Gaussian 09 16-Oct-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) 348.0473109999999 1 1 AuxInfo=1/0/N:28,7,3,10,5,2,4;12,13,15,11;1/E:;(1,2,3);/CRV:3.2;;/rA:31AuCC3CCHCHHCP4CCHCHHHHHHHHHHHHCHHH/rB:;s1s2;s2;s2s4;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;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7587.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 31 197 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 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 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 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 (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 6 8 9 14 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 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 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 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 31 31 31 1.00e+00 60 F Grimme-D3 -0.0278824402 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 0 348.0473109999999 AuxInfo=1/0/N:28,7,3,10,5,2,4;12,13,15,11;1/E:;(1,2,3);/CRV:3.2;;/rA:31AuCC3CCHCHHCP4CCHCHHHHHHHHHHHHCHHH/rB:;s1s2;s2;s2s4;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;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.050387 0.000000 2.020725 1.406459 0.000000 4.411198 1.667743 2.463950 0.000000 4.404423 1.585920 2.568390 1.454987 0.000000 4.532884 2.277582 2.763589 2.221187 1.096107 0.000000 3.130243 2.402411 1.509964 2.459687 2.852031 2.729099 0.000000 3.545840 2.952910 2.130838 3.065817 3.001160 2.460002 1.112838 0.000000 3.184940 3.302306 2.171343 3.371287 3.938518 3.817308 1.102701 1.756286 0.000000 4.348105 2.531965 2.452149 1.529552 2.513381 2.698407 1.550635 2.244050 2.220166 0.000000 2.354888 5.307549 4.375601 6.736683 6.681063 6.774024 5.370294 5.674155 5.171057 6.650243 0.000000 3.525357 6.499161 5.384728 7.847084 7.672846 7.517779 6.067639 6.095325 5.742157 7.529057 1.840911 0.000000 3.514445 6.301581 5.374919 7.549347 7.802652 8.032550 6.236156 6.758775 5.812547 7.359394 1.841923 2.920166 0.000000 3.251576 1.093025 2.201587 2.428384 2.272747 3.102852 3.431616 3.999987 4.231713 3.517607 5.253001 6.642708 6.201038 0.000000 3.529114 5.975232 5.394327 7.571264 7.302625 7.477870 6.638983 6.899627 6.662100 7.808311 1.840548 2.924127 2.920024 5.623212 0.000000 3.665460 5.859232 5.359344 7.501667 7.025639 7.108066 6.616483 6.725952 6.772808 7.811362 2.438052 3.153266 3.888796 5.524357 1.102070 0.000000 4.501621 7.063526 6.430973 8.644234 8.398472 8.550864 7.617419 7.862963 7.553437 8.824653 2.451947 3.069125 3.071715 6.713567 1.103309 1.801784 0.000000 3.665004 5.736365 5.361406 7.321617 7.124337 7.456196 6.717830 7.110279 6.812947 7.718562 2.437180 3.890729 3.137758 5.212926 1.102267 1.793098 1.801722 0.000000 3.679085 6.421577 5.371284 7.807245 7.437527 7.172961 6.057341 5.907826 5.878335 7.551991 2.438986 1.102120 3.888086 6.592672 3.137350 2.967993 3.385862 4.162025 0.000000 4.497856 7.496277 6.422430 8.876145 8.713427 8.589404 7.141401 7.195663 6.781552 8.583915 2.450957 1.103438 3.055317 7.558195 3.082653 3.429661 2.819344 4.084372 1.801859 0.000000 3.643539 6.579767 5.325877 7.760609 7.709224 7.495833 5.750106 5.766141 5.257398 7.233139 2.437581 1.102117 3.153946 6.877828 3.891606 4.168671 4.082033 4.762670 1.793514 1.801852 0.000000 3.647890 6.400365 5.334384 7.473865 7.860907 8.041031 5.949346 6.493570 5.352481 7.072476 2.439811 3.141843 1.102119 6.462724 3.888508 4.762645 4.078029 4.160538 4.168397 3.381878 2.977528 0.000000 4.489401 7.329651 6.414546 8.624611 8.819339 9.021445 7.282922 7.745316 6.846308 8.445223 2.450706 3.067047 1.103599 7.183845 3.064630 4.074347 2.806862 3.392354 4.068176 2.792111 3.418111 1.802285 0.000000 3.647872 6.076265 5.337544 7.294123 7.638785 8.015629 6.309675 6.967267 5.967819 7.252669 2.439474 3.888671 1.102150 5.836444 3.143476 4.163464 3.407653 2.961837 4.761713 4.065964 4.172840 1.793640 1.801977 0.000000 5.094377 2.222362 3.445776 2.201403 1.095193 1.850980 3.929781 4.059309 5.007456 3.506911 7.259210 8.337707 8.415875 2.431094 7.639559 7.296610 8.741915 7.364640 8.056162 9.340392 8.486437 8.584779 9.401100 8.173923 0.000000 4.664216 3.170407 3.007673 2.168441 3.441329 3.774399 2.185469 3.077958 2.389677 1.103385 6.845860 7.805689 7.280630 4.002689 8.096253 8.242659 9.070369 7.948143 7.976858 8.814365 7.443809 6.899236 8.378677 7.098301 4.345853 0.000000 5.268693 3.388353 3.362020 2.176750 2.877095 2.785366 2.229359 2.472157 2.832386 1.104338 7.564169 8.290136 8.339549 4.397646 8.741662 8.672682 9.757445 8.708680 8.234857 9.367486 7.935902 8.007928 9.413081 8.294159 3.812339 1.783022 0.000000 5.448944 2.713556 3.698104 1.507724 2.594408 3.534391 3.811254 4.534329 4.555686 2.633572 7.661872 8.963366 8.258109 2.978161 8.377881 8.398926 9.438893 7.953204 9.014349 9.939446 8.915601 8.212467 9.334933 7.820792 2.803838 2.734283 3.155627 0.000000 5.386739 3.109455 3.853491 2.165546 3.448689 4.365137 3.987200 4.895332 4.505824 2.884497 7.475522 8.859231 7.830295 3.282181 8.270222 8.435851 9.285703 7.795326 9.044806 9.788076 8.772626 7.730594 8.909166 7.315893 3.765649 2.570548 3.577288 1.102964 0.000000 6.399203 3.633373 4.539524 2.137325 3.124363 3.896669 4.353396 4.964330 5.077076 2.940633 8.660337 9.881324 9.256244 4.008873 9.435539 9.429175 10.499949 9.041561 9.905503 10.883712 9.768610 9.143933 10.343758 8.847043 3.286422 3.002522 3.091565 1.106523 1.787015 0.000000 5.727998 2.889372 4.128276 2.175331 2.746782 3.802940 4.550627 5.203812 5.373678 3.566959 7.845608 9.241774 8.506445 2.784629 8.323589 8.291321 9.392290 7.805439 9.247557 10.183278 9.320835 8.598021 9.546131 7.998886 2.530925 3.779289 4.093833 1.102864 1.797603 1.785000 0.000000 1.6399287 0.2418330 0.2361614 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -868.326208016875 -868.623888649274 -0.297680632399 -869.545033783944 -0.921145134670 -869.633523536533 -0.088489752589 -869.648205398152 -0.014681861620 -869.649146203454 -0.000940805302 -869.649329035270 -0.000182831816 -869.649337774623 -0.000008739352 -869.649338814653 -0.000001040030 -869.649338847785 -0.000000033133 -869.649338851730 -0.000000003945 -869.649338851995 -0.000000000265 -869.649338851959 0.000000000036 -869.649338851990 -0.000000000030 -869.649338852 14 7.764873098933e+02 -3.839748380433e+03 1.267543178942e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3252340144. IVT= 543564 IEndB= 543564 NGot= 5502926848 MDV= 2286323185 LenX= 2286323185 LenY= 2286151348 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 80200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. PT2305.400S 2023-10-16T09:46:33.000 -10.21177 -10.20691 -10.20009 -10.19997 -10.19973 -10.19647 -6.60300 -4.76401 -4.76399 -4.76166 -4.19050 -2.37988 -2.35805 -2.35479 -0.93305 -0.80838 -0.80150 -0.77247 -0.72226 -0.72210 -0.71978 -0.66410 -0.58501 -0.58302 -0.57262 -0.52210 -0.49526 -0.47703 -0.46940 -0.45839 -0.45820 -0.44828 -0.44032 -0.43209 -0.43181 -0.42967 -0.42646 -0.41731 -0.40808 -0.39786 -0.37929 -0.37726 -0.37229 -0.35506 -0.35149 -0.33617 -0.32801 -0.32781 -0.31457 -0.29610 -0.27979 -0.12131 -0.03407 -0.02444 -0.02070 -0.00860 0.00658 0.00979 0.01526 0.02402 0.02585 0.02755 0.03177 0.03304 0.03404 0.03542 0.03875 0.04796 0.05259 0.05587 0.05904 0.06260 0.06675 0.07067 0.07143 0.07759 0.07913 0.08555 0.08835 0.09217 0.09345 0.09720 0.09914 0.10122 0.10782 0.10947 0.11420 0.12039 0.12185 0.12369 0.12719 0.13012 0.13097 0.13356 0.13855 0.14011 0.14376 0.14757 0.14789 0.15805 0.16328 0.16765 0.17407 0.17590 0.17917 0.18719 0.19309 0.19568 0.19711 0.19888 0.20381 0.20666 0.20831 0.21747 0.22105 0.22901 0.23067 0.23316 0.23853 0.24448 0.24890 0.25181 0.26013 0.26503 0.27080 0.27503 0.27651 0.27862 0.28433 0.29215 0.29551 0.30094 0.31199 0.31397 0.32335 0.32530 0.33020 0.34097 0.35039 0.36666 0.37405 0.39240 0.39628 0.40066 0.41432 0.42641 0.44932 0.45460 0.47316 0.48962 0.49770 0.50367 0.50905 0.50986 0.51350 0.51540 0.51911 0.53120 0.53709 0.55143 0.56585 0.57076 0.59145 0.59826 0.60254 0.61335 0.61435 0.62015 0.62208 0.62571 0.63240 0.63820 0.64134 0.64477 0.65013 0.65139 0.65851 0.66508 0.67177 0.67629 0.67835 0.68278 0.69336 0.70060 0.70772 0.71667 0.71783 0.72735 0.73740 0.74299 0.74896 0.75355 0.76857 0.77365 0.79490 0.80410 0.81276 0.82499 0.84579 0.86074 0.86141 0.89493 0.90684 0.92673 0.93440 0.94961 0.95542 0.96237 0.98185 1.00872 1.01458 1.02927 1.05317 1.08103 1.09694 1.10562 1.17553 1.19399 1.21465 1.21799 1.22001 1.24354 1.26299 1.28419 1.30239 1.31476 1.35145 1.35799 1.39812 1.40897 1.41551 1.41844 1.42048 1.42970 1.43377 1.44911 1.45677 1.49822 1.51534 1.53418 1.54829 1.55054 1.55108 1.55132 1.55210 1.55905 1.56882 1.57176 1.57754 1.59831 1.60186 1.60779 1.61859 1.62673 1.63521 1.64961 1.65606 1.66163 1.66829 1.67622 1.70349 1.70424 1.70481 1.71943 1.73568 1.73980 1.74375 1.77685 1.79210 1.79379 1.79774 1.81421 1.84153 1.85277 1.87334 1.87907 1.89196 1.92709 1.93661 1.96136 1.96498 1.99501 1.99938 2.00715 2.01207 2.01779 2.04094 2.06733 2.07646 2.10437 2.11579 2.12824 2.13765 2.14728 2.14888 2.20386 2.20788 2.20852 2.22690 2.23663 2.27403 2.27857 2.33552 2.35008 2.37879 2.40231 2.41577 2.41630 2.41892 2.43131 2.45118 2.45238 2.46976 2.47663 2.48064 2.48338 2.48674 2.48746 2.50435 2.52147 2.54480 2.55001 2.55328 2.57502 2.59746 2.61038 2.63022 2.63832 2.64596 2.65918 2.66896 2.67908 2.68884 2.72945 2.74180 2.76777 2.78844 2.79270 2.81586 2.82637 2.85645 2.88428 2.90820 2.91552 2.92230 2.92484 2.93511 2.96431 3.00001 3.03756 3.13988 3.14830 3.17119 3.24695 3.25839 3.26393 3.34382 3.43836 3.55260 3.61745 3.66944 3.67303 3.69501 3.69609 3.72217 3.72272 3.73759 3.75044 3.77618 3.79961 3.87011 4.04634 4.16727 4.28330 4.34032 4.44723 7.15845 13.99091 13.99867 14.07407 23.62256 23.73000 23.81020 23.84947 23.87942 23.88067 23.88554 23.89075 23.91994 24.04398 43.69925 43.76397 44.02670 88.03521 163.33142 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 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 H H H 0.573800 -0.097106 -0.366711 0.715767 -0.642315 0.197150 -0.361463 0.221784 0.203095 -0.605829 0.540584 -0.675005 -0.668618 0.198436 -0.661118 0.206305 0.189974 0.206766 0.206959 0.189655 0.207326 0.206575 0.189664 0.206884 0.202759 0.178818 0.196269 -0.467859 0.173226 0.176863 0.157362 1.00000 -0.4393 1.3248 0.3255 1.4332 -91.8666 -34.6374 -88.3800 -3.2020 0.0386 0.7097 -20.2386 36.9906 -16.7520 -3.2020 0.0386 0.7097 5.1501 -26.1943 -1.5204 0.1314 -17.5088 -2.0021 1.2400 -10.1341 13.8170 -0.7924 -481.0747 -4405.7003 -606.1862 6.5318 -6.5578 7.4767 43.6890 -10.9083 10.1541 -905.8573 -182.7012 -909.0436 -1.8152 -6.3023 -5.4695 GINC-KIMIK6006 EGARCIA 2023-10-16T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-869.6493389 RMSD=3.742e-09 Dipole=-0.1409119,0.0787533,0.0862325 Quadrupole=-15.0468968,27.5015964,-12.4546996,-2.3805993,0.0286905,0.5276363 PG=C01 [X(C10H19Au1P1)] 0 -0.121557 -0.437471 -0.077843 0 -0.349746 2.463108 0.838361 0 -0.293589 1.568902 -0.245783 0 0.06999 3.958702 0.231412 0 -1.286123 3.736586 0.709543 0 -2.11492 3.632851 -0.000235 0 -0.304053 2.314132 -1.558991 0 -1.35108 2.320916 -1.935948 0 0.271644 1.778137 -2.331799 0 0.26541 3.726706 -1.267761 0 0.07401 -2.77685 0.108051 0 -0.9302 -3.705426 -1.124127 0 1.797208 -3.381396 -0.13235 0 -0.111726 2.170412 1.864216 0 -0.437541 -3.442111 1.746147 0 -1.491044 -3.178528 1.9338 0 -0.321831 -4.539151 1.766257 0 0.188456 -2.990696 2.533132 0 -1.997173 -3.472468 -0.97591 0 -0.769065 -4.790626 -1.006006 0 -0.635021 -3.396945 -2.140183 0 2.150485 -3.088617 -1.134419 0 1.830208 -4.480178 -0.034777 0 2.453387 -2.92375 0.625755 0 -1.562839 4.113973 1.699722 0 1.340775 3.752445 -1.513495 0 -0.231566 4.523347 -1.849088 0 1.076341 4.765134 1.012537 0 2.098662 4.37974 0.861337 0 1.049395 5.811137 0.652613 0 0.848812 4.774218 2.091637