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) 408.10081099999985 1 1 AuxInfo=1/0/N:2,5,3,7,35,31,33,10,29,30,4,28;12,13,15,11;1/E:(6,7)(9,10);(1,2,3);/CRV:1.2,2.3,3.2,5.3,6.3,7.3,9.3,10.3,11.3,12.3;;/rA:38AuC2C3C3C3HCHHCP4CCHCHHHHHHHHHHHHC3C3C3C3HC3HC3HHH/rB:;s1s2;;s4;s5;s3;s7;s7;s4s7;s1;s11;s11;s2;s11;s15;s15;s15;s12;s12;s12;s13;s13;s13;s5;s10;s10;s4;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4260.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 38 197 12 12 12 12 1 12 1 1 12 31 12 12 1 12 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 196.9666000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 30.9737634 12.0000000 12.0000000 1.0078250 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 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 1 0 1 1 0 1 0 0 1 0 1 1 1 1 1 1 1 1 1 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 (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 7 10 12 13 15 28 29 30 31 33 35 6 8 9 14 16 17 18 19 20 21 22 23 24 25 26 27 32 34 36 37 38 11 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 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 15 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 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 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 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 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 38 38 38 1.00e+00 60 F Grimme-D3 -0.0374428491 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 0 408.10081099999985 AuxInfo=1/0/N:2,5,3,7,35,31,33,10,29,30,4,28;12,13,15,11;1/E:(6,7)(9,10);(1,2,3);/CRV:1.2,2.3,3.2,5.3,6.3,7.3,9.3,10.3,11.3,12.3;;/rA:38AuC2C3C3C3HCHHCP4CCHCHHHHHHHHHHHHC3C3C3C3HC3HC3HHH/rB:;s1s2;;s4;s5;s3;s7;s7;s4s7;s1;s11;s11;s2;s11;s15;s15;s15;s12;s12;s12;s13;s13;s13;s5;s10;s10;s4;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.610115 0.000000 2.125165 1.271373 0.000000 4.907014 2.750034 2.808058 0.000000 5.038212 2.513500 3.108816 1.369145 0.000000 5.048799 2.668124 3.250838 2.148587 1.094894 0.000000 3.221709 2.570710 1.486649 2.519683 3.365543 3.580735 0.000000 3.352882 3.341265 2.155045 3.466808 4.243129 4.244987 1.102660 0.000000 3.538089 3.143013 2.112794 2.874147 3.935739 4.387068 1.105988 1.779244 0.000000 4.545869 3.028132 2.496393 1.503156 2.474401 2.696360 1.575109 2.209414 2.215884 0.000000 2.313412 4.845061 4.426729 7.211542 7.323569 7.277134 5.345546 5.218040 5.503816 6.773567 0.000000 3.485331 5.661512 5.483255 8.087127 8.152917 8.265661 6.516848 6.609957 6.479897 7.920496 1.838452 0.000000 3.486683 5.719036 5.474668 8.231623 8.119278 7.845362 6.474130 6.227161 6.870270 7.748987 1.838176 2.927621 0.000000 3.112174 1.080943 2.321351 3.401700 2.786744 2.906711 3.647838 4.410002 4.161523 3.961851 5.107984 5.688466 5.824216 0.000000 3.452034 6.041650 5.291612 8.008590 8.379160 8.366184 5.779054 5.399378 5.770049 7.315644 1.838388 2.926127 2.929822 6.533227 0.000000 3.587537 6.044396 5.216761 7.788157 8.301959 8.423505 5.558139 5.256135 5.343114 7.131107 2.434692 3.138303 3.894091 6.603189 1.101961 0.000000 4.428912 7.036959 6.352983 9.090024 9.420453 9.387249 6.880908 6.487755 6.862773 8.413742 2.444859 3.080360 3.075444 7.449478 1.103260 1.802289 0.000000 3.581325 6.069801 5.199962 7.867990 8.271916 8.164122 5.511849 4.943484 5.617810 6.999768 2.437457 3.893537 3.157231 6.670631 1.101886 1.794484 1.802241 0.000000 3.618267 5.657596 5.410404 7.866608 8.067942 8.319398 6.326570 6.502649 6.107806 7.753535 2.436036 1.101884 3.893348 5.756703 3.142919 2.955859 3.409798 4.161441 0.000000 4.453428 6.725046 6.507455 9.156491 9.227036 9.301378 7.489199 7.490437 7.447710 8.926055 2.443676 1.103600 3.074267 6.748163 3.076286 3.399620 2.822339 4.085378 1.803070 0.000000 3.636664 5.444701 5.518181 8.002909 7.899794 7.999458 6.724212 6.940169 6.766942 8.004884 2.437018 1.101863 3.149559 5.265633 3.893019 4.158570 4.086982 4.765173 1.794676 1.802186 0.000000 3.633636 5.500315 5.504337 8.145808 7.859058 7.551527 6.676950 6.565445 7.142746 7.826902 2.435810 3.151603 1.101961 5.409532 3.895489 4.763148 4.084457 4.173872 4.170737 3.411097 2.975785 0.000000 4.454410 6.770801 6.500784 9.279422 9.197956 8.944613 7.454834 7.170675 7.777720 8.781381 2.443368 3.070948 1.103583 6.856688 3.082761 4.084348 2.820481 3.425636 4.077328 2.808773 3.402601 1.802465 0.000000 3.624540 5.756252 5.400950 8.111752 8.018025 7.634231 6.258890 5.859311 6.769978 7.470807 2.436818 3.893827 1.101924 5.978995 3.146808 4.168371 3.399297 2.976695 4.763541 4.078874 4.170923 1.794542 1.803176 0.000000 5.623388 3.021883 3.862324 2.156604 1.095102 1.864686 4.289312 5.237136 4.717798 3.490299 7.845575 8.470914 8.646869 2.940442 9.026186 8.928510 10.037404 9.023011 8.357552 9.559221 8.103786 8.285285 9.708146 8.651320 0.000000 5.365714 4.074227 3.415719 2.180611 3.342707 3.631624 2.165951 2.549332 2.441899 1.103333 7.504092 8.665710 8.558924 5.021667 7.830259 7.550778 8.931083 7.459062 8.419570 9.646122 8.841157 8.729333 9.555673 8.244091 4.280626 0.000000 4.765686 3.258188 2.847434 2.156054 2.599766 2.356767 2.191675 2.457039 3.100469 1.102497 6.946473 8.239522 7.678221 4.111901 7.544034 7.510671 8.619816 7.122543 8.212841 9.213636 8.286807 7.713854 8.736854 7.278995 3.689877 1.787173 0.000000 5.508525 3.566195 3.583716 1.485153 2.498556 3.497704 3.215705 4.241689 3.031419 2.564894 7.717535 8.348856 8.967212 4.120002 8.426766 8.027033 9.495441 8.413351 7.941408 9.427984 8.291904 8.918850 9.958282 8.976068 2.756821 2.789936 3.483801 0.000000 6.435171 4.800193 4.546810 2.523117 3.718224 4.616042 3.765574 4.618880 3.343854 3.068283 8.565582 9.237523 9.911416 5.465771 9.024420 8.513465 10.099732 8.951347 8.738505 10.282810 9.304811 9.979560 10.869158 9.871154 4.043723 2.743426 4.043391 1.415254 0.000000 5.607574 3.679684 3.994042 2.522129 3.016283 4.095255 4.062966 5.155381 3.768847 3.755814 7.689253 8.015892 8.996001 3.932733 8.559409 8.127135 9.572141 8.723119 7.543638 9.105909 7.843604 8.853447 9.945408 9.171636 2.812680 4.141270 4.624830 1.416152 2.431811 0.000000 7.312193 5.831472 5.610022 3.811772 4.900339 5.879192 4.906655 5.754691 4.265131 4.426818 9.309859 9.775588 10.786746 6.407740 9.702219 9.069233 10.739485 9.732294 9.145893 10.802038 9.857794 10.872043 11.690038 10.842538 5.018288 4.061580 5.433278 2.449451 1.402791 2.805585 0.000000 6.725231 5.192344 4.776787 2.744814 4.005725 4.720709 3.727499 4.383856 3.426356 2.831104 8.860003 9.712837 10.136536 5.968065 9.191684 8.714911 10.282198 8.989706 9.265532 10.733425 9.847550 10.267058 11.104304 9.980736 4.529410 2.156119 3.696244 2.180102 1.095268 3.429880 2.160582 0.000000 6.589146 4.946717 5.167045 3.810363 4.392436 5.480171 5.133023 6.187755 4.599391 4.925412 8.503259 8.623288 9.945604 5.160144 9.263035 8.698971 10.236564 9.514694 8.004465 9.681046 8.485949 9.842702 10.829593 10.203304 4.094659 5.107833 5.876492 2.449787 2.806904 1.401124 2.430112 3.901943 0.000000 5.181322 3.118741 3.743747 2.731700 2.758934 3.764282 4.204932 5.302314 4.091878 4.024481 7.226601 7.472928 8.423055 3.110634 8.299337 7.967662 9.277092 8.520751 7.090509 8.571939 7.173906 8.169403 9.378391 8.656343 2.354436 4.651989 4.740679 2.174065 3.425236 1.095315 3.900499 4.338146 2.165099 0.000000 7.384210 5.897356 5.876870 4.318910 5.177537 6.244851 5.495885 6.453097 4.817744 5.202751 9.284320 9.493414 10.806016 6.284817 9.816418 9.158739 10.806294 9.998567 8.805588 10.522656 9.483990 10.813321 11.674936 10.998949 5.044677 5.081333 6.218824 2.833759 2.434535 2.433713 1.404859 3.421057 1.406426 3.424475 0.000000 8.146278 6.801524 6.465424 4.686159 5.836723 6.762435 5.594101 6.319127 4.901765 5.097114 10.087265 10.589378 11.597273 7.437426 10.325586 9.639587 11.355342 10.310737 9.922001 11.585756 10.744275 11.749544 12.478784 11.615251 6.013198 4.525452 6.076188 3.437502 2.164523 3.900825 1.095266 2.478724 3.425134 4.995753 2.172338 0.000000 6.948142 5.403321 5.761674 4.684598 5.067684 6.138477 5.937782 7.002873 5.404211 5.853679 8.711361 8.606134 10.156290 5.434595 9.563908 8.994032 10.478409 9.927458 7.954514 9.642694 8.386333 9.990445 10.994426 10.520602 4.604741 6.128442 6.770578 3.438279 3.902158 2.163771 3.424895 4.997258 1.095357 2.487397 2.173774 4.333596 0.000000 8.255943 6.899438 6.871421 5.414125 6.249808 7.324462 6.494324 7.421257 5.737822 6.267971 10.038629 10.114154 11.623328 7.245890 10.508824 9.781342 11.460065 10.748373 9.349354 11.110437 10.120135 11.647221 12.447200 11.869025 6.054323 6.090199 7.295935 3.928973 3.427322 3.426386 2.172688 4.323545 2.173967 4.328469 1.095215 2.505795 2.507126 0.000000 0.7202411 0.1229032 0.1168333 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= 529 529 529 529 530 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1060.10917822150 -1060.40951115943 -0.300332937933 -1061.33736384777 -0.927852688338 -1061.38668905855 -0.049325210778 -1061.41093049279 -0.024241434246 -1061.41435784539 -0.003427352593 -1061.41468901998 -0.000331174597 -1061.41471556345 -0.000026543469 -1061.41472229584 -0.000006732385 -1061.41472276038 -0.000000464542 -1061.41472280208 -0.000000041705 -1061.41472280620 -0.000000004112 -1061.41472280692 -0.000000000726 -1061.41472280688 0.000000000039 -1061.41472280690 -0.000000000020 -1061.41472280692 -0.000000000019 -1061.41472281 16 9.672687402452e+02 -5.191742557581e+03 1.782282479728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 910735 IEndB= 910735 NGot= 5502926848 MDV= 5502325976 LenX= 5502325976 LenY= 5502032754 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. PT2623.500S 2023-07-17T17:37:33.000 -10.21220 -10.20921 -10.20400 -10.20399 -10.20399 -10.20130 -10.20073 -10.20015 -10.19825 -10.19782 -10.19750 -6.61388 -4.77472 -4.77470 -4.77312 -4.19479 -2.38505 -2.36320 -2.36068 -0.88689 -0.85987 -0.81678 -0.80743 -0.77172 -0.76465 -0.74910 -0.72677 -0.72660 -0.67699 -0.63960 -0.62185 -0.59125 -0.58456 -0.56632 -0.53127 -0.49993 -0.49490 -0.48814 -0.47609 -0.47195 -0.46381 -0.46291 -0.46129 -0.45606 -0.44077 -0.43594 -0.43580 -0.43077 -0.42123 -0.41347 -0.39706 -0.39023 -0.38961 -0.38549 -0.38369 -0.36516 -0.36269 -0.35962 -0.35155 -0.33698 -0.33491 -0.33213 -0.30810 -0.30114 -0.29414 -0.27650 -0.25651 -0.09896 -0.05901 -0.03949 -0.03671 -0.02915 -0.02014 -0.01920 -0.01093 -0.00115 0.00657 0.00724 0.01176 0.02163 0.02216 0.02578 0.02954 0.03153 0.03182 0.03395 0.03791 0.03964 0.04270 0.05002 0.05215 0.05451 0.05811 0.06155 0.06715 0.07093 0.07693 0.07865 0.08210 0.08468 0.08651 0.08779 0.09208 0.09468 0.09580 0.09885 0.10016 0.10479 0.10814 0.11076 0.11510 0.11534 0.12080 0.12367 0.12822 0.12864 0.12956 0.13156 0.13272 0.13731 0.14015 0.14341 0.14795 0.14906 0.15261 0.15811 0.16191 0.16234 0.16597 0.16893 0.17181 0.17346 0.17745 0.18230 0.18414 0.18703 0.19245 0.19413 0.19787 0.19898 0.20067 0.20315 0.20541 0.20647 0.21070 0.21365 0.21868 0.22709 0.22928 0.23030 0.23234 0.23288 0.23525 0.24143 0.24340 0.24911 0.24981 0.25208 0.25513 0.26153 0.26519 0.26804 0.27552 0.27880 0.28111 0.28326 0.28936 0.29182 0.29686 0.30165 0.30471 0.30670 0.31113 0.31562 0.31612 0.32097 0.32700 0.32881 0.33315 0.34114 0.35052 0.36015 0.36838 0.37833 0.38746 0.39430 0.40311 0.40936 0.41584 0.44070 0.44589 0.48461 0.49508 0.49663 0.50175 0.50323 0.50549 0.50706 0.51178 0.51967 0.52203 0.52610 0.52764 0.53047 0.53585 0.54440 0.54824 0.55478 0.55586 0.57314 0.58641 0.59035 0.59703 0.60186 0.61060 0.61359 0.61536 0.61893 0.62372 0.62883 0.63596 0.63928 0.64299 0.64476 0.64739 0.64843 0.65891 0.66379 0.67073 0.67698 0.68538 0.68680 0.69044 0.69140 0.69864 0.70661 0.70994 0.71506 0.71900 0.72269 0.72637 0.73780 0.73856 0.74545 0.75726 0.76625 0.76808 0.76975 0.77409 0.78221 0.79154 0.80304 0.80621 0.81269 0.81726 0.82167 0.82593 0.83364 0.84016 0.84413 0.85212 0.85973 0.87182 0.87579 0.89404 0.90130 0.91252 0.91821 0.92565 0.93471 0.94798 0.95004 0.96994 0.97871 0.98541 1.00665 1.01799 1.02249 1.02515 1.03570 1.04647 1.06129 1.08089 1.09251 1.09751 1.09937 1.11705 1.13006 1.14132 1.16724 1.18075 1.18409 1.21235 1.22217 1.24456 1.25571 1.26286 1.29887 1.31615 1.33350 1.34378 1.36173 1.40624 1.41189 1.41498 1.42223 1.42430 1.43303 1.44729 1.46975 1.47024 1.47978 1.49783 1.50024 1.51411 1.52548 1.53028 1.54349 1.54691 1.54779 1.54840 1.55058 1.55623 1.56399 1.56661 1.57222 1.57726 1.59157 1.59864 1.60052 1.60484 1.61639 1.62676 1.63440 1.63971 1.64298 1.65750 1.67322 1.68414 1.69276 1.69950 1.70132 1.71901 1.72649 1.72890 1.73931 1.74306 1.75342 1.75678 1.76735 1.78094 1.79206 1.79299 1.79971 1.81766 1.82351 1.82935 1.86826 1.87444 1.88372 1.89073 1.90589 1.91378 1.91801 1.93025 1.94727 1.95598 1.96120 1.96909 1.97807 1.98973 1.99382 1.99695 2.00558 2.00905 2.01820 2.04551 2.05863 2.08569 2.10874 2.12434 2.12985 2.14018 2.14391 2.14669 2.16946 2.17756 2.20386 2.20467 2.24648 2.26420 2.27301 2.27728 2.31680 2.32423 2.32990 2.37043 2.37261 2.38863 2.39346 2.41126 2.41409 2.41495 2.41782 2.43052 2.44796 2.46239 2.46782 2.47826 2.48023 2.48559 2.48983 2.52259 2.53954 2.54417 2.55144 2.58136 2.59556 2.59816 2.63387 2.63646 2.64040 2.64621 2.66268 2.66520 2.67409 2.67643 2.68927 2.69403 2.71201 2.72997 2.73624 2.74059 2.75259 2.77570 2.78319 2.78955 2.79435 2.80289 2.81282 2.82890 2.83364 2.85092 2.86289 2.87868 2.89371 2.91195 2.91996 2.92728 2.93158 2.93836 2.95309 2.97770 3.01210 3.03734 3.06922 3.08021 3.11247 3.12603 3.13477 3.16714 3.19349 3.25471 3.25912 3.26383 3.31459 3.32352 3.34553 3.38010 3.46628 3.50486 3.52567 3.55574 3.58188 3.66985 3.69046 3.69359 3.71819 3.71952 3.72039 3.73655 3.74815 3.77464 3.83854 3.96267 4.00222 4.08240 4.12806 4.12960 4.16028 4.29568 4.40738 4.80871 7.14942 13.98310 13.99099 14.05999 23.54414 23.58295 23.78306 23.82754 23.87606 23.87810 23.88380 23.90143 23.90877 23.93524 24.00420 24.04217 24.11263 24.12947 24.56131 43.69411 43.75617 43.97348 87.99813 163.32198 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 Au C C C C H C H H C P C C H C H H H H H H H H H H H H C C C C H C H C H H H 0.516064 -0.166628 -0.287271 0.987913 -0.985185 0.176534 -0.120699 0.199461 0.207624 -0.584118 0.532994 -0.658996 -0.669297 0.219708 -0.673936 0.212666 0.196029 0.212498 0.210110 0.193782 0.210326 0.210652 0.193614 0.210451 0.175945 0.170981 0.181670 1.239074 -0.326707 -0.878618 -0.234087 0.141907 -0.400086 0.152796 -0.222958 0.152282 0.150886 0.152619 1.00000 0.1214 -2.1737 -0.6894 2.2836 -109.4061 -74.4292 -114.3621 -4.3864 -0.6492 -3.5910 -10.0070 24.9700 -14.9629 -4.3864 -0.6492 -3.5910 37.8593 -588.4961 212.4358 -30.9628 -141.1802 80.1607 10.1947 -135.5284 48.1843 8.7008 -814.3359 -10110.4452 -2011.3660 238.4270 -86.1929 -64.7738 1181.5762 -94.2583 1077.3281 -1663.6637 -497.3943 -1812.7374 407.9273 73.3102 52.9479 GINC-KIMIK6008 EGARCIA 2023-07-17T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-1061.4147228 RMSD=5.117e-09 Dipole=0.2337473,-3.514698,1.0585571 Quadrupole=-7.4399672,18.5645497,-11.1245825,-3.261211,-0.4826366,-2.6698207 PG=C01 [X(C15H21Au1P1)] 0 0.134325 -0.4643 0.07181 0 1.149978 1.935879 0.214248 0 -0.086999 1.642939 0.235785 0 0.030513 4.441493 0.0371 0 1.269761 4.41376 0.618523 0 1.390623 4.155229 1.675569 0 -1.382907 2.369999 0.28196 0 -2.11033 1.869291 0.942267 0 -1.813019 2.376798 -0.736945 0 -1.132835 3.843889 0.778025 0 0.03727 -2.768557 -0.109454 0 0.933865 -3.432558 -1.570661 0 0.734726 -3.655533 1.341656 0 2.223108 1.842177 0.124528 0 -1.6905 -3.37365 -0.277812 0 -2.140925 -2.937474 -1.184005 0 -1.697152 -4.474282 -0.353625 0 -2.276046 -3.059629 0.60121 0 0.510967 -2.993189 -2.488408 0 0.832613 -4.531007 -1.603693 0 1.999551 -3.161551 -1.500161 0 1.795665 -3.382357 1.460408 0 0.647323 -4.745252 1.190761 0 0.18413 -3.361173 2.249639 0 2.159272 4.781792 0.096439 0 -2.072893 4.39666 0.610457 0 -0.934816 3.820869 1.862349 0 -0.168484 4.840993 -1.379402 0 -1.34365 5.517233 -1.785145 0 0.809359 4.543444 -2.359593 0 -1.524589 5.900744 -3.122307 0 -2.109353 5.776288 -1.04609 0 0.622836 4.918784 -3.696559 0 1.705598 3.983517 -2.07158 0 -0.543983 5.602313 -4.083026 0 -2.434698 6.43624 -3.413089 0 1.38578 4.668053 -4.441447 0 -0.689943 5.894968 -5.128275