Gaussian 09 29-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) 360.05801099999996 1 1 AuxInfo=1/0/N:31,1,3,12,8,6,9,2;16,17,18,15;14/E:;(1,2,3);/CRV:2.3,5.3,6.3,8.3;;/rA:34CC3CHHC3HCCHHCHAuP4CCCHHHHHHHHHHHHCHHH/rB:;;s3;s3;s2s3;s6;s1s2;s2;s9;s9;s3s9;s1;s1s8;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s8;s12;s12;s1;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-46848.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 12 12 12 1 1 12 1 12 12 1 1 12 1 197 31 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 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 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 0 1 0 0 1 1 0 1 3 1 0 0 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 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 2 3 6 8 9 12 16 17 18 31 4 5 7 10 11 13 19 20 21 22 23 24 25 26 27 28 29 30 32 33 34 15 6-311+G(d,p) 14 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 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 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 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 34 34 34 1.00e+00 60 F Grimme-D3 -0.0326584546 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 0 360.05801099999996 AuxInfo=1/0/N:31,1,3,12,8,6,9,2;16,17,18,15;14/E:;(1,2,3);/CRV:2.3,5.3,6.3,8.3;;/rA:34CC3CHHC3HCCHHCHAuP4CCCHHHHHHHHHHHHCHHH/rB:;;s3;s3;s2s3;s6;s1s2;s2;s9;s9;s3s9;s1;s1s8;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s8;s12;s12;s1;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.527577 0.000000 4.890336 2.370073 0.000000 5.704583 3.214170 1.096436 0.000000 5.456073 3.008805 1.101166 1.757926 0.000000 3.758917 1.348667 1.503808 2.178421 2.141699 0.000000 4.173563 2.157899 2.288775 2.640215 2.722375 1.086993 0.000000 1.384623 1.456389 3.770749 4.540568 4.337851 2.476135 2.792488 0.000000 3.135092 1.518200 2.467529 3.373528 3.049285 2.367381 3.413678 2.637033 0.000000 3.323910 2.155937 3.049558 4.075493 3.277372 3.003622 3.990290 3.026188 1.100618 0.000000 3.007408 2.191012 3.368335 4.118062 4.071446 3.212822 4.205234 2.916202 1.096070 1.761604 0.000000 4.571420 2.404405 1.551652 2.222804 2.212721 2.395139 3.439648 3.814661 1.550512 2.212446 2.214254 0.000000 1.090393 2.755602 4.956894 5.807683 5.533340 4.097814 4.737134 2.127739 2.788250 2.881306 2.386905 4.300328 0.000000 2.350096 3.085002 5.001188 6.001562 5.086551 3.979556 4.282910 2.400267 3.670358 3.245963 4.098769 4.983580 2.774830 0.000000 4.634566 5.063662 6.430759 7.465438 6.135661 5.664038 5.870962 4.649655 5.435012 4.684664 6.007098 6.532462 4.906124 2.319641 0.000000 5.578675 6.381302 7.886413 8.858451 7.621721 6.925033 6.904913 5.670492 6.999235 6.366851 7.518701 8.137567 6.054856 3.478945 1.831838 0.000000 5.761784 5.383500 6.086836 7.053071 5.504390 5.584485 5.713351 5.373155 5.739284 4.983468 6.554423 6.457347 6.043804 3.468628 1.832869 2.919502 0.000000 5.478831 6.099797 7.412690 8.498342 7.100883 6.868416 7.283564 5.797612 6.050837 5.105597 6.456800 7.185269 5.412956 3.474758 1.832152 2.919467 2.920196 0.000000 5.598668 6.262666 7.719255 8.617303 7.471142 6.658760 6.472422 5.504492 7.091824 6.592331 7.671424 8.156152 6.241759 3.610737 2.426799 1.093289 3.144215 3.879203 0.000000 6.615204 7.291042 8.628696 9.605205 8.254895 7.770359 7.754095 6.683338 7.826169 7.112768 8.386503 8.895823 7.028783 4.441584 2.431348 1.094805 3.060696 3.072241 1.787006 0.000000 5.438774 6.662076 8.403524 9.386305 8.256236 7.364069 7.381515 5.775557 7.256838 6.655759 7.630977 8.526520 5.892286 3.626362 2.426732 1.093402 3.878725 3.132624 1.779668 1.787572 0.000000 5.780724 5.215130 5.821008 6.700495 5.236853 5.213966 5.148969 5.187006 5.819563 5.234052 6.704126 6.438019 6.226690 3.597197 2.427043 3.146394 1.093283 3.879574 2.979165 3.398034 4.159485 0.000000 6.765020 6.474082 7.096002 8.044995 6.442334 6.655902 6.760191 6.443898 6.773832 5.963650 7.573195 7.459697 7.021408 4.434906 2.433889 3.060711 1.094871 3.077022 3.393062 2.798165 4.058827 1.787118 0.000000 5.741592 5.033360 5.458735 6.439977 4.800194 5.197832 5.486291 5.295621 5.157573 4.335317 6.016320 5.734341 5.874279 3.610900 2.426556 3.877682 1.093310 3.130000 4.158061 4.056518 4.742261 1.779796 1.787408 0.000000 6.533258 7.061156 8.224850 9.297693 7.807117 7.730664 8.090195 6.790511 7.029035 6.059853 7.489191 8.075750 6.503011 4.439294 2.433055 3.063611 3.073533 1.094666 4.066498 2.813511 3.381087 4.075236 2.828178 3.391511 0.000000 5.450103 5.796519 6.916606 8.008241 6.583604 6.566955 7.118174 5.725823 5.501990 4.473494 5.904762 6.547874 5.211427 3.613536 2.426329 3.878100 3.133978 1.093308 4.743593 4.067255 4.147622 4.143778 3.401816 2.949820 1.787380 0.000000 5.320407 6.374450 7.940468 9.028422 7.758771 7.296429 7.729099 5.888066 6.317923 5.428328 6.555151 7.594557 5.205113 3.611106 2.426747 3.143370 3.879713 1.093239 4.152680 3.410306 2.963510 4.745034 4.076455 4.142067 1.786551 1.779351 0.000000 2.125892 2.169613 4.165356 4.793764 4.699048 2.693236 2.562341 1.091339 3.579145 4.004627 3.927387 4.543184 3.079357 2.850735 4.932898 5.669957 5.575502 6.314671 5.301202 6.702052 5.800212 5.194021 6.625204 5.652042 7.239470 6.385262 6.427536 0.000000 4.929240 2.947521 2.173972 2.384830 3.042005 2.941434 3.899236 4.247901 2.172956 3.041624 2.373129 1.095185 4.613336 5.758087 7.481966 9.042291 7.507404 8.122201 9.035886 9.848975 9.363044 7.460878 8.524837 6.813494 9.051479 7.488632 8.449009 4.938686 0.000000 5.344743 3.315521 2.217499 2.819621 2.429915 3.304840 4.322963 4.696583 2.214479 2.427843 2.809295 1.093281 4.946249 5.483487 6.744633 8.454603 6.525585 7.188345 8.569135 9.117759 8.891678 6.625293 7.447024 5.668368 8.012673 6.425051 7.665301 5.478999 1.765077 0.000000 1.507457 3.906792 6.268429 7.007341 6.853605 5.013211 5.212505 2.551727 4.623741 4.812735 4.384868 6.028888 2.215016 3.164363 5.220205 5.718291 6.584040 6.068832 5.679122 6.793044 5.337101 6.562886 7.507734 6.767606 7.075767 6.257642 5.703517 2.751191 6.295654 6.836630 0.000000 2.163922 4.668900 7.034278 7.852781 7.532795 5.842388 6.096159 3.375893 5.200427 5.189129 4.924568 6.692570 2.556921 3.261841 5.001117 5.375728 6.568815 5.609890 5.497004 6.407039 4.825488 6.686807 7.397818 6.814760 6.590416 5.881550 5.077319 3.665257 7.027297 7.393693 1.094541 0.000000 2.134418 4.344636 6.635527 7.269097 7.352010 5.437319 5.662827 3.120165 4.963978 5.318161 4.526446 6.292532 2.576296 4.177438 6.289439 6.809572 7.626526 7.056387 6.761253 7.882049 6.391988 7.595337 8.570038 7.748103 8.084063 7.176889 6.644560 3.316585 6.372509 7.147026 1.098386 1.765443 0.000000 2.166091 4.165536 6.452555 7.137177 6.992737 5.062545 5.030917 2.713180 5.164487 5.385583 5.099034 6.469975 3.114661 3.318946 5.240475 5.477305 6.519259 6.346941 5.244882 6.569583 5.135007 6.341902 7.425764 6.833357 7.281324 6.663093 6.054774 2.468960 6.776322 7.334026 1.094077 1.780283 1.777217 0.000000 0.7400935 0.3067009 0.2483853 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= 443 443 443 443 443 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -907.716407962938 -908.103585180932 -0.387177217993 -908.976374125066 -0.872788944134 -909.012395192963 -0.036021067898 -909.024737465080 -0.012342272116 -909.025876097836 -0.001138632756 -909.026044740437 -0.000168642601 -909.026049538180 -0.000004797743 -909.026051608234 -0.000002070054 -909.026051672551 -0.000000064317 -909.026051687035 -0.000000014484 -909.026051687269 -0.000000000234 -909.026051687329 -0.000000000060 -909.026051687317 0.000000000012 -909.026051687312 0.000000000005 -909.026051687 15 8.160243466607e+02 -4.202611083106e+03 1.415112198524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=4501452580. IVT= 635095 IEndB= 635095 NGot= 5502926848 MDV= 1047036544 LenX= 1047036544 LenY= 1046834494 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= 94395 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. PT3374.800S 2023-07-29T10:09:23.000 -10.20350 -10.20331 -10.20003 -10.19330 -10.18951 -10.18779 -10.18291 -6.61845 -4.77922 -4.77920 -4.77788 -4.19637 -2.38635 -2.36510 -2.36274 -0.88156 -0.83763 -0.81282 -0.75914 -0.73176 -0.73161 -0.73142 -0.69995 -0.61973 -0.59056 -0.58549 -0.55457 -0.52827 -0.48995 -0.48618 -0.47284 -0.46699 -0.46682 -0.45391 -0.44062 -0.43962 -0.43860 -0.42487 -0.42166 -0.41139 -0.40313 -0.39304 -0.38923 -0.38739 -0.37739 -0.37297 -0.36412 -0.36194 -0.35504 -0.34837 -0.33966 -0.33545 -0.32532 -0.29426 -0.25800 -0.08647 -0.04003 -0.03592 -0.02239 -0.01484 -0.00079 0.00782 0.01076 0.01694 0.02134 0.02410 0.02565 0.02842 0.03251 0.03499 0.03720 0.04479 0.04818 0.05140 0.05603 0.05764 0.06573 0.06695 0.07042 0.07485 0.08171 0.08506 0.08622 0.08943 0.09147 0.09243 0.09400 0.09707 0.09805 0.10281 0.10849 0.11461 0.11640 0.12249 0.12574 0.12685 0.12883 0.13104 0.13442 0.13589 0.13768 0.14125 0.14567 0.14916 0.15218 0.15708 0.16064 0.16273 0.17244 0.17629 0.17996 0.18255 0.18546 0.18856 0.19424 0.19867 0.20552 0.20698 0.20998 0.21180 0.21850 0.21971 0.22885 0.23359 0.23594 0.23831 0.24260 0.24441 0.25043 0.25422 0.26252 0.26779 0.27167 0.27435 0.28312 0.28495 0.28884 0.29118 0.29722 0.29925 0.30497 0.30975 0.31447 0.31630 0.32024 0.32792 0.33089 0.34199 0.35492 0.36871 0.38028 0.38907 0.39219 0.41159 0.41346 0.43273 0.44245 0.45067 0.47120 0.47560 0.48285 0.49415 0.49935 0.50641 0.50908 0.51257 0.51470 0.52182 0.52764 0.54050 0.54762 0.55149 0.55830 0.57034 0.58127 0.58736 0.60421 0.61124 0.61547 0.61958 0.62740 0.63063 0.63563 0.64444 0.65025 0.65823 0.66099 0.66309 0.66692 0.66987 0.67368 0.67910 0.68427 0.68916 0.69946 0.70735 0.71407 0.71517 0.72438 0.72810 0.73107 0.73661 0.74617 0.75381 0.75770 0.76573 0.77225 0.77737 0.78465 0.80967 0.81261 0.81936 0.82779 0.84038 0.86319 0.87459 0.89173 0.90520 0.91926 0.93113 0.93932 0.95181 0.95449 0.96408 0.97890 0.98036 0.99622 1.02171 1.02437 1.04167 1.05622 1.07442 1.10225 1.11491 1.13726 1.16495 1.17251 1.21295 1.22536 1.24287 1.24842 1.26234 1.27177 1.33300 1.34531 1.37529 1.38688 1.39464 1.41690 1.42112 1.42452 1.42924 1.44118 1.45115 1.46309 1.47898 1.51343 1.52595 1.54242 1.54608 1.54966 1.55068 1.55208 1.55315 1.55776 1.56157 1.56799 1.57342 1.57467 1.58914 1.59498 1.59816 1.61101 1.61481 1.62524 1.62944 1.63819 1.64906 1.67220 1.69628 1.70392 1.70975 1.71436 1.73676 1.74027 1.74463 1.75080 1.76725 1.77924 1.79012 1.79420 1.79992 1.80469 1.81434 1.83528 1.84434 1.86415 1.87228 1.88736 1.89980 1.92906 1.94909 1.96134 1.99963 2.00111 2.00521 2.01150 2.02777 2.03548 2.05138 2.07610 2.09336 2.10456 2.13039 2.13548 2.15157 2.15447 2.15504 2.17961 2.20574 2.21177 2.21480 2.22762 2.24087 2.26270 2.28031 2.31483 2.32153 2.32720 2.36316 2.41360 2.42643 2.42805 2.42889 2.44522 2.45722 2.46381 2.46844 2.47682 2.48194 2.48770 2.49183 2.49689 2.49919 2.50475 2.54165 2.55233 2.55985 2.56725 2.57884 2.58270 2.59723 2.62341 2.63636 2.63948 2.64703 2.65585 2.66460 2.67133 2.68839 2.70319 2.71260 2.73855 2.76269 2.77092 2.79504 2.79734 2.82505 2.83127 2.85990 2.88704 2.91258 2.92703 2.92763 2.95564 2.97384 3.00243 3.01378 3.04212 3.06797 3.10457 3.14756 3.15014 3.23023 3.25177 3.26650 3.27154 3.30635 3.40139 3.51191 3.58258 3.65267 3.68716 3.70843 3.71090 3.73617 3.73799 3.75139 3.77284 3.77978 3.80466 3.90781 3.94373 4.03882 4.12909 4.20561 4.26322 4.42699 4.45725 7.16376 13.98267 13.99215 14.04459 23.67503 23.84055 23.85448 23.88465 23.89934 23.90056 23.90479 23.91257 23.92970 24.05343 24.18902 43.72069 43.78957 43.95753 88.00185 163.33869 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 C C C H H C H C C H H C H Au P C C C H H H H H H H H H H H H C H H H -0.144173 1.166910 -0.594022 0.175126 0.175233 -0.206142 0.149063 -0.504034 -0.669838 0.175839 0.172431 -0.428029 0.202475 0.553169 0.529290 -0.701706 -0.719958 -0.644753 0.211768 0.198472 0.212349 0.215195 0.198027 0.214686 0.197000 0.210423 0.212214 0.185873 0.171529 0.165916 -0.599707 0.169874 0.182803 0.166697 1.00000 -1.0712 3.9817 -0.1405 4.1257 -87.7762 -69.4739 -96.5155 -6.6093 0.7237 1.1278 -3.1877 15.1147 -11.9270 -6.6093 0.7237 1.1278 54.7387 121.0528 -9.8578 -20.5246 25.2456 0.5787 14.4620 23.6944 -2.7358 -3.4762 -1463.0824 -3731.2664 -539.4504 -32.2820 0.1020 -0.6665 2.2042 -7.7181 9.1219 -871.2327 -343.1564 -735.1923 -2.8700 13.8217 -2.2716 GINC-KIMIK6006 EGARCIA 2023-07-29T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-909.0260517 RMSD=5.172e-09 Dipole=-0.0415542,1.9732095,-0.0851903 Quadrupole=-2.3699438,11.2373784,-8.8674347,-4.9138372,0.5380612,0.8384944 PG=C01 [X(C11H21Au1P1)] 0 2.00413 -1.260863 0.387248 0 -0.038918 -2.597911 -0.266131 0 -1.991157 -3.892817 -0.62561 0 -2.159848 -4.857489 -1.118686 0 -2.920178 -3.3154 -0.752402 0 -0.837225 -3.129192 -1.214471 0 -0.691781 -2.997817 -2.283648 0 1.132959 -1.782525 -0.554087 0 -0.551065 -2.920278 1.126247 0 -1.006054 -2.023198 1.573004 0 0.243834 -3.241959 1.808908 0 -1.596991 -4.035453 0.868349 0 1.822332 -1.490453 1.437579 0 0.424635 0.439061 0.015222 0 -0.820222 2.396313 0.030452 0 -0.060825 3.746966 -0.946627 0 -2.502702 2.17238 -0.661302 0 -1.064537 3.080157 1.712549 0 0.060657 3.42373 -1.983951 0 -0.701455 4.634119 -0.91272 0 0.921827 3.989132 -0.53277 0 -2.428435 1.813098 -1.69119 0 -3.04235 3.124867 -0.644212 0 -3.045624 1.433737 -0.06551 0 -1.653327 4.001385 1.658161 0 -1.588679 2.346884 2.331344 0 -0.092266 3.294937 2.163913 0 1.405298 -1.69022 -1.606861 0 -1.128444 -5.01272 1.025964 0 -2.456217 -3.970103 1.541196 0 3.370089 -0.716763 0.054774 0 3.610334 0.163428 0.659394 0 4.124335 -1.482566 0.280851 0 3.454825 -0.452776 -1.00359