Gaussian 16 GINC-COMET-05-18 CROIX Rh RPTAD SM no adam 2 (from pIRC) ES64L-G16RevC.01 RB3LYP GenECP FOpt # scf=xqc B3LYP/genecp opt=(maxstep=10) freq=noraman int=ultrafine EmpiricalDispersion=gd3bj scrf=(pcm,solvent=dichloromethane) g16 /opt/gaussian/16.C.01/g16/l1.exe "/scratch/croix/35835926/Gau-13740.inp" -scrdir="/scratch/croix/35835926/" PT881417.400S 2020-09-13T19:14:47.000+02:00 0 1-A -4110.2561958 2.121E-9 4.638E-6 33.8835623,-20.0385503,-13.8450119,-0.1259009,-4.3933039,7.0360793 C01 [X(C62H50N4O17Rh2)] -0.9098401 -0.0642363 6.6741551 1278.4910000000018 AuxInfo=1/0/N:56,49,54,19,15,17,1,6,47,13,14,2,5,11,46,12,3,4,45;113,99,101,97,98,37,94,96,91,92,33,90,93,95,25,29;105,69,71,67,68,38,64,66,61,62,34,60,63,65,26,32;109,84,86,82,83,39,79,81,76,77,35,75,78,80,27,30;132,126,128,124,125,40,121,123,118,119,36,117,120,122,28,31;23;24/E:(5,6)(10,11);4*(2,3)(4,5)(7,8)(9,10)(13,14)(15,16);;/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,16.3,17.3,18.3;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:135C3C3C3C3C3C3HHHHC3C3C3C3C3HC3HC3HHHRhRhOOOOOOOOC3C3C3C3CCCCHHHHOCCHCHHHHC3HC3HHHNC3C3O1C3O1C3C3C3C3HC3HHHNC3C3O1C3O1C3C3C3C3HC3HHHNC3C3O1C3O1C3C3C3C3HC3HHHCHHHCHHHCHHHNC3C3O1C3O1C3C3C3C3HC3HHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;s11;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s11;s23;s23;s23;s23;s23;s24;s24;s24;s24;s25s29;s26s32;s27s30;s28s31;s33;s34;s35;s36;s37;s38;s39;s40;s4;s45;s46;s47;s46;s49;s49;s46;s47;s47;s54;s54;s56;s56;s49;s38;s60;s60;s61;s61;s62;s62s64;s64;s66;s67;s67;s68s69;s68;s69;s71;s39;s75;s75;s76;s76;s77;s77s79;s79;s81;s82;s82;s83s84;s83;s84;s86;s37;s90;s90;s91;s91;s92;s92s94;s94;s96;s97;s97;s98s99;s98;s99;s101;s38;s105;s105;s105;s39;s109;s109;s109;s37;s113;s113;s113;s40;s117;s117;s118;s118;s119;s119s121;s121;s123;s124;s124;s125s126;s125;s126;s128;s40;s132;s132;s132;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COMET-05-18 CROIX Rh RPTAD SM no adam 2 (from pIRC) 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 1/8=10,10=4,29=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 1/8=10,10=4,30=1/3 99//99 Rh RPTAD SM no adam 2 (from pIRC) Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "/scratch/croix/35835926/Gau-13741.chk" PT446105.300S 2020-09-14T10:45:01.000+02:00 1092.839 12.815 901.507 -21.908 -84.820 1142.631 1357.752 -12.216 1135.849 -26.161 -134.484 1573.156 0 1-A -4110.2561958 2.754E-9 4.639E-6 1.0283023 1.1042295 -4109.1519662 -4109.1510221 -4109.3405495 33.8835674,-20.0386279,-13.8449396,-0.1258833,-4.3933214,7.0360836 C01 [X(C62H50N4O17Rh2)] -0.9098393 -0.0642362 6.6741386 -0.2986317 -0.3121281 0.2492638 -0.2868818 -0.3035371 0.1836137 0.2456951 0.1814574 -0.4010835 0.6548543 0.3711211 -0.4362151 -0.0906481 -0.0268693 -0.0114146 0.4009241 0.0379897 -0.0090024 -1.3407123 -0.4688409 0.2588113 0.1617908 -0.185735 0.2828155 0.4088943 0.3321746 -0.6111579 1.1243376 -0.8811359 0.5982008 -0.2079262 0.8165543 -0.4020243 -0.4500242 -0.7106026 0.5523931 -0.6918618 0.310242 -0.157064 0.1328538 -0.1167927 -0.068114 0.0067542 -0.183527 0.0187195 0.2025853 -0.1090057 0.0838676 0.0381564 0.1956468 -0.266203 -0.0210987 -0.2272736 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