Gaussian 09 12-Jul-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3PW91 GenECP SP #p b3pw91 genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024) 432.1222109999998 1 1 AuxInfo=1/0/N:26,30,6,41,9,3,37,39,4,2,35,36,5,34;11,12,13,10;1/E:(1,2)(7,8)(11,12);(1,2,3);/CRV:4.3,6.2,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3;;/rA:44AuC3C2C3C3CHHCP4CCCHHHHHHHHHHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;;s4;s3;s6;s6;s4s6;s1;s10;s10;s10;s13;s13;s13;s11;s11;s11;s12;s12;s12;s9;s9;s4;s5;s26;s26;s26;s5;s30;s30;s30;s2;s34;s34;s35;s35;s36;s36;s37s39;s37;s39;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5831.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB #p b3pw91 genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldi 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=-6,124=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 44 197 12 12 12 12 12 1 1 12 31 12 12 12 1 1 1 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 1 196.9666000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 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 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 3 0 0 0 0 0 1 1 0 1 0 0 0 1 1 1 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) 2 3 4 5 6 9 11 12 13 26 30 34 35 36 37 39 41 7 8 14 15 16 17 18 19 20 21 22 23 24 25 27 28 29 31 32 33 38 40 42 43 44 10 6-311+G(d,p) 1 SDD 1 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 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 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 15 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 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 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= 408 DFT=T Ex+Corr=B3PW91 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 -0.0551882734 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 0 432.1222109999998 AuxInfo=1/0/N:26,30,6,41,9,3,37,39,4,2,35,36,5,34;11,12,13,10;1/E:(1,2)(7,8)(11,12);(1,2,3);/CRV:4.3,6.2,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3;;/rA:44AuC3C2C3C3CHHCP4CCCHHHHHHHHHHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;;s4;s3;s6;s6;s4s6;s1;s10;s10;s10;s13;s13;s13;s11;s11;s11;s12;s12;s12;s9;s9;s4;s5;s26;s26;s26;s5;s30;s30;s30;s2;s34;s34;s35;s35;s36;s36;s37s39;s37;s39;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.098172 0.000000 2.840870 1.307751 0.000000 4.807469 2.978461 1.993694 0.000000 5.091547 3.189152 2.440237 1.392855 0.000000 3.532624 2.699055 1.498630 2.338644 3.025718 0.000000 3.342017 3.074144 2.164012 3.213144 4.070724 1.104124 0.000000 3.825215 3.247867 2.164599 3.003428 3.279584 1.105312 1.787430 0.000000 4.872777 3.554464 2.289425 1.532339 2.579894 1.555509 2.257425 2.235741 0.000000 2.321199 4.416822 5.071727 7.046426 7.347029 5.413789 4.923420 5.509591 6.873549 0.000000 3.494111 5.446600 5.908350 7.747953 8.328514 5.971733 5.184536 6.214494 7.330285 1.840466 0.000000 3.499371 5.452740 5.880899 7.837483 7.964480 5.958388 5.543535 5.709437 7.509056 1.840542 2.922689 0.000000 3.482594 5.365648 6.309495 8.252930 8.437481 6.941002 6.553479 7.088182 8.330065 1.840436 2.919817 2.921817 0.000000 3.613455 5.301211 6.336012 8.191847 8.464552 7.084971 6.680339 7.392819 8.362835 2.436670 3.143464 3.888989 1.102029 0.000000 4.456807 6.415223 7.297278 9.258132 9.465255 7.814003 7.348415 7.910088 9.240712 2.450615 3.065021 3.072020 1.103582 1.802430 0.000000 3.622152 5.312081 6.326820 8.250763 8.253981 7.083583 6.859622 7.143731 8.465545 2.437291 3.887436 3.142241 1.101944 1.793119 1.802746 0.000000 3.626457 5.386574 5.932304 7.676802 8.356571 6.124327 5.321913 6.547743 7.352757 2.436833 1.102059 3.889649 3.141994 2.966709 3.397995 4.163456 0.000000 4.464469 6.479603 6.967024 8.829165 9.371373 7.003163 6.211392 7.169834 8.388445 2.449000 1.103555 3.070192 3.063855 3.399830 2.799121 4.070265 1.802257 0.000000 3.641879 5.446126 5.661666 7.410768 8.073005 5.457849 4.568260 5.666119 6.793774 2.439208 1.102097 3.145933 3.888625 4.165276 4.072680 4.761371 1.793719 1.802389 0.000000 3.637376 5.440739 5.620839 7.494212 7.677351 5.432545 4.970146 5.086000 6.979189 2.437441 3.151659 1.102080 3.889574 4.761419 4.081124 4.161367 4.170678 3.414028 2.976855 0.000000 4.469440 6.485671 6.943351 8.902858 9.061920 6.987853 6.496462 6.749699 8.534585 2.450624 3.064729 1.103669 3.074726 4.081376 2.815935 3.408057 4.073020 2.802716 3.395277 1.802461 0.000000 3.641731 5.405356 5.898310 7.834534 7.768135 6.115036 5.893137 5.762886 7.652864 2.437182 3.889364 1.102176 3.138322 4.159030 3.398751 2.959409 4.760566 4.073392 4.169248 1.793702 1.802648 0.000000 5.735447 4.475314 3.177736 2.221269 2.889522 2.245552 2.962413 2.461832 1.101964 7.655300 8.128931 8.089341 9.176522 9.290838 10.058514 9.275432 8.242448 9.152838 7.516414 7.462489 9.113994 8.191341 0.000000 5.245001 4.050660 2.920451 2.170287 3.457380 2.209175 2.440494 3.066368 1.100044 7.147480 7.350910 7.933308 8.609483 8.545668 9.492751 8.865128 7.256138 8.416901 6.771448 7.400846 8.905169 8.205934 1.786866 0.000000 5.114649 3.211252 2.545654 1.097056 2.133443 3.115969 3.774917 3.953961 2.269845 7.369275 7.972430 8.372320 8.447889 8.242868 9.475246 8.489614 7.749124 9.071277 7.704493 8.113260 9.409602 8.418262 3.052188 2.431972 0.000000 5.639594 3.613131 3.370621 2.515889 1.502197 4.340182 5.316301 4.642542 3.955045 7.921690 9.040435 8.661398 8.732807 8.663263 9.807746 8.430027 8.980505 10.070701 8.944510 8.541162 9.747179 8.359678 4.337795 4.681166 2.688383 0.000000 5.302320 3.433166 3.498334 3.253043 2.156490 4.634046 5.582106 4.810270 4.598229 7.494626 8.785293 8.169266 8.159092 8.138068 9.231014 7.742129 8.777720 9.765669 8.790130 8.149865 9.240864 7.757298 5.025853 5.397760 3.507284 1.105180 0.000000 6.701631 4.701010 4.361278 3.231880 2.135076 5.154247 6.181875 5.351842 4.580066 8.966394 10.106440 9.615693 9.781031 9.736546 10.851228 9.434396 10.070933 11.132658 9.979343 9.459681 10.708652 9.265273 4.741008 5.315514 3.417382 1.107249 1.774549 0.000000 5.722083 3.636924 3.561854 2.645833 2.179262 4.652616 5.502758 5.174426 4.177949 8.023802 9.032148 8.973960 8.741071 8.533482 9.833863 8.503528 8.838413 10.082427 8.986939 8.914641 10.034321 8.750400 4.732783 4.680857 2.352833 1.099625 1.788108 1.798785 0.000000 5.502383 3.952863 3.113447 2.554600 1.503412 3.265934 4.365872 2.997919 3.078075 7.572604 8.656215 7.840553 8.763091 8.972653 9.729328 8.506918 8.868959 9.635910 8.328373 7.448370 8.939210 7.544647 2.948297 4.140305 3.518668 2.543523 2.817067 2.778361 3.502046 0.000000 5.129784 3.783378 3.221769 3.272984 2.151871 3.584567 4.627646 3.157435 3.825021 7.089635 8.352216 7.238451 8.174022 8.460245 9.125627 7.811952 8.637507 9.277643 8.115365 6.928735 8.330735 6.817600 3.829725 4.903181 4.191336 2.818998 2.642071 3.153753 3.829273 1.105141 0.000000 5.537941 4.242205 3.181350 2.731222 2.195591 2.815205 3.857253 2.346276 2.654698 7.474205 8.412699 7.620806 8.840865 9.111741 9.747949 8.679931 8.692413 9.376266 7.957740 7.087633 8.698946 7.420614 2.266595 3.731264 3.807467 3.510990 3.844820 3.780281 4.359106 1.099342 1.794040 0.000000 6.578628 4.959310 4.164323 3.270522 2.133561 4.295662 5.394106 4.013936 3.863427 8.651147 9.760988 8.873773 9.795930 10.001594 10.768602 9.487819 9.969199 10.736882 9.430678 8.479085 9.969292 8.523965 3.535025 4.863394 4.110839 2.761587 3.119093 2.535177 3.773094 1.106348 1.769581 1.786743 0.000000 3.087938 1.475028 2.528514 3.522434 3.493043 4.019604 4.469632 4.581666 4.537513 5.243863 6.363743 6.417120 5.757019 5.513011 6.856694 5.558528 6.155491 7.352472 6.549958 6.591063 7.400410 6.251896 5.449962 4.981384 3.427459 3.272698 2.931731 4.351245 3.027183 4.492594 4.279437 5.072972 5.318065 0.000000 4.141621 2.501955 3.236617 3.605753 3.834943 4.626974 5.022988 5.394740 4.758821 6.239806 7.102623 7.589441 6.685024 6.248771 7.771192 6.598039 6.702552 8.118562 7.275469 7.748432 8.534183 7.528046 5.722151 4.964606 3.078602 3.409999 3.395990 4.408633 2.716859 5.133665 5.167514 5.737801 5.837655 1.413228 0.000000 3.604241 2.509449 3.597237 4.617603 4.215042 5.058177 5.567505 5.393926 5.684325 5.468513 6.864346 6.478465 5.650407 5.482737 6.739980 5.194635 6.746907 7.744955 7.195273 6.809595 7.424804 6.099054 6.489198 6.259492 4.634636 3.692361 2.947969 4.634701 3.620692 4.954501 4.464444 5.670727 5.672942 1.413292 2.439572 0.000000 5.309426 3.789940 4.571799 4.713810 4.738133 5.982826 6.422645 6.705053 6.006606 7.268184 8.191926 8.646431 7.430057 6.900722 8.509060 7.240523 7.729275 9.155175 8.475901 8.912323 9.552746 8.502772 6.909880 6.207539 4.088601 3.899026 3.786187 4.706744 3.058085 6.038110 6.025802 6.786364 6.578701 2.441589 1.403709 2.811277 0.000000 4.318755 2.707846 3.117552 3.239837 3.851925 4.294257 4.580310 5.214174 4.237647 6.414278 7.023580 7.815623 7.045460 6.579596 8.098115 7.113547 6.557852 8.079960 7.078751 7.867853 8.752016 7.890646 5.251374 4.229057 2.513694 3.716260 3.985416 4.687202 2.956457 5.240043 5.469205 5.694677 5.966609 2.171123 1.095079 3.429632 2.174605 0.000000 4.906754 3.793509 4.828894 5.516312 5.039141 6.316830 6.853487 6.699027 6.754975 6.626693 7.994356 7.697436 6.527724 6.229266 7.592063 6.003263 7.776275 8.834798 8.413244 8.114950 8.585019 7.275884 7.547705 7.276803 5.348886 4.134715 3.377612 4.904416 3.869898 5.875609 5.425579 6.719799 6.420499 2.440613 2.811149 1.402342 2.432624 3.906190 0.000000 3.355399 2.716309 3.748663 5.020308 4.494968 5.078878 5.582337 5.206383 5.919439 5.012903 6.590931 5.774739 5.198909 5.233605 6.250638 4.611993 6.639904 7.402203 6.931773 6.134483 6.722179 5.263367 6.641711 6.603775 5.250480 4.161504 3.285989 5.053196 4.343371 4.916627 4.222067 5.566454 5.669835 2.169251 3.428711 1.095689 3.906908 4.328370 2.176008 0.000000 5.632896 4.296582 5.228609 5.559475 5.268052 6.712450 7.222065 7.270374 6.896169 7.446155 8.601901 8.701777 7.369999 6.902759 8.438184 6.986842 8.226071 9.490348 8.994999 9.080796 9.583837 8.399595 7.734893 7.257962 5.124080 4.228992 3.772594 4.938085 3.619628 6.363696 6.135385 7.220276 6.839590 2.821866 2.435833 2.435913 1.405451 3.430732 1.406751 3.432891 0.000000 6.191214 4.665410 5.317420 5.184073 5.348260 6.636296 7.034786 7.444272 6.468145 8.119821 8.890126 9.576947 8.272541 7.656000 9.330205 8.155750 8.331527 9.860084 9.154529 9.823380 10.463745 9.495963 7.365463 6.523463 4.377129 4.489584 4.568824 5.175402 3.495579 6.741224 6.858036 7.470242 7.209282 3.431503 2.165256 3.906628 1.095399 2.499873 3.427347 5.002225 2.173190 0.000000 5.570031 4.671520 5.708441 6.441661 5.816595 7.167086 7.726278 7.434919 7.671514 7.077453 8.566702 8.007658 6.785240 6.553771 7.797343 6.112210 8.412243 9.327998 9.053729 8.505629 8.846700 7.464234 8.406769 8.261272 6.351766 4.848678 3.954781 5.490034 4.714061 6.478913 5.896571 7.361260 6.948542 3.430901 3.906513 2.164609 3.426669 5.001544 1.095368 2.503038 2.173605 4.334630 0.000000 6.681847 5.391622 6.304550 6.507970 6.168119 7.781366 8.302605 8.336490 7.892461 8.403148 9.556405 9.666548 8.177222 7.660397 9.215818 7.752220 9.141236 10.410670 9.999382 10.095217 10.515064 9.331405 8.705085 8.231928 6.013103 4.992563 4.547602 5.544985 4.346649 7.254635 7.028322 8.162540 7.628766 3.916973 3.428052 3.427814 2.172360 4.335893 2.173432 4.338188 1.095116 2.505503 2.505510 0.000000 0.3881584 0.1642820 0.1302682 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= 599 599 599 599 599 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1138.64897312461 -1139.07356867612 -0.424595551513 -1139.77610734491 -0.702538668785 -1139.79125592193 -0.015148577023 -1139.81280922745 -0.021553305516 -1139.81451809243 -0.001708864985 -1139.81470138957 -0.000183297140 -1139.81471679659 -0.000015407021 -1139.81471902657 -0.000002229972 -1139.81471921690 -0.000000190338 -1139.81471924473 -0.000000027824 -1139.81471924777 -0.000000003039 -1139.81471924797 -0.000000000207 -1139.81471924796 0.000000000010 -1139.81471924810 -0.000000000138 -1139.81471925 15 1.044812512612e+03 -6.037664147803e+03 2.139654038529e+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. PT5940.900S 2023-07-12T18:29:42.000 -10.21006 -10.20606 -10.20027 -10.18998 -10.18972 -10.18954 -10.18938 -10.18926 -10.18892 -10.18803 -10.18796 -10.18616 -10.18358 -6.60788 -4.76509 -4.76509 -4.76305 -4.18004 -2.36919 -2.34788 -2.34741 -0.89860 -0.88089 -0.83312 -0.80666 -0.80437 -0.76886 -0.75066 -0.73205 -0.72522 -0.72484 -0.71862 -0.66150 -0.62845 -0.62245 -0.58403 -0.56763 -0.55104 -0.53216 -0.51596 -0.49618 -0.48558 -0.47514 -0.47400 -0.46210 -0.45961 -0.45946 -0.45589 -0.45029 -0.44135 -0.43948 -0.43230 -0.43193 -0.41723 -0.41713 -0.41578 -0.40926 -0.40264 -0.38945 -0.38580 -0.37994 -0.37936 -0.37547 -0.37095 -0.36673 -0.35041 -0.34111 -0.33603 -0.32388 -0.32370 -0.30018 -0.28766 -0.28304 -0.27812 -0.24965 -0.10142 -0.06019 -0.04045 -0.03544 -0.02653 -0.01568 -0.00672 0.00153 0.00802 0.01483 0.01826 0.02307 0.02727 0.03193 0.03480 0.03644 0.03770 0.04101 0.04323 0.04632 0.04984 0.05200 0.05604 0.05985 0.06127 0.06208 0.06645 0.07015 0.07419 0.07747 0.08008 0.08683 0.08844 0.09171 0.09413 0.09689 0.09788 0.10069 0.10113 0.10240 0.10396 0.10799 0.10952 0.11403 0.11559 0.11645 0.11995 0.12170 0.12638 0.13061 0.13322 0.13538 0.13723 0.13974 0.14173 0.14483 0.14704 0.14795 0.14945 0.15437 0.15766 0.15941 0.16138 0.16598 0.16718 0.16939 0.17219 0.17596 0.18187 0.18343 0.18554 0.19059 0.19167 0.19720 0.20123 0.20224 0.20346 0.20559 0.20689 0.21029 0.21352 0.21553 0.21878 0.22047 0.22429 0.22599 0.22838 0.23069 0.23601 0.23736 0.24163 0.24256 0.24456 0.24754 0.25044 0.25454 0.26122 0.26254 0.26782 0.26991 0.27448 0.27521 0.27830 0.28165 0.28271 0.28545 0.28964 0.29248 0.29609 0.29773 0.30051 0.30543 0.30863 0.31348 0.31518 0.31978 0.32557 0.32792 0.33102 0.33268 0.33859 0.34397 0.34854 0.35278 0.35876 0.36905 0.37157 0.37563 0.39032 0.39964 0.40936 0.41952 0.42104 0.42792 0.44149 0.45597 0.46126 0.48192 0.48368 0.49670 0.50091 0.50571 0.51013 0.51520 0.51732 0.51973 0.52404 0.53160 0.53283 0.53804 0.54150 0.54944 0.55153 0.55562 0.56351 0.57315 0.58194 0.58280 0.58790 0.59691 0.60413 0.60797 0.61302 0.61685 0.62152 0.62612 0.62904 0.63070 0.63478 0.63817 0.64402 0.65364 0.65802 0.65987 0.66390 0.66443 0.67029 0.67202 0.67666 0.68405 0.68625 0.69030 0.69721 0.69907 0.70245 0.70861 0.70996 0.71675 0.72279 0.72503 0.72955 0.73413 0.73690 0.74297 0.74412 0.74987 0.75452 0.75924 0.76729 0.77195 0.77819 0.78560 0.79253 0.79905 0.80378 0.80743 0.81871 0.82811 0.82884 0.83295 0.83641 0.84817 0.84933 0.85243 0.86574 0.87759 0.88289 0.89554 0.89665 0.90575 0.91905 0.93179 0.94068 0.94489 0.95550 0.96229 0.97061 0.97242 0.98682 0.99719 1.00316 1.01300 1.02171 1.02346 1.02831 1.04200 1.05774 1.06813 1.07804 1.08760 1.09577 1.10795 1.11662 1.12467 1.14070 1.15182 1.16500 1.19362 1.21272 1.21505 1.22381 1.23149 1.25347 1.26333 1.28291 1.29462 1.30693 1.35254 1.36701 1.37004 1.38061 1.39513 1.40450 1.41071 1.41447 1.41606 1.42277 1.42519 1.42763 1.44850 1.46207 1.47202 1.48790 1.49854 1.50535 1.51394 1.52853 1.53319 1.54228 1.54516 1.54859 1.55045 1.55105 1.55239 1.55472 1.56637 1.56850 1.57248 1.57989 1.58823 1.59464 1.60023 1.60256 1.60735 1.62045 1.62865 1.63642 1.63896 1.64433 1.64990 1.65595 1.66524 1.67958 1.69460 1.70135 1.70572 1.70990 1.71646 1.72258 1.73776 1.73974 1.74432 1.74937 1.75148 1.76228 1.76968 1.77774 1.79514 1.79944 1.80210 1.81327 1.82762 1.84003 1.85478 1.87163 1.87667 1.88164 1.88581 1.89124 1.89881 1.91548 1.92345 1.93246 1.93827 1.94814 1.95428 1.96522 1.97520 1.97750 1.98964 1.99457 1.99758 2.00054 2.01447 2.02016 2.03445 2.04021 2.05682 2.07002 2.07625 2.10153 2.12355 2.12577 2.13927 2.14413 2.14730 2.15019 2.16614 2.18223 2.20431 2.20584 2.22219 2.23846 2.26956 2.27459 2.28304 2.30948 2.32557 2.35065 2.37900 2.39446 2.40610 2.41238 2.41640 2.42654 2.42760 2.42957 2.43441 2.44213 2.46182 2.46591 2.47648 2.48230 2.48701 2.48893 2.49637 2.49961 2.50628 2.51070 2.51674 2.52605 2.54122 2.55742 2.56301 2.56510 2.58142 2.59012 2.59664 2.61152 2.62431 2.62809 2.64902 2.65553 2.66310 2.67733 2.68384 2.68527 2.70660 2.71891 2.72888 2.73620 2.74744 2.76380 2.76681 2.77700 2.79598 2.80467 2.81120 2.82131 2.82423 2.83258 2.84163 2.85170 2.87471 2.87820 2.88717 2.90047 2.90725 2.91549 2.92995 2.93409 2.93833 2.95850 2.97534 2.98560 3.02348 3.06055 3.06174 3.09522 3.11990 3.14080 3.14588 3.17322 3.18451 3.21480 3.26143 3.26970 3.27410 3.31185 3.33016 3.36651 3.38179 3.39098 3.48315 3.51094 3.53124 3.56813 3.61621 3.65421 3.67900 3.70095 3.70430 3.71890 3.72889 3.73020 3.74666 3.74861 3.79459 3.81185 3.81841 3.89572 3.94742 3.96724 4.00376 4.06001 4.13455 4.13817 4.22363 4.24884 4.34377 4.45108 4.81069 7.17257 14.00240 14.01134 14.08891 23.56481 23.71983 23.74461 23.85952 23.90702 23.91012 23.91228 23.91671 23.92247 23.94887 23.95714 23.97657 24.03373 24.06819 24.08514 24.15506 24.36722 44.21391 44.29350 44.47786 89.16402 163.37231 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 Au C C C C C H H C P C C C H H H 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 0.575256 -0.175461 0.266894 -0.262384 0.817042 -0.303334 0.229122 0.237975 -0.711808 0.526379 -0.749632 -0.780457 -0.739374 0.236331 0.212319 0.235144 0.235503 0.212002 0.234101 0.235180 0.213687 0.235958 0.216415 0.217681 0.216395 -0.763203 0.226336 0.209672 0.208958 -0.841304 0.222789 0.183249 0.211798 1.680100 -1.383860 -0.303791 -0.285250 0.177180 -0.551066 0.167185 -0.295288 0.167470 0.169146 0.168941 1.00000 0.0459 2.7124 -2.2890 3.5494 -116.9624 -64.0469 -125.1829 9.5150 -1.6932 -6.8377 -14.8983 38.0172 -23.1188 9.5150 -1.6932 -6.8377 -333.4337 -259.6992 21.7423 -120.8682 -71.3535 8.1011 -124.7302 -78.3196 -23.7452 7.9677 -3652.7702 -5912.8460 -987.6950 -822.2210 -157.2311 -849.2105 43.2794 -170.5188 215.7281 -1716.0477 -821.7948 -1144.9829 141.1564 -47.4699 -281.4855 GINC-KIMIK6003 EGARCIA 2023-07-12T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-1139.8147192 RMSD=7.450e-09 Dipole=-1.830066,-0.5150733,-0.7240121 Quadrupole=-11.0765519,28.2648217,-17.1882698,7.0741695,-1.2588748,-5.0836476 PG=C01 [X(C17H25Au1P1)] 0 0.322675 -0.59816 0.026699 0 1.019834 1.380667 0.049891 0 0.046217 2.221189 -0.186343 0 0.066767 4.202486 0.03469 0 0.814081 4.335094 -1.133206 0 -1.423787 2.446683 -0.371091 0 -2.021683 1.771608 0.265999 0 -1.730694 2.286413 -1.420775 0 -1.443377 3.943243 0.052623 0 -0.299557 -2.834402 0.02307 0 -1.497213 -3.271011 1.350589 0 -1.095428 -3.386276 -1.542056 0 1.120221 -3.979611 0.26788 0 1.606616 -3.753949 1.23067 0 0.76963 -5.026022 0.266285 0 1.850535 -3.832333 -0.544051 0 -1.053194 -3.036516 2.331606 0 -1.74045 -4.346326 1.301943 0 -2.417197 -2.677659 1.223389 0 -2.000282 -2.783483 -1.722226 0 -1.368848 -4.45337 -1.473966 0 -0.393804 -3.236787 -2.378817 0 -2.017865 4.59755 -0.622781 0 -1.833906 4.066956 1.073544 0 0.570681 4.419861 0.984611 0 2.296601 4.569365 -1.071174 0 2.840546 3.77197 -1.609419 0 2.531077 5.519214 -1.589641 0 2.679017 4.61579 -0.041233 0 0.221763 4.281491 -2.513979 0 0.677321 3.458106 -3.093496 0 -0.871471 4.166892 -2.530074 0 0.479203 5.215957 -3.047369 0 2.444769 1.622439 0.344532 0 2.814202 2.371777 1.484367 0 3.452506 1.108945 -0.502926 0 4.167875 2.632891 1.748543 0 2.034878 2.746093 2.156483 0 4.802099 1.386493 -0.241912 0 3.163163 0.510353 -1.373847 0 5.164045 2.151234 0.881972 0 4.443203 3.217532 2.633014 0 5.574648 1.000073 -0.915468 0 6.219178 2.360414 1.087438