Gaussian 09 1-Sep-2023 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) 500.01551099999995 1 1 AuxInfo=1/0/N:15,19,4,37,39,3,9,8,14,1,2,12,7,41;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,13.3;;/rA:41nC3C3C3C3HHC3C3CHHCHC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBr/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s7s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s8s23;s3s4;s37;s1s4;s39;s8;/rC:2.8469,1.0227,-1.174;1.7704,.3104,-.6206;1.8265,-1.0886,-.5628;4.0018,-1.0316,-1.647;1.0168,-1.6552,-.1137;4.8673,-1.5589,-2.0372;.717,1.2438,-.1602;-.5474,.9292,.1972;2.6125,2.5121,-1.1398;2.3785,2.9217,-2.1286;3.4735,3.0717,-.761;1.3144,2.6729,-.2436;.6171,3.3811,-.6926;1.731,3.1407,1.0866;2.569,2.3172,1.9729;3.5017,2.8717,2.1615;2.0829,2.2553,2.9577;2.7891,1.3215,1.5937;1.3114,4.4662,1.5591;.2613,4.3408,1.8793;1.8897,4.8309,2.4097;1.2786,5.1928,.7394;-2.6054,-2.9681,.1496;-4.0951,-3.0771,1.2175;-4.5338,-4.0786,1.1588;-3.8175,-2.8618,2.2532;-4.8319,-2.3377,.8909;-1.5252,-4.3424,.7132;-2.0609,-5.2962,.6682;-.6394,-4.3919,.0733;-1.2043,-4.1533,1.7416;-3.1851,-3.4872,-1.5138;-3.8978,-2.7516,-1.8971;-2.3317,-3.5375,-2.196;-3.6671,-4.4689,-1.4604;-1.529,-.8895,.1806;2.9415,-1.7499,-1.0814;2.99,-2.834,-1.0322;3.9589,.3659,-1.6923;4.7841,.9308,-2.1171;-1.7063,2.431,.7736;/R:/0/N:15,19,24,28,32,4,37,39,3,9,14,1,2,12,7,8,36,41,23/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,17.2,19.4 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-151655.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 41 12 12 12 12 1 1 12 12 12 1 1 12 1 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 79 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 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 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 78.9183361 0 0 0 0 1 1 0 0 0 1 1 0 1 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 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 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 9 12 14 15 19 24 28 32 37 39 5 6 10 11 13 16 17 18 20 21 22 25 26 27 29 30 31 33 34 35 38 40 23 6-311+G(d,p) 36 SDD 41 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 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 15 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 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 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 41 41 41 1.00e+00 60 F Grimme-D3 -0.0499699944 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 0 500.01551099999995 AuxInfo=1/0/N:15,19,4,37,39,3,9,8,14,1,2,12,7,41;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,13.3;;/rA:41nC3C3C3C3HHC3C3CHHCHC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBr/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s7s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s8s23;s3s4;s37;s1s4;s39;s8;/rC:2.8469,1.0227,-1.174;1.7704,.3104,-.6206;1.8265,-1.0886,-.5628;4.0018,-1.0316,-1.647;1.0168,-1.6552,-.1137;4.8673,-1.5589,-2.0372;.717,1.2438,-.1602;-.5474,.9292,.1972;2.6125,2.5121,-1.1398;2.3785,2.9217,-2.1286;3.4735,3.0717,-.761;1.3144,2.6729,-.2436;.6171,3.3811,-.6926;1.731,3.1407,1.0866;2.569,2.3172,1.9729;3.5017,2.8717,2.1615;2.0829,2.2553,2.9577;2.7891,1.3215,1.5937;1.3114,4.4662,1.5591;.2613,4.3408,1.8793;1.8897,4.8309,2.4097;1.2786,5.1928,.7394;-2.6055,-2.9681,.1496;-4.0951,-3.0771,1.2175;-4.5338,-4.0786,1.1588;-3.8175,-2.8618,2.2532;-4.8319,-2.3377,.8909;-1.5251,-4.3424,.7132;-2.0609,-5.2962,.6682;-.6394,-4.3919,.0733;-1.2043,-4.1533,1.7416;-3.1851,-3.4872,-1.5138;-3.8978,-2.7516,-1.8971;-2.3317,-3.5375,-2.196;-3.6671,-4.4689,-1.4604;-1.529,-.8895,.1806;2.9415,-1.7499,-1.0814;2.99,-2.8339,-1.0322;3.9589,.3658,-1.6923;4.7841,.9308,-2.1171;-1.7062,2.431,.7736;/R:/0/N:15,19,24,28,32,4,37,39,3,9,14,1,2,12,7,8,36,41,23/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,17.2,19.4 0.000000 1.404405 0.000000 2.423242 1.401314 0.000000 2.403647 2.798838 2.431154 0.000000 3.412400 2.165306 1.085539 3.413211 0.000000 3.389947 3.884831 3.411969 1.086029 4.305302 0.000000 2.369189 1.480794 2.613978 4.263510 2.914790 5.348183 0.000000 3.662027 2.534594 3.206982 5.285945 3.036881 6.364184 1.351126 0.000000 1.508118 2.413728 3.730352 3.839900 4.578817 4.739423 2.482207 3.778710 0.000000 2.176448 3.076137 4.340356 4.300603 5.182855 5.126210 3.074210 4.235644 1.095529 0.000000 2.182136 3.247291 4.478814 4.230983 5.366383 5.001384 3.361633 4.655804 1.094529 1.758372 0.000000 2.436633 2.435391 3.809523 4.786898 4.340219 5.809283 1.551172 2.588654 1.585622 2.178865 2.255764 0.000000 3.281137 3.280910 4.632224 5.642576 5.085188 6.654001 2.204923 2.856519 2.221929 2.318560 2.873940 1.090632 0.000000 3.292598 3.305480 4.540476 5.480575 4.995103 6.456019 2.486119 3.297406 2.475724 3.287057 2.540592 1.470326 2.112893 0.000000 3.414028 3.375044 4.310472 5.135254 4.747979 6.032139 3.021938 3.846043 3.119104 4.150150 2.976786 2.571652 3.470866 1.471680 0.000000 3.869448 4.158980 5.090308 5.476312 5.643031 6.254846 3.974252 4.901773 3.437816 4.434948 2.929418 3.257048 4.089826 2.088829 1.101323 0.000000 4.378830 4.084683 4.862242 5.974093 5.085524 6.873895 3.551093 4.037067 4.139644 5.138326 4.053297 3.318681 4.091616 2.099728 1.100068 1.739844 0.000000 2.784355 2.638768 3.374236 4.184475 3.862280 5.079245 2.715845 3.638264 2.986796 4.072441 3.012663 2.716022 3.766584 2.164754 1.087960 1.798094 1.797614 0.000000 4.656689 4.715050 5.968473 6.909581 6.352646 7.866299 3.700401 4.221396 3.577063 4.137994 3.464347 2.542759 2.594159 1.468419 2.524057 2.775401 2.727522 3.474742 0.000000 5.197842 4.977010 6.155618 7.435625 6.363549 8.447512 3.736125 3.888751 4.241173 4.749695 4.347395 2.897882 2.768093 2.056391 3.070735 3.569113 2.971641 3.948142 1.105006 0.000000 5.316162 5.443480 6.624173 7.435511 7.014189 8.334900 4.565838 5.104690 4.301023 4.947776 3.956847 3.468175 3.653227 2.152373 2.640251 2.549308 2.640298 3.713587 1.091338 1.781344 0.000000 4.848785 5.092078 6.438310 7.200980 6.905919 8.134746 4.088967 4.669776 3.535159 3.820134 3.401172 2.705152 2.402232 2.129932 3.384648 3.514608 3.767875 4.242497 1.095869 1.749314 1.815050 0.000000 6.885243 5.521810 4.866486 7.115720 3.861839 7.912685 5.373525 4.407582 7.676114 8.044887 8.617570 6.880445 7.169841 7.549830 7.618027 8.686101 7.559797 7.041868 8.520393 8.039289 9.281085 9.057292 0.000000 8.409452 7.018431 6.495338 8.828871 5.470419 9.655213 6.612452 5.447705 9.043703 9.438743 9.950193 8.028688 8.219596 8.521823 8.606993 9.694909 8.344535 8.178165 9.287007 8.627960 9.988765 9.874058 1.836097 0.000000 9.270368 7.884987 7.235884 9.487525 6.188812 10.244262 7.591987 6.472530 9.989539 10.372623 10.905476 9.041585 9.252363 9.558786 9.592664 10.671509 9.334620 9.109095 10.360479 9.715852 11.054594 10.950732 2.443396 1.094897 0.000000 8.440920 7.038940 6.552042 8.927628 5.516218 9.774015 6.575870 5.412232 9.040846 9.541486 9.871720 7.950042 8.204721 8.256909 8.227320 9.297980 7.841947 7.847473 8.971458 8.285771 9.579861 9.650845 2.430113 1.093705 1.786410 0.000000 8.632529 7.272442 6.928833 9.283395 5.973503 10.161502 6.687501 5.432386 9.113979 9.421764 10.048432 8.010646 8.056314 8.551195 8.809839 9.909686 8.554678 8.483190 9.191301 8.456961 9.943604 9.698983 2.429846 1.093729 1.786395 1.777510 0.000000 7.173602 5.855660 4.842459 6.861422 3.790309 7.495098 6.082398 5.386296 8.218176 8.722489 9.062513 7.628413 8.137456 8.169358 7.918325 8.911233 7.847686 7.174150 9.292626 8.941443 9.934213 9.938936 1.836677 2.908603 3.052914 3.133480 3.871076 0.000000 8.210273 6.911903 5.859328 7.765528 4.831213 8.323903 7.153617 6.424020 9.277901 9.750100 10.133823 8.702300 9.182532 9.259279 9.005704 9.994346 8.912837 8.256732 10.366780 9.986541 11.008982 11.008035 2.446499 3.060045 2.799733 3.394701 4.059637 1.094881 0.000000 6.559577 5.329251 4.171045 5.982633 3.204323 6.542508 5.801334 5.323373 7.727370 8.212511 8.562596 7.336828 7.911089 7.961502 7.675616 8.617962 7.740601 6.834462 9.191257 8.962890 9.844559 9.797444 2.428669 3.870373 4.055004 4.146515 4.739793 1.093834 1.786710 0.000000 7.190523 5.861207 4.887608 6.952066 3.823088 7.607570 6.036260 5.352415 8.203552 8.824430 8.963571 7.541968 8.124647 7.889662 7.493936 8.466001 7.304452 6.778121 8.980941 8.620699 9.525457 9.722084 2.429443 3.128818 3.380936 2.959446 4.144810 1.093765 1.786676 1.777452 0.000000 7.539186 6.306884 5.636849 7.595963 4.792930 8.296619 6.280173 5.421167 8.351258 8.509146 9.376713 7.733359 7.893288 8.652060 8.885810 9.932568 8.984567 8.274738 9.639332 9.201494 10.504147 10.017169 1.836366 2.907900 3.051480 3.870541 3.133036 2.906230 3.049130 3.133347 3.868400 0.000000 7.762722 6.567720 6.108574 8.088562 5.341951 8.847064 6.346421 5.399984 8.406245 8.463610 9.462490 7.702370 7.710084 8.677870 9.082429 10.141366 9.187415 8.572751 9.548724 9.047756 10.466066 9.841786 2.430310 3.137785 3.391798 4.152599 2.969384 3.869660 4.053415 4.146176 4.739226 1.093652 0.000000 6.975497 5.840865 5.094649 6.833290 4.369358 7.467696 6.024897 5.372330 7.884038 7.994472 8.912970 7.461495 7.669534 8.478099 8.699069 9.700169 8.922213 8.012138 9.561943 9.241110 10.443255 9.892850 2.429163 3.869486 4.049276 4.739109 4.149618 3.124381 3.371931 2.956968 4.141826 1.093690 1.777515 0.000000 8.524749 7.287910 6.512454 8.406013 5.627538 9.035319 7.317471 6.451295 9.395225 9.571646 10.408545 8.792058 8.975838 9.671182 9.835030 10.880886 9.889258 9.194516 10.664802 10.207652 11.503961 11.074629 2.443686 3.048169 2.786412 4.049247 3.380483 3.054261 2.791991 3.394861 4.051886 1.094939 1.786901 1.786544 0.000000 4.963862 3.601108 3.442656 5.826658 2.674701 6.802930 3.116342 2.066740 5.519668 5.926762 6.450034 4.577700 4.858626 5.262185 5.503552 6.586229 5.536073 5.052891 6.217017 5.783299 7.027013 6.722307 2.341017 3.527834 4.489536 3.663719 3.675756 3.493752 4.465379 3.615238 3.632402 3.515899 3.660055 3.647495 4.480673 0.000000 2.775700 2.414220 1.396184 1.400044 2.156313 2.158471 3.841686 4.580899 4.275022 4.820469 4.861412 4.786398 5.646283 5.484756 5.099832 5.673491 5.752672 4.075855 6.947522 7.283199 7.523322 7.367587 5.811003 7.520614 8.143782 7.618366 8.041218 5.467403 6.376629 4.597433 5.561766 6.382776 6.960242 5.678401 7.156083 4.724186 0.000000 3.861890 3.397625 2.149492 2.156448 2.475179 2.481987 4.749159 5.309060 5.360427 5.890960 5.931628 5.809847 6.661283 6.462985 5.978459 6.558600 6.530158 4.919690 7.926150 8.209712 8.473905 8.396220 5.720452 7.437647 7.934556 7.558862 8.070127 5.070331 5.870745 4.101442 5.198723 6.228178 6.942414 5.492717 6.868255 5.066857 1.086290 0.000000 1.391635 2.437437 2.817474 1.398821 3.902889 2.156098 3.691607 4.918819 2.593123 3.036500 2.902526 3.796624 4.610728 4.515009 4.378683 4.619461 5.358382 3.616531 5.864560 6.498358 6.406622 6.032992 7.589390 9.229731 10.000405 9.298241 9.553071 7.617680 8.594710 6.848228 7.672881 8.118777 8.455124 7.420354 9.032396 5.933036 2.425823 3.407823 0.000000 2.156562 3.421518 3.903977 2.164236 4.989346 2.492332 4.524250 5.812196 2.858563 3.122631 2.853124 4.310881 5.039580 4.946577 4.853492 4.870044 5.899557 4.231127 6.170302 6.932178 6.639325 6.213967 8.657099 10.296768 11.074717 10.366835 10.592446 8.696215 9.663739 7.908461 8.752069 9.131871 9.433196 8.402794 10.050408 6.960502 3.413786 4.309196 1.086550 0.000000 5.148561 4.304407 5.162745 7.101449 4.989933 8.187296 2.855479 1.982552 4.724380 5.034786 5.440161 3.196499 2.906966 3.523670 4.441760 5.407719 4.377090 4.702354 3.723590 2.956506 4.622423 4.066691 5.508952 6.020229 7.107611 5.887323 5.703016 6.776122 7.736058 6.941267 6.673969 6.514916 6.228614 6.695688 7.512948 3.377699 6.520885 7.282536 6.514571 7.261673 0.000000 0.2942277 0.1493301 0.1072717 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 574 575 575 575 579 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1110.07303310028 -1110.99745016457 -0.924417064284 -1111.82446614982 -0.827015985258 -1105.91139007140 5.913076078422 -1112.96863001594 -7.057239944540 -1113.31650998933 -0.347879973389 -1113.32546878716 -0.008958797825 -1113.34053807266 -0.015069285504 -1113.34188552936 -0.001347456702 -1113.34194217341 -0.000056644053 -1113.34195763092 -0.000015457508 -1113.34195924779 -0.000001616872 -1113.34195947770 -0.000000229904 -1113.34195950367 -0.000000025974 -1113.34195950989 -0.000000006220 -1113.34195951097 -0.000000001074 -1113.34195951118 -0.000000000218 -1113.34195951136 -0.000000000181 -1113.34195951135 0.000000000015 -1113.34195951129 0.000000000058 -1113.34195951 20 1.010442947574e+03 -5.885975145103e+03 2.091858202393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1056984 IEndB= 1056984 NGot= 5502926848 MDV= 5502228145 LenX= 5502228145 LenY= 5501886505 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. PT3756.600S Fri Sep 1 11:32:22 2023 -10.22465 -10.22445 -10.22217 -10.20925 -10.20822 -10.19818 -10.19758 -10.19706 -10.19594 -10.19412 -10.19366 -10.19360 -6.59926 -4.76029 -4.76027 -4.75794 -4.17662 -2.36504 -2.34354 -2.34325 -0.92783 -0.88668 -0.84069 -0.81318 -0.80048 -0.78155 -0.76728 -0.75797 -0.73496 -0.72174 -0.72136 -0.68169 -0.64824 -0.60854 -0.59429 -0.57921 -0.56297 -0.53440 -0.51538 -0.50756 -0.50050 -0.48027 -0.47584 -0.46699 -0.45802 -0.45710 -0.45665 -0.45246 -0.44609 -0.44038 -0.43113 -0.43074 -0.43007 -0.42319 -0.41821 -0.41562 -0.40697 -0.39421 -0.38639 -0.37637 -0.37582 -0.37278 -0.36364 -0.35827 -0.32923 -0.32241 -0.31952 -0.31719 -0.31415 -0.30366 -0.28697 -0.27612 -0.26066 -0.23904 -0.15986 -0.07186 -0.04093 -0.03470 -0.02140 -0.01988 -0.01475 -0.01125 0.00503 0.00641 0.01134 0.01532 0.01856 0.02465 0.02637 0.03040 0.03107 0.03492 0.03555 0.03848 0.04295 0.04439 0.04515 0.04889 0.05423 0.05735 0.06057 0.06439 0.06770 0.07145 0.07335 0.07809 0.08352 0.08619 0.08857 0.08995 0.09184 0.09601 0.09802 0.09921 0.10030 0.10392 0.10524 0.10894 0.11156 0.11485 0.11923 0.12140 0.12724 0.12954 0.13107 0.13318 0.13565 0.13839 0.14081 0.14451 0.14702 0.14935 0.15121 0.15358 0.15661 0.16144 0.16348 0.16822 0.16922 0.17143 0.17351 0.17507 0.17851 0.18387 0.18756 0.19069 0.19635 0.19788 0.19837 0.20265 0.20642 0.20962 0.21366 0.21584 0.21916 0.22134 0.22320 0.22585 0.22690 0.23254 0.23708 0.23872 0.24409 0.24631 0.24822 0.25013 0.25312 0.25804 0.26741 0.26952 0.27191 0.27331 0.27579 0.27997 0.28627 0.28713 0.29212 0.29518 0.29615 0.30149 0.30471 0.30847 0.30935 0.31619 0.31897 0.32353 0.32872 0.33607 0.34083 0.34402 0.35098 0.35643 0.37058 0.37949 0.38240 0.38974 0.40209 0.40713 0.41072 0.41289 0.42534 0.43904 0.45076 0.46291 0.46464 0.47335 0.47905 0.48844 0.50031 0.50436 0.50996 0.51607 0.51662 0.52057 0.52532 0.52792 0.53032 0.53274 0.54160 0.54702 0.55260 0.55780 0.55830 0.56282 0.57065 0.58079 0.58504 0.58912 0.59789 0.60604 0.60882 0.61145 0.61439 0.61840 0.62334 0.62764 0.62902 0.63466 0.64035 0.64195 0.64590 0.65155 0.65395 0.65981 0.66525 0.66561 0.67077 0.67323 0.67897 0.68153 0.68726 0.69455 0.69667 0.70080 0.70934 0.71276 0.71572 0.72021 0.72450 0.72898 0.73257 0.73809 0.74377 0.75012 0.75519 0.76077 0.76740 0.77188 0.77624 0.79438 0.79883 0.80237 0.81584 0.82101 0.82763 0.83775 0.84262 0.84516 0.85615 0.87355 0.87850 0.88166 0.89787 0.90065 0.90746 0.91371 0.91939 0.92814 0.93408 0.94525 0.95506 0.96393 0.96876 0.97545 0.98427 0.99597 1.00416 1.01828 1.02517 1.03489 1.03802 1.04196 1.06019 1.07114 1.08216 1.09145 1.09347 1.10265 1.10954 1.12025 1.14705 1.16528 1.18322 1.21517 1.21739 1.22489 1.22752 1.23671 1.24475 1.27846 1.31156 1.31338 1.33137 1.34306 1.34932 1.36667 1.40212 1.40823 1.41746 1.42583 1.42814 1.43158 1.43419 1.43637 1.44884 1.45407 1.47679 1.48645 1.49552 1.50195 1.51329 1.53507 1.54279 1.54828 1.55422 1.55572 1.55962 1.56147 1.56305 1.56467 1.57446 1.58115 1.58514 1.58915 1.60191 1.60579 1.61202 1.62076 1.62370 1.63374 1.63680 1.64929 1.65541 1.65819 1.66593 1.68508 1.70137 1.70859 1.71881 1.72501 1.72716 1.74067 1.74646 1.74918 1.75698 1.76335 1.77630 1.78555 1.79763 1.80506 1.80827 1.81128 1.82193 1.84563 1.86020 1.87790 1.88199 1.88704 1.89649 1.90075 1.90802 1.92368 1.93164 1.93527 1.95743 1.95941 1.97151 1.98145 1.98251 1.99808 2.01129 2.01581 2.02855 2.03751 2.05855 2.06508 2.08294 2.09348 2.10990 2.11565 2.13552 2.14133 2.16061 2.16157 2.17868 2.19165 2.19985 2.21718 2.22264 2.22381 2.24013 2.27806 2.29393 2.30964 2.33800 2.33908 2.36561 2.38326 2.40474 2.41196 2.42227 2.43174 2.43445 2.43656 2.44342 2.45738 2.46096 2.47871 2.48062 2.48961 2.49397 2.49715 2.49915 2.50189 2.51452 2.53257 2.54067 2.55973 2.56070 2.56809 2.58084 2.58759 2.60564 2.61774 2.62665 2.64406 2.64942 2.65814 2.67404 2.67943 2.68396 2.68582 2.69762 2.71018 2.72489 2.73615 2.74277 2.74802 2.76751 2.77729 2.79806 2.80394 2.81838 2.82221 2.83494 2.84630 2.87324 2.89223 2.90422 2.92458 2.93242 2.93667 2.94771 2.94875 2.95759 2.97593 3.00435 3.04574 3.06194 3.08588 3.10610 3.14560 3.16361 3.16559 3.20174 3.22185 3.27315 3.27872 3.28452 3.31594 3.37891 3.39512 3.44271 3.52467 3.55022 3.57263 3.62852 3.69615 3.70915 3.71745 3.71942 3.73941 3.74372 3.74544 3.75286 3.76168 3.77187 3.80470 3.83379 4.00904 4.02408 4.05853 4.14099 4.17885 4.26257 4.27968 4.31886 4.44310 4.83096 7.17112 13.99660 14.00536 14.08592 20.51965 23.49883 23.65714 23.70836 23.81750 23.90377 23.90826 23.90914 23.91669 23.92577 23.94525 23.95200 23.98296 24.04595 24.07535 24.13825 24.16233 43.70514 43.79805 44.01736 88.04398 163.34545 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H Br 0.776982 1.154223 -0.321716 -0.223852 0.160509 0.152581 0.563525 -1.327364 -1.260160 0.217554 0.201767 -0.249856 0.210468 0.324735 -0.846595 0.236312 0.240152 0.221482 -0.528037 0.244578 0.197822 0.214877 0.603860 -0.671339 0.187722 0.204354 0.207077 -0.688837 0.187848 0.206871 0.209173 -0.725079 0.209733 0.205212 0.190372 0.433014 -0.116349 0.150208 -0.236100 0.143793 -0.061520 1.00000 3.8139 2.7838 3.3800 5.8069 -104.0454 -69.4362 -134.9067 47.0890 3.3269 12.0707 -1.2493 33.3599 -32.1106 47.0890 3.3269 12.0707 -1.3067 74.3988 18.1304 9.6823 -20.0156 -8.1982 17.5826 35.2338 48.3331 30.3681 -4677.0971 -4241.1392 -1114.7440 -857.4936 299.1671 -653.5426 -84.7213 448.8121 -242.0369 -1329.5192 -953.4874 -939.3660 -32.7961 184.8741 -302.1872 GINC-KIMIK6013 ACATAFFO 2023-09-01T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-1113.3419595 RMSD=3.826e-09 Dipole=1.092131,1.4278522,1.3696307 Quadrupole=-0.9288309,24.8022945,-23.8734636,35.00952,2.4734943,8.9742471 PG=C01 [X(C16H22Au1Br1P1)] 0 2.846903 1.022686 -1.173972 0 1.770425 0.310431 -0.62058 0 1.82653 -1.088566 -0.562779 0 4.001766 -1.031583 -1.647035 0 1.016797 -1.655193 -0.113712 0 4.867335 -1.558879 -2.037175 0 0.717022 1.243768 -0.160174 0 -0.547446 0.929208 0.197196 0 2.612531 2.51209 -1.139845 0 2.378528 2.921691 -2.128609 0 3.473505 3.071718 -0.760987 0 1.314404 2.672861 -0.243622 0 0.617083 3.381095 -0.692649 0 1.731003 3.140663 1.08659 0 2.569039 2.317219 1.972862 0 3.50174 2.871668 2.161456 0 2.082899 2.255326 2.957741 0 2.789146 1.321505 1.593699 0 1.311421 4.466177 1.559051 0 0.261283 4.340808 1.879256 0 1.889661 4.830886 2.409724 0 1.278579 5.192828 0.7394 0 -2.605453 -2.968115 0.14962 0 -4.09511 -3.077114 1.217466 0 -4.533816 -4.078562 1.158832 0 -3.817499 -2.861809 2.25321 0 -4.831929 -2.33771 0.890935 0 -1.525149 -4.342416 0.713199 0 -2.060928 -5.296188 0.668201 0 -0.6394 -4.391929 0.0733 0 -1.204323 -4.153278 1.741605 0 -3.185091 -3.487183 -1.513759 0 -3.897842 -2.751606 -1.897149 0 -2.331728 -3.537453 -2.195963 0 -3.66708 -4.468882 -1.460426 0 -1.529003 -0.889496 0.180626 0 2.941457 -1.749858 -1.081394 0 2.989985 -2.833947 -1.032178 0 3.958915 0.365849 -1.69228 0 4.784141 0.930783 -2.117065 0 -1.706249 2.431016 0.773615