Gaussian 16 30-Sep-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 42 42 73 73 672 (5D, 7F) 6-311+G(2d,p) 120 C1[X(C18H22O2)] RmPW1PW91 6-311+G(2d,p) SP #p nmr=giao mPW1PW91/6-311+G(2d,p) scrf=(solvent=chloroform) 248.1914 0 1 AuxInfo=1/0/N:35,39,6,17,5,20,1,15,4,19,11,24,29,33,2,14,3,16,27,32/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3/rA:42nC3C3C3C3C3C3HHHHCHHC3C3C3C3HC3C3HHHCHHOHCHHOCHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s11;s11;s11;s14;s14;s15;s15;s16;s17s19;s17;s19;s20;s3;s24;s24;s24;s27;s16;s29;s29;s29;s32;s33;s33;s35;s35;s35;s33;s39;s39;s39;/rC:2.9704,.5255,1.4747;2.0286,-.0783,.6313;2.4938,-.7995,-.4923;3.8722,-.8844,-.7328;4.7995,-.2755,.1166;4.3431,.4333,1.2279;2.6195,1.081,2.3412;4.2226,-1.4354,-1.6031;5.863,-.3551,-.0888;5.0482,.9119,1.9016;.5508,.0485,.9448;.4456,.2293,2.023;.0471,-.9047,.7633;-.2068,1.1513,.2046;.4366,2.0177,-.6879;-1.5939,1.3243,.433;-.2589,3.0334,-1.3524;1.5017,1.9049,-.8631;-2.2766,2.3469,-.2368;-1.6235,3.2026,-1.1281;.2707,3.6884,-2.0386;-3.3409,2.4759,-.0528;-2.1754,3.9876,-1.6368;1.5401,-1.5061,-1.4333;.6971,-.8641,-1.7003;2.0672,-1.7655,-2.3618;.9428,-2.6795,-.8593;1.6485,-3.2501,-.5261;-2.3567,.4508,1.415;-1.8692,.4637,2.396;-3.366,.8629,1.5521;-2.4152,-.9324,1.0688;-3.2003,-1.2727,-.089;-2.9545,-.5716,-.9009;-2.7678,-2.6779,-.4944;-2.9946,-3.3885,.3085;-3.3029,-2.9958,-1.396;-1.6929,-2.7149,-.6912;-4.701,-1.1939,.2088;-5.0137,-.1865,.5016;-5.2774,-1.4701,-.6812;-4.9628,-1.8839,1.0186; g16 Output=6_memb_NMR_SP_Opt134.log nprocshared=64 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 6-membered Ring *REMEMBER TO FILTER BY DELTA G NOT ELECTRONIC ENERGY 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 12 12 12 12 12 12 1 1 1 1 12 1 1 12 12 12 12 1 12 12 1 1 1 12 1 1 16 1 12 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 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 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 1 1 0 0 0 0 1 0 0 1 1 1 0 1 1 0 1 0 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 (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 712 A 672 A 1016 712 1541.5249412284 42 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= 672 RedAO= T EigKep= 1.38D-06 NBF= 672 NBsUse= 668 1.00D-06 EigRej= 7.37D-07 NBFU= 668 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 0 248.1914 AuxInfo=1/0/N:35,39,6,17,5,20,1,15,4,19,11,24,29,33,2,14,3,16,27,32/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3/rA:42nC3C3C3C3C3C3HHHHCHHC3C3C3C3HC3C3HHHCHHOHCHHOCHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s11;s11;s11;s14;s14;s15;s15;s16;s17s19;s17;s19;s20;s3;s24;s24;s24;s27;s16;s29;s29;s29;s32;s33;s33;s35;s35;s35;s33;s39;s39;s39;/rC:2.9704,.5255,1.4747;2.0286,-.0783,.6313;2.4938,-.7995,-.4923;3.8722,-.8844,-.7328;4.7995,-.2755,.1166;4.3431,.4332,1.2279;2.6195,1.081,2.3412;4.2226,-1.4354,-1.6031;5.863,-.3551,-.0888;5.0482,.9119,1.9016;.5508,.0485,.9448;.4457,.2293,2.023;.0471,-.9047,.7633;-.2068,1.1513,.2046;.4366,2.0177,-.6879;-1.5939,1.3243,.433;-.2589,3.0334,-1.3524;1.5017,1.9049,-.8631;-2.2766,2.3469,-.2368;-1.6235,3.2025,-1.1281;.2707,3.6884,-2.0386;-3.3409,2.4759,-.0528;-2.1754,3.9876,-1.6368;1.5401,-1.5061,-1.4333;.6971,-.8641,-1.7003;2.0672,-1.7655,-2.3618;.9428,-2.6795,-.8593;1.6485,-3.2501,-.5261;-2.3567,.4508,1.415;-1.8692,.4637,2.396;-3.366,.8629,1.5521;-2.4152,-.9324,1.0688;-3.2003,-1.2727,-.089;-2.9545,-.5716,-.9009;-2.7678,-2.6779,-.4944;-2.9946,-3.3885,.3085;-3.3029,-2.9958,-1.396;-1.6929,-2.7149,-.6912;-4.701,-1.1939,.2088;-5.0137,-.1865,.5016;-5.2774,-1.4701,-.6812;-4.9628,-1.8838,1.0185; 0.000000 1.401014 0.000000 2.419082 1.413895 0.000000 2.770219 2.430946 1.401817 0.000000 2.414836 2.825157 2.441643 1.397185 0.000000 1.397757 2.444279 2.810487 2.408797 1.394818 0.000000 1.087476 2.148647 3.403070 3.857690 3.397276 2.151779 0.000000 3.858203 3.412879 2.151010 1.087996 2.153043 3.394233 4.945674 0.000000 3.403981 3.911238 3.422272 2.158276 1.086106 2.159926 4.299789 2.480140 0.000000 2.156070 3.422255 3.896742 3.398471 2.158203 1.086313 2.474013 4.298154 2.496178 0.000000 2.522495 1.516004 2.561148 3.836181 4.340752 3.822296 2.700995 4.709067 5.426855 4.678411 0.000000 2.600567 2.130068 3.402965 4.536098 4.779651 3.982985 2.356264 5.494081 5.843734 4.654477 1.098349 0.000000 3.331250 2.150962 2.752039 4.107295 4.837233 4.523430 3.612401 4.828623 5.903599 5.441159 1.093262 1.741160 0.000000 3.478381 2.586663 3.403551 4.654110 5.206344 4.718493 3.543644 5.438519 6.260782 5.527351 1.528967 2.140584 2.145601 0.000000 3.650187 2.944193 3.493865 4.497552 4.994128 4.630564 3.849423 5.205302 5.952766 5.403285 2.560543 3.247688 3.286067 1.400441 0.000000 4.749341 3.889629 4.698492 6.009639 6.598099 6.055922 4.631716 6.752232 7.661473 6.815010 2.547392 2.808341 2.787560 1.416421 2.420769 0.000000 4.970977 4.341752 4.796714 5.727095 6.220510 5.881991 5.073446 6.333781 7.110332 6.576845 3.852559 4.444402 4.480933 2.443269 1.398899 2.809092 0.000000 3.086227 2.538455 2.904337 3.662814 4.072987 3.822502 3.492229 4.371244 4.972704 4.605102 2.760158 3.500308 3.557319 2.150994 1.085335 3.405838 2.147777 0.000000 5.811845 5.016957 5.720264 6.963829 7.554646 7.044708 5.676235 7.642720 8.577619 7.764293 3.830482 4.123249 4.119795 2.430739 2.770027 1.400137 2.405591 3.855274 0.000000 5.919866 5.215097 5.776874 6.860162 7.409496 6.987139 5.877043 7.477422 8.353694 7.677064 4.355696 4.801127 4.820571 2.826834 2.416882 2.442513 1.393145 3.394251 1.397573 0.000000 5.443829 4.940308 5.241575 5.965421 6.392756 6.152281 5.612309 6.485335 7.171126 6.786631 4.714612 5.337833 5.384911 3.420106 2.154773 3.895482 1.086468 2.465398 3.396329 2.157083 0.000000 6.780134 5.985299 6.705595 7.986429 8.594479 8.053395 6.572905 8.654907 9.629533 8.754599 4.693907 4.867669 4.855255 3.412302 3.857790 2.148093 3.390907 4.943026 1.087778 2.152635 4.296198 0.000000 6.938779 6.272930 6.784358 7.818396 8.360489 7.958084 6.874840 8.387124 9.266674 8.611641 5.441776 5.864177 5.885145 3.912949 3.406346 3.422792 2.159675 4.296231 2.159223 1.086141 2.496904 2.480432 0.000000 3.824879 2.557348 1.514666 2.513118 3.813136 4.324332 4.701593 2.688717 4.671150 5.410608 3.008459 4.019424 2.723220 3.577148 3.767037 4.616954 4.883664 3.458470 5.553766 5.680887 5.381457 6.448754 6.635297 0.000000 4.144818 2.797661 2.165985 3.319307 4.525178 4.852926 4.879803 3.572777 5.435304 5.921119 2.801874 3.888661 2.548227 2.916718 3.065528 3.819486 4.028083 3.002535 4.614633 4.716952 4.584870 5.493174 5.638625 1.092773 0.000000 4.558898 3.436169 2.147156 2.586147 3.978475 4.785450 5.525050 2.308733 4.643703 5.850771 4.064934 5.082876 3.819452 4.501676 4.446748 5.546299 5.427643 4.004667 6.347902 6.310642 5.751202 7.250408 7.184945 1.098742 1.768439 0.000000 4.453218 3.188640 2.464681 3.437978 4.648174 5.060420 5.214970 3.585763 5.495888 6.113504 3.294021 4.125094 2.566161 4.138650 4.727541 4.912784 5.858753 4.618306 6.001402 6.423130 6.510954 6.751230 7.401242 1.436395 2.015799 2.087402 0.000000 4.472869 3.397784 2.592545 3.253335 4.380657 4.889270 5.284239 3.328490 5.131711 5.896971 3.774882 4.477926 3.119009 4.832028 5.407894 5.688460 6.618476 5.168076 6.842283 7.259841 7.233876 7.609598 8.260809 1.968885 2.824386 2.397771 0.966760 0.000000 5.328013 4.486112 5.359873 6.722730 7.309204 6.702487 5.100722 7.480180 8.394924 7.435209 2.972639 2.876116 2.835584 2.564734 3.831414 1.519567 4.327694 4.710754 2.515909 3.817986 5.414115 2.687772 4.674940 5.208401 4.556240 6.224712 5.085085 5.788493 0.000000 4.926954 4.312875 5.382720 6.676123 7.086151 6.321289 4.531247 7.530526 8.162848 6.949539 2.852177 2.356408 2.865403 2.835227 4.152346 2.160935 4.821494 4.905258 3.262468 4.470002 5.885882 3.494496 5.364215 5.492472 5.012814 6.565170 5.327696 5.891170 1.095551 0.000000 6.345897 5.552995 6.424983 7.788818 8.368513 7.727917 6.041197 8.533683 9.452570 8.421619 4.046421 3.892548 3.923800 3.446700 4.561902 2.146077 4.775076 5.532954 2.566947 3.961578 5.839748 2.275589 4.620659 6.212491 5.483546 7.193543 6.076978 6.810407 1.098779 1.764047 0.000000 5.594274 4.546299 5.152978 6.540638 7.306872 6.896808 5.569651 7.173017 8.378708 7.732920 3.126508 3.231859 2.481413 3.156886 4.463422 2.484259 5.122479 5.208142 3.532370 4.748820 6.182417 3.705627 5.620007 4.715355 4.166416 5.705731 4.248111 4.942637 1.427080 2.002189 2.088239 0.000000 6.614921 5.411799 5.727973 7.112397 8.064361 7.845281 6.731692 7.577492 9.109682 8.762037 4.109177 4.473238 3.377579 3.863071 4.940911 3.097964 5.365701 5.727589 3.738519 4.857369 6.360946 3.751410 5.578266 4.932933 4.237128 5.758094 4.442789 5.254792 2.438015 3.310889 2.698392 1.439652 0.000000 6.477049 5.236673 5.468335 6.835935 7.826074 7.667929 6.656695 7.262864 8.857474 8.608030 4.009776 4.555431 3.448262 3.426479 4.271947 2.687962 4.523991 5.098262 3.068962 4.008463 5.462994 3.186876 4.683529 4.621507 3.749483 5.364413 4.431020 5.338775 2.601151 3.622059 2.871336 2.073814 1.100515 0.000000 6.860552 5.570581 5.586856 6.882107 7.962978 7.950561 7.154931 7.185978 8.947130 8.928487 4.529692 5.011595 3.556730 4.659460 5.688125 4.272709 6.296857 6.274292 5.055364 6.024223 7.221317 5.204396 6.788651 4.562148 4.092653 5.262802 3.728529 4.453348 3.688325 4.362553 4.133240 2.369551 1.525197 2.153277 0.000000 7.229208 6.024501 6.121001 7.382943 8.394960 8.324271 7.458281 7.717267 9.371058 9.258410 4.978746 5.278605 3.953279 5.328448 6.480195 4.918106 7.175205 7.043363 5.805819 6.883724 8.139628 5.885726 7.672177 5.209733 4.902709 5.948670 4.167707 4.719569 4.046148 4.523667 4.445089 2.635526 2.162627 3.065764 1.095892 0.000000 7.745666 6.406802 6.264332 7.508646 8.679658 8.780939 8.103162 7.688303 9.627856 9.792085 5.440417 6.011887 4.500910 5.417235 6.294486 4.992922 6.754223 6.883659 5.562536 6.427445 7.606732 5.634321 7.077988 5.067104 4.542772 5.593235 4.291158 5.033645 4.547076 5.329433 4.856445 3.334772 2.165186 2.498631 1.095529 1.776084 0.000000 6.077629 4.748697 4.608284 5.858532 6.982384 7.072961 6.496153 6.120535 7.938680 8.081946 3.917482 4.539642 2.901710 4.237682 5.189588 4.193834 5.961225 5.619309 5.115515 5.933916 6.831753 5.483392 6.786035 3.530482 3.186798 4.222626 2.641291 3.388013 3.859767 4.434507 4.542244 2.606974 2.171393 2.495807 1.093414 1.774151 1.779841 0.000000 7.963068 6.834584 7.239660 8.630354 9.545260 9.245715 7.956875 9.108892 10.601479 10.116701 5.446754 5.639619 4.789194 5.069369 6.124853 4.005737 6.327742 7.016091 4.314389 5.530630 7.321645 3.922520 6.052573 6.461143 5.735275 7.262509 5.933051 6.714540 3.107355 3.943414 2.795916 2.456172 1.531990 2.160831 2.536589 2.781722 2.788769 3.488884 0.000000 8.074711 7.044390 7.597798 8.998379 9.821179 9.405461 7.953385 9.555027 10.894067 10.218081 5.587108 5.682654 5.118287 4.998489 5.998284 3.739317 6.034362 6.977624 3.802020 5.063166 7.028024 3.192849 5.481993 6.959771 6.158001 7.799490 6.599074 7.404573 2.880995 3.728197 2.218062 2.762301 2.194762 2.521082 3.499076 3.790369 3.797398 4.340898 1.094704 0.000000 8.755369 7.552307 7.802323 9.168449 10.178731 9.991060 8.831904 9.544620 11.211696 10.906965 6.238382 6.553894 5.545872 5.776433 6.694316 4.755814 6.776199 7.574904 4.875599 5.948460 7.696350 4.440219 6.349958 6.858967 6.090984 7.540198 6.339187 7.152661 4.075984 4.982348 3.752798 3.397528 2.168799 2.500241 2.791370 3.141776 2.595683 3.794498 1.095681 1.765209 0.000000 8.303595 7.231199 7.685011 9.062211 9.934925 9.592364 8.248059 9.562694 10.989169 10.431514 5.842903 5.892876 5.111125 5.700391 6.876596 4.688767 7.206076 7.725598 5.166319 6.452197 8.233227 4.773467 7.021015 6.960081 6.361332 7.801413 6.247880 6.925495 3.521283 4.120517 3.221650 2.719904 2.169436 3.072386 2.781677 2.577205 3.133995 3.782356 1.095513 1.775046 1.777403 0.000000 C18H22O2 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 0 248.1914 AuxInfo=1/0/N:35,39,6,17,5,20,1,15,4,19,11,24,29,33,2,14,3,16,27,32/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3/rA:42nC3C3C3C3C3C3HHHHCHHC3C3C3C3HC3C3HHHCHHOHCHHOCHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s11;s11;s11;s14;s14;s15;s15;s16;s17s19;s17;s19;s20;s3;s24;s24;s24;s27;s16;s29;s29;s29;s32;s33;s33;s35;s35;s35;s33;s39;s39;s39;/rC:2.9704,.5255,1.4747;2.0286,-.0783,.6313;2.4938,-.7995,-.4923;3.8722,-.8844,-.7328;4.7995,-.2755,.1166;4.3431,.4332,1.2279;2.6195,1.081,2.3412;4.2226,-1.4354,-1.6031;5.863,-.3551,-.0888;5.0482,.9119,1.9016;.5508,.0485,.9448;.4457,.2293,2.023;.0471,-.9047,.7633;-.2068,1.1513,.2046;.4366,2.0177,-.6879;-1.5939,1.3243,.433;-.2589,3.0334,-1.3524;1.5017,1.9049,-.8631;-2.2766,2.3469,-.2368;-1.6235,3.2025,-1.1281;.2707,3.6884,-2.0386;-3.3409,2.4759,-.0528;-2.1754,3.9876,-1.6368;1.5401,-1.5061,-1.4333;.6971,-.8641,-1.7003;2.0672,-1.7655,-2.3618;.9428,-2.6795,-.8593;1.6485,-3.2501,-.5261;-2.3567,.4508,1.415;-1.8692,.4637,2.396;-3.366,.8629,1.5521;-2.4152,-.9324,1.0688;-3.2003,-1.2727,-.089;-2.9545,-.5716,-.9009;-2.7678,-2.6779,-.4944;-2.9946,-3.3885,.3085;-3.3029,-2.9958,-1.396;-1.6929,-2.7149,-.6912;-4.701,-1.1939,.2088;-5.0137,-.1865,.5016;-5.2774,-1.4701,-.6812;-4.9628,-1.8838,1.0185; 0.4915797 0.2290146 0.1839935 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= 712 712 712 712 712 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -849.156883124009 -849.391240854518 -0.234357730510 -849.634733226216 -0.243492371697 -849.643800536048 -0.009067309833 -849.647062465592 -0.003261929544 -849.647154733224 -0.000092267632 -849.647178001249 -0.000023268025 -849.647178657334 -0.000000656085 -849.647178795447 -0.000000138113 -849.647178800796 -0.000000005349 -849.647178801946 -0.000000001151 -849.647178802020 -0.000000000073 -849.647178802033 -0.000000000014 -849.647178802002 0.000000000031 -849.647178802 14 8.455146426019e+02 -5.060326340080e+03 1.823639577447e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4293900234 LenY= 4293392578 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. 12993 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= 1.45D-12 3.33D-08 XBig12= 3.36D+02 3.18D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.45D-12 3.33D-08 XBig12= 8.88D-01 3.34D-01. 3 vectors produced by pass 2 Test12= 1.45D-12 3.33D-08 XBig12= 4.58D-03 2.47D-02. 3 vectors produced by pass 3 Test12= 1.45D-12 3.33D-08 XBig12= 1.72D-05 8.09D-04. 3 vectors produced by pass 4 Test12= 1.45D-12 3.33D-08 XBig12= 5.00D-08 4.11D-05. 3 vectors produced by pass 5 Test12= 1.45D-12 3.33D-08 XBig12= 2.25D-10 2.17D-06. 3 vectors produced by pass 6 Test12= 1.45D-12 3.33D-08 XBig12= 8.58D-13 9.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 48.7382 Anisotropy = 167.9783 XX= 33.6002 YX= 12.9797 ZX= 26.4462 XY= 21.7402 YY= 98.1397 ZY= -94.6597 XZ= 28.5300 YZ= -96.6765 ZZ= 14.4748 Eigenvalues: -59.4619 44.9528 160.7238 2 C Isotropic = 39.1389 Anisotropy = 196.2901 XX= -53.7268 YX= 2.1791 ZX= 19.2956 XY= -6.9647 YY= 118.3269 ZY= -76.9459 XZ= 19.6631 YZ= -77.0973 ZZ= 52.8167 Eigenvalues: -58.1526 5.5705 169.9990 3 C Isotropic = 39.0579 Anisotropy = 196.0906 XX= -19.7157 YX= -19.7051 ZX= -22.5182 XY= -16.3169 YY= 106.6305 ZY= -94.6746 XZ= -25.0358 YZ= -93.0340 ZZ= 30.2589 Eigenvalues: -56.8033 4.1920 169.7850 4 C Isotropic = 50.9324 Anisotropy = 164.8599 XX= 34.3771 YX= 11.9622 ZX= 31.1755 XY= 12.7556 YY= 99.8290 ZY= -92.4810 XZ= 28.7732 YZ= -93.1761 ZZ= 18.5909 Eigenvalues: -53.6617 45.6198 160.8390 5 C Isotropic = 54.1029 Anisotropy = 183.2988 XX= -50.8902 YX= 1.0911 ZX= 19.8726 XY= -0.3975 YY= 134.1192 ZY= -63.8401 XZ= 20.4808 YZ= -63.1148 ZZ= 79.0798 Eigenvalues: -54.5586 40.5653 176.3021 6 C Isotropic = 51.8710 Anisotropy = 186.4286 XX= -4.0968 YX= -34.0135 ZX= -37.7943 XY= -33.4506 YY= 114.4485 ZY= -90.7924 XZ= -34.5892 YZ= -88.2646 ZZ= 45.2612 Eigenvalues: -59.5045 38.9608 176.1567 7 H Isotropic = 23.9885 Anisotropy = 9.2954 XX= 28.7322 YX= 1.4688 ZX= 2.5132 XY= 1.9164 YY= 20.2499 ZY= 1.2838 XZ= 2.9331 YZ= 0.5510 ZZ= 22.9835 Eigenvalues: 19.8579 21.9222 30.1855 8 H Isotropic = 23.9920 Anisotropy = 7.0783 XX= 28.4831 YX= 1.0457 ZX= 0.6488 XY= 1.0559 YY= 21.4698 ZY= 1.0720 XZ= 0.4322 YZ= 1.1370 ZZ= 22.0232 Eigenvalues: 20.5747 22.6905 28.7109 9 H Isotropic = 23.9875 Anisotropy = 4.3220 XX= 24.5577 YX= 0.5078 ZX= 0.5655 XY= 0.4933 YY= 22.5940 ZY= 2.7286 XZ= 0.5684 YZ= 2.6810 ZZ= 24.8108 Eigenvalues: 20.7766 24.3170 26.8688 10 H Isotropic = 23.9101 Anisotropy = 4.9181 XX= 26.3364 YX= -0.8523 ZX= -1.4567 XY= -0.5948 YY= 21.6695 ZY= 1.7747 XZ= -1.0607 YZ= 1.7020 ZZ= 23.7244 Eigenvalues: 20.6777 23.8638 27.1889 11 C Isotropic = 148.3210 Anisotropy = 27.1064 XX= 163.6497 YX= -4.6420 ZX= -0.4924 XY= -12.3271 YY= 136.5179 ZY= -2.9710 XZ= 4.1251 YZ= -2.9831 ZZ= 144.7956 Eigenvalues: 133.5773 144.9938 166.3920 12 H Isotropic = 27.6303 Anisotropy = 5.5715 XX= 30.2988 YX= -1.2671 ZX= 0.2080 XY= 1.0330 YY= 21.2693 ZY= 0.7758 XZ= 0.0532 YZ= -0.2742 ZZ= 31.3228 Eigenvalues: 21.2615 30.2848 31.3446 13 H Isotropic = 26.0457 Anisotropy = 8.8617 XX= 31.0406 YX= 1.5733 ZX= -1.3635 XY= 2.2477 YY= 27.4037 ZY= 1.3672 XZ= -2.9671 YZ= 3.7321 ZZ= 19.6928 Eigenvalues: 18.3759 27.8076 31.9535 14 C Isotropic = 36.3190 Anisotropy = 195.7730 XX= -6.7314 YX= 43.8878 ZX= 10.9142 XY= 44.0979 YY= 35.3957 ZY= 98.8324 XZ= 10.1592 YZ= 99.1286 ZZ= 80.2929 Eigenvalues: -59.9514 2.0742 166.8344 15 C Isotropic = 54.3433 Anisotropy = 182.9631 XX= -44.4988 YX= 25.8555 ZX= 35.1489 XY= 23.0889 YY= 93.6427 ZY= 63.8334 XZ= 37.1277 YZ= 62.6098 ZZ= 113.8861 Eigenvalues: -53.2611 39.9724 176.3187 16 C Isotropic = 43.5572 Anisotropy = 188.6734 XX= 2.7149 YX= -0.5234 ZX= 42.9394 XY= -2.6330 YY= 59.0567 ZY= 99.9260 XZ= 39.0616 YZ= 100.4781 ZZ= 68.8999 Eigenvalues: -52.9998 14.3319 169.3394 17 C Isotropic = 53.2237 Anisotropy = 185.0604 XX= 25.3224 YX= -9.9823 ZX= 48.4447 XY= -13.9334 YY= 55.8539 ZY= 105.0623 XZ= 49.8261 YZ= 101.1050 ZZ= 78.4947 Eigenvalues: -58.2602 41.3339 176.5973 18 H Isotropic = 24.9446 Anisotropy = 13.1522 XX= 22.3909 YX= -1.4086 ZX= 0.8305 XY= -4.6329 YY= 28.9472 ZY= -5.5792 XZ= 2.8909 YZ= -5.9571 ZZ= 23.4957 Eigenvalues: 19.8405 21.2807 33.7128 19 C Isotropic = 50.4935 Anisotropy = 165.1251 XX= -47.5906 YX= 27.7608 ZX= 34.4528 XY= 29.5277 YY= 93.6886 ZY= 47.6416 XZ= 31.1084 YZ= 55.5758 ZZ= 105.3823 Eigenvalues: -56.6951 47.5986 160.5769 20 C Isotropic = 57.0011 Anisotropy = 179.1007 XX= 29.3302 YX= 50.2467 ZX= -2.2974 XY= 51.9533 YY= 45.3110 ZY= 96.4163 XZ= -1.9492 YZ= 95.5099 ZZ= 96.3620 Eigenvalues: -51.2594 45.8610 176.4015 21 H Isotropic = 24.2114 Anisotropy = 6.1680 XX= 26.1024 YX= -1.9333 ZX= 0.1952 XY= -2.8056 YY= 24.4154 ZY= -2.3355 XZ= 0.7012 YZ= -2.5192 ZZ= 22.1164 Eigenvalues: 20.4150 23.8958 28.3234 22 H Isotropic = 24.0510 Anisotropy = 7.5485 XX= 22.4898 YX= -0.2411 ZX= -0.4368 XY= -0.8273 YY= 26.7747 ZY= -3.7738 XZ= -0.0731 YZ= -3.7538 ZZ= 22.8883 Eigenvalues: 20.4732 22.5964 29.0833 23 H Isotropic = 24.1856 Anisotropy = 4.4229 XX= 26.0976 YX= 0.2995 ZX= -1.6655 XY= 0.0783 YY= 23.7953 ZY= -2.3620 XZ= -1.5146 YZ= -2.2401 ZZ= 22.6638 Eigenvalues: 20.6137 24.8089 27.1342 24 C Isotropic = 118.2811 Anisotropy = 44.2637 XX= 108.5631 YX= 19.5246 ZX= -5.6160 XY= 23.4779 YY= 131.3112 ZY= -9.8811 XZ= -9.4887 YZ= -6.1072 ZZ= 114.9690 Eigenvalues: 95.2953 111.7578 147.7902 25 H Isotropic = 27.2260 Anisotropy = 4.7347 XX= 26.5040 YX= 0.3589 ZX= -0.4544 XY= -4.1782 YY= 28.9733 ZY= -0.1796 XZ= -0.5735 YZ= 2.4514 ZZ= 26.2008 Eigenvalues: 25.4445 25.8510 30.3825 26 H Isotropic = 27.2245 Anisotropy = 7.4308 XX= 27.0649 YX= 2.0040 ZX= -3.0530 XY= 1.7343 YY= 25.0285 ZY= -0.9125 XZ= -4.1378 YZ= 2.1929 ZZ= 29.5801 Eigenvalues: 22.8441 26.6510 32.1784 27 O Isotropic = 271.3327 Anisotropy = 49.4793 XX= 284.1390 YX= -7.3562 ZX= 37.8184 XY= 22.1954 YY= 274.5579 ZY= 5.1155 XZ= 24.6843 YZ= -19.9035 ZZ= 255.3011 Eigenvalues: 232.7939 276.8852 304.3189 28 H Isotropic = 31.1946 Anisotropy = 14.9573 XX= 33.2401 YX= -5.7975 ZX= 2.0688 XY= -4.2887 YY= 35.9543 ZY= -3.4270 XZ= 2.2635 YZ= -5.2039 ZZ= 24.3893 Eigenvalues: 22.9301 29.4875 41.1661 29 C Isotropic = 116.5733 Anisotropy = 52.4297 XX= 97.1177 YX= 10.1687 ZX= -7.9660 XY= 4.8495 YY= 149.8777 ZY= 5.6486 XZ= -11.3990 YZ= 7.7629 ZZ= 102.7246 Eigenvalues: 88.2083 109.9853 151.5264 30 H Isotropic = 26.6162 Anisotropy = 5.1621 XX= 25.5363 YX= 0.7160 ZX= 0.2519 XY= 0.8724 YY= 24.9919 ZY= 3.5869 XZ= 0.3287 YZ= 0.0737 ZZ= 29.3205 Eigenvalues: 24.0343 25.7567 30.0576 31 H Isotropic = 27.0174 Anisotropy = 6.2391 XX= 27.3729 YX= -0.2202 ZX= -1.4139 XY= -2.6017 YY= 29.6807 ZY= 1.1284 XZ= -3.2582 YZ= 1.8660 ZZ= 23.9986 Eigenvalues: 22.7285 27.1469 31.1768 32 O Isotropic = 247.9188 Anisotropy = 37.2442 XX= 237.5818 YX= 7.4349 ZX= 6.2638 XY= -3.0173 YY= 251.4129 ZY= -23.6090 XZ= 11.6425 YZ= -14.0088 ZZ= 254.7619 Eigenvalues: 227.7982 243.2100 272.7483 33 C Isotropic = 116.9524 Anisotropy = 61.2136 XX= 120.0353 YX= 1.7895 ZX= 25.9862 XY= 3.1238 YY= 98.4217 ZY= 21.9857 XZ= 23.2116 YZ= 21.7857 ZZ= 132.4002 Eigenvalues: 84.8494 108.2463 157.7614 34 H Isotropic = 28.1319 Anisotropy = 4.6573 XX= 27.6023 YX= 1.8511 ZX= 0.6094 XY= 3.5720 YY= 28.9925 ZY= -0.3740 XZ= 1.6672 YZ= 0.3267 ZZ= 27.8011 Eigenvalues: 25.1710 27.9881 31.2368 35 C Isotropic = 163.1989 Anisotropy = 37.1228 XX= 158.9205 YX= -9.3252 ZX= -0.1412 XY= -12.1955 YY= 178.8339 ZY= 15.8473 XZ= -0.5341 YZ= 11.1057 ZZ= 151.8423 Eigenvalues: 144.9925 156.6568 187.9474 36 H Isotropic = 30.7814 Anisotropy = 7.0118 XX= 29.1434 YX= 0.2853 ZX= -0.7466 XY= 1.3151 YY= 34.4869 ZY= -3.0667 XZ= -0.9698 YZ= -1.5109 ZZ= 28.7140 Eigenvalues: 27.6886 29.1996 35.4560 37 H Isotropic = 30.8859 Anisotropy = 9.7864 XX= 29.5284 YX= 0.8711 ZX= 2.1352 XY= 1.7225 YY= 30.6902 ZY= 4.8740 XZ= 2.2994 YZ= 5.0333 ZZ= 32.4392 Eigenvalues: 26.4581 28.7895 37.4102 38 H Isotropic = 29.9727 Anisotropy = 11.4389 XX= 36.6854 YX= -0.4266 ZX= -2.6672 XY= -1.6057 YY= 28.4396 ZY= 1.9635 XZ= -3.0090 YZ= 3.0339 ZZ= 24.7932 Eigenvalues: 23.1876 29.1320 37.5987 39 C Isotropic = 168.0901 Anisotropy = 32.4644 XX= 187.0125 YX= -2.8196 ZX= -8.6858 XY= 0.5084 YY= 150.3154 ZY= -6.9232 XZ= -7.0318 YZ= -3.4679 ZZ= 166.9423 Eigenvalues: 148.5259 166.0113 189.7330 40 H Isotropic = 29.8388 Anisotropy = 7.6694 XX= 32.5695 YX= -3.5307 ZX= -1.1715 XY= -1.1880 YY= 32.0387 ZY= 1.4374 XZ= -0.0034 YZ= 2.1758 ZZ= 24.9081 Eigenvalues: 24.4764 30.0882 34.9517 41 H Isotropic = 30.8734 Anisotropy = 9.9858 XX= 34.2139 YX= 0.7541 ZX= 4.3188 XY= 0.7053 YY= 27.5338 ZY= 0.8708 XZ= 4.7075 YZ= 1.6532 ZZ= 30.8725 Eigenvalues: 26.9039 28.1857 37.5307 42 H Isotropic = 31.0356 Anisotropy = 8.2854 XX= 31.9448 YX= 2.5235 ZX= -3.8453 XY= 2.0494 YY= 30.5007 ZY= -2.5703 XZ= -2.4776 YZ= -2.8716 ZZ= 30.6613 Eigenvalues: 27.6658 28.8818 36.5592 End of Minotr F.D. properties file 721 does not exist. PT9547.200S 2025-09-30T20:52:37.000 -19.22309 -19.21770 -10.28493 -10.28246 -10.28217 -10.25602 -10.25472 -10.25056 -10.24791 -10.24461 -10.24399 -10.24262 -10.24183 -10.24167 -10.24131 -10.23968 -10.23948 -10.23803 -10.21888 -10.21352 -1.05705 -1.05314 -0.89714 -0.88540 -0.81813 -0.80997 -0.79208 -0.78147 -0.77009 -0.71848 -0.70914 -0.69742 -0.68750 -0.63281 -0.61997 -0.61616 -0.59680 -0.58050 -0.53999 -0.52493 -0.51536 -0.51247 -0.49536 -0.48716 -0.47603 -0.47229 -0.45938 -0.45534 -0.45092 -0.43678 -0.43517 -0.43269 -0.42482 -0.41793 -0.40392 -0.40009 -0.39198 -0.38906 -0.38198 -0.37258 -0.36873 -0.36335 -0.36153 -0.35462 -0.34885 -0.34156 -0.31870 -0.30081 -0.27441 -0.27091 -0.26653 -0.26127 -0.25766 -0.02606 -0.01970 -0.01207 -0.01049 0.00495 0.01137 0.01685 0.01793 0.02621 0.03078 0.03213 0.03485 0.04574 0.04708 0.05085 0.05309 0.05695 0.06581 0.06649 0.06971 0.07206 0.07704 0.08205 0.08584 0.09154 0.09637 0.09774 0.10334 0.10459 0.10697 0.11491 0.11518 0.11856 0.12220 0.12490 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0.65638 0.66050 0.66198 0.66302 0.66541 0.66758 0.67162 0.67870 0.68003 0.68735 0.68962 0.70113 0.70276 0.70607 0.71121 0.71587 0.71675 0.72424 0.72825 0.73448 0.73851 0.74211 0.74381 0.75534 0.75829 0.75941 0.76479 0.76634 0.77267 0.77698 0.78388 0.78476 0.79273 0.79413 0.80193 0.80596 0.81164 0.81490 0.81664 0.82104 0.82308 0.82564 0.83304 0.83599 0.84305 0.84959 0.85363 0.86063 0.86478 0.87375 0.88125 0.88622 0.89765 0.91005 0.91452 0.91534 0.93496 0.94036 0.94410 0.95402 0.96132 0.96570 0.97962 0.99687 1.00377 1.00806 1.01373 1.02652 1.03982 1.04250 1.05293 1.06379 1.07684 1.08384 1.08643 1.09852 1.10509 1.11491 1.11984 1.12940 1.13332 1.14325 1.15974 1.16909 1.17446 1.19145 1.19316 1.20034 1.20813 1.21312 1.22011 1.22711 1.23331 1.24301 1.25298 1.25528 1.26240 1.26785 1.27273 1.27841 1.28189 1.28758 1.29571 1.29826 1.30896 1.31510 1.32005 1.32683 1.33904 1.34686 1.35098 1.35561 1.36289 1.36960 1.37892 1.38051 1.39019 1.39322 1.40464 1.40577 1.40959 1.41459 1.43044 1.43762 1.44175 1.44934 1.45945 1.47800 1.48484 1.49653 1.50073 1.50852 1.51725 1.51902 1.52784 1.53923 1.55001 1.55350 1.56289 1.56761 1.58122 1.60058 1.60524 1.62587 1.62990 1.65074 1.66217 1.66691 1.68301 1.68679 1.69410 1.70486 1.70809 1.71384 1.72991 1.74271 1.75963 1.76376 1.77239 1.78092 1.80210 1.80539 1.81654 1.82098 1.84496 1.85417 1.87260 1.88797 1.89596 1.90194 1.92395 1.93745 1.96161 1.97068 1.97901 1.98313 1.98479 1.98950 2.02907 2.04968 2.06886 2.08582 2.10450 2.11929 2.14278 2.15615 2.16375 2.17454 2.18781 2.19491 2.20315 2.23457 2.24702 2.25742 2.26263 2.27365 2.27840 2.29799 2.30997 2.31953 2.34128 2.34740 2.35788 2.36989 2.38078 2.38596 2.39445 2.40135 2.40768 2.41728 2.42832 2.43802 2.44592 2.45507 2.46164 2.47682 2.49405 2.52193 2.54179 2.55412 2.57100 2.58215 2.59504 2.62255 2.65553 2.66586 2.67642 2.69102 2.69561 2.70870 2.71117 2.72364 2.72672 2.74170 2.74845 2.76750 2.77526 2.77827 2.78146 2.78847 2.79891 2.82898 2.84716 2.86978 2.87247 2.88292 2.88491 2.90063 2.90472 2.90948 2.91223 2.92978 2.93724 2.96969 2.97468 2.98387 2.99664 3.00804 3.01638 3.03202 3.06602 3.07653 3.08678 3.09496 3.11024 3.12020 3.14463 3.14950 3.16006 3.16966 3.17852 3.18178 3.18872 3.21062 3.22126 3.23224 3.23943 3.24559 3.25798 3.26643 3.27237 3.28080 3.28660 3.30076 3.30798 3.32426 3.32496 3.33097 3.34123 3.34863 3.35727 3.37071 3.37716 3.38106 3.39375 3.40823 3.41670 3.41948 3.42651 3.45162 3.46028 3.47577 3.48351 3.49346 3.49844 3.50265 3.50664 3.51669 3.53074 3.53925 3.54967 3.55159 3.57203 3.57391 3.57856 3.58867 3.59149 3.60500 3.61021 3.61422 3.62012 3.62472 3.63031 3.64152 3.64475 3.65638 3.66283 3.66604 3.67086 3.67667 3.68061 3.68649 3.69003 3.70366 3.70741 3.72267 3.73546 3.74038 3.74773 3.75581 3.76354 3.78685 3.79340 3.79585 3.80842 3.82149 3.83210 3.83280 3.84091 3.85853 3.86371 3.87562 3.88558 3.90229 3.92131 3.92807 3.93608 3.95783 3.95946 3.96794 3.98270 3.99014 4.00875 4.01420 4.02146 4.03246 4.07026 4.09134 4.11149 4.13010 4.16159 4.16898 4.21454 4.24037 4.25662 4.26892 4.27016 4.27992 4.29010 4.30788 4.31906 4.35151 4.36688 4.41667 4.42043 4.44042 4.56757 4.57963 4.59080 4.61866 4.64994 4.69330 4.74929 4.86365 4.89506 4.90752 5.00055 5.16270 5.28612 5.31072 5.32646 5.48197 5.49604 5.79263 5.80289 6.92976 7.03169 7.08126 7.08987 7.12792 7.18417 7.22861 7.39516 7.46129 7.60609 23.75155 23.77229 23.95474 24.01375 24.03438 24.04064 24.09960 24.11759 24.12566 24.13726 24.15866 24.16223 24.20453 24.21106 24.22423 24.24101 24.32523 24.47359 50.09722 50.15155 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 H H H H C H H C C C C H C C H H H C H H O H C H H O C H C H H H C H H H -0.281529 -0.176075 0.417397 -0.236156 -0.044828 -0.292556 0.123241 0.122907 0.125207 0.125012 -0.364493 0.155742 0.243732 1.127608 -0.548335 0.982523 -0.263837 0.155143 -0.395763 -0.333239 0.122819 0.117503 0.123371 -0.653684 0.167108 0.143193 -0.381551 0.278728 -0.797393 0.185062 0.152964 -0.151767 0.178680 0.137133 -0.611714 0.153692 0.156594 0.195948 -0.633450 0.146993 0.162332 0.165735 -0.00000 1.1101 0.9199 -0.6677 1.5888 -103.8496 -120.3186 -117.3071 -6.3005 0.0401 1.7637 9.9755 -6.4935 -3.4820 -6.3005 0.0401 1.7637 14.5159 -23.6712 5.5070 1.0873 -7.3695 -9.3141 7.0533 4.2626 -15.5327 10.0698 -5117.6258 -2204.6458 -809.4388 -40.9289 2.9228 -73.9121 -81.7012 -16.7549 28.0862 -1243.1693 -1033.3572 -494.6249 79.6761 0.0155 6.5067 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-3-39 MORROWE 2025-09-30T00:00:00.000 0 6-membered Ring *REMEMBER TO FILTER BY DELTA G NOT ELECTRONIC ENERGY 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-849.6471788 RMSD=2.033e-09 Dipole=0.4367413,0.3619285,-0.2626956 Quadrupole=7.4165521,-4.8277933,-2.5887588,-4.6842411,0.0298013,1.3112665 PG=C01 [X(C18H22O2)] 0 2.970439 0.525545 1.474689 0 2.028628 -0.078278 0.631345 0 2.493789 -0.79949 -0.4923 0 3.87221 -0.884406 -0.732789 0 4.799492 -0.275519 0.116641 0 4.343138 0.433247 1.227905 0 2.619453 1.080991 2.341229 0 4.222558 -1.435378 -1.603088 0 5.863013 -0.355098 -0.088823 0 5.04821 0.911895 1.901586 0 0.550807 0.04853 0.944768 0 0.445653 0.229338 2.023017 0 0.04715 -0.904692 0.763331 0 -0.206757 1.151275 0.20464 0 0.436573 2.017724 -0.6879 0 -1.593898 1.324287 0.433017 0 -0.258922 3.033433 -1.352384 0 1.501714 1.904856 -0.863076 0 -2.276575 2.346896 -0.236763 0 -1.623457 3.202547 -1.128115 0 0.270734 3.688388 -2.038613 0 -3.340897 2.475919 -0.052824 0 -2.175385 3.987632 -1.636759 0 1.540137 -1.506062 -1.433319 0 0.697096 -0.86406 -1.70028 0 2.067196 -1.765471 -2.361839 0 0.942825 -2.679506 -0.859316 0 1.648517 -3.250135 -0.526141 0 -2.356715 0.450797 1.414959 0 -1.869217 0.463707 2.395984 0 -3.366012 0.862893 1.552113 0 -2.415234 -0.932424 1.06879 0 -3.200339 -1.272682 -0.088981 0 -2.954496 -0.57164 -0.900914 0 -2.767805 -2.677943 -0.494421 0 -2.994605 -3.388491 0.308488 0 -3.302873 -2.995828 -1.395995 0 -1.692871 -2.714853 -0.691168 0 -4.701036 -1.19392 0.208842 0 -5.013736 -0.186505 0.501604 0 -5.277369 -1.470068 -0.681158 0 -4.962812 -1.883845 1.018549