Gaussian 16 GINC-COMET-01-10 CROIX Title ES64L-G16RevC.01 RB3LYP GenECP FTS # B3LYP/genecp opt=(ts,calcfc,noeigen,maxstep=1) freq=noraman EmpiricalDispersion=gd3bj scf=xqc int=ultrafine scrf=(pcm,solvent=dichloromethane) g16 /opt/gaussian/16.C.01/g16/l1.exe "/scratch/croix/37865656/Gau-12454.inp" -scrdir="/scratch/croix/37865656/" PT563563.100S 2021-01-20T07:32:27.000+01:00 0.000 0.000 0.000 0.000 0.000 0.000 1307.259 73.323 1285.235 -152.969 116.722 1827.538 0 1-A -4110.2334575 3.688E-9 1.707E-6 9.368318,-12.4839918,3.1156739,-7.216467,1.432653,5.0814932 C01 [X(C62H50N4O17Rh2)] 0.1126931 1.9478916 8.0801037 1278.4910000000018 AuxInfo=1/0/N:132,123,130,9,5,7,114,118,124,3,4,112,116,1,121,2,111,113,117;39,90,92,88,89,27,85,87,82,83,23,81,84,86,15,19;31,105,107,103,104,28,100,102,97,98,24,96,99,101,16,22;35,74,76,72,73,29,69,71,66,67,25,65,68,70,17,20;43,59,61,57,58,30,54,56,51,52,26,50,53,55,18,21;13;14/E:(5,6)(10,11);4*(2,3)(4,5)(7,8)(9,10)(13,14)(15,16);;/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3;4*2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15-1,16-1;;/rA:135C3C3C3C3C3HC3HC3HHHRhRhOOOOOOOOC3C3C3C3CCCCCHHHCHHHCHHHCHHHHHHNC3C3O1C3O1C3C3C3C3HC3HHHNC3C3O1C3O1C3C3C3C3HC3HHHHNC3C3O1C3O1C3C3C3C3HC3HHHNC3C3O1C3O1C3C3C3C3HC3HHHC3C3C3C3HC3OC3HHC3HCCHHHHHC3HC3HHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;;s13;s13;s13;s13;s13;s14;s14;s14;s14;s15s19;s16s22;s17s20;s18s21;s23;s24;s25;s26;s28;s31;s31;s31;s29;s35;s35;s35;s27;s39;s39;s39;s30;s43;s43;s43;s30;s29;s27;s30;s50;s50;s51;s51;s52;s52s54;s54;s56;s57;s57;s58s59;s58;s59;s61;s29;s65;s65;s66;s66;s67;s67s69;s69;s71;s72;s72;s73s74;s73;s74;s76;s28;s27;s81;s81;s82;s82;s83;s83s85;s85;s87;s88;s88;s89s90;s89;s90;s92;s28;s96;s96;s97;s97;s98;s98s100;s100;s102;s103;s103;s104s105;s104;s105;s107;s1;s111;s111;s112;s112;s113;s113;s114s116;s114;s116;s117;s118;s121;s121;s123;s123;s124;s124;s1;s124;s130;s130;s132;s132;s123;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COMET-01-10 CROIX Title ES64L-G16RevC.01 RB3LYP GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq 2 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq 1/5=1,8=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3 2/12=2,40=1/2 3/5=7,6=2,11=2,14=-4,16=1,17=8,25=1,30=1,70=2,71=2,74=-5,75=-5,82=7,116=1,124=41,140=1/1,2,3 4/5=101/1 5/5=2,8=3,13=1,38=6,98=1/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/5=1,8=1,10=4,11=1,30=1/3 99//99 Title Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "P05_J406_Rh_SPTAD_TSS2_to_a_prod_opt.chk" PT464554.100S 2021-01-21T01:02:41.000+01:00 1022.806 63.253 995.181 -48.888 76.657 1261.176 1302.793 73.075 1288.463 -145.687 112.164 1816.908 0 1-A -4110.2334575 2.862E-9 1.708E-6 1.0265877 1.1017177 -4109.1317399 -4109.1307957 -4109.3169106 9.3682731,-12.4840727,3.1157996,-7.2164782,1.4326592,5.0815186 C01 [X(C62H50N4O17Rh2)] 0.1126947 1.9478876 8.0800875 -0.2726278 -0.0663672 0.836076 0.1949049 -0.0738834 -0.6624435 0.8896876 -0.2172352 -3.0143956 0.6833234 0.4590265 0.4755643 0.2054821 -0.0094832 0.3594423 0.1161724 0.133356 0.3212726 -0.3301818 -0.0848029 -0.1058419 0.0014768 0.0841768 0.0166164 -0.0448933 -0.0632437 -0.1957673 -0.1473135 -0.1347452 -0.0917335 -0.1918328 -0.1237871 -0.2278311 0.089396 -0.1289852 -0.0512048 0.1454397 -0.032359 0.1103301 -0.1039189 0.056812 -0.1204993 0.1271753 -0.0286521 -0.0717778 0.1400129 -0.0278855 -0.0057698 -0.0286445 -0.080402 0.0322655 0.0023827 0.0320228 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