Gaussian 09 17-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) 408.1008109999999 1 1 AuxInfo=1/0/N:5,7,4,1,35,31,33,11,29,30,10,28;16,17,18,15;14/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:38CHHC3C3HC3HHC3CHHAuP4CCCHHHHHHHHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s1;s4;s5;;s7;s7;s7;s1s10;s11;s11;s4s5;s14;s15;s15;s15;s18;s18;s18;s16;s16;s16;s17;s17;s17;s10;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-142189.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #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 12 1 1 12 12 1 12 1 1 12 12 1 1 197 31 12 12 12 1 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 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 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 1 0 1 1 0 0 1 1 3 1 0 0 0 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) 1 4 5 7 10 11 16 17 18 28 29 30 31 33 35 2 3 6 8 9 12 13 19 20 21 22 23 24 25 26 27 32 34 36 37 38 15 6-311+G(d,p) 14 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 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 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 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 15 15 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 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 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= 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 38 38 38 1.00e+00 60 F Grimme-D3 -0.0538516341 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 0 408.1008109999999 AuxInfo=1/0/N:5,7,4,1,35,31,33,11,29,30,10,28;16,17,18,15;14/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:38CHHC3C3HC3HHC3CHHAuP4CCCHHHHHHHHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s1;s4;s5;;s7;s7;s7;s1s10;s11;s11;s4s5;s14;s15;s15;s15;s18;s18;s18;s16;s16;s16;s17;s17;s17;s10;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.104549 0.000000 1.106712 1.775018 0.000000 1.465748 2.109149 2.086658 0.000000 2.707874 3.294360 3.191193 1.247021 0.000000 3.737589 4.361350 4.088319 2.301527 1.082463 0.000000 3.593112 4.105403 4.463796 3.653561 4.114846 4.799427 0.000000 4.542286 4.919455 5.480737 4.490092 4.807570 5.409799 1.094670 0.000000 3.806789 4.554302 4.489354 3.759061 4.089493 4.622533 1.095091 1.860695 0.000000 2.580368 2.893074 3.522155 3.032337 3.840894 4.748546 1.355154 2.153127 2.135881 0.000000 1.557162 2.207057 2.195451 2.507344 3.569811 4.521666 2.479634 3.502106 2.685649 1.519678 0.000000 2.156139 2.490510 2.483095 3.426271 4.574891 5.549431 3.220464 4.163679 3.472024 2.177377 1.105889 0.000000 2.176150 3.098298 2.480500 2.785019 3.630975 4.410803 2.550358 3.642828 2.280886 2.153866 1.102545 1.770183 0.000000 3.297978 3.226935 4.192694 2.343442 2.208848 2.875313 4.101428 4.430862 4.605724 3.646463 4.033575 4.922839 4.581255 0.000000 5.332327 4.928917 6.268669 4.614157 4.452974 4.899611 5.578550 5.508365 6.311924 5.184199 5.933289 6.672827 6.632040 2.306954 0.000000 6.568707 6.215407 7.359688 5.622054 5.157809 5.293705 7.139375 7.102209 7.733413 6.814149 7.396271 8.193217 7.997805 3.420020 1.838271 0.000000 6.411955 6.130340 7.450485 5.723410 5.506238 5.860347 5.565858 5.141021 6.350133 5.517990 6.621285 7.376894 7.242487 3.503411 1.836218 2.920807 0.000000 5.704916 4.975853 6.592347 5.403404 5.595992 6.243882 6.366874 6.332045 7.244866 5.665274 6.340283 6.822348 7.241044 3.459034 1.835145 2.926920 2.947176 0.000000 5.525263 4.711684 6.280876 5.270383 5.513804 6.177065 6.808743 6.934418 7.623423 5.965991 6.388312 6.818607 7.302979 3.578043 2.427910 3.123300 3.903738 1.101866 0.000000 6.804979 6.069857 7.695469 6.475580 6.594281 7.168814 7.258954 7.107923 8.163372 6.633908 7.395198 7.862685 8.294118 4.430471 2.439122 3.088061 3.087222 1.103533 1.803398 0.000000 5.364683 4.587819 6.299595 5.303951 5.696684 6.471819 5.811038 5.754452 6.769282 5.037487 5.797844 6.168412 6.762707 3.608246 2.432480 3.892994 3.185606 1.101529 1.796906 1.805356 0.000000 6.413409 6.006939 7.081842 5.494049 5.067711 5.213307 7.535839 7.644092 8.088309 7.066415 7.437400 8.190246 8.053236 3.541693 2.435565 1.101706 3.887252 3.133871 2.929411 3.408541 4.148720 0.000000 7.520900 7.089722 8.340869 6.652300 6.237275 6.383901 7.925979 7.783019 8.587840 7.609807 8.291057 9.042293 8.942425 4.399755 2.439606 1.103227 3.064226 3.082742 3.391450 2.836523 4.093728 1.802556 0.000000 6.794306 6.613876 7.567267 5.671820 4.988777 4.913932 7.129138 7.071314 7.604251 6.985481 7.572663 8.466668 8.039777 3.555718 2.438469 1.101831 3.142020 3.894179 4.142071 4.096580 4.764860 1.795403 1.802827 0.000000 6.624750 6.518219 7.641376 5.758517 5.339235 5.515484 5.507570 5.045361 6.150420 5.689687 6.788474 7.650032 7.259171 3.624131 2.432997 3.146704 1.101858 3.907760 4.764475 4.098669 4.192819 4.165249 3.407290 2.969422 0.000000 7.396058 7.026318 8.423259 6.737152 6.515501 6.837976 6.612716 6.133918 7.424693 6.533631 7.644327 8.350309 8.307763 4.463783 2.441189 3.059004 1.103484 3.113191 4.103447 2.848401 3.473652 4.066674 2.792470 3.387490 1.803145 0.000000 6.158144 5.869005 7.243285 5.671814 5.644107 6.132909 4.934355 4.408131 5.817573 4.898725 6.143283 6.818449 6.801304 3.680170 2.432647 3.885554 1.099850 3.157442 4.179465 3.396405 3.002317 4.756386 4.064352 4.163989 1.793937 1.801218 0.000000 3.199454 2.963768 4.214785 3.722484 4.556332 5.525590 2.493585 2.763547 3.494039 1.491194 2.589413 2.878976 3.503288 3.617688 4.560823 6.333963 4.864257 4.645783 5.025801 5.548927 3.843379 6.619034 6.982661 6.708471 5.303849 5.754235 4.130160 0.000000 3.366101 2.770461 4.196684 4.263216 5.288598 6.338174 3.747666 4.116995 4.648419 2.535217 2.999711 2.827966 4.060645 4.346810 5.147281 6.872324 5.706370 4.747123 4.924669 5.642476 3.840045 6.997935 7.467450 7.417043 6.320333 6.471379 5.011458 1.415826 0.000000 4.354867 4.074729 5.432812 4.521666 5.079091 5.924431 2.982228 2.727981 4.065906 2.534228 3.871314 4.279030 4.671097 3.658019 3.927155 5.756560 3.784032 4.071482 4.734867 4.797994 3.259135 6.245180 6.251497 6.132366 4.287244 4.599511 2.894917 1.418726 2.423354 0.000000 4.582800 3.792472 5.384129 5.379182 6.328680 7.359583 4.925203 5.081729 5.907239 3.827542 4.394614 4.179524 5.462521 5.010357 5.216037 6.917953 5.701682 4.365555 4.583089 5.082144 3.331214 7.059905 7.330153 7.617487 6.503617 6.262619 4.983126 2.457903 1.404205 2.800994 0.000000 3.008317 2.447550 3.607571 4.202015 5.362253 6.436244 4.066561 4.653137 4.788189 2.763060 2.658604 2.153834 3.699300 4.814761 5.920243 7.555588 6.648705 5.532537 5.534663 6.480559 4.702268 7.558569 8.224737 8.081335 7.212475 7.448969 6.016520 2.182659 1.094825 3.425624 2.153025 0.000000 5.358084 4.837448 6.401315 5.596202 6.166132 7.018155 4.364666 4.030049 5.454835 3.823500 5.029599 5.267990 5.928624 4.442487 4.038897 5.833516 3.793282 3.644408 4.403320 4.148501 2.665447 6.338152 6.109563 6.393954 4.566434 4.317573 2.858277 2.456870 2.799951 1.400942 2.424635 3.894173 0.000000 4.734333 4.656493 5.828770 4.616413 4.936030 5.635335 2.694230 2.151741 3.708264 2.746745 4.199801 4.798161 4.802218 3.590239 3.849493 5.591761 3.354454 4.426989 5.189565 5.086259 3.807423 6.214304 6.098948 5.788705 3.616692 4.253168 2.462276 2.176673 3.419689 1.094959 3.895560 4.339709 2.159957 0.000000 5.460892 4.728642 6.388737 5.972013 6.727674 7.675544 5.181601 5.054072 6.251181 4.339247 5.250271 5.237301 6.268056 5.066388 4.715592 6.435570 4.849697 3.810409 4.321463 4.311915 2.709339 6.753877 6.682757 7.151173 5.732915 5.262136 4.053639 2.848589 2.435828 2.436789 1.403575 3.415653 1.407407 3.423576 0.000000 5.096159 4.207671 5.738598 6.035701 7.056856 8.110629 5.871338 6.102516 6.801547 4.698418 5.018028 4.616660 6.093591 5.823376 6.007590 7.608686 6.627556 4.931833 4.973175 5.589737 3.946871 7.638391 7.985153 8.383266 7.479417 7.114107 5.963921 3.443040 2.164547 3.896212 1.095265 2.465053 3.421392 4.990762 2.171303 0.000000 6.305814 5.815467 7.373863 6.380300 6.796785 7.552695 5.023765 4.493481 6.096156 4.697602 5.993256 6.303282 6.832565 4.931590 4.073947 5.756485 3.396584 3.734610 4.666812 3.972215 2.898223 6.403705 5.864371 6.294056 4.198710 3.716774 2.407643 3.445268 3.895684 2.165369 3.418908 4.989872 1.095743 2.482253 2.171447 4.329446 0.000000 6.457937 5.651375 7.351172 6.958027 7.684712 8.614328 6.251846 6.059972 7.328812 5.434091 6.317680 6.253749 7.348397 5.905445 5.211731 6.805551 5.274114 4.022187 4.531320 4.275517 2.973595 7.121980 6.890970 7.609098 6.247975 5.473650 4.530547 3.943568 3.430130 3.429456 2.174289 4.318005 2.176243 4.326300 1.095003 2.509117 2.505155 0.000000 0.3874367 0.3050127 0.2061203 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= 539 539 539 539 539 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1060.07335241657 -1060.47061778287 -0.397265366299 -1061.19639466619 -0.725776883329 -1061.19566921005 0.000725456141 -1061.20813038859 -0.012461178541 -1061.20952580810 -0.001395419507 -1061.20962195504 -0.000096146934 -1061.20962420972 -0.000002254682 -1061.20962499189 -0.000000782174 -1061.20962508609 -0.000000094203 -1061.20962509485 -0.000000008757 -1061.20962509531 -0.000000000459 -1061.20962509525 0.000000000059 -1061.20962509534 -0.000000000089 -1061.20962509525 0.000000000086 -1061.20962510 15 9.667725974510e+02 -5.454598758012e+03 1.913694895732e+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. PT2929.700S 2023-07-17T17:37:48.000 -10.20529 -10.20049 -10.19629 -10.19577 -10.19422 -10.19270 -10.19225 -10.19179 -10.19077 -10.19014 -10.17883 -6.62054 -4.77760 -4.77753 -4.77622 -4.20379 -2.39472 -2.37372 -2.36872 -0.88982 -0.86610 -0.83073 -0.81373 -0.78640 -0.77208 -0.75234 -0.73255 -0.73115 -0.68640 -0.64213 -0.62600 -0.59200 -0.58550 -0.57120 -0.53893 -0.51252 -0.50236 -0.48651 -0.47894 -0.47792 -0.46815 -0.46711 -0.46360 -0.45025 -0.44400 -0.43911 -0.43831 -0.43613 -0.42349 -0.42107 -0.40095 -0.39813 -0.39427 -0.39056 -0.38512 -0.37284 -0.36672 -0.36500 -0.35840 -0.34718 -0.34659 -0.33364 -0.32008 -0.31035 -0.29721 -0.28129 -0.25495 -0.07788 -0.06531 -0.04361 -0.03264 -0.02724 -0.01734 -0.00833 0.00088 0.00133 0.01156 0.02211 0.02336 0.02544 0.02697 0.02788 0.03621 0.04145 0.04462 0.04636 0.04725 0.05352 0.06019 0.06256 0.06530 0.06887 0.07087 0.07274 0.07799 0.08424 0.08668 0.08879 0.09256 0.09526 0.09535 0.09766 0.10178 0.10329 0.10531 0.11195 0.11279 0.11624 0.12117 0.12497 0.12647 0.12846 0.13232 0.13608 0.13906 0.14150 0.14552 0.14809 0.15047 0.15357 0.15613 0.15958 0.16275 0.16517 0.16825 0.17081 0.17136 0.17496 0.17644 0.18055 0.18250 0.18559 0.18711 0.19230 0.19435 0.19477 0.19954 0.20344 0.20352 0.20669 0.21153 0.21422 0.21764 0.22207 0.22273 0.22709 0.23133 0.23343 0.23889 0.24170 0.24288 0.24455 0.25096 0.25551 0.25682 0.26102 0.26289 0.26772 0.27656 0.27847 0.28055 0.28224 0.28627 0.29097 0.29343 0.29900 0.30209 0.30684 0.30816 0.30908 0.32064 0.32074 0.32461 0.32603 0.33078 0.34254 0.34528 0.35468 0.36056 0.36815 0.37315 0.38222 0.39280 0.39431 0.40543 0.41020 0.42127 0.44022 0.45570 0.47077 0.48377 0.49449 0.49869 0.50334 0.50914 0.51162 0.51806 0.52531 0.52733 0.53102 0.53799 0.54499 0.54875 0.55450 0.56254 0.56808 0.57601 0.58091 0.58738 0.59071 0.60834 0.61152 0.62727 0.62944 0.63138 0.63652 0.63997 0.64174 0.64753 0.65248 0.65835 0.66045 0.66587 0.66766 0.67409 0.67479 0.67926 0.68318 0.68810 0.69005 0.69728 0.70575 0.70919 0.71500 0.71876 0.73046 0.73428 0.73845 0.74198 0.74468 0.74825 0.75537 0.76374 0.76665 0.76868 0.77571 0.77749 0.78987 0.79583 0.80535 0.81315 0.82257 0.82519 0.83513 0.84301 0.84536 0.85415 0.85877 0.86854 0.87937 0.88192 0.89521 0.89982 0.91327 0.91570 0.92419 0.93482 0.95166 0.96032 0.96480 0.97947 0.98829 0.99930 1.01900 1.02437 1.02844 1.04340 1.04720 1.05705 1.07170 1.07958 1.08858 1.09393 1.10451 1.10956 1.11397 1.12051 1.12829 1.13786 1.15620 1.18402 1.20196 1.22165 1.23062 1.25777 1.27212 1.29294 1.30216 1.32858 1.36384 1.37100 1.37688 1.38518 1.40796 1.41185 1.41681 1.42391 1.43830 1.45709 1.47117 1.47656 1.48505 1.49974 1.50890 1.51596 1.52933 1.53721 1.54558 1.54718 1.55076 1.55278 1.56052 1.57299 1.57727 1.58607 1.59387 1.59847 1.60323 1.61675 1.62052 1.62941 1.63489 1.64343 1.64545 1.65616 1.65709 1.66991 1.67934 1.70124 1.70636 1.71344 1.71623 1.71847 1.72882 1.74594 1.74941 1.75209 1.75442 1.76773 1.77032 1.78664 1.80491 1.80888 1.81130 1.82520 1.83323 1.84059 1.85969 1.88143 1.89092 1.89368 1.90890 1.92510 1.93090 1.93616 1.95412 1.96944 1.97546 1.98372 1.99037 1.99596 1.99679 2.00755 2.01833 2.02341 2.04387 2.04740 2.06192 2.11173 2.12921 2.13933 2.14526 2.15056 2.15741 2.18846 2.19057 2.21032 2.22532 2.24277 2.25377 2.26312 2.28064 2.30357 2.32915 2.35912 2.39040 2.39552 2.41769 2.41905 2.43706 2.43876 2.44288 2.45840 2.46961 2.47858 2.49379 2.49792 2.50430 2.50835 2.52855 2.53829 2.55062 2.56563 2.57590 2.58233 2.59276 2.60089 2.62018 2.63093 2.65261 2.65427 2.66561 2.66772 2.67868 2.68263 2.69732 2.69850 2.71748 2.72076 2.73442 2.75066 2.76268 2.77203 2.77727 2.77881 2.80232 2.81162 2.81350 2.82898 2.85777 2.87079 2.87664 2.88578 2.89391 2.90852 2.91863 2.93713 2.95612 2.96722 2.97253 2.98171 2.98582 3.01013 3.02114 3.02737 3.05852 3.09286 3.11169 3.13955 3.18218 3.21250 3.25089 3.27310 3.28787 3.34933 3.36594 3.39946 3.42651 3.45088 3.50483 3.52706 3.55405 3.59720 3.68179 3.69941 3.70267 3.73079 3.73485 3.74118 3.75571 3.77096 3.78857 3.82489 3.96842 4.00888 4.05037 4.12754 4.14047 4.17322 4.30982 4.44167 4.80527 7.15405 13.99836 14.02114 14.05869 23.57377 23.63790 23.79859 23.85196 23.91243 23.91465 23.93200 23.93647 23.95589 23.97314 24.03196 24.06861 24.15368 24.18869 24.82712 44.19188 44.31165 44.39186 89.12534 163.35142 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 C H H C C H C H H C C H H Au P C C C H H H H H H H H H C C C C H C H C H H H -0.680002 0.225925 0.239588 1.069897 -0.902643 0.218820 -0.601476 0.170371 0.170627 0.469302 -0.880793 0.211101 0.206004 0.611381 0.751810 -0.659899 -0.913366 -0.919531 0.242108 0.229681 0.294678 0.243840 0.221114 0.241954 0.249207 0.235336 0.228141 1.039906 -0.543198 0.029675 -0.512727 0.167760 -0.626329 0.151279 -0.203760 0.170760 0.180976 0.172486 1.00000 -1.7295 -2.7595 -3.0813 4.4833 -99.9950 -104.0183 -101.6489 10.1234 -4.2229 -14.7186 1.8924 -2.1309 0.2385 10.1234 -4.2229 -14.7186 46.6930 95.8186 -264.4207 4.8815 15.4959 -66.4617 16.5320 2.5022 -48.8596 0.0831 -1858.3122 -1396.9463 -3687.4092 -327.8143 148.8344 -374.9448 164.2621 41.2086 93.3325 -532.6346 -885.9624 -772.5039 73.5773 -3.7683 -127.5345 GINC-KIMIK6009 EGARCIA 2023-07-17T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-1061.2096251 RMSD=5.377e-09 Dipole=-0.4331785,-0.5552527,-2.3463379 Quadrupole=1.4069478,-1.584236,0.1772882,7.5265001,-3.1395976,-10.9428949 PG=C01 [X(C15H21Au1P1)] 0 -1.438198 -2.795979 2.026589 0 -0.35458 -2.836274 1.816405 0 -1.753777 -3.826916 2.276368 0 -2.156819 -2.394064 0.813961 0 -2.894178 -2.087382 -0.143801 0 -3.732119 -2.048213 -0.827941 0 -2.385019 0.534612 2.986353 0 -2.197555 1.605088 2.855051 0 -3.423336 0.242336 3.175289 0 -1.394804 -0.390123 2.958401 0 -1.7364 -1.846812 3.224467 0 -1.170819 -2.235912 4.091479 0 -2.804922 -1.931482 3.482727 0 -1.108122 -0.8873 -0.642616 0 0.402117 0.377266 -1.843485 0 0.215053 0.072628 -3.646661 0 0.229106 2.193821 -1.638812 0 2.146081 -0.036727 -1.449838 0 2.315841 -1.10532 -1.658162 0 2.822537 0.575589 -2.070533 0 2.334928 0.160199 -0.382635 0 0.380406 -0.996594 -3.854458 0 0.952761 0.677153 -4.20114 0 -0.803764 0.34858 -3.962721 0 -0.795983 2.493788 -1.909556 0 0.952849 2.713222 -2.290038 0 0.417541 2.461297 -0.588755 0 0.025378 -0.02782 2.683664 0 1.092735 -0.856782 3.105724 0 0.357171 1.171504 2.002255 0 2.430591 -0.493361 2.882437 0 0.88797 -1.787019 3.645513 0 1.691738 1.547017 1.80086 0 -0.444289 1.815439 1.625499 0 2.739133 0.71492 2.238323 0 3.233388 -1.152704 3.229407 0 1.921185 2.489599 1.291404 0 3.781877 1.005804 2.073695