Gaussian 16 3-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 124 124 219 219 1200 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) SP #B3LYP/6-31G(d,p) SCF=Tight Pop=(ESP,Dipole,Regular) Iop(6/33=2) Iop(6/42=6) Iop(6/50=1) gfinput 746.4876000000006 1 1 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g16 Output=mol.log NProcShared=64 Mem=64Gb #B3LYP/6-31G(d,p) SCF=Tight Pop=(ESP,Dipole,Regular) Iop(6/33=2) Iop(6 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,24=10,25=1,30=1,74=-5/1,2,3 4//1 5/5=2,32=2,38=5/2 6/15=24,28=1,33=2,42=6,50=1/1,2 99/5=1,9=1/99 partial charges Stoichiometry C43H66N5O10(1+) Framework group C1[X(C43H66N5O10)] Deg. of freedom 366 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 1200 A 1200 A 2086 1200 9362.0195263109 124 1.00e+00 60 T 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 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 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 0 746.4876000000006 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1.06617 1.06898 1.07421 1.07818 1.08261 1.08586 1.09085 1.09500 1.09927 1.10710 1.10837 1.11353 1.11497 1.11886 1.12032 1.12972 1.13141 1.14302 1.14452 1.15438 1.15678 1.16209 1.16370 1.16840 1.17980 1.18290 1.18505 1.18769 1.19622 1.20434 1.20786 1.21801 1.22151 1.22653 1.23276 1.23712 1.24016 1.24418 1.25189 1.25783 1.25911 1.26989 1.27770 1.27876 1.28323 1.29157 1.29727 1.30095 1.30315 1.30908 1.31498 1.31749 1.32197 1.32602 1.33120 1.33496 1.34394 1.34566 1.35815 1.36142 1.36272 1.36912 1.37426 1.37669 1.37825 1.38309 1.38616 1.39133 1.39956 1.40176 1.40812 1.41294 1.41536 1.42018 1.42913 1.42978 1.43463 1.43740 1.44229 1.44497 1.45012 1.45369 1.45903 1.46101 1.46472 1.47050 1.47692 1.47942 1.48652 1.48974 1.49763 1.50165 1.50949 1.51474 1.51972 1.52482 1.52798 1.53346 1.53850 1.54621 1.55317 1.56136 1.56479 1.57077 1.57397 1.57699 1.58706 1.59576 1.60122 1.60630 1.60714 1.61435 1.61655 1.62692 1.62775 1.63384 1.63682 1.64260 1.64744 1.65203 1.65818 1.66632 1.66684 1.66826 1.67161 1.67533 1.67682 1.68300 1.68429 1.69100 1.69478 1.69649 1.70080 1.70536 1.70969 1.71286 1.71693 1.72110 1.72223 1.72535 1.72833 1.73471 1.73530 1.73938 1.74482 1.74954 1.75354 1.75375 1.75900 1.76290 1.76737 1.76911 1.77138 1.77295 1.78012 1.78270 1.78464 1.78705 1.79071 1.79451 1.79795 1.80095 1.80297 1.80454 1.80815 1.80870 1.81295 1.82057 1.82228 1.82462 1.82711 1.82873 1.83307 1.83726 1.83998 1.84186 1.84717 1.84802 1.85040 1.85153 1.85553 1.85669 1.86286 1.86429 1.86579 1.86751 1.86842 1.87157 1.88169 1.88333 1.88409 1.88614 1.88995 1.89034 1.89530 1.89752 1.90882 1.91160 1.91299 1.91620 1.92191 1.92234 1.92360 1.92689 1.93036 1.93220 1.93554 1.93948 1.94007 1.94500 1.94861 1.95212 1.95562 1.96173 1.96247 1.96363 1.96663 1.96869 1.97010 1.97197 1.97306 1.97649 1.98199 1.98392 1.98566 1.98886 1.99297 1.99677 1.99728 1.99932 2.00349 2.00614 2.00849 2.01038 2.01331 2.01758 2.01922 2.02713 2.03033 2.03230 2.03403 2.03687 2.04031 2.04305 2.04331 2.04647 2.04779 2.05180 2.05615 2.05775 2.06475 2.06566 2.06877 2.07251 2.07756 2.07848 2.07938 2.08082 2.08829 2.08901 2.09163 2.09272 2.09427 2.09799 2.10031 2.10100 2.10632 2.10997 2.11484 2.11916 2.12321 2.12425 2.12868 2.13556 2.14191 2.14290 2.14874 2.15145 2.15384 2.15761 2.16161 2.16892 2.17215 2.17420 2.18008 2.18428 2.18525 2.18836 2.19346 2.19649 2.20259 2.20374 2.21137 2.21393 2.21559 2.22074 2.22474 2.22735 2.23278 2.23915 2.24346 2.24867 2.25062 2.25332 2.25615 2.25855 2.26475 2.26835 2.26997 2.28044 2.28401 2.28616 2.28974 2.29163 2.29566 2.29950 2.30114 2.30989 2.31116 2.31460 2.31895 2.32082 2.32586 2.32904 2.33552 2.34128 2.34308 2.35015 2.35276 2.35562 2.35814 2.36281 2.36847 2.37418 2.37496 2.37890 2.38353 2.39532 2.40058 2.40294 2.40994 2.41117 2.42444 2.42712 2.43156 2.43638 2.44135 2.44624 2.45152 2.46269 2.46439 2.46501 2.46824 2.47377 2.47437 2.47701 2.47876 2.48571 2.48606 2.49376 2.49957 2.50413 2.50649 2.50814 2.51365 2.51642 2.52479 2.52678 2.53205 2.53425 2.53456 2.54003 2.54127 2.54638 2.54993 2.56054 2.56399 2.56470 2.56888 2.57301 2.57719 2.58206 2.58488 2.58765 2.59296 2.59467 2.59706 2.60069 2.60307 2.60871 2.61303 2.62312 2.62344 2.62515 2.62753 2.62935 2.63228 2.63652 2.63832 2.64321 2.64879 2.65432 2.65635 2.65951 2.66448 2.66542 2.66994 2.67016 2.67271 2.67655 2.68001 2.68175 2.68224 2.68834 2.68927 2.69165 2.69220 2.69972 2.70215 2.70606 2.70800 2.71262 2.71431 2.71672 2.72256 2.72589 2.72906 2.73480 2.73819 2.74302 2.74720 2.74844 2.75303 2.75720 2.76438 2.76756 2.76873 2.77249 2.77664 2.77862 2.78006 2.78795 2.79167 2.79635 2.80004 2.80356 2.80851 2.81112 2.81349 2.81855 2.82187 2.82555 2.83004 2.83307 2.83360 2.84053 2.84332 2.84515 2.84908 2.85306 2.85447 2.85967 2.86131 2.86429 2.86610 2.86899 2.87401 2.87625 2.88467 2.88569 2.88902 2.89286 2.90245 2.91562 2.92053 2.92797 2.93133 2.93683 2.94785 2.95917 2.96411 2.97196 2.97228 2.97561 2.99159 2.99238 3.00116 3.00628 3.00735 3.01534 3.05312 3.06548 3.06829 3.07178 3.08286 3.09328 3.10223 3.11221 3.11703 3.12556 3.12695 3.13561 3.14084 3.14946 3.15897 3.16683 3.17194 3.17591 3.17905 3.18584 3.19037 3.19682 3.20775 3.20796 3.22899 3.23464 3.24715 3.25568 3.27640 3.27879 3.28746 3.28987 3.29338 3.30285 3.31269 3.31369 3.31748 3.31876 3.32786 3.33224 3.33402 3.33969 3.34820 3.35902 3.36164 3.36188 3.36598 3.37581 3.37912 3.38851 3.39023 3.39319 3.39880 3.40541 3.41046 3.41248 3.41363 3.41733 3.42077 3.42445 3.42773 3.42933 3.43993 3.44770 3.45366 3.46932 3.47435 3.48300 3.49738 3.50488 3.52598 3.54332 3.55768 3.57226 3.77263 3.87792 3.96221 3.97979 4.00787 4.01515 4.03745 4.04150 4.05550 4.07329 4.08047 4.09268 4.11076 4.13304 4.16097 4.17332 4.20498 4.22378 4.23114 4.23810 4.25720 4.28240 4.29555 4.31364 4.31647 4.32984 4.33271 4.35003 4.35327 4.37500 4.38809 4.40169 4.40680 4.41108 4.43699 4.45254 4.46737 4.47143 4.49834 4.50186 4.51911 4.52519 4.54415 4.54762 4.55311 4.58175 4.60566 4.62746 4.64881 4.66419 4.68094 4.70852 4.73049 4.75022 4.77618 4.78750 4.82076 4.82581 4.87054 1-A. 215 216 217 218 219 220 221 222 223 224 O|O|O|O|O|V|V|V|V|V -0.31117 -0.29949 -0.29707 -0.27770 -0.25000 -0.11719 -0.09572 -0.09382 -0.08083 -0.07454 1 1 C 1S -0.00056 -0.00131 0.00047 0.00001 -0.00006 -0.00017 -0.00219 0.00145 -0.00021 -0.00010 2 2S 1 1 C 1S 2 2S 3 2PX 0.00034 0.00152 0.00291 0.00071 -0.00001 4 2PY 0.00042 0.00452 -0.00186 0.00059 0.00013 1 1 2 3 4 5 6 7 8 9 10 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX 1.99306 0.69656 0.57008 0.72543 0.69105 0.51419 0.13960 0.19842 0.21077 0.00360 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 C C C O N C C C C C C C C N C O C O C C C O C N C C C C C O N O O C O N O C O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.222154 0.063341 0.787346 -0.498923 -0.520469 0.435162 -0.132851 0.618350 0.481820 -0.211180 0.129012 0.157299 -0.138361 -0.506883 0.422596 -0.498395 0.143347 -0.521624 -0.017940 0.273686 0.140546 -0.493552 0.052768 -0.420500 0.276534 -0.110166 -0.182891 -0.192224 0.078284 -0.522970 -0.442995 -0.471775 -0.484022 0.150514 -0.465926 -0.439431 -0.526250 -0.336009 -0.523302 -0.027309 -0.343089 -0.336140 -0.352838 0.064944 -0.333330 -0.067425 -0.207593 -0.326471 -0.089545 0.093045 -0.209031 -0.213592 -0.328579 -0.086899 -0.205143 -0.182428 -0.106947 -0.328683 0.146877 0.079404 0.131042 0.166208 0.150906 0.113976 0.124892 0.134911 0.157767 0.101379 0.125401 0.099778 0.112637 0.120894 0.137801 0.129565 0.105233 0.324103 0.132736 0.124771 0.138049 0.101374 0.120392 0.111659 0.122776 0.134398 0.139039 0.155150 0.124088 0.139500 0.109250 0.112254 0.129274 0.117650 0.119820 0.105689 0.138946 0.121690 0.120995 0.122849 0.130187 0.114479 0.101143 0.075891 0.094409 0.178389 0.182653 0.184626 0.182389 0.186560 0.184772 0.124460 0.132205 0.149511 0.126155 0.099488 0.127999 0.093327 0.155498 0.090511 0.134594 0.082049 0.134282 0.104512 0.096483 0.341239 1.00000 alpha 215 216 217 218 219 220 221 222 223 224 O O O O O V V V V V -0.311168 -0.299493 -0.297073 -0.277700 -0.249998 -0.117188 -0.095723 -0.093820 -0.080830 -0.074540 2.251301 1.882415 1.419890 1.902932 1.309884 1.255629 1.875578 1.938185 1.328963 1.404766 2.679116857731D+03 39.4467 2.9085 -6.5163 40.0869 -57.5496 -349.1837 -326.4266 82.8105 49.5961 -6.0264 186.8370 -104.7970 -82.0400 82.8105 49.5961 -6.0264 2803.5597 -182.2179 -55.6914 331.4887 353.6556 30.1057 118.4753 -17.0724 -125.8669 59.8553 -13529.0105 -21704.6833 -6451.6429 4130.5584 2092.7924 1934.6200 -844.1530 246.0945 11.1944 -9764.4984 -6385.3126 -4464.7508 114.7704 549.7320 358.4843 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ART GMALLOCI 2021-10-03T00:00:00.000 0 partial charges 1 1 Version=ES64L-G16RevA.03 State=1-A HF=-2704.1746093 RMSD=5.130e-09 Dipole=-13.5158779,-0.9128324,-8.0762237 Quadrupole=73.1663747,-49.145678,-24.0206967,89.4157931,81.6823331,29.5565922 PG=C01 [X(C43H66N5O10)] 0 9.238964 3.948315 6.979802 0 9.566148 4.777063 5.663138 0 11.512471 4.426236 6.947416 0 10.565344 3.60775 7.480662 0 10.978883 5.146777 5.920089 0 5.512752 0.621957 0.474119 0 8.575869 5.967321 5.410297 0 9.426854 0.651198 5.66651 0 9.284141 0.26668 3.043609 0 10.064033 0.15521 4.376577 0 3.998611 0.428267 0.681553 0 7.413155 1.398135 1.764475 0 7.788357 0.563373 3.016196 0 15.573522 0.13766 3.510621 0 7.315711 5.467904 4.68322 0 9.040865 1.947345 5.606544 0 15.213467 0.511912 2.225921 0 5.985855 1.35671 1.556695 0 3.38544 -0.200262 -0.581321 0 7.830796 2.909822 1.858504 0 8.53223 2.573094 6.822148 0 5.732036 1.36346 -0.716011 0 14.946271 1.868503 2.197682 0 15.149861 2.32524 3.478592 0 15.520659 1.243327 4.224493 0 7.373847 5.121467 3.188178 0 7.048949 3.612943 2.992418 0 3.735741 0.573291 -1.848459 0 15.161766 -0.457233 1.126807 0 12.650864 4.438584 7.384687 0 1.890796 -0.403251 -0.328591 0 9.343798 -0.034277 6.665795 0 9.870759 -0.057528 2.022919 0 5.267689 0.711604 -1.911048 0 6.256255 5.390332 5.289455 0 15.417462 -2.764904 0.413882 0 3.65087 -0.3424 1.824822 0 8.587112 4.759734 8.105993 0 9.212205 2.961814 2.283053 0 11.811135 5.872667 4.936936 0 9.104779 7.214013 4.66865 0 11.471618 0.769187 4.230721 0 7.068045 -0.804092 3.059261 0 15.442213 -1.815991 1.357594 0 7.613158 3.589611 0.501993 0 14.935085 3.689514 3.9648 0 6.998793 2.564969 6.835327 0 6.382445 6.049812 2.455725 0 14.836442 -0.093966 -0.189833 0 15.102734 -2.388735 -0.834974 0 1.301551 -1.492098 -1.179294 0 1.056885 0.845027 -0.39958 0 5.735222 1.547639 -3.091026 0 10.229641 2.902497 1.283884 0 13.268375 5.425776 4.750029 0 13.457619 3.995975 4.239705 0 14.806063 -1.069702 -1.180718 0 6.37479 1.165223 6.881385 0 9.5455 4.108956 4.794593 0 6.021815 -0.354213 0.393856 0 8.219103 6.332387 6.372318 0 10.180821 -0.924076 4.53066 0 3.589224 1.426562 0.860419 0 7.916234 0.95639 0.898704 0 7.509762 1.111122 3.915142 0 3.774359 -1.220982 -0.667688 0 8.8858 1.971922 7.663488 0 14.646023 2.535034 1.404088 0 15.743948 1.330117 5.279243 0 8.388107 5.300245 2.822172 0 5.97722 3.482006 2.822782 0 7.286904 3.078573 3.913011 0 3.300985 1.577215 -1.836046 0 3.376754 0.052718 -2.741012 0 5.7189 -0.291461 -1.967728 0 4.104197 -1.19881 1.784641 0 8.558403 4.149688 9.012819 0 9.186072 5.649407 8.317522 0 7.570651 5.072526 7.865925 0 11.300354 5.778822 3.975233 0 11.822863 6.936254 5.191653 0 9.515372 7.003405 3.679686 0 8.279619 7.921654 4.5421 0 9.867111 7.718327 5.263473 0 12.084454 0.531359 5.103647 0 11.951704 0.361465 3.340296 0 11.405011 1.853306 4.132336 0 7.351869 -1.365145 3.954605 0 5.988371 -0.650855 3.087026 0 7.325337 -1.413511 2.187722 0 15.698206 -2.135541 2.36421 0 6.548779 3.614426 0.269019 0 8.000316 4.610886 0.50973 0 8.106234 3.042517 -0.304621 0 15.525278 3.805215 4.877927 0 15.342895 4.380834 3.221391 0 6.679758 3.104574 7.731002 0 6.601171 3.124462 5.98663 0 5.381289 5.924335 2.877256 0 6.667135 7.101316 2.562605 0 6.338772 5.822073 1.389616 0 14.610824 0.938813 -0.438104 0 15.087631 -3.173171 -1.588928 0 1.874729 -2.405624 -1.028787 0 0.267632 -1.644549 -0.872348 0 1.339984 -1.185706 -2.223542 0 0.059469 0.600157 -0.03808 0 1.494424 1.615522 0.231586 0 1.005834 1.180979 -1.433267 0 5.422955 1.084793 -4.031057 0 5.31171 2.555109 -3.039821 0 6.825152 1.62638 -3.088698 0 10.162022 1.997093 0.672104 0 10.218196 3.784845 0.636122 0 11.177651 2.877608 1.82402 0 13.683532 6.128046 4.015208 0 13.825049 5.565186 5.677861 0 12.883561 3.848487 3.316748 0 13.086229 3.278702 4.976938 0 14.557882 -0.8146 -2.205827 0 6.734824 0.595301 7.742566 0 5.287089 1.251516 6.960241 0 6.591084 0.580911 5.983423 0 1.869906 -0.724954 0.649954