Gaussian 09 20-Mar-2025 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 45 45 (5D, 7F) Aug-CC-pVTZ RB3LYP Aug-CC-pVTZ SP #p b3lyp/aug-cc-pvtz empiricaldispersion=gd3bj scf=xqc scrf=(smd,solvent=thf) nosymm Int=Grid=UltraFine 283.1925031999999 0 1 AuxInfo=1/0/N:6,12,11,13,10,14,28,30,32,27,29,33,2,8,9,3,4,31,26,7,5;1/E:(3,4)(5,6)(7,8,9)(10,11,12);/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,16.3,17.3,19.4,20.1;/rA:45nF0C3C3C3OCO1CC3C3C3C3C3C3HHHHHHHHHHHN4CCCCNCCHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s4;s3;s2;s9;s10;s11;s12;s9s13;s2;s6;s6;s6;s8;s8;s10;s11;s12;s13;s14;s8;s26;s27;s26;s29;s28s30;s31;s26s32;s27;s27;s28;s28;s29;s29;s30;s30;s32;s32;s33;s33;/rC:-3.3789,-1.4648,.5982;-1.6402,-1.0488,.5424;-1.1431,-.8559,1.8473;-.6436,-2.0265,2.5297;-.1431,-1.7486,3.7843;.4259,-2.8574,4.4931;-.6041,-3.179,2.0902;-1.1292,.4705,2.5136;-1.6126,.07,-.4603;-.3873,.7274,-.6721;-.2719,1.7453,-1.6209;-1.383,2.1299,-2.377;-2.6029,1.4783,-2.1787;-2.7166,.4537,-1.234;-1.3983,-2.0208,.1232;1.2807,-3.2728,3.9516;-.315,-3.6458,4.6521;.7542,-2.455,5.4532;-1.0016,1.2905,1.8054;-.3503,.5322,3.2725;.4807,.433,-.0898;.6859,2.2369,-1.7672;-1.2973,2.9234,-3.1138;-3.4729,1.7638,-2.7636;-3.6612,-.0515,-1.0824;-2.427,.8742,3.278;-2.1488,2.1305,4.0649;-3.4769,2.6322,4.6908;-2.871,-.2035,4.2355;-4.0528,.3437,5.079;-4.5375,1.6255,4.545;-4.838,1.4556,3.1149;-3.5498,1.1545,2.307;-1.7131,2.8531,3.3728;-1.4057,1.8684,4.82;-3.8079,3.5517,4.2018;-3.3294,2.8445,5.7526;-2.006,-.4696,4.8409;-3.153,-1.0615,3.6266;-3.7432,.5003,6.1156;-4.8751,-.3757,5.0735;-5.3095,2.367,2.739;-5.5527,.6352,3.0123;-3.2266,2.0057,1.705;-3.6509,.2751,1.671; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3366147.1.iqtc04.q/Gau-23134.inp" -scrdir="/scratch/3366147.1.iqtc04.q/" nprocshared=12 mem=30GB #p b3lyp/aug-cc-pvtz empiricaldispersion=gd3bj scf=xqc scrf=(smd,solve 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,70=32201,72=20,74=-5,75=-5,124=41/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=20/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 fluoride liberation TS 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 19 12 12 12 16 12 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14 12 12 12 12 14 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 2 0 0 0 0 2 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) 0.10000e-02 0.10000e-05 F 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1541 RedAO= T EigKep= 1.02D-06 NBF= 1541 NBsUse= 1528 1.00D-06 EigRej= 9.37D-07 NBFU= 1528 Grimme-D3(BJ) -0.0998290089 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.1925031999999 AuxInfo=1/0/N:6,12,11,13,10,14,28,30,32,27,29,33,2,8,9,3,4,31,26,7,5;1/E:(3,4)(5,6)(7,8,9)(10,11,12);/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,16.3,17.3,19.4,20.1;/rA:45nF0C3C3C3OCO1CC3C3C3C3C3C3HHHHHHHHHHHN4CCCCNCCHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s4;s3;s2;s9;s10;s11;s12;s9s13;s2;s6;s6;s6;s8;s8;s10;s11;s12;s13;s14;s8;s26;s27;s26;s29;s28s30;s31;s26s32;s27;s27;s28;s28;s29;s29;s30;s30;s32;s32;s33;s33;/rC:-3.3789,-1.4648,.5982;-1.6402,-1.0488,.5424;-1.1431,-.8559,1.8473;-.6436,-2.0265,2.5297;-.1431,-1.7486,3.7843;.426,-2.8574,4.4931;-.6041,-3.179,2.0902;-1.1292,.4705,2.5136;-1.6126,.07,-.4603;-.3873,.7274,-.6721;-.2719,1.7453,-1.6209;-1.383,2.1299,-2.377;-2.6029,1.4783,-2.1787;-2.7166,.4537,-1.234;-1.3983,-2.0208,.1232;1.2807,-3.2728,3.9516;-.315,-3.6458,4.6521;.7542,-2.455,5.4532;-1.0017,1.2905,1.8054;-.3503,.5322,3.2725;.4807,.433,-.0898;.6859,2.2369,-1.7672;-1.2973,2.9234,-3.1138;-3.473,1.7638,-2.7636;-3.6612,-.0515,-1.0824;-2.427,.8742,3.278;-2.1488,2.1305,4.0649;-3.4769,2.6322,4.6908;-2.871,-.2035,4.2355;-4.0528,.3437,5.079;-4.5375,1.6255,4.545;-4.838,1.4556,3.115;-3.5498,1.1545,2.307;-1.7132,2.8531,3.3728;-1.4057,1.8684,4.82;-3.8079,3.5517,4.2018;-3.3294,2.8445,5.7526;-2.006,-.4696,4.8409;-3.153,-1.0615,3.6266;-3.7432,.5003,6.1156;-4.8751,-.3757,5.0735;-5.3095,2.3671,2.739;-5.5527,.6352,3.0123;-3.2266,2.0057,1.705;-3.6509,.2751,1.671; 0.000000 1.788647 0.000000 2.632452 1.409656 0.000000 3.395284 2.428692 1.444090 0.000000 4.549974 3.638848 2.355596 1.379088 0.000000 5.620172 4.811258 3.669867 2.385223 1.433750 0.000000 3.586684 2.829724 2.397142 1.234077 2.264649 2.634043 0.000000 3.532052 2.540675 1.484438 2.543839 2.740687 4.172724 3.711328 0.000000 2.568241 1.502604 2.530402 3.778154 4.845995 6.104230 4.251886 3.039463 0.000000 3.920360 2.489880 3.070106 4.230954 5.103884 6.339636 4.789284 3.281039 1.406586 0.000000 4.988312 3.789359 4.422028 5.620721 6.437449 7.684603 6.175109 4.410766 2.439543 1.396358 0.000000 5.075181 4.323535 5.178566 6.472871 7.385246 8.680066 6.981941 5.170693 2.823051 2.421839 1.397935 0.000000 4.120141 3.836303 4.877337 6.188008 7.212556 8.513808 6.626439 5.020479 2.432446 2.782556 2.411629 1.397104 0.000000 2.734352 2.563529 3.699420 4.961281 6.054486 7.323857 5.358177 4.070012 1.401617 2.411672 2.791838 2.427803 1.398252 0.000000 2.111343 1.085917 2.096393 2.522095 3.879923 4.808747 2.416926 3.463158 2.181276 3.034324 4.300506 4.845579 4.358171 3.114995 0.000000 6.018797 5.010073 4.017989 2.697789 2.092500 1.093795 2.650621 4.678455 6.245863 6.337375 7.658025 8.737054 8.673872 7.533657 4.837491 0.000000 5.529703 5.038844 4.041737 2.689698 2.093323 1.093592 2.619984 4.709538 6.451910 6.890307 8.271413 9.160067 8.840245 7.564354 4.932018 1.782133 0.000000 6.452423 5.641512 4.377112 3.268695 2.022199 1.091544 3.698472 4.554859 6.851789 6.996402 8.290889 9.322063 9.218818 8.076254 5.764636 1.789120 1.789732 0.000000 3.834107 2.734059 2.151495 3.414001 3.726838 5.144592 4.496196 1.091000 2.645042 2.613897 3.532594 4.282779 4.297907 3.588766 3.735255 5.535290 5.739525 5.515275 0.000000 4.506880 3.408323 2.141598 2.680404 2.346613 3.685292 3.903196 1.089196 3.967488 3.949620 5.042224 5.961223 5.973680 5.090607 4.187411 4.195164 4.399966 3.859837 1.775332 0.000000 4.355696 2.663428 2.837385 3.764995 4.489707 5.642048 4.356153 3.061249 2.156688 1.085900 2.152418 3.403577 3.868440 3.395940 3.097963 5.541317 6.305170 6.256225 2.554331 3.464954 0.000000 5.985023 4.641174 5.096604 6.197348 6.884060 8.075269 6.773138 4.973939 3.418572 2.151645 1.086461 2.159611 3.400142 3.878239 5.103450 7.963353 8.764369 8.611164 4.062855 5.420204 2.471753 0.000000 6.113009 5.409584 6.238592 7.535122 8.410944 9.708354 8.049966 6.141112 3.909277 3.407731 2.160565 1.086228 2.160391 3.412804 5.910453 9.744707 10.218998 10.321315 5.191578 6.884791 4.302093 2.493563 0.000000 4.662036 4.711578 5.792373 7.098619 8.142471 9.445435 7.498094 5.917320 3.410984 3.869089 3.398952 2.156669 1.086565 2.151271 5.192398 9.646682 9.707107 10.157876 5.216008 6.906677 4.954974 4.302657 2.490154 0.000000 2.213975 2.778297 3.946049 5.104299 6.240382 7.460848 5.403058 4.428894 2.144393 3.390220 3.873777 3.409483 2.159230 1.081950 3.233029 7.755037 7.549835 8.245411 4.148936 5.501640 4.286701 4.960156 4.308692 2.481356 0.000000 3.682179 3.435182 2.586245 3.486358 3.514477 4.851866 4.600276 1.559356 3.909602 4.448084 5.422492 5.886057 5.492863 4.540861 4.403716 5.603458 5.174845 5.092635 2.091318 2.104652 4.471247 6.082874 6.806717 6.195669 4.625331 0.000000 5.143675 4.772258 3.853287 4.680081 4.375915 5.629523 5.871658 2.490311 5.001067 5.245087 6.000035 6.487246 6.293975 5.586860 5.773581 6.400794 6.088770 5.601888 2.669645 2.533173 5.201709 6.485402 7.272448 6.965361 5.791693 1.508265 0.000000 5.791691 5.842233 5.069388 5.865257 5.579149 6.738455 6.984689 3.863240 6.047624 6.475686 7.134211 7.388481 7.020307 6.358245 6.843555 7.619085 7.029380 6.660535 4.031446 4.024555 6.584346 7.693570 8.108509 7.504754 6.369129 2.487690 1.551565 0.000000 3.883085 3.983472 3.019028 3.345781 3.167355 4.240196 4.312136 2.540280 4.869153 5.578508 6.697113 7.168238 6.636420 5.511037 4.731032 5.170860 4.307650 4.437779 3.410578 2.796834 5.508871 7.391846 8.140446 7.295175 5.378437 1.508446 2.449167 2.935242 0.000000 4.878724 5.323522 4.510968 4.872285 4.619438 5.536173 5.765036 3.891579 6.059105 6.830654 7.819773 8.118455 7.487542 6.453828 6.098978 6.541875 5.483546 5.574894 4.574079 4.123922 6.875843 8.538698 9.020531 7.991160 6.186470 2.483544 2.801088 2.391511 1.551619 0.000000 5.144818 5.618401 4.995649 5.706187 5.592243 6.688362 6.676864 4.132409 6.002271 6.726729 7.498602 7.623576 6.998034 6.171412 6.534737 7.628660 6.754763 6.743618 4.485514 4.510719 6.934421 8.215945 8.416758 7.387011 5.937015 2.573657 2.488251 1.469500 2.493619 1.470695 0.000000 4.122059 4.807826 4.538920 5.482702 5.723312 6.943324 6.360444 3.884173 5.010469 5.889003 6.584968 6.523211 5.746178 4.941437 5.733028 7.777901 6.988837 7.213319 4.057016 4.584337 6.293227 7.413424 7.313598 6.042784 4.612370 2.485403 2.930793 2.391629 2.806626 2.389612 1.471140 0.000000 3.132006 3.407962 3.169376 4.314390 4.713347 6.056446 5.244335 2.523831 3.547707 4.365606 5.149983 5.252191 4.595920 3.704590 4.413653 6.755679 6.245449 6.438248 2.600589 3.399410 4.744490 5.975913 6.130909 5.107594 3.599253 1.510673 2.450695 2.805622 2.454399 2.931628 2.491247 1.550129 0.000000 5.395999 4.820837 4.050739 5.066054 4.879495 6.200009 6.265847 2.599174 4.737913 4.757867 5.314287 5.804419 5.787918 5.290210 5.866333 6.842868 6.769543 6.212194 2.324752 2.693307 4.760179 5.705641 6.500306 6.475951 5.663929 2.105807 1.091319 2.212898 3.380498 3.831699 3.295152 3.432749 2.719274 0.000000 5.729461 5.182881 4.040708 4.582151 3.968473 5.078806 5.793957 2.711039 5.581961 5.701051 6.541143 7.201753 7.111033 6.353806 6.098027 5.865369 5.623492 4.874133 3.095967 2.300830 5.452074 6.921105 8.004417 7.860976 6.603908 2.099766 1.091342 2.211367 2.604125 3.065704 3.153186 3.854588 3.379656 1.777272 0.000000 6.191527 6.265321 5.663206 6.627616 6.457412 7.686816 7.747637 4.418061 6.219034 6.590312 7.047767 7.154115 6.816244 6.351121 7.314004 8.516520 8.012958 7.645869 4.327920 4.683598 6.821787 7.586307 7.759930 7.198943 6.397450 3.151071 2.188913 1.092818 3.870512 3.334781 2.088185 2.576012 3.066563 2.358700 2.997771 0.000000 6.718668 6.719929 5.807292 6.428674 5.926495 6.942697 7.558015 4.579093 7.017526 7.376688 8.057712 8.389839 8.080838 7.409796 7.687121 7.868865 7.240329 6.697036 4.838825 4.513633 7.380177 8.546344 9.096718 8.585694 7.430670 3.289395 2.179932 1.092876 3.435481 2.689064 2.098514 3.340966 3.844151 2.876842 2.350208 1.770375 0.000000 4.569011 4.352758 3.139336 3.101887 2.494462 3.425869 4.107597 2.658749 5.343123 5.869106 7.047624 7.697007 7.309302 6.185697 5.003286 4.410326 3.603202 3.454693 3.649838 2.490899 5.595606 7.631428 8.677171 8.060328 6.164474 2.103780 2.717220 3.436200 1.088888 2.215305 3.299317 3.834793 3.382612 3.644398 2.413898 4.452735 3.683257 0.000000 3.063463 3.435249 2.692155 2.903667 3.091306 4.096894 3.652532 2.771564 4.511751 5.415546 6.611815 7.025755 6.360432 5.110040 4.034028 4.965151 3.972892 4.532541 3.671132 3.243449 5.408276 7.396604 8.047177 6.994256 4.842883 2.096593 3.374853 3.857573 1.089215 2.212179 3.159162 3.071962 2.609524 4.178721 3.614044 4.694883 4.450661 1.772152 0.000000 5.868199 6.154883 5.178599 5.371284 4.842788 5.593563 6.292429 4.450629 6.925819 7.575394 8.570571 8.963826 8.429257 7.421165 6.911149 6.645178 5.575316 5.422027 5.169000 4.426676 7.506894 9.207139 9.850739 8.972721 7.219623 3.150252 3.066777 2.578004 2.188817 1.093149 2.088967 3.333955 3.869277 4.144877 3.002344 3.602558 2.408011 2.362920 2.997115 0.000000 4.842811 5.607868 4.956447 5.205886 5.092938 5.881849 5.916049 4.615261 6.439353 7.373539 8.396680 8.601308 7.822721 6.718082 6.269007 6.895289 5.627157 6.012956 5.334827 4.953871 7.483234 9.194869 9.524593 8.244018 6.282857 3.283160 3.838102 3.338965 2.179026 1.092600 2.097157 2.681643 3.428084 4.828605 4.139630 4.162162 3.635950 2.880023 2.351480 1.770441 0.000000 4.795142 5.473273 5.342445 6.412327 6.687517 7.954066 7.302119 4.595960 5.401767 6.209093 6.691354 6.453457 5.683286 5.115636 6.433824 8.758399 8.047305 8.208975 4.537454 5.314600 6.728318 7.501241 7.117872 5.832294 4.813510 3.290593 3.435734 2.690347 3.846246 3.338966 2.099429 1.092903 2.180317 3.683994 4.451852 2.407874 3.637372 4.835105 4.146537 4.164097 3.627875 0.000000 3.868236 4.923796 4.798462 5.605075 5.961726 7.080625 6.315647 4.454579 5.282299 6.345475 7.112451 6.976025 6.029840 5.109637 5.714983 7.927815 6.960536 7.435319 4.753767 5.209888 6.787252 8.020583 7.802218 6.241813 4.562487 3.146069 3.864015 3.333752 3.064488 2.570188 2.088178 1.092920 2.186069 4.448720 4.688922 3.600712 4.163327 4.140510 3.002505 3.594869 2.393696 1.770061 0.000000 3.645893 3.632904 3.542626 4.859101 5.284544 6.690634 5.823010 2.722121 3.322686 3.917448 4.456479 4.480679 3.968621 3.362538 4.696587 7.295628 7.007301 7.056472 2.339249 3.591872 4.408995 5.236163 5.271202 4.481864 3.491497 2.096223 2.597435 3.061063 3.377971 3.850807 3.150999 2.210662 1.091537 2.406268 3.610812 2.993667 4.134931 4.177507 3.620246 4.689033 4.442498 2.353376 2.999696 0.000000 2.062075 2.658780 2.756664 3.883094 4.567915 5.864915 4.624898 2.665896 2.956169 4.042979 4.941272 4.996958 4.167277 3.056831 3.569506 6.489167 5.948787 6.415833 2.840326 3.677553 4.493966 5.871758 5.953792 4.681183 2.772759 2.106952 3.380755 3.834693 2.722824 3.432270 3.296877 2.210796 1.089897 3.646441 4.182729 4.143124 4.833703 3.648114 2.420527 4.451262 3.674146 2.875410 2.354945 1.782159 0.000000 0.3338161 0.2415149 0.1717883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1773 1775 1775 1776 1776 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1021.35860181825 -1021.03878137770 0.319820440542 -1021.84414108607 -0.805359708361 -1021.87481922527 -0.030678139203 -1021.88577693181 -0.010957706538 -1021.88629838304 -0.000521451229 -1021.88638576734 -0.000087384305 -1021.88638827083 -0.000002503485 -1021.88638866369 -0.000000392868 -1021.88638874487 -0.000000081179 -1021.88638874764 -0.000000002766 -1021.88638874666 0.000000000981 -1021.88638874527 0.000000001382 -1021.88638874912 -0.000000003842 -1021.88638875030 -0.000000001183 -1021.88638875000 0.000000000298 -1021.88638874947 0.000000000529 -1021.88638874895 0.000000000523 -1021.88638874954 -0.000000000593 -1021.88638874952 0.000000000022 -1021.88638875338 -0.000000003861 -1021.88638875330 0.000000000085 -1021.88638875293 0.000000000362 -1021.88638875400 -0.000000001066 -1021.88638875325 0.000000000751 -1021.88638875261 0.000000000638 -1021.88638875202 0.000000000586 -1021.88638875329 -0.000000001264 -1021.88638875 28 1.015176098173e+03 -6.291345390166e+03 2.299952901922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 9596837 IEndB= 9596837 NGot= 4026531840 MDV= 4020127238 LenX= 4020127238 LenY= 4016939228 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT486018.600S 2025-03-21T00:44:32.000 -10.27308 -10.22326 -10.22041 -10.21609 -10.21600 -10.21052 -10.20990 -10.20837 -10.20579 -10.20398 -10.18720 -10.17698 -10.17591 -10.17573 -10.17529 -10.17100 -10.14789 -1.07341 -1.05164 -1.01496 -0.98125 -0.92872 -0.85740 -0.80384 -0.78291 -0.77975 -0.75493 -0.74284 -0.71277 -0.69883 -0.66549 -0.66282 -0.65208 -0.62048 -0.60216 -0.57485 -0.54168 -0.53344 -0.53011 -0.52845 -0.52624 -0.50074 -0.49166 -0.46560 -0.46088 -0.45229 -0.44738 -0.44448 -0.43916 -0.42978 -0.42742 -0.42591 -0.42141 -0.41737 -0.41351 -0.41167 -0.40079 -0.39656 -0.38556 -0.38165 -0.37720 -0.36655 -0.35739 -0.34739 -0.34689 -0.34404 -0.34131 -0.33564 -0.33445 -0.30978 -0.30413 -0.28672 -0.25889 -0.25559 -0.24794 -0.23756 -0.20337 -0.02177 -0.01517 -0.01103 -0.00160 -0.00001 0.00227 0.00728 0.01315 0.01488 0.01754 0.02031 0.02200 0.02397 0.02979 0.03264 0.03537 0.03862 0.03993 0.04293 0.04555 0.05094 0.05451 0.05657 0.05907 0.06208 0.06628 0.06766 0.07016 0.07198 0.07231 0.07355 0.07592 0.07812 0.08293 0.08347 0.08450 0.08557 0.08725 0.08832 0.09069 0.09354 0.09477 0.09661 0.09913 0.10198 0.10395 0.10742 0.10795 0.10898 0.11161 0.11273 0.11482 0.11641 0.11922 0.12062 0.12319 0.12395 0.12651 0.12831 0.13061 0.13128 0.13346 0.13585 0.13740 0.13830 0.13975 0.14317 0.14613 0.15012 0.15146 0.15504 0.15719 0.16041 0.16249 0.16535 0.16649 0.16876 0.17333 0.17555 0.17851 0.17917 0.18416 0.18505 0.18739 0.18941 0.19145 0.19258 0.19410 0.19717 0.19739 0.19870 0.20099 0.20253 0.20433 0.20599 0.20732 0.21097 0.21240 0.21362 0.21475 0.21802 0.21944 0.22132 0.22297 0.22495 0.22779 0.23000 0.23121 0.23318 0.23691 0.23902 0.24091 0.24289 0.24550 0.24600 0.24784 0.25157 0.25272 0.25549 0.25663 0.26166 0.26396 0.26531 0.26690 0.26731 0.27044 0.27149 0.27450 0.27569 0.27869 0.28019 0.28285 0.28456 0.28875 0.29082 0.29193 0.29752 0.29874 0.29915 0.30070 0.30426 0.30467 0.30611 0.30927 0.31251 0.31375 0.31606 0.31701 0.32348 0.32385 0.32658 0.32756 0.32980 0.33323 0.33457 0.33781 0.33850 0.34333 0.34413 0.34509 0.34955 0.34998 0.35161 0.35630 0.35819 0.36093 0.36338 0.36455 0.36821 0.37104 0.37323 0.37429 0.37744 0.38050 0.38172 0.38361 0.38736 0.38844 0.39267 0.39468 0.39477 0.39834 0.40367 0.40541 0.40749 0.40923 0.41249 0.41449 0.41589 0.41648 0.41979 0.42280 0.42372 0.42604 0.43106 0.43294 0.43570 0.43767 0.43943 0.43979 0.44098 0.44409 0.44465 0.44618 0.44938 0.45313 0.45488 0.45540 0.45619 0.46032 0.46170 0.46445 0.46507 0.46717 0.46999 0.47028 0.47158 0.47432 0.47706 0.48166 0.48398 0.48717 0.48758 0.49121 0.49224 0.49321 0.49543 0.50014 0.50226 0.50589 0.50870 0.51038 0.51223 0.51263 0.51592 0.51939 0.52183 0.52255 0.52699 0.53169 0.53303 0.53529 0.53813 0.54006 0.54342 0.54468 0.54856 0.55097 0.55272 0.55881 0.56125 0.56229 0.56391 0.56715 0.56933 0.57215 0.57430 0.57617 0.58025 0.58065 0.58536 0.58623 0.59145 0.59478 0.59764 0.59828 0.60062 0.60297 0.60720 0.60799 0.60977 0.61391 0.61748 0.61879 0.62159 0.62357 0.62737 0.62884 0.63051 0.63546 0.63760 0.64122 0.64540 0.64918 0.65214 0.65679 0.66274 0.66446 0.66587 0.66711 0.66857 0.67312 0.67520 0.68015 0.68103 0.68732 0.69150 0.69573 0.69762 0.70378 0.70505 0.70615 0.70809 0.71199 0.71352 0.71540 0.71828 0.72024 0.72617 0.72868 0.73236 0.73560 0.73729 0.73944 0.74451 0.74604 0.74797 0.75338 0.75521 0.75720 0.75929 0.76397 0.76634 0.76854 0.77025 0.77464 0.77837 0.77857 0.78091 0.78201 0.78545 0.79255 0.79341 0.79649 0.79905 0.80055 0.80232 0.80607 0.81106 0.81228 0.81240 0.81598 0.82005 0.82318 0.82601 0.82714 0.83043 0.83300 0.83610 0.83865 0.84255 0.84571 0.84977 0.85303 0.85350 0.85504 0.85804 0.86095 0.86506 0.86628 0.86904 0.87251 0.87381 0.87846 0.88244 0.88434 0.88767 0.89125 0.89275 0.89526 0.89732 0.90116 0.90255 0.90721 0.90860 0.91059 0.91603 0.91649 0.92505 0.92599 0.92820 0.93059 0.93195 0.93764 0.94072 0.94345 0.94520 0.94725 0.95087 0.95147 0.95405 0.95675 0.96058 0.96198 0.96382 0.96630 0.96748 0.96793 0.97502 0.98084 0.98124 0.98471 0.98520 0.99078 0.99204 0.99524 0.99742 1.00035 1.00097 1.00662 1.01181 1.01542 1.01637 1.02065 1.02183 1.02606 1.03084 1.03284 1.03571 1.03825 1.04054 1.04274 1.04608 1.04681 1.05207 1.05377 1.05525 1.05942 1.06136 1.06368 1.06700 1.07221 1.07346 1.07607 1.08204 1.08355 1.08586 1.08952 1.09105 1.09428 1.09606 1.09996 1.10510 1.10763 1.10929 1.11264 1.11892 1.12276 1.12489 1.12843 1.13361 1.13579 1.13647 1.13777 1.14223 1.14722 1.14791 1.15098 1.15885 1.16293 1.16452 1.16538 1.16855 1.17058 1.17411 1.17787 1.18344 1.18535 1.19024 1.19347 1.19441 1.20019 1.20308 1.20741 1.20966 1.21397 1.21519 1.21934 1.22252 1.22313 1.22622 1.23491 1.23551 1.23753 1.24132 1.24677 1.24841 1.24991 1.25453 1.25997 1.26524 1.26865 1.27178 1.27543 1.27966 1.28298 1.28726 1.28794 1.29375 1.29671 1.29928 1.30356 1.30574 1.30914 1.31207 1.31848 1.32513 1.32765 1.33015 1.33177 1.33264 1.33542 1.33965 1.34625 1.34946 1.35197 1.35282 1.35466 1.35758 1.36244 1.36605 1.36818 1.37186 1.37345 1.37878 1.38010 1.38718 1.39061 1.39179 1.39446 1.40040 1.40466 1.40798 1.41191 1.41608 1.41813 1.42341 1.42642 1.42892 1.43153 1.43634 1.44022 1.44519 1.44758 1.45049 1.45436 1.45687 1.45903 1.46144 1.46456 1.46860 1.46920 1.47571 1.47981 1.48175 1.48221 1.48570 1.48995 1.49111 1.49484 1.50233 1.50419 1.50626 1.50789 1.51385 1.51630 1.51838 1.52148 1.52412 1.52870 1.53002 1.53234 1.53531 1.53772 1.54089 1.54569 1.55027 1.55599 1.55917 1.56251 1.56326 1.56665 1.56867 1.57688 1.57920 1.58181 1.58389 1.58736 1.58772 1.59112 1.59402 1.59653 1.60014 1.60596 1.60779 1.61327 1.61518 1.61577 1.61910 1.62302 1.62608 1.63151 1.63556 1.63615 1.63850 1.64285 1.64480 1.65384 1.65555 1.65817 1.65966 1.66232 1.66412 1.67084 1.67193 1.67466 1.67922 1.68243 1.68811 1.69130 1.69659 1.69870 1.70003 1.70231 1.70640 1.70944 1.71496 1.71960 1.72067 1.72549 1.73076 1.73598 1.73791 1.74199 1.74626 1.74886 1.75104 1.75509 1.75705 1.76089 1.76796 1.77075 1.77240 1.77796 1.78015 1.78429 1.78552 1.78807 1.79935 1.80208 1.80665 1.80884 1.81511 1.82171 1.82280 1.82548 1.83043 1.83283 1.83723 1.83807 1.84191 1.84877 1.85027 1.85685 1.85725 1.86219 1.86437 1.86854 1.87017 1.87359 1.87745 1.87883 1.88370 1.88825 1.89165 1.89636 1.89897 1.90310 1.90950 1.91300 1.91570 1.92444 1.92795 1.93169 1.93507 1.93827 1.94177 1.94482 1.94734 1.95761 1.96196 1.96300 1.96930 1.97252 1.97811 1.98104 1.98844 1.99264 1.99371 1.99528 2.00069 2.00507 2.01005 2.01100 2.01400 2.02101 2.02193 2.02771 2.03140 2.03355 2.04166 2.04286 2.04844 2.04971 2.05361 2.05579 2.06014 2.06588 2.07104 2.07227 2.07693 2.08454 2.08703 2.09295 2.09487 2.09644 2.10772 2.11025 2.11906 2.12249 2.12986 2.13686 2.13980 2.14247 2.15012 2.15693 2.16018 2.16294 2.16863 2.17683 2.18137 2.18964 2.19219 2.19492 2.20133 2.20547 2.20736 2.20928 2.21518 2.21817 2.22564 2.23214 2.23374 2.23652 2.24116 2.25041 2.25203 2.25923 2.26516 2.27254 2.27678 2.27928 2.28705 2.29085 2.29815 2.30121 2.30514 2.30818 2.31208 2.31847 2.32575 2.33012 2.33437 2.33700 2.34222 2.34878 2.35683 2.36014 2.36355 2.36655 2.37600 2.38405 2.38772 2.39011 2.40415 2.40729 2.40963 2.41905 2.42035 2.42341 2.42732 2.43261 2.44137 2.44341 2.44841 2.45818 2.46163 2.46488 2.46954 2.47328 2.47962 2.48445 2.49103 2.49594 2.50062 2.50797 2.51779 2.51955 2.52129 2.52740 2.53740 2.54126 2.55044 2.55489 2.55991 2.56987 2.57649 2.58860 2.59096 2.59873 2.60299 2.60637 2.61057 2.62237 2.63141 2.64318 2.65559 2.66936 2.67873 2.68191 2.68724 2.69021 2.69694 2.70245 2.70987 2.72254 2.72756 2.74176 2.75733 2.76196 2.76953 2.77173 2.77780 2.78400 2.80319 2.81139 2.81321 2.82604 2.83238 2.84218 2.86133 2.87173 2.87767 2.88633 2.89204 2.89364 2.91174 2.92593 2.93110 2.94429 2.94774 2.95897 2.96978 2.97475 2.97603 2.98723 2.99470 3.01165 3.01946 3.02595 3.03615 3.04605 3.05771 3.06517 3.07789 3.08800 3.09812 3.10723 3.10961 3.11734 3.12648 3.13141 3.13334 3.14992 3.15809 3.16644 3.17197 3.17852 3.18026 3.18553 3.19688 3.20050 3.20232 3.21347 3.21806 3.22002 3.22437 3.22801 3.24079 3.24864 3.25147 3.25756 3.26966 3.27243 3.27925 3.28502 3.28905 3.29304 3.29622 3.30269 3.30974 3.31191 3.31699 3.32591 3.33248 3.33776 3.34085 3.35037 3.35718 3.35887 3.36736 3.37298 3.37437 3.38470 3.38784 3.39262 3.39610 3.39814 3.40608 3.40705 3.41609 3.42891 3.43161 3.43871 3.44512 3.45318 3.45703 3.45900 3.46242 3.46466 3.47716 3.47864 3.48292 3.48760 3.49239 3.49437 3.49696 3.50536 3.50968 3.51307 3.51892 3.52374 3.53091 3.53452 3.53612 3.54658 3.54805 3.55315 3.55557 3.56096 3.57045 3.57358 3.57672 3.58273 3.58766 3.58929 3.59771 3.60048 3.60376 3.60914 3.61613 3.62037 3.62266 3.62566 3.63394 3.63563 3.64132 3.64489 3.65234 3.65436 3.65692 3.66688 3.66824 3.67434 3.67787 3.68375 3.68907 3.69262 3.69664 3.70233 3.70606 3.70803 3.71021 3.71439 3.72032 3.72417 3.72997 3.73185 3.73427 3.74391 3.74977 3.75040 3.75857 3.76199 3.77043 3.77664 3.78128 3.78869 3.79160 3.79376 3.79617 3.80027 3.80581 3.81201 3.81615 3.82122 3.82558 3.82872 3.84022 3.84100 3.84343 3.85031 3.85468 3.86059 3.86443 3.86953 3.87505 3.87990 3.88213 3.88614 3.88992 3.89315 3.89617 3.90314 3.90641 3.91185 3.91667 3.92583 3.93028 3.93193 3.93545 3.94258 3.94970 3.95585 3.95789 3.96258 3.96843 3.97307 3.97639 3.97971 3.98950 3.99326 3.99687 4.00100 4.00480 4.00532 4.00832 4.01410 4.02119 4.02459 4.02644 4.03393 4.03922 4.04397 4.05062 4.05228 4.05935 4.06077 4.06787 4.07335 4.07744 4.08583 4.08986 4.09249 4.09686 4.10409 4.11222 4.11538 4.12719 4.13052 4.13481 4.14170 4.14469 4.15299 4.15414 4.16226 4.16556 4.16860 4.16935 4.17988 4.18384 4.18657 4.18735 4.19379 4.19835 4.20195 4.21350 4.21561 4.21898 4.22608 4.22730 4.23418 4.24686 4.25518 4.25655 4.26450 4.26825 4.27770 4.28332 4.28606 4.28729 4.29961 4.30373 4.30902 4.31677 4.31984 4.33010 4.33810 4.34214 4.35329 4.35669 4.36731 4.37217 4.37668 4.37843 4.38161 4.39072 4.39754 4.40113 4.40805 4.41046 4.41397 4.42164 4.42731 4.43811 4.44046 4.44892 4.45569 4.47022 4.47417 4.48003 4.48209 4.49215 4.49879 4.50253 4.50901 4.51598 4.51953 4.52564 4.53112 4.53319 4.54048 4.54561 4.54978 4.55493 4.55950 4.56664 4.57087 4.58002 4.59061 4.59166 4.60720 4.61010 4.61343 4.61779 4.62657 4.63551 4.64409 4.64961 4.65420 4.66375 4.67143 4.67604 4.68717 4.69172 4.69336 4.70031 4.71162 4.71640 4.72164 4.72309 4.73064 4.74357 4.74858 4.75108 4.75937 4.76669 4.77591 4.78164 4.78516 4.79045 4.79523 4.79631 4.80347 4.81866 4.81971 4.83000 4.83405 4.83675 4.84160 4.84958 4.85247 4.85904 4.86635 4.87612 4.88963 4.89105 4.89483 4.90574 4.91056 4.91802 4.92488 4.92687 4.92926 4.94335 4.94479 4.95095 4.96550 4.96792 4.97438 4.97982 4.98846 4.99230 4.99825 5.00528 5.01216 5.01620 5.02172 5.02451 5.03609 5.03650 5.04019 5.04732 5.05647 5.06637 5.07067 5.07518 5.07915 5.09051 5.09592 5.10694 5.11113 5.12291 5.12772 5.13277 5.14897 5.15473 5.15818 5.16669 5.17645 5.18520 5.19530 5.20007 5.20690 5.21818 5.23686 5.24640 5.25335 5.25935 5.26976 5.27044 5.27947 5.27954 5.28926 5.30003 5.30278 5.32088 5.32809 5.34049 5.34438 5.35556 5.35872 5.36334 5.37377 5.37793 5.38418 5.39222 5.40430 5.41065 5.42042 5.43219 5.43329 5.44548 5.45279 5.45703 5.46497 5.46929 5.47205 5.47915 5.48844 5.49523 5.50978 5.51396 5.52204 5.53244 5.53859 5.55854 5.56408 5.57391 5.58567 5.59104 5.60945 5.62112 5.62895 5.63854 5.65181 5.66153 5.68127 5.69011 5.69743 5.71077 5.72221 5.73331 5.73996 5.75882 5.76629 5.77481 5.79391 5.79851 5.81780 5.82752 5.83108 5.83872 5.84656 5.85459 5.87634 5.88294 5.90169 5.91108 5.92863 5.93792 5.96114 5.97118 5.97747 5.99994 6.00636 6.01238 6.02566 6.03385 6.06682 6.07981 6.10406 6.11028 6.12816 6.14629 6.15966 6.16735 6.18137 6.18861 6.19764 6.21165 6.21999 6.23150 6.24487 6.25455 6.27892 6.31401 6.31947 6.32507 6.34983 6.36594 6.38827 6.39749 6.41980 6.43913 6.45842 6.46982 6.48653 6.51036 6.51464 6.53742 6.54705 6.56137 6.56906 6.57730 6.59206 6.60447 6.62832 6.66116 6.66450 6.67800 6.70124 6.73525 6.75165 6.76223 6.77109 6.78378 6.79486 6.81328 6.82075 6.82993 6.85215 6.88389 6.89953 6.91155 6.91971 6.92197 6.93426 6.98181 6.99799 7.13552 7.18695 7.22914 7.29689 7.32102 7.39630 7.44546 7.47705 7.51623 7.64982 7.97365 8.05326 8.70913 8.73344 8.77815 8.83315 9.00967 9.06975 9.12383 9.15471 9.16899 9.22906 9.28404 9.36220 15.12056 15.37055 15.49373 15.52542 15.82952 16.55302 17.09806 17.56731 18.07764 18.40633 18.45584 18.54780 18.63646 18.75646 19.06919 19.26505 19.41451 19.55884 19.73637 20.00555 20.96912 21.44734 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 F C C C O C O C C C C C C C H H H H H H H H H H H N C C C C N C C H H H H H H H H H H H H -0.854145 0.195935 0.150904 0.933324 -0.278191 -0.699816 -1.144564 -0.442220 0.834477 -0.633905 -0.547106 -0.296603 -0.422282 -0.782135 0.201184 0.248860 0.276567 0.216490 0.355381 0.115203 0.313657 0.340413 0.418285 0.380072 0.299654 1.946896 -0.648887 -0.403452 -0.639531 -0.654421 -0.497826 -0.604045 -0.548371 0.232036 0.144473 0.099120 0.243989 0.425917 0.258663 0.090123 0.255864 0.211910 0.159998 0.343092 0.405012 0.00000 0.4782 10.7184 7.9675 13.3639 -134.5325 -140.9555 -88.2463 -20.8089 -13.9800 12.6488 -13.2878 -19.7107 32.9985 -20.8089 -13.9800 12.6488 846.0514 12.5147 -545.1719 284.9281 20.3741 -239.5297 206.0857 2.3097 -245.8636 -18.8077 -5587.3505 -2561.0526 -6567.3965 568.9373 2054.0277 505.4444 256.2138 1700.1859 71.5400 -1331.0352 -2129.9838 -1482.8990 -43.1395 634.5756 196.8037 GINC-G1NODEN4 G23BLIMBURG 2025-03-21T00:00:00.000 0 fluoride liberation TS 0 1 Version=ES64L-G09RevD.01 HF=-1021.8863888 RMSD=5.828e-09 Dipole=0.1881233,4.2169419,3.1346564 Quadrupole=-9.8791269,-14.6544549,24.5335817,-15.4708888,-10.393817,9.4040856 PG=C01 [X(C17H23F1N2O2)] 0 -3.378922 -1.464797 0.59824 0 -1.640231 -1.048752 0.542413 0 -1.143116 -0.855912 1.847334 0 -0.643616 -2.026496 2.529703 0 -0.143109 -1.748555 3.784344 0 0.425954 -2.857364 4.49311 0 -0.604082 -3.178998 2.090245 0 -1.129205 0.470515 2.513633 0 -1.612648 0.070017 -0.46029 0 -0.38729 0.727378 -0.672085 0 -0.271868 1.745292 -1.62095 0 -1.383044 2.129932 -2.376967 0 -2.602883 1.47834 -2.178677 0 -2.716557 0.453722 -1.234037 0 -1.398286 -2.020818 0.123169 0 1.280676 -3.272831 3.951608 0 -0.315028 -3.645796 4.652054 0 0.754174 -2.454966 5.453222 0 -1.001655 1.290518 1.805391 0 -0.35035 0.532168 3.272535 0 0.480742 0.433009 -0.089809 0 0.685929 2.23686 -1.767183 0 -1.297265 2.923369 -3.113846 0 -3.472954 1.763821 -2.76357 0 -3.661213 -0.051501 -1.082412 0 -2.427012 0.874227 3.278031 0 -2.148788 2.130511 4.064927 0 -3.476943 2.63218 4.690776 0 -2.871017 -0.203523 4.235488 0 -4.052773 0.343723 5.078991 0 -4.537477 1.625475 4.545026 0 -4.837952 1.455608 3.114952 0 -3.549788 1.154465 2.306962 0 -1.713152 2.853079 3.372761 0 -1.405707 1.868356 4.819998 0 -3.807931 3.551729 4.20177 0 -3.329441 2.844537 5.752626 0 -2.005976 -0.469622 4.840941 0 -3.152975 -1.061531 3.626627 0 -3.743176 0.500274 6.115628 0 -4.875055 -0.37572 5.073541 0 -5.309538 2.367054 2.73904 0 -5.552716 0.635208 3.012333 0 -3.226625 2.005718 1.704977 0 -3.650877 0.275126 1.671022