Gaussian 16 7-Jun-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 43 43 76 76 699 (5D, 7F) 6-311+G(2d,p) 123 C1[X(C19H22O2)] RmPW1PW91 6-311+G(2d,p) SP #p nmr=giao mpw1pw91/6-311+g(2d,p) scrf=(solvent=chloroform) 260.2020999999999 0 1 AuxInfo=1/0/N:36,40,14,18,26,1,29,6,24,2,28,5,34,23,3,25,4,11,12,33,13/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:43nC3C3C3C3C3C3HHHHCCOCHHHCHHHHC3C3C3C3HC3C3HHHOCHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;s11;s4s12;s12;s14;s14;s14;s12;s18;s18;s18;s11;s11;s23;s23;s24;s24;s25;s26s28;s26;s28;s29;s25;s33;s34;s34;s36;s36;s36;s34;s40;s40;s40;/rC:-3.2514,.4546,2.3886;-1.9336,.2039,1.9807;-1.6864,-.1308,.6524;-2.7489,-.2124,-.251;-4.0668,.0384,.1265;-4.3015,.3753,1.465;-3.4582,.7129,3.4226;-1.1155,.2809,2.6923;-4.8736,-.0312,-.5954;-5.3187,.5736,1.791;-.3944,-.4201,-.0856;-.955,-.9972,-1.4553;-2.3577,-.5457,-1.513;-.9823,-2.5282,-1.4054;.0387,-2.924,-1.3995;-1.4974,-2.8799,-.5054;-1.5065,-2.9253,-2.2797;-.278,-.495,-2.7228;.7724,-.8003,-2.7388;-.7781,-.9214,-3.5979;-.3242,.5938,-2.794;.1584,-1.2276,.3988;.5381,.7789,-.2076;.0406,2.086,-.3209;1.9346,.6003,-.2696;.8883,3.1786,-.5086;-1.0321,2.2452,-.2644;2.7881,1.6905,-.4743;2.2683,2.9798,-.5935;.4712,4.1774,-.5962;3.8548,1.5091,-.5543;2.9371,3.8206,-.7541;2.4743,-.675,-.2184;2.8209,-1.201,1.0922;1.9766,-1.0047,1.7698;4.0759,-.5396,1.6598;4.9312,-.7063,.9959;3.9393,.5368,1.7924;4.3104,-.9706,2.6394;2.9895,-2.7036,.905;2.0729,-3.1545,.5143;3.8012,-2.9083,.199;3.232,-3.1815,1.8595; g16 Output=Proposed_Orig_chl53_solv_NMR_SP.log nprocshared=8 mem=24GB #p nmr=giao mpw1pw91/6-311+g(2d,p) scrf=(solvent=chloroform) 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,72=7,74=-7/1,2,3,8 4//1 5/5=2,38=5,53=7/2 8/6=1,10=90,11=11/1 10/13=100,45=16/2 6/7=2,8=2,9=2,10=2,28=1/1 99/9=1/99 NMR incorrect structure lowlevel theory 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 12 12 16 12 1 1 1 12 1 1 1 1 12 12 12 12 1 12 12 1 1 1 16 12 1 12 1 1 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 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 0 0 0 0 1 1 1 0 1 1 1 1 0 0 0 0 1 0 0 1 1 1 0 0 1 0 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l101.exe) 0.10000e-02 0.10000e-05 F 741 A 699 A 1058 741 1711.1097051585 43 1.00e+00 60 F IExCor= 908 DFT=T Ex+Corr=mPW1PW91 ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 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. One-electron integral symmetry used in STVInt NBasis= 699 RedAO= T EigKep= 1.37D-06 NBF= 699 NBsUse= 694 1.00D-06 EigRej= 9.31D-07 NBFU= 694 PCM UFF Total charges None On-the-fly selection Chloroform 4.711300 2.090627 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 0 260.2020999999999 AuxInfo=1/0/N:36,40,14,18,26,1,29,6,24,2,28,5,34,23,3,25,4,11,12,33,13/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:43nC3C3C3C3C3C3HHHHCCOCHHHCHHHHC3C3C3C3HC3C3HHHOCHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;s11;s4s12;s12;s14;s14;s14;s12;s18;s18;s18;s11;s11;s23;s23;s24;s24;s25;s26s28;s26;s28;s29;s25;s33;s34;s34;s36;s36;s36;s34;s40;s40;s40;/rC:-3.2514,.4546,2.3886;-1.9336,.204,1.9807;-1.6864,-.1308,.6524;-2.7489,-.2124,-.251;-4.0668,.0384,.1265;-4.3015,.3753,1.465;-3.4582,.7129,3.4226;-1.1155,.2809,2.6923;-4.8736,-.0312,-.5954;-5.3187,.5736,1.791;-.3944,-.4201,-.0856;-.955,-.9972,-1.4553;-2.3577,-.5457,-1.513;-.9823,-2.5282,-1.4054;.0387,-2.924,-1.3995;-1.4974,-2.8799,-.5054;-1.5065,-2.9253,-2.2798;-.278,-.495,-2.7228;.7724,-.8003,-2.7388;-.778,-.9214,-3.5979;-.3242,.5938,-2.794;.1584,-1.2277,.3988;.5381,.7789,-.2076;.0406,2.086,-.3209;1.9346,.6003,-.2696;.8883,3.1786,-.5086;-1.0321,2.2452,-.2644;2.7881,1.6905,-.4743;2.2683,2.9799,-.5935;.4712,4.1774,-.5962;3.8548,1.5091,-.5542;2.9371,3.8206,-.7542;2.4743,-.675,-.2184;2.8209,-1.201,1.0922;1.9766,-1.0047,1.7698;4.0759,-.5396,1.6598;4.9312,-.7063,.9959;3.9393,.5368,1.7924;4.3104,-.9706,2.6394;2.9895,-2.7036,.905;2.0729,-3.1545,.5143;3.8012,-2.9083,.199;3.232,-3.1815,1.8595; 0.000000 1.402061 0.000000 2.409640 1.392028 0.000000 2.768549 2.412205 1.396995 0.000000 2.440350 2.831317 2.443671 1.393672 0.000000 1.400766 2.429507 2.784838 2.387603 1.400059 0.000000 1.085653 2.159279 3.394897 3.854167 3.419016 2.158094 0.000000 2.164356 1.087014 2.158027 3.402169 3.918270 3.415570 2.491617 0.000000 3.431107 3.916132 3.424230 2.160078 1.084909 2.176727 4.324596 5.003091 0.000000 2.155301 3.410547 3.871179 3.375052 2.150309 1.086371 2.478593 4.308760 2.501726 0.000000 3.879301 2.651056 1.515769 2.369459 3.707033 4.278159 4.793518 2.954350 4.524928 5.362606 0.000000 4.707103 3.769195 2.393301 2.298790 3.641180 4.648798 5.743220 4.343102 4.126527 5.661034 1.588582 0.000000 4.125748 3.598327 2.304658 1.362643 2.439335 3.673591 5.211080 4.462205 2.727014 4.575615 2.430613 1.474687 0.000000 5.332891 4.453661 3.236865 3.133079 4.295158 5.261802 6.320119 4.969924 4.693961 6.216217 2.555685 1.532013 2.415257 0.000000 6.048857 5.009942 3.871391 4.054900 5.287695 6.158576 6.979075 5.324151 5.757212 7.149338 2.860641 2.168613 3.378112 1.095044 0.000000 4.750783 3.985084 2.988863 2.957390 3.939233 4.726695 5.672883 4.512432 4.418348 5.639261 2.728262 2.177380 2.683972 1.095003 1.777934 0.000000 6.021779 5.303420 4.054459 3.608211 4.596654 5.720988 7.040070 5.929123 4.748737 6.583734 3.510996 2.168227 2.641014 1.094058 1.778293 1.774983 0.000000 5.989116 5.035167 3.675342 3.506470 4.770591 5.872319 7.024171 5.534211 5.085346 6.850147 2.640897 1.522234 2.406530 2.523035 2.784160 3.477342 2.758961 0.000000 6.637466 5.532161 4.241931 4.351396 5.686108 6.693199 7.625659 5.850678 6.087975 7.714125 2.923287 2.161037 3.371199 2.800458 2.615708 3.803273 3.149514 1.094020 0.000000 6.621855 5.807119 4.417546 3.948266 5.060499 6.303127 7.690353 6.412988 5.155686 7.203608 3.568593 2.151194 2.642583 2.725891 3.083846 3.730503 2.506695 1.094349 1.776679 0.000000 5.953756 5.053715 3.775975 3.605011 4.779645 5.831453 6.962918 5.551924 5.091316 6.779897 2.892825 2.172823 2.659764 3.479626 3.801399 4.322069 3.747764 1.092015 1.774565 1.774236 0.000000 4.291307 2.987980 2.161139 3.147265 4.419211 4.857652 5.097869 3.026322 5.266995 5.931321 1.091936 2.175003 3.232758 2.499545 2.475039 2.507813 3.581689 3.236067 3.225591 4.116362 3.707377 0.000000 4.604896 3.350832 2.552511 3.433486 4.675991 5.136320 5.399294 3.375129 5.485726 6.191756 1.523774 2.634519 3.441510 3.831827 3.921875 4.197423 4.711140 2.935172 2.992647 4.014646 2.732665 2.130270 0.000000 4.565073 3.568852 2.973881 3.615108 4.611247 4.996959 5.304754 3.697844 5.357949 5.955612 2.554411 3.432831 3.754815 4.849011 5.124737 5.201849 5.598513 3.540086 3.835707 4.522544 2.911394 3.392932 1.403144 0.000000 5.829328 4.492587 3.807359 4.753518 6.040643 6.476730 6.536550 4.263511 6.845196 7.540316 2.549324 3.508233 4.613333 4.425550 4.158291 4.893432 5.320819 3.480456 3.067472 4.555379 3.387466 2.634953 1.409250 2.407709 0.000000 5.740331 4.796710 4.350810 4.979483 5.900666 6.219969 6.358161 4.760000 6.596281 7.113478 3.843838 4.661745 5.041431 6.072153 6.225518 6.511310 6.791883 4.445050 4.562810 5.397302 3.657181 4.557570 2.443776 1.395621 2.792766 0.000000 3.894918 3.165469 2.629496 2.997969 3.772603 4.144473 4.672069 3.550745 4.477648 5.039267 2.746377 3.455083 3.332474 4.908111 5.399570 5.151813 5.569623 3.757795 4.319031 4.604790 3.102771 3.730672 2.149118 1.085896 3.392173 2.149146 0.000000 6.796988 5.525500 4.960632 5.859146 7.076750 7.466806 7.426819 5.220376 7.853736 8.491126 3.838479 4.711371 5.706004 5.734108 5.450538 6.265374 6.558059 4.385545 3.923641 5.412578 4.033640 4.024105 2.442309 2.780058 1.399641 2.413458 3.865942 0.000000 6.762946 5.655834 5.183497 5.956582 7.021733 7.360976 7.352649 5.434265 7.750755 8.308980 4.348313 5.191313 5.888541 6.447029 6.362073 6.966001 7.208536 4.805419 4.596695 5.790190 4.154127 4.810397 2.826152 2.415811 2.424620 1.396809 3.397153 1.395304 0.000000 6.051936 5.311465 4.977443 5.455162 6.184397 6.440705 6.602524 5.339884 6.802881 7.225556 4.706069 5.435887 5.581269 6.908854 7.159741 7.327268 7.562644 5.187959 5.427647 6.047200 4.278501 5.504791 3.421344 2.152975 3.878693 1.085977 2.470449 3.401175 2.159634 0.000000 7.763386 6.452496 5.903417 6.831164 8.085705 8.478698 8.362357 6.062362 8.863407 9.514646 4.690096 5.497979 6.613347 6.357790 5.910074 6.921824 7.168262 5.079274 4.427939 6.052616 4.828924 4.696987 3.413826 3.864647 2.143424 3.404322 4.950510 1.084976 2.163729 4.309418 0.000000 7.713868 6.654518 6.242471 6.989190 8.008418 8.318134 8.246340 6.389862 8.710251 9.229215 5.434054 6.233061 6.904675 7.489478 7.369254 8.038823 8.220642 5.730291 5.475144 6.661473 5.020884 5.876666 3.912280 3.403832 3.407373 2.160943 4.298327 2.153559 1.086192 2.496604 2.495064 0.000000 6.391829 5.003780 4.285536 5.243761 6.588951 7.060348 7.097688 4.719367 7.385719 8.144143 2.883042 3.659781 5.004081 4.097715 3.519225 4.551735 5.015908 3.725578 3.043788 4.696750 4.009407 2.459642 2.421358 3.681921 1.385762 4.177326 4.563398 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8.381008 6.994509 6.651447 7.796313 9.070534 9.307660 8.847844 6.357242 9.956032 10.360033 5.441786 6.382806 7.710238 6.637362 5.881518 6.950191 7.556238 6.403828 5.590337 7.331025 6.608512 4.838176 4.790985 5.783463 3.505447 5.805217 6.772020 3.535375 4.817149 6.802754 2.910214 5.247086 2.740736 2.169657 3.068759 1.095482 0.000000 7.215836 5.885333 5.778788 7.033443 8.192803 8.248916 7.577050 5.140658 9.148373 9.258107 4.819067 6.070858 7.193721 6.621361 6.113930 6.819966 7.630532 6.263979 5.687587 7.309901 6.262239 4.398976 3.953082 4.697400 2.876555 4.645610 5.644792 2.791770 3.801718 5.566619 2.541433 4.274594 2.767304 2.182008 2.495806 1.093124 1.778652 0.000000 7.698959 6.387510 6.373002 7.665694 8.804001 8.795192 7.987368 5.568573 9.782280 9.788958 5.464729 6.670213 7.866765 6.840969 6.194809 6.875004 7.864760 7.073394 6.439797 8.049713 7.310835 4.724973 5.039462 6.027997 4.071126 6.231845 6.878619 4.369642 5.497989 7.191021 4.068844 6.029714 3.409590 2.159973 2.490745 1.095609 1.776605 1.768478 0.000000 7.150062 5.817860 5.342954 6.361739 7.610297 7.934245 7.719012 5.380768 8.439323 8.975014 4.200741 4.903273 6.252660 4.598273 3.750567 4.706700 5.514138 5.358719 4.670672 6.135676 5.961188 3.232634 4.401687 5.756611 3.661677 6.404150 6.483148 4.609854 5.921746 7.479555 4.541408 6.732016 2.375364 1.523580 2.158679 2.536285 2.786987 3.491387 2.784947 0.000000 6.699741 5.429704 4.826427 5.700142 6.931216 7.348267 7.349028 5.168380 7.696833 8.376417 3.731552 4.207333 5.526851 3.662211 2.802458 3.723233 4.546543 4.804066 4.220916 5.479469 5.544420 2.718763 4.283526 5.682496 3.838255 6.523670 6.277315 4.996310 6.236695 7.586597 5.105504 7.141993 2.616457 2.170234 2.491457 3.487437 3.794138 4.329363 3.780481 1.093725 0.000000 8.114312 6.763748 6.167174 7.097507 8.402069 8.833982 8.729450 6.368799 9.173997 9.890933 4.886227 5.386175 6.815067 5.059737 4.088070 5.345360 5.858009 5.567902 4.716779 6.271668 6.183989 4.016826 4.940519 6.273374 4.001743 6.784973 7.080548 4.756935 6.135807 7.869496 4.481427 6.850758 2.631038 2.161908 3.069205 2.796424 2.600071 3.798242 3.157401 1.095081 1.774024 0.000000 7.452213 6.177340 5.912294 7.002975 8.163636 8.340336 7.897379 5.619873 9.036236 9.339193 4.955781 5.769820 7.040353 5.370969 4.570028 5.296392 6.297046 6.366792 5.732749 7.139474 6.968135 3.924113 5.216809 6.533442 4.529721 7.179974 7.221030 5.420354 6.701404 8.234502 5.311839 7.479816 3.342791 2.163424 2.514487 2.780610 3.124025 3.785625 2.580534 1.094696 1.775959 1.776483 0.000000 C19H22O2 C1 1 C1 1 C1 1 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 0 260.2020999999999 AuxInfo=1/0/N:36,40,14,18,26,1,29,6,24,2,28,5,34,23,3,25,4,11,12,33,13/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:43nC3C3C3C3C3C3HHHHCCOCHHHCHHHHC3C3C3C3HC3C3HHHOCHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;s11;s4s12;s12;s14;s14;s14;s12;s18;s18;s18;s11;s11;s23;s23;s24;s24;s25;s26s28;s26;s28;s29;s25;s33;s34;s34;s36;s36;s36;s34;s40;s40;s40;/rC:3.2514,.4546,-2.3886;1.9336,.204,-1.9807;1.6864,-.1308,-.6524;2.7489,-.2124,.251;4.0668,.0384,-.1265;4.3015,.3753,-1.465;3.4582,.7129,-3.4226;1.1155,.2809,-2.6923;4.8736,-.0312,.5954;5.3187,.5736,-1.791;.3944,-.4201,.0856;.955,-.9972,1.4553;2.3577,-.5457,1.513;.9823,-2.5282,1.4054;-.0387,-2.924,1.3995;1.4974,-2.8799,.5054;1.5065,-2.9253,2.2798;.278,-.495,2.7228;-.7724,-.8003,2.7388;.778,-.9214,3.5979;.3242,.5938,2.794;-.1584,-1.2277,-.3988;-.5381,.7789,.2076;-.0406,2.086,.3209;-1.9346,.6003,.2696;-.8883,3.1786,.5086;1.0321,2.2452,.2644;-2.7881,1.6905,.4743;-2.2683,2.9799,.5935;-.4712,4.1774,.5962;-3.8548,1.5091,.5542;-2.9371,3.8206,.7542;-2.4743,-.675,.2184;-2.8209,-1.201,-1.0922;-1.9766,-1.0047,-1.7698;-4.0759,-.5396,-1.6598;-4.9312,-.7063,-.9959;-3.9393,.5368,-1.7924;-4.3104,-.9706,-2.6394;-2.9895,-2.7036,-.905;-2.0729,-3.1545,-.5143;-3.8012,-2.9083,-.199;-3.232,-3.1815,-1.8595; 0.4524251 0.2293240 0.2124312 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= 741 741 741 741 741 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -887.230092530757 -887.489595749354 -0.259503218597 -887.751439280389 -0.261843531035 -887.758613000610 -0.007173720221 -887.765463514294 -0.006850513684 -887.765593956676 -0.000130442382 -887.765619455368 -0.000025498693 -887.765620423603 -0.000000968234 -887.765620582160 -0.000000158557 -887.765620587931 -0.000000005772 -887.765620589039 -0.000000001108 -887.765620589100 -0.000000000061 -887.765620589087 0.000000000013 -887.765620589108 -0.000000000021 -887.765620589 14 8.834208605771e+02 -5.487223294140e+03 2.004927107815e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220113514 LenY= 3219563692 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. Minotr: Closed shell wavefunction. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13284 words used for storage of precomputed grid. Two-electron integral symmetry used by symmetrizing perturbed Fock matrices. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.57D-12 3.33D-08 XBig12= 2.58D+02 2.96D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.57D-12 3.33D-08 XBig12= 9.54D-01 3.82D-01. 3 vectors produced by pass 2 Test12= 1.57D-12 3.33D-08 XBig12= 5.27D-03 2.72D-02. 3 vectors produced by pass 3 Test12= 1.57D-12 3.33D-08 XBig12= 1.80D-05 8.19D-04. 3 vectors produced by pass 4 Test12= 1.57D-12 3.33D-08 XBig12= 5.31D-08 3.27D-05. 3 vectors produced by pass 5 Test12= 1.57D-12 3.33D-08 XBig12= 2.19D-10 2.67D-06. 3 vectors produced by pass 6 Test12= 1.57D-12 3.33D-08 XBig12= 8.41D-13 1.47D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 61.8604 Anisotropy = 172.4907 XX= 51.7452 YX= -17.3645 ZX= 10.4679 XY= -17.7412 YY= 163.0083 ZY= 51.3696 XZ= 13.8135 YZ= 48.6154 ZZ= -29.1722 Eigenvalues: -44.0838 52.8109 176.8542 2 C Isotropic = 54.7170 Anisotropy = 177.6017 XX= -9.6394 YX= -9.1349 ZX= -46.2624 XY= -8.5158 YY= 164.0629 ZY= 33.8562 XZ= -43.7907 YZ= 34.2984 ZZ= 9.7274 Eigenvalues: -47.0698 38.1026 173.1182 3 C Isotropic = 49.6761 Anisotropy = 140.3357 XX= -16.5113 YX= -22.5228 ZX= 20.4789 XY= -21.4263 YY= 137.1101 ZY= 19.9212 XZ= 12.5676 YZ= 22.0752 ZZ= 28.4296 Eigenvalues: -26.6077 32.4028 143.2333 4 C Isotropic = 19.3971 Anisotropy = 118.4999 XX= 23.6008 YX= -11.4343 ZX= 4.8008 XY= -15.2004 YY= 88.5401 ZY= 34.8131 XZ= 26.3141 YZ= 37.5462 ZZ= -53.9496 Eigenvalues: -66.3273 26.1216 98.3970 5 C Isotropic = 72.4943 Anisotropy = 149.0705 XX= 20.1872 YX= -11.9484 ZX= -32.7255 XY= -5.4544 YY= 163.6153 ZY= 32.3823 XZ= -38.3741 YZ= 27.0299 ZZ= 33.6805 Eigenvalues: -10.1716 55.7799 171.8747 6 C Isotropic = 52.3771 Anisotropy = 184.8816 XX= -42.7903 YX= -32.3695 ZX= 23.4919 XY= -32.5481 YY= 163.6720 ZY= 35.1818 XZ= 17.8343 YZ= 33.5907 ZZ= 36.2496 Eigenvalues: -55.3040 36.8038 175.6315 7 H Isotropic = 24.4857 Anisotropy = 4.7956 XX= 27.5308 YX= 0.7908 ZX= -0.2209 XY= 0.7797 YY= 21.2516 ZY= -0.4889 XZ= -0.4630 YZ= -0.5862 ZZ= 24.6747 Eigenvalues: 21.0870 24.6873 27.6828 8 H Isotropic = 24.2686 Anisotropy = 8.8799 XX= 25.1028 YX= 1.3202 ZX= -3.2366 XY= 1.3374 YY= 20.5981 ZY= -1.7971 XZ= -4.0993 YZ= -0.3113 ZZ= 27.1050 Eigenvalues: 20.2348 22.3826 30.1886 9 H Isotropic = 24.5704 Anisotropy = 5.9068 XX= 27.4321 YX= 1.2022 ZX= -1.4187 XY= 1.1586 YY= 21.2135 ZY= -1.0521 XZ= -1.5849 YZ= -1.3384 ZZ= 25.0656 Eigenvalues: 20.7851 24.4178 28.5082 10 H Isotropic = 24.1058 Anisotropy = 3.9370 XX= 24.6835 YX= 0.3384 ZX= 0.5708 XY= 0.3282 YY= 21.2089 ZY= -1.2278 XZ= 0.1385 YZ= -1.1984 ZZ= 26.4248 Eigenvalues: 20.8978 24.6891 26.7304 11 C Isotropic = 131.6083 Anisotropy = 31.7609 XX= 128.3171 YX= -3.7124 ZX= 0.9835 XY= -11.8682 YY= 121.0700 ZY= -11.8484 XZ= -1.3702 YZ= -17.5765 ZZ= 145.4377 Eigenvalues: 111.1471 130.8955 152.7822 12 C Isotropic = 91.0173 Anisotropy = 76.6658 XX= 137.4870 YX= 14.9360 ZX= 6.6648 XY= 22.2392 YY= 62.6419 ZY= -12.1379 XZ= 5.8396 YZ= -2.9404 ZZ= 72.9231 Eigenvalues: 54.1392 76.7849 142.1279 13 O Isotropic = 149.7898 Anisotropy = 72.4790 XX= 121.5199 YX= -1.7062 ZX= -27.8748 XY= 7.4041 YY= 136.2071 ZY= 25.8081 XZ= -16.6145 YZ= -22.9421 ZZ= 191.6424 Eigenvalues: 114.6035 136.6568 198.1091 14 C Isotropic = 157.3378 Anisotropy = 43.7741 XX= 147.2138 YX= -3.6693 ZX= 10.7429 XY= -2.5075 YY= 186.0965 ZY= -4.9030 XZ= 7.7612 YZ= 0.6028 ZZ= 138.7030 Eigenvalues: 132.7742 152.7186 186.5205 15 H Isotropic = 30.2891 Anisotropy = 8.1620 XX= 32.5297 YX= 2.7702 ZX= 1.0625 XY= 4.1724 YY= 31.9287 ZY= -0.7729 XZ= 1.7440 YZ= -1.1348 ZZ= 26.4089 Eigenvalues: 25.5424 29.5945 35.7305 16 H Isotropic = 30.0434 Anisotropy = 6.0535 XX= 27.9559 YX= -1.9008 ZX= -1.5665 XY= -0.7269 YY= 33.3611 ZY= 1.0844 XZ= -1.4118 YZ= 1.2010 ZZ= 28.8131 Eigenvalues: 26.8116 29.2395 34.0791 17 H Isotropic = 30.3559 Anisotropy = 9.9700 XX= 28.5829 YX= -2.1917 ZX= 3.0654 XY= -2.5629 YY= 32.1555 ZY= -5.1988 XZ= 2.4773 YZ= -3.0458 ZZ= 30.3294 Eigenvalues: 26.4135 27.6516 37.0026 18 C Isotropic = 162.6515 Anisotropy = 28.0021 XX= 159.3570 YX= -5.0398 ZX= -8.8895 XY= -3.4738 YY= 157.1027 ZY= 7.2139 XZ= -12.0251 YZ= 10.0253 ZZ= 171.4948 Eigenvalues: 152.7478 153.8871 181.3195 19 H Isotropic = 30.9239 Anisotropy = 6.8001 XX= 34.8200 YX= 0.6597 ZX= -1.4645 XY= 0.5625 YY= 26.6758 ZY= -0.3507 XZ= -1.2490 YZ= -3.5582 ZZ= 31.2759 Eigenvalues: 25.9562 31.3582 35.4573 20 H Isotropic = 30.5078 Anisotropy = 9.8471 XX= 28.0503 YX= -1.1525 ZX= 1.4391 XY= -1.2375 YY= 27.3674 ZY= -0.9456 XZ= 2.7020 YZ= -2.8392 ZZ= 36.1056 Eigenvalues: 26.4554 27.9955 37.0725 21 H Isotropic = 31.0775 Anisotropy = 4.4471 XX= 26.8676 YX= -1.5090 ZX= 0.4541 XY= -1.5036 YY= 33.4252 ZY= 1.5628 XZ= 3.2262 YZ= 0.0808 ZZ= 32.9396 Eigenvalues: 25.9772 33.2130 34.0422 22 H Isotropic = 26.8765 Anisotropy = 9.4490 XX= 31.5892 YX= 0.7421 ZX= 3.3351 XY= 3.0494 YY= 25.5811 ZY= -0.0507 XZ= 2.7653 YZ= 1.8241 ZZ= 23.4591 Eigenvalues: 22.4206 25.0330 33.1758 23 C Isotropic = 43.0803 Anisotropy = 177.5216 XX= -5.6943 YX= 10.4081 ZX= 8.8276 XY= 26.8835 YY= -22.0750 ZY= -21.6753 XZ= 4.1411 YZ= -34.7573 ZZ= 157.0101 Eigenvalues: -38.0783 5.8910 161.4280 24 C Isotropic = 49.4645 Anisotropy = 186.3650 XX= -53.5792 YX= -12.7941 ZX= 15.3941 XY= -15.6573 YY= 29.8263 ZY= -14.0227 XZ= 9.7266 YZ= -6.6778 ZZ= 172.1464 Eigenvalues: -56.4431 31.1288 173.7078 25 C Isotropic = 23.5578 Anisotropy = 133.0202 XX= 10.4445 YX= -30.9566 ZX= 1.9782 XY= -32.7821 YY= -51.2931 ZY= -19.0123 XZ= -0.8503 YZ= -1.5573 ZZ= 111.5221 Eigenvalues: -65.2771 23.7127 112.2379 26 C Isotropic = 57.3102 Anisotropy = 180.5252 XX= 32.6688 YX= -33.3404 ZX= 6.9386 XY= -37.2939 YY= -35.0924 ZY= -22.5925 XZ= 3.1855 YZ= -25.4929 ZZ= 174.3543 Eigenvalues: -51.9590 46.2293 177.6604 27 H Isotropic = 24.7933 Anisotropy = 12.2890 XX= 22.3009 YX= -2.1250 ZX= -1.2210 XY= -4.3126 YY= 31.6395 ZY= 2.8817 XZ= -1.7236 YZ= 0.5444 ZZ= 20.4395 Eigenvalues: 19.6281 21.7659 32.9859 28 C Isotropic = 55.8738 Anisotropy = 157.9599 XX= -34.9902 YX= -11.1255 ZX= 18.0240 XY= -20.3032 YY= 45.0363 ZY= -11.3569 XZ= 18.5181 YZ= -15.2911 ZZ= 157.5752 Eigenvalues: -39.2017 45.6426 161.1803 29 C Isotropic = 54.1309 Anisotropy = 180.6999 XX= 6.3046 YX= 42.1964 ZX= 19.2705 XY= 43.3974 YY= -13.1890 ZY= -26.7448 XZ= 18.4563 YZ= -30.4786 ZZ= 169.2773 Eigenvalues: -52.5877 40.3830 174.5976 30 H Isotropic = 24.3393 Anisotropy = 5.7507 XX= 26.6357 YX= -1.4709 ZX= -0.6082 XY= -2.2175 YY= 25.6468 ZY= 0.8164 XZ= -0.8377 YZ= 0.4352 ZZ= 20.7354 Eigenvalues: 20.6120 24.2327 28.1731 31 H Isotropic = 24.3045 Anisotropy = 7.8791 XX= 23.1401 YX= -1.2821 ZX= -0.0361 XY= -1.9838 YY= 28.1070 ZY= 2.4511 XZ= -0.5825 YZ= 3.1007 ZZ= 21.6663 Eigenvalues: 20.6001 22.7561 29.5572 32 H Isotropic = 24.1442 Anisotropy = 4.3954 XX= 25.7784 YX= 1.2728 ZX= -0.0820 XY= 1.0497 YY= 25.9765 ZY= 0.7083 XZ= -0.2520 YZ= 0.8022 ZZ= 20.6776 Eigenvalues: 20.5508 24.8073 27.0745 33 O Isotropic = 209.0419 Anisotropy = 96.8286 XX= 162.4430 YX= 30.7947 ZX= 0.2908 XY= 26.0317 YY= 191.6059 ZY= -25.1619 XZ= 14.2091 YZ= 17.8043 ZZ= 273.0769 Eigenvalues: 144.5770 208.9545 273.5943 34 C Isotropic = 106.1340 Anisotropy = 76.6847 XX= 82.7027 YX= 7.0911 ZX= 16.9290 XY= 1.4990 YY= 99.2466 ZY= 27.8042 XZ= 14.0249 YZ= 34.1664 ZZ= 136.4528 Eigenvalues: 76.6054 84.5395 157.2571 35 H Isotropic = 27.5386 Anisotropy = 4.0175 XX= 29.8119 YX= 1.0756 ZX= 1.1761 XY= 0.2213 YY= 23.9932 ZY= 1.0477 XZ= -0.5822 YZ= 2.9667 ZZ= 28.8108 Eigenvalues: 23.2270 29.1719 30.2170 36 C Isotropic = 165.6506 Anisotropy = 30.5133 XX= 176.4296 YX= -15.6399 ZX= 7.5404 XY= -11.6020 YY= 156.4894 ZY= -3.4687 XZ= 7.1972 YZ= -1.1918 ZZ= 164.0329 Eigenvalues: 149.4569 161.5021 185.9928 37 H Isotropic = 30.5992 Anisotropy = 7.7323 XX= 35.4440 YX= 0.1989 ZX= -2.3870 XY= -0.7140 YY= 28.3955 ZY= 0.1601 XZ= -0.6646 YZ= 0.1785 ZZ= 27.9582 Eigenvalues: 27.6409 28.4027 35.7541 38 H Isotropic = 30.0206 Anisotropy = 6.0632 XX= 28.5372 YX= -1.2825 ZX= 2.3337 XY= -0.3234 YY= 33.5761 ZY= -1.2019 XZ= 4.8005 YZ= -0.1366 ZZ= 27.9486 Eigenvalues: 24.6633 31.3357 34.0628 39 H Isotropic = 30.7473 Anisotropy = 10.3858 XX= 29.2175 YX= 0.0832 ZX= 4.0305 XY= -0.2452 YY= 27.9311 ZY= 0.9678 XZ= 4.8593 YZ= 2.1797 ZZ= 35.0934 Eigenvalues: 26.3552 28.2156 37.6712 40 C Isotropic = 162.7914 Anisotropy = 35.7656 XX= 148.9902 YX= 4.4667 ZX= 5.5677 XY= -0.5834 YY= 186.3620 ZY= -1.4257 XZ= 4.9115 YZ= -3.8851 ZZ= 153.0220 Eigenvalues: 145.1577 156.5814 186.6351 41 H Isotropic = 29.9781 Anisotropy = 7.4798 XX= 32.3868 YX= -1.3619 ZX= 2.7035 XY= -2.6201 YY= 31.6768 ZY= -1.3194 XZ= 3.2412 YZ= -0.3873 ZZ= 25.8707 Eigenvalues: 24.7177 30.2520 34.9646 42 H Isotropic = 30.3206 Anisotropy = 7.0950 XX= 31.6540 YX= 2.0947 ZX= -1.9936 XY= 3.1523 YY= 30.6675 ZY= -2.2838 XZ= -2.1664 YZ= -1.4617 ZZ= 28.6404 Eigenvalues: 27.4103 28.5010 35.0506 43 H Isotropic = 30.4980 Anisotropy = 9.8885 XX= 27.7558 YX= 0.9815 ZX= 2.2726 XY= 1.3227 YY= 32.4442 ZY= 4.5874 XZ= 2.1069 YZ= 4.6276 ZZ= 31.2938 Eigenvalues: 26.3486 28.0550 37.0903 End of Minotr F.D. properties file 721 does not exist. 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0.11321 0.11644 0.12175 0.12369 0.12806 0.12856 0.13228 0.13727 0.14200 0.14495 0.14849 0.15002 0.15732 0.15869 0.15924 0.16086 0.16453 0.16733 0.17158 0.17622 0.17781 0.18255 0.18498 0.19062 0.19406 0.19682 0.19779 0.20060 0.20146 0.20277 0.20635 0.21028 0.21091 0.21299 0.21626 0.21904 0.22203 0.22496 0.22743 0.23039 0.23064 0.23121 0.23560 0.23769 0.24129 0.24276 0.24806 0.24958 0.25408 0.25619 0.26129 0.26253 0.26635 0.26664 0.26932 0.27426 0.27600 0.28247 0.28391 0.28514 0.28815 0.29095 0.29309 0.29754 0.30357 0.30702 0.31081 0.31546 0.31760 0.32363 0.32865 0.33045 0.33371 0.33827 0.34545 0.34847 0.35683 0.36312 0.36629 0.37052 0.37695 0.38175 0.38564 0.39180 0.39410 0.39832 0.40307 0.41160 0.41846 0.42788 0.43344 0.44369 0.45016 0.45649 0.46858 0.47484 0.47923 0.48673 0.49911 0.50066 0.50832 0.51221 0.51693 0.51744 0.52239 0.52669 0.52998 0.53052 0.53483 0.54048 0.54304 0.54397 0.55737 0.56502 0.57099 0.57574 0.57890 0.58289 0.58590 0.58946 0.59343 0.59776 0.60116 0.60794 0.61157 0.61873 0.62341 0.62464 0.63176 0.63765 0.64018 0.64379 0.64611 0.64998 0.65705 0.66139 0.66327 0.66927 0.67024 0.67407 0.68109 0.68460 0.68620 0.69181 0.69538 0.70085 0.70516 0.70773 0.71239 0.71790 0.71863 0.72618 0.72774 0.73126 0.73504 0.74117 0.74360 0.74943 0.75449 0.75825 0.76654 0.77385 0.77880 0.78629 0.78828 0.78993 0.79355 0.79683 0.80613 0.80718 0.81286 0.81493 0.81748 0.82660 0.83036 0.83523 0.84164 0.84487 0.85024 0.85074 0.85498 0.86105 0.86335 0.86864 0.87622 0.88158 0.89333 0.90330 0.90915 0.91535 0.91870 0.92451 0.93613 0.94771 0.95171 0.95872 0.97087 0.98086 0.99398 1.00141 1.00875 1.01823 1.02552 1.02564 1.03246 1.04597 1.05711 1.06079 1.07226 1.07859 1.08722 1.09572 1.10169 1.10497 1.11052 1.12574 1.13628 1.14222 1.15177 1.16304 1.16645 1.17621 1.18258 1.19014 1.19602 1.20636 1.21890 1.22426 1.22624 1.23577 1.24541 1.24998 1.25654 1.26139 1.26837 1.27620 1.28567 1.29008 1.29486 1.30091 1.30639 1.32114 1.32920 1.33319 1.33993 1.34570 1.34872 1.35421 1.35786 1.36103 1.37375 1.37584 1.38278 1.38494 1.38884 1.39980 1.40219 1.40565 1.42303 1.42613 1.43287 1.43916 1.44367 1.45308 1.46751 1.47487 1.48148 1.49426 1.50204 1.50663 1.51311 1.52365 1.52862 1.53958 1.54493 1.55534 1.56212 1.57581 1.57976 1.58803 1.59343 1.60643 1.61598 1.62807 1.63076 1.64316 1.65203 1.66667 1.67266 1.68668 1.68948 1.70287 1.70863 1.71668 1.72557 1.74444 1.76959 1.78717 1.81388 1.82074 1.82974 1.83707 1.84920 1.85930 1.87312 1.88100 1.88973 1.91157 1.91783 1.93109 1.95001 1.95189 1.95844 1.96672 1.98585 1.98754 2.00761 2.01393 2.03170 2.05083 2.06605 2.07006 2.09636 2.11477 2.13984 2.15171 2.16315 2.17256 2.20184 2.20486 2.22555 2.25219 2.26198 2.26550 2.27916 2.29820 2.30367 2.30722 2.31782 2.32300 2.33611 2.35714 2.36268 2.36390 2.37298 2.37929 2.38897 2.39781 2.40429 2.41233 2.41866 2.42975 2.44541 2.44635 2.45362 2.46079 2.47847 2.48401 2.49186 2.51399 2.53252 2.55271 2.55582 2.58406 2.60799 2.64058 2.66705 2.66770 2.67654 2.69731 2.70116 2.70461 2.72393 2.72769 2.73500 2.74061 2.74629 2.75883 2.76641 2.77816 2.77978 2.78746 2.79158 2.79897 2.81569 2.82571 2.83156 2.87442 2.87790 2.88162 2.88577 2.89761 2.89942 2.90852 2.91899 2.92226 2.94168 2.94835 2.96494 2.97582 2.99867 3.01770 3.03364 3.04536 3.07096 3.08463 3.10222 3.11553 3.12427 3.14700 3.15522 3.16584 3.17841 3.18860 3.19703 3.20906 3.21612 3.23296 3.24570 3.25240 3.25568 3.26304 3.27632 3.28674 3.29672 3.30264 3.31091 3.32098 3.33478 3.33724 3.34315 3.35472 3.35553 3.35942 3.36441 3.38352 3.39070 3.40035 3.41003 3.41214 3.42847 3.43559 3.43703 3.44681 3.47036 3.48007 3.48792 3.49225 3.50211 3.50556 3.51232 3.51587 3.52745 3.53521 3.54138 3.55445 3.56357 3.56957 3.57435 3.57839 3.59017 3.59407 3.60140 3.60599 3.61100 3.62344 3.62445 3.62713 3.63323 3.63701 3.65291 3.65864 3.66374 3.66639 3.67484 3.67651 3.68444 3.69174 3.69453 3.70244 3.71528 3.71873 3.72763 3.73466 3.74748 3.76592 3.76883 3.78068 3.79599 3.79959 3.80790 3.82398 3.83099 3.83446 3.85239 3.85341 3.86733 3.88779 3.89218 3.90055 3.91299 3.92820 3.94818 3.95811 3.96954 3.97404 3.98702 4.00016 4.00655 4.01460 4.03297 4.04755 4.08459 4.09433 4.11229 4.12664 4.14890 4.15728 4.20257 4.20577 4.21788 4.23178 4.23818 4.24245 4.25641 4.28251 4.29747 4.31118 4.32973 4.33895 4.37497 4.41555 4.42209 4.46249 4.48109 4.51391 4.53995 4.56471 4.58684 4.61555 4.65393 4.67162 4.70148 4.83406 4.84034 4.88882 4.97768 5.26049 5.27001 5.30441 5.45201 5.50882 5.58848 5.94433 5.98104 7.06035 7.08914 7.13322 7.14075 7.20397 7.29779 7.39477 7.42109 7.60640 7.61125 23.77324 23.80907 23.94576 23.95951 24.05613 24.09331 24.10260 24.10834 24.12084 24.13206 24.14320 24.15245 24.16058 24.21660 24.22209 24.23979 24.28980 24.29109 24.45375 50.18921 50.23089 1-A. 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 C C C C C C H H H H C C O C H H H C H H H H C C C C H C C H H H O C H C H H H C H H H -0.338730 -0.596526 0.898915 0.283434 -0.479544 -0.147980 0.121339 0.130067 0.126005 0.125504 0.083914 0.546390 -0.384842 -0.722579 0.177495 0.184379 0.173892 -0.698865 0.180632 0.170943 0.190180 0.129694 0.686619 -0.359045 0.050327 -0.511779 0.148007 -0.324114 -0.082411 0.124555 0.138367 0.125329 -0.311082 0.275497 0.140470 -0.678599 0.174289 0.173671 0.165473 -0.583521 0.162310 0.165887 0.166031 -0.00000 -2.1819 -0.5523 -1.7137 2.8289 -119.4435 -120.5203 -123.8561 1.9150 1.5124 1.0967 1.8298 0.7530 -2.5828 1.9150 1.5124 1.0967 -12.6285 4.5757 -9.6913 -22.7325 8.7886 -18.1581 -3.3152 -11.6206 12.0659 -14.2648 -4479.6311 -1866.0619 -1417.3708 39.6986 -5.8682 -26.2282 30.2220 9.9551 -33.7869 -1125.3369 -1035.5106 -589.2171 8.5108 20.2561 38.5891 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-EXP-1-22 MORROWE 2025-06-07T00:00:00.000 0 NMR incorrect structure lowlevel theory 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-887.7656206 RMSD=2.715e-09 Dipole=0.858434,-0.2172922,0.6742328 Quadrupole=1.3604095,0.5598511,-1.9202606,-1.4237426,1.124448,-0.8153651 PG=C01[X(C19H22O2)] 0 -3.251357 0.454565 2.388643 0 -1.933561 0.203952 1.980744 0 -1.68642 -0.130823 0.652366 0 -2.748927 -0.212425 -0.250969 0 -4.066835 0.03844 0.126532 0 -4.301508 0.375344 1.465035 0 -3.458162 0.712901 3.422634 0 -1.11546 0.280942 2.69235 0 -4.873647 -0.031186 -0.595434 0 -5.318705 0.573561 1.790952 0 -0.39439 -0.420102 -0.085559 0 -0.955022 -0.997215 -1.455313 0 -2.357697 -0.545684 -1.512981 0 -0.98233 -2.52817 -1.40537 0 0.038668 -2.92396 -1.399493 0 -1.497448 -2.879865 -0.505372 0 -1.506476 -2.925273 -2.279751 0 -0.278013 -0.494959 -2.722828 0 0.772405 -0.800321 -2.738789 0 -0.778046 -0.921411 -3.597874 0 -0.324219 0.593755 -2.793992 0 0.158361 -1.227653 0.398849 0 0.538057 0.778876 -0.207553 0 0.040602 2.085977 -0.320857 0 1.934567 0.60027 -0.269557 0 0.888348 3.178611 -0.508566 0 -1.03207 2.245224 -0.26441 0 2.788101 1.690476 -0.474312 0 2.26833 2.979854 -0.59354 0 0.47115 4.177417 -0.596192 0 3.85481 1.509052 -0.554248 0 2.937066 3.820573 -0.754153 0 2.474286 -0.675041 -0.218362 0 2.820851 -1.200973 1.09222 0 1.976628 -1.004703 1.769772 0 4.075897 -0.539591 1.659785 0 4.931173 -0.706331 0.995871 0 3.939329 0.536836 1.792353 0 4.310388 -0.970605 2.639377 0 2.989507 -2.703572 0.90501 0 2.07289 -3.154549 0.514283 0 3.801221 -2.908288 0.199026 0 3.232037 -3.181521 1.859527