Gaussian 16 6-Mar-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 229 229 493 493 2473 (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 1781.8881000000038 0 1 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g16 /usr/local/g16/l1.exe "/das/ab-db/new_set/lipo-glyco-peptides/teicoplanin_0/chgs/Gau-621060.inp" -scrdir="/das/ab-db/new_set/lipo-glyco-peptides/teicoplanin_0/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 C88H97Cl2N9O33 Framework group C1[X(C88H97Cl2N9O33)] Deg. of freedom 681 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 2473 A 2473 A 4423 2473 33926.4347219706 229 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 0 0 0 0 0 0 0 0 0 0 0 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4.43710 4.44535 4.45308 4.45754 4.46968 4.47797 4.48233 4.48488 4.48941 4.49418 4.50945 4.51217 4.51641 4.51848 4.52777 4.52944 4.54655 4.55210 4.56579 4.57529 4.59139 4.59802 4.60100 4.60661 4.61247 4.62380 4.62659 4.63998 4.65061 4.65573 4.65931 4.67223 4.68907 4.69603 4.71083 4.71329 4.72085 4.73207 4.73387 4.74262 4.76142 4.76708 4.77078 4.79103 4.79440 4.81813 4.81992 4.83498 4.84007 4.85308 4.86219 4.86913 4.88382 4.90222 4.91410 4.92288 4.92594 4.94167 4.95173 4.96362 4.97378 5.02637 5.04139 5.06060 5.20662 1-A. 489 490 491 492 493 494 495 496 497 498 O|O|O|O|O|V|V|V|V|V -0.18066 -0.17184 -0.16520 -0.15804 -0.15296 -0.10636 -0.08918 -0.08446 -0.07284 -0.05115 0.00003 0.00001 -0.00000 0.00002 -0.00005 -0.00000 0.00000 0.00000 -0.00001 0.00017 -0.00011 -0.00004 -0.00001 -0.00011 0.00025 -0.00001 -0.00000 0.00000 0.00004 -0.00103 1 Cl 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 1 Cl 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ 1.99865 1.98798 1.99035 1.99203 1.99014 1.46202 1.18728 1.28590 1.15143 0.51541 0.44021 0.59542 0.42183 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 Cl Cl O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O N N N N N N N N N H 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 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 H H H H H H H H H H H H H H H H H H H H H H H -0.007767 0.024693 -0.511764 -0.540794 -0.493854 -0.579868 -0.564898 -0.592463 -0.585620 -0.585959 -0.540752 -0.515888 -0.570754 -0.554222 -0.598459 -0.529611 -0.586984 -0.595648 -0.546019 -0.543564 -0.547934 -0.580240 -0.589145 -0.544162 -0.513492 -0.597581 -0.622006 -0.579208 -0.600025 -0.528158 -0.497425 -0.550461 -0.574118 -0.532425 -0.522202 -0.513692 -0.519546 -0.461522 -0.510969 -0.557397 -0.506975 -0.496416 -0.545050 -0.523551 0.363086 -0.008931 0.155899 0.154706 0.469465 0.117504 -0.010005 0.170210 0.153006 0.113938 0.380579 0.062309 0.048565 -0.042859 0.036257 0.145774 0.574704 0.608872 0.596071 0.141042 0.163246 0.184776 0.142760 0.305726 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0.358226 0.111068 0.118105 0.117145 0.166326 0.086605 0.124508 0.151675 0.290278 0.093783 0.084167 0.086698 0.084542 0.318653 0.318488 0.313005 0.082010 0.062676 0.057814 0.087119 0.098903 0.314343 0.080841 0.081497 0.087254 0.316726 0.115030 0.095520 0.154148 0.358345 0.085634 0.091288 0.315168 0.155167 0.270737 0.160651 0.095926 0.152514 0.099448 0.091401 0.092358 0.105080 0.099897 0.066360 0.123938 0.305867 0.114701 0.197833 0.134190 0.374669 0.344690 0.355439 0.076283 0.107805 0.332927 -0.00000 alpha 489 490 491 492 493 494 495 496 497 498 O O O O O V V V V V -0.180657 -0.171837 -0.165198 -0.158042 -0.152963 -0.106361 -0.089180 -0.084461 -0.072843 -0.051147 2.007478 1.694465 1.847981 2.186024 2.159588 1.747150 1.528404 1.671856 1.410802 1.715423 7.251550231624D+03 -33.8583 42.6121 20.2273 58.0631 -904.7722 -559.5882 -696.6381 -84.3049 -4.1385 148.4912 -184.4394 160.7446 23.6947 -84.3049 -4.1385 148.4912 -638.9012 3247.2351 550.2782 -1013.1977 783.1454 435.9099 -713.7304 708.4022 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2026-03-06T00:00:00.000 0 partial charges 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-7307.3292037 RMSD=2.827e-09 Dipole=-2.1601863,14.3103045,17.6744623 Quadrupole=-48.2404786,77.7530172,-29.5125386,34.9396085,86.1718057,139.8434757 PG=C01 [X(C88H97Cl2N9O33)] 0 1.465 -3.32 2.858 0 -5.104 3.028 0.941 0 5.12 -5.631 -3.296 0 4.45 -4.698 -1.323 0 -3.369 -1.887 4.557 0 5.161 -8.826 -2.078 0 7.75 -6.616 -3.295 0 -3.485 -2.539 2.343 0 -4.506 -5.607 4.47 0 -4.615 -3.007 6.941 0 6.832 -5.728 -5.731 0 5.534 2.309 -9.459 0 -2.134 -4.63 3.649 0 5.693 1.819 -7.195 0 -1.107 -3.176 1.366 0 4.339 -8.715 0.42 0 4.011 5.612 -7.479 0 6.466 5.819 -8.884 0 3.22 3.001 -6.742 0 6.438 -2.619 -2.909 0 -6.191 -1.334 5.421 0 -4.376 0.318 2.075 0 3.721 0.044 -0.663 0 8.176 4.488 -10.669 0 0.633 -0.637 -1.864 0 4.147 -3.055 -7.791 0 2.957 -0.668 -8.048 0 9.288 -1.213 -7.875 0 2.977 -3.495 -5.93 0 -0.121 3.893 -1.413 0 0.572 2.447 2.83 0 4.853 6.459 2.298 0 5.043 2.118 0.43 0 0.196 5.294 7.014 0 4.917 9.135 2.651 0 5.385 -6.699 0.223 0 -6.568 -2.876 3.819 0 3.283 -1.374 -2.373 0 4.679 -2.605 -4.364 0 1.48 1.436 -2.081 0 -0.01 2.226 0.098 0 0.02 4.503 2.051 0 0.791 4.992 4.811 0 2.277 6.299 7.852 0 1.326 6.003 8.031 0 5.783 -6.608 -1.172 0 6.189 -7.904 -1.898 0 6.643 -7.481 -3.318 0 4.685 -5.892 -1.988 0 5.434 -6.821 -4.005 0 -5.21 -3.392 3.74 0 -4.907 -4.352 4.931 0 -3.938 -3.769 5.981 0 -2.813 -2.933 5.35 0 -4.227 -2.22 3.519 0 3.475 -3.832 -1.9 0 5.685 -6.493 -5.483 0 4.171 -2.457 -2.041 0 -1.705 -3.742 4.648 0 2.249 -3.778 -1.024 0 4.618 -7.612 0.856 0 5.254 -2.59 -3.165 0 -6.966 -1.914 4.68 0 4.829 4.498 -7.765 0 5.621 4.703 -9.059 0 3.939 3.261 -7.912 0 6.403 3.418 -9.37 0 -2.812 -1.541 1.681 0 4.826 2.054 -8.264 0 2.391 -3.666 0.352 0 0.977 -3.833 -1.579 0 -8.453 -1.637 4.66 0 3.29 -0.177 -1.791 0 2.741 0.994 -2.65 0 4.163 -7.152 2.223 0 5.266 -2.854 -5.656 0 -1.57 -1.907 1.128 0 -9.17 -2.553 5.664 0 6.026 -1.729 -6.273 0 5.447 -0.472 -6.471 0 -3.255 -0.234 1.446 0 0. -3.508 0.595 0 1.274 -3.531 1.157 0 -0.137 -3.699 -0.775 0 7.15 3.518 -10.705 0 2.74 0.63 -4.115 0 -1.326 0.231 0.059 0 -0.553 1.208 -0.791 0 -8.815 -2.192 7.107 0 6.198 0.526 -7.093 0 -0.812 -1.002 0.407 0 4.088 -0.152 -5.97 0 -2.541 0.605 0.595 0 3.974 0.316 -4.676 0 -9.34 -3.199 8.142 0 0.563 0.553 -1.645 0 7.305 -1.98 -6.754 0 3.975 -3.187 -6.582 0 7.477 0.273 -7.56 0 1.603 0.531 -4.898 0 -8.242 -4.096 8.721 0 2.932 -0.269 -6.757 0 8.03 -0.991 -7.398 0 1.707 0.102 -6.207 0 -7.694 -5.1 7.71 0 0.126 3.496 -0.288 0 -6.406 -5.781 8.169 0 -3.955 1.422 2.802 0 0.689 4.479 0.748 0 -6.582 -6.664 9.402 0 -4.112 2.721 2.322 0 -3.26 1.23 3.991 0 2.189 4.323 0.949 0 -0.253 4.044 4.414 0 -1.68 4.604 4.539 0 -2.623 3.549 4.024 0 0.128 3.564 3.004 0 -3.42 3.769 2.911 0 -2.622 2.285 4.606 0 -5.29 -7.394 9.749 0 2.836 5.399 1.548 0 2.915 3.205 0.581 0 4.21 5.357 1.747 0 4.302 3.162 0.774 0 1.006 5.331 6.084 0 4.947 4.256 1.363 0 2.454 5.779 6.465 0 3.088 6.74 5.499 0 4.288 6.986 3.402 0 3.71 6.191 4.381 0 3.055 8.118 5.641 0 4.31 8.387 3.587 0 3.686 8.923 4.703 0 6.659 -5.947 -1.179 0 7.038 -8.356 -1.358 0 6.941 -8.384 -3.86 0 3.772 -6.524 -2.024 0 4.585 -7.517 -3.949 0 -5.157 -4.004 2.834 0 -5.856 -4.53 5.452 0 -3.498 -4.614 6.523 0 -2.328 -2.383 6.166 0 -4.813 -1.313 3.337 0 3.197 -4.2 -2.893 0 5.437 -5.794 0.669 0 4.84 -5.917 -5.868 0 5.738 -7.45 -6.024 0 4.669 -2.218 -1.097 0 4.772 -9.019 -1.193 0 7.416 -5.712 -3.168 0 -7.27 -3.377 3.3 0 -1.211 -4.353 5.409 0 -0.976 -3.032 4.241 0 -3.595 -5.525 4.121 0 -5.058 -2.261 6.488 0 2.809 -1.431 -3.267 0 5.533 4.329 -6.936 0 4.908 4.892 -9.88 0 3.25 3.426 -8.758 0 7.128 3.262 -8.553 0 7.574 -6.116 -5.242 0 4.204 1.182 -8.492 0 3.378 -3.645 0.786 0 0.856 -3.942 -2.645 0 -8.852 -1.794 3.656 0 -8.611 -0.597 4.947 0 3.452 1.818 -2.495 0 3.676 -2.827 -4.451 0 3.705 -7.986 2.747 0 3.425 -6.359 2.109 0 5.001 -6.774 2.803 0 5.894 -3.749 -5.634 0 -10.249 -2.454 5.521 0 -8.906 -3.592 5.459 0 -2.314 -4.121 2.841 0 -1.127 -3.683 -1.203 0 6.46 3.833 -11.49 0 7.54 2.529 -10.964 0 -1.23 1.721 -1.488 0 -9.227 -1.202 7.316 0 -7.732 -2.112 7.202 0 0.169 -1.285 0.073 0 1.247 2.416 -2.145 0 -2.947 1.578 0.371 0 4.874 0.42 -4.084 0 -10.117 -3.822 7.693 0 -9.801 -2.655 8.968 0 4.556 6.395 -7.624 0 7.12 5.803 -9.601 0 2.876 3.851 -6.437 0 7.731 -2.965 -6.62 0 8.048 1.045 -8.048 0 0.635 0.778 -4.489 0 -8.647 -4.632 9.582 0 -7.423 -3.466 9.074 0 0.253 1.95 1.041 0 0.832 0.028 -6.833 0 -8.456 -5.854 7.494 0 -7.474 -4.571 6.783 0 8.871 4.18 -10.074 0 -5.658 -5.012 8.373 0 -6.027 -6.397 7.349 0 0.518 5.466 0.305 0 3.527 -1.465 -8.159 0 -7.372 -7.395 9.213 0 -6.887 -6.054 10.253 0 9.523 -2.135 -7.713 0 -3.194 0.235 4.402 0 -0.441 5.365 2.293 0 -0.179 3.166 5.067 0 -1.791 5.533 3.978 0 -1.868 4.819 5.593 0 -3.494 4.752 2.471 0 -2.087 2.11 5.526 0 -5.424 -8.019 10.63 0 -4.976 -8.028 8.922 0 -4.495 -6.68 9.952 0 2.286 6.288 1.825 0 2.44 2.348 0.132 0 1.561 5.103 4.163 0 6.015 4.231 1.502 0 3.056 4.864 6.501 0 3.766 5.119 4.255 0 4.514 1.371 0.046 0 2.349 7.301 7.854 0 2.924 5.908 8.513 0 2.544 8.605 6.461 0 3.673 9.996 4.833 0 4.889 10.073 2.876