Gaussian 09 7-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) 556.035711 1 1 AuxInfo=1/0/N:12,16,44,34,4,3,36,8,39,2,1,7,11,9,38,42,41;21,25,29,20;50,45;33/E:(1,2);(1,2,3);;/CRV:4.3,5.3,6.3,7.3,8.2,10.3,11.3,12.3,13.3,16.3,17.2;;;/rA:53nC3C3C3C3HHC3C3CHC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBrCHH2O3HCOHHHHCHHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s7s9;;s12;s12;s12;;s16;s16;s16;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;s8s20;s3s4;s34;s1s4;s36;s8;s11s12s16;s39;s9;s41;s42;s42;;s44;s44;s44;s45;s45;s50;s50;s50;/rC:1.1574,2.5065,1.1606;.8787,1.1444,.9264;1.8043,.1828,1.3447;3.2655,1.9535,2.1623;1.6086,-.8772,1.2182;4.1925,2.2525,2.6429;-.4616,1.0461,.2624;-.9386,-.1438,-.2472;.0446,3.2999,.6098;-.1732,4.3097,.953;-.981,2.4175,.1995;-3.3432,2.6869,.8892;-3.0816,3.2988,1.7595;-4.3413,2.9793,.5471;-3.3779,1.6391,1.1986;-2.3172,4.3941,-.6828;-3.3036,4.6528,-1.0803;-2.1166,5.0668,.1584;-1.5754,4.5843,-1.4658;1.0722,-4.0432,-.7385;-.0008,-5.4942,-.4023;.5602,-6.424,-.5415;-.3706,-5.4422,.6256;-.8555,-5.4786,-1.0843;2.5271,-4.2667,.3588;3.0029,-5.2345,.1701;3.247,-3.4644,.174;2.2053,-4.2163,1.4029;1.7185,-4.3146,-2.4352;.891,-4.28,-3.1494;2.4305,-3.5226,-2.6838;2.2176,-5.2869,-2.5013;.0081,-1.9765,-.4513;2.992,.5951,1.9559;3.7076,-.1537,2.2839;2.3427,2.9233,1.7628;2.5378,3.9802,1.9249;-2.7379,-.2597,-.9963;-2.3215,2.9173,-.2544;-2.6433,2.3235,-1.1134;.4604,3.5582,-.6219;.9991,3.8481,-1.8083;1.1973,4.8374,-1.7862;2.2332,3.1171,-2.0031;1.5339,6.4082,-1.5856;2.9557,3.3521,-1.2162;1.9851,2.0556,-1.9674;2.6431,3.3697,-2.9843;.9923,6.9571,-2.1765;1.3241,6.8403,-.2292;1.9541,6.2064,.3984;1.6301,7.884,-.1051;.2762,6.7263,.0735;/R:/0/N:12,16,44,21,25,29,34,4,3,36,39,2,1,11,7,9,8,33,38,42,20,41;50,45/E:(1,2)(4,5,6);/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,18.2,20.3,21.4,22.2; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-202855.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 44 45 46 47 48 49 50 51 52 53 12 12 12 12 1 1 12 12 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 1 1 16 1 12 16 1 1 1 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 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 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 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 1 1 0 1 0 0 1 1 1 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 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 11 12 16 21 25 29 34 36 39 44 50 5 6 10 13 14 15 17 18 19 22 23 24 26 27 28 30 31 32 35 37 40 41 43 46 47 48 49 51 52 53 20 42 45 6-311+G(d,p) 33 SDD 38 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 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 15 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 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 34 6 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 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 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 8 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 8 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 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 53 53 53 1.00e+00 60 F Grimme-D3 -0.0652358652 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 0 0 0 0 0 0 0 0 0 0 556.035711 AuxInfo=1/0/N:12,16,44,34,4,3,36,8,39,2,1,7,11,9,38,42,41;21,25,29,20;50,45;33/E:(1,2);(1,2,3);;/CRV:4.3,5.3,6.3,7.3,8.2,10.3,11.3,12.3,13.3,16.3,17.2;;;/rA:53nC3C3C3C3HHC3C3CHC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBrCHH2O3HCOHHHHCHHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s7s9;;s12;s12;s12;;s16;s16;s16;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;s8s20;s3s4;s34;s1s4;s36;s8;s11s12s16;s39;s9;s41;s42;s42;;s44;s44;s44;s45;s45;s50;s50;s50;/rC:1.1574,2.5065,1.1606;.8787,1.1444,.9264;1.8043,.1828,1.3447;3.2655,1.9535,2.1623;1.6086,-.8772,1.2182;4.1925,2.2525,2.6429;-.4616,1.0461,.2624;-.9386,-.1438,-.2472;.0446,3.2999,.6098;-.1732,4.3097,.953;-.981,2.4175,.1995;-3.3432,2.6869,.8893;-3.0816,3.2988,1.7595;-4.3413,2.9793,.5471;-3.3779,1.6391,1.1986;-2.3172,4.3941,-.6828;-3.3036,4.6528,-1.0803;-2.1166,5.0668,.1584;-1.5754,4.5843,-1.4658;1.0722,-4.0432,-.7385;-.0008,-5.4942,-.4023;.5602,-6.424,-.5415;-.3706,-5.4422,.6256;-.8555,-5.4786,-1.0843;2.5271,-4.2667,.3588;3.0029,-5.2345,.1701;3.247,-3.4644,.174;2.2053,-4.2163,1.4029;1.7185,-4.3146,-2.4352;.891,-4.28,-3.1494;2.4305,-3.5226,-2.6838;2.2176,-5.2869,-2.5013;.0081,-1.9765,-.4513;2.992,.5951,1.9559;3.7076,-.1536,2.2839;2.3427,2.9233,1.7628;2.5378,3.9802,1.9249;-2.7379,-.2597,-.9963;-2.3215,2.9173,-.2544;-2.6433,2.3235,-1.1134;.4604,3.5582,-.6219;.9991,3.8481,-1.8083;1.1973,4.8374,-1.7862;2.2332,3.1171,-2.0031;1.5339,6.4082,-1.5856;2.9557,3.3521,-1.2162;1.9851,2.0556,-1.9674;2.6431,3.3697,-2.9843;.9923,6.9571,-2.1765;1.3241,6.8403,-.2292;1.954,6.2064,.3984;1.6301,7.884,-.1051;.2762,6.7263,.0735;/R:/0/N:12,16,44,21,25,29,34,4,3,36,39,2,1,11,7,9,8,33,38,42,20,41;50,45/E:(1,2)(4,5,6);/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,18.2,20.3,21.4,22.2; 0.2230212 0.0892955 0.0730982 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= 695 698 698 698 701 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 1 1 -1343.21716952717 -1343.29128409727 -0.074114570106 -1344.72231641321 -1.431032315937 -1344.84642116099 -0.124104747784 -1344.89893692659 -0.052515765599 -1344.90963328127 -0.010696354675 -1344.91041009844 -0.000776817175 -1344.91056255048 -0.000152452036 -1344.91057884157 -0.000016291088 -1344.91058041349 -0.000001571927 -1344.91058064956 -0.000000236067 -1344.91058067131 -0.000000021756 -1344.91058067424 -0.000000002921 -1344.91058067430 -0.000000000067 -1344.91058067447 -0.000000000166 -1344.91058067451 -0.000000000040 -1344.91058067 16 1.241094542641e+03 -7.707452861354e+03 2.810767755031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1610008 IEndB= 1610008 NGot= 5502926848 MDV= 5501858381 LenX= 5501858381 LenY= 5501333481 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. PT5409.400S Thu Sep 7 17:19:59 2023 -10.24203 -10.24097 -10.22309 -10.20878 -10.20407 -10.20268 -10.20044 -10.19552 -10.19551 -10.19505 -10.19445 -10.19404 -10.19255 -10.19110 -10.18103 -10.17957 -6.60196 -4.76296 -4.76294 -4.76071 -4.18281 -2.37148 -2.34999 -2.34884 -1.08291 -1.06376 -0.91947 -0.86087 -0.82727 -0.81460 -0.80239 -0.78054 -0.73941 -0.73843 -0.72328 -0.72305 -0.72233 -0.71739 -0.70565 -0.65679 -0.64680 -0.60744 -0.58834 -0.58009 -0.57332 -0.55089 -0.54637 -0.52770 -0.50884 -0.49989 -0.48584 -0.47722 -0.47480 -0.47404 -0.46715 -0.46344 -0.45870 -0.45841 -0.45743 -0.45285 -0.44515 -0.43260 -0.43184 -0.43052 -0.42776 -0.41979 -0.41708 -0.41386 -0.40699 -0.40260 -0.38996 -0.38226 -0.37912 -0.37568 -0.37316 -0.37066 -0.36876 -0.36423 -0.35828 -0.35661 -0.33598 -0.33251 -0.32985 -0.32600 -0.32490 -0.32122 -0.31923 -0.30108 -0.29050 -0.26162 -0.25491 -0.25249 -0.12390 -0.04871 -0.03821 -0.02683 -0.02129 -0.02015 -0.01715 -0.01534 -0.00231 -0.00001 0.00318 0.01381 0.01843 0.02044 0.02269 0.02326 0.02853 0.03058 0.03200 0.03415 0.03714 0.03895 0.04431 0.04569 0.04666 0.05223 0.05433 0.05639 0.06050 0.06313 0.06561 0.06870 0.07010 0.07588 0.07733 0.07898 0.08123 0.08614 0.08675 0.09074 0.09209 0.09248 0.09693 0.09712 0.09805 0.10370 0.10551 0.10647 0.10864 0.11042 0.11235 0.11587 0.12074 0.12476 0.12562 0.12716 0.13311 0.13421 0.13542 0.13981 0.14221 0.14455 0.14594 0.14791 0.15211 0.15299 0.15567 0.15838 0.16110 0.16224 0.16591 0.16917 0.17052 0.17526 0.17581 0.17845 0.18203 0.18346 0.18560 0.18659 0.19137 0.19487 0.19554 0.19912 0.20137 0.20222 0.20636 0.20909 0.21019 0.21303 0.21442 0.21765 0.22002 0.22270 0.22453 0.22850 0.22979 0.23471 0.23630 0.23954 0.23996 0.24467 0.24778 0.25091 0.25221 0.25572 0.25748 0.26115 0.26134 0.26492 0.26784 0.27288 0.27451 0.27735 0.28026 0.28709 0.28746 0.28883 0.29094 0.29656 0.29690 0.29930 0.30207 0.30662 0.31060 0.31301 0.31583 0.31985 0.32419 0.33260 0.33751 0.33929 0.34276 0.34526 0.34701 0.35183 0.35800 0.36740 0.36804 0.37282 0.38301 0.39202 0.39526 0.39614 0.40655 0.40895 0.40975 0.42004 0.42433 0.43054 0.43952 0.44466 0.44702 0.46437 0.47154 0.47736 0.48337 0.48829 0.50314 0.50407 0.50895 0.51280 0.51526 0.51846 0.52041 0.52520 0.52805 0.53163 0.53410 0.54045 0.54240 0.54796 0.55033 0.55265 0.55786 0.55906 0.56779 0.57353 0.57634 0.58421 0.58869 0.59034 0.60095 0.60249 0.60499 0.61356 0.61787 0.62690 0.63127 0.63482 0.63815 0.63916 0.64478 0.64702 0.64975 0.65126 0.65589 0.66050 0.66416 0.66719 0.67237 0.67418 0.67502 0.68121 0.68517 0.68988 0.69475 0.69942 0.70326 0.70462 0.70922 0.71024 0.71203 0.72119 0.72428 0.73023 0.73262 0.73555 0.73836 0.74075 0.74868 0.75270 0.75740 0.76773 0.77122 0.77546 0.77866 0.78550 0.79048 0.79683 0.80454 0.81207 0.81680 0.82448 0.83020 0.83278 0.84113 0.85319 0.85807 0.86022 0.87559 0.87977 0.88681 0.89752 0.90152 0.90237 0.90984 0.92484 0.92803 0.93203 0.93738 0.94603 0.94983 0.95436 0.95910 0.96021 0.96990 0.98148 0.98361 0.99830 1.00282 1.00554 1.02009 1.02274 1.02710 1.03342 1.04186 1.04616 1.05212 1.05597 1.06148 1.06827 1.07979 1.09075 1.10002 1.10115 1.10838 1.11684 1.12497 1.13213 1.14483 1.16381 1.17169 1.17445 1.19305 1.19638 1.20715 1.21992 1.22499 1.23527 1.24056 1.24624 1.27156 1.27727 1.29901 1.31841 1.33093 1.33967 1.35871 1.37737 1.40735 1.40759 1.41873 1.42327 1.42479 1.42572 1.43122 1.43447 1.43914 1.44977 1.45752 1.46045 1.46604 1.47349 1.47497 1.48110 1.49508 1.50962 1.51141 1.51975 1.52975 1.53385 1.53695 1.54458 1.55232 1.55654 1.55760 1.55891 1.56029 1.56212 1.56673 1.56897 1.57341 1.58032 1.58896 1.59472 1.59578 1.59901 1.60430 1.61360 1.61785 1.62998 1.63600 1.64120 1.64393 1.64773 1.64863 1.65780 1.66567 1.66672 1.67591 1.68560 1.68928 1.69655 1.71264 1.71509 1.72325 1.72468 1.73718 1.74484 1.74661 1.74917 1.75325 1.76159 1.77488 1.78130 1.79636 1.79986 1.80456 1.81132 1.81520 1.82825 1.83470 1.84972 1.86286 1.87117 1.87938 1.88220 1.89313 1.89927 1.90306 1.91059 1.92832 1.93878 1.94934 1.95796 1.96721 1.96879 1.97475 1.98324 1.98759 2.00474 2.01002 2.01425 2.01819 2.02059 2.02681 2.03487 2.05322 2.06236 2.07877 2.09356 2.10701 2.11085 2.11558 2.12488 2.13710 2.13878 2.15046 2.15991 2.16272 2.16521 2.17059 2.17557 2.18627 2.20933 2.21968 2.22356 2.22569 2.27128 2.28500 2.29362 2.30160 2.31293 2.33041 2.34478 2.35999 2.36538 2.38048 2.39752 2.41670 2.42601 2.43023 2.43279 2.43476 2.43849 2.44345 2.45236 2.46402 2.47027 2.47609 2.48299 2.48852 2.49190 2.49402 2.49770 2.50317 2.50870 2.51230 2.51817 2.51964 2.52396 2.53283 2.54826 2.55054 2.56322 2.56665 2.57998 2.59271 2.60986 2.61554 2.62787 2.64138 2.64995 2.65392 2.66110 2.67556 2.68044 2.68384 2.68937 2.69585 2.70296 2.71011 2.71713 2.72655 2.73828 2.74501 2.76372 2.77174 2.78988 2.81027 2.81824 2.82403 2.83118 2.83356 2.84718 2.85336 2.85882 2.86915 2.87495 2.88126 2.90099 2.90986 2.91759 2.92036 2.93135 2.94286 2.94964 2.95734 2.96367 2.97921 3.00173 3.01844 3.04421 3.07287 3.08237 3.09669 3.12616 3.14805 3.15468 3.16077 3.18440 3.20495 3.20908 3.22282 3.22384 3.25171 3.26870 3.27371 3.27963 3.29486 3.34317 3.37485 3.40564 3.42023 3.46857 3.54191 3.59861 3.62542 3.65990 3.69416 3.70497 3.71582 3.71926 3.72553 3.74190 3.74468 3.76137 3.76672 3.76940 3.77358 3.78988 3.81234 3.81686 3.81813 3.83094 3.87275 3.95392 3.97809 4.01704 4.02452 4.03547 4.05511 4.10900 4.19772 4.23475 4.32141 4.42697 4.61836 4.83711 5.02895 5.13722 5.35220 5.47705 5.56196 5.62764 7.17251 13.99365 14.01049 14.08207 20.61817 23.48863 23.67029 23.82851 23.83333 23.87164 23.88926 23.90704 23.90861 23.91572 23.94090 23.96166 23.96900 23.97717 24.02548 24.03950 24.06295 24.07758 24.16427 43.70979 43.80480 44.00115 49.85340 49.92347 88.03748 163.34725 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 C C C C H H C C 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 C H H O H C O H H H H C H H H 0.197038 0.288491 -0.241174 -0.342903 0.165711 0.147142 0.235238 -0.748655 -0.855171 0.227053 0.667382 -0.732305 0.159676 0.161155 0.160037 -0.445071 0.163073 0.150961 0.152021 0.616861 -0.705361 0.192123 0.207354 0.208870 -0.678339 0.190383 0.208542 0.212492 -0.703621 0.208561 0.206040 0.191887 0.501187 -0.042812 0.145881 -0.169972 0.136644 -0.002501 -0.385372 0.170610 0.453396 -0.369727 0.452319 -0.333823 -0.455021 0.179789 0.182218 0.175562 0.309617 -0.307017 0.163248 0.167557 0.162729 1.00000 5.1971 5.2092 -3.5813 8.1836 -154.4840 -31.9538 -166.2939 -9.2904 -2.4466 -2.9990 -36.9068 85.6234 -48.7167 -9.2904 -2.4466 -2.9990 -124.2388 48.2193 52.1259 58.5921 -87.7123 31.9733 -26.2059 -82.1189 -79.6966 8.6807 -3759.5549 -7015.1570 -1713.2009 89.9476 -128.3007 195.6984 -558.4503 -260.9763 -304.6185 -2456.0740 -871.7011 -1995.0022 -31.2778 -103.8249 81.7203 GINC-KIMIK6015 ACATAFFO 2023-09-07T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-1344.9105807 RMSD=7.436e-09 Dipole=1.1169307,0.6101821,-1.1138443 Quadrupole=-27.439275,63.6589318,-36.2196569,-6.9071654,-1.8189642,-2.2296995 PG=C01 [X(C18H30Au1Br1O2P1)] 0 1.157393 2.506455 1.160641 0 0.878685 1.144365 0.926391 0 1.804264 0.182832 1.344698 0 3.265457 1.953527 2.162329 0 1.608564 -0.877223 1.218243 0 4.192538 2.252505 2.642898 0 -0.461559 1.046112 0.262444 0 -0.938563 -0.143827 -0.24725 0 0.044597 3.299936 0.609756 0 -0.173245 4.309718 0.953016 0 -0.981012 2.41753 0.199532 0 -3.343181 2.686937 0.889254 0 -3.081622 3.298808 1.759517 0 -4.341312 2.97929 0.547053 0 -3.377893 1.63908 1.198577 0 -2.317168 4.394082 -0.682794 0 -3.303587 4.652848 -1.080331 0 -2.116643 5.066827 0.15842 0 -1.575355 4.584331 -1.465798 0 1.072197 -4.04317 -0.738521 0 -0.000804 -5.494181 -0.40234 0 0.560169 -6.424024 -0.541502 0 -0.370573 -5.442159 0.625575 0 -0.855525 -5.478633 -1.084295 0 2.527104 -4.26668 0.358819 0 3.002941 -5.234541 0.170086 0 3.247042 -3.464365 0.173984 0 2.205314 -4.216335 1.40294 0 1.718521 -4.314598 -2.435195 0 0.89102 -4.27999 -3.149374 0 2.430511 -3.522557 -2.68379 0 2.217582 -5.286905 -2.501268 0 0.008121 -1.976486 -0.451319 0 2.992022 0.595114 1.955876 0 3.707586 -0.153647 2.283938 0 2.342676 2.923324 1.762827 0 2.537802 3.980213 1.924931 0 -2.737888 -0.25973 -0.99628 0 -2.321454 2.917283 -0.254368 0 -2.643345 2.323476 -1.113386 0 0.460371 3.558165 -0.621938 0 0.999094 3.848135 -1.808269 0 1.197323 4.837363 -1.786165 0 2.233209 3.117108 -2.003116 0 1.533896 6.408195 -1.585576 0 2.955665 3.352146 -1.216233 0 1.985086 2.055555 -1.967438 0 2.643065 3.369726 -2.984263 0 0.992305 6.957087 -2.176463 0 1.324082 6.840287 -0.229213 0 1.954049 6.206381 0.39843 0 1.630136 7.883955 -0.10511 0 0.276219 6.726307 0.07345