 -4.89828 Z39 -5.29137 0.00000 0.00000 -0.00021 -0.00025 -5.29162 X40 6.03138 0.00001 0.00000 0.00063 0.00062 6.03200 Y40 1.34039 0.00001 0.00000 -0.00015 -0.00016 1.34023 Z40 -4.86763 -0.00001 0.00000 0.00064 0.00063 -4.86700 X41 6.97032 -0.00001 0.00000 0.00020 0.00020 6.97052 Y41 3.66517 0.00000 0.00000 0.00008 0.00006 3.66524 Z41 -3.92184 -0.00001 0.00000 0.00043 0.00042 -3.92143 X42 5.34301 0.00000 0.00000 -0.00001 -0.00001 5.34299 Y42 4.84947 0.00000 0.00000 -0.00019 -0.00020 4.84927 Z42 -3.49107 0.00000 0.00000 0.00035 0.00033 -3.49074 X43 8.06959 0.00000 0.00000 0.00023 0.00022 8.06981 Y43 3.39851 0.00000 0.00000 0.00040 0.00038 3.39889 Z43 -2.19297 -0.00001 0.00000 0.00045 0.00044 -2.19253 X44 8.13887 0.00000 0.00000 0.00004 0.00004 8.13891 Y44 4.64199 0.00000 0.00000 0.00017 0.00016 4.64215 Z44 -5.31465 -0.00001 0.00000 0.00035 0.00034 -5.31431 X45 7.43265 -0.00002 0.00000 0.00080 0.00079 7.43344 Y45 0.27809 0.00002 0.00000 0.00002 0.00000 0.27809 Z45 -5.28888 0.00000 0.00000 0.00094 0.00092 -5.28796 Item Value Threshold Converged? 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MACBETH ACT I, SCENE VII Job cpu time: 22 days 9 hours 13 minutes 40.0 seconds. File lengths (MBytes): RWF= 4585 Int= 0 D2E= 0 Chk= 119 Scr= 2 Normal termination of Gaussian 09 at Sat Jun 4 14:54:46 2016.