Gaussian 09 17-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) 432.1222109999999 1 1 AuxInfo=1/0/N:26,30,41,37,39,35,36,6,4,9,1,34,5,11;14,15,16,13;12/E:(1,2)(4,5)(6,7);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.3,12.3,13.3;;/rA:44CHHC3C3CHHC3HCAuP4CCCHHHHHHHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s1;s4;s5;s6;s6;s6;s9;s1s9;s4;s12;s13;s13;s13;s16;s16;s16;s14;s14;s14;s15;s15;s15;s11;s26;s26;s26;s11;s30;s30;s30;s5;s34;s34;s35;s35;s36;s36;s37s39;s37;s39;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12390.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB #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 12 1 1 12 12 12 1 1 12 1 12 197 31 12 12 12 1 1 1 1 1 1 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 196.9666000 30.9737634 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 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 1 1 0 0 0 1 1 0 1 0 3 1 0 0 0 1 1 1 1 1 1 1 1 1 0 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 (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 4 5 6 9 11 14 15 16 26 30 34 35 36 37 39 41 2 3 7 8 10 17 18 19 20 21 22 23 24 25 27 28 29 31 32 33 38 40 42 43 44 13 6-311+G(d,p) 12 SDD 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 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 6 No pseudopotential on this center. 12 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 13 15 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 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 1 No pseudopotential on this center. 21 1 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 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 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 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 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 44 44 44 1.00e+00 60 F Grimme-D3 -0.0483631744 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 0 432.1222109999999 AuxInfo=1/0/N:26,30,41,37,39,35,36,6,4,9,1,34,5,11;14,15,16,13;12/E:(1,2)(4,5)(6,7);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.3,12.3,13.3;;/rA:44CHHC3C3CHHC3HCAuP4CCCHHHHHHHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s1;s4;s5;s6;s6;s6;s9;s1s9;s4;s12;s13;s13;s13;s16;s16;s16;s14;s14;s14;s15;s15;s15;s11;s26;s26;s26;s11;s30;s30;s30;s5;s34;s34;s35;s35;s36;s36;s37s39;s37;s39;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.103300 0.000000 1.105673 1.794645 0.000000 1.471575 2.161602 2.189465 0.000000 2.477315 3.061916 3.352341 1.355757 0.000000 2.918860 3.441726 3.826371 2.538555 1.598409 0.000000 3.806133 4.115381 4.799948 3.341169 2.206239 1.101112 0.000000 3.500636 4.231789 4.199748 3.101206 2.204494 1.104853 1.799883 0.000000 2.286127 2.593258 3.160016 2.704195 2.451065 1.460415 2.131764 2.146470 0.000000 2.777624 2.628430 3.713411 3.310695 3.088921 2.205756 2.422770 3.067564 1.098657 0.000000 1.797358 2.360338 2.209378 2.761600 3.078393 2.517261 3.437910 2.808837 1.420927 2.165544 0.000000 2.989101 3.482373 3.057616 2.074149 3.044724 4.507519 5.230910 4.902689 4.764737 5.315219 4.572448 0.000000 5.183919 5.563640 4.979493 4.402756 5.271675 6.785622 7.464034 7.089431 7.088572 7.618061 6.788501 2.328928 0.000000 6.373223 6.955530 6.171925 5.397115 5.988466 7.466639 8.128458 7.543344 8.026920 8.705804 7.759757 3.502049 1.841435 0.000000 6.253000 6.371284 6.236454 5.419133 6.156934 7.732784 8.222126 8.207013 8.062993 8.402957 7.975398 3.499586 1.841873 2.914013 0.000000 5.802714 6.124976 5.274484 5.440964 6.542706 7.921884 8.723936 8.196396 7.955320 8.475779 7.362495 3.520619 1.841416 2.914825 2.913900 0.000000 5.663713 6.128889 4.988169 5.412395 6.532145 7.796468 8.687858 7.948252 7.793147 8.412344 7.053302 3.670267 2.439670 3.137483 3.883708 1.102175 0.000000 6.894971 7.198225 6.377971 6.472537 7.518517 8.940026 9.713594 9.197816 9.029628 9.545921 8.459681 4.486106 2.448997 3.056907 3.049387 1.103733 1.802528 0.000000 5.570071 5.713839 5.026122 5.417178 6.620113 7.945927 8.733771 8.334831 7.806119 8.210558 7.189182 3.661924 2.439723 3.884820 3.142925 1.102129 1.793651 1.802296 0.000000 6.251396 6.967259 5.939191 5.362599 5.962048 7.320156 8.074012 7.255980 7.862159 8.642551 7.468768 3.648037 2.438911 1.102164 3.883598 3.139961 2.963065 3.395595 4.162461 0.000000 7.361621 7.888325 7.106531 6.438309 7.064054 8.557723 9.207422 8.646802 9.090619 9.743041 8.792615 4.473560 2.451355 1.103613 3.054840 3.057151 3.389810 2.788282 4.065705 1.802265 0.000000 6.509336 7.098162 6.484078 5.345034 5.699545 7.190590 7.739108 7.259429 7.925331 8.594618 7.842649 3.632045 2.437734 1.102170 3.139186 3.883565 4.160568 4.063159 4.759196 1.793232 1.803087 0.000000 6.401435 6.529792 6.557143 5.378658 5.889776 7.482002 7.850277 7.967344 7.974541 8.295617 8.070974 3.638436 2.438481 3.131160 1.102112 3.882406 4.757687 4.053280 4.167816 4.155999 3.380613 2.956304 0.000000 7.259549 7.397550 7.155929 6.455846 7.203428 8.782524 9.289231 9.208938 9.120454 9.484220 8.972952 4.471429 2.451153 3.061724 1.103580 3.048297 4.055397 2.772028 3.386836 4.067041 2.791777 3.402688 1.802646 0.000000 6.042216 5.977518 6.043182 5.389194 6.224637 7.747093 8.215005 8.339438 7.912167 8.127681 7.823194 3.636859 2.439917 3.884404 1.102167 3.147078 4.170729 3.396037 2.977568 4.760024 4.065985 4.159658 1.793305 1.802162 0.000000 2.653018 3.559170 2.626920 3.229216 3.487948 3.011918 4.056151 2.728153 2.544970 3.525460 1.532131 4.726490 6.769650 7.437593 8.207224 7.278587 6.778034 8.341966 7.294277 6.946653 8.473886 7.553207 8.333602 9.126433 8.234842 0.000000 2.928102 3.806833 2.460052 3.690937 4.256924 4.029745 5.096261 3.790832 3.448304 4.328296 2.171182 4.818604 6.642788 7.340719 8.181652 6.876693 6.266085 7.927979 6.867069 6.776001 8.314780 7.612877 8.448357 9.031318 8.194905 1.102371 0.000000 3.644727 4.453849 3.687967 4.188014 4.196697 3.350176 4.258512 2.842694 2.920477 3.843807 2.163235 5.774786 7.819972 8.386225 9.265662 8.343453 7.801922 9.395659 8.382031 7.843749 9.430609 8.453208 9.349503 10.186133 9.313916 1.103735 1.785595 0.000000 2.768168 3.814670 2.837722 2.809788 2.916348 2.727681 3.797130 2.268956 2.808078 3.888315 2.201913 4.157269 6.153467 6.631808 7.621251 6.845118 6.364090 7.870734 7.003930 6.125488 7.692832 6.662052 7.671287 8.524271 7.774615 1.101355 1.783808 1.795047 0.000000 2.660133 2.734628 2.747378 3.983688 4.481815 3.888753 4.648642 4.235638 2.523031 2.703415 1.527959 5.599709 7.689497 8.834993 8.823827 7.988203 7.661315 9.089467 7.641965 8.549716 9.810283 9.037448 9.038405 9.796440 8.524363 2.566555 2.716534 2.921573 3.516109 0.000000 3.653039 3.805039 3.720618 4.867921 5.183374 4.310293 5.000152 4.473219 3.001185 3.186622 2.157304 6.558474 8.662664 9.707512 9.859486 8.952617 8.552543 10.051324 8.647533 9.347614 10.700116 9.889507 10.053031 10.828238 9.597318 2.806583 2.990470 2.731034 3.859945 1.103954 0.000000 2.812683 2.921080 2.464937 4.231728 4.994251 4.671615 5.531725 4.960949 3.411954 3.671850 2.177694 5.510033 7.399223 8.586694 8.607322 7.453545 7.058831 8.539019 7.062581 8.260400 9.502167 8.920505 8.952129 9.514496 8.290739 2.825278 2.528122 3.332802 3.763579 1.102985 1.782274 0.000000 2.910752 2.554546 3.207495 4.229311 4.702363 4.140824 4.713249 4.717036 2.692534 2.416568 2.195404 5.859762 7.955900 9.245988 8.892662 8.294132 8.097718 9.387206 7.838946 9.080690 10.202895 9.419017 9.079595 9.893440 8.477667 3.528477 3.759298 3.900129 4.368449 1.102942 1.790513 1.792539 0.000000 3.879243 4.370343 4.695959 2.542641 1.481216 2.590212 2.694994 2.980235 3.770002 4.283581 4.537178 3.466375 5.324990 5.751987 5.971658 6.880855 6.991910 7.732107 7.098593 5.859224 6.794708 5.205629 5.460328 6.978714 6.195048 4.798194 5.572879 5.415273 4.045856 5.952044 6.617275 6.472927 6.125863 0.000000 4.972389 5.571533 5.741338 3.722815 2.521994 3.009547 2.913089 2.980343 4.427302 5.026186 5.255945 4.638121 6.330176 6.409982 7.039576 7.918171 7.941356 8.720410 8.257812 6.405843 7.442645 5.736352 6.450210 7.974743 7.394570 5.255889 6.120467 5.647290 4.404844 6.738106 7.231733 7.335206 7.013828 1.414479 0.000000 4.500064 4.775525 5.281445 3.123572 2.517422 3.821282 3.814006 4.361290 4.798081 5.118393 5.531935 3.370230 4.831164 5.342727 5.066750 6.526084 6.853609 7.270690 6.719049 5.713297 6.282125 4.711285 4.399571 6.065809 5.272833 5.938544 6.598529 6.667746 5.220685 6.829220 7.617701 7.263939 6.862258 1.417821 2.432276 0.000000 6.260466 6.806098 7.011715 4.924629 3.809852 4.376733 4.121899 4.339239 5.792173 6.312218 6.651694 5.475928 6.806224 6.641032 7.291269 8.521919 8.634856 9.202528 8.948249 6.746059 7.578311 5.787681 6.540063 8.138643 7.752796 6.628137 7.461342 7.003769 5.730946 8.127353 8.630396 8.712995 8.364716 2.449414 1.403314 2.805983 0.000000 5.026349 5.723203 5.751166 3.974786 2.747338 2.705750 2.674956 2.322875 4.152080 4.862241 4.941699 5.153031 6.966712 7.009287 7.863725 8.431585 8.323674 9.280814 8.775046 6.847633 8.070577 6.414742 7.360228 8.797171 8.212852 4.764471 5.694259 4.970789 3.934713 6.430662 6.775008 7.077776 6.812815 2.180030 1.095368 3.431056 2.160640 0.000000 5.891149 6.170091 6.639544 4.488137 3.805687 4.967929 4.798702 5.380286 6.078091 6.383437 6.870026 4.454378 5.442467 5.621017 5.414014 7.248737 7.648113 7.844809 7.553108 6.095023 6.445669 4.777357 4.533859 6.282978 5.766886 7.180039 7.857044 7.848069 6.378270 8.201053 8.954076 8.651402 8.235884 2.450941 2.807615 1.400972 2.430695 3.902897 0.000000 4.137748 4.225289 4.888686 2.895946 2.719977 4.125516 4.212174 4.828763 4.804731 4.999504 5.431268 2.909864 4.341981 5.198276 4.405612 5.949932 6.383924 6.710017 6.001100 5.673258 6.086923 4.723384 3.828628 5.460826 4.430046 6.013703 6.566976 6.849979 5.420800 6.576573 7.468299 6.925524 6.504572 2.171597 3.423167 1.095529 3.901273 4.335623 2.169667 0.000000 6.652386 7.065309 7.402338 5.238958 4.315490 5.198572 4.931494 5.376931 6.503559 6.904662 7.355904 5.402565 6.412384 6.273157 6.561932 8.220305 8.503038 8.800686 8.633725 6.600077 7.105989 5.333405 5.679824 7.361177 7.030424 7.480714 8.238606 7.998134 6.598016 8.779472 9.408785 9.302421 8.910305 2.834476 2.435308 2.434030 1.405167 3.421637 1.406936 3.428012 0.000000 7.128553 7.728477 7.854581 5.844147 4.685172 5.015902 4.708548 4.793545 6.470871 7.027112 7.333476 6.443768 7.719192 7.380935 8.258197 9.414449 9.466108 10.070059 9.898638 7.404454 8.291959 6.497234 7.498080 9.057929 8.775727 7.178149 8.038454 7.419335 6.264827 8.822008 9.224410 9.441931 9.115546 3.437352 2.165070 3.901234 1.095264 2.478590 3.425674 4.996484 2.172489 0.000000 6.544769 6.709201 7.258137 5.181977 4.679680 5.915410 5.735132 6.404549 6.921000 7.137435 7.684396 4.847606 5.469213 5.684944 5.075759 7.278163 7.817553 7.765228 7.553765 6.330496 6.371579 4.827758 4.084666 5.868966 5.405199 8.071751 8.688291 8.799781 7.298920 8.942613 9.758534 9.341487 8.902391 3.439705 3.903038 2.163625 3.425707 4.998326 1.095532 2.494137 2.174514 4.334362 0.000000 7.735741 8.132305 8.470177 6.313082 5.410678 6.259554 5.934817 6.399462 7.580001 7.957404 8.447832 6.333838 7.094889 6.786288 7.085906 8.925881 9.253513 9.410484 9.389331 7.169622 7.512879 5.766081 6.123754 7.784261 7.615295 8.543051 9.294745 9.036177 7.636967 9.873160 10.493682 10.396355 9.994122 3.929700 3.428044 3.426765 2.172878 4.323872 2.174611 4.333245 1.095226 2.505751 2.508209 0.000000 0.3020481 0.2020521 0.1330692 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= 600 600 600 600 600 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1137.00598330281 -1137.94366487008 -0.937681567276 -1138.31163759369 -0.367972723613 -1133.14895527336 5.162682320334 -1139.75570712789 -6.606751854531 -1140.00622460440 -0.250517476512 -1140.06323801567 -0.057013411268 -1140.07577414105 -0.012536125380 -1140.07795620336 -0.002182062312 -1140.07801327100 -0.000057067638 -1140.07804972363 -0.000036452632 -1140.07805112734 -0.000001403710 -1140.07805127671 -0.000000149367 -1140.07805128732 -0.000000010605 -1140.07805129113 -0.000000003817 -1140.07805129122 -0.000000000089 -1140.07805129136 -0.000000000132 -1140.07805129148 -0.000000000121 -1140.07805129139 0.000000000084 -1140.07805129 19 1.045394638890e+03 -6.052845480797e+03 2.146499074971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1149599 IEndB= 1149599 NGot= 2952790016 MDV= 2952030990 LenX= 2952030990 LenY= 2951657058 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. PT7464.100S 2023-07-17T15:29:11.000 -10.22338 -10.21220 -10.20160 -10.19941 -10.19848 -10.19805 -10.19766 -10.19743 -10.19739 -10.19727 -10.19690 -10.19687 -10.19653 -6.60011 -4.76113 -4.76112 -4.75882 -4.17633 -2.36480 -2.34362 -2.34316 -0.90698 -0.87623 -0.82580 -0.79906 -0.78652 -0.77098 -0.76410 -0.72709 -0.71962 -0.71932 -0.71243 -0.66513 -0.63006 -0.61855 -0.58407 -0.57715 -0.55564 -0.52355 -0.50877 -0.49834 -0.48493 -0.47886 -0.47633 -0.46989 -0.45838 -0.45579 -0.45568 -0.45065 -0.43991 -0.43324 -0.42921 -0.42915 -0.42365 -0.41814 -0.41484 -0.41277 -0.40225 -0.39738 -0.38804 -0.38146 -0.37583 -0.37497 -0.37080 -0.36443 -0.35296 -0.34092 -0.32666 -0.31753 -0.31683 -0.29794 -0.28795 -0.27811 -0.26515 -0.24695 -0.13026 -0.06311 -0.03953 -0.02955 -0.02335 -0.02097 -0.01098 0.00118 0.00399 0.00735 0.01175 0.01389 0.02241 0.02541 0.02599 0.03045 0.03308 0.03574 0.03626 0.03722 0.04012 0.04191 0.04538 0.05121 0.05177 0.06088 0.06294 0.06628 0.06802 0.07028 0.07419 0.07801 0.07857 0.08187 0.08407 0.09016 0.09298 0.09432 0.09673 0.09760 0.10030 0.10270 0.10589 0.10665 0.10965 0.11251 0.11491 0.11782 0.12107 0.12565 0.12846 0.12894 0.13115 0.13319 0.13408 0.13799 0.14176 0.14328 0.14754 0.15106 0.15241 0.15537 0.15639 0.15853 0.16381 0.16481 0.17334 0.17501 0.17816 0.17867 0.18246 0.18445 0.18736 0.18892 0.19189 0.19385 0.19713 0.20005 0.20421 0.20532 0.20754 0.21101 0.21611 0.21717 0.21933 0.22111 0.22325 0.22655 0.23145 0.23422 0.23575 0.23886 0.24365 0.24537 0.24707 0.25149 0.25556 0.25959 0.26221 0.26392 0.26668 0.27088 0.27311 0.27789 0.28006 0.28167 0.28595 0.28978 0.29347 0.29742 0.29886 0.30438 0.30755 0.30876 0.31465 0.31863 0.32228 0.32428 0.32925 0.33275 0.33695 0.33900 0.34663 0.35341 0.35738 0.36846 0.37168 0.38528 0.39068 0.39488 0.40188 0.41562 0.42254 0.43395 0.43841 0.45098 0.45669 0.45971 0.48142 0.49934 0.50217 0.50588 0.51131 0.51240 0.51484 0.51911 0.52115 0.52547 0.53216 0.53271 0.53616 0.54318 0.54843 0.55175 0.55542 0.56235 0.56875 0.57390 0.57938 0.59114 0.59493 0.60163 0.60635 0.60829 0.61138 0.61781 0.62296 0.63208 0.63283 0.63408 0.64063 0.64591 0.64867 0.64951 0.65666 0.65878 0.66113 0.66371 0.66463 0.66851 0.67603 0.67951 0.68360 0.68747 0.69351 0.69563 0.69784 0.70257 0.71167 0.71397 0.72210 0.72966 0.73260 0.73564 0.73865 0.74356 0.74519 0.75511 0.76443 0.76556 0.76762 0.77103 0.78342 0.78658 0.79637 0.80063 0.81308 0.81827 0.82144 0.82396 0.83595 0.84462 0.84554 0.85050 0.87555 0.88273 0.88908 0.90197 0.90614 0.90901 0.91354 0.93531 0.94776 0.95506 0.95932 0.96076 0.97003 0.98489 0.99092 0.99594 1.01605 1.02000 1.02504 1.03233 1.03312 1.04510 1.05699 1.07146 1.07232 1.09010 1.10401 1.11138 1.12122 1.12808 1.14056 1.16797 1.17319 1.17764 1.20089 1.21876 1.22730 1.23266 1.25869 1.28147 1.30807 1.31273 1.32633 1.35378 1.35821 1.37725 1.38302 1.40384 1.40965 1.41711 1.41835 1.42347 1.42954 1.44441 1.45422 1.46130 1.47325 1.47608 1.48913 1.50347 1.50841 1.52260 1.52578 1.53924 1.54504 1.54712 1.55177 1.55381 1.55500 1.55767 1.56248 1.56644 1.56819 1.57485 1.58070 1.58549 1.59262 1.60726 1.61063 1.61424 1.62218 1.62811 1.63741 1.63970 1.64232 1.64996 1.65733 1.66424 1.68251 1.69307 1.70198 1.70892 1.71024 1.71625 1.72445 1.73507 1.74174 1.74512 1.75027 1.76048 1.76256 1.77323 1.77964 1.79557 1.80159 1.81068 1.81388 1.83302 1.84675 1.85286 1.87327 1.88669 1.88943 1.89937 1.90448 1.91546 1.91914 1.93200 1.93666 1.94141 1.95467 1.95925 1.96586 1.97785 1.98638 1.99752 2.00069 2.00333 2.00572 2.02434 2.03000 2.04221 2.05105 2.06083 2.07005 2.07996 2.09299 2.11648 2.12670 2.13116 2.14752 2.15266 2.15592 2.16168 2.21009 2.21303 2.22129 2.22860 2.24565 2.26483 2.28530 2.30093 2.31145 2.32849 2.34459 2.36306 2.37133 2.37927 2.39249 2.40883 2.42050 2.42427 2.42645 2.42994 2.43973 2.44927 2.45138 2.45865 2.47475 2.47684 2.48050 2.48456 2.49485 2.49510 2.49784 2.50983 2.51758 2.51844 2.53758 2.55499 2.56285 2.57021 2.59350 2.59646 2.62821 2.63946 2.64381 2.64950 2.65655 2.66078 2.66262 2.67498 2.68414 2.68606 2.68971 2.69799 2.70767 2.71656 2.73488 2.74148 2.75791 2.76891 2.78214 2.78920 2.80641 2.81470 2.82758 2.83197 2.84110 2.85904 2.86883 2.88711 2.89225 2.90848 2.92974 2.93518 2.94089 2.95257 2.95556 2.96373 3.00027 3.01508 3.04072 3.04814 3.08003 3.10200 3.11676 3.15761 3.17127 3.21369 3.22026 3.26406 3.26493 3.27064 3.27617 3.32563 3.34954 3.38514 3.46600 3.48403 3.50614 3.51523 3.55975 3.64587 3.67626 3.68989 3.69980 3.70187 3.72528 3.72794 3.73168 3.73853 3.74425 3.77276 3.78916 3.80638 3.82014 3.90297 3.96480 4.00410 4.05510 4.12249 4.13931 4.22509 4.22799 4.37304 4.42909 4.81026 7.17378 13.99712 14.00670 14.09080 23.55682 23.67844 23.71301 23.85344 23.87752 23.88426 23.88777 23.89233 23.89785 23.91965 23.92829 23.93378 23.97721 24.00209 24.04356 24.12620 24.14705 43.74156 43.83752 44.03294 88.06494 163.34942 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 C H H C C C H H C H C Au P C C C H H H H H H H H H C H H H C H H H C C C C H C H C H H H -0.583193 0.240282 0.226067 -0.561089 0.500613 -0.870055 0.218587 0.217505 0.262584 0.202083 0.472747 0.472031 0.560197 -0.720263 -0.714177 -0.654983 0.206714 0.187865 0.205412 0.211483 0.188023 0.208621 0.207618 0.187322 0.210090 -0.726132 0.180648 0.183219 0.180523 -0.417561 0.182528 0.174405 0.167041 1.343540 -0.340877 -0.693830 -0.400867 0.146737 -0.355811 0.145775 -0.302747 0.150859 0.148659 0.151806 1.00000 0.9373 -0.1304 3.5401 3.6644 -132.4504 -119.4344 -62.8632 -1.5748 0.3573 1.0133 -27.5344 -14.5184 42.0528 -1.5748 0.3573 1.0133 -82.7467 -359.8703 -53.1802 -43.5307 -147.2724 -40.0661 -11.3180 -148.4207 -43.3282 -16.4123 -756.6751 -4491.7434 -4957.4079 -174.4184 28.3148 -274.3716 -311.6554 86.3604 -204.7399 -971.3471 -1054.9891 -1739.1533 -86.0076 -80.8478 -55.0137 GINC-KIMIK6004 EGARCIA 2023-07-17T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-1140.0780513 RMSD=5.181e-09 Dipole=-0.0015988,-2.0176,0.7123509 Quadrupole=-20.4711294,-10.7940721,31.2652015,-1.1708321,0.2656295,0.7533962 PG=C01 [X(C17H25Au1P1)] 0 0.702681 -0.665476 2.223956 0 1.767975 -0.921238 2.354358 0 0.15798 -1.571981 1.901369 0 0.486233 0.533582 1.398764 0 0.374804 1.773157 1.936457 0 0.169924 1.896613 3.516866 0 0.746175 2.765188 3.871773 0 -0.904884 2.0677 3.707173 0 0.656697 0.647053 4.095194 0 1.683744 0.61676 4.484173 0 -0.008097 -0.588958 3.873027 0 0.317444 0.135773 -0.629869 0 0.078274 -0.284282 -2.908083 0 -1.343213 0.59709 -3.678435 0 1.537984 0.226598 -3.908456 0 -0.182707 -2.055231 -3.33987 0 -1.100638 -2.419424 -2.850426 0 -0.277334 -2.166581 -4.433887 0 0.673452 -2.649175 -2.980828 0 -2.278105 0.278437 -3.189351 0 -1.393258 0.368158 -4.756882 0 -1.217909 1.682716 -3.535279 0 1.704213 1.308797 -3.782503 0 1.365521 -0.000295 -4.974601 0 2.430582 -0.314999 -3.555308 0 -1.525596 -0.588515 3.661788 0 -1.856708 -1.580464 3.313041 0 -2.026333 -0.378716 4.622765 0 -1.846471 0.159418 2.919751 0 0.516092 -1.818018 4.614173 0 0.038479 -1.870096 5.608099 0 0.25805 -2.741431 4.068922 0 1.609627 -1.783583 4.753731 0 0.392055 3.067995 1.217362 0 -0.4638 4.127568 1.598896 0 1.277405 3.275851 0.129627 0 -0.46749 5.337995 0.888866 0 -1.148204 4.002455 2.444927 0 1.274485 4.485798 -0.57659 0 1.97528 2.477901 -0.146831 0 0.397773 5.520856 -0.203094 0 -1.148927 6.140465 1.191005 0 1.966874 4.626204 -1.413892 0 0.397559 6.467903 -0.753205