13-Apr-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 (5D, 7F) def2SVP 238.03909999999996 0 2 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9635,-.0329,-.0965;2.3067,.8181,.6857;2.1542,1.8082,.2521;3.0594,.2403,-1.5291;2.9269,-.7114,-2.0656;2.2087,.8779,-1.8104;3.416,-1.3423,.364;3.8062,-1.2457,1.386;4.2708,-1.6277,-.2661;2.3519,.7175,2.1753;3.3816,.9099,2.5246;1.6903,1.4705,2.6179;2.045,-.2714,2.541;4.3806,.8918,-1.9103;4.4155,1.0651,-2.9953;4.4988,1.8599,-1.4017;5.2334,.2517,-1.6397;2.3285,-2.4089,.3006;1.9486,-2.5283,-.7249;2.7371,-3.3749,.6294;1.4791,-2.1468,.947;-4.4047,-1.4486,-.2671;-5.2783,-.3681,-.414;-4.7882,.9395,-.3689;-3.4206,1.1709,-.1763;-2.5719,.0827,-.0331;-3.036,-1.2242,-.0742;-4.7902,-2.4713,-.3028;-6.3457,-.546,-.5643;-5.4736,1.7838,-.484;-3.0347,2.1943,-.1405;-2.3496,-2.0688,.0412;-.2187,.4616,.3002; /usr/local/CompChem/Gaussian/g16/g16 Output=IRC_forward.log chk=IRC_forward.chk Mem=24000MB NProc=16 #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) IRC=(Forward,CalcFC 1/10=4,18=10,22=1,26=3,38=1,39=10,42=50,44=3,172=1/1,23 2/12=2,15=1,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2101,71=2,72=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/10=4,18=10,22=1,26=3,39=10,42=50,44=3/23(2) 2/15=1,29=1/2 99/5=20/99 2/15=1,29=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2105,71=2,72=2,74=-58,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/18=10,22=1,26=3,39=10,42=50,44=3/23(-8) 2/15=1,29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 IRC mecansimo concertado a forward 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 14 12 1 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 12 12 1 1 1 1 1 79 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 78.9183361 2 0 1 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 0 1 1 1 1 1 3 -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 /usr/local/CompChem/Gaussian/g16/l101.exe) Rxn path following direction Forward Maximum points per path 50 Step size 0.100 bohr Integration scheme HPC Redo corrector integration Yes DWI Weight Power 2 Max correction cycles 20 Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1109,-.068,-.1213;2.4604,.8344,.6994;2.3891,1.8432,.2793;3.1725,.2016,-1.5451;3.0401,-.7445,-2.0957;2.3154,.8357,-1.8234;3.5057,-1.3847,.3327;3.8999,-1.31,1.3575;4.3521,-1.7171,-.2904;2.4949,.6939,2.1851;3.5138,.7908,2.6131;1.875,1.4782,2.6429;2.0973,-.2767,2.5279;4.4781,.8695,-1.9645;4.4932,1.0561,-3.049;4.6022,1.8329,-1.4472;5.3419,.234,-1.7155;2.3917,-2.4301,.2837;1.9975,-2.5401,-.7384;2.769,-3.4105,.6114;1.5551,-2.1425,.9379;-4.0972,-1.4405,-.2591;-4.9692,-.3614,-.4061;-4.4727,.9416,-.3602;-3.1096,1.1707,-.1681;-2.2456,.0842,-.0224;-2.7321,-1.2234,-.0665;-4.4794,-2.4632,-.294;-6.0367,-.5361,-.5567;-5.15,1.791,-.4745;-2.7222,2.1907,-.1323;-2.0504,-2.0684,.0482;-.3794,.3891,.2385; 0.000000 1.382421 0.000000 2.081891 1.095101 0.000000 1.450480 2.438369 2.576291 0.000000 2.088364 3.262235 3.572286 1.102672 0.000000 2.084878 2.526973 2.332774 1.101878 1.759707 0.000000 1.447626 2.480231 3.416000 2.480666 2.554192 3.315964 0.000000 2.086111 2.665296 3.658955 3.352534 3.603315 4.151236 1.100547 0.000000 2.070846 3.326873 4.105289 2.578203 2.434416 3.607596 1.102299 1.756583 0.000000 2.505847 1.492659 2.227969 3.823091 4.548835 4.014964 2.962050 2.583568 3.922985 0.000000 2.894262 2.184917 2.796316 4.213644 4.975443 4.595743 3.151684 2.477701 3.927095 1.109441 0.000000 3.399802 2.129325 2.446147 4.566449 5.362130 4.533638 4.023958 3.677862 4.994937 1.099507 1.777421 0.000000 2.844129 2.170182 3.104065 4.239627 4.741912 4.496490 2.833730 2.384742 3.886026 1.103562 1.775823 1.772719 0.000000 2.479046 3.342018 3.216697 1.525295 2.165651 2.167589 3.362188 4.015036 3.083657 4.602512 4.678776 5.326772 5.211907 0.000000 3.427254 4.269926 4.015548 2.176245 2.502503 2.508694 4.285916 5.036698 3.914190 5.614272 5.752347 6.279346 6.214403 1.100551 0.000000 2.756022 3.192577 2.806980 2.171393 3.082884 2.523039 3.837155 4.270581 3.742104 4.351036 4.330924 4.928679 5.150418 1.100588 1.783586 0.000000 2.758602 3.807262 3.909979 2.176302 2.529874 3.087626 3.191707 3.729152 2.611008 4.850891 4.731647 5.706327 5.366051 1.100903 1.781758 1.782032 0.000000 2.502126 3.291546 4.273259 3.298494 2.987183 3.887250 1.528442 2.163845 2.163578 3.658586 4.130279 4.594265 3.124069 4.504969 5.260898 5.104483 4.449467 0.000000 2.780624 3.697153 4.516900 3.090062 2.480633 3.560080 2.181011 3.086267 2.534208 4.387843 4.962538 5.253084 3.975093 4.391143 4.949791 5.139123 4.453698 1.101000 0.000000 3.438928 4.257045 5.277904 4.226241 3.809165 4.915721 2.173552 2.499540 2.487408 4.404344 4.713024 5.368981 3.734266 5.279688 6.026848 5.923905 5.031593 1.100490 1.781815 0.000000 2.801059 3.120621 4.124900 3.778394 3.655484 4.131838 2.178366 2.523337 3.084278 3.237903 3.904758 4.014826 2.510582 5.102945 5.895684 5.547768 5.198846 1.100257 1.778703 1.785535 0.000000 7.338908 7.006842 7.289988 7.562996 7.402632 6.982059 7.626037 8.159862 8.453822 7.347460 8.435387 7.253102 6.891472 9.043242 9.370761 9.370541 9.696453 6.586262 6.211570 7.196015 5.820071 0.000000 8.090519 7.606049 7.711999 8.240301 8.194616 7.517150 8.568375 9.092404 9.420083 7.971298 9.077792 7.715229 7.651861 9.653822 9.926310 9.874840 10.410982 7.677117 7.306997 8.379284 6.895295 1.395195 0.000000 7.654292 7.014449 6.950247 7.771831 7.892927 6.944827 8.339451 8.838603 9.216846 7.422084 8.523411 7.042731 7.279405 9.093767 9.361101 9.183199 9.932990 7.674796 7.357224 8.504537 6.894248 2.413659 1.395183 0.000000 6.342826 5.647169 5.557670 6.503864 6.723325 5.681783 7.109317 7.590398 8.001895 6.097121 7.193703 5.730823 6.039401 7.803285 8.131111 7.845203 8.642886 6.590387 6.338551 7.493498 5.827441 2.793186 2.421218 1.395526 0.000000 5.359629 4.819810 4.966447 5.629286 5.738021 4.960977 5.946506 6.450978 6.844391 5.264709 6.373115 5.101628 5.049210 7.042541 7.450959 7.209835 7.775574 5.283878 5.040166 6.144966 4.508340 2.410161 2.786383 2.410251 1.395781 0.000000 5.956421 5.637670 5.979119 6.251508 6.137240 5.727427 6.252614 6.783713 7.104878 6.005617 7.088673 5.988757 5.563258 7.744006 8.142236 8.064734 8.368538 5.275584 4.955209 5.958616 4.498158 1.395576 2.421378 2.793402 2.425749 1.395792 0.000000 7.961168 7.747401 8.127096 8.198688 7.921090 7.706547 8.081926 8.618018 8.862953 8.047022 9.106706 8.033625 7.483076 9.702298 10.024121 10.112520 10.283658 6.895419 6.492585 7.365908 6.167298 1.092317 2.160972 3.405419 3.885497 3.398898 2.154524 0.000000 9.169906 8.698069 8.795060 9.291401 9.208704 8.558218 9.621174 10.148796 10.459018 9.045329 10.149912 8.768681 8.703016 10.701317 10.937289 10.935806 11.463307 8.679274 8.282276 9.336253 7.902423 2.160567 1.092051 2.160625 3.410573 3.878434 3.410660 2.491451 0.000000 8.474861 7.759587 7.576827 8.540271 8.725546 7.646160 9.255090 9.740260 10.130600 8.168298 9.251806 7.691983 8.112469 9.786192 10.007919 9.800711 10.679124 8.675730 8.361446 9.536481 7.900907 3.405461 2.161028 1.092311 2.154497 3.398959 3.885707 4.310416 2.491655 0.000000 6.255134 5.421272 5.139529 6.379628 6.758301 5.483850 7.196206 7.637146 8.083320 5.901530 6.955920 5.416926 6.032521 7.546293 7.864819 7.450090 8.447722 6.904739 6.709882 7.879029 6.181913 3.884880 3.411395 2.162542 1.091695 2.162550 3.414698 4.977189 4.312965 2.484203 0.000000 5.538029 5.403521 5.921420 5.913588 5.680012 5.567470 5.605197 6.139662 6.421023 5.732097 6.761285 5.892403 5.153859 7.436647 7.885040 7.855857 7.940883 4.462974 4.150467 5.034353 3.714354 2.162868 3.411744 3.885206 3.414757 2.162585 1.091806 2.484572 4.313245 4.977509 4.315552 0.000000 3.538510 2.911256 3.127407 3.979069 4.292720 3.422427 4.271911 4.738324 5.206026 3.484783 4.577952 3.471246 3.437784 5.355375 5.915683 5.453762 6.047796 3.953305 3.896697 4.948595 3.261925 4.173327 4.695236 4.173575 2.868793 1.908853 2.868479 5.022843 5.787286 5.023129 2.978521 2.977894 0.000000 1.1071129 0.2172013 0.2112793 Grimme-D2 -0.0219283905 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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= 315 314 314 315 315 MxSgAt= 33 MxSgA2= 33. 0 forward 238.03909999999996 0 2 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9635,-.0329,-.0965;2.3067,.8181,.6857;2.1542,1.8082,.2521;3.0594,.2403,-1.5291;2.9269,-.7114,-2.0656;2.2087,.8779,-1.8104;3.416,-1.3423,.364;3.8062,-1.2457,1.386;4.2708,-1.6277,-.2661;2.3519,.7175,2.1753;3.3816,.9099,2.5246;1.6903,1.4705,2.6179;2.045,-.2714,2.541;4.3806,.8918,-1.9103;4.4155,1.0651,-2.9953;4.4988,1.8599,-1.4017;5.2334,.2517,-1.6397;2.3285,-2.4089,.3006;1.9486,-2.5283,-.7249;2.7371,-3.3749,.6294;1.4791,-2.1468,.947;-4.4047,-1.4486,-.2671;-5.2783,-.3681,-.414;-4.7882,.9395,-.3689;-3.4206,1.1709,-.1763;-2.5719,.0827,-.0331;-3.036,-1.2242,-.0742;-4.7902,-2.4713,-.3028;-6.3457,-.546,-.5643;-5.4736,1.7838,-.484;-3.0347,2.1943,-.1405;-2.3496,-2.0688,.0412;-.2187,.4616,.3002; 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9635,-.0329,-.0965;2.3067,.8181,.6857;2.1542,1.8082,.2521;3.0594,.2403,-1.5291;2.9269,-.7114,-2.0656;2.2087,.8779,-1.8104;3.416,-1.3424,.364;3.8062,-1.2457,1.386;4.2708,-1.6277,-.2661;2.3519,.7175,2.1753;3.3816,.9099,2.5246;1.6903,1.4705,2.6179;2.0451,-.2714,2.541;4.3806,.8918,-1.9103;4.4155,1.0651,-2.9953;4.4988,1.8599,-1.4017;5.2334,.2517,-1.6397;2.3285,-2.4089,.3006;1.9486,-2.5283,-.7249;2.7371,-3.3749,.6294;1.4791,-2.1468,.947;-4.4047,-1.4486,-.2671;-5.2783,-.3681,-.414;-4.7882,.9395,-.3689;-3.4206,1.1709,-.1763;-2.5719,.0827,-.0331;-3.036,-1.2241,-.0742;-4.7902,-2.4713,-.3028;-6.3457,-.546,-.5643;-5.4736,1.7838,-.484;-3.0346,2.1943,-.1405;-2.3496,-2.0688,.0412;-.2187,.4616,.3002; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219369146 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 1 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0495,-.0641,-.1208;2.3855,.7864,.6616;2.2383,1.778,.2289;3.1469,.2091,-1.5526;3.0149,-.742,-2.0906;2.2972,.8473,-1.8357;3.5024,-1.3723,.3403;3.8925,-1.2754,1.3625;4.3577,-1.6583,-.2891;2.4362,.6868,2.1515;3.4663,.8783,2.5003;1.7759,1.4401,2.5963;2.1291,-.3017,2.5192;4.4686,.8608,-1.933;4.5048,1.0348,-3.0179;4.5866,1.8284,-1.4236;5.3211,.2204,-1.662;2.4163,-2.4405,.2779;2.036,-2.5604,-.7474;2.8254,-3.4063,.6069;1.5669,-2.179,.9247;-4.3021,-1.4767,-.2882;-5.1764,-.397,-.4351;-4.6852,.91,-.3899;-3.3173,1.1411,-.1973;-2.4649,.0544,-.0536;-2.9332,-1.2521,-.0953;-4.6867,-2.4998,-.3237;-6.2438,-.5748,-.5854;-5.3695,1.7551,-.5049;-2.9327,2.165,-.1617;-2.2482,-2.0978,.0199;-.141,.4279,.2757; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219447398 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 2 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.048,-.0643,-.122;2.377,.7863,.661;2.2361,1.7796,.2292;3.1465,.2087,-1.553;3.015,-.7418,-2.0924;2.2975,.8473,-1.8376;3.5008,-1.3714,.3399;3.8907,-1.2744,1.3623;4.3565,-1.6585,-.2887;2.4333,.6876,2.1513;3.464,.8777,2.5002;1.7747,1.4414,2.598;2.1255,-.3003,2.5209;4.4683,.8607,-1.9332;4.5056,1.0352,-3.018;4.5862,1.8281,-1.4231;5.3208,.2202,-1.6617;2.4156,-2.4409,.2785;2.035,-2.5615,-.7467;2.8246,-3.4066,.608;1.5661,-2.1794,.9254;-4.2886,-1.4735,-.2862;-5.1638,-.3948,-.4334;-4.671,.9115,-.3881;-3.3027,1.1423,-.1954;-2.446,.0574,-.051;-2.9194,-1.2487,-.0933;-4.6719,-2.497,-.3213;-6.2312,-.5724,-.5836;-5.3541,1.7576,-.5031;-2.9199,2.1668,-.1603;-2.2361,-2.0958,.0218;-.1526,.4255,.2741; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219522898 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 3 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0478,-.0646,-.1232;2.3699,.7867,.661;2.2363,1.782,.2305;3.1465,.2082,-1.5531;3.0153,-.7415,-2.0944;2.298,.8472,-1.839;3.4995,-1.3708,.3392;3.8892,-1.274,1.3619;4.3556,-1.6595,-.2884;2.4317,.6882,2.1515;3.4625,.8763,2.5018;1.7745,1.4425,2.6004;2.1225,-.2991,2.5226;4.4682,.8608,-1.9335;4.5063,1.0364,-3.0183;4.5859,1.8278,-1.4225;5.3207,.2203,-1.6619;2.4149,-2.4413,.2789;2.0339,-2.5622,-.7461;2.8236,-3.4071,.6088;1.5655,-2.1796,.926;-4.2754,-1.4702,-.2844;-5.1517,-.3927,-.4317;-4.6572,.9127,-.3863;-3.2884,1.1433,-.1935;-2.4267,.0604,-.0482;-2.9058,-1.2453,-.0914;-4.6571,-2.4942,-.3192;-6.2191,-.5701,-.582;-5.3387,1.76,-.501;-2.9078,2.1685,-.1587;-2.2246,-2.0939,.0235;-.1646,.4231,.2724; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219593707 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 4 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0483,-.065,-.1244;2.364,.7875,.6614;2.2384,1.7849,.2324;3.1466,.2077,-1.5532;3.0158,-.7412,-2.0965;2.2986,.8471,-1.8402;3.4986,-1.3703,.3384;3.8881,-1.274,1.3615;4.3549,-1.6611,-.2881;2.4308,.6888,2.152;3.4615,.8747,2.5048;1.775,1.4435,2.6031;2.1199,-.298,2.5242;4.4682,.861,-1.9341;4.5072,1.0376,-3.0187;4.5857,1.8275,-1.422;5.3207,.2205,-1.6624;2.4143,-2.4417,.2793;2.0328,-2.5628,-.7457;2.8223,-3.4078,.6094;1.5651,-2.1796,.9266;-4.2627,-1.4668,-.2826;-5.1402,-.3906,-.4301;-4.6438,.9138,-.3844;-3.2743,1.1442,-.1915;-2.4071,.0634,-.0454;-2.8924,-1.242,-.0895;-4.6426,-2.4914,-.3172;-6.2076,-.568,-.5804;-5.3237,1.7623,-.499;-2.8962,2.1702,-.1571;-2.2136,-2.0922,.0251;-.1769,.4208,.2706; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219658846 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 5 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0494,-.0656,-.1255;2.3597,.7888,.6622;2.2417,1.7882,.2346;3.1469,.2072,-1.5533;3.0165,-.7409,-2.0986;2.2992,.8469,-1.841;3.4978,-1.37,.3377;3.8871,-1.2743,1.3611;4.3545,-1.663,-.2878;2.4306,.6895,2.1528;3.461,.873,2.5089;1.7758,1.4444,2.6057;2.1176,-.2969,2.5257;4.4683,.8613,-1.9348;4.508,1.039,-3.0193;4.5855,1.8273,-1.4216;5.3209,.2208,-1.663;2.4138,-2.4421,.2796;2.0317,-2.5634,-.7452;2.821,-3.4086,.61;1.5648,-2.1794,.9271;-4.2502,-1.4636,-.2809;-5.1289,-.3887,-.4286;-4.6307,.9148,-.3826;-3.2605,1.1452,-.1896;-2.3878,.0663,-.0426;-2.8793,-1.2387,-.0877;-4.6283,-2.4887,-.3152;-6.1963,-.5659,-.5788;-5.3088,1.7646,-.497;-2.8849,2.1718,-.1555;-2.2028,-2.0906,.0266;-.1896,.4185,.2688; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219718440 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 6 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0509,-.0662,-.1266;2.3574,.7906,.6635;2.2462,1.7917,.237;3.1474,.2066,-1.5533;3.0172,-.7406,-2.1007;2.2999,.8467,-1.8416;3.4972,-1.3699,.3368;3.8863,-1.2748,1.3606;4.3542,-1.6653,-.2876;2.4309,.6901,2.1538;3.4608,.871,2.5143;1.777,1.4453,2.6083;2.1155,-.296,2.5268;4.4684,.8615,-1.9356;4.5088,1.0403,-3.02;4.5855,1.8272,-1.4214;5.3211,.2212,-1.6639;2.4132,-2.4424,.2799;2.0306,-2.5638,-.7448;2.8196,-3.4094,.6104;1.5645,-2.1792,.9277;-4.2379,-1.4604,-.2792;-5.1179,-.3868,-.427;-4.6177,.9157,-.3807;-3.247,1.1461,-.1876;-2.3691,.0692,-.0398;-2.8664,-1.2356,-.0858;-4.6143,-2.4861,-.3133;-6.1852,-.5639,-.5773;-5.2942,1.7668,-.495;-2.8738,2.1734,-.1539;-2.192,-2.089,.0282;-.2027,.4162,.2669; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219771946 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 7 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0528,-.0668,-.1276;2.357,.7928,.665;2.2518,1.7954,.2395;3.1479,.206,-1.5533;3.018,-.7405,-2.1025;2.3006,.8464,-1.842;3.4968,-1.3699,.336;3.8857,-1.2755,1.3602;4.354,-1.6677,-.2873;2.4318,.6908,2.155;3.4608,.8688,2.5207;1.7784,1.4462,2.6106;2.1135,-.2951,2.5277;4.4686,.8618,-1.9365;4.5095,1.0417,-3.0208;4.5855,1.827,-1.4213;5.3215,.2215,-1.6649;2.4127,-2.4428,.2802;2.0295,-2.5642,-.7444;2.8182,-3.4102,.6108;1.5643,-2.179,.9283;-4.2257,-1.4573,-.2775;-5.1068,-.3849,-.4255;-4.6049,.9168,-.3789;-3.2337,1.1472,-.1857;-2.3513,.0719,-.0372;-2.8537,-1.2327,-.084;-4.6005,-2.4835,-.3114;-6.1741,-.5618,-.5758;-5.2799,1.7689,-.493;-2.8626,2.175,-.1523;-2.1813,-2.0874,.0297;-.216,.4139,.2649; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219818010 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 8 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0549,-.0674,-.1284;2.3584,.7954,.6668;2.2578,1.799,.2419;3.1486,.2054,-1.5533;3.0188,-.7404,-2.1041;2.3012,.8459,-1.8422;3.4966,-1.3702,.3353;3.8854,-1.2764,1.3597;4.3538,-1.6703,-.2872;2.433,.6914,2.1564;3.461,.8663,2.5275;1.78,1.4471,2.6127;2.1115,-.2943,2.5282;4.4688,.8622,-1.9375;4.51,1.043,-3.0217;4.5856,1.8269,-1.4214;5.3219,.222,-1.6662;2.4122,-2.4431,.2804;2.0283,-2.5646,-.7439;2.8168,-3.411,.6112;1.5642,-2.1786,.9289;-4.2134,-1.4544,-.2758;-5.0954,-.3829,-.4239;-4.5921,.918,-.3771;-3.2206,1.1484,-.1838;-2.3347,.0743,-.0347;-2.8411,-1.23,-.0822;-4.587,-2.4809,-.3095;-6.1628,-.5598,-.5743;-5.2658,1.771,-.4911;-2.8509,2.1766,-.1506;-2.1702,-2.0856,.0314;-.2296,.4116,.2629; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219855995 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 9 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0571,-.0679,-.1291;2.361,.798,.6686;2.264,1.8025,.2442;3.1493,.2049,-1.5533;3.0197,-.7403,-2.1053;2.3019,.8455,-1.8423;3.4965,-1.3705,.3346;3.8852,-1.2775,1.3592;4.3537,-1.6729,-.2872;2.4345,.6919,2.1579;3.4615,.8637,2.5346;1.7819,1.4482,2.6145;2.1096,-.2934,2.5284;4.469,.8625,-1.9385;4.5104,1.0442,-3.0227;4.5858,1.8269,-1.4217;5.3225,.2224,-1.6676;2.4116,-2.4434,.2806;2.0271,-2.5649,-.7435;2.8153,-3.4117,.6116;1.564,-2.1781,.9295;-4.201,-1.4516,-.2741;-5.0837,-.3809,-.4223;-4.5792,.9194,-.3753;-3.2076,1.1497,-.1819;-2.3195,.0765,-.0325;-2.8286,-1.2275,-.0804;-4.5737,-2.4785,-.3076;-6.1511,-.5576,-.5727;-5.2519,1.7732,-.4891;-2.8388,2.1781,-.1488;-2.1587,-2.0838,.033;-.2433,.4094,.2608; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219885746 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 10 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0594,-.0683,-.1295;2.3649,.8009,.6705;2.2705,1.8059,.2463;3.1501,.2044,-1.5533;3.0206,-.7404,-2.1062;2.3025,.845,-1.8422;3.4965,-1.371,.3339;3.8852,-1.2787,1.3588;4.3536,-1.6755,-.2872;2.4362,.6925,2.1594;3.4621,.8607,2.5418;1.7841,1.4493,2.6162;2.1076,-.2926,2.5284;4.4693,.8628,-1.9397;4.5105,1.0455,-3.0238;4.5861,1.8269,-1.4221;5.3231,.2229,-1.6693;2.411,-2.4436,.2809;2.0259,-2.565,-.7431;2.8139,-3.4123,.6118;1.5638,-2.1776,.9301;-4.1886,-1.4491,-.2723;-5.0716,-.3789,-.4206;-4.5663,.921,-.3735;-3.1948,1.1513,-.18;-2.3056,.0785,-.0304;-2.8163,-1.2254,-.0786;-4.5606,-2.4761,-.3058;-6.1389,-.5554,-.571;-5.2381,1.7754,-.4872;-2.8262,2.1796,-.147;-2.1469,-2.0819,.0348;-.2572,.4071,.2587; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219907111 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 11 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0618,-.0687,-.1298;2.3698,.8038,.6726;2.2773,1.8092,.2484;3.151,.204,-1.5532;3.0216,-.7406,-2.1069;2.3031,.8444,-1.8419;3.4966,-1.3716,.3333;3.8854,-1.2801,1.3584;4.3535,-1.6781,-.2874;2.4383,.693,2.1611;3.463,.8575,2.5493;1.7867,1.4506,2.6177;2.1056,-.2918,2.5281;4.4697,.8632,-1.9409;4.5104,1.0466,-3.025;4.5865,1.827,-1.4228;5.3238,.2234,-1.6713;2.4103,-2.4437,.2811;2.0245,-2.5651,-.7427;2.8123,-3.4129,.6121;1.5637,-2.177,.9307;-4.1761,-1.4469,-.2706;-5.0591,-.3767,-.4189;-4.5533,.9229,-.3716;-3.1822,1.1531,-.1782;-2.293,.0802,-.0286;-2.8041,-1.2236,-.0769;-4.5478,-2.4739,-.304;-6.1264,-.5531,-.5694;-5.2247,1.7776,-.4853;-2.8133,2.1811,-.1451;-2.1347,-2.0799,.0366;-.2712,.4049,.2566; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219920469 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 12 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0645,-.069,-.13;2.3758,.807,.6747;2.285,1.8127,.2506;3.1521,.2036,-1.5531;3.0227,-.7408,-2.1072;2.3037,.8438,-1.8415;3.4968,-1.3723,.3328;3.8857,-1.2817,1.3579;4.3534,-1.6808,-.2876;2.4407,.6934,2.1629;3.4641,.8538,2.5571;1.7897,1.4521,2.6192;2.1035,-.2909,2.5276;4.47,.8636,-1.9423;4.5101,1.0478,-3.0263;4.587,1.8271,-1.4236;5.3247,.224,-1.6735;2.4095,-2.4438,.2813;2.023,-2.565,-.7423;2.8106,-3.4134,.6122;1.5635,-2.1762,.9314;-4.1635,-1.4448,-.2688;-5.0463,-.3745,-.4171;-4.5404,.925,-.3698;-3.17,1.1551,-.1764;-2.2816,.0818,-.0269;-2.7921,-1.2221,-.0751;-4.5353,-2.4718,-.3023;-6.1135,-.5507,-.5676;-5.2116,1.7797,-.4835;-2.8,2.1827,-.1432;-2.1221,-2.0778,.0384;-.2852,.4027,.2545; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219925208 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 13 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0674,-.0693,-.13;2.3827,.8103,.6769;2.2934,1.8163,.2529;3.1533,.2032,-1.5529;3.0239,-.741,-2.1074;2.3044,.8431,-1.8409;3.4971,-1.3732,.3323;3.8863,-1.2835,1.3575;4.3532,-1.6837,-.2879;2.4436,.6939,2.1648;3.4657,.8496,2.565;1.7934,1.4538,2.6207;2.1014,-.2899,2.527;4.4705,.864,-1.9438;4.5095,1.0489,-3.0278;4.5876,1.8273,-1.4247;5.3256,.2247,-1.676;2.4086,-2.4437,.2815;2.0214,-2.5646,-.7419;2.8086,-3.4138,.6123;1.5632,-2.1751,.932;-4.151,-1.4431,-.267;-5.033,-.3722,-.4153;-4.5276,.9274,-.368;-3.1579,1.1574,-.1747;-2.2716,.083,-.0255;-2.7803,-1.221,-.0734;-4.5233,-2.4698,-.3006;-6.1003,-.5483,-.5658;-5.1989,1.7819,-.4817;-2.7863,2.1842,-.1412;-2.1093,-2.0757,.0402;-.2993,.4005,.2523; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219920615 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 14 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0707,-.0695,-.1298;2.3903,.8138,.6793;2.3028,1.8199,.2553;3.1547,.2029,-1.5525;3.0253,-.7413,-2.1072;2.3052,.8423,-1.84;3.4975,-1.3742,.3319;3.8871,-1.2856,1.3572;4.3531,-1.6868,-.2882;2.4469,.6943,2.1669;3.4678,.8447,2.5729;1.7981,1.4557,2.6222;2.0993,-.2889,2.5262;4.471,.8645,-1.9455;4.5086,1.05,-3.0295;4.5885,1.8276,-1.4261;5.3268,.2255,-1.6791;2.4076,-2.4434,.2817;2.0197,-2.564,-.7415;2.8062,-3.4142,.6125;1.5628,-2.1736,.9326;-4.1386,-1.4417,-.2652;-5.0195,-.3699,-.4134;-4.5149,.93,-.3662;-3.1463,1.1599,-.173;-2.2629,.084,-.0242;-2.7688,-1.2203,-.0717;-4.5118,-2.4679,-.299;-6.0867,-.5457,-.564;-5.1866,1.7841,-.48;-2.7723,2.1858,-.1391;-2.0962,-2.0737,.0421;-.3134,.3983,.2501; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219905981 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 15 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0745,-.0697,-.1293;2.3991,.8174,.6818;2.3132,1.8237,.2579;3.1563,.2026,-1.552;3.0269,-.7417,-2.1066;2.3061,.8415,-1.8388;3.4981,-1.3754,.3316;3.8881,-1.2881,1.3569;4.353,-1.6902,-.2886;2.451,.6946,2.1692;3.4707,.8389,2.581;1.804,1.458,2.624;2.0971,-.2877,2.5254;4.4716,.8651,-1.9475;4.5074,1.0511,-3.0316;4.5896,1.828,-1.4279;5.3282,.2264,-1.6827;2.4062,-2.4429,.2819;2.0176,-2.563,-.7411;2.8032,-3.4144,.6127;1.5621,-2.1714,.9331;-4.1264,-1.4406,-.2635;-5.0057,-.3675,-.4115;-4.5025,.9329,-.3645;-3.135,1.1627,-.1714;-2.2557,.0847,-.0232;-2.7576,-1.2201,-.0701;-4.5009,-2.4663,-.2974;-6.0729,-.5431,-.5621;-5.1749,1.7863,-.4784;-2.7581,2.1873,-.1371;-2.083,-2.0716,.0439;-.3276,.3961,.2479; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219879198 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 16 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0793,-.0697,-.1285;2.4095,.8213,.6848;2.3255,1.8279,.2611;3.1584,.2023,-1.5513;3.0288,-.7422,-2.1055;2.3073,.8405,-1.8371;3.499,-1.3768,.3314;3.8895,-1.2912,1.3567;4.3528,-1.6942,-.289;2.4563,.6948,2.1717;3.4749,.8318,2.5894;1.8121,1.461,2.6262;2.0949,-.2862,2.5246;4.4724,.8658,-1.95;4.5055,1.0523,-3.0341;4.5911,1.8286,-1.4303;5.33,.2275,-1.6874;2.4045,-2.4419,.2821;2.0152,-2.5613,-.7407;2.7992,-3.4144,.6129;1.5612,-2.1683,.9336;-4.1147,-1.4399,-.2618;-4.9921,-.3652,-.4096;-4.4906,.936,-.3628;-3.1245,1.1655,-.1699;-2.2499,.0851,-.0224;-2.7472,-1.2203,-.0686;-4.4909,-2.4649,-.296;-6.0592,-.5405,-.5603;-5.164,1.7885,-.4768;-2.7441,2.1887,-.1351;-2.07,-2.0697,.0458;-.3418,.394,.2456; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219837261 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 17 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0858,-.0695,-.1272;2.4226,.8256,.6884;2.3409,1.8325,.2651;3.1613,.202,-1.5501;3.0313,-.7428,-2.1037;2.3088,.8392,-1.8346;3.5002,-1.3787,.3314;3.8914,-1.2953,1.3567;4.3526,-1.6994,-.2894;2.4638,.6949,2.175;3.4815,.8222,2.5984;1.8239,1.465,2.6293;2.0929,-.2841,2.524;4.4734,.8667,-1.9533;4.5028,1.0536,-3.0374;4.5932,1.8296,-1.4338;5.3325,.2291,-1.6936;2.4019,-2.4401,.2825;2.0117,-2.5582,-.7402;2.7933,-3.414,.6131;1.5598,-2.1636,.9343;-4.1042,-1.4397,-.2602;-4.9793,-.363,-.4078;-4.48,.939,-.3613;-3.1153,1.1684,-.1687;-2.2461,.0851,-.0219;-2.7379,-1.2211,-.0672;-4.4824,-2.4638,-.2947;-6.0464,-.5381,-.5585;-5.1545,1.7906,-.4755;-2.7308,2.1899,-.1332;-2.0579,-2.068,.0474;-.356,.392,.2432; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219777906 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0955,-.0689,-.1248;2.44,.8303,.6933;2.3608,1.8377,.2708;3.1657,.2018,-1.5482;3.0349,-.7436,-2.1005;2.3111,.8375,-1.8303;3.5021,-1.3813,.3319;3.8944,-1.3014,1.357;4.3522,-1.7069,-.2898;2.4756,.6947,2.1795;3.4933,.8081,2.608;1.8435,1.4711,2.6343;2.0917,-.2811,2.5245;4.4751,.868,-1.9582;4.4984,1.0552,-3.0424;4.5965,1.831,-1.4393;5.3362,.2313,-1.7031;2.3975,-2.4365,.283;2.0058,-2.5519,-.7395;2.7833,-3.4129,.6129;1.5574,-2.1554,.9355;-4.0968,-1.4401,-.2591;-4.9696,-.3615,-.4064;-4.4725,.9414,-.3603;-3.1091,1.1705,-.1679;-2.2452,.0845,-.022;-2.7316,-1.2225,-.0663;-4.4766,-2.4635,-.2939;-6.0367,-.5362,-.5571;-5.1478,1.7921,-.4745;-2.7203,2.1904,-.1318;-2.0486,-2.0668,.0487;-.3694,.3902,.2407; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219771031 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 18 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0963,-.0689,-.1248;2.4399,.8303,.6933;2.362,1.8379,.271;3.166,.2018,-1.5481;3.0351,-.7435,-2.1005;2.3115,.8376,-1.8301;3.5024,-1.3812,.3319;3.8947,-1.3014,1.357;4.3525,-1.7068,-.2896;2.4763,.6948,2.1794;3.4936,.8099,2.607;1.8434,1.4701,2.6345;2.0942,-.2811,2.5249;4.4754,.868,-1.9581;4.499,1.0548,-3.0423;4.5968,1.831,-1.4393;5.3364,.2313,-1.7026;2.398,-2.4365,.2829;2.0065,-2.5519,-.7396;2.784,-3.4128,.6128;1.5579,-2.1557,.9355;-4.0974,-1.4399,-.2592;-4.9703,-.3615,-.4064;-4.4731,.9414,-.3603;-3.1096,1.1706,-.1679;-2.2451,.0847,-.0219;-2.7321,-1.2224,-.0664;-4.4781,-2.4631,-.294;-6.0375,-.5363,-.5572;-5.1492,1.7915,-.4746;-2.7222,2.1907,-.132;-2.0502,-2.0674,.0485;-.3694,.3902,.2407; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219732386 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1102,-.0678,-.1209;2.4621,.8348,.7001;2.3884,1.8436,.2796;3.1719,.2017,-1.5451;3.04,-.7447,-2.0952;2.3143,.8352,-1.8232;3.5046,-1.3852,.3328;3.8992,-1.3109,1.3575;4.3506,-1.7183,-.2907;2.4943,.6935,2.1858;3.514,.7837,2.6172;1.8777,1.4815,2.643;2.0899,-.2762,2.5271;4.4772,.87,-1.9654;4.4905,1.0577,-3.0499;4.6018,1.8332,-1.4477;5.3416,.2346,-1.7183;2.3895,-2.4295,.2841;1.9947,-2.5395,-.7378;2.7658,-3.4105,.6119;1.5533,-2.1409,.9384;-4.0959,-1.4415,-.259;-4.9673,-.3616,-.4061;-4.4717,.942,-.3603;-3.1092,1.1711,-.1683;-2.2489,.0832,-.023;-2.7314,-1.2245,-.0665;-4.4763,-2.4645,-.2937;-6.0341,-.5362,-.5567;-5.1473,1.7924,-.4746;-2.7169,2.1895,-.1318;-2.0458,-2.0667,.0488;-.3782,.3894,.2386; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219711254 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.111,-.068,-.1212;2.4611,.8343,.6997;2.3871,1.8428,.2791;3.1727,.2017,-1.5451;3.0403,-.7445,-2.0956;2.3154,.8356,-1.8233;3.5056,-1.3849,.3327;3.9,-1.3103,1.3574;4.3519,-1.7174,-.2905;2.4953,.694,2.1853;3.5138,.7916,2.6136;1.875,1.4778,2.6429;2.0983,-.2766,2.5285;4.4781,.8696,-1.9647;4.4928,1.0564,-3.0492;4.6024,1.833,-1.4473;5.342,.2341,-1.716;2.3913,-2.4299,.2838;1.997,-2.5399,-.7383;2.7684,-3.4104,.6115;1.5549,-2.1421,.938;-4.0966,-1.4406,-.259;-4.9685,-.3613,-.406;-4.4722,.9418,-.3601;-3.1092,1.1709,-.168;-2.2462,.084,-.0224;-2.7317,-1.2235,-.0665;-4.4784,-2.4633,-.2939;-6.0358,-.536,-.5566;-5.1491,1.7914,-.4744;-2.7207,2.1906,-.1321;-2.0491,-2.0679,.0484;-.379,.3892,.2386; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219708738 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1119,-.0679,-.1209;2.463,.8349,.7;2.3916,1.844,.2799;3.1728,.2016,-1.545;3.0405,-.7446,-2.0955;2.3154,.8354,-1.823;3.5057,-1.3851,.3327;3.8998,-1.3107,1.3575;4.3519,-1.7178,-.2903;2.4952,.6936,2.1858;3.5137,.7878,2.6175;1.8755,1.4786,2.6424;2.0941,-.2767,2.5269;4.4782,.8697,-1.9647;4.4931,1.0568,-3.0492;4.6023,1.833,-1.4471;5.3421,.2342,-1.7161;2.3916,-2.4303,.2837;1.9975,-2.5408,-.7384;2.7692,-3.4105,.6116;1.555,-2.1429,.9379;-4.0964,-1.441,-.259;-4.9678,-.3611,-.406;-4.4721,.9423,-.3601;-3.1094,1.1715,-.168;-2.2492,.0835,-.0228;-2.7318,-1.2242,-.0664;-4.4778,-2.4638,-.2939;-6.0349,-.5357,-.5566;-5.1485,1.7922,-.4743;-2.7184,2.1903,-.1316;-2.0472,-2.0671,.0486;-.3775,.3895,.2387; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219715380 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1112,-.0679,-.1212;2.4608,.8344,.6996;2.3882,1.843,.2792;3.1726,.2016,-1.5451;3.0402,-.7445,-2.0957;2.3154,.8357,-1.8233;3.5057,-1.3848,.3327;3.8999,-1.3101,1.3575;4.3521,-1.7172,-.2903;2.495,.694,2.1852;3.5136,.7917,2.6137;1.8743,1.4777,2.6427;2.098,-.2769,2.5279;4.4782,.8695,-1.9645;4.4933,1.0562,-3.049;4.6022,1.833,-1.4472;5.3419,.2341,-1.7153;2.3917,-2.4301,.2837;1.9976,-2.5403,-.7384;2.7691,-3.4105,.6115;1.555,-2.1426,.9378;-4.0971,-1.4406,-.259;-4.9691,-.3614,-.4061;-4.4727,.9417,-.3602;-3.1096,1.1708,-.1681;-2.2463,.084,-.0224;-2.7321,-1.2235,-.0665;-4.4792,-2.4633,-.294;-6.0364,-.5361,-.5567;-5.1498,1.7911,-.4745;-2.7216,2.1906,-.1322;-2.0499,-2.0682,.0482;-.3793,.3891,.2386; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219708381 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.112,-.0679,-.1209;2.4632,.835,.7;2.393,1.8444,.2803;3.1728,.2016,-1.545;3.0405,-.7446,-2.0955;2.3153,.8354,-1.8229;3.5057,-1.3851,.3327;3.8999,-1.3108,1.3575;4.3519,-1.7178,-.2903;2.4952,.6936,2.1858;3.5133,.7884,2.6177;1.8749,1.4782,2.6423;2.0946,-.2769,2.5267;4.4782,.8697,-1.9647;4.4931,1.0568,-3.0492;4.6023,1.833,-1.4471;5.3421,.2342,-1.7161;2.3916,-2.4303,.2837;1.9976,-2.541,-.7384;2.7693,-3.4106,.6116;1.5551,-2.1431,.9379;-4.0965,-1.441,-.259;-4.9678,-.3611,-.406;-4.4721,.9424,-.3601;-3.1095,1.1716,-.168;-2.2496,.0834,-.0228;-2.7318,-1.2243,-.0665;-4.4778,-2.4638,-.2939;-6.0349,-.5357,-.5566;-5.1485,1.7922,-.4743;-2.7182,2.1903,-.1316;-2.047,-2.067,.0487;-.3774,.3895,.2388; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219720557 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1112,-.068,-.1212;2.4607,.8344,.6995;2.3887,1.8431,.2792;3.1726,.2016,-1.5451;3.0401,-.7445,-2.0957;2.3154,.8357,-1.8233;3.5057,-1.3847,.3327;3.8999,-1.3101,1.3575;4.3521,-1.7171,-.2903;2.495,.694,2.1851;3.5137,.7915,2.6136;1.8743,1.4778,2.6427;2.0978,-.2769,2.5278;4.4781,.8695,-1.9645;4.4933,1.0561,-3.049;4.6022,1.8329,-1.4472;5.3419,.234,-1.7153;2.3917,-2.4301,.2837;1.9976,-2.5403,-.7384;2.7692,-3.4105,.6115;1.5551,-2.1426,.9378;-4.0972,-1.4406,-.2591;-4.9692,-.3614,-.4061;-4.4727,.9417,-.3602;-3.1097,1.1708,-.1681;-2.2461,.0841,-.0224;-2.7322,-1.2235,-.0665;-4.4794,-2.4632,-.294;-6.0366,-.5361,-.5567;-5.1499,1.791,-.4745;-2.7219,2.1907,-.1322;-2.0502,-2.0683,.0482;-.3793,.3891,.2385; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219709706 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1119,-.0679,-.1209;2.4633,.8351,.7;2.3938,1.8446,.2805;3.1728,.2016,-1.545;3.0405,-.7447,-2.0954;2.3153,.8354,-1.8229;3.5057,-1.3852,.3327;3.8999,-1.3108,1.3575;4.3519,-1.7179,-.2904;2.4951,.6936,2.1858;3.5133,.7882,2.6179;1.875,1.4782,2.6423;2.0944,-.2769,2.5266;4.4782,.8697,-1.9647;4.493,1.0569,-3.0492;4.6024,1.8329,-1.4471;5.3421,.2342,-1.7162;2.3916,-2.4304,.2837;1.9975,-2.541,-.7384;2.7693,-3.4106,.6116;1.5551,-2.1431,.9379;-4.0964,-1.4411,-.259;-4.9677,-.3611,-.4059;-4.4721,.9424,-.3601;-3.1095,1.1716,-.168;-2.2498,.0834,-.0229;-2.7318,-1.2244,-.0664;-4.4777,-2.4639,-.2938;-6.0347,-.5357,-.5565;-5.1484,1.7923,-.4743;-2.7179,2.1902,-.1315;-2.0468,-2.0669,.0487;-.3772,.3895,.2388; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219723996 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1111,-.068,-.1212;2.4606,.8344,.6995;2.3889,1.8432,.2793;3.1725,.2016,-1.5451;3.0401,-.7445,-2.0957;2.3154,.8357,-1.8233;3.5057,-1.3847,.3327;3.8999,-1.3101,1.3575;4.3521,-1.7171,-.2903;2.4949,.694,2.1851;3.5137,.7913,2.6134;1.8746,1.4779,2.6427;2.0976,-.2769,2.5278;4.4781,.8695,-1.9645;4.4933,1.0561,-3.049;4.6022,1.8329,-1.4472;5.3419,.234,-1.7153;2.3917,-2.4301,.2837;1.9976,-2.5402,-.7384;2.7691,-3.4105,.6114;1.5551,-2.1426,.9378;-4.0972,-1.4405,-.2591;-4.9692,-.3614,-.4061;-4.4727,.9416,-.3602;-3.1096,1.1707,-.1681;-2.2459,.0841,-.0224;-2.7321,-1.2234,-.0665;-4.4794,-2.4632,-.294;-6.0366,-.5361,-.5567;-5.15,1.791,-.4745;-2.722,2.1907,-.1323;-2.0503,-2.0684,.0482;-.3794,.3891,.2385; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219710756 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1119,-.0679,-.1209;2.4634,.8351,.7;2.3942,1.8447,.2806;3.1728,.2016,-1.545;3.0405,-.7447,-2.0954;2.3153,.8353,-1.8229;3.5056,-1.3852,.3327;3.8999,-1.3108,1.3575;4.3519,-1.7179,-.2904;2.4951,.6936,2.1858;3.5133,.7879,2.618;1.8751,1.4783,2.6424;2.0942,-.2769,2.5266;4.4782,.8697,-1.9647;4.4929,1.057,-3.0492;4.6024,1.8329,-1.4471;5.3421,.2342,-1.7163;2.3916,-2.4304,.2837;1.9975,-2.5409,-.7383;2.7692,-3.4107,.6116;1.5551,-2.143,.938;-4.0964,-1.4411,-.259;-4.9676,-.3611,-.4059;-4.472,.9425,-.3601;-3.1095,1.1717,-.168;-2.25,.0833,-.0229;-2.7318,-1.2244,-.0664;-4.4776,-2.4639,-.2938;-6.0346,-.5357,-.5565;-5.1483,1.7924,-.4743;-2.7177,2.1902,-.1315;-2.0466,-2.0669,.0487;-.3771,.3896,.2388; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219726104 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.111,-.068,-.1213;2.4605,.8344,.6995;2.389,1.8432,.2793;3.1725,.2016,-1.5451;3.0401,-.7445,-2.0957;2.3154,.8357,-1.8234;3.5057,-1.3847,.3327;3.8999,-1.31,1.3575;4.3521,-1.7171,-.2903;2.4949,.694,2.1851;3.5138,.7911,2.6133;1.8748,1.4781,2.6428;2.0975,-.2768,2.5279;4.4781,.8695,-1.9645;4.4932,1.0561,-3.049;4.6022,1.8329,-1.4472;5.3419,.234,-1.7154;2.3917,-2.4301,.2837;1.9975,-2.5402,-.7384;2.769,-3.4105,.6114;1.5551,-2.1425,.9379;-4.0972,-1.4405,-.2591;-4.9692,-.3614,-.4061;-4.4727,.9416,-.3602;-3.1096,1.1707,-.1681;-2.2458,.0841,-.0224;-2.7321,-1.2234,-.0665;-4.4794,-2.4632,-.294;-6.0366,-.5361,-.5567;-5.15,1.791,-.4745;-2.7221,2.1907,-.1323;-2.0504,-2.0684,.0482;-.3794,.3891,.2385; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219711387 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1119,-.0679,-.1209;2.4634,.8351,.7;2.3944,1.8447,.2806;3.1728,.2016,-1.5451;3.0405,-.7447,-2.0954;2.3153,.8353,-1.8229;3.5056,-1.3852,.3327;3.8999,-1.3109,1.3575;4.3519,-1.7179,-.2904;2.4951,.6935,2.1858;3.5133,.7878,2.618;1.8753,1.4784,2.6424;2.0941,-.2768,2.5265;4.4782,.8697,-1.9647;4.4929,1.057,-3.0492;4.6024,1.8329,-1.4471;5.3421,.2342,-1.7164;2.3916,-2.4304,.2837;1.9974,-2.5409,-.7383;2.7692,-3.4107,.6116;1.5551,-2.143,.938;-4.0963,-1.4411,-.2589;-4.9676,-.3611,-.4059;-4.472,.9425,-.3601;-3.1095,1.1717,-.168;-2.2501,.0833,-.0229;-2.7317,-1.2244,-.0664;-4.4776,-2.4639,-.2938;-6.0346,-.5357,-.5565;-5.1482,1.7924,-.4743;-2.7176,2.1902,-.1315;-2.0465,-2.0668,.0487;-.377,.3896,.2388; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219727285 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.111,-.068,-.1213;2.4604,.8344,.6995;2.389,1.8432,.2793;3.1725,.2016,-1.5451;3.0401,-.7445,-2.0957;2.3154,.8357,-1.8234;3.5057,-1.3847,.3327;3.8999,-1.31,1.3575;4.3521,-1.7171,-.2903;2.4949,.6939,2.1851;3.5138,.7909,2.6132;1.8749,1.4781,2.6428;2.0974,-.2768,2.5279;4.4781,.8695,-1.9645;4.4932,1.0561,-3.049;4.6022,1.8329,-1.4472;5.3419,.234,-1.7154;2.3917,-2.4301,.2837;1.9975,-2.5401,-.7384;2.769,-3.4105,.6114;1.5551,-2.1425,.9379;-4.0972,-1.4405,-.2591;-4.9692,-.3614,-.4061;-4.4727,.9416,-.3602;-3.1096,1.1707,-.1681;-2.2457,.0841,-.0224;-2.7321,-1.2234,-.0665;-4.4794,-2.4632,-.294;-6.0367,-.5361,-.5567;-5.15,1.791,-.4745;-2.7221,2.1907,-.1323;-2.0504,-2.0684,.0482;-.3794,.3891,.2385; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219711718 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1118,-.0679,-.1209;2.4634,.8351,.7;2.3945,1.8448,.2807;3.1728,.2016,-1.5451;3.0405,-.7447,-2.0954;2.3153,.8353,-1.8229;3.5056,-1.3852,.3327;3.8999,-1.3109,1.3575;4.3518,-1.7179,-.2904;2.4951,.6935,2.1858;3.5133,.7876,2.618;1.8753,1.4784,2.6424;2.094,-.2768,2.5265;4.4782,.8697,-1.9648;4.4928,1.057,-3.0492;4.6024,1.8329,-1.4471;5.3421,.2342,-1.7164;2.3916,-2.4304,.2837;1.9974,-2.5409,-.7383;2.7692,-3.4107,.6115;1.5551,-2.143,.938;-4.0963,-1.4411,-.2589;-4.9676,-.3611,-.4059;-4.472,.9425,-.3601;-3.1094,1.1717,-.168;-2.2501,.0833,-.0229;-2.7317,-1.2244,-.0664;-4.4775,-2.4639,-.2938;-6.0345,-.5357,-.5565;-5.1482,1.7925,-.4743;-2.7175,2.1902,-.1314;-2.0465,-2.0668,.0488;-.377,.3896,.2388; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219727898 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1109,-.068,-.1213;2.4604,.8344,.6994;2.3891,1.8432,.2793;3.1725,.2016,-1.5451;3.0401,-.7445,-2.0957;2.3154,.8357,-1.8234;3.5057,-1.3847,.3327;3.8999,-1.31,1.3575;4.3521,-1.7171,-.2904;2.4949,.6939,2.1851;3.5138,.7908,2.6132;1.875,1.4782,2.6428;2.0973,-.2768,2.5279;4.4781,.8695,-1.9645;4.4932,1.0561,-3.049;4.6022,1.8329,-1.4472;5.3419,.234,-1.7154;2.3917,-2.4301,.2837;1.9975,-2.5401,-.7384;2.769,-3.4105,.6114;1.5551,-2.1425,.9379;-4.0972,-1.4405,-.2591;-4.9692,-.3614,-.4061;-4.4727,.9416,-.3602;-3.1096,1.1707,-.1681;-2.2457,.0842,-.0224;-2.7321,-1.2234,-.0665;-4.4794,-2.4632,-.294;-6.0367,-.5361,-.5567;-5.15,1.791,-.4745;-2.7221,2.1907,-.1323;-2.0504,-2.0684,.0482;-.3794,.3891,.2385; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219711879 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1118,-.0679,-.1209;2.4634,.8351,.7;2.3945,1.8448,.2807;3.1728,.2016,-1.5451;3.0405,-.7447,-2.0954;2.3153,.8353,-1.8229;3.5056,-1.3852,.3327;3.8999,-1.3109,1.3575;4.3518,-1.7179,-.2904;2.4951,.6935,2.1858;3.5133,.7876,2.618;1.8754,1.4785,2.6424;2.094,-.2768,2.5265;4.4782,.8697,-1.9648;4.4928,1.057,-3.0492;4.6024,1.8329,-1.4471;5.3421,.2342,-1.7164;2.3916,-2.4304,.2837;1.9974,-2.5409,-.7383;2.7691,-3.4107,.6115;1.5551,-2.143,.938;-4.0963,-1.4411,-.2589;-4.9676,-.3611,-.4059;-4.472,.9425,-.3601;-3.1094,1.1717,-.168;-2.2501,.0833,-.0229;-2.7317,-1.2244,-.0664;-4.4775,-2.4639,-.2938;-6.0345,-.5357,-.5565;-5.1481,1.7925,-.4743;-2.7175,2.1902,-.1314;-2.0465,-2.0668,.0488;-.377,.3896,.2388; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219728200 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1109,-.068,-.1213;2.4604,.8344,.6994;2.3891,1.8432,.2793;3.1725,.2016,-1.5451;3.0401,-.7445,-2.0957;2.3154,.8357,-1.8234;3.5057,-1.3847,.3327;3.8999,-1.31,1.3575;4.3521,-1.7171,-.2904;2.4949,.6939,2.1851;3.5138,.7908,2.6131;1.875,1.4782,2.6428;2.0973,-.2767,2.5279;4.4781,.8695,-1.9645;4.4932,1.0561,-3.049;4.6022,1.8329,-1.4472;5.3419,.234,-1.7155;2.3917,-2.4301,.2837;1.9975,-2.5401,-.7384;2.769,-3.4105,.6114;1.5551,-2.1425,.9379;-4.0972,-1.4405,-.2591;-4.9692,-.3614,-.4061;-4.4727,.9416,-.3602;-3.1096,1.1707,-.1681;-2.2456,.0842,-.0224;-2.7321,-1.2234,-.0665;-4.4794,-2.4632,-.294;-6.0367,-.5361,-.5567;-5.15,1.791,-.4745;-2.7222,2.1907,-.1323;-2.0504,-2.0684,.0482;-.3794,.3891,.2385; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219711953 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1118,-.0679,-.1209;2.4634,.8351,.7;2.3945,1.8448,.2807;3.1728,.2016,-1.5451;3.0405,-.7447,-2.0954;2.3153,.8353,-1.8229;3.5056,-1.3852,.3327;3.8999,-1.3109,1.3575;4.3518,-1.7179,-.2904;2.4951,.6935,2.1858;3.5133,.7876,2.618;1.8754,1.4785,2.6424;2.0939,-.2768,2.5265;4.4782,.8697,-1.9648;4.4928,1.057,-3.0492;4.6024,1.8329,-1.4471;5.3421,.2342,-1.7164;2.3916,-2.4304,.2837;1.9974,-2.5409,-.7383;2.7691,-3.4107,.6115;1.5551,-2.143,.938;-4.0963,-1.4411,-.2589;-4.9675,-.3611,-.4059;-4.472,.9425,-.3601;-3.1094,1.1717,-.168;-2.2501,.0833,-.0229;-2.7317,-1.2244,-.0664;-4.4775,-2.4639,-.2938;-6.0345,-.5357,-.5565;-5.1481,1.7925,-.4743;-2.7175,2.1902,-.1314;-2.0464,-2.0668,.0488;-.377,.3896,.2388; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219728344 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1109,-.068,-.1213;2.4604,.8344,.6994;2.3891,1.8432,.2793;3.1725,.2016,-1.5451;3.0401,-.7445,-2.0957;2.3154,.8357,-1.8234;3.5057,-1.3847,.3327;3.8999,-1.31,1.3575;4.3521,-1.7171,-.2904;2.4949,.6939,2.1851;3.5138,.7908,2.6131;1.875,1.4782,2.6429;2.0973,-.2767,2.5279;4.4781,.8695,-1.9645;4.4932,1.0561,-3.049;4.6022,1.8329,-1.4472;5.3419,.234,-1.7155;2.3917,-2.4301,.2837;1.9975,-2.5401,-.7384;2.769,-3.4105,.6114;1.5551,-2.1425,.9379;-4.0972,-1.4405,-.2591;-4.9692,-.3614,-.4061;-4.4727,.9416,-.3602;-3.1096,1.1707,-.1681;-2.2456,.0842,-.0224;-2.7321,-1.2234,-.0665;-4.4794,-2.4632,-.294;-6.0367,-.5361,-.5567;-5.15,1.791,-.4745;-2.7222,2.1907,-.1323;-2.0504,-2.0684,.0482;-.3794,.3891,.2385; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219711987 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 forward 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 0 238.03909999999996 AuxInfo=1/0/N:2;4;7;10;14;18;22;23;24;25;26;27;33;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;28;29;30;31;32/rA:33nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1118,-.0679,-.1209;2.4634,.8351,.7;2.3946,1.8448,.2807;3.1728,.2016,-1.5451;3.0405,-.7447,-2.0954;2.3153,.8353,-1.8229;3.5056,-1.3852,.3327;3.8999,-1.3109,1.3575;4.3518,-1.7179,-.2904;2.4951,.6935,2.1858;3.5133,.7876,2.618;1.8754,1.4785,2.6424;2.0939,-.2768,2.5265;4.4782,.8697,-1.9648;4.4928,1.057,-3.0492;4.6024,1.8329,-1.4471;5.3421,.2342,-1.7164;2.3916,-2.4304,.2837;1.9974,-2.5409,-.7383;2.7691,-3.4107,.6115;1.5551,-2.143,.938;-4.0963,-1.4411,-.2589;-4.9675,-.3611,-.4059;-4.472,.9425,-.3601;-3.1094,1.1717,-.168;-2.2501,.0833,-.0229;-2.7317,-1.2244,-.0664;-4.4775,-2.4639,-.2938;-6.0345,-.5357,-.5565;-5.1481,1.7925,-.4743;-2.7175,2.1902,-.1314;-2.0464,-2.0668,.0488;-.377,.3896,.2388; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0219728411 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 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. 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= 316 314 316 316 316 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -3096.32255788448 -3096.47264362509 -0.150085740610 -3096.70538190580 -0.232738280714 -3096.75298533479 -0.047603428988 -3096.76359080171 -0.010605466917 -3096.76420682702 -0.000616025306 -3096.76437664522 -0.000169818210 -3096.76445568531 -0.000079040090 -3096.76447315840 -0.000017473089 -3096.76447880706 -0.000005648656 -3096.76448164910 -0.000002842036 -3096.76448300542 -0.000001356327 -3096.76448334201 -0.000000336591 -3096.76448337732 -0.000000035308 -3096.76448338178 -0.000000004459 -3096.76448338371 -0.000000001926 -3096.76448338434 -0.000000000637 -3096.76448338444 -0.000000000100 -3096.76448338443 0.000000000011 -3096.76448338445 -0.000000000015 -3096.76448338444 0.000000000006 -3096.76448338 21 0.7896 3.087572096500e+03 -9.743659427818e+03 2.369535082667e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7896 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9982 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 96 vectors produced by pass 0 Test12= 3.23D-14 1.00D-09 XBig12= 1.50D-01 1.18D-01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.23D-14 1.00D-09 XBig12= 1.98D-02 3.99D-02. 96 vectors produced by pass 2 Test12= 3.23D-14 1.00D-09 XBig12= 5.50D-04 4.03D-03. 96 vectors produced by pass 3 Test12= 3.23D-14 1.00D-09 XBig12= 8.64D-06 7.46D-04. 96 vectors produced by pass 4 Test12= 3.23D-14 1.00D-09 XBig12= 1.58D-07 8.28D-05. 96 vectors produced by pass 5 Test12= 3.23D-14 1.00D-09 XBig12= 1.45D-09 5.88D-06. 96 vectors produced by pass 6 Test12= 3.23D-14 1.00D-09 XBig12= 1.26D-11 4.76D-07. 51 vectors produced by pass 7 Test12= 3.23D-14 1.00D-09 XBig12= 9.40D-14 2.87D-08. 12 vectors produced by pass 8 Test12= 3.23D-14 1.00D-09 XBig12= 6.94D-16 2.51D-09. 2 vectors produced by pass 9 Test12= 3.23D-14 1.00D-09 XBig12= 3.29D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 737 with 102 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 267.262 1.192 178.437 13.263 2.289 129.310 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 N C H C H H C H H C H H H C H H H C H H H C C C C C C H H H H H Br 14 13 1 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 13 13 1 1 1 1 1 79 0.05691 -0.00001 0.00138 -0.00655 0.00116 0.00078 -0.00691 0.00102 0.00122 0.00074 0.00673 0.00021 0.00247 0.00913 0.00022 -0.00014 0.00001 0.01317 -0.00017 0.00003 -0.00018 0.03705 -0.00810 0.03736 -0.00497 0.54771 -0.00541 0.00134 0.00063 0.00133 0.00617 0.00611 0.89021 18.38904 -0.01158 6.15205 -7.36279 5.17469 3.48251 -7.77231 4.56807 5.46966 0.82774 30.06527 0.96046 11.03674 10.25845 0.98784 -0.61377 0.02342 14.81077 -0.75418 0.12748 -0.82120 41.65568 -9.10163 41.99785 -5.58495 615.72688 -6.07905 5.97590 2.82291 5.96111 27.56261 27.32521 1000.37197 6.56167 -0.00413 2.19520 -2.62723 1.84646 1.24265 -2.77335 1.63000 1.95171 0.29536 10.72804 0.34272 3.93818 3.66047 0.35248 -0.21901 0.00836 5.28485 -0.26911 0.04549 -0.29302 14.86378 -3.24769 14.98588 -1.99285 219.70666 -2.16915 2.13235 1.00729 2.12707 9.83502 9.75032 356.95760 6.13392 -0.00386 2.05210 -2.45596 1.72609 1.16164 -2.59256 1.52375 1.82448 0.27610 10.02869 0.32038 3.68146 3.42185 0.32951 -0.20473 0.00781 4.94034 -0.25157 0.04252 -0.27392 13.89484 -3.03598 14.00898 -1.86294 205.38438 -2.02775 1.99335 0.94162 1.98841 9.19390 9.11471 333.68817 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 0.320816 0.121037 0.002641 -0.001862 -0.001598 -0.001306 -0.001084 -0.000375 0.000775 -0.003297 0.000682 -0.001253 -0.001567 0.003936 -0.000252 0.000313 0.002495 0.002146 -0.000579 -0.000571 0.000407 0.018623 0.024960 0.021202 0.033876 0.617703 0.010370 -0.000442 0.000467 0.002680 -0.003046 -0.006502 -0.288991 -0.120354 -0.036725 0.006117 -0.003008 -0.002597 -0.002929 0.004393 0.000470 0.002272 -0.005922 -0.003044 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-0.0436 0.017 0.0266 -5.847 2.275 3.572 -2.086 0.812 1.275 -1.95 0.759 1.191 23 C 13 -0.0793 0.9964 -0.0312 -0.1448 0.0194 0.9893 0.9863 0.083 0.1427 -0.0274 0.0056 0.0219 -3.678 0.746 2.933 -1.313 0.266 1.046 -1.227 0.249 0.978 24 C 13 -0.1404 0.0182 0.9899 0.7086 0.7001 0.0876 -0.6915 0.7138 -0.1112 -0.0741 -0.0031 0.0772 -9.938 -0.416 10.353 -3.546 -0.148 3.694 -3.315 -0.139 3.454 25 C 13 -0.1583 0.9865 -0.0421 -0.1424 0.0194 0.9896 0.9771 0.1626 0.1374 -0.3911 -0.272 0.6631 -52.481 -36.498 88.979 -18.727 -13.023 31.75 -17.506 -12.174 29.68 26 C 13 -0.1407 0.0209 0.9898 0.8918 -0.4315 0.1359 0.43 0.9019 0.0421 -0.0741 -0.003 0.0771 -9.938 -0.408 10.346 -3.546 -0.146 3.692 -3.315 -0.136 3.451 27 C 13 0.8167 -0.5419 0.1983 -0.1992 0.0577 0.9783 0.5416 0.8384 0.0608 -0.0034 -0.0033 0.0068 -1.833 -1.771 3.604 -0.654 -0.632 1.286 -0.612 -0.591 1.202 28 H 1 -0.1367 0.02 0.9904 0.9758 0.1747 0.1312 -0.1704 0.9844 -0.0434 -0.0019 5.0E-4 0.0014 -0.999 0.259 0.741 -0.357 0.092 0.264 -0.333 0.086 0.247 29 H 1 0.6137 0.7835 0.0972 -0.1566 1.0E-4 0.9877 0.7739 -0.6213 0.1228 -0.0035 -0.0033 0.0068 -1.853 -1.772 3.626 -0.661 -0.632 1.294 -0.618 -0.591 1.209 30 H 1 -0.1404 0.0184 0.9899 0.8936 0.4329 0.1187 -0.4263 0.9013 -0.0772 -0.0079 -0.007 0.015 -4.234 -3.748 7.982 -1.511 -1.337 2.848 -1.412 -1.25 2.662 31 H 1 -0.1188 0.018 0.9928 0.985 -0.1239 0.1201 0.1252 0.9921 -0.003 -0.008 -0.0068 0.0148 -4.255 -3.642 7.897 -1.518 -1.299 2.818 -1.419 -1.215 2.634 32 H 1 3.63688141e+00 -3.30761066e-01 -7.79025637e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 7 6 1 6 1 1 6 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 6 6 6 6 6 1 1 1 1 1 35 -0.000000619 0.000000067 0.000000298 0.000000613 -0.000000053 -0.000001048 0.000000136 0.000000327 -0.000002114 0.000000166 -0.000002741 -0.000000434 0.000000162 -0.000001852 0.000000830 0.000000342 -0.000002034 -0.000001089 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-0.000000386 0.000004321 0.000001429 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) open 1 1 1 -3096.76432654092 -3096.76446365544 -0.000137114519 -3096.76450401639 -0.000040360949 -3096.76452091937 -0.000016902987 -3096.76454032250 -0.000019403129 -3096.76454574071 -0.000005418205 -3096.76454665995 -0.000000919243 -3096.76454676504 -0.000000105090 -3096.76454680418 -0.000000039141 -3096.76454682235 -0.000000018164 -3096.76454682649 -0.000000004144 -3096.76454682868 -0.000000002196 -3096.76454682955 -0.000000000866 -3096.76454682978 -0.000000000232 -3096.76454682985 -0.000000000063 -3096.76454682982 0.000000000025 -3096.76454683 16 0.7900 3.087554965716e+03 -9.746274345105e+03 2.370782799111e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7900 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.76449677997 -3096.76465759155 -0.000160811573 -3096.76470681839 -0.000049226847 -3096.76472774916 -0.000020930766 -3096.76475363936 -0.000025890203 -3096.76476158080 -0.000007941436 -3096.76476305589 -0.000001475094 -3096.76476319838 -0.000000142490 -3096.76476325162 -0.000000053239 -3096.76476327850 -0.000000026878 -3096.76476328483 -0.000000006336 -3096.76476328882 -0.000000003982 -3096.76476329002 -0.000000001208 -3096.76476329034 -0.000000000320 -3096.76476329040 -0.000000000055 -3096.76476329040 -0.000000000005 -3096.76476329 16 0.7894 3.087534395980e+03 -9.748641608564e+03 2.371900623746e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7894 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.76485934937 -3096.76504650402 -0.000187154646 -3096.76510498285 -0.000058478834 -3096.76513003744 -0.000025054585 -3096.76516291624 -0.000032878809 -3096.76517435095 -0.000011434709 -3096.76517659088 -0.000002239923 -3096.76517677432 -0.000000183441 -3096.76517684300 -0.000000068680 -3096.76517688047 -0.000000037470 -3096.76517689076 -0.000000010292 -3096.76517689701 -0.000000006255 -3096.76517689846 -0.000000001448 -3096.76517689886 -0.000000000395 -3096.76517689893 -0.000000000080 -3096.76517689895 -0.000000000017 -3096.76517690 16 0.7874 3.087510797483e+03 -9.750798768965e+03 2.372907406055e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7874 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.76546663164 -3096.76567405365 -0.000207422009 -3096.76573884267 -0.000064789021 -3096.76576662837 -0.000027785701 -3096.76580449469 -0.000037866316 -3096.76581967533 -0.000015180644 -3096.76582279693 -0.000003121601 -3096.76582301981 -0.000000222883 -3096.76582310335 -0.000000083540 -3096.76582315025 -0.000000046899 -3096.76582316514 -0.000000014885 -3096.76582317367 -0.000000008527 -3096.76582317537 -0.000000001707 -3096.76582317588 -0.000000000504 -3096.76582317599 -0.000000000109 -3096.76582317600 -0.000000000019 -3096.76582318 16 0.7840 3.087486563112e+03 -9.752813084553e+03 2.373838846630e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7840 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.76635075657 -3096.76656675127 -0.000215994699 -3096.76663358778 -0.000066836511 -3096.76666242400 -0.000028836223 -3096.76670259041 -0.000040166404 -3096.76672066952 -0.000018079111 -3096.76672442412 -0.000003754603 -3096.76672467205 -0.000000247926 -3096.76672476489 -0.000000092848 -3096.76672481727 -0.000000052375 -3096.76672483597 -0.000000018705 -3096.76672484640 -0.000000010423 -3096.76672484837 -0.000000001970 -3096.76672484891 -0.000000000541 -3096.76672484901 -0.000000000096 -3096.76672484902 -0.000000000016 -3096.76672485 16 0.7794 3.087464855479e+03 -9.754722381354e+03 2.374717178007e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7794 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.76751323819 -3096.76773093159 -0.000217693400 -3096.76779628679 -0.000065355194 -3096.76782499479 -0.000028708002 -3096.76786430774 -0.000039312951 -3096.76788323577 -0.000018928029 -3096.76788705908 -0.000003823307 -3096.76788730531 -0.000000246237 -3096.76788739715 -0.000000091839 -3096.76788745015 -0.000000052994 -3096.76788747124 -0.000000021090 -3096.76788748262 -0.000000011388 -3096.76788748469 -0.000000002070 -3096.76788748521 -0.000000000519 -3096.76788748529 -0.000000000075 -3096.76788748528 0.000000000006 -3096.76788749 16 0.7743 3.087447966206e+03 -9.756544989392e+03 2.375554577453e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7743 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.76893197922 -3096.76914338644 -0.000211407221 -3096.76920268919 -0.000059302749 -3096.76922976965 -0.000027080459 -3096.76926402733 -0.000034257681 -3096.76928081569 -0.000016788363 -3096.76928415982 -0.000003344131 -3096.76928437533 -0.000000215501 -3096.76928445505 -0.000000079722 -3096.76928450272 -0.000000047670 -3096.76928452342 -0.000000020704 -3096.76928453395 -0.000000010533 -3096.76928453585 -0.000000001891 -3096.76928453626 -0.000000000416 -3096.76928453629 -0.000000000030 -3096.76928453630 -0.000000000013 -3096.76928454 16 0.7693 3.087437673643e+03 -9.758316923943e+03 2.376371647818e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7693 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77054522008 -3096.77074144297 -0.000196222895 -3096.77079125942 -0.000049816445 -3096.77081571527 -0.000024455853 -3096.77084264040 -0.000026925132 -3096.77085556634 -0.000012925935 -3096.77085818623 -0.000002619898 -3096.77085835811 -0.000000171876 -3096.77085842068 -0.000000062566 -3096.77085845898 -0.000000038303 -3096.77085847659 -0.000000017614 -3096.77085848490 -0.000000008310 -3096.77085848653 -0.000000001631 -3096.77085848681 -0.000000000280 -3096.77085848683 -0.000000000014 -3096.77085848683 -0.000000000001 -3096.77085849 16 0.7652 3.087435201757e+03 -9.760088831982e+03 2.377194959463e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7652 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77226780280 -3096.77244808338 -0.000180280581 -3096.77248882542 -0.000040742044 -3096.77250988232 -0.000021056895 -3096.77253094440 -0.000021062085 -3096.77254025464 -0.000009310243 -3096.77254221717 -0.000001962529 -3096.77254234973 -0.000000132558 -3096.77254239703 -0.000000047298 -3096.77254242588 -0.000000028853 -3096.77254243990 -0.000000014018 -3096.77254244589 -0.000000005989 -3096.77254244722 -0.000000001333 -3096.77254244739 -0.000000000168 -3096.77254244744 -0.000000000050 -3096.77254245 15 0.7620 3.087440298420e+03 -9.761887047875e+03 2.378037236593e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7620 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77402789787 -3096.77419570519 -0.000167807323 -3096.77422916943 -0.000033464236 -3096.77424671819 -0.000017548764 -3096.77426385803 -0.000017139841 -3096.77427041032 -0.000006552288 -3096.77427186617 -0.000001455853 -3096.77427196805 -0.000000101882 -3096.77427200332 -0.000000035262 -3096.77427202445 -0.000000021138 -3096.77427203520 -0.000000010743 -3096.77427203946 -0.000000004264 -3096.77427204053 -0.000000001066 -3096.77427204066 -0.000000000138 -3096.77427204065 0.000000000010 -3096.77427204 15 0.7596 3.087451847183e+03 -9.763709345688e+03 2.378896217651e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7596 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77576750552 -3096.77592536260 -0.000157857088 -3096.77595309741 -0.000027734801 -3096.77596787961 -0.000014782199 -3096.77598200874 -0.000014129131 -3096.77598655086 -0.000004542122 -3096.77598762440 -0.000001073538 -3096.77598770279 -0.000000078395 -3096.77598772869 -0.000000025899 -3096.77598774380 -0.000000015105 -3096.77598775182 -0.000000008028 -3096.77598775492 -0.000000003094 -3096.77598775574 -0.000000000826 -3096.77598775585 -0.000000000111 -3096.77598775588 -0.000000000026 -3096.77598776 15 0.7579 3.087468914547e+03 -9.765539081840e+03 2.379762468894e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7579 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77743181833 -3096.77758170124 -0.000149882912 -3096.77760493387 -0.000023232628 -3096.77762137131 -0.000016437447 -3096.77762935885 -0.000007987534 -3096.77763247697 -0.000003118119 -3096.77763326555 -0.000000788583 -3096.77763332560 -0.000000060045 -3096.77763334429 -0.000000018694 -3096.77763335504 -0.000000010751 -3096.77763336079 -0.000000005748 -3096.77763336315 -0.000000002359 -3096.77763336378 -0.000000000635 -3096.77763336386 -0.000000000083 -3096.77763336388 -0.000000000017 -3096.77763336 15 0.7567 3.087490640155e+03 -9.767354670484e+03 2.380624435460e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7567 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.77896904162 -3096.77911145597 -0.000142414356 -3096.77913093605 -0.000019480073 -3096.77914593394 -0.000014997892 -3096.77915174746 -0.000005813520 -3096.77915386654 -0.000002119074 -3096.77915444152 -0.000000574988 -3096.77915448717 -0.000000045651 -3096.77915450058 -0.000000013405 -3096.77915450809 -0.000000007509 -3096.77915451215 -0.000000004063 -3096.77915451393 -0.000000001779 -3096.77915451441 -0.000000000484 -3096.77915451448 -0.000000000062 -3096.77915451447 0.000000000005 -3096.77915451 15 0.7558 3.087516259653e+03 -9.769142876044e+03 2.381475319252e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7558 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.78033044799 -3096.78046648913 -0.000136041144 -3096.78048288516 -0.000016396032 -3096.78049659835 -0.000013713190 -3096.78050081339 -0.000004215040 -3096.78050225037 -0.000001436980 -3096.78050267076 -0.000000420393 -3096.78050270585 -0.000000035090 -3096.78050271562 -0.000000009767 -3096.78050272084 -0.000000005215 -3096.78050272365 -0.000000002812 -3096.78050272503 -0.000000001387 -3096.78050272539 -0.000000000359 -3096.78050272546 -0.000000000062 -3096.78050272542 0.000000000036 -3096.78050273 15 0.7552 3.087545237922e+03 -9.770884365727e+03 2.382305238643e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7552 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.78147393533 -3096.78160698342 -0.000133048097 -3096.78162111838 -0.000014134951 -3096.78163377921 -0.000012660835 -3096.78163689361 -0.000003114400 -3096.78163788237 -0.000000988763 -3096.78163819469 -0.000000312317 -3096.78163822231 -0.000000027624 -3096.78163822941 -0.000000007094 -3096.78163823317 -0.000000003762 -3096.78163823510 -0.000000001929 -3096.78163823617 -0.000000001074 -3096.78163823644 -0.000000000271 -3096.78163823645 -0.000000000010 -3096.78163823648 -0.000000000024 -3096.78163824 15 0.7548 3.087576849254e+03 -9.772523878436e+03 2.383086073050e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7548 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.78236843050 -3096.78250269957 -0.000134269064 -3096.78251528241 -0.000012582847 -3096.78252704551 -0.000011763100 -3096.78252941678 -0.000002371269 -3096.78253010907 -0.000000692291 -3096.78253034453 -0.000000235459 -3096.78253036664 -0.000000022103 -3096.78253037193 -0.000000005289 -3096.78253037461 -0.000000002686 -3096.78253037599 -0.000000001374 -3096.78253037676 -0.000000000778 -3096.78253037699 -0.000000000223 -3096.78253037702 -0.000000000033 -3096.78253037701 0.000000000011 -3096.78253038 15 0.7546 3.087609985701e+03 -9.773952684518e+03 2.383763334158e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.78299574147 -3096.78313807867 -0.000142337202 -3096.78314973067 -0.000011652004 -3096.78316049374 -0.000010763072 -3096.78316233219 -0.000001838451 -3096.78316281625 -0.000000484058 -3096.78316299471 -0.000000178457 -3096.78316301246 -0.000000017755 -3096.78316301649 -0.000000004023 -3096.78316301845 -0.000000001964 -3096.78316301941 -0.000000000958 -3096.78316302001 -0.000000000597 -3096.78316302017 -0.000000000165 -3096.78316302019 -0.000000000017 -3096.78316302020 -0.000000000013 -3096.78316302 15 0.7544 3.087642867358e+03 -9.774938474583e+03 2.384221452381e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7544 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.78336667456 -3096.78352912170 -0.000162447134 -3096.78354060684 -0.000011485146 -3096.78354928876 -0.000008681922 -3096.78355064318 -0.000001354413 -3096.78355095422 -0.000000311044 -3096.78355108233 -0.000000128111 -3096.78355109561 -0.000000013277 -3096.78355109862 -0.000000003015 -3096.78355109998 -0.000000001359 -3096.78355110062 -0.000000000641 -3096.78355110105 -0.000000000428 -3096.78355110119 -0.000000000135 -3096.78355110119 -0.000000000005 -3096.78355110 14 0.7542 3.087670435409e+03 -9.774961092617e+03 2.384202861910e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7542 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.78355177317 -3096.78355308399 -0.000001310820 -3096.78355315869 -0.000000074708 -3096.78355317248 -0.000000013783 -3096.78355317427 -0.000000001791 -3096.78355317451 -0.000000000246 -3096.78355317461 -0.000000000093 -3096.78355317460 0.000000000005 -3096.78355317461 -0.000000000004 -3096.78355317 9 0.7542 3.087670596917e+03 -9.774797329588e+03 2.384120481740e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7542 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.78352198002 -3096.78376526067 -0.000243280651 -3096.78378143294 -0.000016172276 -3096.78378401216 -0.000002579218 -3096.78378477192 -0.000000759757 -3096.78378489062 -0.000000118702 -3096.78378494537 -0.000000054747 -3096.78378495256 -0.000000007197 -3096.78378495384 -0.000000001281 -3096.78378495438 -0.000000000537 -3096.78378495467 -0.000000000285 -3096.78378495481 -0.000000000148 -3096.78378495488 -0.000000000066 -3096.78378495489 -0.000000000005 -3096.78378495 14 0.7542 3.087678184270e+03 -9.773137205584e+03 2.383277051507e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7542 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.78377145961 -3096.78378968220 -0.000018222594 -3096.78379062960 -0.000000947397 -3096.78379099502 -0.000000365423 -3096.78379102382 -0.000000028791 -3096.78379102924 -0.000000005427 -3096.78379103004 -0.000000000800 -3096.78379103028 -0.000000000235 -3096.78379103035 -0.000000000068 -3096.78379103037 -0.000000000019 -3096.78379103037 -0.000000000007 -3096.78379103 11 0.7542 3.087683030516e+03 -9.773168076503e+03 2.383284829024e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7542 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.78377730560 -3096.78378873106 -0.000011425456 -3096.78378930210 -0.000000571044 -3096.78378970011 -0.000000398006 -3096.78378972479 -0.000000024678 -3096.78378973014 -0.000000005354 -3096.78378973125 -0.000000001112 -3096.78378973159 -0.000000000334 -3096.78378973164 -0.000000000047 -3096.78378973166 -0.000000000020 -3096.78378973166 -0.000000000004 -3096.78378973 11 0.7542 3.087679777920e+03 -9.772837106441e+03 2.383126722981e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7542 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.78377751484 -3096.78378985376 -0.000012338928 -3096.78379045099 -0.000000597221 -3096.78379085800 -0.000000407016 -3096.78379088257 -0.000000024565 -3096.78379088761 -0.000000005040 -3096.78379088861 -0.000000001007 -3096.78379088896 -0.000000000346 -3096.78379088903 -0.000000000069 -3096.78379088903 -0.000000000003 -3096.78379088905 -0.000000000014 -3096.78379089 11 0.7542 3.087681655647e+03 -9.773084696102e+03 2.383243548052e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7542 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.78377195001 -3096.78378663334 -0.000014683335 -3096.78378735782 -0.000000724476 -3096.78378786990 -0.000000512084 -3096.78378790231 -0.000000032405 -3096.78378790919 -0.000000006880 -3096.78378791069 -0.000000001502 -3096.78378791118 -0.000000000490 -3096.78378791126 -0.000000000074 -3096.78378791126 -0.000000000005 -3096.78378791128 -0.000000000015 -3096.78378791130 -0.000000000020 -3096.78378791 12 0.7542 3.087679775889e+03 -9.772787955642e+03 2.383103012375e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7542 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.78377211801 -3096.78378823418 -0.000016116168 -3096.78378901431 -0.000000780134 -3096.78378957990 -0.000000565588 -3096.78378961375 -0.000000033850 -3096.78378962092 -0.000000007164 -3096.78378962247 -0.000000001552 -3096.78378962296 -0.000000000495 -3096.78378962306 -0.000000000102 -3096.78378962309 -0.000000000027 -3096.78378962309 0.000000000002 -3096.78378962312 -0.000000000028 -3096.78378962 12 0.7542 3.087681361107e+03 -9.773096310671e+03 2.383249119681e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7542 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.78376573138 -3096.78378431366 -0.000018582277 -3096.78378522377 -0.000000910113 -3096.78378587553 -0.000000651758 -3096.78378591641 -0.000000040883 -3096.78378592511 -0.000000008695 -3096.78378592706 -0.000000001956 -3096.78378592769 -0.000000000627 -3096.78378592777 -0.000000000084 -3096.78378592782 -0.000000000040 -3096.78378592783 -0.000000000015 -3096.78378592784 -0.000000000009 -3096.78378593 12 0.7542 3.087679746236e+03 -9.772773725090e+03 2.383096552393e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7542 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.78376706841 -3096.78378682583 -0.000019757420 -3096.78378778458 -0.000000958751 -3096.78378848512 -0.000000700538 -3096.78378852739 -0.000000042273 -3096.78378853643 -0.000000009033 -3096.78378853843 -0.000000002007 -3096.78378853908 -0.000000000643 -3096.78378853915 -0.000000000077 -3096.78378853918 -0.000000000028 -3096.78378853919 -0.000000000012 -3096.78378853921 -0.000000000019 -3096.78378854 12 0.7542 3.087681272101e+03 -9.773115027906e+03 2.383258247326e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7542 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.78376108771 -3096.78378260547 -0.000021517760 -3096.78378365565 -0.000001050175 -3096.78378441330 -0.000000757656 -3096.78378446054 -0.000000047239 -3096.78378447065 -0.000000010103 -3096.78378447294 -0.000000002298 -3096.78378447368 -0.000000000733 -3096.78378447379 -0.000000000112 -3096.78378447382 -0.000000000029 -3096.78378447381 0.000000000004 -3096.78378447382 -0.000000000008 -3096.78378447 12 0.7542 3.087679738559e+03 -9.772769644610e+03 2.383094922918e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7542 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.78376364254 -3096.78378589402 -0.000022251471 -3096.78378697492 -0.000001080909 -3096.78378776584 -0.000000790920 -3096.78378781383 -0.000000047989 -3096.78378782408 -0.000000010249 -3096.78378782639 -0.000000002303 -3096.78378782714 -0.000000000750 -3096.78378782725 -0.000000000110 -3096.78378782727 -0.000000000022 -3096.78378782728 -0.000000000010 -3096.78378782730 -0.000000000024 -3096.78378782728 0.000000000024 -3096.78378783 13 0.7542 3.087681234267e+03 -9.773128581389e+03 2.383264876477e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7542 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.78375829560 -3096.78378158266 -0.000023287057 -3096.78378271712 -0.000001134463 -3096.78378353919 -0.000000822064 -3096.78378359028 -0.000000051095 -3096.78378360125 -0.000000010969 -3096.78378360374 -0.000000002487 -3096.78378360454 -0.000000000806 -3096.78378360466 -0.000000000115 -3096.78378360472 -0.000000000061 -3096.78378360473 -0.000000000010 -3096.78378360473 0.000000000003 -3096.78378360472 0.000000000006 -3096.78378360 13 0.7542 3.087679749986e+03 -9.772768993213e+03 2.383094819607e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7542 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.78376168956 -3096.78378536743 -0.000023677874 -3096.78378651819 -0.000001150756 -3096.78378736040 -0.000000842212 -3096.78378741165 -0.000000051250 -3096.78378742265 -0.000000011007 -3096.78378742514 -0.000000002484 -3096.78378742591 -0.000000000772 -3096.78378742604 -0.000000000126 -3096.78378742607 -0.000000000036 -3096.78378742607 -0.000000000001 -3096.78378742610 -0.000000000025 -3096.78378742611 -0.000000000010 -3096.78378743 13 0.7542 3.087681215692e+03 -9.773136523501e+03 2.383268768416e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7542 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.78375681971 -3096.78378104193 -0.000024222225 -3096.78378222089 -0.000001178953 -3096.78378307735 -0.000000856460 -3096.78378313046 -0.000000053110 -3096.78378314192 -0.000000011462 -3096.78378314450 -0.000000002583 -3096.78378314535 -0.000000000851 -3096.78378314549 -0.000000000142 -3096.78378314551 -0.000000000019 -3096.78378314557 -0.000000000062 -3096.78378314555 0.000000000025 -3096.78378314557 -0.000000000018 -3096.78378315 13 0.7542 3.087679763315e+03 -9.772769217333e+03 2.383095040958e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7542 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.78376068539 -3096.78378509696 -0.000024411576 -3096.78378628362 -0.000001186653 -3096.78378715214 -0.000000868524 -3096.78378720507 -0.000000052930 -3096.78378721644 -0.000000011365 -3096.78378721899 -0.000000002555 -3096.78378721981 -0.000000000822 -3096.78378721994 -0.000000000130 -3096.78378721998 -0.000000000037 -3096.78378722000 -0.000000000020 -3096.78378722000 0.000000000000 -3096.78378722001 -0.000000000010 -3096.78378722 13 0.7541 3.087681206263e+03 -9.773140701193e+03 2.383270817755e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7541 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.78375609329 -3096.78378077536 -0.000024682073 -3096.78378197617 -0.000001200806 -3096.78378284966 -0.000000873499 -3096.78378290378 -0.000000054112 -3096.78378291547 -0.000000011694 -3096.78378291812 -0.000000002647 -3096.78378291898 -0.000000000868 -3096.78378291914 -0.000000000154 -3096.78378291917 -0.000000000029 -3096.78378291918 -0.000000000011 -3096.78378291919 -0.000000000009 -3096.78378291920 -0.000000000011 -3096.78378292 13 0.7542 3.087679772939e+03 -9.772769504288e+03 2.383095235825e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7542 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.78376019778 -3096.78378496537 -0.000024767587 -3096.78378616945 -0.000001204085 -3096.78378705068 -0.000000881234 -3096.78378710442 -0.000000053738 -3096.78378711595 -0.000000011530 -3096.78378711856 -0.000000002609 -3096.78378711941 -0.000000000850 -3096.78378711956 -0.000000000151 -3096.78378711957 -0.000000000007 -3096.78378711961 -0.000000000037 -3096.78378711962 -0.000000000009 -3096.78378711962 -0.000000000001 -3096.78378712 13 0.7541 3.087681201518e+03 -9.773142767597e+03 2.383271832048e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7541 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.78375574864 -3096.78378064864 -0.000024900000 -3096.78378185979 -0.000001211156 -3096.78378274144 -0.000000881650 -3096.78378279607 -0.000000054624 -3096.78378280784 -0.000000011775 -3096.78378281054 -0.000000002697 -3096.78378281139 -0.000000000855 -3096.78378281153 -0.000000000135 -3096.78378281159 -0.000000000060 -3096.78378281159 -0.000000000005 -3096.78378281160 -0.000000000013 -3096.78378281161 -0.000000000006 -3096.78378281 13 0.7542 3.087679778548e+03 -9.772769692490e+03 2.383095353612e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7542 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.78375996790 -3096.78378490315 -0.000024935244 -3096.78378611543 -0.000001212278 -3096.78378700265 -0.000000887222 -3096.78378705678 -0.000000054136 -3096.78378706842 -0.000000011633 -3096.78378707106 -0.000000002638 -3096.78378707190 -0.000000000840 -3096.78378707204 -0.000000000142 -3096.78378707207 -0.000000000032 -3096.78378707208 -0.000000000013 -3096.78378707208 0.000000000000 -3096.78378707210 -0.000000000014 -3096.78378707 13 0.7541 3.087681199177e+03 -9.773143755120e+03 2.383272316949e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7541 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.78375558798 -3096.78378058950 -0.000025001518 -3096.78378180546 -0.000001215961 -3096.78378269091 -0.000000885450 -3096.78378274574 -0.000000054831 -3096.78378275758 -0.000000011839 -3096.78378276027 -0.000000002692 -3096.78378276117 -0.000000000891 -3096.78378276131 -0.000000000140 -3096.78378276134 -0.000000000032 -3096.78378276135 -0.000000000016 -3096.78378276137 -0.000000000015 -3096.78378276135 0.000000000015 -3096.78378276 13 0.7542 3.087679781484e+03 -9.772769794763e+03 2.383095415595e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7542 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -3096.78375986102 -3096.78378487413 -0.000025013112 -3096.78378609026 -0.000001216126 -3096.78378698026 -0.000000890002 -3096.78378703457 -0.000000054312 -3096.78378704624 -0.000000011668 -3096.78378704888 -0.000000002639 -3096.78378704973 -0.000000000850 -3096.78378704986 -0.000000000132 -3096.78378704990 -0.000000000034 -3096.78378704990 -0.000000000007 -3096.78378704993 -0.000000000028 -3096.78378704992 0.000000000006 -3096.78378705 13 0.7541 3.087681198046e+03 -9.773144218396e+03 2.383272544477e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145507977 LenY= 3145401911 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7541 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) -14.50365 -10.38001 -10.34355 -10.34227 -10.31022 -10.30992 -10.30386 -10.30384 -10.30004 -10.30001 -10.29946 -10.29832 -10.29671 -8.75572 -6.57835 -6.56922 -6.56919 -2.68233 -2.67980 -2.67977 -2.67250 -2.67250 -1.08154 -0.94852 -0.88671 -0.87544 -0.83603 -0.83520 -0.82215 -0.79608 -0.75193 -0.73478 -0.68880 -0.67581 -0.65298 -0.61533 -0.60050 -0.59242 -0.55451 -0.53563 -0.53440 -0.53004 -0.52435 -0.51103 -0.50528 -0.49422 -0.48277 -0.47923 -0.47178 -0.46510 -0.46085 -0.44982 -0.43696 -0.43558 -0.42640 -0.41154 -0.36648 -0.35022 -0.33465 -0.33159 -0.31753 -0.21922 0.03153 0.06095 0.06492 0.12593 0.14908 0.15770 0.15870 0.16628 0.18463 0.18872 0.19555 0.20018 0.20829 0.21152 0.21358 0.22529 0.22734 0.23300 0.23604 0.23902 0.24153 0.25226 0.26045 0.27034 0.27434 0.29264 0.32718 0.35375 0.35726 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1.88930 1.90262 1.91641 1.91927 1.93232 1.93410 1.93948 1.95050 1.96633 1.97486 1.99141 2.00512 2.01077 2.02543 2.03714 2.04528 2.05905 2.06573 2.07209 2.08303 2.09960 2.10911 2.16148 2.17067 2.17348 2.20946 2.22568 2.23300 2.24391 2.25703 2.29223 2.32213 2.35916 2.36745 2.38946 2.39101 2.39537 2.41125 2.41729 2.42895 2.43627 2.43794 2.45908 2.49845 2.51269 2.55917 2.58432 2.60610 2.61312 2.61730 2.64856 2.65850 2.67584 2.70424 2.70584 2.73711 2.75104 2.77418 2.80375 2.81249 2.81470 2.86883 2.91348 2.92260 2.94274 2.94959 2.96454 2.97814 2.99643 3.01149 3.02067 3.04076 3.05415 3.07150 3.08615 3.10591 3.13450 3.15687 3.19934 3.28531 3.30179 3.40676 3.57921 3.60270 3.66579 3.67551 3.72308 3.92994 -483.00730 -62.58761 -56.39500 -56.39227 -56.39226 -14.50026 -10.37863 -10.34372 -10.34243 -10.31026 -10.30308 -10.30305 -10.30053 -10.30045 -10.29993 -10.29859 -10.29817 -10.29647 -8.75540 -6.57852 -6.56886 -6.56883 -2.68214 -2.67974 -2.67971 -2.67210 -2.67210 -1.07478 -0.94337 -0.88369 -0.87440 -0.83415 -0.82687 -0.82000 -0.79378 -0.74991 -0.73376 -0.68612 -0.66724 -0.64932 -0.61288 -0.59497 -0.58900 -0.54836 -0.53415 -0.52893 -0.52532 -0.52221 -0.50839 -0.50299 -0.49266 -0.48136 -0.47752 -0.46454 -0.46125 -0.45779 -0.44867 -0.43661 -0.43491 -0.42255 -0.39651 -0.34638 -0.33807 -0.33258 -0.33132 -0.31297 0.00213 0.06000 0.07459 0.08442 0.12619 0.14988 0.15872 0.16071 0.16797 0.18522 0.18926 0.19600 0.20079 0.20887 0.21276 0.21457 0.22566 0.22866 0.23379 0.23925 0.24128 0.24353 0.25281 0.26124 0.27145 0.27490 0.29417 0.32873 0.35688 0.36014 0.36564 0.37269 0.38585 0.40277 0.43319 0.44593 0.47493 0.48128 0.48600 0.49462 0.49686 0.50308 0.50383 0.51178 0.53265 0.54061 0.54887 0.55270 0.56147 0.56286 0.56858 0.57891 0.59966 0.60495 0.61547 0.62018 0.62403 0.64658 0.65240 0.66233 0.67328 0.67789 0.67890 0.69534 0.69737 0.70403 0.71365 0.71614 0.72315 0.73029 0.73851 0.74078 0.74732 0.75253 0.75661 0.75975 0.76012 0.76575 0.76728 0.77035 0.77359 0.77873 0.78853 0.79103 0.80040 0.81062 0.81624 0.81842 0.82329 0.82537 0.83250 0.83863 0.84803 0.85630 0.87494 0.88401 0.89108 0.90956 0.91909 0.95150 0.97140 0.98297 1.02018 1.04726 1.06427 1.08301 1.10231 1.15144 1.16744 1.16940 1.22152 1.22635 1.25773 1.26506 1.30819 1.32914 1.33788 1.35592 1.35878 1.36245 1.38004 1.39316 1.40018 1.41635 1.44021 1.45995 1.51706 1.53084 1.54436 1.55437 1.55961 1.60647 1.61632 1.62268 1.63769 1.73917 1.74752 1.75313 1.75980 1.79800 1.80503 1.82615 1.82760 1.83072 1.83577 1.83950 1.84379 1.84588 1.85026 1.85524 1.86954 1.87199 1.87459 1.87838 1.88293 1.89008 1.90341 1.91801 1.93405 1.93492 1.93565 1.94364 1.95246 1.96717 1.97579 1.99242 2.00627 2.01777 2.02846 2.03825 2.04604 2.06021 2.06654 2.07284 2.08400 2.10130 2.12210 2.16352 2.17349 2.17567 2.21216 2.22653 2.24009 2.24706 2.26352 2.29420 2.32297 2.36735 2.36862 2.39051 2.39317 2.40170 2.41908 2.42144 2.43672 2.43875 2.43891 2.46000 2.49969 2.51378 2.56197 2.58498 2.60752 2.61609 2.61863 2.64929 2.65992 2.67728 2.70803 2.71141 2.74278 2.75529 2.77700 2.80582 2.81338 2.81508 2.87029 2.91454 2.93959 2.94380 2.95121 2.96829 2.98237 2.99770 3.01185 3.02147 3.04142 3.05608 3.07316 3.08861 3.11151 3.13482 3.15768 3.20250 3.29020 3.30464 3.40921 3.58004 3.60351 3.66625 3.67921 3.72384 3.93241 1.44951726e-01 -4.40075242e-01 -3.54614171e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.2440 -0.8407 -0.1980 9.2843 -75.3029 -90.8138 -96.6770 -0.7556 1.1321 -0.1867 12.2950 -3.2159 -9.0791 -0.7556 1.1321 -0.1867 70.8065 10.3084 10.0296 8.5566 -3.2941 -9.9865 43.3809 7.8290 3.5030 0.1176 -5671.5110 -803.0429 -641.3482 -48.9376 37.8226 -14.8500 16.2329 -23.3776 19.6364 -1066.3885 -1148.8002 -252.2262 0.8654 8.8019 0.9958