Gaussian 16 11-Apr-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 49 49 (6D, 7F) 6-31G(d) 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 0 0 0 0 0 0 505.2897829999999 AuxInfo=1/0/N:1,4,6,5;13,16,17,18;7,10,11,12;33,24,26,27,30,31,32,28,25,29;36;20,22,23,21;37;40;43/E:;2*(3,4);(2,3,4)(5,6);;(1,2,3);;;/CRV:2.3,4.1;2.3,3.1,4.1;2.3,3-1,4.1;2.1,3-1,4.1,5-1,6.1,9.4,10.4;;1.1,2-1,3.1;;;/rA:49nCHHC3O1OCHHC3OO1CHHC3O1O1HO1POO1O1P4OO1OP4OO1OCHHMg6OHHO3HHO3HHHHHH/rB:s1;s1;s1;s4;s4;;s7;s7;s7;s10;s10;;s13;s13;s13;s16;s16;s6;;s20;s21;s21;;s24;s25;s25;s25;s28;s29;s29;s29;s32;s33;s33;s11s22s26s30;;s37;s37;s36;s40;s40;s36;s43;s43;s13;s7;s33;s1;/rC:-3.5345,-4.5087,.2806;-4.2266,-5.3136,.5522;-2.5177,-4.7593,.5832;-3.9992,-3.1947,.888;-4.9795,-2.5855,.4923;-3.2214,-2.7806,1.8899;3.0014,.1324,3.5476;2.3793,.1866,4.4522;4.0186,.4308,3.8205;2.4352,1.1169,2.5198;1.2369,.9313,2.1231;3.1707,2.0792,2.177;-1.6676,.8825,4.2446;-1.9863,1.9306,4.1889;-.7365,.7674,3.6845;-2.7728,-.0375,3.7072;-3.6442,-.4638,4.4792;-2.7012,-.3066,2.4399;-3.321,-1.7835,2.1059;-.1847,-3.3327,-.1866;.5452,-2.1256,.3349;-.1322,-.7741,.1253;1.9148,-2.2424,.9262;1.953,-1.4381,-2.2271;2.2328,.0457,-2.3967;2.1199,.8848,-1.0758;3.4366,.4535,-3.2302;.8694,.6028,-3.3366;-.245,1.7346,-3.1061;-.4887,1.9602,-1.6059;-1.4398,1.4888,-3.9831;.4649,3.1016,-3.7446;1.7184,3.5444,-3.2314;2.3405,2.7062,-2.9064;1.5737,4.2289,-2.3845;.4477,1.1894,.0694;-.5554,-2.2231,2.4464;-1.2797,-2.8245,2.1914;-.9958,-1.353,2.3444;-1.2032,1.8006,1.2989;-.5893,1.8872,2.0511;-1.7477,1.0068,1.5452;1.6136,3.1196,.2307;2.2064,2.8619,.9928;2.0467,2.6575,-.5253;-1.4643,.6375,5.2662;3.0119,-.8965,3.2542;2.2636,4.0531,-3.9988;-3.5656,-4.3734,-.7804;/R:/0/N:7,33,10,36,12,40,43,20,23,24,27,31,32,11,22,26,30,28,21,25,29;1,4,6,5;13,16,17,18;37/E:(6,7)(8,9)(10,11);;(3,4);/CRV:3.3,4.6,5.1,6.3,7.3,8.1,9.1,10.1,11.1,12.1,20.4,21.4;2.3,4.1;2.3,3.1,4.1; g16 /opt/Gaussian16/g16/l1.exe "/tmp/Gau-23466.inp" -scrdir="/tmp/" oldchk=testclustalt_ener_opt_freq.chk chk=testclustalt_irc.chk nproc=16 mem=64gb #p b3lyp/6-31G(d) Nosymm Int=SuperFineGrid SCRF=checkpoint IRC=(MaxSte 1/6=120,7=10,8=2,10=5,18=10,26=6,29=2,38=1,40=1,42=5,44=3,45=4,172=1/1,23 2/12=2,15=1,29=1,40=1/2 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-7,116=-2,140=1/1,2,3 4/5=1/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/6=120,7=10,8=2,18=10,26=6,42=5,44=3,45=4/23(2) 2/15=1,29=1/2 99/5=20/99 2/15=1,29=1/2 3/5=1,6=6,7=1,11=2,14=-2,25=1,30=1,70=5,71=2,74=-5,75=-7,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/6=120,7=10,8=2,18=10,26=6,42=5,44=3,45=4/23(-8) 2/15=1,29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 From TS 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 44 45 46 47 48 49 12 1 1 12 16 16 12 1 1 12 16 16 12 1 1 12 16 16 1 16 31 16 16 16 31 16 16 16 31 16 16 16 12 1 1 24 16 1 1 16 1 1 16 1 1 1 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 15.9949146 30.9737634 15.9949146 15.9949146 15.9949146 30.9737634 15.9949146 15.9949146 15.9949146 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 23.9850450 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 0 0 1 1 0 0 0 0 1 1 0 0 0 1 0 1 0 0 0 1 0 0 0 1 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 1.0000000 5.6000000 12.9400000 5.6000000 5.6000000 5.6000000 12.9400000 5.6000000 5.6000000 5.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 10.8000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /opt/Gaussian16/g16/l101.exe) 0.10000e-02 0.10000e-05 F 49 1.00e+00 60 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. NBasis= 504 RedAO= T EigKep= 3.75D-03 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 0.000000 1.095701 0.000000 1.090037 1.796753 0.000000 1.520325 2.157381 2.176141 0.000000 2.414823 2.830707 3.285404 1.220115 0.000000 2.382034 3.035793 2.473413 1.334299 2.254447 0.000000 8.656274 9.532834 7.948415 8.194595 8.967575 7.067962 0.000000 8.626760 9.439265 7.963167 8.051215 8.804444 6.836447 1.099176 0.000000 9.694308 10.567099 8.952184 9.275214 10.056964 8.152167 1.094675 1.773725 0.000000 8.502806 9.465776 7.925321 7.915373 8.532071 6.898048 1.531749 2.145442 2.161011 0.000000 7.466904 8.444884 6.989386 6.779811 7.326088 5.805898 2.404389 2.699005 3.296962 1.275809 0.000000 9.589451 10.583681 9.036841 8.993541 9.540724 8.034875 2.386934 3.063518 2.477366 1.258860 2.249549 0.000000 6.947204 7.653374 6.779289 5.772951 6.089032 4.623551 4.779960 4.111567 5.719910 4.456791 3.597137 5.396023 0.000000 7.689977 8.409676 7.618267 6.419985 6.558941 5.385719 5.340579 4.708456 6.200358 4.795587 3.956633 5.537604 1.096889 0.000000 6.874079 7.679270 6.582996 5.845028 6.279830 4.688683 3.793905 3.261127 4.768967 3.396796 2.521726 4.388619 1.092684 1.780270 0.000000 5.684434 6.316993 5.667409 4.406774 4.658065 3.320872 5.778907 5.210540 6.808529 5.464955 4.418782 6.492157 1.535181 2.173498 2.189772 0.000000 5.831077 6.267492 5.907572 4.525593 4.709635 3.500156 6.737003 6.058585 7.742958 6.580030 5.596664 7.629602 2.403007 2.926765 3.256112 1.239787 0.000000 4.797330 5.564199 4.827771 3.526233 3.765321 2.587222 5.825709 5.486705 6.899683 5.330526 4.140157 6.343547 2.395701 2.928326 2.561768 1.297547 2.252340 0.000000 3.286974 3.961838 3.437944 1.983683 2.449096 1.025117 6.761730 6.471405 7.855722 6.458797 5.305104 7.554311 3.796705 4.462528 3.959606 2.431618 2.734698 1.636087 0.000000 3.580841 4.561392 2.840892 3.965345 4.899942 3.719917 6.008561 6.362255 6.920208 5.829833 5.053485 6.792274 6.293093 7.077650 5.665808 5.719983 6.478336 4.731625 4.182332 0.000000 4.725079 5.742869 4.047177 4.701127 5.546114 4.127247 4.631747 5.065816 5.545219 4.342723 3.608466 5.288435 5.406640 6.141254 4.607901 5.171277 6.122805 4.275387 4.266276 1.503946 0.000000 5.054432 6.128084 4.667155 4.625427 5.187749 4.084435 4.727912 5.094354 5.686432 3.987519 2.962063 4.822879 4.697929 5.221642 3.925475 4.510557 5.602408 3.489303 3.887135 2.578118 1.526273 0.000000 5.936963 6.876634 5.108758 5.990272 6.916473 5.253408 3.700376 4.306865 4.466523 3.754375 3.459061 4.671080 5.797528 6.578625 4.867991 5.879587 6.833041 5.229326 5.386608 2.614349 1.496295 2.643394 0.000000 6.769795 7.805834 6.238228 6.943894 7.534689 6.747271 6.075622 6.887281 6.658331 5.412303 5.005118 5.766338 7.770293 8.248097 6.858941 7.714315 8.789356 6.687453 6.834394 3.510421 3.003045 3.212917 3.254452 0.000000 7.821287 8.896149 7.384795 7.754145 8.202887 7.490699 5.994484 6.851975 6.480110 5.035912 4.712235 5.092566 7.747351 8.045141 6.805839 7.894364 9.059671 6.918148 7.379964 4.705597 3.876109 3.553308 4.047005 1.519420 0.000000 7.931107 9.019346 7.491064 7.611961 8.056309 7.124573 4.766510 5.578009 5.271205 3.616839 3.318881 3.621021 6.530890 6.758079 5.552805 6.904089 8.118013 6.084575 6.844418 4.887713 3.678664 3.044114 3.718863 2.597946 1.569001 0.000000 9.249121 10.309732 8.784621 9.249860 9.691462 9.000188 6.799407 7.759456 7.074759 5.874130 5.807352 5.652601 9.061515 9.307709 8.082535 9.323412 10.507870 8.390480 8.896256 6.059135 5.265169 5.050064 5.182616 2.604897 1.519942 2.561513 0.000000 7.655510 8.723310 7.455866 7.481402 7.683509 7.449699 7.222116 7.944711 7.821197 6.083795 5.481880 6.154300 7.999364 8.157877 7.204313 7.955546 9.088319 6.851539 7.271498 5.149977 4.585779 3.857980 5.230614 2.563288 1.747136 2.598876 2.573735 0.000000 7.827480 8.883299 7.806834 7.371827 7.350321 7.362401 7.574821 8.149300 8.237487 6.262186 5.494116 6.300554 7.535415 7.502433 6.876695 7.479992 8.597892 6.399710 7.000207 5.848500 5.231279 4.092459 6.061412 3.958551 3.081459 3.230603 3.900193 1.605048 0.000000 7.394735 8.457938 7.352558 6.716780 6.725561 6.493257 6.486916 6.933367 7.218085 5.126511 4.235719 5.264590 6.064620 5.985219 5.428839 6.118529 7.270562 5.138202 5.984463 5.488308 4.639981 3.255815 5.463515 4.230380 3.420148 2.870894 4.507440 2.585020 1.536487 0.000000 7.650917 8.637531 7.813504 7.225785 7.011297 7.476147 8.847337 9.350689 9.581742 7.578958 6.690333 7.717015 8.253155 8.202112 7.733496 7.952756 8.960031 6.787367 7.163937 6.263805 5.970686 4.869220 7.019670 4.812597 4.252883 4.635533 5.041657 2.556453 1.502359 2.603437 0.000000 9.492868 10.549320 9.456186 9.001776 8.940736 8.940695 8.272011 8.907852 8.774546 6.860259 6.303624 6.590287 8.561543 8.385703 7.879313 8.710112 9.860436 7.738698 8.510304 7.381175 6.631174 5.509420 7.244077 5.012564 3.778971 3.843837 4.013477 2.563951 1.667446 2.605079 2.507216 0.000000 10.236187 11.319105 10.072084 9.750624 9.813445 9.520168 7.696926 8.411259 8.044542 6.283492 5.977478 5.788482 8.627936 8.449213 7.846495 9.008020 10.211565 8.156307 9.070153 7.758048 6.800279 5.774198 7.128201 5.088120 3.633510 3.446859 3.536424 3.063437 2.673201 3.165954 3.842507 1.424989 0.000000 9.835003 10.927262 9.566228 9.455618 9.650697 9.167483 6.979615 7.778077 7.296860 5.654879 5.446416 5.188722 8.398067 8.346574 7.527706 8.798455 10.020591 7.942120 8.793859 7.088174 6.088931 5.236180 6.273619 4.217418 2.711020 2.591675 2.526081 2.602543 2.769269 3.201916 4.114878 2.092064 1.093299 0.000000 10.466222 11.546691 10.311834 9.842515 9.882147 9.507641 7.349099 7.983081 7.674951 5.871828 5.595130 5.289479 8.102447 7.820810 7.358768 8.614103 9.816220 7.881579 8.959329 8.068479 6.988016 5.851389 7.276986 5.681817 4.234810 3.632266 4.294098 3.814521 3.170126 3.163350 4.375487 2.085670 1.098451 1.782935 0.000000 6.954917 8.023143 6.666681 6.298002 6.624471 5.704091 4.442579 4.893427 5.234289 3.155866 2.215160 3.556503 4.690520 4.841851 3.827427 5.011002 6.238815 4.215702 5.214193 4.573309 3.327083 2.048090 3.829363 3.800507 3.252201 2.049549 4.512563 3.481801 3.295581 2.068225 4.480515 4.266564 4.249233 3.839105 4.065462 0.000000 4.334699 5.159132 3.708713 3.902875 4.850049 2.779894 4.405891 4.294458 5.463816 4.483789 3.642437 5.697985 3.757067 4.726211 3.241783 3.359072 4.094915 2.877053 2.820912 2.881217 2.383165 2.768808 2.900590 5.361915 6.031393 5.405814 7.438068 6.592373 6.825696 5.824561 7.476542 8.229359 8.406650 7.831765 8.336603 4.278038 0.000000 3.401735 4.191266 2.804013 3.038382 4.078370 1.965442 5.376823 5.250346 6.428318 5.426082 4.521514 6.622182 4.255388 5.205804 3.927675 3.506347 4.049474 2.902125 2.293023 2.666855 2.695443 3.128850 3.484864 5.647614 6.451866 5.999266 7.898287 6.850121 7.065369 6.159405 7.533543 8.567298 8.885835 8.347550 8.878676 4.857793 0.975340 0.000000 4.545635 5.416317 4.125663 3.812291 4.562880 2.682878 4.430733 4.266652 5.523144 4.231104 3.201837 5.400743 3.009946 3.894262 2.521786 2.597229 3.516029 2.003106 2.376692 3.314068 2.647596 2.450537 3.357658 5.440678 5.904084 5.139363 7.347506 6.291083 6.309067 5.180610 6.950503 7.684575 7.901907 7.428184 7.753812 3.704422 0.980544 1.506458 0.000000 6.802891 7.765985 6.728484 5.739295 5.843794 5.040793 5.051493 5.038080 5.958330 3.898113 2.718190 4.469854 3.120231 2.997017 2.641262 3.412069 4.604398 2.825957 4.240494 5.440123 4.404710 3.025433 5.119245 5.734389 5.342603 4.185757 6.622349 5.217106 4.508451 2.995616 5.296479 5.469207 5.665660 5.573323 5.212962 2.147187 4.233986 4.711061 3.328829 0.000000 7.260565 8.205334 7.074525 6.229398 6.458264 5.361122 4.267515 4.179707 5.146331 3.155999 2.062431 3.767035 2.642699 2.554177 1.985852 3.348867 4.555812 3.069813 4.575858 5.693683 4.509425 3.316570 4.958776 5.985255 5.580166 4.256961 6.793789 5.727498 5.170852 3.659055 6.106798 6.014652 5.997992 5.816402 5.462265 2.342868 4.129391 4.764062 3.278694 0.974707 0.000000 5.933966 6.861317 5.896242 4.811766 4.945482 4.078511 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3.448243 3.503475 3.065514 2.673167 3.165496 3.842716 1.425181 0.000000 9.836228 10.928568 9.566313 9.458642 9.646397 9.181899 6.981144 7.780405 7.297565 5.657446 5.450298 5.190872 8.399988 8.349299 7.529570 8.800773 10.021547 7.944725 8.807307 7.109959 6.120858 5.239160 6.292760 4.205174 2.699085 2.594093 2.492845 2.605484 2.770262 3.203404 4.115896 2.092426 1.093215 0.000000 10.466134 11.546826 10.310654 9.844131 9.876338 9.520333 7.349085 7.983814 7.674329 5.872395 5.596527 5.289821 8.102375 7.821521 7.358583 8.614420 9.813329 7.885083 8.971412 8.083038 7.009621 5.851450 7.289973 5.677700 4.225809 3.634122 4.262332 3.816010 3.169679 3.162196 4.375025 2.085748 1.098456 1.783722 0.000000 6.954917 8.023274 6.665712 6.299275 6.618686 5.716050 4.442579 4.894373 5.233846 3.156136 2.216582 3.556299 4.690520 4.842579 3.827446 5.011418 6.238888 4.214900 5.225268 4.577187 3.332812 2.047834 3.831367 3.825357 3.260277 2.050813 4.512602 3.480521 3.295137 2.068256 4.479773 4.266676 4.249233 3.840940 4.065394 0.000000 4.320490 5.149758 3.697025 3.886926 4.827886 2.774603 4.412979 4.308144 5.471744 4.479510 3.632142 5.691192 3.760691 4.725766 3.243091 3.359344 4.108782 2.850178 2.810492 2.829962 2.311175 2.736145 2.862849 5.373936 6.019293 5.380586 7.432694 6.557943 6.792396 5.794107 7.441298 8.198043 8.378250 7.806060 8.310079 4.251957 0.000000 3.391216 4.182925 2.792981 3.029709 4.067261 1.965331 5.382985 5.259819 6.434478 5.429225 4.523543 6.624157 4.264337 5.213369 3.935863 3.514296 4.066445 2.890840 2.291526 2.619885 2.641717 3.119735 3.455620 5.677798 6.458882 5.992512 7.911380 6.836774 7.055305 6.152667 7.521643 8.558519 8.878502 8.341793 8.872845 4.853357 0.976045 0.000000 4.529568 5.400220 4.115598 3.788956 4.531112 2.667163 4.457563 4.292565 5.550166 4.251877 3.217642 5.419387 3.004231 3.886175 2.524828 2.578702 3.502909 1.962592 2.352757 3.293541 2.617748 2.451605 3.357951 5.490438 5.927985 5.150212 7.374389 6.289449 6.303595 5.175348 6.939203 7.681643 7.903839 7.435302 7.755488 3.708095 0.982532 1.509267 0.000000 6.806332 7.769684 6.731124 5.743764 5.841407 5.054400 5.051348 5.038803 5.957638 3.897033 2.717302 4.467916 3.119964 2.996379 2.641050 3.413551 4.602471 2.833095 4.254088 5.433750 4.391828 3.024995 5.112507 5.767719 5.352826 4.188102 6.621590 5.216914 4.508958 2.995957 5.296501 5.469566 5.665425 5.575308 5.211989 2.148367 4.215303 4.713099 3.322582 0.000000 7.261982 8.207103 7.074868 6.232121 6.455085 5.372095 4.265216 4.178793 5.143674 3.152589 2.058551 3.763296 2.643808 2.556339 1.985926 3.350889 4.555953 3.074178 4.587023 5.683384 4.490977 3.314137 4.947634 6.013652 5.587176 4.256780 6.790700 5.725454 5.170126 3.658386 6.105918 6.014342 5.996988 5.817033 5.461104 2.341853 4.114476 4.766498 3.277397 0.974817 0.000000 5.935658 6.863702 5.896782 4.815241 4.942817 4.091241 5.225474 5.113891 6.223226 4.292801 3.036968 5.069406 2.705432 2.812881 2.378830 2.614701 3.791861 1.861674 3.265578 4.911104 4.041031 2.785828 4.919807 5.855226 5.691253 4.670724 7.069380 5.548173 4.938082 3.521110 5.553944 6.101259 6.420300 6.276255 6.067061 2.647566 3.537954 3.913820 2.587884 0.992992 1.540176 0.000000 9.202259 10.262436 8.901377 8.474679 8.716826 7.817580 4.673936 5.197810 5.088080 3.150331 2.918247 2.700429 5.647572 5.483299 4.794886 6.427018 7.650422 5.937672 7.215364 6.716208 5.361729 4.267670 5.420140 5.195953 4.087303 2.637313 4.715447 4.426969 4.061062 3.020943 5.451600 4.137077 3.488333 3.246437 2.840386 2.259725 6.156874 6.892890 5.599580 3.288074 3.111229 4.178796 0.000000 9.369673 10.412401 8.974991 8.673152 9.025788 7.891237 3.822132 4.377528 4.145403 2.330390 2.439440 1.715790 5.432283 5.355456 4.505358 6.369982 7.579813 6.018084 7.315573 6.748927 5.304347 4.410247 5.118356 5.385931 4.405753 2.863696 5.001710 5.062709 4.906401 3.849949 6.318835 5.052779 4.306113 3.905447 3.697610 2.596627 5.951374 6.776632 5.474981 3.583192 3.142494 4.399247 0.999166 0.000000 9.116144 10.198048 8.774977 8.531344 8.818197 7.956920 4.884311 5.566221 5.263762 3.433747 3.263505 2.982909 6.300518 6.247765 5.388336 6.956978 8.194851 6.333157 7.456275 6.409143 5.100259 4.114915 5.119296 4.435597 3.211475 1.855500 3.735812 3.674020 3.571526 2.841902 5.046552 3.615005 2.867546 2.400841 2.482379 2.248803 6.254057 6.957690 5.800706 3.823613 3.763886 4.622470 0.986499 1.540332 0.000000 7.458238 8.079051 7.222455 6.346465 6.744590 5.116804 4.811568 3.955373 5.674426 4.792332 4.152228 5.752593 1.070057 1.761872 1.745944 2.143410 2.568396 3.223381 4.392858 6.840403 5.960778 5.493025 6.186336 8.527853 8.539923 7.289798 9.816626 8.911919 8.530800 7.065471 9.286954 9.538880 9.528318 9.251095 8.981086 5.564806 4.130710 4.645567 3.565613 4.142138 3.559370 3.751877 6.403507 6.057603 7.067211 0.000000 8.046467 8.899527 7.254373 7.748198 8.617694 6.658426 1.069967 1.734440 1.759527 2.219561 2.788154 3.168548 5.103279 5.818402 4.123758 5.865375 6.788491 5.790594 6.500465 5.287596 4.004709 4.440734 2.897148 5.626568 5.790494 4.765945 6.652190 7.090122 7.614550 6.636105 8.825050 8.453280 7.966037 7.169624 7.754515 4.590104 3.899577 4.828837 4.164482 5.373074 4.705916 5.401434 5.216842 4.459382 5.274295 5.141757 0.000000 11.190873 12.270810 11.022163 10.755054 10.797359 10.570591 8.536064 9.294913 8.793769 7.152195 6.949974 6.547277 9.667506 9.466730 8.878489 10.074209 11.275187 9.228366 10.137474 8.685256 7.769885 6.786762 8.018200 5.763323 4.302770 4.314178 3.826289 3.782279 3.530746 4.204515 4.505054 2.050762 1.070010 1.734800 1.764332 5.296086 9.399289 9.900746 8.951607 6.719594 7.029619 7.486620 4.378537 5.131425 3.750709 10.554799 8.812747 0.000000 1.070044 1.759876 1.761894 2.088660 2.610122 3.131451 9.064177 9.139451 10.087950 8.777439 7.722692 9.785468 7.515152 8.180999 7.373711 6.291059 6.557730 5.253828 3.886184 3.569638 4.800953 5.053954 6.110109 6.453717 7.483124 7.749051 8.874581 7.135917 7.331046 7.091106 7.009976 8.994841 9.829528 9.462722 10.148052 6.911836 4.888951 4.043845 5.032574 6.933384 7.489404 6.137976 9.163737 9.423808 8.997055 8.129327 8.463471 10.739813 0.000000 0.1508151 0.0877352 0.0778742 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 497 497 497 497 497 MxSgAt= 49 MxSgA2= 49. 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 1.00e+00 60 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 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. NBasis= 504 RedAO= T EigKep= 3.76D-03 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 497 497 497 497 497 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -2932.50874099257 -2932.50917760761 -0.000436615040 -2932.50917409943 0.000003508173 -2932.50918528996 -0.000011190532 -2932.50918566363 -0.000000373670 -2932.50918570924 -0.000000045608 -2932.50918571209 -0.000000002848 -2932.50918571275 -0.000000000658 -2932.50918571270 0.000000000049 -2932.50918571 9 2.912825335523e+03 -1.601605044419e+04 5.693197001285e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589413164 LenY= 8589158644 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 309.531 17.123 288.767 7.777 -3.337 287.554 -1.59780804e+00 6.16723694e-01 5.29122387e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 44 45 46 47 48 49 6 1 1 6 8 8 6 1 1 6 8 8 6 1 1 6 8 8 1 8 15 8 8 8 15 8 8 8 15 8 8 8 6 1 1 12 8 1 1 8 1 1 8 1 1 1 1 1 1 -0.000000000 -0.000000000 -0.000000000 -0.000000494 0.000000466 0.000000202 0.000000999 0.000000468 -0.000000155 -0.000008137 0.000005519 -0.000009344 -0.000001376 -0.000013550 0.000009255 0.000017181 0.000026786 -0.000025652 -0.000000000 -0.000000000 -0.000000000 -0.000000099 0.000000135 -0.000000008 0.000000015 0.000000065 0.000000260 -0.000000960 -0.000001948 -0.000001496 0.000007367 0.000005981 0.000001432 0.000003648 0.000000829 -0.000002998 -0.000000000 -0.000000000 -0.000000000 -0.000000032 -0.000000411 -0.000000451 -0.000000068 -0.000000054 -0.000000119 -0.000011958 -0.000005607 0.000014937 0.000037210 -0.000016919 -0.000018903 -0.000026423 0.000023012 0.000004604 -0.000003251 -0.000002456 -0.000002390 0.000065103 -0.000009961 -0.000079515 0.000144939 0.000145777 -0.000296728 0.000055463 -0.000087748 0.000012483 0.000054551 0.000015239 -0.000070907 -0.000109632 0.000019650 0.000101521 -0.000020124 -0.000038310 0.000032683 0.000006753 -0.000013788 -0.000026299 -0.000069790 -0.000136132 0.000059074 0.000027884 -0.000017274 0.000003903 -0.000005097 0.000004344 0.000001084 0.000001856 -0.000003798 -0.000006045 0.000005845 -0.000004734 -0.000004212 0.000000335 -0.000003447 -0.000000448 -0.000000000 -0.000000000 -0.000000000 -0.000000379 -0.000003719 0.000000534 -0.000000592 0.000000678 -0.000000262 -0.000000000 -0.000000000 -0.000000000 -0.000117875 0.000021596 0.000137312 0.000041108 0.000015516 0.000011519 0.000073010 -0.000074298 -0.000004962 -0.000004245 -0.000008341 0.000001027 -0.000000630 0.000000041 -0.000002023 0.000002425 0.000002823 -0.000003723 -0.000002856 0.000003959 0.000002489 0.000000053 -0.000000166 0.000000621 -0.000000598 0.000003178 0.000001567 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 0.000296728 0.000042632 (Enter /opt/Gaussian16/g16/l716.exe) Closed 1 1 1 -2932.50918521740 -2932.50918587132 -0.000000653921 -2932.50918585975 0.000000011563 -2932.50918588608 -0.000000026324 -2932.50918588700 -0.000000000921 -2932.50918588709 -0.000000000093 -2932.50918589 6 2.912826476579e+03 -1.601603287700e+04 5.693186548795e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589413164 LenY= 8589158644 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.50918588247 -2932.50918588905 -0.000000006585 -2932.50918588891 0.000000000139 -2932.50918588909 -0.000000000172 -2932.50918589 4 2.912826491149e+03 -1.601602041363e+04 5.693180089563e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589413164 LenY= 8589158644 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.50918588899 -2932.50918588920 -0.000000000205 -2932.50918589 2 2.912826488325e+03 -1.601601853834e+04 5.693179143741e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589413164 LenY= 8589158644 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.50737328590 -2932.50914614413 -0.001772858233 -2932.50912696560 0.000019178534 -2932.50917883669 -0.000051871096 -2932.50917997690 -0.000001140203 -2932.50918014624 -0.000000169342 -2932.50918015819 -0.000000011954 -2932.50918016026 -0.000000002070 -2932.50918016045 -0.000000000185 -2932.50918016049 -0.000000000041 -2932.50918016 10 2.912828665485e+03 -1.601593693836e+04 5.693147710950e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589413164 LenY= 8589158644 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.50917915283 -2932.50918031786 -0.000001165032 -2932.50918030255 0.000000015307 -2932.50918034208 -0.000000039531 -2932.50918034387 -0.000000001784 -2932.50918034385 0.000000000020 -2932.50918034388 -0.000000000035 -2932.50918034 7 2.912829851823e+03 -1.601584626823e+04 5.693099930864e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589413164 LenY= 8589158644 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.50918032564 -2932.50918034672 -0.000000021082 -2932.50918034664 0.000000000082 -2932.50918034695 -0.000000000310 -2932.50918034703 -0.000000000083 -2932.50918035 5 2.912829828542e+03 -1.601586730091e+04 5.693110754299e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589413164 LenY= 8589158644 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -2932.50918034646 -2932.50918034705 -0.000000000585 -2932.50918034699 0.000000000061 -2932.50918035 3 2.912829828838e+03 -1.601586305758e+04 5.693108585466e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589413164 LenY= 8589158644 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /opt/Gaussian16/g16/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 309.284 16.684 288.693 7.585 -2.996 286.914 PT7209.200S Thu Apr 11 17:12:41 2024 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 39 40 41 42 43 44 45 46 47 48 49 C H H C O O C H H C O O C H H C O O H O P O O O P O O O P O O O C H H Mg O H H O H H O H H H H H H -0.530082 0.158179 0.192000 0.582306 -0.519422 -0.619549 -0.531723 0.140540 0.125732 0.624758 -0.594096 -0.613992 -0.574180 0.157251 0.181046 0.579755 -0.595776 -0.648100 0.440960 -0.674157 1.144318 -0.677528 -0.665004 -0.704482 1.170267 -0.762786 -0.751651 -0.696442 1.178903 -0.700016 -0.680750 -0.567834 -0.246357 0.188726 0.135164 0.548244 -0.850479 0.428930 0.448866 -0.844881 0.461479 0.481117 -0.855263 0.439460 0.458935 0.142131 0.189919 0.118807 0.186756 -4.00000 -19.05283 -19.04803 -19.03989 -19.02953 -19.01944 -19.01625 -19.00198 -19.00048 -18.99963 -18.99939 -18.98267 -18.97159 -18.96970 -18.96692 -18.95321 -18.95102 -18.92515 -18.92458 -10.22793 -10.18757 -10.18293 -10.11045 -10.10119 -10.08204 -10.07639 -6.51909 -6.50535 -6.48038 -4.68404 -4.68277 -4.68081 -4.67197 -4.66692 -4.66613 -4.64644 -4.64311 -4.64178 -2.92493 -1.67043 -1.66958 -1.66931 -0.99625 -0.93727 -0.93157 -0.91938 -0.91317 -0.91120 -0.90599 -0.87717 -0.86960 -0.86752 -0.84691 -0.83947 -0.83202 -0.80350 -0.80039 -0.78996 -0.78685 -0.76046 -0.74700 -0.65815 -0.62800 -0.61944 -0.57553 -0.51470 -0.44719 -0.43510 -0.42480 -0.41456 -0.41078 -0.39316 -0.39212 -0.39016 -0.37633 -0.37263 -0.36914 -0.34811 -0.34479 -0.34086 -0.33879 -0.33593 -0.33476 -0.33331 -0.32693 -0.32501 -0.31846 -0.31200 -0.30721 -0.30383 -0.29967 -0.28713 -0.28305 -0.27808 -0.27694 -0.27109 -0.26794 -0.26279 -0.26227 -0.25815 -0.25399 -0.24668 -0.24177 -0.23259 -0.22640 -0.21922 -0.21596 -0.20343 -0.19290 -0.18892 -0.18629 -0.18177 -0.17997 -0.17647 -0.17502 -0.16793 -0.16377 -0.16270 -0.15994 -0.15638 -0.15161 -0.14899 -0.14748 -0.14530 -0.14171 -0.13958 -0.13912 -0.13427 -0.12571 -0.11686 -0.11567 -0.09470 -0.08111 0.10400 0.13820 0.14001 0.15115 0.17100 0.18771 0.19070 0.19739 0.20520 0.21948 0.23228 0.23930 0.24044 0.24652 0.25659 0.25956 0.26130 0.26375 0.26461 0.27288 0.28048 0.28622 0.29080 0.29640 0.30234 0.31012 0.31125 0.32182 0.32395 0.32791 0.33142 0.33561 0.33862 0.34229 0.35433 0.35964 0.36315 0.36741 0.37017 0.37804 0.38899 0.39095 0.40061 0.40474 0.42893 0.43519 0.44007 0.45964 0.46523 0.47517 0.48462 0.50422 0.50657 0.52478 0.52497 0.53457 0.54299 0.55446 0.55766 0.56680 0.57516 0.58445 0.60512 0.61972 0.62863 0.64423 0.64943 0.65400 0.65832 0.66495 0.67353 0.67457 0.68383 0.69327 0.70369 0.70561 0.71138 0.72203 0.72673 0.73238 0.74524 0.75023 0.75804 0.76709 0.76754 0.78338 0.79341 0.79721 0.81194 0.81510 0.82537 0.82628 0.84447 0.86044 0.86395 0.87348 0.88171 0.89220 0.90691 0.91101 0.92340 0.94106 0.94521 0.94635 0.95497 0.95787 0.96400 0.96760 0.97601 0.97891 0.98337 0.98382 0.99254 0.99399 0.99934 1.00619 1.01275 1.01570 1.01724 1.03048 1.03433 1.03645 1.04986 1.05692 1.06227 1.07016 1.07950 1.08591 1.09060 1.10476 1.11125 1.11599 1.12410 1.12686 1.13209 1.13454 1.14577 1.14750 1.15451 1.15829 1.16223 1.16403 1.17234 1.18080 1.18981 1.19264 1.19757 1.19908 1.21397 1.21753 1.22027 1.22353 1.22880 1.24098 1.24558 1.25589 1.26100 1.26312 1.27768 1.27949 1.28794 1.30760 1.30908 1.31592 1.32447 1.33007 1.33962 1.34720 1.35583 1.36214 1.36722 1.37474 1.39330 1.39675 1.42056 1.42332 1.42988 1.43974 1.44477 1.46297 1.47003 1.48106 1.49507 1.50033 1.50279 1.50662 1.52274 1.54066 1.54684 1.55570 1.55752 1.56594 1.57549 1.58097 1.59613 1.59921 1.62340 1.63368 1.64657 1.65178 1.66277 1.66842 1.67902 1.69854 1.70195 1.71401 1.72597 1.73546 1.75066 1.75226 1.77523 1.79166 1.80232 1.83125 1.85201 1.85534 1.86135 1.86533 1.86965 1.87503 1.88201 1.88563 1.89383 1.89443 1.90127 1.90347 1.90947 1.91864 1.91925 1.92579 1.93052 1.93303 1.93495 1.93980 1.94691 1.94847 1.95596 1.95714 1.96382 1.97013 1.97442 1.97706 1.98303 1.98494 1.99047 1.99952 2.00455 2.00585 2.01051 2.01194 2.01639 2.02623 2.03877 2.04449 2.04824 2.05489 2.06491 2.07455 2.07682 2.08895 2.09492 2.10412 2.10950 2.11754 2.13387 2.15431 2.16676 2.17001 2.17940 2.18938 2.21998 2.22870 2.23311 2.24115 2.24826 2.25422 2.25922 2.27791 2.28973 2.30644 2.31088 2.32510 2.32859 2.33403 2.33556 2.34593 2.36035 2.36179 2.36818 2.38059 2.40703 2.42550 2.44231 2.46250 2.46868 2.48353 2.48383 2.49831 2.50900 2.51195 2.51801 2.54133 2.55130 2.56237 2.57285 2.59801 2.59980 2.62133 2.64178 2.68313 2.71792 2.74770 2.76256 2.79666 2.81086 2.83489 2.83575 2.83818 2.88378 2.89213 2.90213 2.90682 2.93498 2.94767 2.96881 2.98241 2.98892 3.00296 3.01665 3.02428 3.03331 3.03562 3.05464 3.05633 3.10943 3.15216 3.20891 3.22959 3.62333 3.67268 3.69407 3.92286 3.94563 3.97267 3.98795 4.01917 4.04371 4.05718 4.06398 4.07997 4.10986 4.13884 4.18620 4.19894 4.22954 4.24169 4.25168 4.28026 4.32695 4.34515 4.36066 4.38556 4.46203 4.54632 4.57559 4.58308 4.61900 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 39 40 41 42 43 44 45 46 47 48 49 C H H C O O C H H C O O C H H C O O H O P O O O P O O O P O O O C H H Mg O H H O H H O H H H H H H -0.530184 0.158112 0.192521 0.582953 -0.518652 -0.620996 -0.531827 0.140185 0.125770 0.625103 -0.594608 -0.613708 -0.574108 0.158074 0.181242 0.579805 -0.594136 -0.648799 0.440666 -0.677258 1.144575 -0.678138 -0.666386 -0.704958 1.168066 -0.762839 -0.753130 -0.696454 1.178670 -0.700280 -0.681404 -0.568260 -0.247111 0.189715 0.134532 0.546478 -0.847622 0.432247 0.452905 -0.844096 0.461816 0.480921 -0.855324 0.439355 0.458954 0.142667 0.190037 0.118173 0.186734 -4.00000 -1.71593984e+00 5.31333211e-01 5.49027087e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3615 1.3505 13.9549 14.6828 -345.1200 -278.2717 -353.8475 -7.0372 46.1059 26.5505 -19.3736 47.4747 -28.1011 -7.0372 46.1059 26.5505 86.9060 -22.2714 135.9873 -43.0692 41.9044 -52.9492 67.7708 -63.7951 31.2184 -75.6396 -8403.8699 -5869.6568 -9968.0752 -1785.3124 1870.5689 -1128.8266 979.5407 1852.1150 1481.7901 -2174.6760 -3531.6304 -2498.9855 371.6154 227.3315 -459.5945