Gaussian 16 GINC-COMET-07-04 ABELLING -15.99539837 ES64L-G16RevC.01 RB3LYP 6-31+G(d,p) FOpt # opt freq b3lyp/6-31+g(d,p) empiricaldispersion=gd3bj temperature=219.15 g16 /opt/gaussian/16.C.01/g16/l1.exe "/scratch/abelling/37510562/Gau-8612.inp" -scrdir="/scratch/abelling/37510562/" PT93557.100S 2020-12-22T19:50:44.000+01:00 0 1-A -3714.5535162 6.33E-9 3.234E-6 8.57665,-8.3177311,-0.2589189,10.4577368,-15.2755319,1.581219 C01 [X(C37H35Cl1F12N2O3Si1)] -2.0946744 -0.7100031 1.7444486 811.9268383999998 AuxInfo=1/0/N:18,22,57,61,65,86,88,4,84,85,3,1,35,36,44,45,41,50,16,34,43,37,39,46,48,83,27,2,14,12,29,31,33,55,54,52,53,26,70,71,72,73,74,75,79,80,81,76,77,78,11,28,30,32,56,69/E:(1,2)(3,4,5)(6,7)(9,10)(13,14,15,16)(17,18)(20,21)(22,23,24,25)(26,27)(31,32)(34,35,36,37)(39,40,41,42,43,44,45,46,47,48,49,50)(53,54)/CRV:6.3,7.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,31.3,32.3,53.1,54.1/rA:91CCCCHHHHHHNCHCHCHCHHHCHHHClC3NC3O1C3O1CC3C3C3C3HC3HC3HC3C3C3C3HC3HC3HCCCCOCHHHCHHHCHHHSiFFFFFFFFFFFFHC3C3C3C3HC3HHH/rB:;s2;s1s3;s1;s1;s2;s3;s4;s4;s1s2;s11;s12;s12;s14;s14;s16;s16;s18;s18;s18;s16;s22;s22;s22;s14;;s12;s28;s29;s27s28;s31;s2;s33;s34;s34;s35;s35;s36;s36;s37s39;s41;s33;s43;s43;s44;s44;s45;s45;s46s48;s50;s46;s48;s39;s37;s33;;s57;s57;s57;;s61;s61;s61;;s65;s65;s65;s56s57s61s65;s55;s55;s55;s54;s54;s54;s53;s53;s53;s52;s52;s52;s3;s27s29;s83;s27;s84;s84;s85s86;s85;s86;s88;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COMET-07-04 ABELLING -15.99539837 ES64L-G16RevC.01 RB3LYP 6-31+G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G(d,p) Freq 2 q #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G(d,p) Fre 1/10=4,29=7,30=1,38=1,40=1,112=219150/1,3 2/12=2,40=1/2 3/5=1,6=6,7=111,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,124=41,140=1/1,2,3 4/5=101/1 5/5=2,38=6,98=1/2 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 1/10=4,30=1/3 99//99 -15.99539837 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "/scratch/abelling/37510562/Gau-8616.chk" PT726149.200S 2020-12-23T21:03:39.000+01:00 548.384 0.043 457.443 -25.648 6.657 445.216 773.185 -24.312 745.329 -39.393 22.721 671.061 0 1-A -3714.5535162 4.925E-9 3.233E-6 0.6731484 0.705043 -3713.8484732 -3713.8477792 -3713.9415423 8.5766519,-8.3177307,-0.2589212,10.4577427,-15.275531,1.581219 C01 [X(C37H35Cl1F12N2O3Si1)] -2.0946741 -0.7100038 1.744448 0.1826926 -0.0914726 -0.0980323 -0.0634018 0.3435434 0.0206723 -0.1300504 0.0052574 0.1256353 0.3007631 0.2130139 0.0728428 0.3983648 0.0919953 0.1117981 0.3100588 0.1133823 0.2575135 0.0775569 -0.0415026 -0.0585245 0.0003899 -0.0149582 0.0202593 -0.0650718 0.0127452 0.0039619 0.1286462 0.0237317 -0.0027122 0.020244 0.1072507 -0.027178 -0.0001975 -0.0146074 0.0094916 0.0376557 -0.0543076 -0.0269985 -0.0255262 -0.0139124 -0.0079168 0.0279828 -0.0067283 0.0407001 0.0017788 0.0543419 0.0945492 0.0319207 0.0057318 -0.0127838 0.0667566 -0.0646994 -0.0752026 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548.3836934|0.0414701|457.4431421|-25.6476699|6.6573005|445.2162597 811.9268383999998 AuxInfo=1/0/N:18,22,57,61,65,86,88,4,84,85,3,1,35,36,44,45,41,50,16,34,43,37,39,46,48,83,27,2,14,12,29,31,33,55,54,52,53,26,70,71,72,73,74,75,79,80,81,76,77,78,11,28,30,32,56,69/E:(1,2)(3,4,5)(6,7)(9,10)(13,14,15,16)(17,18)(20,21)(22,23,24,25)(26,27)(31,32)(34,35,36,37)(39,40,41,42,43,44,45,46,47,48,49,50)(53,54)/CRV:6.3,7.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,31.3,32.3,53.1,54.1/rA:91CCCCHHHHHHNCHCHCHCHHHCHHHClC3NC3O1C3O1CC3C3C3C3HC3HC3HC3C3C3C3HC3HC3HCCCCOCHHHCHHHCHHHSiFFFFFFFFFFFFHC3C3C3C3HC3HHH/rB:;s2;s1s3;s1;s1;s2;s3;s4;s4;s1s2;s11;s12;s12;s14;s14;s16;s16;s18;s18;s18;s16;s22;s22;s22;s14;;s12;s28;s29;s27s28;s31;s2;s33;s34;s34;s35;s35;s36;s36;s37s39;s41;s33;s43;s43;s44;s44;s45;s45;s46s48;s50;s46;s48;s39;s37;s33;;s57;s57;s57;;s61;s61;s61;;s65;s65;s65;s56s57s61s65;s55;s55;s55;s54;s54;s54;s53;s53;s53;s52;s52;s52;s3;s27s29;s83;s27;s84;s84;s85s86;s85;s86;s88;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;