Gaussian 16 1-Oct-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:3.7948,1.0595,-1.72;2.4188,1.0027,-1.4516;1.9456,.0779,-.5259;2.842,-.7831,.1112;4.2122,-.7481,-.1363;4.6765,.1903,-1.0667;4.1762,1.7804,-2.4367;1.7322,1.6752,-1.9585;4.8859,-1.4267,.3763;5.7404,.2436,-1.2801;.5392,-.2927,-.0952;.8258,-1.2566,1.1321;2.2378,-1.6545,.9673;.0024,-2.5388,1.0836;-1.0606,-2.3084,1.1945;.1465,-3.0528,.1285;.3043,-3.215,1.8896;.7261,-.5776,2.4988;1.357,.3144,2.5456;-.3035,-.2788,2.7157;1.0609,-1.2753,3.2721;.0929,-.9096,-.8837;-.4173,.8602,.1607;.0288,2.0959,.642;-1.8006,.7119,-.1021;-.8451,3.161,.8755;1.0904,2.2278,.8264;-2.6837,1.7769,.1261;-2.2035,2.9954,.614;-.4648,4.1058,1.2512;-3.7437,1.669,-.0667;-2.9013,3.8098,.7865;-2.1885,-.5107,-.5865;-3.547,-.7523,-1.0116;-3.9296,.1571,-1.4923;-4.4252,-1.13,.1825;-5.459,-1.2878,-.1434;-4.0634,-2.0583,.6368;-4.4247,-.3516,.9501;-3.4691,-1.8636,-2.0532;-2.8408,-1.5609,-2.8957;-3.0451,-2.7723,-1.6138;-4.4696,-2.0973,-2.4312; g16 Output=5_memb_NMR_SP_Opt26.log nprocshared=16 mem=32GB #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 5-memb USE G INSTEAD OF E 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 1695.9718898104 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= 1.91D-06 NBF= 699 NBsUse= 694 1.00D-06 EigRej= 9.30D-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:3.7948,1.0595,-1.72;2.4188,1.0027,-1.4516;1.9456,.0779,-.5259;2.842,-.7831,.1112;4.2122,-.7481,-.1363;4.6765,.1903,-1.0667;4.1762,1.7804,-2.4367;1.7321,1.6752,-1.9585;4.8859,-1.4267,.3763;5.7404,.2436,-1.2801;.5391,-.2927,-.0952;.8258,-1.2566,1.1321;2.2378,-1.6545,.9673;.0024,-2.5388,1.0836;-1.0606,-2.3084,1.1945;.1465,-3.0528,.1285;.3043,-3.215,1.8896;.7261,-.5775,2.4988;1.357,.3144,2.5456;-.3035,-.2788,2.7157;1.0609,-1.2753,3.2721;.0929,-.9096,-.8837;-.4173,.8602,.1607;.0288,2.0959,.642;-1.8006,.7119,-.1021;-.8451,3.161,.8755;1.0904,2.2278,.8264;-2.6836,1.7769,.1261;-2.2035,2.9953,.614;-.4648,4.1058,1.2512;-3.7437,1.669,-.0667;-2.9013,3.8098,.7866;-2.1884,-.5107,-.5865;-3.547,-.7523,-1.0116;-3.9296,.1571,-1.4923;-4.4252,-1.13,.1825;-5.459,-1.2878,-.1434;-4.0634,-2.0583,.6367;-4.4247,-.3516,.9501;-3.469,-1.8636,-2.0532;-2.8408,-1.5609,-2.8957;-3.0451,-2.7723,-1.6138;-4.4696,-2.0973,-2.4312; 0.000000 1.403014 0.000000 2.410195 1.391486 0.000000 2.767002 2.410492 1.396674 0.000000 2.439206 2.830432 2.443667 1.392818 0.000000 1.399913 2.430071 2.786260 2.387593 1.400676 0.000000 1.085725 2.159523 3.394914 3.852706 3.418511 2.157644 0.000000 2.165742 1.086659 2.156286 3.399839 3.917088 3.416091 2.492620 0.000000 3.430184 3.915285 3.423900 2.159177 1.084959 2.177347 4.324560 5.001942 0.000000 2.155159 3.411526 3.872626 3.375046 2.151127 1.086398 2.479113 4.309991 2.502783 0.000000 3.881672 2.655368 1.516849 2.363522 3.701405 4.277273 4.796690 2.961038 4.516927 5.361434 0.000000 4.723735 3.783867 2.404909 2.309018 3.651751 4.664409 5.760624 4.355326 4.133389 5.676564 1.586680 0.000000 4.124507 3.597834 2.305640 1.362823 2.436776 3.672618 5.209892 4.461278 2.722836 4.574106 2.422554 1.476215 0.000000 5.932088 4.980796 3.634995 3.477219 4.734650 5.824007 6.961896 5.477623 5.058189 6.801001 2.592830 1.524567 2.406705 0.000000 6.588775 5.483778 4.206102 4.327879 5.657599 6.653703 7.571530 5.797440 6.066980 7.674055 2.878504 2.160716 3.370264 1.093408 0.000000 5.799791 4.909886 3.669583 3.523807 4.680983 5.698005 6.795445 5.405921 5.016702 6.643980 2.796845 2.166727 2.651799 1.094071 1.774139 0.000000 6.594240 5.781329 4.401287 3.939127 5.045964 6.281125 7.659131 6.384435 5.145815 7.180597 3.540424 2.163587 2.650319 1.094525 1.779916 1.775531 0.000000 5.467647 4.579117 3.326472 3.196886 4.373306 5.376686 6.467018 5.094586 4.746614 6.332331 2.616314 1.529392 2.406357 2.524525 2.808833 3.475763 2.739584 0.000000 4.969264 4.192760 3.136325 3.055523 4.058758 4.907521 5.909365 4.720171 4.493381 5.818570 2.830493 2.179099 2.672710 3.480440 3.814427 4.318058 3.741038 1.093541 0.000000 6.185640 5.140000 3.961471 4.114835 5.361476 6.271155 7.131259 5.459863 5.806925 7.264190 2.934540 2.176982 3.377497 2.804523 2.647043 3.819830 3.110205 1.093758 1.771459 0.000000 6.151937 5.417245 4.127738 3.661382 4.671773 5.834898 7.185574 6.042803 4.799899 6.702810 3.546356 2.152978 2.615485 2.739787 3.143999 3.725237 2.499233 1.094076 1.772742 1.778858 0.000000 4.275586 3.064209 2.129695 2.926310 4.189675 4.717309 5.130422 3.244035 4.982751 5.777692 1.096085 2.172733 2.929405 2.555896 2.757906 2.370785 3.612554 3.457232 3.854417 3.675684 4.282670 0.000000 4.617210 3.265539 2.582016 3.650502 4.909919 5.282312 5.356661 3.126597 5.779335 6.354070 1.519706 2.640020 3.744835 3.547013 3.394497 3.953530 4.485206 2.973412 3.022282 2.799673 4.052951 2.117393 0.000000 4.564634 3.360163 3.018367 4.060148 5.118103 5.305909 5.174841 3.137034 6.005924 6.304636 2.551350 3.480634 4.364749 4.655815 4.570579 5.175578 5.462453 3.328878 2.926100 3.170150 4.398654 3.371201 1.399153 0.000000 5.834955 4.439536 3.823013 4.882018 6.187593 6.569306 6.504949 4.105448 7.036446 7.646838 2.546286 3.506528 4.801201 3.901761 3.369072 4.244651 4.880322 3.848524 4.139916 3.341023 4.849961 2.612565 1.415790 2.411588 0.000000 5.716777 4.552717 4.388346 5.452990 6.471551 6.563982 6.171743 4.108700 7.358044 7.518453 3.845328 4.730015 5.718534 5.766276 5.482960 6.336608 6.557682 4.368128 3.967627 3.938501 5.390528 4.532622 2.446974 1.397368 2.804799 0.000000 3.893935 2.907732 2.679951 3.556034 4.419089 4.538256 4.513323 2.910786 5.288110 5.476980 2.739719 3.507800 4.050761 4.895981 5.033850 5.409479 5.601134 3.286307 2.586170 3.434443 4.272532 3.709798 2.141632 1.085524 3.393766 2.149263 0.000000 6.774426 5.396676 4.974098 6.089887 7.348274 7.623156 7.322958 4.884190 8.223372 8.677190 3.836489 4.746591 6.058250 5.172758 4.523867 5.597839 6.079208 4.774856 4.931542 4.073921 5.764986 3.993293 2.444944 2.779409 1.402199 2.420241 3.864817 0.000000 6.721149 5.440871 5.198608 6.323470 7.465708 7.617570 7.175161 4.883584 8.358837 8.617715 4.340052 5.246312 6.439749 5.976096 5.456455 6.506763 6.817957 4.990026 4.857575 4.329782 5.996713 4.771269 2.820385 2.406794 2.426779 1.393195 3.388737 1.397553 0.000000 6.020997 5.024960 5.019192 6.011338 6.881835 6.865677 6.367700 4.586588 7.746240 7.734936 4.708237 5.516801 6.369098 6.663139 6.442060 7.271817 7.388713 4.990813 4.401061 4.625471 5.947118 5.479345 3.424227 2.157408 3.890286 1.085530 2.475064 3.407743 2.159179 0.000000 7.741661 6.351280 5.925408 7.029644 8.315250 8.607368 8.267647 5.793420 9.178762 9.667091 4.710821 5.556645 6.920457 5.750024 4.960786 6.121063 6.638298 5.622071 5.888692 4.834317 6.549891 4.694287 3.430825 3.862112 2.166338 3.393453 4.947505 1.082818 2.143521 4.292507 0.000000 7.660555 6.418176 6.256347 7.384869 8.498670 8.599919 8.037329 5.793130 9.393057 9.574331 5.426282 6.299113 7.503401 6.987498 6.402112 7.537724 7.800029 5.944610 5.783215 5.214080 6.909102 5.833333 3.906643 3.397577 3.405635 2.157935 4.293891 2.148536 1.086312 2.497962 2.453692 0.000000 6.288821 4.926039 4.176163 5.085893 6.420853 6.917368 7.012923 4.693803 7.198087 7.994826 2.780047 3.548989 4.828442 3.420873 2.770476 3.524969 4.433721 4.244772 4.802251 3.809390 5.102137 2.334946 2.361064 3.635911 1.371085 4.174178 4.499596 2.446705 3.705932 5.259313 2.727700 4.589169 0.000000 7.595147 6.234179 5.576180 6.486991 7.808439 8.277580 8.251879 5.887193 8.572938 9.344555 4.212800 4.895999 6.180102 4.492226 3.670192 4.498268 5.414267 5.532872 6.151529 4.963596 6.313201 3.645565 3.710700 4.861356 2.453767 5.116182 5.810702 2.904579 4.300261 6.182317 2.606578 4.946001 1.443867 0.000000 7.780236 6.404635 5.954664 7.022080 8.303436 8.616712 8.320520 5.880258 9.149487 9.672746 4.703588 5.612416 6.882422 5.418855 4.639861 5.435547 6.382307 6.176056 6.654164 5.571858 7.046719 4.205806 3.944957 4.897213 2.602519 4.913643 5.904559 2.606786 3.933361 5.926507 2.086317 4.426358 2.073165 1.097460 0.000000 8.716666 7.352456 6.522799 7.275767 8.651668 9.281395 9.450579 7.096844 9.317802 10.361710 5.042065 5.337594 6.729454 4.732917 3.705786 4.959872 5.443271 5.675014 6.411273 4.912223 6.297931 4.647370 4.474805 5.518603 3.218951 5.631131 6.489239 3.389094 4.705352 6.651286 2.891526 5.204670 2.444922 1.529542 2.169528 0.000000 9.676159 8.307726 7.539198 8.320239 9.686277 10.284297 10.368721 7.986670 10.358908 11.360684 6.080342 6.412981 7.785157 5.735698 4.709290 5.883143 6.408037 6.763218 7.500428 5.980973 7.360393 5.613815 5.488617 6.494774 4.169460 6.489848 7.496280 4.143381 5.432987 7.481808 3.419207 5.778601 3.390698 2.167083 2.499251 1.095433 0.000000 8.776440 7.466620 6.482506 7.041783 8.414263 9.183927 9.595455 7.366354 8.975338 10.251264 4.983641 4.979148 6.322727 4.118434 3.064325 4.355518 4.688707 5.347802 6.217287 4.650349 5.815208 4.572316 4.694494 5.831274 3.652425 6.136460 6.705839 4.107751 5.385135 7.164062 3.806634 5.984002 2.721567 2.165515 3.075529 1.095053 1.774888 0.000000 8.756743 7.378108 6.553138 7.327688 8.713996 9.337769 9.486383 7.104568 9.390035 10.423932 5.073075 5.331011 6.788701 4.939797 3.899472 5.372861 5.607603 5.383322 6.034717 4.484096 6.028029 4.907446 4.260361 5.091049 3.020595 5.015731 6.089720 2.870667 4.030992 5.969887 2.362330 4.434510 2.717978 2.186112 2.543433 1.093231 1.772562 1.772506 0.000000 7.836985 6.576055 5.951486 6.758786 7.995034 8.458251 8.477928 6.291617 8.711976 9.479052 4.729372 5.381427 6.460248 4.727211 4.067644 4.387084 5.622270 6.322477 7.013126 5.939257 7.016078 3.868498 4.651163 5.930963 3.636431 6.380354 6.769009 4.315028 5.685474 7.455060 4.062140 6.369762 2.370932 1.525137 2.147077 2.539787 2.817612 2.761713 3.495605 0.000000 7.230429 6.026676 5.586656 6.476098 7.617041 7.932313 7.785427 5.680008 8.391965 8.916464 4.568876 5.455143 6.381424 4.987411 4.522908 4.505014 5.960345 6.541376 7.123625 6.290385 7.303815 3.616438 4.590891 5.841375 3.748571 6.364049 6.607699 4.505226 5.786476 7.413064 4.387594 6.512080 2.619272 2.168514 2.471185 3.488666 3.808518 3.770956 4.331424 1.093636 0.000000 7.840792 6.643166 5.849287 6.449059 7.677838 8.288558 8.576225 6.536183 8.286860 9.294785 4.615348 4.982033 5.984996 4.076479 3.469805 3.647020 4.867012 5.996011 6.797595 5.698993 6.555303 3.721533 4.821742 6.183600 3.996711 6.800074 6.932362 4.883995 6.239966 7.885080 4.754694 7.007617 2.627535 2.166823 3.062463 2.797905 3.192627 2.571281 3.786381 1.094831 1.775513 0.000000 8.875333 7.617127 7.036811 7.851789 9.080819 9.526133 9.475602 7.274451 9.790688 10.538039 5.813888 6.437762 7.532254 5.705067 4.981083 5.364120 6.535165 7.321886 8.033386 6.866908 7.986867 4.962065 5.646781 6.874844 4.521101 7.191792 7.760933 4.973887 6.351702 8.250919 4.505949 6.907115 3.335267 2.162347 2.501169 2.787300 2.620765 3.094978 3.805645 1.094841 1.776686 1.775669 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:3.7948,1.0595,-1.72;2.4188,1.0027,-1.4516;1.9456,.0779,-.5259;2.842,-.7831,.1112;4.2122,-.7481,-.1363;4.6765,.1903,-1.0667;4.1762,1.7804,-2.4367;1.7321,1.6752,-1.9585;4.8859,-1.4267,.3763;5.7404,.2436,-1.2801;.5391,-.2927,-.0952;.8258,-1.2566,1.1321;2.2378,-1.6545,.9673;.0024,-2.5388,1.0836;-1.0606,-2.3084,1.1945;.1465,-3.0528,.1285;.3043,-3.215,1.8896;.7261,-.5775,2.4988;1.357,.3144,2.5456;-.3035,-.2788,2.7157;1.0609,-1.2753,3.2721;.0929,-.9096,-.8837;-.4173,.8602,.1607;.0288,2.0959,.642;-1.8006,.7119,-.1021;-.8451,3.161,.8755;1.0904,2.2278,.8264;-2.6836,1.7769,.1261;-2.2035,2.9953,.614;-.4648,4.1058,1.2512;-3.7437,1.669,-.0667;-2.9013,3.8098,.7866;-2.1884,-.5107,-.5865;-3.547,-.7523,-1.0116;-3.9296,.1571,-1.4923;-4.4252,-1.13,.1825;-5.459,-1.2878,-.1434;-4.0634,-2.0583,.6367;-4.4247,-.3516,.9501;-3.469,-1.8636,-2.0532;-2.8408,-1.5609,-2.8957;-3.0451,-2.7723,-1.6138;-4.4696,-2.0973,-2.4312; 0.4891877 0.2162601 0.1894732 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 -887.227346619735 -887.487752814056 -0.260406194321 -887.751456726124 -0.263703912068 -887.761187934360 -0.009731208237 -887.768611422320 -0.007423487960 -887.768733945742 -0.000122523422 -887.768755790274 -0.000021844532 -887.768756737887 -0.000000947613 -887.768756923128 -0.000000185241 -887.768756931619 -0.000000008491 -887.768756932991 -0.000000001372 -887.768756933114 -0.000000000122 -887.768756933112 0.000000000002 -887.768756933 13 8.834228925960e+02 -5.456954657227e+03 1.989791117887e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4293849410 LenY= 4293299588 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= 4294967296 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= 3.80D+02 2.38D+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= 1.15D+00 3.09D-01. 3 vectors produced by pass 2 Test12= 1.57D-12 3.33D-08 XBig12= 6.05D-03 2.15D-02. 3 vectors produced by pass 3 Test12= 1.57D-12 3.33D-08 XBig12= 2.45D-05 7.61D-04. 3 vectors produced by pass 4 Test12= 1.57D-12 3.33D-08 XBig12= 6.33D-08 3.10D-05. 3 vectors produced by pass 5 Test12= 1.57D-12 3.33D-08 XBig12= 2.29D-10 3.40D-06. 3 vectors produced by pass 6 Test12= 1.57D-12 3.33D-08 XBig12= 9.57D-13 1.73D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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 = 62.6393 Anisotropy = 171.4006 XX= 44.2042 YX= -11.4850 ZX= 31.2316 XY= -14.0395 YY= 68.0668 ZY= 101.3902 XZ= 32.2388 YZ= 105.5128 ZZ= 75.6468 Eigenvalues: -42.9581 53.9696 176.9063 2 C Isotropic = 55.5698 Anisotropy = 179.6494 XX= 3.3718 YX= 43.6077 ZX= -13.5196 XY= 35.8201 YY= 66.2930 ZY= 91.3045 XZ= -19.7797 YZ= 91.4066 ZZ= 97.0447 Eigenvalues: -45.8123 37.1857 175.3361 3 C Isotropic = 49.2929 Anisotropy = 138.7694 XX= -22.2834 YX= -0.7254 ZX= 21.6063 XY= 2.6941 YY= 85.1533 ZY= 50.9324 XZ= 14.4398 YZ= 60.3003 ZZ= 85.0089 Eigenvalues: -25.9874 32.0603 141.8058 4 C Isotropic = 19.5124 Anisotropy = 118.9562 XX= 12.8135 YX= -7.2866 ZX= 20.4442 XY= -31.9683 YY= 21.5676 ZY= 74.4515 XZ= 26.7757 YZ= 77.1987 ZZ= 24.1560 Eigenvalues: -64.9792 24.6999 98.8165 5 C Isotropic = 72.9858 Anisotropy = 147.8246 XX= 32.6212 YX= 32.1508 ZX= -7.5944 XY= 35.8904 YY= 82.7405 ZY= 75.3896 XZ= -13.6219 YZ= 76.7959 ZZ= 103.5956 Eigenvalues: -9.5563 56.9782 171.5355 6 C Isotropic = 53.0160 Anisotropy = 183.5509 XX= -48.8223 YX= 4.7839 ZX= 30.2332 XY= 10.5424 YY= 99.8404 ZY= 67.2489 XZ= 28.2847 YZ= 69.0692 ZZ= 108.0301 Eigenvalues: -54.2676 37.9323 175.3833 7 H Isotropic = 24.5507 Anisotropy = 4.8399 XX= 27.6071 YX= -0.7568 ZX= -0.5340 XY= -0.7410 YY= 23.2745 ZY= -1.8458 XZ= -0.9295 YZ= -1.5972 ZZ= 22.7704 Eigenvalues: 21.1149 24.7598 27.7773 8 H Isotropic = 24.4712 Anisotropy = 9.7806 XX= 26.5393 YX= 1.8973 ZX= -3.5994 XY= 2.0781 YY= 22.6319 ZY= -2.7674 XZ= -5.2223 YZ= -1.7274 ZZ= 24.2426 Eigenvalues: 20.5577 21.8643 30.9916 9 H Isotropic = 24.6555 Anisotropy = 5.9424 XX= 27.9267 YX= 0.2806 ZX= -1.5184 XY= 0.5686 YY= 23.2242 ZY= -2.0820 XZ= -1.7907 YZ= -2.0217 ZZ= 22.8155 Eigenvalues: 20.8240 24.5254 28.6171 10 H Isotropic = 24.1816 Anisotropy = 4.0325 XX= 24.7009 YX= -0.4769 ZX= -0.2963 XY= -0.1439 YY= 24.2658 ZY= -2.9847 XZ= -0.5302 YZ= -2.8692 ZZ= 23.5780 Eigenvalues: 20.9049 24.7699 26.8699 11 C Isotropic = 131.4288 Anisotropy = 35.9248 XX= 132.6483 YX= -6.1882 ZX= -6.7139 XY= 4.4457 YY= 125.8928 ZY= -17.9147 XZ= -10.2776 YZ= -26.7697 ZZ= 135.7453 Eigenvalues: 106.5195 132.3882 155.3787 12 C Isotropic = 90.3409 Anisotropy = 80.0924 XX= 135.1132 YX= -22.0773 ZX= -3.4291 XY= -27.8149 YY= 69.5097 ZY= -3.3591 XZ= -11.2105 YZ= -14.8196 ZZ= 66.3997 Eigenvalues: 52.4149 74.8719 143.7358 13 O Isotropic = 147.5717 Anisotropy = 62.3613 XX= 122.2308 YX= 20.9983 ZX= -17.7191 XY= -4.1527 YY= 156.6154 ZY= -12.1158 XZ= -39.5444 YZ= -21.1700 ZZ= 163.8688 Eigenvalues: 107.6491 145.9200 189.1459 14 C Isotropic = 156.9957 Anisotropy = 39.7366 XX= 150.0210 YX= 18.9202 ZX= 3.8607 XY= 18.2987 YY= 172.6253 ZY= 5.3301 XZ= 3.1227 YZ= -0.7631 ZZ= 148.3407 Eigenvalues: 139.1345 148.3657 183.4867 15 H Isotropic = 29.8783 Anisotropy = 8.6038 XX= 35.4215 YX= 0.5611 ZX= 1.2077 XY= 0.8792 YY= 28.6994 ZY= -1.4273 XZ= 1.3576 YZ= -3.0325 ZZ= 25.5140 Eigenvalues: 24.1742 29.8465 35.6141 16 H Isotropic = 30.0574 Anisotropy = 6.6396 XX= 28.2544 YX= 0.8969 ZX= 1.4192 XY= 0.6299 YY= 32.5398 ZY= 3.6371 XZ= 1.0594 YZ= 2.0565 ZZ= 29.3781 Eigenvalues: 27.1621 28.5263 34.4838 17 H Isotropic = 30.1449 Anisotropy = 9.2558 XX= 27.4388 YX= 0.7915 ZX= 0.6605 XY= -0.0664 YY= 33.4693 ZY= -4.4577 XZ= 1.6936 YZ= -4.3055 ZZ= 29.5265 Eigenvalues: 25.8198 28.2995 36.3154 18 C Isotropic = 161.6775 Anisotropy = 24.7610 XX= 158.1629 YX= -6.1557 ZX= 5.6763 XY= -6.3821 YY= 154.7015 ZY= 10.6250 XZ= -1.2002 YZ= 13.0565 ZZ= 172.1681 Eigenvalues: 145.3197 161.5279 178.1848 19 H Isotropic = 30.4137 Anisotropy = 5.9170 XX= 27.9118 YX= 2.5702 ZX= 1.2612 XY= 0.9572 YY= 31.7466 ZY= 1.9886 XZ= 3.1786 YZ= 0.9355 ZZ= 31.5827 Eigenvalues: 26.6505 30.2323 34.3584 20 H Isotropic = 31.4871 Anisotropy = 5.3929 XX= 32.5310 YX= -2.3029 ZX= -2.2492 XY= -3.9341 YY= 29.1222 ZY= 0.5598 XZ= -1.2876 YZ= -1.8811 ZZ= 32.8081 Eigenvalues: 26.8951 32.4838 35.0824 21 H Isotropic = 30.7005 Anisotropy = 9.3538 XX= 27.8464 YX= -1.2113 ZX= 2.1810 XY= -1.0903 YY= 29.2470 ZY= -1.6733 XZ= 2.4559 YZ= -4.0913 ZZ= 35.0081 Eigenvalues: 27.0833 28.0818 36.9364 22 H Isotropic = 26.2276 Anisotropy = 8.7249 XX= 30.4853 YX= 0.3405 ZX= 1.7285 XY= 3.3497 YY= 23.9781 ZY= -0.5692 XZ= 3.9645 YZ= 1.6935 ZZ= 24.2194 Eigenvalues: 23.0769 23.5616 32.0442 23 C Isotropic = 52.8789 Anisotropy = 164.2028 XX= 2.4071 YX= 22.8083 ZX= -13.8209 XY= 36.1781 YY= 15.2429 ZY= -45.3918 XZ= -15.3349 YZ= -55.7750 ZZ= 140.9866 Eigenvalues: -24.5918 20.8810 162.3474 24 C Isotropic = 50.0669 Anisotropy = 184.9387 XX= -50.0029 YX= -6.6857 ZX= -29.9225 XY= -5.4204 YY= 41.9119 ZY= -44.3071 XZ= -39.3972 YZ= -28.9033 ZZ= 158.2917 Eigenvalues: -57.1167 33.9580 173.3593 25 C Isotropic = 22.9088 Anisotropy = 136.4120 XX= 3.9905 YX= -17.4628 ZX= -22.1117 XY= -29.8234 YY= -26.5219 ZY= -55.8502 XZ= -10.6907 YZ= -55.6148 ZZ= 91.2577 Eigenvalues: -60.8738 15.7500 113.8501 26 C Isotropic = 63.3165 Anisotropy = 171.1882 XX= 46.9985 YX= -21.6036 ZX= -26.5545 XY= -24.4711 YY= -8.3021 ZY= -67.1382 XZ= -29.3562 YZ= -63.8878 ZZ= 151.2531 Eigenvalues: -42.7348 55.2424 177.4420 27 H Isotropic = 24.1142 Anisotropy = 10.7273 XX= 21.5651 YX= -1.5514 ZX= -1.0498 XY= -2.9947 YY= 29.8067 ZY= 2.8533 XZ= -3.7880 YZ= 2.0061 ZZ= 20.9709 Eigenvalues: 18.8197 22.2573 31.2657 28 C Isotropic = 72.2755 Anisotropy = 158.4272 XX= -10.7776 YX= 8.8593 ZX= -26.1260 XY= -5.8171 YY= 69.9932 ZY= -38.9886 XZ= -24.7509 YZ= -45.8825 ZZ= 157.6109 Eigenvalues: -14.8321 53.7650 177.8937 29 C Isotropic = 53.2115 Anisotropy = 182.5183 XX= 5.9991 YX= 51.6612 ZX= -8.2340 XY= 51.7705 YY= -0.4049 ZY= -52.7140 XZ= -7.4066 YZ= -56.8121 ZZ= 154.0403 Eigenvalues: -55.2247 39.9688 174.8903 30 H Isotropic = 24.5115 Anisotropy = 5.1357 XX= 26.7164 YX= -1.3517 ZX= 0.4179 XY= -1.9044 YY= 25.5582 ZY= 1.0988 XZ= -0.1714 YZ= 1.5534 ZZ= 21.2599 Eigenvalues: 20.8253 24.7738 27.9353 31 H Isotropic = 24.5278 Anisotropy = 9.1230 XX= 23.3046 YX= -0.4719 ZX= 0.4148 XY= -0.9696 YY= 29.6460 ZY= 2.6073 XZ= -0.1001 YZ= 3.3914 ZZ= 20.6327 Eigenvalues: 19.6898 23.2837 30.6098 32 H Isotropic = 24.0811 Anisotropy = 4.6750 XX= 25.5101 YX= 1.0847 ZX= 1.1782 XY= 0.9713 YY= 25.6640 ZY= 1.6889 XZ= 1.0363 YZ= 1.3905 ZZ= 21.0692 Eigenvalues: 20.4788 24.5668 27.1978 33 O Isotropic = 174.1096 Anisotropy = 99.6931 XX= 113.0486 YX= -8.5680 ZX= -30.0379 XY= 4.1662 YY= 171.5223 ZY= -25.1225 XZ= 15.6330 YZ= -0.9024 ZZ= 237.7580 Eigenvalues: 112.4838 169.2735 240.5717 34 C Isotropic = 113.4774 Anisotropy = 66.6806 XX= 149.2863 YX= 9.6443 ZX= 16.3460 XY= 15.1150 YY= 83.5682 ZY= 8.9659 XZ= 16.5613 YZ= 9.5803 ZZ= 107.5776 Eigenvalues: 79.6880 102.8130 157.9311 35 H Isotropic = 27.0330 Anisotropy = 4.1161 XX= 27.2607 YX= -2.1365 ZX= 2.2850 XY= 0.0380 YY= 27.8551 ZY= 0.1421 XZ= 3.2714 YZ= 0.0974 ZZ= 25.9831 Eigenvalues: 23.6358 27.6860 29.7771 36 C Isotropic = 166.3786 Anisotropy = 31.4065 XX= 170.3412 YX= 2.4663 ZX= -12.0096 XY= 3.9369 YY= 152.0697 ZY= -9.7620 XZ= -9.9066 YZ= -8.1823 ZZ= 176.7248 Eigenvalues: 149.1433 162.6761 187.3163 37 H Isotropic = 30.5377 Anisotropy = 10.6719 XX= 37.4086 YX= 1.5022 ZX= 0.1391 XY= 1.6966 YY= 26.9604 ZY= 0.6470 XZ= -0.6766 YZ= 0.0449 ZZ= 27.2443 Eigenvalues: 26.5188 27.4420 37.6523 38 H Isotropic = 30.6723 Anisotropy = 6.4421 XX= 29.7471 YX= 0.2282 ZX= -0.5850 XY= -0.2413 YY= 32.3404 ZY= -2.5614 XZ= -0.1621 YZ= -4.6953 ZZ= 29.9294 Eigenvalues: 27.2734 29.7765 34.9670 39 H Isotropic = 29.9309 Anisotropy = 6.4142 XX= 29.1825 YX= 0.1582 ZX= -2.6578 XY= 1.6125 YY= 30.1990 ZY= 2.6704 XZ= -4.1398 YZ= 3.3296 ZZ= 30.4111 Eigenvalues: 24.9550 30.6306 34.2070 40 C Isotropic = 163.3972 Anisotropy = 35.3213 XX= 157.2975 YX= -0.7745 ZX= -1.4792 XY= 2.0232 YY= 163.7203 ZY= 22.7634 XZ= -2.1710 YZ= 17.8043 ZZ= 169.1738 Eigenvalues: 145.7385 157.5084 186.9447 41 H Isotropic = 30.2096 Anisotropy = 8.1974 XX= 28.8717 YX= 1.0478 ZX= -2.4978 XY= 0.3648 YY= 27.0530 ZY= 1.1260 XZ= -2.4319 YZ= 1.0115 ZZ= 34.7042 Eigenvalues: 26.3391 28.6153 35.6746 42 H Isotropic = 30.2994 Anisotropy = 5.8630 XX= 29.2183 YX= -1.8070 ZX= 1.3576 XY= -1.6264 YY= 33.6037 ZY= 0.0081 XZ= 1.0406 YZ= 1.3839 ZZ= 28.0761 Eigenvalues: 26.9572 29.7328 34.2081 43 H Isotropic = 30.4895 Anisotropy = 10.3975 XX= 32.9260 YX= 2.2111 ZX= 3.6988 XY= 2.9054 YY= 27.9868 ZY= 2.8153 XZ= 4.1729 YZ= 3.1513 ZZ= 30.5557 Eigenvalues: 26.0229 28.0243 37.4212 End of Minotr F.D. properties file 721 does not exist. PT8696.500S Wed Oct 1 18:25:19 2025 -19.24964 -19.24436 -10.30861 -10.30614 -10.30103 -10.29263 -10.25767 -10.25202 -10.24358 -10.24356 -10.24215 -10.24162 -10.24117 -10.24083 -10.23763 -10.23499 -10.23414 -10.22798 -10.22721 -10.22275 -10.22215 -1.09703 -1.09510 -0.89155 -0.87967 -0.84219 -0.82207 -0.79766 -0.77275 -0.76328 -0.75583 -0.71853 -0.71650 -0.70421 -0.65789 -0.64075 -0.62605 -0.60118 -0.59652 -0.58482 -0.55537 -0.52853 -0.50939 -0.50827 -0.49223 -0.48813 -0.48031 -0.47436 -0.46230 -0.45393 -0.44925 -0.44408 -0.43148 -0.42209 -0.41663 -0.41507 -0.40881 -0.40542 -0.40403 -0.39715 -0.38968 -0.38358 -0.37735 -0.37606 -0.37089 -0.36955 -0.36051 -0.35129 -0.34179 -0.33622 -0.33428 -0.32859 -0.27184 -0.25979 -0.23818 -0.22810 -0.02098 -0.01109 -0.00230 0.00345 0.00612 0.01314 0.01483 0.01891 0.02646 0.03131 0.03362 0.03539 0.04317 0.04544 0.04847 0.05327 0.05839 0.06052 0.06378 0.06700 0.07140 0.07460 0.07693 0.07996 0.08690 0.09048 0.09785 0.10115 0.10350 0.10637 0.10966 0.11295 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1.36464 1.36872 1.37682 1.37956 1.38911 1.38971 1.39679 1.40034 1.41688 1.42630 1.43095 1.44026 1.44610 1.46205 1.46572 1.47273 1.48385 1.48679 1.50113 1.50361 1.50873 1.52078 1.52659 1.53336 1.54561 1.56177 1.56600 1.57416 1.58820 1.60350 1.60882 1.61817 1.62496 1.63384 1.64110 1.65435 1.65671 1.66858 1.67982 1.68757 1.69082 1.70013 1.70218 1.71710 1.72175 1.75234 1.77161 1.78281 1.81204 1.82085 1.82322 1.83052 1.85086 1.85520 1.86718 1.88156 1.88674 1.90108 1.92331 1.93300 1.94845 1.95984 1.96725 1.97314 1.98225 1.99196 1.99713 2.01968 2.02862 2.04185 2.06266 2.07084 2.09862 2.11121 2.13417 2.14599 2.15598 2.16017 2.18107 2.20756 2.21961 2.24030 2.24742 2.26916 2.27494 2.28886 2.29399 2.29881 2.32029 2.33081 2.33629 2.34613 2.35162 2.36242 2.37043 2.38186 2.39646 2.40703 2.41580 2.42341 2.42631 2.43739 2.44624 2.45219 2.46336 2.46569 2.47712 2.48501 2.49671 2.50953 2.52466 2.55578 2.56512 2.59228 2.61080 2.65640 2.66957 2.67438 2.68550 2.70520 2.71237 2.71661 2.71920 2.72522 2.72956 2.75139 2.75413 2.75763 2.77211 2.78144 2.78895 2.79277 2.79611 2.80597 2.81000 2.83906 2.85110 2.87191 2.88160 2.88509 2.89037 2.89652 2.89832 2.90492 2.91170 2.94130 2.94953 2.95465 2.97220 2.98815 2.99528 3.00710 3.02340 3.04766 3.07661 3.08337 3.09632 3.09989 3.12849 3.15163 3.15478 3.16174 3.16440 3.18551 3.19914 3.20082 3.22074 3.22469 3.23555 3.25847 3.26175 3.27026 3.27688 3.27777 3.29345 3.30520 3.30725 3.31379 3.32139 3.32795 3.33793 3.34193 3.35898 3.36451 3.36960 3.38180 3.38780 3.40193 3.40972 3.41483 3.42236 3.42873 3.44306 3.45291 3.46489 3.47182 3.48341 3.49108 3.49674 3.50624 3.51126 3.51508 3.53189 3.53901 3.54770 3.55112 3.55996 3.56668 3.57524 3.58052 3.58848 3.59372 3.59766 3.60522 3.61472 3.61941 3.62438 3.62885 3.63257 3.63418 3.64654 3.65147 3.65462 3.66254 3.67361 3.67817 3.67852 3.69093 3.69374 3.69807 3.70287 3.71219 3.71894 3.72231 3.74480 3.75770 3.77641 3.78090 3.79496 3.80343 3.80915 3.81336 3.82381 3.82858 3.83625 3.84778 3.86450 3.86954 3.88735 3.90426 3.91603 3.92683 3.95277 3.95518 3.96518 3.96953 3.99136 3.99364 3.99982 4.01255 4.02478 4.03576 4.08398 4.10036 4.11343 4.12708 4.16367 4.18605 4.19239 4.19957 4.21004 4.22492 4.23937 4.24442 4.27903 4.28329 4.28919 4.29887 4.31783 4.34604 4.37487 4.40291 4.41724 4.45225 4.48205 4.51555 4.53515 4.56505 4.58352 4.60199 4.65096 4.67086 4.70252 4.83978 4.85760 4.88440 5.02617 5.19627 5.25780 5.30434 5.30741 5.60053 5.62049 5.98678 6.00611 7.03485 7.05684 7.13530 7.14608 7.17572 7.19843 7.42118 7.52341 7.60415 7.62684 23.78102 23.79869 23.96081 23.97584 24.05381 24.09526 24.10508 24.11199 24.12511 24.13479 24.13950 24.15539 24.16457 24.20577 24.22843 24.24916 24.27740 24.31620 24.45507 50.20504 50.21540 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 -0.203475 -0.572742 0.844690 0.067694 -0.549128 -0.193510 0.120442 0.135688 0.125234 0.124846 0.045936 0.342791 -0.356594 -0.578656 0.182424 0.180213 0.169185 -0.696109 0.185647 0.173329 0.173571 0.148676 0.883726 -0.390405 0.510984 -0.483554 0.149182 -0.349442 -0.463848 0.121591 0.136707 0.123666 -0.268188 0.165159 0.128912 -0.506892 0.166418 0.166777 0.167941 -0.634551 0.168260 0.170280 0.167124 -0.00000 -4.1201 0.2259 -0.4449 4.1502 -111.2857 -123.1241 -125.8755 4.3715 1.9708 0.1858 8.8094 -3.0290 -5.7804 4.3715 1.9708 0.1858 -55.0136 1.9293 -0.8094 -20.3772 -2.6412 -23.6951 -8.0396 -5.5643 6.3745 -10.6759 -5000.8227 -1972.7887 -1165.6023 -3.4726 39.1536 -10.3505 36.2155 49.2852 -35.8914 -1243.5362 -1121.1193 -525.6399 -12.1753 -9.4313 41.5151 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-1-05 MORROWE 2025-10-01T00:00:00.000 0 5-memb USE G INSTEAD OF E 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-887.7687569 RMSD=9.845e-09 Dipole=-1.6209632,0.088885,-0.1750454 Quadrupole=6.549564,-2.2519897,-4.2975743,3.2501169,1.4652571,0.1381497 PG=C01 [X(C19H22O2)] 0 3.794772 1.059489 -1.720013 0 2.418843 1.002675 -1.451611 0 1.945587 0.077869 -0.525871 0 2.841994 -0.783127 0.111184 0 4.212204 -0.748069 -0.13628 0 4.676534 0.190305 -1.066735 0 4.176209 1.780371 -2.436696 0 1.732147 1.675229 -1.95851 0 4.885907 -1.426703 0.376278 0 5.740432 0.243631 -1.280132 0 0.539148 -0.292688 -0.095233 0 0.825764 -1.256613 1.132062 0 2.237765 -1.654497 0.967285 0 0.002445 -2.538837 1.083551 0 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