Gaussian 16 18-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 224 224 471 471 2382 (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 1695.3306000000036 2 1 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g16 /usr/local/g16/l1.exe "/das/ab-db/new_set/lipo-glyco-peptides/oritavancin_+2/chgs/Gau-347740.inp" -scrdir="/das/ab-db/new_set/lipo-glyco-peptides/oritavancin_+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 C86H99Cl3N10O26(2+) Framework group C1[X(C86H99Cl3N10O26)] Deg. of freedom 666 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 2382 A 2382 A 4265 2382 33633.8097993145 224 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 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0.126402 0.120024 0.172906 0.111218 0.120557 0.106588 0.158560 0.191527 0.327795 0.128757 0.128773 0.109000 0.170841 0.136694 0.108893 0.109847 0.103773 0.127013 0.167365 0.350821 0.055184 0.104304 0.107809 0.168202 0.179232 0.158790 0.318078 0.182531 0.331659 0.102218 0.138950 0.194369 0.349150 0.364909 0.107666 0.065044 0.048369 0.128447 0.157869 0.176812 0.332162 0.332840 0.123782 0.135218 0.123782 0.158773 0.103327 0.255279 0.183647 0.169965 0.083351 0.056583 0.056873 0.300979 0.288573 0.327802 0.118640 0.091031 0.102816 0.027446 0.136085 0.139759 0.175479 0.075670 0.146701 0.087717 0.100954 0.094175 0.154251 0.149773 0.202074 0.157661 0.156655 0.261959 0.053327 0.253371 0.353161 0.335748 0.314077 0.186796 0.316180 0.201484 0.113345 0.140680 0.292731 0.308831 0.345060 0.117167 0.145707 0.072728 0.092088 0.152063 0.136834 0.167722 0.227518 0.164723 2.00000 alpha 467 468 469 470 471 472 473 474 475 476 O O O O O V V V V V -0.279136 -0.269285 -0.258819 -0.257772 -0.244561 -0.235501 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GINC-PRIDE SGERVASONI 2025-12-18T00:00:00.000 0 partial charges 2 1 Version=ES64L-G16RevA.03 State=1-A HF=-7220.1499491 RMSD=3.993e-09 Dipole=-4.4255547,6.471343,-15.9993512 Quadrupole=11.0810085,-25.2095951,14.1285865,83.3300716,-111.0630081,49.8282801 PG=C01 [X(C86H99Cl3N10O26)] 0 3.3862447461 2.7557955847 3.9915129692 0 -2.713438633 2.8664079514 -0.1242441608 0 -2.5463803654 2.4163643667 -13.0965953425 0 1.7025363323 5.7450704593 -1.3530073558 0 -0.358548548 5.8202365851 -0.3610181669 0 3.5912395591 2.9995522533 -2.8305985893 0 -1.0911433908 6.2945313647 3.1305077789 0 -2.6933599409 6.9328627051 0.8275264415 0 -1.1610573708 4.5592726276 1.668658986 0 -0.3613954761 9.5041232765 1.7258088888 0 3.8986936245 -1.7654734689 -1.6362701874 0 5.2892224455 -1.2701769646 0.0950157627 0 5.3080471956 -1.4121135538 -4.8748151373 0 -0.9943113979 9.5325393464 4.6818240191 0 1.0580519011 2.9897017809 2.1190944175 0 -3.572222391 3.7830568672 2.6224937311 0 4.9293632981 -4.7075078478 0.7368234699 0 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