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g16 /usr/local/g16/l1.exe "/das/ab-db/new_set/lipo-glyco-peptides/chloroeremomycin_+2/chgs/Gau-436029.inp" -scrdir="/das/ab-db/new_set/lipo-glyco-peptides/chloroeremomycin_+2/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 C73H90Cl2N10O26(2+) Framework group C1[X(C73H90Cl2N10O26)] Deg. of freedom 597 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 2123 A 2123 A 3786 2123 26785.2184311573 201 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 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0.77527 0.77763 0.78028 0.78187 0.78302 0.78437 0.78668 0.78789 0.78922 0.79071 0.79156 0.79484 0.79588 0.79609 0.79872 0.80014 0.80176 0.80223 0.80412 0.80623 0.80709 0.81007 0.81078 0.81346 0.81557 0.81891 0.82201 0.82240 0.82468 0.82488 0.82738 0.82967 0.83000 0.83185 0.83307 0.83487 0.83582 0.83913 0.83951 0.84156 0.84314 0.84584 0.84860 0.85266 0.85307 0.85439 0.85580 0.85728 0.85911 0.86049 0.86221 0.86440 0.86663 0.86799 0.86878 0.87160 0.87354 0.87579 0.87762 0.88032 0.88255 0.88418 0.88568 0.88762 0.89039 0.89185 0.89401 0.89621 0.89730 0.90031 0.90209 0.90351 0.90407 0.90837 0.91089 0.91246 0.91660 0.91757 0.91947 0.92244 0.92470 0.92590 0.92705 0.92998 0.93331 0.93610 0.93916 0.94097 0.94298 0.94480 0.94742 0.94862 0.95037 0.95304 0.95496 0.95865 0.96015 0.96277 0.96349 0.96741 0.96823 0.97210 0.97301 0.97775 0.97861 0.98204 0.98421 0.98533 0.98865 0.99112 0.99494 0.99793 0.99976 1.00060 1.00205 1.00350 1.00989 1.01032 1.01276 1.01580 1.01670 1.02009 1.02431 1.02703 1.02835 1.03331 1.03438 1.03659 1.04053 1.04365 1.04519 1.04866 1.05007 1.05128 1.05429 1.05920 1.06010 1.06228 1.06470 1.06718 1.07066 1.07183 1.07278 1.07880 1.08350 1.08361 1.08551 1.09010 1.09554 1.09619 1.09821 1.09896 1.10172 1.10271 1.10493 1.10581 1.11359 1.11600 1.11632 1.11995 1.12145 1.12334 1.12689 1.12960 1.13121 1.13542 1.14023 1.14068 1.14240 1.14450 1.14923 1.15202 1.15303 1.15355 1.15666 1.15883 1.16005 1.16310 1.16802 1.16902 1.17170 1.17410 1.17520 1.17922 1.18196 1.18534 1.18718 1.19139 1.19238 1.19354 1.19632 1.20140 1.20327 1.20571 1.20877 1.20925 1.21117 1.21496 1.22021 1.22347 1.22534 1.22669 1.22890 1.23115 1.23517 1.23838 1.24062 1.24359 1.24437 1.24920 1.25252 1.25531 1.25702 1.26004 1.26062 1.26400 1.26702 1.26938 1.27098 1.27496 1.27633 1.27904 1.27925 1.27996 1.28209 1.28327 1.28389 1.28674 1.29031 1.29294 1.29598 1.29808 1.29904 1.30056 1.30390 1.30488 1.30908 1.30994 1.31146 1.31271 1.31485 1.31685 1.31851 1.32346 1.32551 1.32839 1.33118 1.33297 1.33550 1.33718 1.33895 1.34139 1.34203 1.34614 1.34903 1.35015 1.35133 1.35264 1.35729 1.35887 1.36027 1.36358 1.36759 1.36815 1.37231 1.37408 1.37479 1.37728 1.37757 1.37840 1.38299 1.38405 1.38477 1.38710 1.38989 1.39181 1.39276 1.39609 1.39974 1.40325 1.41013 1.41272 1.41302 1.41581 1.41968 1.42215 1.42370 1.42687 1.43007 1.43806 1.44001 1.44467 1.44543 1.44661 1.44968 1.45044 1.45344 1.45728 1.46007 1.46194 1.46609 1.46940 1.47112 1.47440 1.48038 1.48478 1.48531 1.48704 1.48926 1.49556 1.49764 1.49836 1.50237 1.50472 1.50622 1.50831 1.51080 1.51601 1.51826 1.52208 1.52264 1.52450 1.52851 1.53301 1.53453 1.53676 1.53945 1.54717 1.55324 1.55411 1.55501 1.55733 1.55993 1.56073 1.56416 1.56579 1.57035 1.57544 1.57675 1.57921 1.58003 1.58425 1.58640 1.58825 1.58886 1.59029 1.59615 1.60180 1.60203 1.60425 1.60778 1.60924 1.61231 1.61665 1.61753 1.61939 1.62204 1.62487 1.62803 1.63128 1.63406 1.63558 1.63701 1.63906 1.64146 1.64245 1.64608 1.65021 1.65168 1.65394 1.65608 1.65885 1.65941 1.66046 1.66396 1.66748 1.66873 1.67235 1.67341 1.67582 1.67619 1.67843 1.68029 1.68226 1.68532 1.68749 1.69069 1.69229 1.69363 1.69655 1.69771 1.69815 1.70294 1.70396 1.70904 1.70959 1.71100 1.71268 1.71423 1.71538 1.71614 1.71720 1.71849 1.71995 1.72134 1.72341 1.72834 1.73106 1.73167 1.73333 1.73534 1.73762 1.73932 1.74139 1.74371 1.74574 1.74706 1.74786 1.75146 1.75354 1.75779 1.75862 1.76113 1.76282 1.76596 1.76736 1.76965 1.77092 1.77130 1.77345 1.77538 1.77649 1.77762 1.78124 1.78291 1.78474 1.78660 1.78838 1.78998 1.79112 1.79350 1.79564 1.79664 1.79787 1.80045 1.80082 1.80324 1.80460 1.80609 1.81037 1.81243 1.81294 1.81482 1.81611 1.81863 1.81949 1.82086 1.82132 1.82832 1.82954 1.83034 1.83078 1.83618 1.83681 1.83812 1.83990 1.84170 1.84254 1.84381 1.84548 1.84685 1.84907 1.84967 1.85096 1.85210 1.85221 1.85429 1.85566 1.85809 1.86013 1.86101 1.86310 1.86390 1.86636 1.86684 1.87082 1.87140 1.87198 1.87285 1.87548 1.87748 1.87961 1.88168 1.88336 1.88591 1.88710 1.89042 1.89063 1.89170 1.89419 1.89546 1.89574 1.89754 1.89913 1.90006 1.90370 1.90445 1.90733 1.90774 1.90950 1.91113 1.91315 1.91345 1.91506 1.91791 1.92022 1.92042 1.92222 1.92315 1.92709 1.92867 1.93129 1.93440 1.93523 1.93649 1.93778 1.93929 1.94024 1.94170 1.94399 1.94459 1.94563 1.94829 1.94994 1.95116 1.95375 1.95493 1.95596 1.95873 1.95905 1.96395 1.96497 1.96636 1.96976 1.97305 1.97592 1.97721 1.97896 1.98051 1.98063 1.98519 1.98674 1.98967 1.99040 1.99321 1.99632 1.99753 1.99920 2.00183 2.00282 2.00507 2.00645 2.00715 2.00893 2.01017 2.01108 2.01138 2.01379 2.01519 2.01795 2.01877 2.02355 2.02426 2.02547 2.02856 2.02925 2.03185 2.03376 2.03588 2.04061 2.04236 2.04366 2.04441 2.04667 2.04931 2.05291 2.05320 2.05668 2.06080 2.06148 2.06694 2.06810 2.06925 2.07081 2.07291 2.07550 2.07604 2.07902 2.08008 2.08341 2.08513 2.08793 2.08969 2.09398 2.09903 2.09994 2.10205 2.10437 2.10603 2.10848 2.11235 2.11536 2.11662 2.11866 2.12111 2.12335 2.12601 2.12918 2.12970 2.13090 2.13522 2.13855 2.14035 2.14128 2.14523 2.14907 2.15213 2.15617 2.15686 2.15785 2.15973 2.16310 2.16547 2.16732 2.17013 2.17090 2.17424 2.17712 2.17759 2.17835 2.18006 2.18198 2.18498 2.18571 2.18694 2.18854 2.19076 2.19437 2.19850 2.20275 2.20384 2.20577 2.20745 2.20879 2.21095 2.21207 2.21576 2.22004 2.22236 2.22398 2.22472 2.22821 2.23054 2.23486 2.23587 2.23766 2.23869 2.24330 2.24517 2.24716 2.25046 2.25318 2.25522 2.25605 2.25759 2.25789 2.26222 2.26577 2.26842 2.27008 2.27270 2.27606 2.27682 2.27886 2.27933 2.28214 2.28642 2.28798 2.29016 2.29260 2.29463 2.29595 2.29811 2.29962 2.30191 2.30527 2.30688 2.30800 2.30960 2.31147 2.31754 2.31922 2.32293 2.32637 2.32727 2.33261 2.33333 2.33463 2.33487 2.33830 2.34092 2.34158 2.34803 2.34908 2.35351 2.35515 2.35682 2.36043 2.36545 2.36895 2.36945 2.37145 2.37545 2.37713 2.37805 2.37998 2.38028 2.38681 2.38800 2.38933 2.39052 2.39223 2.39390 2.39838 2.40000 2.40350 2.40718 2.41169 2.41406 2.41425 2.41817 2.41938 2.42187 2.42459 2.42651 2.42834 2.43113 2.43318 2.43482 2.43826 2.44017 2.44180 2.44383 2.44753 2.44808 2.45160 2.45303 2.45347 2.45764 2.45968 2.46108 2.46551 2.46730 2.47036 2.47228 2.47524 2.47678 2.47872 2.47969 2.48017 2.48180 2.48348 2.48401 2.48548 2.48900 2.49052 2.49197 2.49585 2.49760 2.49852 2.50053 2.50174 2.50509 2.50664 2.50824 2.51217 2.51435 2.51721 2.51916 2.51996 2.52116 2.52561 2.52684 2.52932 2.53061 2.53222 2.53536 2.53596 2.53723 2.53784 2.53936 2.54368 2.54434 2.54542 2.54971 2.55082 2.55097 2.55189 2.55482 2.55663 2.55698 2.55957 2.56129 2.56309 2.56454 2.56595 2.56691 2.56881 2.56938 2.57187 2.57441 2.57679 2.57946 2.58211 2.58459 2.58684 2.58911 2.59077 2.59249 2.59566 2.59662 2.59713 2.60114 2.60330 2.60655 2.60734 2.61046 2.61141 2.61217 2.61554 2.61824 2.61970 2.62024 2.62199 2.62408 2.62582 2.62764 2.62932 2.63235 2.63499 2.63664 2.63824 2.63984 2.64192 2.64771 2.64994 2.65235 2.65439 2.65501 2.65554 2.65810 2.66105 2.66400 2.66609 2.66984 2.67198 2.67554 2.67970 2.68131 2.68284 2.68733 2.69093 2.69206 2.69644 2.69793 2.70197 2.70285 2.70523 2.70709 2.70871 2.71235 2.71397 2.71627 2.71851 2.72259 2.72464 2.72652 2.72748 2.73081 2.73166 2.73351 2.73514 2.73603 2.73761 2.73905 2.74017 2.74245 2.74361 2.74553 2.74673 2.74947 2.75410 2.75614 2.75775 2.76061 2.76350 2.76547 2.76761 2.76988 2.77213 2.77399 2.77611 2.77897 2.78141 2.78275 2.78706 2.79232 2.79490 2.79657 2.79996 2.80063 2.80479 2.80553 2.80954 2.81185 2.81999 2.82223 2.82303 2.82373 2.82493 2.82995 2.83152 2.83501 2.83696 2.84068 2.84961 2.85259 2.85691 2.85923 2.86399 2.86946 2.87206 2.87670 2.87814 2.88482 2.89061 2.89439 2.89610 2.90039 2.90301 2.90456 2.90518 2.91158 2.91649 2.91909 2.92226 2.92541 2.92865 2.93195 2.93841 2.93849 2.94581 2.94812 2.95023 2.95352 2.96117 2.96352 2.96742 2.97391 2.97700 2.98216 2.98261 2.98535 2.99273 2.99521 2.99964 3.00154 3.00494 3.00602 3.01320 3.01548 3.01835 3.02400 3.02709 3.03120 3.03458 3.04442 3.05213 3.05371 3.05548 3.06592 3.06960 3.07051 3.07406 3.07600 3.07677 3.07813 3.08326 3.08622 3.10178 3.10395 3.10543 3.11028 3.12227 3.12337 3.12866 3.13511 3.13727 3.13748 3.14742 3.15019 3.15252 3.15894 3.16992 3.17335 3.17792 3.18090 3.18629 3.18915 3.19560 3.19683 3.19814 3.19909 3.20245 3.20690 3.20939 3.21179 3.21687 3.21823 3.23187 3.23824 3.23970 3.24010 3.24697 3.25098 3.25734 3.26118 3.26715 3.27254 3.27627 3.27918 3.28189 3.28493 3.29151 3.29619 3.29926 3.30042 3.30306 3.30665 3.31133 3.31326 3.31597 3.31719 3.32076 3.32400 3.32522 3.32527 3.33358 3.33914 3.34219 3.34461 3.34696 3.34815 3.34974 3.35078 3.35271 3.35869 3.36197 3.36247 3.36594 3.36983 3.37957 3.38277 3.38879 3.38916 3.39917 3.40043 3.41174 3.41665 3.41700 3.43122 3.43528 3.43736 3.44520 3.45371 3.45463 3.46143 3.47250 3.48455 3.51038 3.51541 3.52265 3.57049 3.62815 3.66122 3.67471 3.70603 3.75723 3.82883 3.86412 3.86735 3.90882 3.91071 3.92510 3.95890 3.97369 3.97875 3.99002 3.99984 4.00157 4.01364 4.01833 4.02163 4.02930 4.03191 4.04430 4.04663 4.05499 4.05681 4.06151 4.06911 4.08775 4.09129 4.09259 4.10774 4.11208 4.11348 4.12609 4.15040 4.15421 4.15679 4.16443 4.17068 4.17688 4.17988 4.18837 4.20591 4.21070 4.21902 4.22172 4.23497 4.24255 4.24443 4.25345 4.26223 4.27734 4.27915 4.29696 4.29874 4.30082 4.30816 4.31717 4.31955 4.33416 4.34388 4.34836 4.35294 4.35537 4.35905 4.37030 4.37699 4.38564 4.39502 4.40585 4.40774 4.41483 4.42526 4.43091 4.44214 4.44742 4.45800 4.46025 4.46822 4.47550 4.48979 4.49838 4.50683 4.54232 4.54356 4.55608 4.56202 4.56714 4.57552 4.58876 4.59286 4.59579 4.60807 4.61810 4.62468 4.62582 4.64437 4.66067 4.70094 4.70659 4.71549 4.72768 4.74015 4.74284 4.75636 4.77071 4.78052 4.78837 4.81351 4.83537 4.87700 4.91652 4.92182 5.00147 5.15458 1-A. 415 416 417 418 419 420 421 422 423 424 O|O|O|O|O|V|V|V|V|V -0.27725 -0.26031 -0.23456 -0.22535 -0.21338 -0.16264 -0.14837 -0.14280 -0.13711 -0.13317 0.00001 0.00002 -0.00004 -0.00000 0.00004 -0.00002 0.00017 -0.00038 0.00035 0.00005 0.00002 -0.00005 0.00003 -0.00011 -0.00025 0.00020 -0.00060 0.00152 -0.00221 -0.00031 0.00012 -0.00018 -0.00023 0.00034 -0.00001 0.00080 -0.00363 -0.00222 0.00538 0.00268 0.00004 -0.00083 0.00014 0.00072 -0.00063 0.00190 0.00171 0.00006 0.00575 -0.00359 1 Cl 1S 2S 2PX 2PY 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 1.98817 1.99095 1.99222 1.98915 1.46947 1.22999 1.32217 1.06231 0.51503 0.48919 0.60163 0.31808 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 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 N H N H N N N N N N 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 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 0.045483 0.010580 -0.487808 -0.527115 -0.514781 -0.540895 -0.479099 -0.592840 -0.574528 -0.555629 -0.558509 -0.579573 -0.560430 -0.603757 -0.600659 -0.543556 -0.489556 -0.549480 -0.570903 -0.595560 -0.513362 -0.556848 -0.572647 -0.543772 -0.564218 -0.499232 -0.543141 -0.539224 -0.549879 0.376476 -0.521741 0.351189 -0.537261 -0.532940 -0.481175 -0.539227 -0.500033 -0.530909 -0.474509 0.356608 -0.589528 0.074403 0.135598 -0.224119 0.380481 0.148025 0.134372 0.128646 -0.359224 0.050974 0.165422 0.379544 0.117149 0.151358 -0.226592 -0.328469 0.153139 0.392591 -0.345154 0.040229 -0.360431 0.140921 -0.043403 0.243972 0.068992 0.305012 0.314940 0.651070 -0.078470 -0.128202 0.098586 -0.110621 -0.151644 0.307722 -0.056549 0.635540 -0.133024 -0.102705 -0.115337 -0.072472 0.561682 0.148560 0.077263 0.313202 -0.016250 -0.196432 -0.108751 -0.160910 0.584779 0.624967 -0.022946 -0.163184 0.286396 -0.103104 -0.118227 -0.080445 0.265269 0.072630 0.138196 -0.063215 0.349387 -0.156533 -0.092743 -0.313196 -0.127571 0.600947 -0.077899 0.622905 0.670870 -0.232641 -0.065020 -0.338936 -0.355030 -0.231828 0.181116 0.154343 0.140695 0.122580 0.082238 0.126975 0.128658 0.136292 0.147090 0.146815 0.115174 0.141440 0.101894 0.164104 0.345703 0.338926 0.155926 0.128317 0.162315 0.107243 0.103985 0.137589 0.127558 0.314652 0.125964 0.121237 0.194040 0.117391 0.113660 0.367355 0.349696 0.178466 0.113574 0.102298 0.335500 0.330269 0.145829 0.350632 0.123075 0.330995 0.262288 0.174124 0.084074 0.134137 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