Gaussian 09 5-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) 548.195911 1 1 AuxInfo=1/0/N:18,43,60,56,58,7,36,54,55,38,5,9,2,15,14,53,4,3,12,1,41,40;24,28,32,23;49,44;22/E:(4,5)(8,9);(1,2,3);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.3,16.3,17.3,18.3,20.3,21.3,22.2;;;/rA:63nC3C3C3C3C3HC3HCHHCHC3CHHCHHHAuP4CHHHCHHHCHHHC3HC3HH2O3HCOHHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s3;s5;;s7;s4;s9;s9;s1s9;s12;s12;s14;s15;s15;s14;s18;s18;s18;s2;s22;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s5s7;s36;s4s7;s38;s15;s40;s41;s41;;s43;s43;s43;s44;s44;s49;s49;s49;s1;s53;s53;s54;s54;s55;s55;s56s58;s56;s58;s60;/rC:-.8616,-.2596,-.1372;.0624,.7337,-.0114;-.3898,2.146,.0273;-1.6766,2.5053,-.4381;.4361,3.1637,.5391;1.4253,2.8986,.9044;-1.2586,4.8334,.119;-1.5986,5.8648,.1505;-2.5722,1.4231,-.9893;-2.3336,1.2671,-2.0516;-3.6254,1.7175,-.9434;-2.3702,.0711,-.2957;-2.8277,-.7096,-.9112;-2.9062,-.0809,1.1006;-3.3996,-1.3153,1.5076;-3.4991,-1.5095,2.5764;-3.1848,-2.1864,.8875;-2.9429,1.085,2.0331;-3.3327,.8074,3.0148;-3.5533,1.8924,1.6119;-1.9342,1.4977,2.1461;2.0974,.2673,.0045;4.3725,-.3197,-.0267;5.4718,.7792,.9548;5.4092,1.7985,.5628;6.5091,.4325,.9015;5.1438,.7852,1.9984;5.139,-.3398,-1.6976;4.6008,-1.0465,-2.3359;6.1922,-.6337,-1.6363;5.0656,.6574,-2.1413;4.702,-1.9998,.6431;4.3598,-2.047,1.6811;5.7715,-2.2312,.6017;4.1447,-2.7387,.06;.0091,4.4913,.5933;.6663,5.2548,1.0006;-2.0935,3.8356,-.3936;-3.0861,4.0932,-.7571;-4.6912,-1.08,1.1821;-5.9622,-.9971,.9023;-6.0129,-.3175,.1586;-6.4832,-2.2643,.4358;-5.876,.7497,-1.0568;-5.9173,-2.6309,-.4269;-6.3984,-2.9699,1.2628;-7.5342,-2.134,.1681;-6.5988,1.3981,-1.0847;-5.6898,.1924,-2.3718;-4.8679,-.5212,-2.2902;-6.5901,-.3274,-2.7172;-5.4138,.9756,-3.0845;-.522,-1.7077,-.0929;-.9121,-2.5758,-1.1275;.1906,-2.2487,.993;-.5713,-3.9295,-1.0964;-1.4641,-2.1832,-1.9781;.5306,-3.6022,1.0275;.4692,-1.5954,1.8144;.1547,-4.4476,-.0199;-.8686,-4.5785,-1.9158;1.0809,-3.9974,1.8773;.417,-5.5016,.0058;/R:/0/N:18,43,24,28,32,60,56,58,7,36,54,55,38,5,9,15,14,53,4,3,12,1,2,22,41,23,40;49,44/E:(3,4,5)(7,8)(11,12);/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.3,23.3,24.2,25.3,26.4,27.2; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-182053.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 54 55 56 57 58 59 60 61 62 63 12 12 12 12 12 1 12 1 12 1 1 12 1 12 12 1 1 12 1 1 1 197 31 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 1 1 16 1 12 16 1 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 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 12.0000000 1.0078250 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 0 1 0 1 1 0 1 0 0 1 1 0 1 1 1 3 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 1 0 1 0 0 1 1 1 1 0 1 1 1 0 0 0 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 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 5 7 9 12 14 15 18 24 28 32 36 38 43 49 53 54 55 56 58 60 6 8 10 11 13 16 17 19 20 21 25 26 27 29 30 31 33 34 35 37 39 40 42 45 46 47 48 50 51 52 57 59 61 62 63 23 41 44 6-311+G(d,p) 22 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 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 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 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 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 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 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 1 No pseudopotential on this center. 41 8 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 8 No pseudopotential on this center. 45 1 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 6 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 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 63 63 63 1.00e+00 60 T Grimme-D3 -0.0761638593 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 0 0 0 0 0 0 0 0 0 0 548.195911 AuxInfo=1/0/N:18,43,60,56,58,7,36,54,55,38,5,9,2,15,14,53,4,3,12,1,41,40;24,28,32,23;49,44;22/E:(4,5)(8,9);(1,2,3);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.3,16.3,17.3,18.3,20.3,21.3,22.2;;;/rA:63nC3C3C3C3C3HC3HCHHCHC3CHHCHHHAuP4CHHHCHHHCHHHC3HC3HH2O3HCOHHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s3;s5;;s7;s4;s9;s9;s1s9;s12;s12;s14;s15;s15;s14;s18;s18;s18;s2;s22;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s5s7;s36;s4s7;s38;s15;s40;s41;s41;;s43;s43;s43;s44;s44;s49;s49;s49;s1;s53;s53;s54;s54;s55;s55;s56s58;s56;s58;s60;/rC:-.8616,-.2596,-.1372;.0624,.7337,-.0114;-.3898,2.146,.0273;-1.6766,2.5053,-.4381;.4361,3.1637,.5391;1.4253,2.8986,.9044;-1.2586,4.8334,.119;-1.5986,5.8648,.1505;-2.5722,1.4231,-.9894;-2.3336,1.2671,-2.0516;-3.6254,1.7175,-.9434;-2.3702,.0711,-.2957;-2.8277,-.7096,-.9112;-2.9062,-.0809,1.1006;-3.3996,-1.3153,1.5077;-3.4991,-1.5095,2.5764;-3.1848,-2.1864,.8875;-2.9429,1.085,2.0331;-3.3327,.8074,3.0148;-3.5533,1.8924,1.6119;-1.9342,1.4977,2.1461;2.0974,.2673,.0045;4.3725,-.3197,-.0266;5.4718,.7792,.9548;5.4092,1.7985,.5628;6.5091,.4325,.9015;5.1438,.7852,1.9984;5.139,-.3398,-1.6976;4.6008,-1.0465,-2.3359;6.1922,-.6337,-1.6363;5.0656,.6574,-2.1413;4.702,-1.9998,.6431;4.3598,-2.047,1.6811;5.7715,-2.2312,.6017;4.1447,-2.7387,.06;.0091,4.4913,.5933;.6663,5.2548,1.0006;-2.0935,3.8356,-.3936;-3.0861,4.0932,-.7572;-4.6912,-1.08,1.1821;-5.9622,-.9971,.9023;-6.0129,-.3175,.1586;-6.4832,-2.2643,.4358;-5.876,.7497,-1.0568;-5.9173,-2.6309,-.4269;-6.3984,-2.9699,1.2628;-7.5342,-2.134,.1681;-6.5988,1.3981,-1.0847;-5.6898,.1924,-2.3718;-4.8679,-.5213,-2.2902;-6.5901,-.3274,-2.7172;-5.4138,.9756,-3.0845;-.522,-1.7077,-.0929;-.9121,-2.5758,-1.1275;.1907,-2.2487,.993;-.5713,-3.9295,-1.0964;-1.4641,-2.1832,-1.9781;.5306,-3.6022,1.0275;.4692,-1.5954,1.8144;.1547,-4.4476,-.0199;-.8686,-4.5785,-1.9158;1.0809,-3.9974,1.8773;.417,-5.5016,.0058;/R:/0/N:18,43,24,28,32,60,56,58,7,36,54,55,38,5,9,15,14,53,4,3,12,1,2,22,41,23,40;49,44/E:(3,4,5)(7,8)(11,12);/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.3,23.3,24.2,25.3,26.4,27.2; 0.1964171 0.0825120 0.0642366 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= 861 861 861 861 861 MxSgAt= 63 MxSgA2= 63. 1 Closed 1 1 1 -1561.27284682056 -1561.99219309847 -0.719346277917 -1563.23521636227 -1.243023263801 -1563.40236168703 -0.167145324760 -1563.44400775042 -0.041646063388 -1563.45431083644 -0.010303086022 -1563.45472465639 -0.000413819946 -1563.45479070334 -0.000066046952 -1563.45479910189 -0.000008398551 -1563.45480010530 -0.000001003408 -1563.45480024539 -0.000000140093 -1563.45480025760 -0.000000012205 -1563.45480025991 -0.000000002308 -1563.45480026022 -0.000000000314 -1563.45480026022 0.000000000005 -1563.45480026018 0.000000000036 -1563.45480026 16 1.467418686607e+03 -9.786064294265e+03 3.660826827926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2354156 IEndB= 2354156 NGot= 5502926848 MDV= 5501361095 LenX= 5501361095 LenY= 5500589333 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. PT8516.300S Tue Sep 5 16:46:33 2023 -10.24299 -10.21507 -10.19876 -10.19785 -10.19599 -10.19379 -10.19372 -10.19153 -10.19042 -10.18957 -10.18900 -10.18895 -10.18873 -10.18872 -10.18844 -10.18785 -10.18729 -10.18584 -10.18432 -10.18366 -10.18292 -10.18188 -6.59059 -4.75169 -4.75168 -4.74902 -4.16146 -2.34860 -2.32909 -2.32830 -1.08908 -1.06785 -0.89617 -0.87187 -0.86330 -0.81714 -0.79441 -0.78789 -0.77063 -0.76055 -0.74635 -0.73571 -0.72751 -0.72222 -0.71895 -0.71641 -0.71624 -0.66309 -0.63786 -0.62021 -0.60623 -0.59724 -0.58272 -0.57316 -0.56875 -0.54960 -0.54103 -0.52887 -0.52061 -0.51361 -0.50205 -0.49363 -0.48156 -0.47632 -0.47185 -0.47057 -0.46774 -0.46557 -0.46472 -0.45905 -0.45182 -0.45150 -0.44565 -0.43831 -0.43487 -0.43156 -0.42570 -0.42544 -0.42531 -0.42153 -0.41529 -0.41081 -0.40752 -0.40156 -0.39528 -0.39296 -0.39054 -0.37403 -0.37253 -0.36995 -0.36757 -0.36696 -0.36558 -0.35767 -0.35119 -0.34047 -0.33431 -0.33205 -0.31399 -0.31033 -0.30423 -0.30297 -0.29399 -0.27968 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0.68815 0.69311 0.69525 0.70146 0.70422 0.70623 0.70645 0.70875 0.70941 0.71716 0.71775 0.72355 0.72491 0.72885 0.73204 0.73580 0.73846 0.74204 0.74714 0.74826 0.74942 0.75611 0.76012 0.76379 0.76888 0.77355 0.77513 0.78135 0.78493 0.79096 0.79292 0.80211 0.80523 0.81001 0.81224 0.82346 0.82395 0.82705 0.83002 0.83376 0.83799 0.84385 0.84672 0.85157 0.85491 0.86423 0.86681 0.87108 0.87261 0.87965 0.88510 0.88611 0.89529 0.90135 0.91242 0.92398 0.92832 0.93936 0.94283 0.94657 0.94925 0.95355 0.96096 0.96332 0.96766 0.97563 0.98559 0.98962 0.99410 1.00309 1.00546 1.01047 1.01963 1.02431 1.02747 1.03400 1.03724 1.04083 1.04753 1.05111 1.05525 1.05852 1.07076 1.07540 1.07806 1.08257 1.09230 1.09350 1.09734 1.10917 1.11380 1.11946 1.12937 1.13206 1.14003 1.14746 1.15660 1.16866 1.17965 1.18288 1.18877 1.19651 1.21336 1.23019 1.23365 1.24010 1.24517 1.25223 1.27108 1.27663 1.28898 1.30139 1.31635 1.31924 1.33040 1.34204 1.34680 1.36191 1.37450 1.39560 1.41435 1.41879 1.42225 1.43169 1.43466 1.43980 1.44334 1.44385 1.44886 1.45504 1.46568 1.47007 1.47877 1.48208 1.49233 1.50093 1.50452 1.50814 1.51431 1.51802 1.52266 1.52723 1.52830 1.53586 1.54674 1.55200 1.55621 1.55647 1.55796 1.56056 1.56621 1.56764 1.56832 1.57092 1.57198 1.57862 1.57937 1.58426 1.58727 1.59138 1.59590 1.60356 1.60946 1.61904 1.62031 1.62355 1.62748 1.62924 1.63328 1.63620 1.64164 1.64388 1.64889 1.65429 1.66098 1.66436 1.67177 1.67639 1.68285 1.68716 1.68938 1.69778 1.71079 1.72023 1.72461 1.72934 1.73492 1.74165 1.74325 1.74897 1.75242 1.75638 1.76109 1.76240 1.76627 1.77967 1.78250 1.79133 1.79728 1.80308 1.80908 1.81211 1.81643 1.82231 1.82684 1.83155 1.84569 1.84793 1.85547 1.85629 1.87804 1.88972 1.89353 1.89887 1.90533 1.91671 1.92056 1.92461 1.92844 1.93490 1.94045 1.95166 1.95542 1.95840 1.95935 1.96799 1.96946 1.97757 1.98402 1.98665 1.98814 1.99625 2.00419 2.00636 2.01894 2.02090 2.02484 2.02696 2.03463 2.03937 2.04631 2.05138 2.05692 2.07252 2.08041 2.09506 2.09822 2.11358 2.11870 2.12957 2.13189 2.14180 2.14476 2.15224 2.15806 2.16710 2.17083 2.18241 2.19318 2.20882 2.21468 2.22714 2.23023 2.23299 2.25293 2.26180 2.27594 2.29720 2.30501 2.30741 2.31283 2.33247 2.34186 2.34958 2.35767 2.36826 2.38330 2.39167 2.39759 2.40018 2.40210 2.41717 2.41869 2.43183 2.43879 2.44063 2.44381 2.44787 2.44958 2.45868 2.47202 2.48078 2.48594 2.48961 2.49701 2.49978 2.50346 2.50669 2.51099 2.51287 2.51431 2.52078 2.52911 2.53983 2.54305 2.56156 2.57479 2.57582 2.57726 2.58474 2.58982 2.59512 2.61445 2.61953 2.63049 2.63414 2.63686 2.65179 2.65914 2.66048 2.66444 2.68115 2.68657 2.69153 2.69328 2.70373 2.71046 2.71796 2.72266 2.72532 2.73747 2.73840 2.74460 2.75172 2.76795 2.77374 2.78314 2.79362 2.80471 2.81163 2.81618 2.81712 2.82540 2.83103 2.83856 2.84317 2.85007 2.85515 2.85604 2.86273 2.86941 2.87298 2.88651 2.89401 2.89620 2.91561 2.91699 2.92752 2.93720 2.94115 2.94627 2.95109 2.96945 2.97414 2.98676 2.99826 3.00252 3.00733 3.02467 3.03065 3.05157 3.07207 3.10543 3.10904 3.12092 3.13776 3.14431 3.15200 3.16398 3.17944 3.18910 3.19310 3.20738 3.21811 3.22563 3.23597 3.26312 3.28289 3.28522 3.28623 3.29529 3.30904 3.36024 3.38491 3.39139 3.41121 3.42243 3.47533 3.50515 3.51988 3.54800 3.55330 3.58403 3.60551 3.64331 3.65905 3.67407 3.70011 3.72415 3.72621 3.72967 3.74437 3.74843 3.75169 3.76264 3.76881 3.77028 3.77677 3.78961 3.79805 3.81519 3.84218 3.87073 3.87688 3.94620 3.97541 3.98104 3.99441 4.00800 4.02769 4.03433 4.07313 4.09068 4.15406 4.15782 4.17799 4.29279 4.30888 4.35004 4.44689 4.60129 4.83527 4.84375 5.05124 5.13102 5.40541 5.47071 5.57322 5.61449 7.20393 14.00876 14.02672 14.11047 23.57301 23.67553 23.76013 23.77402 23.85892 23.88214 23.88647 23.91597 23.91732 23.92406 23.93056 23.95288 23.95570 23.96455 23.98267 23.98992 24.04190 24.04938 24.07755 24.08534 24.09746 24.15878 24.17140 24.18289 43.76871 43.87344 44.08202 49.87421 49.89993 88.08974 163.38418 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 54 55 56 57 58 59 60 61 62 63 C C C C C H C H C H H C H C C H H C H H H Au P C H H H C H H H C H H H C H C H H O H C O H H H H C H H H C C C C H C H C H H H 0.597647 -0.489123 0.221231 0.476010 -0.063346 0.141955 -0.365230 0.142293 -0.815691 0.173228 0.187409 0.634179 0.148657 -0.368972 -0.803205 0.198323 0.215381 -0.654186 0.176564 0.208523 0.223386 0.393303 0.552296 -0.736738 0.206290 0.187947 0.205585 -0.719512 0.204783 0.187331 0.205475 -0.683055 0.207262 0.184668 0.207485 -0.432035 0.141046 -0.195357 0.130613 0.425611 -0.407415 0.455971 -0.295290 -0.439361 0.164589 0.175506 0.176859 0.329449 -0.290925 0.155671 0.170586 0.169970 0.847348 -0.301161 -0.548569 -0.302615 0.139916 -0.396755 0.137768 -0.231864 0.143843 0.143725 0.144725 1.00000 -11.3670 -3.4844 -0.9937 11.9305 -28.3424 -172.5423 -180.4015 1.3997 17.9054 -0.3766 98.7530 -45.4469 -53.3061 1.3997 17.9054 -0.3766 -217.3763 -11.1561 -25.2728 22.7818 -50.5429 -113.2994 33.9329 -13.4518 0.2497 15.5596 -7463.0034 -5618.4324 -1337.0770 269.6199 603.7241 123.0807 67.6841 -38.1286 -12.5418 -2761.4985 -2156.1555 -1260.6707 -130.9301 16.0605 46.4227 GINC-KIMIK6013 EGARCIA 2023-09-05T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-1563.4548003 RMSD=6.936e-09 Dipole=-3.3905716,-1.3018488,-0.4450678 Quadrupole=73.4204236,-33.788667,-39.6317566,1.0406469,13.3122109,-0.2800105 PG=C01 [X(C24H35Au1O2P1)] 0 -0.861604 -0.25956 -0.137203 0 0.062378 0.733715 -0.011356 0 -0.38981 2.146021 0.027326 0 -1.67663 2.505322 -0.43808 0 0.436119 3.163701 0.539079 0 1.425304 2.898644 0.904437 0 -1.258643 4.833361 0.119037 0 -1.598615 5.864832 0.150536 0 -2.572151 1.42312 -0.989354 0 -2.333589 1.267073 -2.051566 0 -3.625411 1.717486 -0.943383 0 -2.370233 0.071101 -0.295736 0 -2.82766 -0.709585 -0.911153 0 -2.906217 -0.08092 1.100613 0 -3.399571 -1.315258 1.507653 0 -3.499124 -1.509456 2.576415 0 -3.184829 -2.186427 0.887466 0 -2.942865 1.084955 2.033109 0 -3.332692 0.807381 3.014827 0 -3.553331 1.892409 1.61193 0 -1.93424 1.497674 2.146061 0 2.097366 0.267326 0.004478 0 4.372486 -0.319686 -0.026646 0 5.471791 0.779226 0.954804 0 5.40919 1.798529 0.56276 0 6.509053 0.432455 0.901505 0 5.143779 0.785195 1.998353 0 5.138975 -0.339781 -1.697622 0 4.600772 -1.046523 -2.335869 0 6.192187 -0.633681 -1.636312 0 5.065634 0.657398 -2.141265 0 4.702011 -1.9998 0.643147 0 4.359826 -2.047043 1.6811 0 5.771522 -2.231172 0.601725 0 4.14472 -2.738656 0.060004 0 0.009055 4.491335 0.593305 0 0.666341 5.254775 1.000604 0 -2.093505 3.835595 -0.393552 0 -3.086109 4.093204 -0.757154 0 -4.691159 -1.079963 1.182123 0 -5.962203 -0.997119 0.902309 0 -6.012857 -0.317546 0.158584 0 -6.483204 -2.264294 0.435754 0 -5.876004 0.74966 -1.056813 0 -5.917335 -2.630946 -0.426939 0 -6.398396 -2.969854 1.262822 0 -7.534176 -2.13397 0.168095 0 -6.598761 1.398087 -1.084734 0 -5.689786 0.192413 -2.371805 0 -4.86787 -0.521253 -2.290203 0 -6.590106 -0.327359 -2.717211 0 -5.413809 0.975566 -3.084511 0 -0.522011 -1.707736 -0.092944 0 -0.912111 -2.575803 -1.127513 0 0.190654 -2.248684 0.993009 0 -0.571309 -3.929517 -1.09644 0 -1.46413 -2.183234 -1.978095 0 0.530624 -3.602185 1.027508 0 0.469204 -1.595431 1.814367 0 0.154656 -4.447615 -0.019916 0 -0.868642 -4.578493 -1.915805 0 1.08086 -3.997381 1.877331 0 0.416971 -5.501602 0.00577