Gaussian 16 26-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 146 146 266 266 1430 (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 918.5501000000015 3 1 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g16 /usr/local/g16/l1.exe "/das/ab-db/new_set/polymyxin/SPR-741_+3/chgs/Gau-519335.inp" -scrdir="/das/ab-db/new_set/polymyxin/SPR-741_+3/chgs/" NProcShared=64 Mem=54Gb #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 C44H76N13O13(3+) Framework group C1[X(C44H76N13O13)] Deg. of freedom 432 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 1430 A 1430 A 2492 1430 12698.1573936516 146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 918.5501000000015 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271 O|O|O|O|O|V|V|V|V|V -0.43334 -0.43233 -0.42054 -0.40858 -0.39361 -0.29794 -0.26696 -0.25175 -0.24580 -0.24139 1 1 O 1S 0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00469 -0.00028 -0.00028 -0.00304 0.00154 2 2S 3 2PX 1 1 O 1S 2 2S 3 2PX 4 2PY 0.00483 -0.06928 0.17353 -0.08642 0.04265 1 1 2 3 4 5 6 7 8 9 1 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ 1.99226 0.88246 0.99445 0.94778 0.95881 1.09760 0.62439 0.62651 0.49550 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O N N N N N N N N N N H N H N H N C C C C C C C C C C C C C C C C C C C C C C C C C 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 H H H H H H H -0.603959 -0.605642 -0.513219 -0.489604 -0.561220 -0.540216 -0.493206 -0.486313 -0.487764 -0.574311 -0.552297 -0.503652 -0.512617 -0.499877 -0.537026 -0.519607 -0.497911 -0.528328 -0.556004 -0.574161 -0.536305 -0.527242 -0.544046 0.366698 -0.525681 0.368194 -0.556546 0.352325 -0.552448 -0.031226 -0.197372 -0.077346 -0.045695 -0.068768 0.651581 -0.012472 0.631957 -0.047127 -0.040094 -0.218962 -0.336250 -0.313744 -0.237578 -0.167345 0.622253 -0.023275 -0.245135 0.645204 -0.074075 0.617345 -0.207558 0.612190 0.138202 -0.142541 0.128525 0.612334 -0.160168 -0.141525 0.005057 0.536090 -0.357747 -0.104115 -0.135765 0.000723 0.003533 0.547888 -0.075829 -0.090233 0.192912 -0.080837 -0.323223 0.585763 -0.407843 0.187298 0.109265 0.099493 0.096585 0.196732 0.151269 0.330048 0.198007 0.295096 0.206201 0.119447 0.147623 0.166988 0.136373 0.072340 0.120845 0.129181 0.105984 0.110597 0.100370 0.134981 0.125888 0.173749 0.226832 0.170751 0.147428 0.150547 0.283924 0.295779 0.135026 0.090441 0.196622 0.114010 0.099680 0.258962 0.186550 0.194746 0.299465 0.264134 0.201036 0.190970 0.197207 0.218429 0.176505 0.144864 0.146577 0.167905 0.097975 0.028207 0.272374 0.351134 0.393098 0.175544 0.093603 0.174115 0.379691 0.370538 0.343615 0.372287 0.366732 0.126581 0.095307 0.099533 0.122988 0.272547 0.127940 0.032274 0.130751 0.336511 0.339080 0.117393 0.162520 0.169184 3.00000 alpha 262 263 264 265 266 267 268 269 270 271 O O O O O V V V V V -0.433336 -0.432332 -0.420538 -0.408584 -0.393609 -0.297941 -0.266958 -0.251751 -0.245803 -0.241393 1.207527 2.348914 2.000329 2.372217 2.305350 1.130948 1.881045 1.674643 1.401360 1.322184 3.382490112965D+03 -31.7602 -19.5855 -19.6311 42.1626 -189.0537 -121.6346 -302.0924 24.7871 62.3957 -6.5535 15.2065 82.6256 -97.8322 24.7871 62.3957 -6.5535 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PRIDE SGERVASONI 2025-12-26T00:00:00.000 0 partial charges 3 1 Version=ES64L-G16RevA.03 State=1-A HF=-3411.5140575 RMSD=3.075e-09 Dipole=10.1376773,13.1278638,0.2235403 Quadrupole=16.9891694,-14.6109904,-2.378179,51.5680849,54.6051602,-34.8779447 PG=C01 [X(C44H76N13O13)] 0 2.2668498269 2.4691911894 -1.2042784053 0 2.536285308 1.9717965183 -4.2411257984 0 5.9749538892 3.8235587186 0.6091997952 0 -1.6332036916 -0.9574960923 -4.1980794407 0 4.4355101615 -0.2891693846 4.9789268012 0 -0.4986249182 -0.9914483592 -1.5784743073 0 4.3465686064 1.3561539155 0.8814278591 0 2.4664628673 -1.2504764498 0.8038056717 0 -3.8885562977 -3.7183084729 1.10441053 0 -3.8020348628 0.2134259855 2.6798650775 0 -6.0776211714 -3.2129513574 7.7482962824 0 -7.2480843578 -2.1363793545 3.7952512192 0 -5.4350248866 -5.7860516416 7.0570448834 0 1.8671108267 0.33457447 -2.8495408171 0 4.4269662029 2.4508060426 -1.8914076651 0 -0.7045233142 1.0407773194 -3.6999437622 0 3.695110821 3.9098440322 0.6680685 0 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