Fluoro and Chloro Methanes 3-21G HF ASA basis set: Huzinaga 3 15 1Methane 5 10 1 6 6.79389900000 0.00000000000 0.00000000000 0.00000000000 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.63868065520 1.03434131642 0.994949220142 0.125927808236 2 1 0.801525000000 1.18160767717 1.18160767717 1.18160767717 3 0.549160553236 0.163751308505 2.87196102381 0.364501448535 0.396376084414 4.064746704796E-02 3 1 0.801525000000 -1.18160767717 -1.18160767717 1.18160767717 3 0.549160553236 0.163751308505 2.87196102381 0.364501448535 0.396376084414 4.064746704796E-02 4 1 0.801525000000 -1.18160767717 1.18160767717 -1.18160767717 3 0.549160553236 0.163751308505 2.87196102381 0.364501448535 0.396376084414 4.064746704796E-02 5 1 0.801525000000 1.18160767717 -1.18160767717 -1.18160767717 3 0.549160553236 0.163751308505 2.87196102381 0.364501448535 0.396376084414 4.064746704796E-02 40.7233969123 2F-CH3 5 18 1 6 6.17804700000 0.00000000000 0.00000000000 1.18079018170 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.21819445738 0.940580551299 0.904759261899 0.114512729420 2 9 9.40829400000 0.00000000000 0.00000000000 -1.47254081968 4 0.683352501721 11.2678740312 40.8799177277 214.104021371 7.33696740267 0.937439754612 1.01565556898 0.118231273756 3 1 0.804553000000 1.92429701376 0.00000000000 1.85809594395 3 0.549160553236 0.163751308505 2.87196102381 0.365878461586 0.397873513419 4.080102499091E-02 4 1 0.804553000000 -0.962148506880 1.66649020090 1.85809594395 3 0.549160553236 0.163751308505 2.87196102381 0.365878461586 0.397873513419 4.080102499091E-02 5 1 0.804553000000 -0.962148506880 -1.66649020090 1.85809594395 3 0.549160553236 0.163751308505 2.87196102381 0.365878461586 0.397873513419 4.080102499091E-02 163.701779613 3F2-CH2 5 26 1 6 5.59238100000 0.00000000000 0.00000000000 0.968356256752 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 3.81831840026 0.851415472244 0.818989966540 0.103657160955 2 9 9.40509100000 -2.11011188049 0.00000000000 -0.539268270772 4 0.683352501721 11.2678740312 40.8799177277 214.104021371 7.33446957399 0.937120608598 1.01530979484 0.118191022594 3 9 9.40509100000 2.11011188049 0.00000000000 -0.539268270772 4 0.683352501721 11.2678740312 40.8799177277 214.104021371 7.33446957399 0.937120608598 1.01530979484 0.118191022594 4 1 0.798719000000 0.00000000000 -1.67957466365 2.10444440328 3 0.549160553236 0.163751308505 2.87196102381 0.363225392186 0.394988440494 4.050516731616E-02 5 1 0.798719000000 0.00000000000 1.67957466365 2.10444440328 3 0.549160553236 0.163751308505 2.87196102381 0.363225392186 0.394988440494 4.050516731616E-02 287.479725735 4F3-CH 5 34 1 6 5.03821700000 0.00000000000 0.00000000000 0.664105459303 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 3.43995101113 0.767046434484 0.737834058919 9.338549546134E-02 2 9 9.39477100000 2.37911815442 0.00000000000 -0.231171502991 4 0.683352501721 11.2678740312 40.8799177277 214.104021371 7.32642162145 0.936092326715 1.01419571768 0.118061334178 3 9 9.39477100000 -1.18955907721 2.06037674911 -0.231171502991 4 0.683352501721 11.2678740312 40.8799177277 214.104021371 7.32642162145 0.936092326715 1.01419571768 0.118061334178 4 9 9.39477100000 -1.18955907721 -2.06037674911 -0.231171502991 4 0.683352501721 11.2678740312 40.8799177277 214.104021371 7.32642162145 0.936092326715 1.01419571768 0.118061334178 5 1 0.777470000000 0.00000000000 0.00000000000 2.67849818313 3 0.549160553236 0.163751308505 2.87196102381 0.353562198549 0.384480227503 3.942757394439E-02 411.368069506 5F4-C 5 42 1 6 4.48629000000 0.00000000000 0.00000000000 0.00000000000 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 3.06311098187 0.683017970159 0.657005754256 8.315529371467E-02 2 9 9.37842800000 1.44562110606 1.44562110606 1.44562110606 4 0.683352501721 11.2678740312 40.8799177277 214.104021371 7.31367669040 0.934463914815 1.01243143831 0.117855956486 3 9 9.37842800000 -1.44562110606 -1.44562110606 1.44562110606 4 0.683352501721 11.2678740312 40.8799177277 214.104021371 7.31367669040 0.934463914815 1.01243143831 0.117855956486 4 9 9.37842800000 -1.44562110606 1.44562110606 -1.44562110606 4 0.683352501721 11.2678740312 40.8799177277 214.104021371 7.31367669040 0.934463914815 1.01243143831 0.117855956486 5 9 9.37842800000 1.44562110606 -1.44562110606 -1.44562110606 4 0.683352501721 11.2678740312 40.8799177277 214.104021371 7.31367669040 0.934463914815 1.01243143831 0.117855956486 534.556615352 6Cl-CH3 5 26 1 6 6.65884900000 0.00000000000 0.00000000000 2.15951158550 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.54647236325 1.01378054641 0.975171491304 0.123424599033 2 17 17.1059960000 0.00000000000 0.00000000000 -1.25375514774 4 5.39164672574 0.290393127661 106.896046699 584.500264979 7.16217619450 8.34578217392 1.39346425830 0.204573373295 3 1 0.745051000000 1.93339132008 0.00000000000 2.79122241705 3 0.549160553236 0.163751308505 2.87196102381 0.338819336555 0.368448143313 3.778352012920E-02 4 1 0.745051000000 -0.966695754526 -1.67436601191 2.79122241705 3 0.549160553236 0.163751308505 2.87196102381 0.338819336555 0.368448143313 3.778352012920E-02 5 1 0.745051000000 -0.966695754526 1.67436601191 2.79122241705 3 0.549160553236 0.163751308505 2.87196102381 0.338819336555 0.368448143313 3.778352012920E-02 1043.95617500 7Cl2-CH2 5 42 1 6 6.56693700000 0.00000000000 0.00000000000 1.46340626220 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.48371746854 0.999787347653 0.961711212792 0.121720971012 2 17 17.0206490000 -2.79632788975 0.00000000000 -0.419985175893 4 5.39164672574 0.290393127661 106.896046699 584.500264979 7.12644192614 8.30414253649 1.38651184266 0.203552694716 3 17 17.0206490000 2.79632788975 0.00000000000 -0.419985175893 4 5.39164672574 0.290393127661 106.896046699 584.500264979 7.12644192614 8.30414253649 1.38651184266 0.203552694716 4 1 0.695883000000 0.00000000000 -1.67519276703 2.60280558660 3 0.549160553236 0.163751308505 2.87196102381 0.316459700584 0.344133219488 3.529007992482E-02 5 1 0.695883000000 0.00000000000 1.67519276703 2.60280558660 3 0.549160553236 0.163751308505 2.87196102381 0.316459700584 0.344133219488 3.529007992482E-02 2027.74350253 8Cl3CH 5 58 1 6 6.50429900000 0.00000000000 0.00000000000 0.907183369858 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.44095002692 0.990250986959 0.952538037086 0.120559949034 2 1 0.650650000000 0.00000000000 0.00000000000 2.92808374307 3 0.549160553236 0.163751308505 2.87196102381 0.295889544916 0.321764261032 3.299619404854E-02 3 17 16.9483500000 3.19383005069 0.00000000000 -0.127949756207 4 5.39164672574 0.290393127661 106.896046699 584.500264979 7.09617077579 8.26886884033 1.38062232460 0.202688059279 4 17 16.9483500000 -1.59691502535 -2.76593807229 -0.127949756207 4 5.39164672574 0.290393127661 106.896046699 584.500264979 7.09617077579 8.26886884033 1.38062232460 0.202688059279 5 17 16.9483500000 -1.59691502535 2.76593807229 -0.127949756207 4 5.39164672574 0.290393127661 106.896046699 584.500264979 7.09617077579 8.26886884033 1.38062232460 0.202688059279 2996.59040154 9Cl4C 5 74 1 6 6.45683000000 0.00000000000 0.00000000000 0.00000000000 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.40853954628 0.983024039966 0.945586322831 0.119680090925 2 17 16.8857920000 1.94016523186 1.94016523186 1.94016523186 4 5.39164672574 0.290393127661 106.896046699 584.500264979 7.06997812274 8.23834764524 1.37552631399 0.201939918038 3 17 16.8857920000 -1.94016523186 -1.94016523186 1.94016523186 4 5.39164672574 0.290393127661 106.896046699 584.500264979 7.06997812274 8.23834764524 1.37552631399 0.201939918038 4 17 16.8857920000 -1.94016523186 1.94016523186 -1.94016523186 4 5.39164672574 0.290393127661 106.896046699 584.500264979 7.06997812274 8.23834764524 1.37552631399 0.201939918038 5 17 16.8857920000 1.94016523186 -1.94016523186 -1.94016523186 4 5.39164672574 0.290393127661 106.896046699 584.500264979 7.06997812274 8.23834764524 1.37552631399 0.201939918038 3953.40982872 10FClCH2 5 34 1 6 6.05613400000 1.06831501367 1.10958833002 0.00000000000 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.13495573471 0.922019831908 0.886905413280 0.112253020100 2 1 0.746233000000 1.25681385822 2.22714261096 1.67938134468 3 0.549160553236 0.163751308505 2.87196102381 0.339356862786 0.369032674714 3.784346249662E-02 3 1 0.746233000000 1.25681385822 2.22714261096 -1.67938134468 3 0.549160553236 0.163751308505 2.87196102381 0.339356862786 0.369032674714 3.784346249662E-02 4 9 9.38031700000 2.84398829096 -0.804034188552 0.00000000000 4 0.683352501721 11.2678740312 40.8799177277 214.104021371 7.31514980885 0.934652134241 1.01263536193 0.117879694996 5 17 17.0710820000 -2.03055366048 -0.227971063057 0.00000000000 4 5.39164672574 0.290393127661 106.896046699 584.500264979 7.14755791564 8.32874810944 1.39062014380 0.204155831121 1162.37597918 11F2ClCH 5 42 1 6 5.49036900000 -0.833307744869 -0.710771486701 0.00000000000 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 3.74866751334 0.835884592793 0.804050568730 0.101766325137 2 9 9.37630100000 -1.94927843544 0.285605815982 2.08038422302 4 0.683352501721 11.2678740312 40.8799177277 214.104021371 7.31201796995 0.934251981136 1.01220182183 0.117829227100 3 17 17.0192830000 2.39861899278 8.736713471217E-02 0.00000000000 4 5.39164672574 0.290393127661 106.896046699 584.500264979 7.12586999027 8.30347608372 1.38640056752 0.203536358501 4 9 9.37630100000 -1.94927843544 0.285605815982 -2.08038422302 4 0.683352501721 11.2678740312 40.8799177277 214.104021371 7.31201796995 0.934251981136 1.01220182183 0.117829227100 5 1 0.737746000000 -1.01653255316 -2.71889032025 0.00000000000 3 0.549160553236 0.163751308505 2.87196102381 0.335497315306 0.364835620563 3.741306412747E-02 1279.60455028 12F3ClC 5 50 1 6 4.94707900000 0.00000000000 0.00000000000 0.647851170185 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 3.37772458157 0.753171073826 0.724487130738 9.169621385926E-02 2 9 9.36862400000 2.36736311390 0.00000000000 1.53002231583 4 0.683352501721 11.2678740312 40.8799177277 214.104021371 7.30603113549 0.933487047026 1.01137306501 0.117732752491 3 9 9.36862400000 -1.18368146247 -2.05019660624 1.53002231583 4 0.683352501721 11.2678740312 40.8799177277 214.104021371 7.30603113549 0.933487047026 1.01137306501 0.117732752491 4 9 9.36862400000 -1.18368146247 2.05019660624 1.53002231583 4 0.683352501721 11.2678740312 40.8799177277 214.104021371 7.30603113549 0.933487047026 1.01137306501 0.117732752491 5 17 16.9470490000 0.00000000000 0.00000000000 -2.63255308620 4 5.39164672574 0.290393127661 106.896046699 584.500264979 7.09562605503 8.26823410018 1.38051634439 0.202672500410 1394.68875554 13FCl2C 5 50 1 6 5.97945000000 0.779744595558 -0.695030825106 0.00000000000 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.08259808451 0.910345029337 0.875675236618 0.110831649537 2 9 9.36002100000 -0.359787765555 -3.02111854397 0.00000000000 4 0.683352501721 11.2678740312 40.8799177277 214.104021371 7.29932216885 0.932629846538 1.01044434351 0.117624641111 3 17 16.9826600000 -0.123501530203 0.948530763461 -2.76444499979 4 5.39164672574 0.290393127661 106.896046699 584.500264979 7.11053616353 8.28560822145 1.38341723690 0.203098378120 4 17 16.9826600000 -0.123501530203 0.948530763461 2.76444499979 4 5.39164672574 0.290393127661 106.896046699 584.500264979 7.11053616353 8.28560822145 1.38341723690 0.203098378120 5 1 0.695210000000 2.78784396492 -0.904105951086 0.00000000000 3 0.549160553236 0.163751308505 2.87196102381 0.316153647155 0.343800402539 3.525595030275E-02 2141.09838141 14FCl3C 5 66 1 6 5.92973900000 0.00000000000 0.00000000000 0.457934653196 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 4.04865683015 0.902776747680 0.868395187167 0.109910235004 2 17 16.9085080000 3.17182060108 0.00000000000 -0.567490383548 4 5.39164672574 0.290393127661 106.896046699 584.500264979 7.07948917339 8.24943047186 1.37737677240 0.202211582357 3 17 16.9085080000 -1.58591020605 -2.74687716214 -0.567490383548 4 5.39164672574 0.290393127661 106.896046699 584.500264979 7.07948917339 8.24943047186 1.37737677240 0.202211582357 4 17 16.9085080000 -1.58591020605 2.74687716214 -0.567490383548 4 5.39164672574 0.290393127661 106.896046699 584.500264979 7.07948917339 8.24943047186 1.37737677240 0.202211582357 5 9 9.34473800000 0.00000000000 0.00000000000 3.04009007009 4 0.683352501721 11.2678740312 40.8799177277 214.104021371 7.28740386859 0.931107052738 1.00879449456 0.117432584128 3104.70225335 15F2Cl2C 5 58 1 6 5.42272600000 0.00000000000 0.00000000000 -0.605568551191 4 0.273985250533 5.85693165068 18.3353235047 93.0795347446 3.70248280032 0.825586242808 0.794144423511 0.100512533355 2 9 9.35656800000 0.00000000000 2.06446951766 -2.10354508268 4 0.683352501721 11.2678740312 40.8799177277 214.104021371 7.29662938008 0.932285790594 1.01007158107 0.117581248272 3 9 9.35656800000 0.00000000000 -2.06446951766 -2.10354508268 4 0.683352501721 11.2678740312 40.8799177277 214.104021371 7.29662938008 0.932285790594 1.01007158107 0.117581248272 4 17 16.9320690000 -2.74903352846 0.00000000000 1.23714332246 4 5.39164672574 0.290393127661 106.896046699 584.500264979 7.08935402039 8.26092556246 1.37929606499 0.202493352167 5 17 16.9320690000 2.74903352846 0.00000000000 1.23714332246 4 5.39164672574 0.290393127661 106.896046699 584.500264979 7.08935402039 8.26092556246 1.37929606499 0.202493352167 2252.24366774