Gaussian 09 30-Jan-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP SP #p b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024) 292.0633 1 1 AuxInfo=1/0/N:14,24,4,18,20,3,8,22,13,1,2,11,7,40;30,28;36,34/E:(1,2);;/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3;;/rA:40nC3C3C3C3HHC3CHHCHC3CHHHC3HC3HC3HCHHHOHCHHHOHCHHHBr/rB:s1;s2;;s3;s4;s2;s1;s8;s8;s7s8;s11;s11;s13;s14;s14;s14;s3s4;s18;s1s4;s20;s7;s22;s13;s24;s24;s24;;s28;s28;s30;s30;s30;;s34;s34;s36;s36;s36;s22;/rC:.4317,1.1386,-.9773;1.525,.6846,-.2218;2.3587,1.5954,.4398;.9878,3.4092,-.4196;3.1987,1.2512,1.0358;.7834,4.4738,-.4861;1.5724,-.7836,-.2477;-.3192,-.001,-1.6163;-.1617,-.0354,-2.6991;-1.3972,.0838,-1.4556;.3233,-1.2888,-.9589;.5759,-2.0138,-1.7398;-.7079,-1.9234,-.0752;-.7586,-1.6887,1.3037;.1807,-1.4298,1.7938;-1.3518,-.5884,1.3414;-1.4257,-2.3274,1.884;2.0825,2.9582,.3335;2.7163,3.6765,.8448;.1552,2.5008,-1.0792;-.6971,2.8447,-1.6568;2.5394,-1.5566,.2608;3.4296,-1.177,.7469;-1.7568,-2.7292,-.7503;-1.3413,-3.7452,-.8489;-2.6734,-2.8037,-.1604;-1.9712,-2.3752,-1.7628;-1.9874,.6743,1.686;-2.3143,1.1082,.8468;-1.0669,1.5534,2.3616;-1.5924,2.4647,2.6633;-.719,1.0278,3.2528;-.2139,1.8098,1.7268;-2.9403,1.711,-.5856;-3.0358,2.6763,-.5359;-4.2213,1.1273,-.8881;-4.9538,1.335,-.1002;-4.5959,1.4939,-1.8492;-4.0591,.0495,-.9545;2.4679,-3.4674,.2129; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29588.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldis 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,72=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 single point 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 12 12 12 12 1 1 12 12 1 1 12 1 12 12 1 1 1 12 1 12 1 12 1 12 1 1 1 16 1 12 1 1 1 16 1 12 1 1 1 79 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 78.9183361 0 0 0 0 1 1 0 0 1 1 0 1 0 0 1 1 1 0 1 0 1 0 1 0 1 1 1 0 1 0 1 1 1 0 1 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 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. (5D, 7F) 1 2 3 4 7 8 11 13 14 18 20 22 24 30 36 5 6 9 10 12 15 16 17 19 21 23 25 26 27 29 31 32 33 35 37 38 39 28 34 6-311+G(d,p) 40 LANL2DZ D 1 1.0 4.2800000000e-01 1.0000000000e+00 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 8 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 8 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 35 7 F and up 1 2 2 2 213.6143969 41.0585380 8.7086530 2.6074661 -28.00000000 -134.92688520 -41.92719130 -5.93364200 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 54.1980682 32.9053558 13.6744890 3.0341152 3.00000000 27.34306420 118.80288470 43.43548760 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 54.2563340 26.0095593 28.2012995 9.4341061 2.5321764 5.00000000 25.05042520 92.61574630 95.82490160 26.26849830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 87.6328721 61.7373377 32.4385104 8.7537199 1.6633189 3.00000000 22.55335570 178.12419880 76.99241620 9.48182700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 40 40 40 1.00e+00 60 F Grimme-D3 -0.0483067751 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.0633 AuxInfo=1/0/N:14,24,4,18,20,3,8,22,13,1,2,11,7,40;30,28;36,34/E:(1,2);;/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3;;/rA:40nC3C3C3C3HHC3CHHCHC3CHHHC3HC3HC3HCHHHOHCHHHOHCHHHBr/rB:s1;s2;;s3;s4;s2;s1;s8;s8;s7s8;s11;s11;s13;s14;s14;s14;s3s4;s18;s1s4;s20;s7;s22;s13;s24;s24;s24;;s28;s28;s30;s30;s30;;s34;s34;s36;s36;s36;s22;/rC:.4317,1.1386,-.9773;1.525,.6846,-.2218;2.3587,1.5954,.4398;.9878,3.4092,-.4196;3.1987,1.2512,1.0358;.7834,4.4738,-.4861;1.5724,-.7836,-.2476;-.3192,-.001,-1.6163;-.1617,-.0354,-2.6991;-1.3972,.0838,-1.4556;.3233,-1.2888,-.9589;.5759,-2.0138,-1.7398;-.7079,-1.9234,-.0752;-.7586,-1.6887,1.3037;.1806,-1.4298,1.7938;-1.3518,-.5883,1.3414;-1.4257,-2.3274,1.884;2.0825,2.9582,.3335;2.7163,3.6765,.8448;.1552,2.5008,-1.0792;-.6971,2.8447,-1.6568;2.5394,-1.5566,.2608;3.4296,-1.177,.7469;-1.7568,-2.7292,-.7503;-1.3412,-3.7452,-.8489;-2.6734,-2.8037,-.1604;-1.9712,-2.3752,-1.7628;-1.9874,.6743,1.686;-2.3143,1.1082,.8468;-1.0669,1.5534,2.3616;-1.5924,2.4647,2.6633;-.719,1.0278,3.2528;-.2139,1.8098,1.7268;-2.9403,1.711,-.5856;-3.0358,2.6763,-.5359;-4.2213,1.1273,-.888;-4.9538,1.335,-.1002;-4.5958,1.4939,-1.8492;-4.0591,.0495,-.9545;2.4679,-3.4674,.2129; 0.000000 1.404297 0.000000 2.435169 1.400810 0.000000 2.403302 2.784067 2.430646 0.000000 3.423628 2.168828 1.085921 3.415166 0.000000 3.389445 3.870075 3.409433 1.086056 4.305233 0.000000 2.351296 1.469248 2.598146 4.236890 2.903832 5.321634 0.000000 1.506977 2.411598 3.734609 3.843168 4.580092 4.745192 2.462549 0.000000 2.166819 3.082246 4.343340 4.287552 5.186202 5.111135 3.094608 1.094760 0.000000 2.164862 3.228394 4.470400 4.221415 5.356510 4.996758 3.321181 1.093191 1.757044 0.000000 2.429885 2.425199 3.797018 4.775298 4.324084 5.800205 1.523582 1.582241 2.198751 2.256277 0.000000 3.246568 3.238312 4.577688 5.596624 5.024219 6.610923 2.175520 2.206401 2.319183 2.893786 1.095128 0.000000 3.389463 3.436439 4.695844 5.606295 5.154972 6.581536 2.555146 2.494316 3.278356 2.531610 1.499021 2.104078 0.000000 3.822800 3.629710 4.609659 5.657591 4.937095 6.599808 2.942715 3.401167 4.371765 3.341119 2.539659 3.339071 1.399676 0.000000 3.786722 3.215745 3.965969 5.382097 4.107419 6.357206 2.553848 3.731024 4.716794 3.916546 2.760014 3.603262 2.127566 1.090633 0.000000 3.397056 3.512830 4.398754 4.955322 4.917721 5.790001 3.333788 3.187377 4.248316 2.876997 2.930526 3.904071 2.050296 1.250601 1.805850 0.000000 4.863229 4.713150 5.638766 6.636304 5.908552 7.533530 3.989516 4.346159 5.277931 4.119182 3.495745 4.151735 2.125379 1.090769 1.842352 1.823238 0.000000 2.784558 2.405834 1.394573 1.403160 2.157088 2.157865 3.820827 4.280926 4.816043 4.855015 4.775058 5.593643 5.637608 5.532292 5.000382 5.038607 6.530597 0.000000 3.870400 3.392342 2.150093 2.158205 2.480175 2.478526 4.732256 5.366116 5.883892 5.926258 5.799418 6.606125 6.627972 6.408636 5.779650 5.914770 7.367689 1.085899 0.000000 1.393677 2.431003 2.825348 1.397693 3.911201 2.153877 3.672505 2.602387 3.026031 2.897205 3.795192 4.582061 4.618028 4.905624 4.868751 4.203962 5.881471 2.432933 3.412219 0.000000 2.155602 3.415057 3.910824 2.165243 4.996648 2.493288 4.505667 2.870927 3.109354 2.855425 4.314370 5.023228 5.023536 5.414798 5.563172 4.604766 6.310243 3.420535 4.312915 1.085503 0.000000 3.638654 2.507064 3.162240 5.246929 2.986448 6.325156 1.338362 3.757090 4.286183 4.597195 2.543742 2.840209 3.285235 3.461513 2.815997 4.152903 4.353306 4.538441 5.268552 4.893147 5.789998 0.000000 4.162019 2.834048 2.987843 5.325102 2.456172 6.360368 2.143153 4.584954 5.106425 5.453349 3.545616 3.876515 4.283983 4.255994 3.422855 4.854066 5.117739 4.368679 4.906587 5.251917 6.243529 1.082979 0.000000 4.449850 4.764807 6.087292 6.732165 6.602257 7.642338 3.888623 3.203072 3.687658 2.922224 2.538721 2.632916 1.484955 2.509534 3.451726 3.020341 2.685274 6.946951 7.974027 5.578224 5.745684 4.566673 5.616907 0.000000 5.197282 5.313374 6.623589 7.536208 7.009042 8.496923 4.197845 3.956337 4.310128 3.877122 2.969328 2.732525 2.078157 3.033550 3.828991 3.842320 3.079998 7.619368 8.626324 6.426882 6.670404 4.591394 5.648320 1.102121 0.000000 5.084396 5.458793 6.710713 7.216074 7.235596 8.063343 4.702656 3.939148 4.518541 3.412258 3.451476 3.698113 2.155256 2.655765 3.721823 2.984954 2.441975 7.487380 8.488324 6.081350 6.168419 5.376399 6.380905 1.092531 1.770580 0.000000 4.328760 4.894950 6.274147 6.634719 6.907266 7.491781 4.169659 2.896104 3.102545 2.543685 2.662971 2.572726 2.155892 3.368244 4.263071 3.634941 3.687724 7.019354 8.086721 5.363238 5.374194 5.011072 6.074802 1.093836 1.763205 1.801195 0.000000 3.627807 3.997051 4.614047 4.556835 5.258386 5.179896 4.305395 3.760844 4.802738 3.250643 4.023469 5.052958 3.389204 2.690654 3.023110 1.454977 3.060192 4.858873 5.643137 3.946283 4.189266 5.244020 5.801127 4.191943 5.135683 3.997055 4.603702 0.000000 3.296797 4.007632 4.715867 4.219221 5.518040 4.764375 4.459038 3.358173 4.302924 2.681693 3.995350 4.979024 3.552585 3.232865 3.682810 2.012299 3.697129 4.797588 5.648225 3.427403 3.449452 5.568025 6.182603 4.193698 5.232381 4.055443 4.366000 0.999717 0.000000 3.683254 3.761211 3.928085 3.924405 4.477128 4.479059 4.385847 4.335747 5.380943 4.103620 4.586506 5.678464 4.260815 3.424185 3.283020 2.389300 3.926452 4.000661 4.595767 3.772319 4.236975 5.204892 5.502849 5.338519 6.201392 5.284425 5.767315 1.440943 2.012102 0.000000 4.371520 4.605553 4.616398 4.129622 5.203513 4.427147 5.389045 5.100601 6.087184 4.761590 5.556925 6.644300 5.247624 4.449143 4.366646 3.335676 4.857956 4.379078 4.831189 4.130635 4.428280 6.246243 6.492790 6.217452 7.138796 6.074425 6.569574 2.077700 2.379286 1.094454 0.000000 4.385234 4.150425 4.207966 4.697932 4.507020 5.302019 4.559011 4.992618 6.071756 4.849743 4.918429 5.987796 4.448035 3.343601 2.996283 2.581774 3.691896 4.482936 4.961360 4.658348 5.235066 5.123279 5.324631 5.587153 6.323954 5.490881 6.189057 2.046576 2.887930 1.091577 1.781930 0.000000 2.859976 2.843714 2.884513 2.934105 3.526372 3.603917 3.716854 3.803452 4.795429 3.808802 4.135518 5.221202 4.174666 3.565835 3.264255 2.682236 4.313897 2.921158 3.584457 2.913291 3.571161 4.589394 4.812125 5.396175 6.226004 5.558325 5.725346 2.106226 2.382880 1.093816 1.790654 1.787567 0.000000 3.442602 4.596099 5.398498 4.282657 6.366084 4.637755 5.167353 3.295911 3.903548 2.405369 4.448467 5.250726 4.295609 4.459454 5.026570 3.394641 4.970049 5.256218 6.156774 3.232565 2.732162 6.435893 7.119806 4.598147 5.691766 4.542529 4.361421 2.672620 1.675387 3.495711 3.597247 4.487081 3.576288 0.000000 3.818768 4.986565 5.587558 4.091445 6.585574 4.221361 5.769697 3.964166 4.504829 3.201856 5.213828 6.040774 5.175681 5.255698 5.712532 4.125273 5.786617 5.199201 5.999440 3.241685 2.598927 7.045222 7.635112 5.558847 6.648660 5.504773 5.306233 3.169214 2.211604 3.678674 3.516098 4.736993 3.719337 0.971263 0.000000 4.653886 5.801657 6.728908 5.706205 7.666306 6.033842 6.134217 4.126661 4.594834 3.063726 5.147409 5.797025 4.723440 4.972282 5.753987 4.018465 5.237804 6.676902 7.591494 4.590925 3.995029 7.364137 8.155940 4.578806 5.660180 4.287028 4.253923 3.438222 2.578123 4.548781 4.616458 5.424236 4.833434 1.439832 1.982065 0.000000 5.460053 6.512485 7.337034 6.301356 8.231685 6.551093 6.863074 5.055965 5.621156 4.006505 5.955629 6.669399 5.352085 5.358443 6.131394 4.330354 5.458691 7.234070 8.075032 5.331026 4.777256 8.039911 8.792596 5.211636 6.278493 4.725768 5.042410 3.525161 2.813427 4.606045 4.495785 5.410203 5.101953 2.105085 2.380696 1.095670 0.000000 5.114986 6.384966 7.322273 6.073675 8.314864 6.298781 6.767525 4.536316 4.766872 3.517743 5.721349 6.250053 5.471768 5.898623 6.680916 5.003977 6.211990 7.176918 8.092537 4.917262 4.130635 8.041759 8.847694 5.205967 6.248258 5.001715 4.676102 4.469206 3.552870 5.494332 5.506927 6.424777 5.664724 2.094015 2.357275 1.094769 1.792378 0.000000 4.621127 5.667683 6.747035 6.086508 7.621113 6.576050 5.736552 3.798340 4.270981 2.708883 4.582222 5.133969 3.986937 4.360504 5.264731 3.606644 4.543302 6.916544 7.892988 4.877022 4.428314 6.899095 7.776933 3.614342 4.668782 3.269798 3.300285 3.413946 2.722176 4.712900 5.000696 5.460309 5.007389 2.036825 2.850015 1.092021 1.784071 1.781811 0.000000 5.174767 4.279914 5.069039 7.062501 4.845224 8.147945 2.866493 4.809403 5.212775 5.507620 3.273964 3.083060 3.543040 3.842436 3.447129 4.914537 4.387817 6.438257 7.176079 6.529745 7.304497 1.912722 2.540883 4.395519 3.964114 5.197350 4.980146 6.258854 6.648863 6.505402 7.594844 6.293175 6.110074 7.530059 8.282281 8.189558 8.845501 8.874859 7.505566 0.000000 0.4332837 0.2126890 0.1702212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 536 536 536 536 536 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -747.992536547785 -748.203086735831 -0.210550188046 -748.454077595481 -0.250990859649 -748.474667768197 -0.020590172716 -748.481113245948 -0.006445477751 -748.481395687189 -0.000282441241 -748.481432520384 -0.000036833195 -748.481434013009 -0.000001492625 -748.481434194696 -0.000000181687 -748.481434243808 -0.000000049112 -748.481434249040 -0.000000005232 -748.481434249441 -0.000000000401 -748.481434249421 0.000000000020 -748.481434249422 -0.000000000001 -748.481434249517 -0.000000000095 -748.481434249532 -0.000000000014 -748.481434250 16 7.360958417759e+02 -4.458036121495e+03 1.603220440004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 897699 IEndB= 897699 NGot= 5502926848 MDV= 5502334696 LenX= 5502334696 LenY= 5502045790 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2559.800S 2024-01-30T12:40:46.000 -10.23967 -10.23807 -10.22764 -10.21834 -10.21599 -10.21332 -10.21240 -10.20959 -10.20420 -10.20197 -10.20109 -10.20048 -1.07526 -1.06006 -0.92654 -0.88526 -0.85168 -0.82620 -0.79091 -0.76084 -0.75508 -0.74330 -0.71909 -0.71586 -0.68284 -0.65627 -0.61182 -0.59837 -0.57261 -0.56193 -0.54567 -0.53450 -0.52878 -0.51325 -0.51220 -0.49475 -0.47701 -0.47638 -0.47481 -0.46953 -0.46834 -0.46282 -0.45753 -0.43903 -0.43005 -0.42750 -0.41936 -0.41137 -0.40589 -0.40164 -0.39247 -0.38732 -0.37341 -0.36747 -0.36194 -0.35897 -0.32899 -0.31884 -0.31451 -0.31185 -0.27996 -0.25041 -0.12624 -0.07636 -0.04236 -0.02551 -0.02085 -0.00816 -0.00181 0.00396 0.00743 0.01157 0.01624 0.01971 0.02410 0.02834 0.03073 0.03886 0.04348 0.04697 0.04860 0.05206 0.05674 0.05919 0.06381 0.06893 0.07546 0.07632 0.07768 0.08320 0.08935 0.09619 0.09822 0.10299 0.10559 0.10663 0.11076 0.11204 0.11999 0.12295 0.12476 0.12979 0.13557 0.13741 0.14060 0.14663 0.15091 0.15141 0.15518 0.15661 0.15781 0.16438 0.16593 0.16858 0.17001 0.17112 0.17458 0.17624 0.18258 0.18614 0.18958 0.19150 0.19448 0.19732 0.20171 0.20335 0.20806 0.21200 0.21273 0.21565 0.22033 0.22371 0.22605 0.22810 0.23525 0.23621 0.24024 0.24364 0.24446 0.25252 0.25427 0.25652 0.25851 0.26415 0.26719 0.26970 0.27708 0.27927 0.28081 0.28644 0.29270 0.29609 0.30241 0.30696 0.30994 0.31843 0.32315 0.32649 0.33267 0.33610 0.34009 0.34605 0.35609 0.35968 0.36925 0.37887 0.39408 0.39468 0.40642 0.41260 0.42380 0.43948 0.44462 0.44890 0.45854 0.46182 0.46961 0.47757 0.48928 0.49954 0.50515 0.51341 0.51552 0.52509 0.52713 0.52897 0.53422 0.53501 0.55044 0.55366 0.55730 0.56187 0.56803 0.57359 0.57525 0.57931 0.58595 0.59168 0.59674 0.60062 0.60625 0.61743 0.62172 0.62349 0.63054 0.63467 0.64105 0.64591 0.65534 0.65579 0.66177 0.66752 0.66991 0.67487 0.67730 0.67939 0.68146 0.68572 0.69570 0.69814 0.70517 0.71509 0.71808 0.72397 0.73264 0.74084 0.74619 0.74914 0.75560 0.76021 0.76192 0.77871 0.79140 0.80009 0.81305 0.81335 0.81820 0.82825 0.83555 0.84485 0.85869 0.85913 0.88408 0.88666 0.89911 0.90832 0.91615 0.92639 0.93125 0.95263 0.96117 0.98392 0.98629 0.99323 1.00159 1.01092 1.01916 1.02560 1.03021 1.03984 1.04813 1.05963 1.06709 1.08327 1.09846 1.11239 1.12308 1.13221 1.13659 1.15313 1.17081 1.17966 1.18383 1.20250 1.21256 1.22461 1.23998 1.25467 1.27530 1.30011 1.30981 1.31732 1.34460 1.36385 1.38233 1.38983 1.39989 1.41675 1.42358 1.43119 1.43926 1.44143 1.45569 1.46449 1.46937 1.48546 1.48769 1.49438 1.50251 1.51611 1.52310 1.52990 1.53393 1.54707 1.55115 1.55669 1.56399 1.56740 1.57388 1.58562 1.58784 1.59438 1.60203 1.60550 1.61196 1.62227 1.63120 1.63620 1.63924 1.65402 1.65735 1.66250 1.66487 1.67791 1.68376 1.68677 1.70714 1.71590 1.72634 1.73883 1.74600 1.76342 1.76525 1.77328 1.78939 1.80075 1.80715 1.81530 1.83266 1.83627 1.84718 1.86076 1.86734 1.87321 1.89048 1.90465 1.91319 1.92130 1.93357 1.93822 1.95437 1.97436 1.97760 1.98959 1.99475 2.00521 2.01033 2.01556 2.02451 2.02892 2.05756 2.07848 2.08903 2.09778 2.11396 2.12059 2.13810 2.14835 2.15505 2.17092 2.18744 2.18905 2.20544 2.21873 2.24249 2.24813 2.26972 2.29287 2.29770 2.33379 2.35079 2.36605 2.37579 2.39259 2.40835 2.41250 2.42241 2.42403 2.43414 2.44822 2.45364 2.46422 2.47308 2.48875 2.49755 2.51287 2.52556 2.53494 2.54762 2.55362 2.55444 2.56202 2.59508 2.60167 2.61338 2.61789 2.63225 2.64149 2.66176 2.67477 2.69227 2.70866 2.71534 2.72708 2.72985 2.73911 2.74220 2.74740 2.75386 2.76825 2.77976 2.79168 2.80214 2.81134 2.82141 2.82556 2.84047 2.85280 2.86594 2.87453 2.88536 2.90248 2.91585 2.92737 2.94064 2.94269 2.95904 2.97130 2.99795 3.03766 3.04800 3.06347 3.08752 3.10384 3.11423 3.12145 3.14674 3.14967 3.17826 3.21248 3.21817 3.23394 3.24922 3.25371 3.26975 3.31774 3.37386 3.40314 3.42979 3.52638 3.56648 3.59860 3.60879 3.69475 3.69901 3.73018 3.74701 3.76751 3.77121 3.77304 3.78593 3.79656 3.81034 3.82890 3.87439 3.90639 4.00577 4.00870 4.02121 4.04422 4.10807 4.14280 4.20083 4.26481 4.31645 4.37620 4.50401 4.82293 5.05777 5.11247 5.40366 5.42712 5.57811 5.63838 20.45134 23.56126 23.73150 23.76665 23.83441 23.89010 23.90852 23.91591 23.92883 23.95861 23.96386 24.04400 24.04762 24.07068 24.15336 24.19084 49.87093 49.91208 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C H H C C H H C H C C H H H C H C H C H C H H H O H C H H H O H C H H H Br 0.823657 0.837898 -0.437456 -0.261381 0.143885 0.153214 0.729687 -1.120570 0.214734 0.211534 -0.218191 0.221477 0.589933 -1.086743 0.224869 0.343213 0.216399 -0.259066 0.153432 -0.462515 0.144453 -0.787641 0.205004 -0.532611 0.237096 0.193801 0.196672 -0.301988 0.394409 -0.345845 0.168801 0.171640 0.184553 -0.464057 0.305455 -0.271733 0.163423 0.163953 0.161271 -0.004665 1.00000 -7.1421 0.7746 -0.4649 7.1990 -88.4035 -87.4925 -108.3161 -1.3188 10.1363 3.8708 6.3338 7.2449 -13.5787 -1.3188 10.1363 3.8708 -123.8185 52.6443 10.0538 -66.4577 49.0635 -4.8703 -24.2057 7.7468 -2.1052 10.7100 -2566.9492 -2960.9050 -863.6109 223.4408 83.3640 321.2901 36.3209 -57.9585 34.3425 -934.8333 -647.1214 -697.7576 -0.7283 10.1024 97.6966 GINC-KIMIK6012 ACATAFFO 2024-01-30T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-748.4814342 RMSD=6.231e-09 Dipole=-2.4614565,-0.1514182,-0.1404961 Quadrupole=4.7090593,5.3863878,-10.0954471,-0.9805031,7.5360581,2.8778524 PG=C01 [X(C15H22Br1O2)] 0 0.431743 1.138636 -0.977329 0 1.524978 0.684643 -0.221831 0 2.35869 1.59536 0.439825 0 0.987786 3.409226 -0.419567 0 3.198689 1.251159 1.035772 0 0.783409 4.473803 -0.486074 0 1.572411 -0.783612 -0.247649 0 -0.319238 -0.000965 -1.616325 0 -0.161655 -0.0354 -2.699137 0 -1.397225 0.083765 -1.455606 0 0.323314 -1.288759 -0.958906 0 0.575921 -2.013838 -1.739775 0 -0.707945 -1.923361 -0.075249 0 -0.758634 -1.688692 1.303683 0 0.180648 -1.429831 1.793806 0 -1.351781 -0.588348 1.341412 0 -1.425743 -2.327399 1.884025 0 2.082452 2.958159 0.333495 0 2.7163 3.676464 0.844819 0 0.155216 2.500799 -1.079213 0 -0.697084 2.844701 -1.656823 0 2.539412 -1.556634 0.260838 0 3.429637 -1.177004 0.746866 0 -1.756776 -2.729181 -0.750303 0 -1.341246 -3.745191 -0.848943 0 -2.67336 -2.803711 -0.160436 0 -1.971196 -2.3752 -1.762824 0 -1.987355 0.674293 1.686002 0 -2.314261 1.108215 0.846789 0 -1.066939 1.553351 2.361582 0 -1.592432 2.464745 2.663322 0 -0.71899 1.027763 3.252777 0 -0.213897 1.809799 1.72677 0 -2.940267 1.710996 -0.585584 0 -3.035791 2.676272 -0.535884 0 -4.221273 1.127339 -0.888048 0 -4.953812 1.334983 -0.100162 0 -4.595849 1.493865 -1.84923 0 -4.059138 0.049469 -0.954517 0 2.467904 -3.467417 0.212856