Gaussian 09 18-Jul-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) 432.12221099999994 0 1 AuxInfo=1/0/N:14,18,40,36,4,3,38,7,9,13,8,2,1,12;23,27,31,22;35/E:(1,2);(1,2,3);/CRV:4.3,5.3,6.3,7.3,8.2,10.3,11.3,12.3,13.3,14.3;;/rA:43nC3C3C3C3HHC3C3CHHC3C3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HCHHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s8s9;s12;s13;s14;s14;s14;s13;s18;s18;s18;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;s7s22;s3s4;s36;s1s4;s38;s8;s40;s40;s40;/rC:2.846,-1.4448,-.4254;1.5199,-1.2708,.0386;.8754,-2.3789,.6182;2.8169,-3.7758,.2633;-.1427,-2.2609,.9831;3.3206,-4.7353,.3472;.8588,.0481,-.1212;1.6476,1.1558,-.264;3.5341,-.2493,-1.0517;4.6132,-.4129,-1.0729;3.2034,-.1649,-2.102;3.1343,1.0083,-.3069;4.0179,1.8524,.2756;3.6145,3.0089,1.1667;3.7096,3.9742,.6489;4.2885,3.0556,2.0326;2.5958,2.926,1.5483;5.5211,1.7368,.1473;5.9756,1.4568,1.1087;5.9468,2.7149,-.1187;5.855,1.0195,-.6046;-3.5781,.2595,-.1236;-4.3187,1.2333,1.2509;-5.4111,1.248,1.1716;-3.939,2.2586,1.2144;-4.0297,.7894,2.2081;-4.303,1.0188,-1.6348;-5.3967,1.0251,-1.5775;-3.9883,.4493,-2.5142;-3.9389,2.0454,-1.7363;-4.4181,-1.3733,-.0086;-4.1251,-1.8679,.9222;-4.1077,-2.0012,-.8489;-5.5064,-1.2516,-.0284;-1.2192,.1531,-.1111;1.5131,-3.6156,.7367;.9903,-4.4515,1.1952;3.4745,-2.6853,-.3165;4.4931,-2.7995,-.6828;1.044,2.5386,-.4719;.6434,2.9653,.4566;1.7802,3.2444,-.8685;.2107,2.4861,-1.1813;/R:/0/N:14,18,40,23,27,31,4,36,38,3,9,13,8,1,2,12,7,35,22/E:(1,2)(4,5,6)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.4 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11914.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 42 43 12 12 12 12 1 1 12 12 12 1 1 12 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 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 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 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 1 1 0 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 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 13 14 18 23 27 31 36 38 40 5 6 10 11 15 16 17 19 20 21 24 25 26 28 29 30 32 33 34 37 39 41 42 43 22 6-311+G(d,p) 35 SDD 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 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 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 15 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 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 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 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 43 43 43 1.00e+00 60 F Grimme-D3 -0.0441469320 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 0 0 432.12221099999994 AuxInfo=1/0/N:14,18,40,36,4,3,38,7,9,13,8,2,1,12;23,27,31,22;35/E:(1,2);(1,2,3);/CRV:4.3,5.3,6.3,7.3,8.2,10.3,11.3,12.3,13.3,14.3;;/rA:43nC3C3C3C3HHC3C3CHHC3C3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HCHHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s8s9;s12;s13;s14;s14;s14;s13;s18;s18;s18;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;s7s22;s3s4;s36;s1s4;s38;s8;s40;s40;s40;/rC:2.846,-1.4448,-.4254;1.5199,-1.2707,.0386;.8754,-2.3789,.6182;2.8169,-3.7758,.2633;-.1427,-2.2609,.9831;3.3206,-4.7353,.3472;.8588,.0481,-.1212;1.6476,1.1558,-.264;3.5341,-.2493,-1.0517;4.6132,-.4129,-1.0728;3.2034,-.1649,-2.102;3.1343,1.0083,-.3069;4.0179,1.8524,.2756;3.6145,3.0089,1.1668;3.7096,3.9742,.6489;4.2885,3.0556,2.0326;2.5958,2.926,1.5483;5.5211,1.7368,.1473;5.9756,1.4568,1.1087;5.9468,2.7149,-.1187;5.855,1.0195,-.6046;-3.5781,.2595,-.1236;-4.3188,1.2333,1.2509;-5.411,1.248,1.1716;-3.939,2.2586,1.2144;-4.0297,.7895,2.2081;-4.303,1.0188,-1.6348;-5.3967,1.0251,-1.5775;-3.9883,.4493,-2.5142;-3.9389,2.0454,-1.7363;-4.4181,-1.3733,-.0086;-4.1251,-1.8678,.9222;-4.1077,-2.0012,-.8489;-5.5064,-1.2516,-.0284;-1.2192,.1531,-.1111;1.5131,-3.6156,.7367;.9903,-4.4515,1.1952;3.4745,-2.6853,-.3165;4.4931,-2.7995,-.6828;1.044,2.5386,-.4719;.6434,2.9654,.4566;1.7802,3.2444,-.8685;.2107,2.4861,-1.1813;/R:/0/N:14,18,40,23,27,31,4,36,38,3,9,13,8,1,2,12,7,35,22/E:(1,2)(4,5,6)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.4 0.000000 1.415674 0.000000 2.417597 1.406884 0.000000 2.430719 2.829781 2.417907 0.000000 3.403301 2.153357 1.087990 3.401755 0.000000 3.413081 3.916724 3.406591 1.086957 4.303666 0.000000 2.504068 1.483920 2.537235 4.313224 2.748540 5.400074 0.000000 2.868059 2.448707 3.724107 5.095682 4.053984 6.154497 1.367309 0.000000 1.514905 2.507764 3.793688 3.831379 4.658954 4.703853 2.848006 2.480668 0.000000 2.146393 3.396987 4.549255 4.039948 5.500989 4.729736 3.900410 3.451059 1.091622 0.000000 2.139371 2.939243 4.209578 4.333836 5.010768 5.186538 3.076659 2.746493 1.104386 1.762965 0.000000 2.472892 2.814230 4.175158 4.828420 4.805337 5.783745 2.476760 1.494651 1.515298 2.189407 2.145610 0.000000 3.568822 4.006252 5.281726 5.754934 5.893271 6.624897 3.659567 2.528752 2.532372 2.702642 3.222723 1.353674 0.000000 4.791780 4.896448 6.068938 6.890887 6.474656 7.792981 4.244839 3.057702 3.942557 4.209726 4.574592 2.530711 1.514707 0.000000 5.591537 5.716308 6.956670 7.810712 7.336783 8.723349 4.912611 3.609464 4.556347 4.798626 4.995555 3.168689 2.176260 1.099536 0.000000 5.326938 5.509825 6.571425 7.208591 7.000156 8.029649 5.044453 3.982201 4.583041 4.666864 5.352029 3.316140 2.146632 1.098283 1.758887 0.000000 4.802309 4.587948 5.653928 6.827424 5.892607 7.788655 3.753212 2.705017 4.209850 4.699829 4.821606 2.722010 2.189675 1.090951 1.774352 1.765367 0.000000 4.195991 5.006610 6.224368 6.141196 6.982745 6.838805 4.965903 3.938353 3.054501 2.633212 3.747947 2.536436 1.513129 2.508583 2.922178 2.610231 3.454659 0.000000 4.535063 5.332662 6.400381 6.170248 7.160345 6.780156 5.447757 4.550414 3.679485 3.179742 4.541274 3.205882 2.164070 2.826175 3.418067 2.501225 3.711430 1.099657 0.000000 5.197297 5.958777 7.225543 7.216009 7.940693 7.913182 5.744469 4.575472 3.934194 3.531520 4.444417 3.295100 2.149434 2.679300 2.679566 2.737574 3.748713 1.099386 1.757825 0.000000 3.893427 4.944844 6.151446 5.742657 7.018132 6.359751 5.112577 4.223329 2.682566 1.952682 3.267369 2.736889 2.200775 3.480688 3.860527 3.681638 4.346483 1.091416 1.772310 1.765994 0.000000 6.653163 5.325161 5.229236 7.571516 4.402163 8.530010 4.441921 5.303819 7.190462 8.273419 7.076896 6.756509 7.771405 7.807477 8.216176 8.622646 6.929797 9.222263 9.706900 9.836251 9.475791 0.000000 7.830475 6.467614 6.358296 8.773995 5.451663 9.736563 5.485874 6.156150 8.316673 9.374920 8.353442 7.617465 8.416275 8.129934 8.504667 8.832688 7.124932 9.914336 10.297736 10.461956 10.343738 1.840176 0.000000 8.830688 7.460980 7.278783 9.683068 6.332741 10.617041 6.513264 7.203737 9.338115 10.405830 9.323191 8.675648 9.490652 9.195686 9.533702 9.904020 8.189448 10.990898 11.388710 11.524642 11.407451 2.452481 1.095268 0.000000 7.901975 6.605979 6.711273 9.108257 5.906930 10.117766 5.448814 5.883186 8.201950 9.247073 8.239320 7.342317 8.022344 7.590783 7.859009 8.306388 6.577264 9.534387 9.947508 9.985713 10.038216 2.432538 1.094022 1.786094 0.000000 7.694380 6.304758 6.052044 8.455741 5.090625 9.381565 5.465676 6.203033 8.301605 9.322573 8.473867 7.595856 8.344359 8.027710 8.512986 8.623158 6.992685 9.816455 10.087632 10.423652 10.279660 2.433495 1.093970 1.786796 1.775991 0.000000 7.657727 6.476792 6.590632 8.791070 5.909172 9.754852 5.466046 6.107984 7.960414 9.047862 7.613526 7.554952 8.577959 8.631090 8.840329 9.560986 7.833479 10.010200 10.647429 10.499235 10.210064 1.840058 2.893732 3.025949 3.128565 3.859464 0.000000 8.681641 7.464771 7.466470 9.690187 6.705195 10.624427 6.496705 7.166917 9.036597 10.125247 8.697912 8.625165 9.630825 9.626419 9.827457 10.533718 8.790032 11.076096 11.693205 11.561102 11.293660 2.451024 3.034023 2.758180 3.382519 4.031770 1.095238 0.000000 7.393209 6.310031 6.439474 8.477993 5.862233 9.406818 5.420551 6.109531 7.695071 8.763964 7.229701 7.477773 8.593663 8.826315 9.038153 9.796553 8.123379 9.958427 10.649881 10.467974 10.043016 2.432971 3.860054 4.030808 4.144748 4.734760 1.093927 1.786765 0.000000 7.741823 6.629195 6.949538 9.139195 6.352253 10.149847 5.442064 5.845358 7.847321 8.923108 7.485477 7.290379 8.209477 8.149233 8.240718 9.105816 7.366624 9.650655 10.331400 10.039559 9.912282 2.433199 3.118856 3.355440 2.958433 4.140551 1.093965 1.786434 1.776254 0.000000 7.276436 5.939110 5.424542 7.628278 4.477785 8.444978 5.466186 6.576800 8.098691 9.144357 7.995631 7.924666 9.036120 9.225352 9.751258 9.979284 8.372720 10.415576 10.829875 11.142548 10.564870 1.839786 2.896608 3.041362 3.862129 3.121223 2.894788 3.028429 3.128043 3.860291 0.000000 7.112794 5.744897 5.035788 7.229487 4.002241 7.999507 5.440541 6.623732 8.073369 9.080479 8.108826 7.904598 8.975893 9.151156 9.776841 9.811320 8.279100 10.326812 10.635417 11.114327 10.500946 2.432787 3.124500 3.379980 4.140990 2.953635 3.860365 4.029200 4.146882 4.734502 1.093961 0.000000 6.988805 5.743825 5.208307 7.234331 4.375498 8.005358 5.421789 6.590333 7.842670 8.867188 7.641655 7.861183 9.063104 9.423162 9.952826 10.216179 8.657991 10.376824 10.838007 11.129591 10.413412 2.432542 3.862065 4.042080 4.736233 4.139937 3.126695 3.369130 2.965240 4.146201 1.093947 1.776140 0.000000 8.364053 7.026637 6.512766 8.702444 5.550748 9.496991 6.497201 7.551836 9.153223 10.207819 9.018923 8.935678 10.021883 10.137537 10.616082 10.896723 9.251114 11.426538 11.851714 12.120888 11.600408 2.451690 3.036710 2.774356 4.040157 3.368720 3.030393 2.755924 3.372949 4.030370 1.095215 1.786376 1.786433 0.000000 4.379334 3.090765 3.366119 5.645042 2.860773 6.687074 2.080734 3.040948 4.862162 5.938206 4.860512 4.441066 5.519430 5.757845 6.282598 6.584418 4.999671 6.928663 7.412990 7.610149 7.144096 2.361261 3.553709 4.518347 3.686092 3.699006 3.546936 4.512445 3.678412 3.690353 3.545891 3.687317 3.678170 4.512173 0.000000 2.799930 2.446592 1.396431 1.396319 2.153464 2.161654 3.819303 4.877118 4.314503 4.810714 4.777326 5.009856 6.032103 6.963130 7.901730 7.340804 6.680084 6.712654 6.766229 7.775914 6.491208 6.455685 7.601719 8.472723 8.028689 7.231331 7.805653 8.639257 7.573460 8.239347 6.384527 5.905771 6.059147 7.446214 4.731560 0.000000 3.887192 3.425736 2.154513 2.159024 2.475377 2.496003 4.690131 5.831290 5.401663 5.880485 5.843323 6.055030 7.053488 7.908545 8.870478 8.242328 7.558432 7.740864 7.731013 8.811938 7.538995 6.693516 7.778600 8.571051 8.326165 7.327688 8.121136 8.858667 7.909819 8.666110 6.338458 5.737415 6.014347 7.344648 5.271784 1.087305 0.000000 1.394830 2.438717 2.778952 1.399209 3.866940 2.160229 3.788313 4.253768 2.545195 2.651902 3.100591 3.709270 4.608332 5.885871 6.733166 6.256090 5.977963 4.894699 5.044143 5.942479 4.413073 7.645080 8.862652 9.830465 9.041345 8.646441 8.714785 9.698222 8.387453 8.908082 8.006828 7.743172 7.631588 9.099132 5.489065 2.412888 3.402354 0.000000 2.148079 3.420127 3.867417 2.158226 4.955406 2.486507 4.651043 4.890506 2.749413 2.421287 3.258576 4.060454 4.773364 6.158788 6.947661 6.457383 6.431103 4.724780 4.850092 5.730608 4.055345 8.649478 9.881867 10.858785 10.014214 9.689002 9.636225 10.641260 9.265167 9.781707 9.049760 8.815760 8.639361 10.139691 6.455660 3.400256 4.304134 1.088476 0.000000 4.372319 3.872763 5.039724 6.599609 5.153743 7.665719 2.521861 1.523013 3.782724 4.670246 3.824827 2.595818 3.142166 3.084389 3.228341 4.131146 2.576702 4.590247 5.290425 4.918637 5.046801 5.165212 5.781988 6.784899 5.268080 5.998760 5.679181 6.707939 5.819033 5.164494 6.734426 6.934004 6.876961 7.580898 3.308011 6.289294 7.186400 5.763713 6.358935 0.000000 5.007912 4.345984 5.351754 7.085479 5.311241 8.153480 2.981713 2.191358 4.578753 5.432375 4.785278 3.258451 3.557828 3.055024 3.233581 3.972185 2.237203 5.039520 5.579662 5.340369 5.663260 5.047714 5.315467 6.333814 4.698122 5.444323 5.712325 6.662273 6.050619 5.162707 6.682765 6.805557 6.996039 7.472475 3.420578 6.644086 7.461645 6.367295 7.025098 1.097630 0.000000 4.829233 4.612744 5.886503 7.186016 6.118427 8.217452 3.409352 2.178358 3.913544 4.630693 3.894957 2.673788 2.872934 2.749973 2.560781 3.839772 2.570579 4.159224 4.970519 4.266531 4.650103 6.178646 6.762685 7.737048 6.166011 7.017687 6.522736 7.545615 6.617942 5.907560 7.776996 8.013407 7.885723 8.603139 4.373355 7.050413 8.006921 6.191675 6.627476 1.094272 1.768110 0.000000 4.792589 4.161307 5.229610 6.934728 5.229191 8.009793 2.736373 2.162356 4.306318 5.272363 4.102704 3.390574 4.125348 4.167995 4.219713 5.223204 3.651447 5.525106 6.287859 5.838171 5.860123 4.520117 5.291627 6.218790 4.797013 5.687554 4.767857 5.808179 4.853604 4.209733 6.139734 6.494709 6.236640 6.927107 2.938183 6.527355 7.374762 6.176072 6.820956 1.095645 1.760619 1.770909 0.000000 0.4329257 0.1509799 0.1194642 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= 593 593 593 593 593 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1138.32866189826 -1138.56677567959 -0.238113781329 -1139.54399641142 -0.977220731833 -1139.65239039430 -0.108393982883 -1139.68206910916 -0.029678714860 -1139.68738631432 -0.005317205159 -1139.68764672490 -0.000260410579 -1139.68768696147 -0.000040236567 -1139.68769011832 -0.000003156849 -1139.68769088551 -0.000000767191 -1139.68769092688 -0.000000041370 -1139.68769093123 -0.000000004349 -1139.68769093160 -0.000000000369 -1139.68769093148 0.000000000118 -1139.68769093175 -0.000000000271 -1139.68769093 15 1.045509565268e+03 -6.008421185909e+03 2.135264425559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1132441 IEndB= 1132441 NGot= 5502926848 MDV= 5502177678 LenX= 5502177678 LenY= 5501811048 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. PT3591S 2023-07-18T12:17:34.000 -10.17380 -10.17210 -10.16872 -10.16815 -10.16789 -10.16776 -10.16682 -10.16654 -10.16487 -10.16038 -10.15844 -10.15390 -10.15225 -6.58150 -4.74264 -4.74263 -4.73979 -4.14984 -2.33649 -2.31734 -2.31694 -0.86288 -0.82526 -0.78684 -0.78076 -0.76157 -0.74058 -0.70949 -0.70930 -0.70918 -0.68480 -0.66966 -0.63705 -0.58938 -0.58155 -0.56473 -0.54019 -0.50030 -0.47757 -0.46781 -0.46047 -0.45308 -0.44461 -0.44459 -0.43467 -0.43140 -0.42929 -0.41867 -0.41849 -0.41698 -0.40398 -0.40277 -0.40124 -0.39222 -0.38600 -0.38192 -0.37381 -0.36811 -0.36102 -0.35976 -0.35922 -0.35303 -0.33927 -0.33406 -0.32317 -0.31663 -0.30100 -0.29190 -0.29073 -0.27382 -0.26381 -0.24649 -0.23978 -0.23465 -0.19193 -0.04201 -0.01692 -0.01388 -0.00913 -0.00432 0.00387 0.01332 0.01719 0.02059 0.02755 0.03285 0.03407 0.03615 0.03922 0.04229 0.04427 0.04625 0.04855 0.05142 0.05635 0.05764 0.05953 0.06367 0.07012 0.07376 0.07598 0.07850 0.08114 0.08454 0.08667 0.09230 0.09455 0.09548 0.09800 0.10192 0.10564 0.10790 0.10878 0.11119 0.11251 0.11506 0.12044 0.12363 0.12665 0.12870 0.13442 0.13703 0.13822 0.14194 0.14362 0.14539 0.14761 0.15128 0.15406 0.15695 0.15940 0.16050 0.16196 0.16549 0.17240 0.17471 0.17728 0.18025 0.18283 0.18378 0.18900 0.19176 0.19457 0.20038 0.20182 0.20567 0.20896 0.21150 0.21553 0.21859 0.22134 0.22201 0.22590 0.22834 0.23086 0.23434 0.23463 0.23593 0.24032 0.24930 0.24996 0.25374 0.25450 0.25595 0.26122 0.26417 0.26839 0.27640 0.27822 0.28033 0.28357 0.28563 0.28798 0.28871 0.29201 0.29416 0.29869 0.30156 0.30201 0.30783 0.30978 0.31541 0.32065 0.32160 0.32388 0.33131 0.33172 0.33595 0.34651 0.35092 0.35390 0.35577 0.35683 0.36195 0.36997 0.37741 0.38210 0.39326 0.40330 0.40839 0.41594 0.42415 0.42774 0.43351 0.45114 0.46061 0.46324 0.47955 0.49002 0.49636 0.50062 0.50667 0.52018 0.52630 0.52870 0.53111 0.53780 0.54129 0.54434 0.54875 0.55086 0.55884 0.56166 0.56855 0.57337 0.57733 0.57870 0.59386 0.59598 0.61035 0.61283 0.61686 0.62317 0.62665 0.62966 0.63187 0.63585 0.64036 0.64887 0.65294 0.65813 0.66116 0.66518 0.66858 0.67103 0.67607 0.67941 0.68405 0.68705 0.69385 0.69971 0.70386 0.70498 0.70962 0.71432 0.71611 0.71778 0.72169 0.72627 0.72865 0.73430 0.74365 0.75028 0.75647 0.76032 0.76302 0.76586 0.77120 0.77689 0.78608 0.79432 0.79663 0.80527 0.81797 0.82396 0.82760 0.83121 0.83805 0.84377 0.84882 0.85159 0.85738 0.86582 0.88278 0.88328 0.90760 0.91056 0.92137 0.93016 0.93672 0.94707 0.95390 0.95544 0.96732 0.97527 0.98970 1.00185 1.01099 1.01603 1.02356 1.03626 1.03844 1.04611 1.05199 1.05677 1.05824 1.07722 1.08326 1.09823 1.11124 1.11464 1.12673 1.14342 1.16482 1.16856 1.17500 1.21849 1.22820 1.23620 1.24308 1.25809 1.26330 1.28828 1.31048 1.32556 1.34375 1.35524 1.37066 1.37800 1.40501 1.42273 1.42657 1.43632 1.43853 1.44276 1.44663 1.45458 1.46924 1.47424 1.48409 1.50055 1.50368 1.51400 1.52513 1.53215 1.54002 1.55111 1.56404 1.56742 1.56802 1.57406 1.57417 1.57528 1.57695 1.57998 1.58720 1.59148 1.60073 1.60296 1.60837 1.61664 1.62178 1.63791 1.64140 1.64483 1.65120 1.66413 1.66906 1.67730 1.68388 1.69454 1.69975 1.71099 1.72624 1.73140 1.73563 1.74013 1.74437 1.75000 1.75390 1.75522 1.76544 1.77132 1.77523 1.79477 1.80162 1.81025 1.81571 1.82723 1.83636 1.84705 1.86876 1.87697 1.89287 1.89844 1.90768 1.91850 1.93510 1.93792 1.95277 1.95852 1.96868 1.97583 1.98022 1.99000 2.00244 2.00597 2.02279 2.02763 2.03102 2.04372 2.05132 2.05488 2.07708 2.09073 2.10504 2.10646 2.11797 2.14226 2.15051 2.16363 2.17106 2.17424 2.17720 2.20067 2.22695 2.23188 2.23454 2.23962 2.25703 2.27627 2.29761 2.30400 2.31566 2.33260 2.35182 2.37131 2.38139 2.39975 2.41344 2.42984 2.43895 2.44195 2.44282 2.44604 2.44818 2.46287 2.48058 2.48609 2.49253 2.50167 2.50310 2.50754 2.51825 2.52358 2.53357 2.53879 2.55227 2.56648 2.57330 2.57776 2.59002 2.59519 2.60193 2.61282 2.62617 2.63671 2.64150 2.65512 2.66140 2.66609 2.67577 2.68991 2.69108 2.69749 2.70230 2.71222 2.73109 2.74318 2.75345 2.76444 2.77452 2.78288 2.79705 2.81021 2.82416 2.82674 2.82983 2.84763 2.86337 2.88494 2.89165 2.90693 2.91093 2.93253 2.93835 2.94519 2.95282 2.96728 2.96936 2.98694 3.01014 3.04060 3.07647 3.10829 3.12099 3.13787 3.17092 3.19258 3.20012 3.22270 3.23308 3.26583 3.28408 3.29150 3.34345 3.35737 3.38299 3.42157 3.46116 3.51943 3.55034 3.60257 3.64692 3.70495 3.72953 3.73257 3.75154 3.75379 3.75595 3.76869 3.77044 3.80921 3.81727 3.83312 3.84183 3.85191 3.86321 3.91132 4.03152 4.04584 4.10536 4.18436 4.22376 4.31387 4.34420 4.48746 4.59674 4.85677 7.20078 14.01162 14.02529 14.11478 23.55078 23.69158 23.75453 23.91295 23.91972 23.92271 23.92814 23.93918 23.95956 23.96801 23.97614 23.99317 24.05866 24.09523 24.14060 24.18410 24.23525 43.76043 43.86117 44.08221 88.08917 163.37857 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 C C C C H H C C C H H C 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 C H H H 0.284681 0.395922 -0.081292 -0.383969 0.132565 0.134272 -0.525855 -0.533306 -0.739892 0.104522 0.169308 0.988325 0.216538 -0.595182 0.164919 0.146283 0.151008 -0.609337 0.158733 0.148889 0.132804 0.606385 -0.727100 0.180230 0.201435 0.202689 -0.694644 0.177841 0.201951 0.201581 -0.686869 0.203109 0.203218 0.177755 0.240094 -0.399153 0.132258 -0.287724 0.123376 -0.390749 0.165609 0.152573 0.156196 0.00000 -8.5092 1.8773 -0.2455 8.7173 -103.6630 -139.7947 -143.6892 1.0682 -1.2996 -0.4429 25.3859 -10.7457 -14.6402 1.0682 -1.2996 -0.4429 -302.8016 5.3391 9.6800 -65.6704 15.7598 -8.9273 -78.4962 7.7018 14.0382 7.6800 -7656.7838 -3048.1516 -622.2282 -22.9922 -93.5144 -1.9532 -36.4778 -78.0713 21.5553 -1861.3320 -1508.7266 -648.4286 38.3692 -20.4442 26.1832 GINC-KIMIK6008 EGARCIA 2023-07-18T00:00:00.000 0 single point 0 1 Version=EM64L-G09RevD.01 HF=-1139.6876909 RMSD=7.298e-09 Dipole=-3.3477929,0.7385807,-0.0965932 Quadrupole=18.8738234,-7.9891586,-10.8846648,0.7941625,-0.9662242,-0.3293205 PG=C01 [X(C17H24Au1P1)] 0 2.846035 -1.444833 -0.425378 0 1.519934 -1.270749 0.038609 0 0.875432 -2.378929 0.618157 0 2.816865 -3.775774 0.263285 0 -0.142697 -2.260934 0.983139 0 3.320635 -4.735283 0.347159 0 0.858838 0.04812 -0.121248 0 1.64759 1.155831 -0.264009 0 3.534098 -0.249307 -1.051656 0 4.613189 -0.412866 -1.072846 0 3.203426 -0.164933 -2.101992 0 3.134327 1.008338 -0.306915 0 4.017858 1.852434 0.275586 0 3.614459 3.008908 1.166751 0 3.709598 3.974166 0.648865 0 4.288477 3.055592 2.03263 0 2.595791 2.925977 1.548342 0 5.521091 1.736756 0.147255 0 5.975573 1.456802 1.108669 0 5.946804 2.714863 -0.118688 0 5.854955 1.019523 -0.604609 0 -3.578051 0.25947 -0.123632 0 -4.318754 1.233274 1.25089 0 -5.411049 1.247991 1.171593 0 -3.939003 2.258624 1.214403 0 -4.029736 0.789451 2.208105 0 -4.302999 1.018762 -1.634837 0 -5.396718 1.02508 -1.577527 0 -3.988332 0.449274 -2.514237 0 -3.93893 2.045364 -1.736334 0 -4.418103 -1.373286 -0.008598 0 -4.125121 -1.867846 0.922167 0 -4.107703 -2.001228 -0.848872 0 -5.506357 -1.251606 -0.028399 0 -1.219219 0.153139 -0.111108 0 1.513055 -3.615618 0.736716 0 0.990336 -4.451538 1.19523 0 3.474498 -2.685288 -0.316496 0 4.493095 -2.799514 -0.682818 0 1.044033 2.538607 -0.471902 0 0.643429 2.965354 0.456642 0 1.7802 3.244421 -0.868532 0 0.210711 2.486139 -1.18131