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) 492.17571099999986 1 1 AuxInfo=1/0/N:15,19,48,44,46,4,37,42,43,39,3,12,8,9,7,14,41,1,2;24,28,32,23;36/E:(1,2)(4,5)(8,9);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,16.3,17.3,18.3,19.3;;/rA:51nC3C3C3C3HHC2C3CHHC3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s9;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;s41;s41;s42;s42;s43;s43;s44s46;s44;s46;s48;/rC:2.5525,-2.5134,-.8028;1.5122,-1.9138,-.0707;.5904,-2.7148,.6304;1.7106,-4.6975,-.1878;-.1927,-2.2461,1.218;1.7918,-5.7795,-.2314;1.4321,-.4722,-.0789;.7203,.5982,-.0161;3.5407,-1.5759,-1.4668;3.2911,-1.4688,-2.5293;4.549,-2.0049,-1.4264;3.5081,-.2064,-.8144;3.3474,.6458,-1.4676;3.9283,.0564,.467;4.3494,-1.0087,1.438;5.4084,-.8609,1.6886;3.7907,-.9081,2.3766;4.2227,-2.0244,1.0631;4.0526,1.4647,.9748;3.4314,1.6142,1.8652;5.092,1.6397,1.2833;3.7754,2.2102,.228;-3.6675,-.2001,.0784;-4.6164,1.1879,.8109;-5.6877,.9621,.7944;-4.2928,1.345,1.8435;-4.4267,2.1004,.239;-4.16,-1.6806,1.044;-5.2478,-1.8026,1.0221;-3.6846,-2.5677,.6162;-3.8267,-1.5665,2.0793;-4.3943,-.4497,-1.5873;-4.2022,.4334,-2.203;-3.9292,-1.3183,-2.0614;-5.4743,-.6112,-1.5075;-1.3677,.1481,.0455;.6888,-4.1021,.5599;-.023,-4.7185,1.1008;2.6435,-3.903,-.8591;3.4538,-4.3642,-1.4172;.9985,2.0401,-.0676;1.4446,2.632,-1.2609;.8093,2.8412,1.0709;1.7393,3.9962,-1.2982;1.557,2.0225,-2.1524;1.1142,4.2009,1.0288;.4445,2.386,1.9872;1.584,4.7825,-.1535;2.0902,4.4431,-2.2241;.9836,4.8078,1.9201;1.8175,5.8426,-.1843;/R:/0/N:15,19,24,28,32,48,44,46,4,37,39,42,43,3,12,9,7,14,1,41,2,8,36,23/E:(1,2)(3,4,5)(7,8)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3,22.3,23.2,24.4 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27272.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 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 12 12 12 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 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 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 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 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 (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 41 42 43 44 46 48 5 6 10 11 13 16 17 18 20 21 22 25 26 27 29 30 31 33 34 35 38 40 45 47 49 50 51 23 6-311+G(d,p) 36 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 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 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 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 51 51 51 1.00e+00 60 F Grimme-D3 -0.0608229589 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 0 492.17571099999986 AuxInfo=1/0/N:15,19,48,44,46,4,37,42,43,39,3,12,8,9,7,14,41,1,2;24,28,32,23;36/E:(1,2)(4,5)(8,9);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,16.3,17.3,18.3,19.3;;/rA:51nC3C3C3C3HHC2C3CHHC3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s9;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;s41;s41;s42;s42;s43;s43;s44s46;s44;s46;s48;/rC:2.5525,-2.5134,-.8028;1.5122,-1.9138,-.0708;.5904,-2.7148,.6304;1.7106,-4.6975,-.1878;-.1927,-2.2461,1.218;1.7918,-5.7795,-.2315;1.4321,-.4722,-.0789;.7203,.5982,-.0161;3.5407,-1.5759,-1.4668;3.2911,-1.4688,-2.5294;4.549,-2.0049,-1.4264;3.5081,-.2064,-.8144;3.3474,.6458,-1.4676;3.9283,.0564,.467;4.3494,-1.0087,1.438;5.4084,-.8609,1.6886;3.7907,-.9081,2.3766;4.2227,-2.0244,1.0631;4.0526,1.4647,.9748;3.4314,1.6142,1.8652;5.092,1.6397,1.2834;3.7754,2.2102,.228;-3.6675,-.2001,.0784;-4.6164,1.1879,.8109;-5.6877,.9621,.7944;-4.2928,1.345,1.8435;-4.4266,2.1004,.239;-4.16,-1.6806,1.044;-5.2478,-1.8026,1.0221;-3.6846,-2.5677,.6162;-3.8267,-1.5665,2.0793;-4.3943,-.4497,-1.5873;-4.2022,.4334,-2.203;-3.9292,-1.3183,-2.0614;-5.4743,-.6112,-1.5075;-1.3677,.1481,.0455;.6888,-4.1021,.5599;-.023,-4.7185,1.1008;2.6435,-3.903,-.8591;3.4538,-4.3642,-1.4172;.9985,2.0401,-.0676;1.4446,2.632,-1.2608;.8093,2.8412,1.0709;1.7393,3.9962,-1.2982;1.557,2.0225,-2.1524;1.1142,4.2009,1.0288;.4445,2.386,1.9872;1.584,4.7825,-.1535;2.0902,4.4431,-2.2241;.9836,4.8078,1.9201;1.8175,5.8426,-.1843;/R:/0/N:15,19,24,28,32,48,44,46,4,37,39,42,43,3,12,9,7,14,1,41,2,8,36,23/E:(1,2)(3,4,5)(7,8)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3,22.3,23.2,24.4 0.2114944 0.1470740 0.0960908 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= 727 727 727 727 727 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 1 1 -1329.66223270693 -1329.48244658897 0.179786117959 -1331.40375813827 -1.921311549296 -1331.70705084246 -0.303292704185 -1331.85565136406 -0.148600521607 -1331.88144655432 -0.025795190255 -1331.88411887978 -0.002672325465 -1331.88446908151 -0.000350201724 -1331.88449206925 -0.000022987743 -1331.88449438029 -0.000002311039 -1331.88449477932 -0.000000399030 -1331.88449480264 -0.000000023322 -1331.88449481091 -0.000000008274 -1331.88449481169 -0.000000000773 -1331.88449481171 -0.000000000021 -1331.88449481179 -0.000000000079 -1331.88449481174 0.000000000050 -1331.88449481 17 1.236840584498e+03 -7.763724377270e+03 2.840067335519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1671772 IEndB= 1671772 NGot= 5502926848 MDV= 5501817099 LenX= 5501817099 LenY= 5501271717 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. PT7271.400S Tue Sep 5 15:38:52 2023 -10.21864 -10.21634 -10.21465 -10.20828 -10.20548 -10.20269 -10.19974 -10.19965 -10.19865 -10.19822 -10.19821 -10.19816 -10.19727 -10.19631 -10.19589 -10.19415 -10.18966 -10.18613 -6.60888 -4.76977 -4.76975 -4.76798 -4.18290 -2.37203 -2.35055 -2.35016 -0.90598 -0.88493 -0.85902 -0.82780 -0.80738 -0.80616 -0.78910 -0.76943 -0.75120 -0.74469 -0.72646 -0.72612 -0.72140 -0.68353 -0.65754 -0.63239 -0.62881 -0.61444 -0.58489 -0.57059 -0.55202 -0.54449 -0.50887 -0.50097 -0.50029 -0.49210 -0.48249 -0.47804 -0.47093 -0.46165 -0.46149 -0.46011 -0.45920 -0.45436 -0.44365 -0.43906 -0.43818 -0.43485 -0.43442 -0.43023 -0.41994 -0.41291 -0.40591 -0.40471 -0.39419 -0.39033 -0.38419 -0.38187 -0.38111 -0.37696 -0.37199 -0.37061 -0.36424 -0.35530 -0.34722 -0.33777 -0.32560 -0.32414 -0.31995 -0.29645 -0.28842 -0.27925 -0.27842 -0.25649 -0.24735 -0.10683 -0.07499 -0.04549 -0.03985 -0.03671 -0.02879 -0.02317 -0.02016 -0.01424 -0.00579 0.00319 0.00597 0.00863 0.01470 0.02034 0.02232 0.02530 0.02654 0.02964 0.03053 0.03292 0.03538 0.03789 0.04110 0.04267 0.04674 0.04869 0.05096 0.05487 0.05678 0.05884 0.06330 0.06391 0.07128 0.07155 0.07264 0.07827 0.08156 0.08382 0.08501 0.08713 0.09124 0.09374 0.09518 0.09585 0.09742 0.10062 0.10190 0.10514 0.10846 0.11235 0.11472 0.11757 0.11803 0.12300 0.12481 0.12637 0.12970 0.13097 0.13160 0.13437 0.13524 0.13870 0.13996 0.14296 0.14698 0.14818 0.15229 0.15389 0.15550 0.15886 0.15963 0.16124 0.16211 0.16773 0.16920 0.17392 0.17732 0.17914 0.18039 0.18398 0.18482 0.18542 0.18686 0.18926 0.19130 0.19537 0.19771 0.19999 0.20115 0.20292 0.20530 0.20867 0.20914 0.21083 0.21566 0.21971 0.22124 0.22284 0.22495 0.22729 0.22954 0.23084 0.23521 0.23587 0.23682 0.23965 0.24231 0.24587 0.24764 0.24925 0.25380 0.25690 0.25869 0.26117 0.26206 0.26743 0.27051 0.27211 0.27580 0.27810 0.28025 0.28174 0.28406 0.28636 0.28830 0.29281 0.29735 0.29883 0.30104 0.30457 0.30840 0.31464 0.31524 0.31996 0.32273 0.32389 0.32663 0.32891 0.33140 0.33410 0.33648 0.34142 0.34392 0.34545 0.34675 0.35354 0.36170 0.37013 0.37161 0.37432 0.38348 0.38467 0.40432 0.40734 0.41409 0.42204 0.42578 0.43787 0.44652 0.44797 0.45910 0.47358 0.48343 0.49041 0.49596 0.50477 0.50786 0.51050 0.51249 0.51734 0.51939 0.52351 0.52648 0.52866 0.53052 0.53301 0.53987 0.54179 0.54501 0.54646 0.55399 0.56005 0.56743 0.56997 0.57848 0.58484 0.58763 0.59409 0.60056 0.60291 0.60518 0.60954 0.61584 0.61861 0.62038 0.62170 0.62686 0.62963 0.63821 0.63964 0.64161 0.64463 0.64746 0.65408 0.65900 0.66655 0.67136 0.67232 0.67458 0.67994 0.68114 0.68733 0.69390 0.69436 0.69779 0.69883 0.70139 0.70560 0.70767 0.70995 0.71328 0.71691 0.72509 0.72677 0.73136 0.73764 0.74067 0.74226 0.74302 0.74802 0.75020 0.75386 0.76545 0.76906 0.77142 0.77680 0.77989 0.78430 0.79213 0.79702 0.80124 0.80955 0.81507 0.81694 0.81928 0.82641 0.83052 0.83191 0.83841 0.84254 0.84349 0.85087 0.85532 0.86044 0.87509 0.87695 0.88004 0.88488 0.89308 0.90397 0.90999 0.92092 0.92350 0.93525 0.93810 0.94654 0.95805 0.96069 0.96410 0.96909 0.97575 0.98386 0.99136 0.99743 1.00798 1.01224 1.02003 1.02158 1.03050 1.03395 1.04331 1.04755 1.05802 1.06032 1.07062 1.07737 1.08649 1.09325 1.09516 1.10613 1.11030 1.12161 1.12654 1.13278 1.14614 1.14973 1.16221 1.17419 1.18930 1.22222 1.22637 1.23391 1.24579 1.25980 1.28223 1.29329 1.29625 1.32247 1.34936 1.36035 1.36503 1.37322 1.39177 1.39490 1.41461 1.42226 1.42800 1.42963 1.43186 1.43407 1.44501 1.45860 1.46414 1.46971 1.48487 1.48907 1.49247 1.50398 1.50777 1.52426 1.52735 1.53875 1.54845 1.55277 1.55356 1.55624 1.55798 1.55923 1.56024 1.56146 1.56407 1.56743 1.58109 1.58273 1.58584 1.58784 1.59672 1.60010 1.61006 1.61310 1.61486 1.62578 1.63522 1.63969 1.64264 1.64855 1.65248 1.66342 1.66806 1.67288 1.68899 1.69630 1.70333 1.70870 1.71461 1.72183 1.72550 1.72968 1.73971 1.74323 1.74398 1.74835 1.75201 1.75455 1.76785 1.77365 1.78590 1.79289 1.79593 1.80276 1.80457 1.80888 1.81421 1.83078 1.83355 1.85639 1.85916 1.87919 1.88239 1.88953 1.89175 1.90295 1.90855 1.90964 1.91317 1.92028 1.93035 1.93782 1.94168 1.94883 1.95728 1.96267 1.96558 1.97172 1.97447 1.98089 1.99719 2.00804 2.00932 2.01339 2.02518 2.02701 2.02971 2.04516 2.05600 2.06565 2.06856 2.07907 2.09612 2.11737 2.11976 2.13564 2.14486 2.15038 2.15868 2.16160 2.16516 2.17428 2.18705 2.21584 2.21875 2.22380 2.25410 2.26752 2.28599 2.29364 2.30141 2.32237 2.33206 2.33774 2.36945 2.37135 2.39060 2.39942 2.40842 2.41402 2.41846 2.42430 2.42977 2.43482 2.43554 2.43943 2.45422 2.46717 2.47450 2.48269 2.48676 2.49250 2.49474 2.49901 2.50956 2.51382 2.52193 2.53553 2.54017 2.54637 2.55863 2.56784 2.57929 2.58915 2.60628 2.61298 2.61854 2.62047 2.62855 2.63600 2.64449 2.65396 2.66711 2.67249 2.67691 2.68082 2.68694 2.69147 2.70679 2.71873 2.72853 2.73479 2.74243 2.74594 2.75806 2.76547 2.77234 2.77853 2.78483 2.79476 2.80325 2.80710 2.81156 2.82053 2.82803 2.83424 2.83992 2.84958 2.85593 2.86986 2.87765 2.88565 2.89609 2.90309 2.91213 2.91818 2.93724 2.94165 2.94754 2.95499 2.97349 2.98839 3.00239 3.01595 3.02206 3.04730 3.07217 3.08958 3.09803 3.11469 3.13224 3.14703 3.16444 3.17884 3.18368 3.21162 3.25130 3.27502 3.27917 3.29108 3.32213 3.34817 3.35332 3.36037 3.37813 3.40547 3.42923 3.48627 3.50429 3.53266 3.54719 3.56379 3.60208 3.62409 3.65124 3.69204 3.71388 3.71547 3.72047 3.74130 3.74346 3.75424 3.75942 3.79698 3.81047 3.82480 3.84376 3.85747 3.97537 4.00600 4.01418 4.02958 4.06207 4.11627 4.14214 4.15899 4.21115 4.25566 4.30198 4.39371 4.43775 4.82245 4.82669 7.17591 13.99355 14.00459 14.07722 23.51623 23.64962 23.72571 23.75550 23.87492 23.90549 23.90686 23.91437 23.92532 23.94284 23.94533 23.95625 23.96004 23.98263 24.03078 24.03823 24.07031 24.07185 24.12408 24.15416 24.16155 24.45332 43.76043 43.83707 43.99248 88.03526 163.35272 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 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 C C C C H C H C H H H 0.231489 0.593059 -0.260641 -0.297856 0.155803 0.155994 0.356514 -0.112905 -1.157682 0.200283 0.196945 0.302810 0.159493 0.339864 -0.768223 0.184270 0.182843 0.186121 -0.543291 0.189561 0.178349 0.171422 0.497370 -0.678691 0.193172 0.210862 0.212279 -0.711119 0.194082 0.212282 0.214223 -0.687163 0.211573 0.210842 0.194438 0.589383 -0.436153 0.154491 -0.140790 0.147668 1.496724 -0.921043 -0.521446 -0.381446 0.156690 -0.453408 0.146141 -0.204628 0.149510 0.150104 0.149829 1.00000 -2.1326 -1.8608 0.6256 2.8986 -89.6956 -137.4119 -155.5167 0.8098 -4.1749 1.3416 37.8458 -9.8705 -27.9753 0.8098 -4.1749 1.3416 -281.0840 -2.5191 -6.2207 -21.2339 -29.3745 1.7978 -57.3423 21.4538 -0.6307 11.0284 -6489.9103 -5107.8078 -982.0908 -8.6955 100.7177 73.6910 -26.6085 37.9435 -47.5510 -2162.1296 -1381.8927 -1114.5779 24.0840 -72.9580 39.7893 GINC-KIMIK6007 EGARCIA 2023-09-05T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-1331.8844948 RMSD=6.771e-09 Dipole=-1.6375274,-0.6282467,0.2253363 Quadrupole=28.1374372,-7.338497,-20.7989402,0.602093,-3.1039452,0.997433 PG=C01 [X(C22H27Au1P1)] 0 2.55253 -2.513418 -0.802841 0 1.512169 -1.913773 -0.070753 0 0.590378 -2.714786 0.630418 0 1.710562 -4.69755 -0.187783 0 -0.192722 -2.246124 1.217969 0 1.791841 -5.77954 -0.231451 0 1.432112 -0.472176 -0.078876 0 0.7203 0.598163 -0.016059 0 3.540724 -1.575883 -1.46685 0 3.291065 -1.468809 -2.529354 0 4.549038 -2.004875 -1.426413 0 3.508133 -0.206414 -0.814437 0 3.347414 0.645832 -1.467562 0 3.928294 0.05643 0.466959 0 4.349434 -1.00873 1.437968 0 5.408373 -0.860903 1.688571 0 3.79066 -0.908084 2.376616 0 4.222741 -2.024435 1.063129 0 4.052562 1.464729 0.97482 0 3.431411 1.614174 1.865211 0 5.092042 1.639712 1.283354 0 3.775402 2.21015 0.227979 0 -3.667515 -0.200122 0.078366 0 -4.616362 1.187904 0.810903 0 -5.687686 0.96208 0.79437 0 -4.292799 1.345 1.843539 0 -4.426648 2.100412 0.238985 0 -4.159978 -1.680594 1.043994 0 -5.247839 -1.802596 1.022064 0 -3.684634 -2.567735 0.616162 0 -3.82669 -1.566504 2.079345 0 -4.394326 -0.449667 -1.587299 0 -4.202181 0.43337 -2.202983 0 -3.929201 -1.318334 -2.061434 0 -5.474323 -0.611187 -1.5075 0 -1.367726 0.148094 0.045544 0 0.688762 -4.102136 0.55992 0 -0.022978 -4.718503 1.100761 0 2.643546 -3.902988 -0.859062 0 3.453755 -4.364152 -1.417157 0 0.998485 2.040081 -0.067562 0 1.444635 2.63198 -1.260849 0 0.809269 2.841231 1.070924 0 1.739272 3.996236 -1.298248 0 1.556954 2.022464 -2.152442 0 1.114205 4.200857 1.028766 0 0.44453 2.385991 1.987218 0 1.583967 4.782466 -0.153496 0 2.090221 4.44309 -2.224073 0 0.983633 4.807804 1.920106 0 1.817547 5.842596 -0.184299