Gaussian 16 19-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 133 133 338 338 1581 (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 1269.0789000000022 -1 1 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g16 /usr/local/g16/l1.exe "/das/ab-db/new_set/lipo-glyco-peptides/A47934_-1/chgs/Gau-391267.inp" -scrdir="/das/ab-db/new_set/lipo-glyco-peptides/A47934_-1/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 C58H43Cl3N7O21S(1-) Framework group C1[X(C58H43Cl3N7O21S)] Deg. of freedom 393 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 1581 A 1581 A 2917 1581 18918.5963396401 133 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 1269.0789000000022 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4.70972 4.72192 4.73061 4.74748 4.76341 4.77238 4.78190 4.78826 4.82922 4.83796 4.85317 4.86615 4.88787 4.91157 4.93212 4.94139 4.96227 5.00556 5.06386 5.10162 5.13282 5.26458 1-A. 334 335 336 337 338 339 340 341 342 343 O|O|O|O|O|V|V|V|V|V -0.12176 -0.11329 -0.10205 -0.09700 -0.08535 -0.05359 -0.02104 0.00244 0.01232 0.01539 0.00000 0.00073 -0.00017 -0.00011 0.00007 -0.00000 0.00002 0.00004 -0.00011 0.00009 0.00000 -0.00257 0.00087 0.00022 -0.00059 0.00001 -0.00005 -0.00016 0.00037 -0.00032 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 1.98795 1.99129 1.99215 1.98924 1.46010 1.24976 1.30886 1.06812 0.51390 0.53080 0.60844 0.33770 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 Cl Cl Cl S 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 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 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 -0.026984 -0.000028 0.036224 1.161309 -0.561430 -0.618831 -0.533801 -0.551163 -0.476714 -0.567126 -0.608979 -0.586359 -0.540225 -0.487315 -0.528249 -0.585714 -0.573342 -0.572491 -0.627318 -0.480821 -0.530952 -0.559301 -0.607110 -0.545781 -0.591645 -0.495320 -0.527350 -0.515454 -0.529325 -0.536719 -0.532752 -0.524730 0.359693 -0.066301 -0.074590 0.157054 -0.066498 0.132918 0.641162 -0.106287 0.613560 0.209061 -0.043135 -0.084323 0.571517 -0.083770 0.086300 -0.112732 0.056310 -0.039800 -0.053806 0.656621 -0.229374 0.379522 0.062597 0.624489 0.313096 -0.160473 -0.129443 -0.155258 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