reacpth

http://server.ccl.net/cca/software/SOURCES/FORTRAN/molden/test/reacpth.shtml
CCL reacpth
test
ampac.arc.Z, ampac.test, bucky.xyz, chemx.test, complex2.out, esp.test, esp.txt, gamess_uk.freq.Z, gamess_uk.input, gamess_uk.test1.Z, gamess_uk.test2.Z, gaussian.freq.Z, gaussian.input, gaussian.test.Z, mopac.freq.Z, mopac.test, pdb.test, reacpth.xyz, vamp.test
10
Input Geometry
 C 0.000000 0.000000 0.000000 0.000000
 H 1.070860 0.000000 0.000000 0.000000
 H -0.357652 1.007862 0.000000 0.000000
 H -0.357386 -0.503905 -0.874441 0.000000
 O -0.476922 -0.672592 1.167050 0.000000
 C -1.050823 -2.776752 3.226941 0.000000
 H 0.019804 -2.793463 3.212141 0.000000
 I -1.458293 -4.270705 4.689464 0.000000
 H -1.392643 -1.763433 3.233782 0.000000
 H -1.428068 -3.273182 2.356576 0.000000
10
FINAL HEAT OF FORMATION =        -39.84288
 C 0.000000 0.000000 0.000000 0.162200
 H 1.147650 0.000000 0.000000 -0.129400
 H -0.276842 1.112698 0.000000 -0.125600
 H -0.279846 -0.358845 -1.052332 -0.128100
 O -0.552136 -0.694642 0.968588 -0.777000
 C -0.334939 -3.313742 2.415356 -0.321300
 H 0.388530 -2.584483 2.834888 0.129300
 I -0.185395 -5.117037 3.411480 -0.068400
 H -1.360448 -2.905721 2.519811 0.127800
 H -0.110610 -3.449395 1.337324 0.130500
10
FINAL HEAT OF FORMATION =        -40.78671
 C 0.000000 0.000000 0.000000 0.162600
 H 1.145850 0.000000 0.000000 -0.128400
 H -0.275153 1.114888 0.000000 -0.125100
 H -0.278006 -0.357362 -1.055337 -0.127900
 O -0.548802 -0.692650 0.969578 -0.776300
 C -0.339286 -3.149348 2.296505 -0.309900
 H 0.387395 -2.424824 2.714009 0.130500
 I -0.184555 -4.963655 3.276460 -0.084100
 H -1.364330 -2.739748 2.416462 0.127800
 H -0.135688 -3.280778 1.215628 0.130800
10
FINAL HEAT OF FORMATION =        -40.91960
 C 0.000000 0.000000 0.000000 0.159800
 H 1.147280 0.000000 0.000000 -0.127900
 H -0.284047 1.110292 0.000000 -0.121300
 H -0.276844 -0.364861 -1.052343 -0.127200
 O -0.542357 -0.699878 0.970370 -0.777100
 C -0.163658 -3.208270 2.095172 -0.306300
 H 0.541902 -2.478928 2.541758 0.130100
 I 0.118970 -5.080317 2.934628 -0.088900
 H -1.201072 -2.863391 2.280590 0.127500
 H 0.009465 -3.248686 1.000707 0.131400
10
FINAL HEAT OF FORMATION =        -41.04730
 C 0.000000 0.000000 0.000000 0.158200
 H 1.147350 0.000000 0.000000 -0.127700
 H -0.282104 1.109085 0.000000 -0.119600
 H -0.273122 -0.360552 -1.055277 -0.127400
 O -0.545825 -0.700011 0.969588 -0.775500
 C -0.006976 -3.264605 1.803254 -0.302800
 H 0.671016 -2.548604 2.309830 0.129900
 I 0.399162 -5.197572 2.431598 -0.093500
 H -1.056222 -3.002367 2.046827 0.127200
 H 0.140318 -3.181281 0.707545 0.131200
10
FINAL HEAT OF FORMATION =        -41.17535
 C 0.000000 0.000000 0.000000 0.158500
 H 1.147450 0.000000 0.000000 -0.128900
 H -0.273899 1.113354 0.000000 -0.120500
 H -0.271616 -0.351067 -1.058261 -0.127900
 O -0.542541 -0.701695 0.968072 -0.771100
 C 0.154050 -3.309712 1.340411 -0.300000
 H 0.802306 -2.653330 1.955181 0.129200
 I 0.684282 -5.294886 1.623829 -0.098000
 H -0.902532 -3.157978 1.638419 0.126700
 H 0.272868 -3.030566 0.273663 0.132000
10
FINAL HEAT OF FORMATION =        -41.30500
 C 0.000000 0.000000 0.000000 0.156500
 H 1.148140 0.000000 0.000000 -0.127400
 H -0.281791 1.109494 0.000000 -0.118300
 H -0.275054 -0.358709 -1.054457 -0.127400
 O -0.545760 -0.701446 0.967447 -0.772000
 C 0.152871 -3.289249 1.291776 -0.298100
 H 0.793240 -2.642360 1.924803 0.129200
 I 0.689713 -5.277765 1.540997 -0.101200
 H -0.906687 -3.147569 1.584415 0.126600
 H 0.276556 -2.989085 0.231255 0.132200
10
FINAL HEAT OF FORMATION =        -41.40341
 C 0.000000 0.000000 0.000000 0.155700
 H 1.147300 0.000000 0.000000 -0.126500
 H -0.284406 1.109529 0.000000 -0.117400
 H -0.274174 -0.366633 -1.051554 -0.125900
 O -0.536664 -0.697259 0.977036 -0.774000
 C -0.104098 -3.304470 1.390511 -0.296400
 H 0.635452 -2.703334 1.957593 0.129400
 I 0.231492 -5.327169 1.711288 -0.103600
 H -1.124787 -3.036482 1.730564 0.126400
 H -0.011416 -3.064587 0.312469 0.132300
10
FINAL HEAT OF FORMATION =        -41.46831
 C 0.000000 0.000000 0.000000 0.155500
 H 1.150900 0.000000 0.000000 -0.126200
 H -0.287642 1.107558 0.000000 -0.116600
 H -0.280351 -0.375821 -1.044928 -0.124100
 O -0.533403 -0.694236 0.981824 -0.777300
 C -0.534004 -3.280409 1.559930 -0.294300
 H 0.353503 -2.790380 2.010034 0.130000
 I -0.534475 -5.306086 2.012745 -0.105500
 H -1.451671 -2.805289 1.963118 0.127100
 H -0.506453 -3.136005 0.460818 0.131500
10
FINAL HEAT OF FORMATION =        -41.56887
 C 0.000000 0.000000 0.000000 0.154500
 H 1.147040 0.000000 0.000000 -0.123900
 H -0.285094 1.109239 0.000000 -0.116700
 H -0.279168 -0.372950 -1.047761 -0.124300
 O -0.543078 -0.691403 0.979845 -0.776900
 C -0.562531 -3.258878 1.526027 -0.289300
 H 0.323251 -2.780429 1.988637 0.129800
 I -0.577924 -5.290578 1.958233 -0.110500
 H -1.483845 -2.788513 1.922513 0.126700
 H -0.520111 -3.107870 0.429337 0.130800
10
FINAL HEAT OF FORMATION =        -41.68551
 C 0.000000 0.000000 0.000000 0.154400
 H 1.146310 0.000000 0.000000 -0.123100
 H -0.282263 1.109364 0.000000 -0.117500
 H -0.278695 -0.349049 -1.055741 -0.125700
 O -0.540318 -0.697253 0.975833 -0.772100
 C -0.421797 -3.286361 1.181927 -0.287100
 H 0.448104 -2.828503 1.694059 0.128900
 I -0.327032 -5.356492 1.346710 -0.115600
 H -1.354966 -2.916837 1.651513 0.126400
 H -0.410854 -2.990475 0.113308 0.131500
10
FINAL HEAT OF FORMATION =        -41.77551
 C 0.000000 0.000000 0.000000 0.154300
 H 1.147340 0.000000 0.000000 -0.123200
 H -0.279583 1.111445 0.000000 -0.117100
 H -0.280879 -0.353211 -1.054994 -0.126100
 O -0.543046 -0.698601 0.971608 -0.769700
 C -0.456952 -3.272106 0.988535 -0.280200
 H 0.428393 -2.862266 1.512556 0.128900
 I -0.387389 -5.351447 1.002212 -0.122800
 H -1.377496 -2.929660 1.503628 0.126500
 H -0.454597 -2.917740 -0.061077 0.129400
10
FINAL HEAT OF FORMATION =        -41.81980
 C 0.000000 0.000000 0.000000 0.150900
 H 1.145880 0.000000 0.000000 -0.120700
 H -0.288603 1.106988 0.000000 -0.113000
 H -0.278691 -0.375824 -1.047682 -0.125000
 O -0.542033 -0.693359 0.978745 -0.771800
 C -0.795186 -3.228171 0.864106 -0.268000
 H 0.180079 -2.999986 1.336959 0.123800
 I -1.002489 -5.303884 0.770231 -0.134100
 H -1.617852 -2.808700 1.472721 0.126300
 H -0.811252 -2.808228 -0.160497 0.131600
10
FINAL HEAT OF FORMATION =        -41.91787
 C 0.000000 0.000000 0.000000 0.149000
 H 1.145370 0.000000 0.000000 -0.117500
 H -0.286736 1.107710 0.000000 -0.113700
 H -0.291756 -0.363390 -1.047833 -0.124600
 O -0.540437 -0.695358 0.979016 -0.769600
 C -0.897235 -3.168463 0.615602 -0.269400
 H 0.096555 -3.016488 1.081664 0.125900
 I -1.192263 -5.213413 0.315103 -0.137000
 H -1.692907 -2.788627 1.284195 0.123900
 H -0.938018 -2.632195 -0.352969 0.133000
10
FINAL HEAT OF FORMATION =        -41.94834
 C 0.000000 0.000000 0.000000 0.148800
 H 1.145960 0.000000 0.000000 -0.119200
 H -0.283928 1.107060 0.000000 -0.111100
 H -0.279090 -0.368321 -1.050816 -0.124800
 O -0.543826 -0.701676 0.972205 -0.767800
 C -0.754020 -3.168612 0.625728 -0.270200
 H 0.160932 -2.954783 1.213250 0.127400
 I -0.929453 -5.227576 0.336551 -0.139300
 H -1.642467 -2.799266 1.173475 0.125200
 H -0.686094 -2.663624 -0.358678 0.131000
10
FINAL HEAT OF FORMATION =        -41.93036
 C 0.000000 0.000000 0.000000 0.147500
 H 1.145480 0.000000 0.000000 -0.117500
 H -0.291504 1.105389 0.000000 -0.110200
 H -0.278568 -0.367103 -1.051032 -0.124300
 O -0.543171 -0.700228 0.973992 -0.766900
 C -0.760556 -3.143015 0.640584 -0.265900
 H 0.152118 -2.930452 1.231476 0.127500
 I -0.943958 -5.203928 0.359297 -0.145200
 H -1.651822 -2.768067 1.180126 0.124900
 H -0.687062 -2.646396 -0.347662 0.130100
10
FINAL HEAT OF FORMATION =        -41.89083
 C 0.000000 0.000000 0.000000 0.146400
 H 1.145420 0.000000 0.000000 -0.116000
 H -0.291593 1.105056 0.000000 -0.109600
 H -0.279097 -0.368400 -1.049639 -0.123000
 O -0.536340 -0.701052 0.978284 -0.766700
 C -1.134644 -3.042059 0.573041 -0.256800
 H -0.131497 -3.003863 1.041267 0.125900
 I -1.645569 -5.041173 0.226982 -0.154000
 H -1.885425 -2.588864 1.246854 0.124700
 H -1.118201 -2.506167 -0.395645 0.129100
10
FINAL HEAT OF FORMATION =        -41.80659
 C 0.000000 0.000000 0.000000 0.145100
 H 1.145030 0.000000 0.000000 -0.114400
 H -0.291310 1.105203 0.000000 -0.109300
 H -0.284910 -0.368188 -1.048173 -0.121700
 O -0.538944 -0.696381 0.980335 -0.765500
 C -1.134719 -3.015091 0.593988 -0.252900
 H -0.134479 -2.974769 1.067657 0.126000
 I -1.648979 -5.016553 0.260501 -0.159900
 H -1.890424 -2.556646 1.259215 0.124100
 H -1.113659 -2.488137 -0.379784 0.128600
10
FINAL HEAT OF FORMATION =        -41.66107
 C 0.000000 0.000000 0.000000 0.142400
 H 1.142570 0.000000 0.000000 -0.112600
 H -0.287882 1.108188 0.000000 -0.108400
 H -0.290801 -0.368310 -1.045492 -0.118800
 O -0.546636 -0.690924 0.981659 -0.764100
 C -0.722982 -3.071718 0.735240 -0.247300
 H 0.166899 -2.841597 1.350179 0.125100
 I -0.876905 -5.149794 0.520154 -0.167700
 H -1.637522 -2.687999 1.226187 0.125200
 H -0.611562 -2.630118 -0.274412 0.126200
10
FINAL HEAT OF FORMATION =        -41.51792
 C 0.000000 0.000000 0.000000 0.141700
 H 1.144440 0.000000 0.000000 -0.113800
 H -0.287583 1.106158 0.000000 -0.105500
 H -0.283874 -0.373476 -1.045596 -0.118000
 O -0.540380 -0.694638 0.981910 -0.762100
 C -0.718755 -3.052644 0.761417 -0.235800
 H 0.158605 -2.821046 1.394269 0.125200
 I -0.876661 -5.140050 0.566229 -0.179800
 H -1.648967 -2.678848 1.229361 0.122100
 H -0.589197 -2.624458 -0.250890 0.126000
10
FINAL HEAT OF FORMATION =        -41.30540
 C 0.000000 0.000000 0.000000 0.139900
 H 1.144280 0.000000 0.000000 -0.112300
 H -0.290289 1.105265 0.000000 -0.104000
 H -0.283549 -0.373016 -1.045695 -0.116800
 O -0.540321 -0.694829 0.982667 -0.760500
 C -0.711163 -3.029185 0.772684 -0.230600
 H 0.162434 -2.804448 1.413237 0.123200
 I -0.864098 -5.118862 0.584710 -0.187300
 H -1.644361 -2.650607 1.230369 0.122800
 H -0.569545 -2.606528 -0.240518 0.125500
10
FINAL HEAT OF FORMATION =        -41.04794
 C 0.000000 0.000000 0.000000 0.138100
 H 1.143720 0.000000 0.000000 -0.110800
 H -0.289445 1.105403 0.000000 -0.102600
 H -0.285567 -0.371742 -1.045248 -0.115100
 O -0.539243 -0.696656 0.983228 -0.758800
 C -0.711480 -3.008281 0.803374 -0.220500
 H 0.199257 -2.777952 1.387561 0.123300
 I -0.867725 -5.105268 0.640220 -0.198600
 H -1.620613 -2.639994 1.314288 0.120900
 H -0.638472 -2.599219 -0.222798 0.124200
10
FINAL HEAT OF FORMATION =        -40.73532
 C 0.000000 0.000000 0.000000 0.136600
 H 1.143830 0.000000 0.000000 -0.110800
 H -0.288300 1.104721 0.000000 -0.100300
 H -0.277334 -0.372590 -1.046100 -0.113400
 O -0.539203 -0.694320 0.985195 -0.755900
 C -0.708836 -2.982241 0.821969 -0.207400
 H 0.257692 -2.751788 1.304887 0.122600
 I -0.864881 -5.086900 0.671819 -0.212500
 H -1.562112 -2.635202 1.432196 0.118700
 H -0.752714 -2.582343 -0.208076 0.122500
10
FINAL HEAT OF FORMATION =        -40.35734
 C 0.000000 0.000000 0.000000 0.133800
 H 1.146100 0.000000 0.000000 -0.110600
 H -0.291122 1.103918 0.000000 -0.096600
 H -0.265246 -0.378799 -1.047125 -0.111500
 O -0.543757 -0.691475 0.986195 -0.752200
 C -0.661395 -2.956602 0.810163 -0.195700
 H 0.354987 -2.715224 1.167666 0.120700
 I -0.771122 -5.069392 0.645971 -0.226600
 H -1.437939 -2.656400 1.536552 0.116400
 H -0.858210 -2.545517 -0.196475 0.122400
10
FINAL HEAT OF FORMATION =        -39.98733
 C 0.000000 0.000000 0.000000 0.130600
 H 1.145410 0.000000 0.000000 -0.107100
 H -0.295241 1.101260 0.000000 -0.094800
 H -0.281411 -0.373334 -1.044143 -0.109500
 O -0.545509 -0.696449 0.981837 -0.748600
 C -0.421233 -2.939130 0.849778 -0.184200
 H 0.599589 -2.578846 1.066370 0.120200
 I -0.303764 -5.058951 0.724953 -0.241200
 H -1.125934 -2.713597 1.670456 0.115600
 H -0.797211 -2.598202 -0.131262 0.119100
10
FINAL HEAT OF FORMATION =        -39.54542
 C 0.000000 0.000000 0.000000 0.127000
 H 1.142350 0.000000 0.000000 -0.104900
 H -0.294335 1.102300 0.000000 -0.091800
 H -0.281017 -0.384258 -1.040927 -0.106800
 O -0.542802 -0.694619 0.986348 -0.745600
 C -0.390944 -2.910137 0.848349 -0.175300
 H 0.631262 -2.539762 1.044786 0.119200
 I -0.245543 -5.031458 0.716218 -0.254000
 H -1.089818 -2.697865 1.676637 0.115800
 H -0.780165 -2.583446 -0.133057 0.116500
10
FINAL HEAT OF FORMATION =        -39.08466
 C 0.000000 0.000000 0.000000 0.121200
 H 1.141980 0.000000 0.000000 -0.101300
 H -0.297827 1.100160 0.000000 -0.087900
 H -0.289015 -0.384894 -1.036262 -0.102100
 O -0.534660 -0.691057 0.996294 -0.740900
 C 0.195869 -2.758088 1.179896 -0.157700
 H 1.041577 -2.122331 1.493744 0.116100
 I 0.907214 -4.770841 1.358677 -0.276200
 H -0.676070 -2.691782 1.852600 0.113700
 H -0.065757 -2.643475 0.113610 0.115100
10
FINAL HEAT OF FORMATION =        -38.55048
 C 0.000000 0.000000 0.000000 0.118100
 H 1.142260 0.000000 0.000000 -0.099400
 H -0.298577 1.099780 0.000000 -0.084900
 H -0.289618 -0.390479 -1.033516 -0.099400
 O -0.533433 -0.688997 0.999318 -0.737000
 C 0.180572 -2.734501 1.190984 -0.146600
 H 1.050939 -2.111343 1.456006 0.113800
 I 0.885904 -4.755158 1.380321 -0.291500
 H -0.662167 -2.647016 1.896657 0.113900
 H -0.119503 -2.648109 0.132920 0.112900
10
FINAL HEAT OF FORMATION =        -37.99319
 C 0.000000 0.000000 0.000000 0.113600
 H 1.141120 0.000000 0.000000 -0.095800
 H -0.300829 1.098161 0.000000 -0.081200
 H -0.291551 -0.391229 -1.031659 -0.096300
 O -0.533349 -0.688307 1.001892 -0.731500
 C 0.170157 -2.712479 1.175988 -0.129400
 H 1.052398 -2.100274 1.425843 0.112500
 I 0.876820 -4.745736 1.350865 -0.313800
 H -0.651326 -2.645382 1.907577 0.110600
 H -0.150558 -2.639454 0.123687 0.111200
10
FINAL HEAT OF FORMATION =        -37.38737
 C 0.000000 0.000000 0.000000 0.108900
 H 1.140540 0.000000 0.000000 -0.091900
 H -0.303582 1.096884 0.000000 -0.077200
 H -0.293177 -0.390510 -1.031250 -0.093200
 O -0.533198 -0.689566 1.003095 -0.724700
 C 0.167574 -2.689785 1.156929 -0.110000
 H 1.055401 -2.091564 1.416575 0.110400
 I 0.883924 -4.734471 1.314182 -0.339300
 H -0.649125 -2.644356 1.895776 0.109100
 H -0.145985 -2.637971 0.102837 0.107800
10
FINAL HEAT OF FORMATION =        -36.78920
 C 0.000000 0.000000 0.000000 0.102600
 H 1.139520 0.000000 0.000000 -0.087500
 H -0.306297 1.094914 0.000000 -0.072200
 H -0.295311 -0.398399 -1.026607 -0.088700
 O -0.532258 -0.684588 1.010451 -0.718200
 C 0.181607 -2.654144 1.156212 -0.094500
 H 1.079709 -2.068317 1.407591 0.107400
 I 0.923273 -4.700400 1.307648 -0.362600
 H -0.625903 -2.635152 1.904490 0.107000
 H -0.144476 -2.611486 0.104583 0.106700
10
FINAL HEAT OF FORMATION =        -36.18288
 C 0.000000 0.000000 0.000000 0.096700
 H 1.138780 0.000000 0.000000 -0.083200
 H -0.307118 1.093843 0.000000 -0.068200
 H -0.300434 -0.401480 -1.021588 -0.083700
 O -0.528412 -0.675877 1.021153 -0.711300
 C 0.199151 -2.612045 1.187080 -0.080100
 H 1.110326 -2.030146 1.392317 0.104400
 I 0.968053 -4.658224 1.362435 -0.385700
 H -0.577623 -2.586711 1.966926 0.106500
 H -0.158094 -2.610603 0.144477 0.104700
10
FINAL HEAT OF FORMATION =        -35.59764
 C 0.000000 0.000000 0.000000 0.091300
 H 1.137660 0.000000 0.000000 -0.079300
 H -0.310423 1.092296 0.000000 -0.063200
 H -0.303551 -0.409670 -1.017194 -0.079800
 O -0.529354 -0.676797 1.021963 -0.703900
 C 0.095448 -2.627604 1.102424 -0.066600
 H 1.052916 -2.106549 1.256206 0.103000
 I 0.767140 -4.724817 1.188924 -0.408700
 H -0.624164 -2.589585 1.934747 0.105200
 H -0.325805 -2.603954 0.085496 0.102000
10
FINAL HEAT OF FORMATION =        -35.01044
 C 0.000000 0.000000 0.000000 0.085500
 H 1.136490 0.000000 0.000000 -0.076100
 H -0.317371 1.088235 0.000000 -0.057100
 H -0.297861 -0.416295 -1.017015 -0.076000
 O -0.522115 -0.682814 1.024688 -0.696100
 C -0.054095 -2.652501 0.980892 -0.053800
 H 0.955875 -2.220723 1.052861 0.101400
 I 0.457933 -4.807396 0.932977 -0.431600
 H -0.681365 -2.604868 1.884318 0.103600
 H -0.569918 -2.570481 0.011847 0.100200
10
FINAL HEAT OF FORMATION =        -34.49811
 C 0.000000 0.000000 0.000000 0.078600
 H 1.135280 0.000000 0.000000 -0.069300
 H -0.315362 1.089527 0.000000 -0.052900
 H -0.304976 -0.414985 -1.013062 -0.070800
 O -0.531285 -0.672531 1.029468 -0.684300
 C 0.114882 -2.562825 1.125688 -0.034900
 H 1.081799 -2.058878 1.266676 0.098100
 I 0.836742 -4.674547 1.233180 -0.464800
 H -0.595541 -2.559775 1.965268 0.103200
 H -0.298058 -2.593553 0.105976 0.097200
10
FINAL HEAT OF FORMATION =        -34.03951
 C 0.000000 0.000000 0.000000 0.070900
 H 1.134600 0.000000 0.000000 -0.063800
 H -0.321371 1.086394 0.000000 -0.046600
 H -0.306533 -0.422011 -1.008739 -0.065300
 O -0.529427 -0.670416 1.034709 -0.672100
 C 0.086368 -2.546423 1.079637 -0.019500
 H 1.064285 -2.075235 1.254512 0.096600
 I 0.788041 -4.684055 1.130831 -0.496300
 H -0.628948 -2.580966 1.914278 0.101000
 H -0.310865 -2.569173 0.054558 0.095100
10
FINAL HEAT OF FORMATION =        -33.67511
 C 0.000000 0.000000 0.000000 0.062900
 H 1.133700 0.000000 0.000000 -0.058300
 H -0.322518 1.084770 0.000000 -0.040300
 H -0.311449 -0.428023 -1.003155 -0.058900
 O -0.526013 -0.668158 1.041794 -0.659800
 C 0.048730 -2.531493 1.054171 -0.004700
 H 1.056799 -2.102483 1.146574 0.094200
 I 0.717950 -4.701122 1.068583 -0.528700
 H -0.593375 -2.565564 1.945935 0.099800
 H -0.425510 -2.569501 0.062978 0.093800
10
FINAL HEAT OF FORMATION =        -33.37040
 C 0.000000 0.000000 0.000000 0.056300
 H 1.134300 0.000000 0.000000 -0.054700
 H -0.321784 1.085426 0.000000 -0.034200
 H -0.308919 -0.436540 -0.999990 -0.052600
 O -0.523270 -0.661696 1.049763 -0.646600
 C -0.033253 -2.523143 1.026853 0.008700
 H 0.999110 -2.166771 0.916234 0.091600
 I 0.550182 -4.739463 0.999576 -0.560700
 H -0.502247 -2.520784 2.022170 0.099400
 H -0.676340 -2.580634 0.138126 0.092800
10
FINAL HEAT OF FORMATION =        -33.26064
 C 0.000000 0.000000 0.000000 0.046500
 H 1.130330 0.000000 0.000000 -0.046700
 H -0.324614 1.082214 0.000000 -0.028100
 H -0.323346 -0.440505 -0.991993 -0.044700
 O -0.521834 -0.658766 1.056742 -0.630600
 C -0.116538 -2.512904 0.967827 0.022000
 H 0.942505 -2.219150 0.965801 0.090900
 I 0.377378 -4.772455 0.859471 -0.598300
 H -0.664726 -2.563448 1.919962 0.098700
 H -0.675572 -2.536550 0.023591 0.090300
10
FINAL HEAT OF FORMATION =        -33.29053
 C 0.000000 0.000000 0.000000 0.037800
 H 1.130250 0.000000 0.000000 -0.037400
 H -0.335574 1.078185 0.000000 -0.020600
 H -0.320376 -0.446075 -0.988865 -0.041200
 O -0.525335 -0.657716 1.059660 -0.613800
 C 0.167987 -2.396384 1.169038 0.033300
 H 1.161173 -1.955416 1.327005 0.090200
 I 1.034618 -4.569663 1.305756 -0.635700
 H -0.510568 -2.527441 2.021580 0.097600
 H -0.200829 -2.570948 0.148994 0.089700
10
FINAL HEAT OF FORMATION =        -33.52214
 C 0.000000 0.000000 0.000000 0.026600
 H 1.129620 0.000000 0.000000 -0.030900
 H -0.337159 1.075972 0.000000 -0.012100
 H -0.324211 -0.453929 -0.982465 -0.031000
 O -0.521473 -0.651533 1.071019 -0.591700
 C 0.025774 -2.418684 1.056945 0.043600
 H 1.075286 -2.099629 1.111235 0.090000
 I 0.731186 -4.696580 1.038802 -0.682400
 H -0.552349 -2.556980 1.980144 0.098000
 H -0.458160 -2.565676 0.082095 0.090000
10
FINAL HEAT OF FORMATION =        -33.83976
 C 0.000000 0.000000 0.000000 0.020500
 H 1.128930 0.000000 0.000000 -0.025400
 H -0.338862 1.074766 0.000000 -0.007200
 H -0.325727 -0.464456 -0.976289 -0.027400
 O -0.523319 -0.648687 1.074935 -0.580800
 C 0.117803 -2.355814 1.147770 0.046700
 H 1.143684 -1.972832 1.244933 0.089000
 I 0.960221 -4.598932 1.243474 -0.701900
 H -0.500969 -2.499337 2.044991 0.097700
 H -0.300863 -2.574855 0.155098 0.088800
10
FINAL HEAT OF FORMATION =        -34.61193
 C 0.000000 0.000000 0.000000 0.007400
 H 1.127180 0.000000 0.000000 -0.015200
 H -0.344205 1.072153 0.000000 0.003400
 H -0.326816 -0.470572 -0.970181 -0.016400
 O -0.521841 -0.637120 1.088206 -0.548100
 C 0.087633 -2.329919 1.142731 0.053000
 H 1.139078 -2.026278 1.233036 0.091300
 I 0.925508 -4.657094 1.217688 -0.766800
 H -0.500591 -2.529429 2.048142 0.100300
 H -0.323132 -2.585933 0.157447 0.091200
10
FINAL HEAT OF FORMATION =        -35.40196
 C 0.000000 0.000000 0.000000 0.001700
 H 1.128120 0.000000 0.000000 -0.010500
 H -0.360667 1.065355 0.000000 0.008000
 H -0.330899 -0.473755 -0.968559 -0.012700
 O -0.519001 -0.640363 1.090382 -0.536800
 C 0.024926 -2.329922 1.103001 0.053200
 H 1.089111 -2.062429 1.173182 0.090300
 I 0.787675 -4.699188 1.120697 -0.783800
 H -0.548091 -2.523479 2.020948 0.099900
 H -0.418795 -2.563539 0.124808 0.090700
10
FINAL HEAT OF FORMATION =        -36.88347
 C 0.000000 0.000000 0.000000 -0.016800
 H 1.125320 0.000000 0.000000 0.003500
 H -0.346155 1.068687 0.000000 0.020800
 H -0.348912 -0.488271 -0.950241 0.004800
 O -0.514058 -0.614702 1.117331 -0.489700
 C 0.033136 -2.276862 1.134712 0.044000
 H 1.107748 -2.090345 1.262421 0.097200
 I 0.859697 -4.787626 1.160968 -0.864000
 H -0.553836 -2.563166 2.017403 0.104500
 H -0.337007 -2.571919 0.144451 0.095600
10
FINAL HEAT OF FORMATION =        -38.58012
 C 0.000000 0.000000 0.000000 -0.029200
 H 1.123040 0.000000 0.000000 0.014100
 H -0.364219 1.061218 0.000000 0.031500
 H -0.346840 -0.500106 -0.945186 0.013700
 O -0.509211 -0.618111 1.124343 -0.455800
 C 0.044226 -2.251915 1.128733 0.030000
 H 1.131940 -2.099235 1.171759 0.099400
 I 0.935987 -4.884488 1.135808 -0.910000
 H -0.452354 -2.560429 2.060013 0.106500
 H -0.385542 -2.617096 0.185972 0.099900
10
FINAL HEAT OF FORMATION =        -40.49317
 C 0.000000 0.000000 0.000000 -0.034500
 H 1.121290 0.000000 0.000000 0.018100
 H -0.364139 1.060167 0.000000 0.036500
 H -0.350574 -0.501612 -0.942483 0.019700
 O -0.512436 -0.614498 1.127238 -0.436300
 C -0.051320 -2.250627 1.105960 0.020500
 H 1.043753 -2.174312 1.165448 0.099000
 I 0.722647 -4.996813 1.070245 -0.931000
 H -0.571050 -2.567950 2.021371 0.108000
 H -0.471488 -2.597287 0.151462 0.100000
10
FINAL HEAT OF FORMATION =        -42.63490
 C 0.000000 0.000000 0.000000 -0.043000
 H 1.122090 0.000000 0.000000 0.026700
 H -0.367987 1.059335 0.000000 0.043200
 H -0.354904 -0.513679 -0.932379 0.025500
 O -0.509695 -0.607277 1.138383 -0.411400
 C 0.057122 -2.182736 1.186078 0.004300
 H 1.148700 -2.059546 1.263321 0.100300
 I 1.065314 -4.984992 1.270912 -0.954700
 H -0.449635 -2.529688 2.100162 0.109000
 H -0.310464 -2.617757 0.243394 0.100100
10
FINAL HEAT OF FORMATION =        -44.80888
 C 0.000000 0.000000 0.000000 -0.046100
 H 1.121620 0.000000 0.000000 0.028700
 H -0.369748 1.058987 0.000000 0.046600
 H -0.357285 -0.515665 -0.930323 0.029700
 O -0.508113 -0.605663 1.141312 -0.397200
 C -0.023993 -2.182897 1.162789 -0.005600
 H 1.076641 -2.133110 1.196966 0.099900
 I 0.867967 -5.088850 1.202359 -0.964700
 H -0.501719 -2.513943 2.099736 0.108600
 H -0.449565 -2.611746 0.242115 0.100000
10
FINAL HEAT OF FORMATION =        -47.02496
 C 0.000000 0.000000 0.000000 -0.051100
 H 1.121260 0.000000 0.000000 0.033900
 H -0.373455 1.056518 0.000000 0.050700
 H -0.357915 -0.521132 -0.925927 0.033400
 O -0.508338 -0.601323 1.148855 -0.380600
 C 0.013068 -2.139380 1.204894 -0.018500
 H 1.113781 -2.073433 1.253102 0.099100
 I 1.018690 -5.105786 1.312976 -0.975200
 H -0.465946 -2.486310 2.136895 0.109600
 H -0.376500 -2.613000 0.287068 0.098800
10
FINAL HEAT OF FORMATION =        -49.19226
 C 0.000000 0.000000 0.000000 -0.054200
 H 1.120510 0.000000 0.000000 0.036900
 H -0.375042 1.055669 0.000000 0.053700
 H -0.361163 -0.526691 -0.921072 0.036700
 O -0.506407 -0.597085 1.155298 -0.368200
 C -0.003089 -2.114413 1.221542 -0.028600
 H 1.099780 -2.067576 1.271653 0.097700
 I 1.005715 -5.155602 1.354317 -0.981500
 H -0.479566 -2.461592 2.156429 0.109700
 H -0.391310 -2.605834 0.311114 0.097800
10
FINAL HEAT OF FORMATION =        -51.26746
 C 0.000000 0.000000 0.000000 -0.055600
 H 1.119840 0.000000 0.000000 0.038600
 H -0.376905 1.054666 0.000000 0.055800
 H -0.362468 -0.528404 -0.919065 0.038700
 O -0.507166 -0.595964 1.157089 -0.358500
 C -0.034797 -2.096596 1.231892 -0.036900
 H 1.070318 -2.080226 1.285791 0.096700
 I 0.940470 -5.194844 1.386331 -0.984900
 H -0.515817 -2.435988 2.169343 0.109300
 H -0.426692 -2.600626 0.329308 0.096800
10
FINAL HEAT OF FORMATION =        -53.21274
 C 0.000000 0.000000 0.000000 -0.058300
 H 1.120120 0.000000 0.000000 0.041400
 H -0.379799 1.053213 0.000000 0.058300
 H -0.363102 -0.531168 -0.917170 0.041100
 O -0.506449 -0.594474 1.162015 -0.347000
 C -0.034162 -2.068093 1.250846 -0.046500
 H 1.072268 -2.059309 1.306633 0.094900
 I 0.978963 -5.229226 1.441401 -0.988600
 H -0.510644 -2.414486 2.189459 0.109900
 H -0.415388 -2.594633 0.353740 0.094900
10
FINAL HEAT OF FORMATION =        -54.93162
 C 0.000000 0.000000 0.000000 -0.060400
 H 1.121120 0.000000 0.000000 0.044400
 H -0.380559 1.051854 0.000000 0.060400
 H -0.363942 -0.537809 -0.911718 0.042200
 O -0.508687 -0.593250 1.164590 -0.339100
 C 0.004525 -2.023386 1.294781 -0.052300
 H 1.110492 -1.976081 1.371150 0.092100
 I 1.141028 -5.190411 1.583086 -0.991000
 H -0.472482 -2.363790 2.237425 0.109800
 H -0.337986 -2.591770 0.405564 0.093800
10
FINAL HEAT OF FORMATION =        -56.43799
 C 0.000000 0.000000 0.000000 -0.061700
 H 1.119620 0.000000 0.000000 0.045300
 H -0.383423 1.051218 0.000000 0.062300
 H -0.366663 -0.541564 -0.908781 0.045200
 O -0.503815 -0.587553 1.172690 -0.329100
 C -0.058221 -2.015128 1.288785 -0.061600
 H 1.051478 -2.039745 1.339274 0.090900
 I 0.961270 -5.281332 1.554403 -0.992600
 H -0.524159 -2.352221 2.239920 0.110100
 H -0.441487 -2.583443 0.414357 0.091300
10
FINAL HEAT OF FORMATION =        -57.56699
 C 0.000000 0.000000 0.000000 -0.063400
 H 1.120010 0.000000 0.000000 0.046900
 H -0.383775 1.050631 0.000000 0.064000
 H -0.367831 -0.541099 -0.909091 0.047100
 O -0.504064 -0.587998 1.175307 -0.321000
 C -0.082352 -1.996606 1.291950 -0.066500
 H 1.028288 -2.037850 1.351324 0.087500
 I 0.919185 -5.341952 1.568967 -0.994300
 H -0.549981 -2.329384 2.246074 0.110100
 H -0.463565 -2.569753 0.417693 0.089700
10
FINAL HEAT OF FORMATION =        -58.30852
 C 0.000000 0.000000 0.000000 -0.064000
 H 1.119120 0.000000 0.000000 0.048400
 H -0.389105 1.048360 0.000000 0.065900
 H -0.370660 -0.552381 -0.899680 0.048600
 O -0.500768 -0.581592 1.182530 -0.314300
 C -0.093271 -1.965841 1.325015 -0.072600
 H 1.018975 -2.032017 1.364697 0.085600
 I 0.898214 -5.333871 1.671696 -0.994800
 H -0.544918 -2.285263 2.293675 0.110600
 H -0.491413 -2.572459 0.478987 0.086600
10
FINAL HEAT OF FORMATION =        -58.52343
 C 0.000000 0.000000 0.000000 -0.065600
 H 1.119020 0.000000 0.000000 0.050100
 H -0.387870 1.048145 0.000000 0.067200
 H -0.374830 -0.557612 -0.893911 0.050800
 O -0.495963 -0.575526 1.192009 -0.306700
 C -0.089749 -1.931825 1.353468 -0.077600
 H 1.024273 -2.007528 1.387508 0.082600
 I 0.928448 -5.331461 1.758172 -0.995500
 H -0.528808 -2.244297 2.332489 0.110900
 H -0.486722 -2.566448 0.525019 0.083800
10
FINAL HEAT OF FORMATION =        -58.13005
 C 0.000000 0.000000 0.000000 -0.066500
 H 1.118610 0.000000 0.000000 0.051400
 H -0.392356 1.046496 0.000000 0.068500
 H -0.373123 -0.556964 -0.894966 0.051700
 O -0.498552 -0.577858 1.192257 -0.299300
 C -0.115638 -1.914247 1.357911 -0.081200
 H 0.997396 -2.015167 1.420661 0.080100
 I 0.872287 -5.362149 1.785300 -0.996000
 H -0.579667 -2.231184 2.326889 0.110900
 H -0.498657 -2.555890 0.525168 0.080500
10
FINAL HEAT OF FORMATION =        -57.00438
 C 0.000000 0.000000 0.000000 -0.067400
 H 1.118310 0.000000 0.000000 0.052700
 H -0.393122 1.045888 0.000000 0.070000
 H -0.374414 -0.560859 -0.892115 0.053000
 O -0.497302 -0.577271 1.196028 -0.292500
 C -0.124930 -1.888496 1.376735 -0.083500
 H 0.988285 -2.002356 1.453319 0.076300
 I 0.867888 -5.384477 1.858535 -0.996600
 H -0.594924 -2.204485 2.346145 0.111400
 H -0.498231 -2.550209 0.552098 0.076700
10
FINAL HEAT OF FORMATION =        -55.02374
 C 0.000000 0.000000 0.000000 -0.068200
 H 1.118270 0.000000 0.000000 0.053800
 H -0.391620 1.045885 0.000000 0.070900
 H -0.378203 -0.565772 -0.887074 0.054500
 O -0.494928 -0.572167 1.202829 -0.286400
 C -0.133577 -1.857503 1.402422 -0.084900
 H 0.980674 -1.985465 1.480941 0.072100
 I 0.851272 -5.360643 1.946406 -0.996700
 H -0.598598 -2.165819 2.379316 0.112200
 H -0.506735 -2.543945 0.594537 0.072700
10
FINAL HEAT OF FORMATION =        -52.06156
 C 0.000000 0.000000 0.000000 -0.069500
 H 1.117850 0.000000 0.000000 0.055300
 H -0.395740 1.044269 0.000000 0.071900
 H -0.378925 -0.564312 -0.887406 0.055500
 O -0.496311 -0.575082 1.203884 -0.278900
 C -0.157262 -1.840031 1.405314 -0.085300
 H 0.955463 -1.998849 1.484531 0.068000
 I 0.797426 -5.401852 1.972495 -0.997100
 H -0.624613 -2.143825 2.386034 0.112300
 H -0.538187 -2.538315 0.607094 0.067800
10
FINAL HEAT OF FORMATION =        -35.80366
 C 0.000000 0.000000 0.000000 -0.073800
 H 1.116990 0.000000 0.000000 0.059400
 H -0.400151 1.041612 0.000000 0.075800
 H -0.382596 -0.578723 -0.875411 0.059800
 O -0.491726 -0.570643 1.219065 -0.258900
 C -0.185827 -1.757815 1.463091 -0.076400
 H 0.926939 -1.962113 1.571537 0.049200
 I 0.767975 -5.459455 2.223971 -0.998000
 H -0.659016 -2.040062 2.458841 0.113400
 H -0.554986 -2.523256 0.708454 0.049600
10
FINAL HEAT OF FORMATION =        -27.41618
 C 0.000000 0.000000 0.000000 -0.075700
 H 1.116510 0.000000 0.000000 0.061000
 H -0.402767 1.040218 0.000000 0.077000
 H -0.385819 -0.583851 -0.869975 0.061700
 O -0.488618 -0.566977 1.226440 -0.252000
 C -0.204078 -1.731178 1.480011 -0.070000
 H 0.906361 -1.963022 1.594932 0.041200
 I 0.716927 -5.499492 2.300774 -0.998300
 H -0.678722 -2.003029 2.482449 0.113500
 H -0.580397 -2.512994 0.740371 0.041600
10
FINAL HEAT OF FORMATION =        -17.27943
 C 0.000000 0.000000 0.000000 -0.077800
 H 1.116310 0.000000 0.000000 0.062700
 H -0.405687 1.038620 0.000000 0.078500
 H -0.387600 -0.587462 -0.866347 0.063400
 O -0.485150 -0.566943 1.232592 -0.244600
 C -0.220009 -1.707755 1.493835 -0.061200
 H 0.888435 -1.965165 1.614589 0.031700
 I 0.677929 -5.571276 2.378573 -0.998700
 H -0.695223 -1.970902 2.502846 0.113400
 H -0.603135 -2.507164 0.770483 0.032500
10
FINAL HEAT OF FORMATION =         -5.23541
 C 0.000000 0.000000 0.000000 -0.080000
 H 1.115950 0.000000 0.000000 0.064800
 H -0.409395 1.036433 0.000000 0.080200
 H -0.389153 -0.591606 -0.862422 0.064900
 O -0.484463 -0.567278 1.236961 -0.236800
 C -0.221794 -1.678085 1.515773 -0.049800
 H 0.887001 -1.942507 1.656725 0.021300
 I 0.714181 -5.636257 2.509275 -0.999000
 H -0.704899 -1.934828 2.527940 0.113100
 H -0.591938 -2.504116 0.809368 0.021400
10
FINAL HEAT OF FORMATION =          8.87432
 C 0.000000 0.000000 0.000000 -0.082200
 H 1.115460 0.000000 0.000000 0.067100
 H -0.411065 1.035578 0.000000 0.082600
 H -0.390115 -0.595793 -0.859073 0.067300
 O -0.484211 -0.566667 1.242368 -0.228300
 C -0.239934 -1.652309 1.532557 -0.033800
 H 0.865839 -1.941450 1.683765 0.007700
 I 0.703623 -5.845767 2.653458 -0.999600
 H -0.725768 -1.897226 2.551497 0.111500
 H -0.615739 -2.498687 0.844975 0.007700
10
FINAL HEAT OF FORMATION =         25.20443
 C 0.000000 0.000000 0.000000 -0.085200
 H 1.115400 0.000000 0.000000 0.069500
 H -0.413713 1.034017 0.000000 0.084000
 H -0.395048 -0.602263 -0.851364 0.069700
 O -0.480327 -0.563828 1.251467 -0.220100
 C -0.253942 -1.623770 1.552960 -0.017700
 H 0.849255 -1.936724 1.714504 -0.005900
 I 0.664974 -5.926163 2.776745 -0.999700
 H -0.741618 -1.854961 2.580089 0.110800
 H -0.635079 -2.490534 0.885584 -0.005400
10
FINAL HEAT OF FORMATION =         43.56326
 C 0.000000 0.000000 0.000000 -0.082300
 H 1.114720 0.000000 0.000000 0.076500
 H -0.416146 1.033116 0.000000 0.096200
 H -0.402863 -0.617245 -0.835848 0.077100
 O -0.471085 -0.554663 1.265609 -0.210100
 C -0.268283 -1.587138 1.586338 0.032400
 H 0.831269 -1.933828 1.752109 -0.042200
 I 1.138106 -8.747143 3.810534 -1.000000
 H -0.753471 -1.793361 2.625754 0.094600
 H -0.665172 -2.476049 0.945929 -0.042200
10
FINAL HEAT OF FORMATION =         64.52570
 C 0.000000 0.000000 0.000000 -0.083600
 H 1.116480 0.000000 0.000000 0.079200
 H -0.419609 1.033377 0.000000 0.098700
 H -0.405886 -0.619237 -0.834673 0.079300
 O -0.469755 -0.555795 1.268489 -0.201300
 C -0.237739 -1.538991 1.636073 0.059900
 H 0.871791 -1.848134 1.835797 -0.059800
 I 1.621512 -9.417789 4.581690 -1.000000
 H -0.745726 -1.719325 2.678126 0.090600
 H -0.578713 -2.488262 1.042115 -0.063000
10
FINAL HEAT OF FORMATION =         88.24518
 C 0.000000 0.000000 0.000000 -0.087100
 H 1.113690 0.000000 0.000000 0.081600
 H -0.421654 1.029962 0.000000 0.099300
 H -0.407189 -0.621479 -0.830021 0.081400
 O -0.470737 -0.557816 1.274825 -0.189500
 C -0.274319 -1.522752 1.639268 0.080900
 H 0.824518 -1.877034 1.872244 -0.077100
 I 1.350234 -9.503626 4.653535 -1.000000
 H -0.787092 -1.693664 2.686701 0.087700
 H -0.639216 -2.478350 1.057021 -0.077300
10
FINAL HEAT OF FORMATION =        114.43525
 C 0.000000 0.000000 0.000000 -0.087600
 H 1.114320 0.000000 0.000000 0.085500
 H -0.425497 1.028921 0.000000 0.104100
 H -0.410424 -0.629244 -0.821175 0.085300
 O -0.461934 -0.552272 1.288208 -0.178500
 C -0.309273 -1.495869 1.658269 0.117000
 H 0.777056 -1.908681 1.889645 -0.103200
 I 1.535822 -12.900397 6.130917 -1.000000
 H -0.814713 -1.636351 2.720901 0.079000
 H -0.719715 -2.459253 1.106967 -0.101600
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