Gaussian 16 4-Mar-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 UM062X GenECP SP #pnosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,solvent=benzene) sp temperature=403.15 empiricaldispersion=gd3 guess=readgeom=checkpoint 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 0 288.2567999999998 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;17;22;23;24;25;27;29;33;34;35;36;38;40;7;8;9;10;11;18;19;20;21;26;28;30;31;32;37;39;41;42;43/rA:43nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5544,-1.2149,.0389;1.9461,-1.2689,-.0027;2.6915,-.089,-.0041;2.0118,1.1158,.0306;.6312,1.1998,.0692;-.1032,.0129,.0761;-.0203,-2.1337,.0423;2.4521,-2.2273,-.0303;3.7764,-.1161,-.0194;.1318,2.1633,.0817;-1.1863,.0483,.1071;3.44,3.3689,.0207;4.6159,3.3992,.7606;5.3708,4.5787,.7309;4.9289,5.6786,.0037;3.7397,5.6193,-.7146;2.9767,4.4446,-.7272;2.7149,2.2355,.0269;6.2909,4.6346,1.3029;5.5161,6.5892,-.0033;3.4067,6.4745,-1.2932;5.0596,2.2324,1.5666;4.1802,1.6066,2.454;6.364,1.7447,1.4486;4.5937,.5098,3.2016;3.1694,1.9852,2.5568;6.7765,.6447,2.1935;7.0494,2.2192,.7546;5.8916,.0236,3.0708;3.9013,.0348,3.8867;7.7874,.2698,2.085;6.2127,-.8333,3.651;1.7255,4.3596,-1.5242;1.5094,3.2892,-2.3959;.7477,5.3524,-1.4152;.3359,3.2085,-3.1372;2.2677,2.5203,-2.4925;-.4279,5.2697,-2.154;.904,6.1812,-.7331;-.6373,4.1966,-3.016;.182,2.3733,-3.8104;-1.1825,6.0409,-2.0528;-1.553,4.132,-3.5916; g16 Output=mterPh_rad_PhHabs_opt_r_sC4H18_s27ts_maqzvp.log nprocshared=8 mem=32GB oldchk=mterPh_rad_PhHabs_opt_r_sC4H18_s27ts chk=mterPh_rad_PhHabs_opt_r_sC4H18_s27ts_maqzvp #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,s 1/29=2,38=1,112=403150,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,24=110,25=1,30=1,70=2101,72=12,74=-55,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,7=200,8=3,13=1,38=6,53=12/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 sp ma-qzvp Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 1 1 1 1 1 12 12 12 12 12 12 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16_avx/g16/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) 7 8 9 10 11 18 19 20 21 26 28 30 31 32 37 39 41 42 43 S 4 1.00 1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00 7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01 S 1 1.00 5.9853725000e-01 1.0000000000e+00 S 1 1.00 2.1397624000e-01 1.0000000000e+00 S 1 1.00 8.0316286000e-02 1.0000000000e+00 P 1 1.00 2.2920000000e+00 1.0000000000e+00 P 1 1.00 8.3800000000e-01 1.0000000000e+00 P 1 1.00 2.9200000000e-01 1.0000000000e+00 D 1 1.00 2.0620000000e+00 1.0000000000e+00 D 1 1.00 6.6200000000e-01 1.0000000000e+00 F 1 1.00 1.3970000000e+00 1.0000000000e+00 1 2 3 4 5 6 12 13 14 15 16 17 22 23 24 25 27 29 33 34 35 36 38 40 S 8 1.00 6.7025071029e+04 1.0039986538e+04 2.2849316911e+03 6.4714122130e+02 2.1109472335e+02 7.6177643862e+01 2.9633839163e+01 1.2187785081e+01 3.8736308501e-05 3.0107917575e-04 1.5787918095e-03 6.6087087195e-03 2.3367123250e-02 7.0420716898e-02 1.7360344953e-01 3.2292305648e-01 S 2 1.00 5.3026006299e+01 1.5258502776e+01 7.4897404492e-02 7.6136220983e-01 S 1 1.00 5.2403957464e+00 1.0000000000e+00 S 1 1.00 2.2905022379e+00 1.0000000000e+00 S 1 1.00 6.9673283006e-01 1.0000000000e+00 S 1 1.00 2.7599337363e-01 1.0000000000e+00 S 1 1.00 1.0739884389e-01 1.0000000000e+00 P 5 1.00 1.0512555082e+02 2.4884461066e+01 7.8637230826e+00 2.8407001835e+00 1.1227137335e+00 8.4647553844e-04 6.6274038534e-03 3.0120390419e-02 9.9951435476e-02 2.3826299282e-01 P 1 1.00 4.6050725555e-01 1.0000000000e+00 P 1 1.00 1.8937530913e-01 1.0000000000e+00 P 1 1.00 7.5983791611e-02 1.0000000000e+00 D 1 1.00 1.8480000000e+00 1.0000000000e+00 D 1 1.00 6.4900000000e-01 1.0000000000e+00 D 1 1.00 2.2800000000e-01 1.0000000000e+00 F 1 1.00 1.4190000000e+00 1.0000000000e+00 F 1 1.00 4.8500000000e-01 1.0000000000e+00 G 1 1.00 1.0110000000e+00 1.0000000000e+00 S 1 1.00 3.5799614630e-02 1.0000000000e+00 P 1 1.00 2.5327930537e-02 1.0000000000e+00 1 6 No pseudopotential on this center. 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 1 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 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 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 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 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 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 43 43 43 1.00e+00 60 F Grimme-D3 -0.0032658423 C-PCM UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 0.000000 1.393343 0.000000 2.415924 1.395630 0.000000 2.748907 2.385841 1.383727 0.000000 2.416139 2.797934 2.431259 1.383687 0.000000 1.393326 2.418401 2.797672 2.385736 1.395758 0.000000 1.083699 2.148619 3.396572 3.832607 3.396657 2.148438 0.000000 2.151955 1.084173 2.151878 3.372576 3.882103 3.399901 2.475214 0.000000 3.404722 2.163158 1.085388 2.152682 3.410548 3.882926 4.299931 2.492233 0.000000 3.404866 3.883149 3.410601 2.152742 1.085342 2.163257 4.299892 4.967316 4.299924 0.000000 2.151893 3.399875 3.881845 3.372478 2.151944 1.084178 2.474864 4.293666 4.967097 2.492291 0.000000 5.416469 4.872460 3.537998 2.667588 3.549173 4.880568 6.500165 5.682941 3.501382 3.521560 5.695335 0.000000 6.189263 5.431536 4.056565 3.539502 4.603622 5.848556 7.254190 6.079942 3.697389 4.700591 6.732147 1.389627 0.000000 7.565909 6.816243 5.431978 4.874925 5.858228 7.158230 8.636812 7.444504 5.014617 5.805414 7.994382 2.386633 1.400719 0.000000 8.164475 7.560755 6.186379 5.415664 6.207624 7.578127 9.248154 8.284918 5.908268 5.947759 8.313110 2.748119 2.422102 1.390598 0.000000 7.577600 7.153352 5.847011 4.880775 5.459736 6.842838 8.649778 7.980939 5.777483 5.059087 7.481753 2.386398 2.805830 2.415085 1.390608 0.000000 6.203609 5.850722 4.599717 3.547691 4.082214 5.456307 7.269668 6.728709 4.684071 3.735251 6.111848 1.389694 2.448120 2.806330 2.422415 1.400755 0.000000 4.070988 3.587798 2.324758 1.322082 2.327241 3.589390 5.154687 4.470890 2.580490 2.584659 4.473207 1.345531 2.346616 3.611158 4.093643 3.612508 2.348934 0.000000 8.289888 7.445331 6.080819 5.684297 6.734414 7.984354 9.339706 7.974960 5.535367 6.747846 8.852890 3.372494 2.150795 1.084883 2.152424 3.398342 3.891176 4.491346 0.000000 9.247997 8.631049 7.250999 6.499205 7.274195 8.650522 10.331669 9.333849 6.927361 6.970441 9.365862 3.831668 3.401499 2.145282 1.083549 2.145356 3.401772 5.177191 2.475293 0.000000 8.308847 7.984871 6.726946 5.693272 6.114071 7.479748 9.360998 8.844620 6.722702 5.585828 8.022027 3.372286 3.890679 3.398259 2.152299 1.084886 2.150724 4.493376 4.294575 2.475190 0.000000 5.874906 4.941173 3.669311 3.590958 4.787403 5.813958 6.869581 5.407220 3.110829 5.147150 6.775856 2.510878 1.485968 2.510152 3.786368 4.291556 3.807102 2.805100 2.712283 4.653552 5.376440 0.000000 5.190412 4.392602 3.336740 3.288706 4.295147 5.151880 6.119670 4.884396 3.041142 4.725202 6.061044 3.094233 2.504161 3.635974 4.811014 5.131819 4.429739 2.904062 3.866381 5.713992 6.191599 1.397266 0.000000 6.670651 5.541234 4.354302 4.620344 5.921527 6.834261 7.601192 5.767726 3.508977 6.394064 7.853967 3.636823 2.503354 3.087656 4.429821 5.155509 4.847412 3.946933 2.894540 5.128050 6.215624 1.397570 2.408072 0.000000 5.412315 4.521146 3.775425 4.133823 5.097972 5.663578 6.185287 4.745898 3.381525 5.690037 6.572480 4.429833 3.782582 4.823397 6.087377 6.494081 5.790766 4.072695 4.847692 6.934155 7.562399 2.420260 1.390296 2.780679 0.000000 4.839268 4.316940 3.329975 2.911542 3.639667 4.555577 5.784596 4.995263 3.379426 3.922334 5.359544 2.901617 2.705194 3.860937 4.822420 4.922773 4.107345 2.582536 4.282026 5.767041 5.918821 2.148132 1.084275 3.389907 2.149696 0.000000 6.842122 5.640701 4.696291 5.253764 6.525727 7.225801 7.651339 5.647495 3.804755 7.135664 8.253189 4.824305 3.782677 4.426270 5.792157 6.513503 6.116196 4.870463 4.116818 6.461574 7.582773 2.420993 2.780934 1.391020 2.408134 3.865203 0.000000 7.381702 6.227613 4.989413 5.207528 6.534637 7.515772 8.332738 6.443777 4.094468 6.950428 8.541580 3.858430 2.704480 2.895770 4.126460 4.967202 4.871792 4.395170 2.590367 4.692797 5.964001 2.149102 3.390467 1.084696 3.865314 4.284486 2.150370 0.000000 6.261920 5.165603 4.439438 5.048580 6.169639 6.701137 6.983951 5.149134 3.747379 6.832875 7.673381 5.148198 4.284769 5.147428 6.504869 7.090257 6.516633 4.924353 4.954443 7.259407 8.175137 2.798821 2.411443 2.411830 1.392117 3.394437 1.392309 3.395036 0.000000 5.250634 4.544180 4.076492 4.428113 5.159860 5.527833 5.904272 4.749776 3.911031 5.763512 6.337948 5.125902 4.647874 5.724221 6.927267 7.237742 6.449000 4.598795 5.791813 7.791103 8.279250 3.399117 2.145034 3.864343 1.083680 2.471543 3.391986 4.948982 2.151030 0.000000 7.662083 6.391171 5.519245 6.188231 7.492668 8.146379 8.420787 6.259069 4.545959 8.136810 9.191832 5.724130 4.648245 5.122602 6.462100 7.269088 6.962814 5.816426 4.680060 7.032467 8.312714 3.400213 3.864612 2.146273 3.391832 4.948881 1.083694 2.472888 2.150989 4.289914 0.000000 6.723780 5.634091 5.129653 5.878256 6.936571 7.306589 7.318719 5.444039 4.463403 7.661421 8.251192 6.206873 5.368317 6.206998 7.573427 8.173789 7.582676 5.898024 5.951328 8.302658 9.258665 3.882376 3.393688 3.394074 2.151076 4.289874 2.151008 4.290405 1.083559 2.480252 2.479732 0.000000 5.906795 5.834698 4.799339 3.608560 3.704166 4.979874 6.903960 6.793201 5.148099 3.153153 5.452280 2.511590 3.807538 4.292052 3.786338 2.509822 1.485962 2.810130 5.376934 4.653321 2.711559 5.019454 5.425031 6.098483 6.736565 4.937327 7.289352 6.173971 7.567805 7.260618 8.154806 8.595637 0.000000 5.208391 5.166666 4.304641 3.296069 3.348650 4.409699 6.139419 6.075934 4.731115 3.050187 4.902583 3.094144 4.430144 5.133225 4.812549 3.637337 2.504513 2.904044 6.193081 5.715648 3.868025 5.424262 5.786711 6.382253 6.969244 5.383765 7.469842 6.462335 7.729997 7.468855 8.283110 8.699538 1.397239 0.000000 6.729168 6.875520 5.947926 4.651554 4.411486 5.608799 7.665236 7.891466 6.405147 3.576344 5.847363 3.639342 4.848901 5.155282 4.427425 3.084438 2.503178 3.957852 6.215327 5.124539 2.888642 6.100680 6.386208 7.263588 7.717338 5.742745 8.457602 7.364470 8.659074 8.144473 9.361746 9.684825 1.397683 2.408033 0.000000 5.449956 5.697803 5.122316 4.150088 3.795156 4.553049 6.226966 6.609030 5.710595 3.390490 4.778046 4.431012 5.792059 6.495365 6.087923 4.823561 3.782881 4.076504 7.563772 6.934376 4.847364 6.737387 6.971844 7.714301 8.098930 6.476625 8.744757 7.822731 8.919010 8.492363 9.562080 9.846493 2.420300 1.390364 2.780550 0.000000 4.826514 4.545409 3.630427 2.899038 3.314242 4.301863 5.772324 5.351318 3.917067 3.363918 4.979865 2.900152 4.107280 4.925118 4.825811 3.864141 2.705942 2.574616 5.921323 5.771037 4.286154 4.935040 5.381540 5.737082 6.471173 5.157026 6.768046 5.787826 7.093466 7.038574 7.515786 8.034532 2.148184 1.084243 3.389942 2.149624 0.000000 6.915498 7.281283 6.562603 5.289564 4.756937 5.719525 7.733048 8.307219 7.158198 3.867956 5.740283 4.827376 6.118311 6.513444 5.789527 4.422990 3.782609 4.882614 7.582630 6.457430 4.110595 7.292558 7.475746 8.457819 8.749618 6.776428 9.601803 8.583406 9.734273 9.090473 10.510024 10.725808 2.421148 2.780974 1.390978 2.408057 3.865209 0.000000 7.444551 7.557999 6.560606 5.241055 5.053000 6.302209 8.401990 8.578698 6.958174 4.171784 6.533649 3.861201 4.873256 4.966201 4.122516 2.890807 2.704037 4.407455 5.962879 4.687271 2.581303 6.176663 6.466703 7.365741 7.826937 5.793281 8.585081 7.461611 8.789864 8.252603 9.500962 9.828865 2.149115 3.390380 1.084672 3.865162 4.284515 2.150306 0.000000 6.327490 6.754654 6.206273 5.078452 4.484229 5.229721 7.057375 7.728217 6.859996 3.784352 5.221476 5.150819 6.518757 7.090947 6.503628 5.145663 4.284964 4.933754 8.175827 7.257064 4.950795 7.570525 7.735436 8.658063 8.922670 7.101873 9.732333 8.786985 9.853361 9.250226 10.602633 10.801446 2.799010 2.411599 2.411771 1.392157 3.394473 1.392256 3.394945 0.000000 5.275531 5.556651 5.181481 4.436549 4.078025 4.556108 5.932744 6.372458 5.786925 3.898086 4.756591 5.126698 6.450261 7.239479 6.928586 5.725130 4.648301 4.599902 8.281156 7.792324 5.792599 7.261056 7.471019 8.140566 8.491403 7.043850 9.084150 8.247584 9.245062 8.862696 9.850032 10.115557 3.399164 2.145121 3.864213 1.083679 2.471472 3.391868 4.948829 2.150983 0.000000 7.748494 8.211213 7.535249 6.229016 5.588267 6.483383 8.518462 9.255505 8.162984 4.617248 6.369975 5.727742 6.965284 7.268592 6.458321 5.118225 4.648067 5.830601 8.312065 7.026578 4.671836 8.158993 8.290532 9.363072 9.569032 7.525684 10.511675 9.500005 10.606682 9.858821 11.440597 11.596445 3.400353 3.864652 2.146234 3.391769 4.948888 1.083695 2.472822 2.150923 4.289798 0.000000 6.797878 7.368410 6.978674 5.909793 5.173968 5.702731 7.403594 8.316519 7.694779 4.495239 5.521902 6.209787 7.585119 8.174482 7.571892 6.204960 5.368513 5.908041 9.259359 8.299785 5.947158 8.598977 8.706124 9.684096 9.851386 8.044383 10.724217 9.825903 10.802230 10.122333 11.592436 11.722458 3.882564 3.393824 3.394044 2.151109 4.289857 2.151015 4.290352 1.083556 2.480164 2.479738 0.000000 0.3235704 0.1956061 0.1307070 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 2444 2444 2444 2444 2444 MxSgAt= 43 MxSgA2= 43. 1 open 1 1 1 -925.805557566395 -925.861463877754 -0.055906311359 -925.919076288058 -0.057612410303 -925.919164669376 -0.000088381318 -925.919200996825 -0.000036327449 -925.919201819718 -0.000000822893 -925.919201998730 -0.000000179012 -925.919202007377 -0.000000008647 -925.919202009306 -0.000000001929 -925.919202009568 -0.000000000262 -925.919202009619 -0.000000000050 -925.919202009685 -0.000000000066 -925.919202009662 0.000000000023 -925.919202010 13 0.7640 9.216512057912e+02 -5.784575994285e+03 2.118391725003e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4282542295 LenY= 4276344685 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. 0.7640 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 C C C C C C H H H H H C C C C C C H H H H C C C C H C H C H H H C C C C H C H C H H H 13 13 13 13 13 13 1 1 1 1 1 13 13 13 13 13 13 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 -0.00536 0.02500 0.00169 0.33937 0.00202 0.02514 0.00065 0.00196 0.00572 0.00574 0.00197 0.34270 0.00311 0.02433 -0.00490 0.02440 0.00330 -0.04187 0.00220 0.00066 0.00221 0.01209 -0.00106 -0.00161 0.00047 0.00019 0.00049 0.00010 -0.00045 0.00001 -0.00001 0.00005 0.01210 -0.00104 -0.00159 0.00048 0.00018 0.00048 0.00010 -0.00045 0.00000 -0.00001 0.00005 -6.02351 28.10229 1.90535 381.51339 2.26604 28.26272 2.90640 8.74931 25.56856 25.64982 8.79737 385.26229 3.49397 27.34898 -5.50369 27.42573 3.70483 -187.15869 9.84331 2.94961 9.88280 13.59035 -1.19631 -1.81097 0.53257 0.86119 0.55177 0.44109 -0.50103 0.02629 -0.04371 0.21499 13.60806 -1.16606 -1.78902 0.54296 0.81235 0.54345 0.44004 -0.50212 0.02057 -0.03989 0.21646 -2.14934 10.02760 0.67988 136.13347 0.80858 10.08484 1.03708 3.12197 9.12350 9.15249 3.13912 137.47117 1.24673 9.75880 -1.96385 9.78618 1.32198 -66.78288 3.51234 1.05249 3.52643 4.84937 -0.42687 -0.64620 0.19004 0.30729 0.19688 0.15739 -0.17878 0.00938 -0.01560 0.07671 4.85569 -0.41608 -0.63837 0.19374 0.28987 0.19392 0.15702 -0.17917 0.00734 -0.01423 0.07724 -2.00923 9.37392 0.63556 127.25917 0.75587 9.42743 0.96947 2.91846 8.52875 8.55586 2.93449 128.50967 1.16546 9.12264 -1.83583 9.14824 1.23580 -62.42942 3.28337 0.98388 3.29655 4.53325 -0.39905 -0.60407 0.17765 0.28726 0.18405 0.14713 -0.16713 0.00877 -0.01458 0.07171 4.53916 -0.38895 -0.59675 0.18111 0.27097 0.18128 0.14678 -0.16749 0.00686 -0.01331 0.07220 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 0.014243 -0.012366 -0.002219 -0.083476 0.070523 -0.004320 0.000778 -0.002063 0.002319 0.013626 0.005762 -0.046373 0.036698 0.001878 0.003493 -0.008703 -0.021562 -0.018544 0.003626 0.000176 -0.002852 -0.001718 0.000179 0.003542 -0.001269 -0.004976 0.000566 0.002972 0.001394 -0.000988 0.000874 0.000188 0.004703 -0.001357 0.001749 -0.000056 -0.005039 0.000116 0.000177 0.001015 -0.000314 0.000343 0.000211 0.018353 0.018569 0.064691 0.342176 -0.007909 0.010576 0.001034 0.005468 0.006245 -0.005067 -0.002353 0.346526 -0.011630 0.010865 0.013451 0.021468 0.045775 0.138089 -0.002304 0.000843 0.004113 0.000371 -0.003951 -0.000746 -0.000285 -0.004090 -0.000600 -0.001230 -0.000576 -0.000498 -0.000374 -0.000243 -0.006062 -0.002269 0.001104 -0.001490 -0.004020 -0.000157 0.001544 -0.000126 -0.001130 0.000149 -0.000257 -0.032596 -0.006203 -0.062471 -0.258700 -0.062614 -0.006255 -0.001812 -0.003404 -0.008564 -0.008560 -0.003409 -0.300152 -0.025069 -0.012742 -0.016944 -0.012765 -0.024213 -0.119545 -0.001322 -0.001019 -0.001261 0.001347 0.003772 -0.002796 0.001554 0.009066 0.000033 -0.001742 -0.000818 0.001486 -0.000500 0.000055 0.001359 0.003625 -0.002853 0.001546 0.009059 0.000041 -0.001721 -0.000889 0.001444 -0.000492 0.000046 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 0.004199 0.021533 -0.023402 0.438143 0.011943 0.025561 0.000261 -0.002189 -0.010359 -0.004933 0.001610 0.431177 0.024545 0.023826 0.011298 0.019089 -0.001844 0.165697 0.002090 0.000760 -0.000875 -0.005972 -0.002353 -0.002313 -0.000463 0.001051 -0.000638 -0.000909 -0.001641 -0.000302 -0.000666 -0.000492 -0.003174 -0.003099 -0.003130 0.000047 0.001007 -0.000853 -0.002179 -0.001788 -0.000005 -0.000899 -0.000480 -0.001367 0.000735 -0.001766 0.001175 -0.003235 0.000085 -0.000071 -0.000054 -0.000258 -0.000486 -0.000234 -0.045332 0.054948 -0.006736 0.017293 -0.007527 0.028969 -0.001457 0.003777 0.000967 0.000955 0.012544 0.003401 0.000401 0.002259 0.002647 0.001870 0.000879 0.000291 0.000943 0.000636 0.000617 0.012430 0.006237 0.002368 0.001734 0.003010 0.000524 0.000399 0.002798 0.001697 0.000458 0.000736 0.000656 0.000112 0.002285 -0.003790 0.000290 -0.000877 0.000035 0.000192 0.000360 0.000075 -0.000045 0.022632 -0.006996 0.004967 -0.011432 0.003600 -0.048236 -0.000556 0.000689 -0.000645 -0.003776 -0.007958 -0.005173 -0.002379 -0.000859 -0.001886 0.000267 -0.000025 -0.002924 -0.001415 -0.000212 -0.000532 -0.008031 -0.000892 0.000603 -0.001656 -0.001580 -0.001769 -0.000808 0.000942 -0.000252 -0.000488 -0.000332 0.0305 -0.0154 0.9994 0.8476 -0.5295 -0.034 0.5297 0.8482 -0.0031 -0.0326 0.0117 0.021 -4.381 1.567 2.814 -1.563 0.559 1.004 -1.461 0.523 0.939 1 C 13 0.8894 -0.4559 -0.035 0.0256 -0.0268 0.9993 0.4565 0.8896 0.0121 -0.0234 -0.0062 0.0296 -3.144 -0.83 3.975 -1.122 -0.296 1.418 -1.049 -0.277 1.326 2 C 13 0.024 -0.0135 0.9996 0.9534 0.301 -0.0188 -0.3007 0.9535 0.0201 -0.0625 -0.0096 0.0721 -8.393 -1.285 9.677 -2.995 -0.458 3.453 -2.8 -0.428 3.228 3 C 13 0.8472 -0.5304 -0.0303 0.0273 -0.0136 0.9995 0.5306 0.8476 -0.003 -0.3578 -0.2586 0.6165 -48.019 -34.704 82.722 -17.134 -12.383 29.517 -16.017 -11.576 27.593 4 C 13 0.0252 -0.0108 0.9996 -0.1467 0.9891 0.0144 0.9889 0.147 -0.0234 -0.0627 -0.0097 0.0724 -8.414 -1.298 9.712 -3.002 -0.463 3.466 -2.806 -0.433 3.24 5 C 13 0.7992 -0.6001 -0.0344 0.0384 -0.0062 0.9992 0.5998 0.7999 -0.0181 -0.0235 -0.0062 0.0298 -3.156 -0.838 3.994 -1.126 -0.299 1.425 -1.053 -0.28 1.332 6 C 13 0.0291 -0.0151 0.9995 0.848 -0.529 -0.0327 0.5292 0.8485 -0.0026 -0.0018 6.0E-4 0.0012 -0.968 0.329 0.639 -0.345 0.118 0.228 -0.323 0.11 0.213 7 H 1 0.0089 -0.0194 0.9998 0.9655 0.2604 -0.0036 -0.2602 0.9653 0.0211 -0.0034 -0.0027 0.0061 -1.819 -1.416 3.234 -0.649 -0.505 1.154 -0.607 -0.472 1.079 8 H 1 0.0017 -0.0231 0.9997 0.7702 0.6376 0.0134 -0.6378 0.77 0.0189 -0.0086 -0.0063 0.0148 -4.574 -3.341 7.915 -1.632 -1.192 2.824 -1.526 -1.114 2.64 9 H 1 0.0249 0.0136 0.9996 0.2399 0.9706 -0.0192 0.9705 -0.2403 -0.0209 -0.0086 -0.0063 0.0149 -4.573 -3.355 7.928 -1.632 -1.197 2.829 -1.525 -1.119 2.644 10 H 1 0.0246 0.0047 0.9997 -0.1878 0.9822 1.0E-4 0.9819 0.1877 -0.0251 -0.0034 -0.0027 0.0061 -1.822 -1.42 3.242 -0.65 -0.507 1.157 -0.608 -0.474 1.081 11 H 1 0.6608 -0.421 0.6214 -0.52 0.3403 0.7835 0.5413 0.8408 -0.006 -0.3637 -0.2602 0.6239 -48.804 -34.921 83.725 -17.414 -12.461 29.875 -16.279 -11.649 27.928 12 C 13 -0.513 0.3453 0.7859 -0.0045 0.9144 -0.4048 0.8584 0.2112 0.4675 -0.064 -0.0087 0.0727 -8.589 -1.161 9.751 -3.065 -0.414 3.479 -2.865 -0.387 3.252 13 C 13 0.6224 -0.5093 0.5944 -0.4511 0.3873 0.8041 0.6397 0.7685 -0.0113 -0.0241 -0.0066 0.0306 -3.227 -0.882 4.109 -1.152 -0.315 1.466 -1.077 -0.294 1.371 14 C 13 -0.4942 0.3247 0.8064 0.6799 -0.4337 0.5913 0.5417 0.8405 -0.0064 -0.0321 0.0113 0.0208 -4.314 1.52 2.794 -1.539 0.542 0.997 -1.439 0.507 0.932 15 C 13 0.7249 -0.3506 0.593 -0.5334 0.2593 0.8052 0.436 0.8999 -0.001 -0.0241 -0.0066 0.0307 -3.233 -0.888 4.121 -1.154 -0.317 1.471 -1.078 -0.296 1.375 16 C 13 -0.5205 0.336 0.785 0.8381 0.377 0.3943 -0.1635 0.8631 -0.4778 -0.0641 -0.0088 0.0728 -8.597 -1.176 9.773 -3.068 -0.42 3.487 -2.868 -0.392 3.26 17 C 13 0.8247 -0.5215 0.219 -0.1832 0.12 0.9757 0.5351 0.8448 -0.0034 -0.1237 -0.1193 0.243 -66.006 -63.674 129.68 -23.553 -22.72 46.273 -22.017 -21.239 43.257 18 H 1 -0.5142 0.4558 0.7265 0.0267 0.8552 -0.5176 0.8572 0.2467 0.452 -0.0036 -0.0027 0.0062 -1.901 -1.417 3.318 -0.678 -0.506 1.184 -0.634 -0.473 1.107 19 H 1 -0.4982 0.3285 0.8024 0.6764 -0.4317 0.5967 0.5424 0.8401 -0.0072 -0.0019 5.0E-4 0.0013 -1.005 0.29 0.715 -0.359 0.104 0.255 -0.335 0.097 0.238 20 H 1 -0.6222 0.2872 0.7283 0.7715 0.383 0.5081 -0.133 0.878 -0.4599 -0.0036 -0.0027 0.0062 -1.903 -1.418 3.321 -0.679 -0.506 1.185 -0.635 -0.473 1.108 21 H 1 0.7235 -0.0853 -0.6851 0.3921 0.8675 0.3061 0.5682 -0.4901 0.6611 -0.0129 -0.0051 0.018 -1.73 -0.689 2.419 -0.617 -0.246 0.863 -0.577 -0.23 0.807 22 C 13 0.1048 0.9033 0.4159 0.8887 0.1026 -0.4469 0.4463 -0.4165 0.792 -0.0066 -0.0018 0.0084 -0.886 -0.242 1.128 -0.316 -0.086 0.403 -0.296 -0.081 0.376 23 C 13 0.1296 0.5882 0.7983 0.4642 0.6754 -0.573 0.8762 -0.4449 0.1855 -0.0045 -3.0E-4 0.0048 -0.602 -0.043 0.644 -0.215 -0.015 0.23 -0.201 -0.014 0.215 24 C 13 0.8741 -0.0056 -0.4857 0.1396 0.9606 0.2402 0.4652 -0.2778 0.8405 -0.0025 -6.0E-4 0.0031 -0.338 -0.076 0.414 -0.121 -0.027 0.148 -0.113 -0.025 0.138 25 C 13 0.8112 -0.5473 -0.2061 0.5604 0.8282 0.0063 0.1672 -0.1206 0.9785 -0.0064 -0.0034 0.0098 -3.392 -1.81 5.202 -1.21 -0.646 1.856 -1.132 -0.604 1.735 26 H 1 -0.6134 -0.4388 0.6566 -0.2062 0.8916 0.4032 0.7624 -0.1119 0.6374 -0.0019 -3.0E-4 0.0022 -0.254 -0.044 0.298 -0.091 -0.016 0.106 -0.085 -0.015 0.099 27 C 13 -0.2145 -0.2432 0.946 0.1429 0.9503 0.2766 0.9662 -0.1945 0.1691 -0.0019 -0.0014 0.0033 -1.032 -0.733 1.765 -0.368 -0.262 0.63 -0.344 -0.245 0.589 28 H 1 0.1865 0.7105 0.6785 0.7695 0.3237 -0.5505 -0.6108 0.6248 -0.4864 -0.0038 5.0E-4 0.0033 -0.51 0.066 0.443 -0.182 0.024 0.158 -0.17 0.022 0.148 29 C 13 0.7116 -0.5115 -0.4817 0.6486 0.7419 0.1703 0.2703 -0.4336 0.8596 -0.0014 -0.0011 0.0025 -0.752 -0.58 1.332 -0.268 -0.207 0.475 -0.251 -0.193 0.444 30 H 1 -0.4532 -0.3204 0.8319 0.1985 0.8735 0.4446 0.869 -0.3666 0.3322 -8.0E-4 -6.0E-4 0.0014 -0.408 -0.338 0.746 -0.146 -0.121 0.266 -0.136 -0.113 0.249 31 H 1 0.0718 0.8246 0.5611 0.7611 0.3183 -0.5652 0.6447 -0.4676 0.6047 -6.0E-4 -5.0E-4 0.0011 -0.345 -0.254 0.599 -0.123 -0.091 0.214 -0.115 -0.085 0.2 32 H 1 -0.3673 0.6342 0.6803 0.6282 0.7086 -0.3213 0.6858 -0.3094 0.6587 -0.0128 -0.0052 0.0181 -1.723 -0.702 2.425 -0.615 -0.251 0.865 -0.575 -0.234 0.809 33 C 13 0.7761 0.4605 -0.4308 -0.2622 0.857 0.4437 0.5735 -0.2314 0.7858 -0.0067 -0.0018 0.0084 -0.893 -0.239 1.132 -0.319 -0.085 0.404 -0.298 -0.08 0.378 34 C 13 -0.479 -0.3524 0.804 0.4268 0.7068 0.5641 0.767 -0.6134 0.1882 -0.0045 -3.0E-4 0.0048 -0.608 -0.041 0.649 -0.217 -0.015 0.231 -0.203 -0.014 0.216 35 C 13 -0.3559 0.8017 0.4803 0.8146 0.518 -0.2609 0.4579 -0.2984 0.8374 -0.0025 -6.0E-4 0.0031 -0.336 -0.078 0.414 -0.12 -0.028 0.148 -0.112 -0.026 0.138 36 C 13 0.8406 -0.4975 -0.2144 0.5068 0.862 -0.0131 0.1914 -0.0977 0.9766 -0.0064 -0.0034 0.0098 -3.416 -1.816 5.232 -1.219 -0.648 1.867 -1.14 -0.606 1.745 37 H 1 0.1489 0.7455 0.6496 0.8912 0.1834 -0.4148 -0.4284 0.6407 -0.6371 -0.0019 -3.0E-4 0.0022 -0.251 -0.041 0.291 -0.089 -0.015 0.104 -0.084 -0.014 0.097 38 C 13 0.1396 0.3069 0.9415 0.8039 0.52 -0.2887 -0.5782 0.7971 -0.1741 -0.0019 -0.0014 0.0033 -1.027 -0.734 1.761 -0.367 -0.262 0.629 -0.343 -0.245 0.588 39 H 1 -0.5669 -0.4515 0.689 -0.0136 0.8414 0.5402 0.8237 -0.2969 0.4832 -0.0038 5.0E-4 0.0033 -0.511 0.068 0.443 -0.182 0.024 0.158 -0.17 0.023 0.148 40 C 13 0.7578 -0.4316 -0.4893 0.3979 0.9001 -0.1777 0.5171 -0.0601 0.8538 -0.0014 -0.0011 0.0025 -0.751 -0.578 1.328 -0.268 -0.206 0.474 -0.25 -0.193 0.443 41 H 1 0.1041 0.5494 0.829 0.7116 0.5412 -0.4481 0.6949 -0.6366 0.3346 -8.0E-4 -6.0E-4 0.0014 -0.405 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