Gaussian 16 24-Mar-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 42 42 69 69 630 (5D, 7F) 6-311+G(2d,p) 120 C1[X(C15H24O3)] RmPW1PW91 6-311+G(2d,p) SP # nmr=giao mpw1pw91 6-311+g(2d,p) scrf=(iefpcm,solvent=methanol) 228.1587 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;12;14;15;16;18;26;32;39;21;35;37;8;9;10;11;13;17;19;20;22;23;24;25;27;28;29;30;31;33;34;36;38;40;41;42/rA:42nC0C0C0C0C0C0C0H0H0H0H0C0H0C0C0C0H0C0H0H0O0H0H0H0H0C0H0H0H0H0H0C0H0H0O0H0O0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2136,1.5578,1.3099;-.0319,.0235,1.5424;-.6715,-.8403,.4068;-.7494,1.9616,-.1002;-2.2106,-.682,.198;-2.2581,1.8341,-.0378;-2.8769,.6634,.1129;-.8955,1.9757,2.057;.7496,2.0513,1.4786;-.4133,-.2518,2.5322;-2.6811,-1.2064,1.0421;-.2124,1.0277,-1.24;-1.0152,.8934,-1.9702;.2457,-.3733,-.7681;1.7057,-.4209,-.1538;1.4705,-.3225,1.3892;1.7263,-1.2598,1.8902;-.4952,-2.3545,.7564;-1.2261,-2.6066,1.5399;.4862,-2.5654,1.1714;-.639,-3.2399,-.3569;-1.4253,-2.9316,-.8437;2.1067,.4412,1.8447;.1871,-1.0577,-1.6179;.5911,1.5298,-1.7841;-.379,3.4248,-.3947;-.7946,3.7445,-1.3575;-.7711,4.0924,.3817;.7072,3.5563,-.4352;-3.9642,.6279,.1771;-2.8462,2.7505,-.0786;2.5947,.752,-.6257;2.6653,.7561,-1.7227;2.1825,1.7112,-.3105;3.9114,.7259,-.0532;4.3963,-.0283,-.4136;-2.5334,-1.4415,-1.0169;-3.4948,-1.5351,-1.0767;2.4176,-1.728,-.5689;3.3174,-1.8991,.0329;1.7738,-2.6004,-.4539;2.7125,-1.6846,-1.6252; g16 Output=conformer4.log mem=8GB nprocshared=4 # nmr=giao mpw1pw91 6-311+g(2d,p) scrf=(iefpcm,solvent=methanol) 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=3,74=-7/1,2,3,8 4//1 5/5=2,38=5,53=3/2 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 Title 666 A 630 A 948 666 1554.8440424993 42 1.00e+00 60 F 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 0 228.1587 AuxInfo=1/0/N:1;2;3;4;5;6;7;12;14;15;16;18;26;32;39;21;35;37;8;9;10;11;13;17;19;20;22;23;24;25;27;28;29;30;31;33;34;36;38;40;41;42/rA:42nC0C0C0C0C0C0C0H0H0H0H0C0H0C0C0C0H0C0H0H0O0H0H0H0H0C0H0H0H0H0H0C0H0H0O0H0O0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2136,1.5578,1.3099;-.0319,.0235,1.5424;-.6715,-.8403,.4068;-.7495,1.9616,-.1002;-2.2106,-.682,.198;-2.2581,1.8341,-.0378;-2.8769,.6634,.1129;-.8955,1.9757,2.057;.7496,2.0513,1.4786;-.4133,-.2518,2.5321;-2.6811,-1.2064,1.0421;-.2124,1.0277,-1.24;-1.0152,.8934,-1.9702;.2457,-.3733,-.7681;1.7057,-.4209,-.1538;1.4705,-.3225,1.3892;1.7263,-1.2598,1.8902;-.4952,-2.3545,.7565;-1.2261,-2.6066,1.5399;.4862,-2.5654,1.1714;-.6389,-3.2399,-.3569;-1.4253,-2.9316,-.8437;2.1067,.4412,1.8447;.1871,-1.0577,-1.6179;.5911,1.5298,-1.7841;-.379,3.4248,-.3947;-.7946,3.7445,-1.3575;-.7711,4.0924,.3817;.7072,3.5563,-.4352;-3.9642,.6279,.1771;-2.8463,2.7505,-.0786;2.5947,.752,-.6257;2.6653,.7562,-1.7227;2.1825,1.7112,-.3105;3.9115,.7259,-.0532;4.3963,-.0282,-.4136;-2.5334,-1.4415,-1.0169;-3.4948,-1.5351,-1.0767;2.4176,-1.7279,-.569;3.3174,-1.8991,.0329;1.7738,-2.6004,-.4539;2.7124,-1.6846,-1.6252; 0.000000 1.562410 0.000000 2.603110 1.563567 0.000000 1.561606 2.639911 2.848474 0.000000 3.200169 2.655532 1.561315 3.035245 0.000000 2.464285 3.275849 3.141242 1.515333 2.527549 0.000000 3.053829 3.247598 2.685428 2.501375 1.503760 1.332701 0.000000 1.094395 2.195844 3.271595 2.162189 3.499832 2.503033 3.070453 0.000000 1.095363 2.174142 3.395547 2.178940 4.227759 3.375364 4.116188 1.745439 0.000000 2.192828 1.095889 2.220396 3.455661 2.977169 3.789341 3.572073 2.328130 2.786916 0.000000 3.714986 2.963309 2.139228 3.882349 1.099459 3.254209 2.097158 3.787409 4.751125 2.876511 0.000000 2.604467 2.963521 2.532171 1.568414 2.997326 2.506122 3.010468 3.497971 3.060090 3.988315 4.036554 0.000000 3.441361 3.749856 2.962039 2.169907 2.934622 2.482664 2.803230 4.171793 4.043430 4.684513 4.032147 1.093480 0.000000 2.873774 2.360699 1.561954 2.624585 2.657539 3.416898 3.406171 3.847299 3.343744 3.367630 3.540802 1.547661 2.153934 0.000000 3.121196 2.468559 2.478091 3.421589 3.940757 4.561843 4.716704 4.171079 3.113066 3.425374 4.614214 2.637660 3.525611 1.584651 0.000000 2.525504 1.549290 2.412704 3.516219 3.885704 4.537601 4.636897 3.365352 2.482527 2.204510 4.258772 3.401159 4.352313 2.481282 1.563978 0.000000 3.469748 2.204377 2.850617 4.524253 4.324014 5.400494 5.295986 4.167768 3.476658 2.450738 4.488589 4.334680 5.201440 3.169370 2.209578 1.093134 0.000000 3.961294 2.547011 1.564036 4.407662 2.460042 4.613347 3.898010 4.538989 4.634928 2.753362 2.485485 3.937639 4.272453 2.607404 3.067778 2.897108 2.723796 0.000000 4.291918 2.888557 2.170621 4.877097 2.544443 4.824337 3.931247 4.623262 5.060022 2.681464 2.079745 4.686543 4.961386 3.532853 4.030046 3.537125 3.263965 1.100693 0.000000 4.184495 2.666194 2.213829 4.861899 3.430440 5.324412 4.780857 4.828584 4.634455 2.830793 3.448976 4.383304 4.907898 2.936853 2.800377 2.458998 1.938843 1.086249 1.752010 0.000000 5.096818 3.824366 2.518439 5.209051 3.053061 5.335639 4.523859 5.752889 5.770156 4.162492 3.203533 4.378826 4.452927 3.028075 3.672218 4.001231 3.816423 1.429774 2.084169 2.014170 0.000000 5.124599 4.045718 2.550637 4.995364 2.600556 4.904604 3.993339 5.725121 5.912146 4.427408 2.847731 4.159854 4.008504 3.056659 4.072180 4.492101 4.494691 1.938737 2.413906 2.801593 0.974861 0.000000 2.629926 2.199834 3.380497 3.775136 4.755216 4.953307 5.280569 3.378256 2.137335 2.702416 5.126525 3.903496 4.950125 3.309587 2.213187 1.093379 1.743599 3.971143 4.526518 3.481204 5.092756 5.574798 0.000000 3.946400 3.347313 2.209942 3.506740 3.031185 4.103471 3.917456 4.886619 4.423949 4.270031 3.914637 2.156689 2.318749 1.092725 2.203457 3.351207 3.836306 2.790154 3.790537 3.184835 2.652255 2.590525 4.233363 0.000000 3.197114 3.704377 3.465715 2.195257 4.082943 3.355605 4.046768 4.142837 3.307960 4.776308 5.116774 1.092563 1.737729 2.184767 2.775892 3.778170 4.750938 4.766785 5.609020 5.051425 5.128335 4.985414 4.080492 2.624117 0.000000 2.533519 3.929541 4.349557 1.537792 4.535624 2.487750 3.758000 2.894408 2.582499 4.699485 5.367708 2.547225 3.048701 3.867177 4.381024 4.543695 5.621253 5.893961 6.390479 6.251699 6.669867 6.457583 4.482746 4.680760 2.542131 0.000000 3.497750 4.778756 4.914046 2.182067 4.900848 2.744615 3.998866 3.846766 3.646210 5.589743 5.816205 2.780986 2.924475 4.287873 5.005124 5.405164 6.476560 6.461892 6.994115 6.917432 7.057419 6.725491 5.439049 4.908448 2.647099 1.096329 0.000000 2.756213 4.295308 4.933782 2.184707 4.990108 2.736317 4.032985 2.702375 2.771591 4.860578 5.671185 3.512072 3.977977 4.722142 5.176058 5.052874 6.095830 6.463708 6.813662 6.821394 7.370635 7.160102 4.873726 5.607188 3.621214 1.096475 1.773769 0.000000 2.808452 4.115536 4.683983 2.185666 5.184405 3.452132 4.638460 3.358280 2.435020 4.956067 6.028824 2.808453 3.523340 3.970603 4.110315 4.353901 5.444362 6.148465 6.754297 6.332897 6.928711 6.841641 4.106121 4.791534 2.437208 1.094868 1.772474 1.771992 0.000000 4.026782 4.206242 3.612585 3.491478 2.188934 2.100427 1.089782 3.842885 5.093144 4.350779 2.399919 4.030440 3.657587 4.429418 5.775609 5.648768 6.235448 4.611360 4.451632 5.567119 5.128643 4.489852 6.298521 4.826719 5.040884 4.582949 4.702563 4.716025 5.547318 0.000000 3.206431 4.240820 4.226005 2.240396 3.501798 1.089680 2.096085 2.994427 3.980423 4.663603 4.115901 3.354762 3.221737 4.449053 5.548333 5.498376 6.392757 5.682063 5.826094 6.397428 6.390220 5.906889 5.793376 5.106229 4.026696 2.577226 2.613941 2.513759 3.661101 2.412587 0.000000 3.504677 3.482833 3.777436 3.594825 5.081928 5.006635 5.521953 4.569014 3.085597 4.475233 5.869474 2.886694 3.854736 2.608476 1.545553 2.545269 3.336343 4.594359 5.528876 4.322075 5.144304 5.456821 2.537262 3.171125 2.441605 4.004981 4.580202 4.847858 3.385733 6.609038 5.822150 0.000000 4.257662 4.297925 4.268143 3.968138 5.434333 5.314189 5.839010 5.334106 3.949155 5.347663 6.330829 2.930454 3.691345 2.835674 2.183520 3.503610 4.242520 5.080468 6.090620 4.914981 5.362068 5.577205 3.624602 3.072855 2.214629 4.260575 4.586343 5.231396 3.651386 6.897539 6.087493 1.099285 0.000000 2.896661 3.344362 3.894792 2.950116 5.028454 4.450661 5.184072 3.892166 2.317274 4.321127 5.830628 2.658288 3.694382 2.881927 2.190400 2.744451 3.725318 4.983801 5.803951 4.833490 5.698774 5.903916 2.502698 3.654834 2.176485 3.082933 3.754168 3.856525 2.365679 6.260449 5.140247 1.090582 1.771877 0.000000 4.423401 4.311524 4.864943 4.822154 6.286918 6.268320 6.790689 5.396447 3.755067 5.132605 6.956668 4.301795 5.289115 3.893190 2.488141 3.022965 3.534807 5.437226 6.327588 4.905593 6.043706 6.517953 2.634478 4.415947 3.829771 5.080157 5.741088 5.783448 4.292321 7.879657 7.054510 1.436061 2.083533 2.006550 0.000000 5.170815 4.841189 5.197520 5.525961 6.667279 6.920283 7.324944 6.174340 4.604718 5.644418 7.320929 4.799730 5.705818 4.179909 2.731462 3.449220 3.735363 5.541401 6.486537 4.923198 5.972553 6.519609 3.250035 4.497471 4.334194 5.892920 6.486133 6.656851 5.143790 8.406984 7.764522 1.974683 2.307672 2.817285 0.966297 0.000000 4.448729 3.866969 2.419731 3.950192 1.468662 3.429814 2.413498 4.879422 5.404204 4.301816 2.077577 3.396152 2.943730 2.987749 4.444828 4.803387 5.160398 2.851769 3.098987 3.894899 2.694246 1.865073 5.767446 2.812455 4.379453 5.358098 5.480291 5.973770 5.984824 2.784814 4.307088 5.591239 5.688090 5.716475 6.867523 7.098017 0.000000 5.101843 4.613123 3.264204 4.551721 2.000507 3.736373 2.575026 5.376155 6.116189 4.915957 2.293390 4.167644 3.583948 3.928987 5.398020 5.674994 6.011582 3.609652 3.625187 4.686636 3.403002 2.507473 6.619465 3.752000 5.156431 5.896996 5.936689 6.419922 6.632629 2.543883 4.447899 6.520481 6.604106 6.584652 7.811089 8.061007 0.967803 0.000000 4.609746 3.677666 3.358897 4.884966 4.806536 5.901903 5.849395 5.620433 4.610615 4.450809 5.372513 3.867877 4.540825 2.567433 1.545118 2.589730 2.597023 3.260942 4.300670 2.731374 3.416641 4.036362 3.260006 2.554338 3.927544 5.865289 6.394352 6.704322 5.555779 6.843569 6.928573 2.486883 2.750137 3.456835 2.918760 2.613092 4.979493 5.937320 0.000000 5.103856 4.146427 4.143918 5.609130 5.662871 6.710312 6.703936 6.071224 4.928464 4.783107 6.122122 4.758745 5.530104 3.522068 2.194870 2.781444 2.527837 3.907334 4.838937 3.123449 4.195561 4.932357 3.197748 3.637588 4.742536 6.495352 7.119839 7.261927 6.065773 7.709033 7.721537 2.825628 3.249260 3.800005 2.692768 2.205280 5.961879 6.911629 1.095996 0.000000 4.934783 3.759097 3.133411 5.225356 4.470048 6.007872 5.709934 5.862681 5.140299 4.383611 4.901778 4.210219 4.720654 2.719161 2.201095 2.945851 2.700844 2.583419 3.602066 2.073859 2.497963 3.239760 3.827007 2.500497 4.497428 6.398512 6.904434 7.208943 6.248469 6.614055 7.079439 3.455702 3.697439 4.333303 3.974255 3.673541 4.495830 5.411228 1.090357 1.763974 0.000000 5.262118 4.525733 4.036387 5.254062 5.344718 6.293427 6.306748 6.322454 5.238644 5.395036 6.035982 4.007395 4.545384 2.922096 2.185223 3.533314 3.675714 4.050938 5.136144 3.681424 3.906324 4.391677 4.114124 2.601989 3.854553 6.097238 6.468850 7.038181 5.736196 7.292047 7.277440 2.636206 2.443130 3.679736 3.117574 2.654533 5.286627 6.233253 1.097466 1.777975 1.758295 0.000000 C15H24O3 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 0 228.1587 AuxInfo=1/0/N:1;2;3;4;5;6;7;12;14;15;16;18;26;32;39;21;35;37;8;9;10;11;13;17;19;20;22;23;24;25;27;28;29;30;31;33;34;36;38;40;41;42/rA:42nC0C0C0C0C0C0C0H0H0H0H0C0H0C0C0C0H0C0H0H0O0H0H0H0H0C0H0H0H0H0H0C0H0H0O0H0O0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2136,1.5578,1.3099;-.0319,.0235,1.5424;-.6715,-.8403,.4068;-.7495,1.9616,-.1002;-2.2106,-.682,.198;-2.2581,1.8341,-.0378;-2.8769,.6634,.1129;-.8955,1.9757,2.057;.7496,2.0513,1.4786;-.4133,-.2518,2.5321;-2.6811,-1.2064,1.0421;-.2124,1.0277,-1.24;-1.0152,.8934,-1.9702;.2457,-.3733,-.7681;1.7057,-.4209,-.1538;1.4705,-.3225,1.3892;1.7263,-1.2598,1.8902;-.4952,-2.3545,.7565;-1.2261,-2.6066,1.5399;.4862,-2.5654,1.1714;-.6389,-3.2399,-.3569;-1.4253,-2.9316,-.8437;2.1067,.4412,1.8447;.1871,-1.0577,-1.6179;.5911,1.5298,-1.7841;-.379,3.4248,-.3947;-.7946,3.7445,-1.3575;-.7711,4.0924,.3817;.7072,3.5563,-.4352;-3.9642,.6279,.1771;-2.8463,2.7505,-.0786;2.5947,.752,-.6257;2.6653,.7562,-1.7227;2.1825,1.7112,-.3105;3.9115,.7259,-.0532;4.3963,-.0282,-.4136;-2.5334,-1.4415,-1.0169;-3.4948,-1.5351,-1.0767;2.4176,-1.7279,-.569;3.3174,-1.8991,.0329;1.7738,-2.6004,-.4539;2.7124,-1.6846,-1.6252; 0.5602491 0.4601763 0.3086867 14 -811.733782973 PT7031.100S 2026-03-24T21:33:24.000 -19.23310 -19.22101 -19.20707 -10.29794 -10.27607 -10.27332 -10.25566 -10.25277 -10.24758 -10.24321 -10.23906 -10.23656 -10.23204 -10.22982 -10.22666 -10.22313 -10.22116 -10.21776 -1.06323 -1.05082 -1.03668 -0.90020 -0.84624 -0.80646 -0.78741 -0.77002 -0.73031 -0.70529 -0.70074 -0.68575 -0.65814 -0.62962 -0.62466 -0.57127 -0.56024 -0.54012 -0.52865 -0.51281 -0.51072 -0.49994 -0.48463 -0.47414 -0.46532 -0.45643 -0.45126 -0.43639 -0.42819 -0.42687 -0.41907 -0.41381 -0.40768 -0.39728 -0.39269 -0.39112 -0.38521 -0.37005 -0.36162 -0.35216 -0.34613 -0.33803 -0.33203 -0.32583 -0.31174 -0.31103 -0.30499 -0.29575 -0.28641 -0.28179 -0.26443 -0.00688 0.00456 0.00916 0.01577 0.01909 0.02805 0.03330 0.03423 0.03947 0.04110 0.05523 0.05833 0.06058 0.06463 0.06905 0.07107 0.07235 0.08220 0.08615 0.09364 0.09673 0.10219 0.10417 0.10683 0.11177 0.11538 0.11914 0.12473 0.12977 0.13316 0.13816 0.14331 0.14549 0.14811 0.15162 0.15265 0.15628 0.16124 0.16309 0.16506 0.16833 0.17180 0.17761 0.17935 0.18079 0.18481 0.18785 0.18951 0.19161 0.19726 0.19917 0.20233 0.20345 0.20821 0.21301 0.21667 0.21946 0.22252 0.22556 0.22710 0.22970 0.23193 0.23388 0.23888 0.24172 0.24317 0.24716 0.24963 0.25420 0.25710 0.26071 0.26394 0.26698 0.27182 0.27267 0.27433 0.27646 0.27957 0.28347 0.28891 0.28981 0.29772 0.30078 0.30468 0.30852 0.31604 0.31738 0.32205 0.32551 0.33047 0.33217 0.33447 0.33994 0.34419 0.34889 0.35454 0.36141 0.36652 0.37115 0.38117 0.38489 0.38829 0.39078 0.39439 0.40010 0.41085 0.41273 0.41732 0.42388 0.42593 0.43531 0.44983 0.45040 0.45791 0.46095 0.47281 0.47515 0.48987 0.49532 0.49881 0.51385 0.51805 0.52044 0.52507 0.53222 0.54370 0.54617 0.55298 0.55971 0.56950 0.57310 0.57805 0.58198 0.58626 0.59154 0.59905 0.60450 0.60853 0.61210 0.61789 0.62005 0.63444 0.63886 0.64131 0.64500 0.64797 0.65851 0.65974 0.66194 0.66330 0.66735 0.67568 0.68127 0.68695 0.68764 0.69299 0.69805 0.70104 0.70481 0.70540 0.70864 0.71324 0.71870 0.72068 0.72971 0.73472 0.74218 0.74656 0.75043 0.76308 0.76604 0.77697 0.77981 0.78193 0.78970 0.79685 0.79929 0.80219 0.80556 0.81226 0.82689 0.83468 0.84480 0.85624 0.86739 0.88405 0.88748 0.90257 0.91518 0.92164 0.92851 0.94510 0.95255 0.95864 0.97022 0.97706 0.99351 1.00458 1.02750 1.03029 1.04002 1.04698 1.05327 1.06398 1.07311 1.08785 1.09116 1.10544 1.10984 1.11233 1.11728 1.12884 1.13596 1.13952 1.15345 1.16729 1.17596 1.18044 1.18574 1.19487 1.20069 1.20684 1.20985 1.22211 1.22268 1.23615 1.24345 1.25630 1.25946 1.26530 1.27517 1.28335 1.29099 1.29358 1.30245 1.30883 1.31578 1.32787 1.33856 1.34748 1.34964 1.35667 1.36179 1.37508 1.37714 1.38180 1.38819 1.39648 1.40172 1.41233 1.41819 1.42639 1.43144 1.43980 1.45098 1.45849 1.46378 1.47114 1.47409 1.47756 1.48757 1.49709 1.50874 1.51422 1.51761 1.52077 1.52998 1.54049 1.55476 1.55860 1.56156 1.56833 1.59128 1.59697 1.60008 1.61537 1.61788 1.62646 1.64569 1.66639 1.66705 1.67605 1.68295 1.70804 1.71828 1.72568 1.74062 1.75418 1.75877 1.77305 1.79176 1.79731 1.80014 1.81390 1.81682 1.83279 1.83507 1.85526 1.86341 1.88207 1.89668 1.90253 1.91391 1.92252 1.93230 1.93849 1.96441 1.96781 1.97576 2.00384 2.01935 2.02949 2.03902 2.05166 2.05907 2.07945 2.08384 2.09775 2.11895 2.13777 2.15216 2.16171 2.18055 2.18839 2.20037 2.21104 2.23222 2.24690 2.25849 2.27221 2.28774 2.29654 2.30164 2.30780 2.31823 2.31945 2.32638 2.33734 2.34379 2.35297 2.36510 2.38013 2.38761 2.39562 2.40568 2.41380 2.41732 2.42911 2.43516 2.43664 2.44801 2.45183 2.46556 2.47259 2.48143 2.49077 2.49539 2.50953 2.51906 2.53786 2.54201 2.55031 2.55998 2.58484 2.60683 2.61933 2.62161 2.63503 2.67374 2.70432 2.72239 2.73589 2.76893 2.78261 2.80164 2.81791 2.83270 2.84253 2.85433 2.86669 2.88631 2.89640 2.92389 2.94275 2.95694 2.96186 2.96771 2.99088 2.99650 3.00644 3.01451 3.02456 3.03961 3.05090 3.06430 3.07877 3.08515 3.09339 3.10646 3.11498 3.15053 3.16013 3.16771 3.18064 3.20999 3.22485 3.23756 3.25250 3.26406 3.29000 3.30377 3.32876 3.33020 3.35358 3.35712 3.37920 3.39559 3.40179 3.41091 3.41868 3.43260 3.44846 3.46223 3.47796 3.49525 3.49959 3.51510 3.53033 3.54923 3.55397 3.56502 3.57839 3.58469 3.60060 3.60916 3.61611 3.62409 3.63487 3.63854 3.64437 3.65489 3.66023 3.67762 3.68520 3.69309 3.69604 3.70468 3.70997 3.72869 3.73825 3.74821 3.75665 3.77392 3.77849 3.79019 3.80087 3.80657 3.82288 3.83295 3.83397 3.85068 3.85301 3.85647 3.86844 3.88467 3.89275 3.89349 3.90923 3.92043 3.95108 3.95300 3.96949 3.97371 3.98524 3.99374 4.00634 4.01518 4.02356 4.04371 4.06113 4.06660 4.09315 4.10932 4.11243 4.13129 4.15650 4.16172 4.17492 4.20150 4.21402 4.22322 4.25353 4.26549 4.27446 4.28386 4.29197 4.30950 4.32095 4.34960 4.35999 4.38918 4.40362 4.41901 4.43847 4.45135 4.47580 4.48690 4.50141 4.52836 4.54509 4.58971 4.60346 4.62021 4.65420 4.68383 4.72608 4.76148 5.02004 5.18394 5.21925 5.22862 5.47317 5.50424 5.55103 5.81682 5.83969 5.84852 6.94115 6.94281 6.99885 7.02876 7.05200 7.08185 7.11051 7.13782 7.14370 7.22561 7.24737 7.26304 7.40043 7.42287 7.45279 23.92361 23.93817 23.96111 24.02428 24.06865 24.09084 24.11273 24.15293 24.16563 24.19188 24.20366 24.22190 24.27790 24.30421 24.40224 50.11726 50.14711 50.16485 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 C C C C C C C H H H H C H C C C H C H H O H H H H C H H H H H C H H O H O H C H H H -0.646838 0.114036 0.124953 0.504952 0.044979 -0.606291 0.362742 0.155333 0.147303 0.106076 0.151964 -0.837350 0.162238 -0.077191 0.719596 -0.896044 0.155789 -0.207632 0.151855 0.163832 -0.408015 0.293064 0.174363 0.116161 0.155762 -0.558747 0.186092 0.189105 0.174036 0.128029 0.128374 -0.317438 0.163655 0.145731 -0.444197 0.299035 -0.459678 0.316210 -0.619376 0.175327 0.191101 0.177101 -0.00000 -3.2039 1.6423 0.4391 3.6269 -101.9124 -121.7942 -110.1028 -3.9682 -4.6560 -3.1432 9.3574 -10.5244 1.1670 -3.9682 -4.6560 -3.1432 -68.7977 45.6903 -5.0654 -11.8723 -55.8280 -24.2923 4.4077 -8.9607 5.9214 -3.1754 -2252.6875 -2304.8361 -657.8564 -31.0657 -26.3355 6.4956 -9.4490 -1.9412 7.6113 -741.7202 -518.7451 -449.4520 16.7060 16.9347 21.8403 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-1-29 ASR04 2026-03-24T00:00:00.000 0 Title 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-811.733783 RMSD=2.914e-09 Dipole=-1.2604947,0.6461411,0.1727622 Quadrupole=6.957009,-7.8246245,0.8676155,-2.9502879,-3.4616452,-2.3368784 PG=C01 [X(C15H24O3)] 0 -0.21363 1.55781 1.309936 0 -0.031898 0.023509 1.542356 0 -0.671457 -0.840285 0.406765 0 -0.749453 1.961629 -0.100184 0 -2.210637 -0.68199 0.198028 0 -2.25812 1.834084 -0.037815 0 -2.876918 0.663418 0.112926 0 -0.895485 1.975705 2.057022 0 0.749592 2.051341 1.478612 0 -0.413306 -0.251838 2.532146 0 -2.68108 -1.206439 1.042094 0 -0.212371 1.027675 -1.240006 0 -1.015211 0.893423 -1.970159 0 0.245733 -0.3733 -0.768134 0 1.70569 -0.420946 -0.153826 0 1.470468 -0.322535 1.389227 0 1.72633 -1.259809 1.890219 0 -0.495219 -2.354506 0.756454 0 -1.226093 -2.606634 1.539895 0 0.486236 -2.565417 1.171424 0 -0.638949 -3.239917 -0.356938 0 -1.425306 -2.931635 -0.843722 0 2.106651 0.441197 1.844708 0 0.187104 -1.057725 -1.617941 0 0.591071 1.52978 -1.784124 0 -0.378963 3.424774 -0.394713 0 -0.794645 3.744482 -1.357486 0 -0.771059 4.092428 0.381661 0 0.707221 3.556313 -0.435177 0 -3.96423 0.627936 0.177106 0 -2.846253 2.750512 -0.078574 0 2.594695 0.751972 -0.625703 0 2.665272 0.756151 -1.722712 0 2.18248 1.711184 -0.31049 0 3.911451 0.725937 -0.053211 0 4.396263 -0.028249 -0.413615 0 -2.533436 -1.441477 -1.016858 0 -3.494833 -1.535143 -1.076726 0 2.417591 -1.727948 -0.568954 0 3.31743 -1.899082 0.032885 0 1.77382 -2.600421 -0.453936 0 2.712446 -1.684576 -1.625179