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:3.5846,1.2224,-1.8653;2.2368,1.1001,-1.4951;1.8732,.129,-.5672;2.8493,-.7126,-.0288;4.1938,-.6129,-.3785;4.5476,.3714,-1.3101;3.8809,1.9797,-2.5846;1.4871,1.7585,-1.9256;4.9313,-1.2778,.0586;5.5889,.4754,-1.6019;.5199,-.3119,-.043;.9378,-1.3004,1.126;2.3478,-1.6332,.8418;.1643,-2.6136,1.0961;.2549,-3.0917,.1162;.5533,-3.301,1.8539;-.8954,-2.4311,1.2939;.9163,-.6689,2.5187;1.5145,.2459,2.5492;-.1046,-.4195,2.8217;1.3352,-1.3764,3.2405;.0372,-.9225,-.8148;-.4566,.7934,.3231;-.0211,2.0267,.8213;-1.8489,.5998,.1594;-.9135,3.0454,1.164;1.0458,2.1936,.9321;-2.7506,1.6204,.4928;-2.2811,2.8358,.9973;-.5411,3.9902,1.5475;-3.8168,1.4803,.3644;-2.9932,3.6157,1.2519;-2.2325,-.6313,-.31;-3.5893,-.8794,-.7391;-4.2774,-.4872,.021;-3.7345,-2.3962,-.7908;-3.5367,-2.8391,.1894;-4.7508,-2.6662,-1.095;-3.0318,-2.8247,-1.5128;-3.862,-.2177,-2.0902;-4.8981,-.3986,-2.3959;-3.7027,.8632,-2.0524;-3.1987,-.6363,-2.8544; g16 Output=5_memb_NMR_SP_Opt18.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 1696.6989912360 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= 1.80D-06 NBF= 699 NBsUse= 694 1.00D-06 EigRej= 9.75D-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:3.5845,1.2224,-1.8653;2.2368,1.1001,-1.4951;1.8732,.129,-.5672;2.8493,-.7126,-.0288;4.1938,-.6129,-.3785;4.5476,.3714,-1.3101;3.8809,1.9797,-2.5846;1.4871,1.7585,-1.9256;4.9313,-1.2779,.0586;5.5889,.4754,-1.6019;.5199,-.3119,-.043;.9378,-1.3004,1.126;2.3478,-1.6332,.8418;.1643,-2.6136,1.0961;.2549,-3.0917,.1162;.5533,-3.301,1.8539;-.8954,-2.4311,1.2939;.9163,-.6689,2.5187;1.5145,.2459,2.5492;-.1046,-.4195,2.8217;1.3352,-1.3764,3.2405;.0372,-.9225,-.8148;-.4566,.7934,.3232;-.0211,2.0267,.8212;-1.8489,.5998,.1594;-.9135,3.0454,1.164;1.0458,2.1936,.9321;-2.7506,1.6204,.4928;-2.2811,2.8358,.9973;-.5411,3.9902,1.5475;-3.8168,1.4803,.3644;-2.9932,3.6157,1.252;-2.2326,-.6313,-.31;-3.5893,-.8794,-.7391;-4.2774,-.4872,.021;-3.7345,-2.3962,-.7908;-3.5367,-2.8391,.1894;-4.7508,-2.6662,-1.095;-3.0318,-2.8247,-1.5128;-3.862,-.2177,-2.0902;-4.8981,-.3986,-2.3959;-3.7027,.8632,-2.0525;-3.1987,-.6363,-2.8544; 0.000000 1.403017 0.000000 2.410210 1.391470 0.000000 2.767194 2.410589 1.396704 0.000000 2.439241 2.830382 2.443597 1.392864 0.000000 1.399913 2.430007 2.786186 2.387694 1.400676 0.000000 1.085728 2.159569 3.394949 3.852900 3.418549 2.157662 0.000000 2.165704 1.086678 2.156322 3.399956 3.917057 3.416028 2.492609 0.000000 3.430190 3.915238 3.423858 2.159199 1.084960 2.177315 4.324556 5.001913 0.000000 2.155143 3.411471 3.872553 3.375124 2.151110 1.086399 2.479115 4.309930 2.502708 0.000000 3.881601 2.655190 1.516801 2.363624 3.701472 4.277233 4.796599 2.960822 4.517088 5.361401 0.000000 4.724095 3.784119 2.405191 2.309251 3.652086 4.664741 5.760981 4.355547 4.133761 5.676893 1.586897 0.000000 4.124534 3.597786 2.305588 1.362654 2.436744 3.672583 5.209922 4.461271 2.722870 4.574060 2.422805 1.476394 0.000000 5.931516 4.980084 3.634414 3.476860 4.734401 5.823541 6.961279 5.476892 5.058206 6.800565 2.592652 1.524426 2.407042 0.000000 5.798615 4.908676 3.668606 3.523072 4.680190 5.696894 6.794206 5.404799 5.016210 6.642860 2.796883 2.166752 2.652172 1.094053 0.000000 6.594061 5.780946 4.400984 3.939037 5.046097 6.281082 7.658913 6.383986 5.146228 7.180609 3.540310 2.163381 2.650746 1.094519 1.775461 0.000000 6.587737 5.482551 4.205125 4.327306 5.657138 6.652906 7.570390 5.796080 6.066881 7.673305 2.877724 2.160457 3.370445 1.093348 1.773814 1.780173 0.000000 5.469551 4.580796 3.327955 3.198120 4.374862 5.378518 6.468975 5.096106 4.748008 6.334191 2.616673 1.529322 2.406520 2.524094 3.475494 2.738899 2.808529 0.000000 4.972510 4.196107 3.139145 3.057130 4.060512 4.910116 5.912785 4.723597 4.494385 5.821023 2.831952 2.179238 2.672233 3.480163 4.318051 3.740078 3.814481 1.093524 0.000000 6.186586 5.140651 3.962031 4.115436 5.362450 6.272219 7.132222 5.460280 5.807987 7.265353 2.934004 2.176740 3.377581 2.804329 3.819638 3.110093 2.646957 1.093764 1.771652 0.000000 6.154849 5.419558 4.129676 3.663483 4.674612 5.838004 7.188576 6.044787 4.802745 6.706099 3.546709 2.152833 2.616334 2.738576 3.724237 2.497587 3.142806 1.094076 1.772615 1.778817 0.000000 4.276394 3.064601 2.130227 2.927400 4.190893 4.718364 5.131148 3.244071 4.984127 5.778818 1.096115 2.172702 2.930595 2.554939 2.370553 3.611848 2.755402 3.456799 3.855409 3.673917 4.282074 0.000000 4.615605 3.264074 2.581090 3.649673 4.908761 5.280805 5.354953 3.125123 5.778336 6.352488 1.519602 2.640544 3.744563 3.548290 3.955051 4.486256 3.395886 2.973777 3.023235 2.799585 4.053273 2.117305 0.000000 4.567828 3.364830 3.019551 4.057726 5.115917 5.306167 5.179480 3.145140 6.002354 6.304743 2.551255 3.475894 4.359730 4.652162 5.174086 5.457168 4.567280 3.320615 2.918046 3.161136 4.390166 3.373138 1.399611 0.000000 5.831733 4.436250 3.821499 4.881664 6.186647 6.567075 6.501034 4.101067 7.036151 7.644480 2.546269 3.508698 4.802584 3.905989 4.249130 4.884490 3.373847 3.849995 4.141140 3.342102 4.851520 2.612281 1.415242 2.411424 0.000000 5.721254 4.558457 4.389615 5.450116 6.468993 6.564691 6.178475 4.118850 7.353569 7.519059 3.844913 4.723849 5.712254 5.761156 6.334578 6.550138 5.478092 4.356580 3.956170 3.925292 5.377852 4.534755 2.446957 1.397024 2.804458 0.000000 3.900522 2.916443 2.682417 3.552689 4.416381 4.539872 4.522225 2.924174 5.283122 5.478402 2.739560 3.501004 4.043250 4.890121 5.406050 5.593099 5.028634 3.275366 2.574472 3.423781 4.261143 3.712039 2.142104 1.085540 3.393602 2.149035 0.000000 6.771438 5.394062 4.972662 6.088758 7.346524 7.620574 7.319474 4.881143 8.221920 8.674375 3.836270 4.747230 6.058189 5.175671 5.601651 6.081801 4.527502 4.774026 4.930416 4.072623 5.764064 3.993493 2.444441 2.779025 1.402051 2.419866 3.864442 0.000000 6.723386 5.443937 5.199369 6.321779 7.464032 7.617662 7.178643 4.889159 8.356021 8.617677 4.340087 5.242727 6.436126 5.973786 6.507139 6.813799 5.454225 4.982095 4.850025 4.320019 5.987700 4.773210 2.820501 2.406960 2.426631 1.393572 3.388983 1.397165 0.000000 6.027326 5.032549 5.020933 6.007894 6.878758 6.867003 6.377257 4.599620 7.740550 7.736172 4.707821 5.509501 6.361308 6.656677 7.268752 7.379197 6.436056 4.977377 4.387264 4.610766 5.931860 5.481743 3.424306 2.157084 3.889956 1.085545 2.474779 3.407351 2.159428 0.000000 7.734206 6.344142 5.922020 7.028492 8.312851 8.602115 8.258315 5.783873 9.177725 9.661409 4.710089 5.560436 6.922754 5.757122 6.127233 6.646544 4.969633 5.626923 5.892367 4.840230 6.555582 4.692260 3.429995 3.861972 2.165602 3.393822 4.947338 1.083058 2.143918 4.293010 0.000000 7.662373 6.420847 6.256886 7.382984 8.496638 8.599581 8.040394 5.798222 9.389835 9.573803 5.426320 6.295736 7.499719 6.985567 7.538475 7.796156 6.400472 5.936879 5.775598 5.204854 6.900025 5.835249 3.906762 3.397615 3.405650 2.158230 4.293968 2.148547 1.086313 2.498117 2.454810 0.000000 6.300284 4.937312 4.183483 5.090250 6.426763 6.926456 7.026016 4.707159 7.202438 8.004287 2.783738 3.544142 4.828085 3.413452 3.524575 4.423847 2.756738 4.232962 4.794243 3.792153 5.088185 2.343398 2.363169 3.638010 1.372259 4.174964 4.502254 2.445991 3.705669 5.260144 2.724554 4.588546 0.000000 7.559750 6.199451 5.557467 6.479771 7.796007 8.252227 8.208762 5.842658 8.567139 9.317663 4.206176 4.914298 6.190049 4.523782 4.516988 5.454167 3.714475 5.563951 6.174781 5.003365 6.350915 3.627542 3.706833 4.859263 2.454471 5.117206 5.806942 2.910377 4.304584 6.183314 2.614887 4.952341 1.444454 0.000000 8.263831 6.874055 6.209342 7.130422 8.481578 8.966013 8.912456 6.485542 9.242698 10.045097 4.800933 5.392678 6.773557 5.040468 5.228208 5.883230 4.103274 5.765950 6.362063 5.026025 6.531245 4.416332 4.041052 5.007647 2.664296 5.010139 6.029387 2.644994 3.997595 6.028061 2.049638 4.471927 2.076469 1.097740 0.000000 8.235083 6.955281 6.154089 6.838221 8.136836 8.747678 8.964353 6.768635 8.778875 9.789240 4.796148 5.167731 6.343682 4.336857 4.149900 5.118393 3.522411 5.963721 6.759319 5.489408 6.556880 4.049444 4.707319 5.995832 3.665289 6.433489 6.847313 4.329982 5.716921 7.513394 4.045733 6.392546 2.366833 1.524528 2.144267 0.000000 8.451586 7.189416 6.216848 6.734284 8.064710 8.826752 9.270173 7.130914 8.611761 9.872747 4.785033 4.823526 6.042176 3.817134 3.800726 4.439811 2.891843 5.473988 6.371891 4.956098 5.931603 4.177869 4.764432 6.036124 3.830889 6.515984 6.846819 4.538417 5.868004 7.580042 4.331940 6.564159 2.612389 2.169070 2.471487 1.093635 0.000000 9.229955 7.948029 7.208950 7.919234 9.205162 9.784315 9.915085 7.692834 9.848924 10.818288 5.867640 6.257656 7.430234 5.381578 5.167649 6.101741 4.541516 7.011651 7.811167 6.478803 7.582762 5.103312 5.693865 6.932932 4.545485 7.242245 7.831177 4.989714 6.383511 8.307352 4.493936 6.932496 3.331474 2.160628 2.493503 1.094648 1.775747 0.000000 7.763964 6.569801 5.803243 6.422669 7.641224 8.228207 8.486238 6.449569 8.262792 9.231207 4.592255 5.004475 5.992027 4.131115 3.677973 4.941067 3.549135 6.040507 6.826234 5.756859 6.615253 3.677549 4.805502 6.168328 3.990329 6.790448 6.912868 4.884704 6.237406 7.874740 4.761564 7.008813 2.626146 2.166403 3.060666 1.094814 1.775523 1.776077 0.000000 7.587798 6.267796 5.944065 7.038111 8.245088 8.466154 8.063752 5.704829 9.113895 9.488788 4.837400 5.878259 7.011540 5.666020 5.484210 6.675076 5.015116 6.654107 7.116547 6.187504 7.534518 4.162553 4.294561 5.316591 3.127506 5.470896 6.247788 3.359400 4.621209 6.478223 2.984971 5.159402 2.448513 1.528995 2.168468 2.539767 3.489105 2.788531 2.796232 0.000000 8.652428 7.346035 7.033730 8.107023 9.315514 9.539015 9.097376 6.756149 10.169337 10.553260 5.907481 6.875678 8.031843 6.536691 6.333779 7.496787 5.810922 7.617976 8.123490 7.085302 8.460421 5.208803 5.342425 6.325952 4.101708 6.356964 7.288723 4.127098 5.368801 7.334570 3.509788 5.748927 3.392703 2.165481 2.496871 2.814337 3.806940 2.618447 3.185694 1.095356 0.000000 7.298482 5.970269 5.816854 7.036086 8.205834 8.298180 7.683745 5.268004 9.142583 9.310565 4.821715 6.026422 7.156631 6.079077 6.000544 7.121296 5.470911 6.676651 6.983925 6.192642 7.642710 4.325191 4.023155 4.813121 2.897932 4.784028 5.764190 2.821002 3.900397 5.721334 2.496970 4.358746 2.725971 2.185082 2.540249 3.495151 4.331275 3.804218 3.787031 1.093194 1.771761 0.000000 7.102539 5.865813 5.616193 6.675954 7.796168 7.962771 7.552304 5.343714 8.659960 8.945783 4.673033 5.778874 6.739419 5.552117 5.175005 6.583728 5.072897 6.767900 7.224379 6.468285 7.632255 3.835758 4.434003 5.540727 3.526033 5.909721 6.353142 4.061686 5.266256 6.916984 3.901603 5.914729 2.721682 2.164750 3.074634 2.764467 3.772346 3.102385 2.572252 1.095037 1.776109 1.773607 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:3.5845,1.2224,-1.8653;2.2368,1.1001,-1.4951;1.8732,.129,-.5672;2.8493,-.7126,-.0288;4.1938,-.6129,-.3785;4.5476,.3714,-1.3101;3.8809,1.9797,-2.5846;1.4871,1.7585,-1.9256;4.9313,-1.2779,.0586;5.5889,.4754,-1.6019;.5199,-.3119,-.043;.9378,-1.3004,1.126;2.3478,-1.6332,.8418;.1643,-2.6136,1.0961;.2549,-3.0917,.1162;.5533,-3.301,1.8539;-.8954,-2.4311,1.2939;.9163,-.6689,2.5187;1.5145,.2459,2.5492;-.1046,-.4195,2.8217;1.3352,-1.3764,3.2405;.0372,-.9225,-.8148;-.4566,.7934,.3232;-.0211,2.0267,.8212;-1.8489,.5998,.1594;-.9135,3.0454,1.164;1.0458,2.1936,.9321;-2.7506,1.6204,.4928;-2.2811,2.8358,.9973;-.5411,3.9902,1.5475;-3.8168,1.4803,.3644;-2.9932,3.6157,1.252;-2.2326,-.6313,-.31;-3.5893,-.8794,-.7391;-4.2774,-.4872,.021;-3.7345,-2.3962,-.7908;-3.5367,-2.8391,.1894;-4.7508,-2.6662,-1.095;-3.0318,-2.8247,-1.5128;-3.862,-.2177,-2.0902;-4.8981,-.3986,-2.3959;-3.7027,.8632,-2.0525;-3.1987,-.6363,-2.8544; 0.4712680 0.2179254 0.1937135 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 -887.227728892862 -887.488100217425 -0.260371324562 -887.751663607584 -0.263563390159 -887.761131461585 -0.009467854001 -887.768641289496 -0.007509827912 -887.768761096505 -0.000119807009 -887.768782673799 -0.000021577294 -887.768783538893 -0.000000865094 -887.768783732277 -0.000000193384 -887.768783739499 -0.000000007222 -887.768783740958 -0.000000001459 -887.768783741040 -0.000000000081 -887.768783741058 -0.000000000019 -887.768783741063 -0.000000000005 -887.768783741 14 8.834222620615e+02 -5.458430359046e+03 1.990540322008e+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= 3.75D+02 2.73D+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= 1.21D+00 2.90D-01. 3 vectors produced by pass 2 Test12= 1.57D-12 3.33D-08 XBig12= 6.09D-03 2.22D-02. 3 vectors produced by pass 3 Test12= 1.57D-12 3.33D-08 XBig12= 2.64D-05 9.42D-04. 3 vectors produced by pass 4 Test12= 1.57D-12 3.33D-08 XBig12= 6.46D-08 3.23D-05. 3 vectors produced by pass 5 Test12= 1.57D-12 3.33D-08 XBig12= 2.29D-10 2.88D-06. 3 vectors produced by pass 6 Test12= 1.57D-12 3.33D-08 XBig12= 8.82D-13 1.73D-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 = 62.5723 Anisotropy = 171.3659 XX= 49.7468 YX= -5.0109 ZX= 29.1190 XY= -7.8465 YY= 60.5807 ZY= 103.0584 XZ= 29.9111 YZ= 107.0991 ZZ= 77.3893 Eigenvalues: -43.1218 54.0225 176.8162 2 C Isotropic = 55.5902 Anisotropy = 179.4838 XX= -1.9681 YX= 48.2007 ZX= -7.9378 XY= 40.6695 YY= 64.0859 ZY= 86.6618 XZ= -14.2932 YZ= 86.1356 ZZ= 104.6528 Eigenvalues: -45.7197 37.2442 175.2461 3 C Isotropic = 49.1443 Anisotropy = 138.5502 XX= -19.0499 YX= -1.0837 ZX= 27.6119 XY= 1.6481 YY= 81.4572 ZY= 51.6702 XZ= 20.0763 YZ= 61.0201 ZZ= 85.0257 Eigenvalues: -25.9475 31.8694 141.5111 4 C Isotropic = 19.4210 Anisotropy = 119.2269 XX= 17.4490 YX= -2.0613 ZX= 18.0483 XY= -27.0234 YY= 15.2782 ZY= 77.4272 XZ= 23.4467 YZ= 78.5342 ZZ= 25.5359 Eigenvalues: -65.1966 24.5541 98.9056 5 C Isotropic = 73.0459 Anisotropy = 147.6549 XX= 28.4056 YX= 35.9616 ZX= -3.6067 XY= 39.8452 YY= 81.0182 ZY= 71.3516 XZ= -9.5317 YZ= 72.7470 ZZ= 109.7140 Eigenvalues: -9.3994 57.0547 171.4825 6 C Isotropic = 52.9857 Anisotropy = 183.5388 XX= -44.1529 YX= 3.1334 ZX= 39.4933 XY= 8.8617 YY= 96.0239 ZY= 67.6204 XZ= 37.8373 YZ= 69.7518 ZZ= 107.0860 Eigenvalues: -54.3182 37.9303 175.3449 7 H Isotropic = 24.5451 Anisotropy = 4.8877 XX= 27.5652 YX= -0.6817 ZX= -0.8373 XY= -0.6594 YY= 23.2923 ZY= -1.7987 XZ= -1.2237 YZ= -1.5499 ZZ= 22.7779 Eigenvalues: 21.1108 24.7210 27.8036 8 H Isotropic = 24.4880 Anisotropy = 9.7663 XX= 25.8484 YX= 2.0226 ZX= -3.4985 XY= 2.2110 YY= 22.9016 ZY= -3.1018 XZ= -5.1582 YZ= -2.0887 ZZ= 24.7140 Eigenvalues: 20.6271 21.8380 30.9989 9 H Isotropic = 24.6680 Anisotropy = 5.9084 XX= 27.6115 YX= 0.3410 ZX= -1.7776 XY= 0.6738 YY= 23.4248 ZY= -2.1816 XZ= -2.0481 YZ= -2.0865 ZZ= 22.9675 Eigenvalues: 20.8587 24.5383 28.6069 10 H Isotropic = 24.1879 Anisotropy = 4.0000 XX= 24.6847 YX= -0.6764 ZX= -0.2654 XY= -0.3196 YY= 24.4194 ZY= -2.9269 XZ= -0.4726 YZ= -2.8043 ZZ= 23.4596 Eigenvalues: 20.9368 24.7725 26.8546 11 C Isotropic = 131.4067 Anisotropy = 36.0289 XX= 131.4658 YX= -7.8898 ZX= -5.7519 XY= 3.4844 YY= 127.0004 ZY= -18.7202 XZ= -8.6967 YZ= -27.0483 ZZ= 135.7537 Eigenvalues: 106.4667 132.3274 155.4259 12 C Isotropic = 90.2144 Anisotropy = 80.1466 XX= 135.4264 YX= -20.2943 ZX= -9.1363 XY= -24.8487 YY= 68.0024 ZY= -1.6150 XZ= -16.6229 YZ= -13.6947 ZZ= 67.2144 Eigenvalues: 52.2720 74.7257 143.6455 13 O Isotropic = 147.4945 Anisotropy = 61.7179 XX= 117.6106 YX= 18.1810 ZX= -13.0095 XY= -5.4153 YY= 158.4218 ZY= -12.5360 XZ= -34.2334 YZ= -24.4445 ZZ= 166.4513 Eigenvalues: 108.0324 145.8114 188.6398 14 C Isotropic = 156.9313 Anisotropy = 39.7943 XX= 149.0460 YX= 17.9861 ZX= 4.2009 XY= 17.6563 YY= 173.8208 ZY= 4.7393 XZ= 3.6106 YZ= -1.1831 ZZ= 147.9272 Eigenvalues: 138.9333 148.3997 183.4608 15 H Isotropic = 30.0785 Anisotropy = 6.6107 XX= 28.4095 YX= 0.8829 ZX= 1.4442 XY= 0.6624 YY= 32.4166 ZY= 3.6997 XZ= 1.2187 YZ= 2.1031 ZZ= 29.4095 Eigenvalues: 27.1195 28.6304 34.4856 16 H Isotropic = 30.1532 Anisotropy = 9.3079 XX= 27.5683 YX= 0.2680 ZX= 1.0243 XY= -0.6966 YY= 33.7410 ZY= -4.3097 XZ= 2.0269 YZ= -4.1337 ZZ= 29.1505 Eigenvalues: 25.7871 28.3141 36.3585 17 H Isotropic = 29.9131 Anisotropy = 8.2541 XX= 35.2135 YX= 0.9328 ZX= 0.7873 XY= 1.1753 YY= 28.8866 ZY= -1.3885 XZ= 0.9877 YZ= -2.9166 ZZ= 25.6392 Eigenvalues: 24.4177 29.9057 35.4158 18 C Isotropic = 161.6830 Anisotropy = 24.8043 XX= 158.7858 YX= -5.0977 ZX= 6.0214 XY= -5.4615 YY= 153.6279 ZY= 10.6028 XZ= -0.8589 YZ= 12.8330 ZZ= 172.6353 Eigenvalues: 145.4539 161.3759 178.2192 19 H Isotropic = 30.4113 Anisotropy = 5.8983 XX= 28.0601 YX= 2.4187 ZX= 1.5342 XY= 0.7935 YY= 31.8104 ZY= 1.9574 XZ= 3.4471 YZ= 0.8827 ZZ= 31.3634 Eigenvalues: 26.6016 30.2888 34.3435 20 H Isotropic = 31.4744 Anisotropy = 5.4128 XX= 32.2611 YX= -2.2544 ZX= -2.4050 XY= -3.7908 YY= 28.9977 ZY= 0.5616 XZ= -1.3866 YZ= -1.9128 ZZ= 33.1645 Eigenvalues: 26.8022 32.5381 35.0829 21 H Isotropic = 30.6903 Anisotropy = 9.4063 XX= 28.2329 YX= -1.6320 ZX= 2.6778 XY= -1.3889 YY= 29.3587 ZY= -1.6805 XZ= 3.0663 YZ= -4.0431 ZZ= 34.4793 Eigenvalues: 26.9966 28.1131 36.9611 22 H Isotropic = 26.2360 Anisotropy = 8.8043 XX= 30.7589 YX= 0.4996 ZX= 1.4622 XY= 3.2721 YY= 24.0412 ZY= -0.8089 XZ= 3.7424 YZ= 1.8116 ZZ= 23.9079 Eigenvalues: 23.0047 23.5978 32.1055 23 C Isotropic = 52.2342 Anisotropy = 165.1907 XX= -1.0216 YX= 18.2498 ZX= -1.0312 XY= 32.4242 YY= 20.4009 ZY= -53.0442 XZ= -0.8688 YZ= -64.2244 ZZ= 137.3232 Eigenvalues: -25.8445 20.1857 162.3613 24 C Isotropic = 49.8849 Anisotropy = 184.8620 XX= -53.7750 YX= -11.8043 ZX= -12.6498 XY= -12.8682 YY= 45.1777 ZY= -49.0377 XZ= -19.2444 YZ= -36.3746 ZZ= 158.2519 Eigenvalues: -57.5011 34.0295 173.1262 25 C Isotropic = 23.6114 Anisotropy = 135.0358 XX= 7.2205 YX= -21.4348 ZX= -15.4979 XY= -26.7280 YY= -29.4303 ZY= -56.8520 XZ= -21.1790 YZ= -49.4031 ZZ= 93.0438 Eigenvalues: -61.5502 18.7491 113.6352 26 C Isotropic = 63.2695 Anisotropy = 171.3970 XX= 44.8382 YX= -23.4148 ZX= -16.3446 XY= -27.6813 YY= -2.9655 ZY= -71.5210 XZ= -18.1519 YZ= -73.7316 ZZ= 147.9358 Eigenvalues: -42.6487 54.9231 177.5342 27 H Isotropic = 24.1112 Anisotropy = 10.7428 XX= 21.3083 YX= -1.6562 ZX= -1.1428 XY= -3.0755 YY= 29.4359 ZY= 3.3974 XZ= -3.6814 YZ= 2.2709 ZZ= 21.5893 Eigenvalues: 19.0260 22.0344 31.2731 28 C Isotropic = 71.7424 Anisotropy = 162.7358 XX= -14.1560 YX= -1.1922 ZX= -13.7894 XY= -9.9491 YY= 60.5137 ZY= -45.4854 XZ= -14.6511 YZ= -25.5933 ZZ= 168.8694 Eigenvalues: -16.2338 51.2280 180.2329 29 C Isotropic = 53.2156 Anisotropy = 182.6512 XX= 2.2836 YX= 47.0136 ZX= 6.7801 XY= 48.6094 YY= 6.8429 ZY= -62.4110 XZ= 5.8831 YZ= -63.6248 ZZ= 150.5204 Eigenvalues: -55.4506 40.1143 174.9831 30 H Isotropic = 24.5028 Anisotropy = 5.1079 XX= 26.7673 YX= -1.1820 ZX= -0.0283 XY= -1.7897 YY= 25.3865 ZY= 1.5114 XZ= -0.6168 YZ= 1.5405 ZZ= 21.3545 Eigenvalues: 20.8370 24.7633 27.9080 31 H Isotropic = 24.4722 Anisotropy = 9.1662 XX= 23.1839 YX= -0.5347 ZX= 0.0614 XY= -1.8459 YY= 28.9078 ZY= 4.1310 XZ= 0.6870 YZ= 3.3942 ZZ= 21.3248 Eigenvalues: 19.5925 23.2411 30.5830 32 H Isotropic = 24.0680 Anisotropy = 4.6086 XX= 25.5899 YX= 1.0519 ZX= 0.8642 XY= 1.0766 YY= 25.2739 ZY= 1.9139 XZ= 0.6268 YZ= 2.0354 ZZ= 21.3402 Eigenvalues: 20.5036 24.5600 27.1404 33 O Isotropic = 175.6984 Anisotropy = 109.9759 XX= 109.2109 YX= -13.2849 ZX= -15.0647 XY= -8.6048 YY= 172.2697 ZY= -27.3937 XZ= 38.8435 YZ= 2.3206 ZZ= 245.6147 Eigenvalues: 106.6815 171.3981 249.0157 34 C Isotropic = 115.2482 Anisotropy = 63.3527 XX= 146.2040 YX= 13.7635 ZX= 20.5750 XY= 16.5397 YY= 100.8038 ZY= -6.2701 XZ= 24.9093 YZ= -11.5479 ZZ= 98.7367 Eigenvalues: 79.7064 108.5549 157.4833 35 H Isotropic = 26.8328 Anisotropy = 4.4654 XX= 29.2774 YX= -0.7790 ZX= -2.1964 XY= 1.1575 YY= 26.6186 ZY= 1.9050 XZ= -0.9959 YZ= 1.5254 ZZ= 24.6025 Eigenvalues: 23.2522 27.4365 29.8098 36 C Isotropic = 163.7976 Anisotropy = 34.2937 XX= 155.4237 YX= 3.0121 ZX= 3.0657 XY= 5.9024 YY= 185.8801 ZY= -4.8934 XZ= 5.4375 YZ= -0.8708 ZZ= 150.0888 Eigenvalues: 147.1628 157.5698 186.6600 37 H Isotropic = 30.1796 Anisotropy = 7.8482 XX= 28.1866 YX= 0.9235 ZX= 1.1328 XY= 0.7078 YY= 31.5957 ZY= -4.5779 XZ= 0.8659 YZ= -3.8505 ZZ= 30.7565 Eigenvalues: 26.1328 28.9943 35.4117 38 H Isotropic = 30.4557 Anisotropy = 10.2888 XX= 34.0479 YX= 4.0205 ZX= 1.9076 XY= 4.5394 YY= 30.7159 ZY= 0.5570 XZ= 2.1703 YZ= 0.2214 ZZ= 26.6034 Eigenvalues: 25.9099 28.1424 37.3149 39 H Isotropic = 30.3139 Anisotropy = 5.8674 XX= 30.2109 YX= -1.1971 ZX= -1.0852 XY= -1.7347 YY= 31.7470 ZY= 3.1592 XZ= -0.8456 YZ= 2.3758 ZZ= 28.9838 Eigenvalues: 27.2711 29.4450 34.2255 40 C Isotropic = 167.1462 Anisotropy = 32.6086 XX= 163.6582 YX= -2.3094 ZX= 2.9994 XY= -0.2751 YY= 155.9907 ZY= -14.3640 XZ= 0.2648 YZ= -15.7652 ZZ= 181.7897 Eigenvalues: 149.0408 163.5126 188.8853 41 H Isotropic = 30.6502 Anisotropy = 10.6625 XX= 34.9337 YX= -0.1198 ZX= 4.3750 XY= -0.4061 YY= 27.5398 ZY= -1.0341 XZ= 5.2316 YZ= -0.2274 ZZ= 29.4772 Eigenvalues: 26.5114 27.6808 37.7586 42 H Isotropic = 29.9646 Anisotropy = 6.2241 XX= 26.4596 YX= -0.0640 ZX= 2.0551 XY= -0.5138 YY= 33.6238 ZY= -0.8313 XZ= 4.4699 YZ= -1.2855 ZZ= 29.8103 Eigenvalues: 24.4571 31.3227 34.1140 43 H Isotropic = 30.8750 Anisotropy = 6.9830 XX= 29.6670 YX= -1.1713 ZX= -1.4628 XY= -0.3475 YY= 28.0485 ZY= -0.1803 XZ= -1.6094 YZ= 2.3224 ZZ= 34.9094 Eigenvalues: 27.7156 29.3791 35.5303 End of Minotr F.D. properties file 721 does not exist. PT9455S Wed Oct 1 18:25:48 2025 -19.24930 -19.24429 -10.30850 -10.30561 -10.30081 -10.29260 -10.25763 -10.25207 -10.24365 -10.24353 -10.24213 -10.24159 -10.24126 -10.24086 -10.23759 -10.23522 -10.23411 -10.22739 -10.22706 -10.22240 -10.22206 -1.09691 -1.09435 -0.89154 -0.87964 -0.84215 -0.82167 -0.79762 -0.77275 -0.76331 -0.75594 -0.71844 -0.71614 -0.70418 -0.65776 -0.64075 -0.62598 -0.60105 -0.59600 -0.58443 -0.55437 -0.52889 -0.50944 -0.50695 -0.49292 -0.48846 -0.48044 -0.47411 -0.46319 -0.45409 -0.44933 -0.44678 -0.42900 -0.42131 -0.41782 -0.41352 -0.40904 -0.40572 -0.40027 -0.39514 -0.38983 -0.38349 -0.37948 -0.37425 -0.37212 -0.37044 -0.36128 -0.35032 -0.34135 -0.33954 -0.33127 -0.32774 -0.27176 -0.25983 -0.23853 -0.22813 -0.02097 -0.01122 -0.00291 0.00333 0.00648 0.01311 0.01499 0.01985 0.02617 0.03209 0.03435 0.03575 0.04259 0.04510 0.04853 0.05320 0.05588 0.06322 0.06396 0.06736 0.07089 0.07528 0.07857 0.08238 0.08779 0.09033 0.09453 0.10113 0.10456 0.10689 0.10826 0.11262 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0.62017 0.62575 0.63314 0.63531 0.63638 0.64361 0.64471 0.64917 0.65302 0.65430 0.66206 0.66477 0.66696 0.67083 0.67332 0.67878 0.68039 0.68884 0.69126 0.70111 0.70435 0.70487 0.70931 0.71642 0.71762 0.71901 0.72388 0.72638 0.72764 0.73490 0.73692 0.74268 0.75102 0.75691 0.75901 0.76255 0.76827 0.77275 0.77478 0.78151 0.78923 0.79464 0.79946 0.80134 0.80520 0.81297 0.81492 0.81821 0.82228 0.82287 0.82873 0.83084 0.83689 0.84367 0.84698 0.85163 0.85809 0.85938 0.86785 0.87808 0.88526 0.88627 0.89930 0.89955 0.90646 0.91135 0.91498 0.92546 0.93395 0.94169 0.96005 0.97143 0.97468 0.98310 0.99113 0.99770 1.00334 1.02090 1.02261 1.03811 1.04197 1.04564 1.05834 1.07289 1.07461 1.07656 1.09873 1.10378 1.11281 1.11914 1.12550 1.12950 1.13685 1.15143 1.16324 1.17220 1.17570 1.18308 1.19097 1.19402 1.20495 1.20902 1.21988 1.22686 1.23236 1.23584 1.24610 1.25375 1.26084 1.26402 1.27443 1.28472 1.28918 1.29682 1.30678 1.31215 1.31289 1.31962 1.32181 1.32592 1.33973 1.34704 1.35017 1.35526 1.35752 1.36848 1.37524 1.37748 1.38010 1.39035 1.39235 1.39800 1.40521 1.42077 1.43338 1.43791 1.44012 1.44583 1.45189 1.46394 1.47314 1.48244 1.48927 1.50071 1.50747 1.51175 1.51898 1.52433 1.53228 1.53990 1.55872 1.56318 1.57536 1.58960 1.59904 1.60765 1.62368 1.62956 1.63565 1.63978 1.64836 1.65686 1.67258 1.67840 1.68794 1.69285 1.69938 1.70926 1.71777 1.72479 1.75665 1.76561 1.78980 1.80946 1.82413 1.82552 1.83573 1.84781 1.85515 1.85956 1.87785 1.88976 1.90487 1.90670 1.93882 1.94509 1.96048 1.96748 1.97781 1.98355 1.98927 2.01125 2.01830 2.02947 2.04023 2.05607 2.06516 2.09327 2.11528 2.13879 2.14344 2.15581 2.15976 2.18882 2.20495 2.21125 2.23358 2.25894 2.26808 2.28224 2.28700 2.29677 2.30435 2.32290 2.33095 2.33682 2.34328 2.35350 2.36549 2.37071 2.38028 2.39882 2.40620 2.41185 2.42367 2.42897 2.43914 2.44131 2.44797 2.46036 2.46412 2.47987 2.48126 2.49457 2.50319 2.52353 2.54969 2.57165 2.59606 2.60870 2.65617 2.66979 2.67127 2.68431 2.70571 2.71186 2.71506 2.72466 2.72678 2.72877 2.74175 2.75664 2.75936 2.77065 2.78279 2.78867 2.79163 2.79518 2.80754 2.81637 2.83322 2.84941 2.87767 2.88478 2.88819 2.89099 2.89481 2.89941 2.90449 2.92227 2.94000 2.95037 2.95932 2.96615 2.97693 2.99179 2.99481 3.01902 3.04182 3.07718 3.08018 3.09689 3.10784 3.12809 3.15140 3.15569 3.16088 3.16415 3.18390 3.19665 3.20230 3.22191 3.22699 3.23821 3.25699 3.26617 3.26966 3.27599 3.27882 3.29394 3.30537 3.30971 3.31734 3.31934 3.32790 3.33689 3.35006 3.35620 3.36477 3.36837 3.38051 3.39333 3.39486 3.41101 3.41570 3.43197 3.43813 3.44499 3.45169 3.45849 3.47242 3.48324 3.49337 3.49808 3.50214 3.50817 3.51460 3.52677 3.54153 3.54896 3.55143 3.55889 3.56720 3.57460 3.57764 3.58855 3.59454 3.59863 3.60443 3.60998 3.61541 3.61937 3.62994 3.63219 3.64262 3.64517 3.65113 3.65281 3.66388 3.67586 3.68355 3.68814 3.68974 3.69505 3.69752 3.70276 3.71808 3.72114 3.73777 3.74636 3.75101 3.77656 3.78052 3.79325 3.79983 3.80523 3.81569 3.82354 3.82896 3.83451 3.84794 3.86362 3.86978 3.88265 3.89942 3.91501 3.92817 3.95157 3.95611 3.96419 3.96930 3.98998 3.99769 4.00031 4.01139 4.02456 4.03540 4.08708 4.10239 4.11526 4.13193 4.16271 4.18466 4.19301 4.19747 4.20851 4.22784 4.24103 4.24539 4.27361 4.27949 4.29217 4.29346 4.31270 4.34658 4.37407 4.40312 4.41632 4.45212 4.48277 4.51438 4.53554 4.57131 4.58333 4.60257 4.65232 4.67073 4.70417 4.83987 4.85872 4.88251 5.02656 5.19990 5.25840 5.30619 5.30904 5.60004 5.62240 5.98650 6.00383 7.03408 7.05710 7.12829 7.14619 7.17208 7.19802 7.42148 7.53881 7.60203 7.62336 23.78247 23.80110 23.96015 23.97257 24.05366 24.09434 24.10448 24.11547 24.12099 24.12788 24.14140 24.15573 24.16481 24.20641 24.22819 24.25162 24.28325 24.31302 24.45551 50.21090 50.21553 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 -0.246960 -0.538527 0.831945 0.180707 -0.565179 -0.183776 0.120304 0.136592 0.125465 0.124784 0.120630 0.293329 -0.356697 -0.568326 0.180956 0.167788 0.180223 -0.690476 0.185109 0.174666 0.173599 0.143864 1.033948 -0.471462 0.373989 -0.475513 0.149655 -0.499313 -0.391993 0.121761 0.133022 0.123824 -0.290690 0.244066 0.123850 -0.656957 0.165430 0.167721 0.174193 -0.517486 0.166502 0.168437 0.166995 -0.00000 -4.0920 0.1991 -0.3766 4.1141 -111.6481 -122.8514 -125.8102 4.5330 1.4140 0.1557 8.4551 -2.7481 -5.7070 4.5330 1.4140 0.1557 -58.5648 -0.0084 0.1790 -19.7749 -3.7348 -20.8666 -5.9270 -4.5555 7.0586 -11.7133 -4833.5924 -1991.8781 -1300.8402 11.4387 2.2574 -6.0938 37.0518 49.3246 -40.1742 -1215.8010 -1109.4728 -529.1604 -4.3148 -16.4490 37.5309 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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=-887.7687837 RMSD=3.659e-09 Dipole=-1.6098974,0.0783461,-0.1481528 Quadrupole=6.2861791,-2.0431693,-4.2430097,3.3701698,1.051251,0.1157616 PG=C01 [X(C19H22O2)] 0 3.584548 1.222365 -1.865287 0 2.236786 1.100086 -1.495095 0 1.873224 0.128975 -0.567218 0 2.849274 -0.712558 -0.028766 0 4.193819 -0.612919 -0.378539 0 4.547577 0.371417 -1.310113 0 3.880853 1.979743 -2.584583 0 1.487127 1.758516 -1.925618 0 4.931329 -1.277851 0.058591 0 5.588881 0.475432 -1.601882 0 0.519894 -0.31193 -0.043019 0 0.937818 -1.300361 1.125991 0 2.347844 -1.633196 0.841762 0 0.164284 -2.613612 1.096124 0 0.254889 -3.091672 0.116225 0 0.553255 -3.300989 1.853875 0 -0.895434 -2.431104 1.293859 0 0.916278 -0.66892 2.518702 0 1.514522 0.245941 2.549171 0 -0.10464 -0.419476 2.821727 0 1.335177 -1.376437 3.240467 0 0.03721 -0.922505 -0.814824 0 -0.456552 0.793358 0.323154 0 -0.021086 2.026721 0.821247 0 -1.848901 0.599847 0.159364 0 -0.913535 3.045418 1.163982 0 1.045803 2.193603 0.93213 0 -2.750557 1.620442 0.492754 0 -2.281135 2.835817 0.997309 0 -0.541063 3.990181 1.547511 0 -3.816806 1.480276 0.364373 0 -2.993202 3.615685 1.251952 0 -2.232552 -0.631261 -0.309976 0 -3.589285 -0.879441 -0.739079 0 -4.277412 -0.48719 0.020956 0 -3.734497 -2.396155 -0.790818 0 -3.536727 -2.839056 0.189367 0 -4.750769 -2.666229 -1.094965 0 -3.031826 -2.824668 -1.512793 0 -3.861952 -0.217678 -2.090207 0 -4.898104 -0.398612 -2.395914 0 -3.702688 0.863193 -2.052452 0 -3.198736 -0.636346 -2.854385