Gaussian 16 GINC-N2577 VONWOLFF P-Arm deprotonated ES64L-G16RevB.01 RM06L def2TZVP/W06 FOpt # M06L/def2TZVP/W06 empiricaldispersion=GD3 opt=(readfc,maxstep=7) geom=check guess=read temperature=388.15 freq=noraman scrf=(SMD,Solvent=TetraHydroFuran) nosymm g16 /opt/software/occigen/applications/gaussian/g16/B.01/g16/l1.exe "/scratch/cnt0028/emp1227/vonwolff/gaussian/10523569/Gau-1566.inp" -scrdir="/scratch/cnt0028/emp1227/vonwolff/gaussian/10523569/" PT10511S 2020-07-12T21:41:07.000+02:00 0 -2017.5520852 7.519E-9 2.659E-6 -18.9474481,12.7597529,6.1876951,16.6281102,-6.0994291,-9.3960627 C01 [X(C20H53N2O9P1Ru1)] -2.6157687 0.6736276 3.5873927 544.2657609999998 AuxInfo=1/0/N:46,50,54,19,23,27,32,36,40,5,12,10,15,7,14,9,45,18,31,3,6,2;58,4;63;64;67;70;73;76;79;84;1;60;62/E:(1,2,3)(4,5,6,7,8,9)(18,19);;;;;;;;;;;;/CRV:10.3,11.3,12.3,15.3,16.3,21-1;1.1,2.1;;;;;;;;;;;/rA:86RuP4N4O1C3NCHC3C3HC3HC3CHHCCHHHCHHHCHHHCCHHHCHHHCHHHHCCHHHCHHHCHHHC2HHHHOOHHOHHOHHOHHOHHOHHHHOHH/rB:s1;s1;;;s1;s2;s7;s6s7;s5s9;s10;s5;s12;s6s12;s3s14;s15;s15;s2;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;s2;s31;s32;s32;s32;s31;s36;s36;s36;s31;s40;s40;s40;s3;s3;s45;s46;s46;s46;s45;s50;s50;s50;s45;s54;s54;s54;s1s4;s5;s1;s7;s1;;;s64;s64;;s63;s67;;s70;s70;;s73;s73;;s76;s76;;s79;s79;s67;s63;;s84;s84;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-N2577 VONWOLFF P-Arm deprotonated ES64L-G16RevB.01 RM06L def2TZVP/W06 Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2TZVP/W06 Freq 2 q #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2TZVP/W06 Fre 1/8=7,10=4,29=7,30=1,38=1,40=1,112=388150/1,3 2/12=2,15=1,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-53,82=40,116=1,124=31,140=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=1,31=1/1,2,10 10/6=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1,30=1/1,2,3,16 1/8=7,10=4,30=1/3 99//99 P-Arm deprotonated Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "NHE1bis.chk" PT267842.599S 2020-07-13T00:47:36.000+02:00 491.308 2.163 551.935 -41.149 -3.532 539.110 615.330 -11.774 680.260 -74.884 3.093 726.680 0 -2017.5520852 7.222E-9 2.661E-6 0.7419768 0.8211843 -18.9473752,12.7597387,6.1876365,16.6281349,-6.099369,-9.3960423 C01 [X(C20H53N2O9P1Ru1)] -2.615776 0.6736346 3.5873841 -0.2610593 -0.1119359 0.6556379 -0.1536755 -0.9478092 -0.5652213 0.8000967 -0.5031948 -1.7101132 1.3984987 0.2196945 0.1019506 0.1889819 2.0780172 0.103151 0.1129754 -0.0702908 1.4280658 -0.4503721 -0.3058062 0.0258313 -0.1498255 -1.0048727 0.0880251 0.0821657 0.0404815 -0.4449072 -1.0913721 0.3766425 1.1725898 0.142559 -0.4511193 -0.1401479 1.0693062 -0.4964205 -2.404282 -0.0589723 -0.034221 -0.063829 -0.014131 0.3919286 -0.0200182 -0.0439772 -0.0157324 0.0150313 0.0131054 0.0667544 0.1012536 -0.0490991 -0.4461602 0.140766 0.0236061 0.0328152 0.0127415 -0.2333524 0.0277497 -0.0374059 -0.017823 -0.4835582 0.16788 0.0744866 0.199221 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AuxInfo=1/0/N:46,50,54,19,23,27,32,36,40,5,12,10,15,7,14,9,45,18,31,3,6,2;58,4;63;64;67;70;73;76;79;84;1;60;62/E:(1,2,3)(4,5,6,7,8,9)(18,19);;;;;;;;;;;;/CRV:10.3,11.3,12.3,15.3,16.3,21-1;1.1,2.1;;;;;;;;;;;/rA:86RuP4N4O1C3NCHC3C3HC3HC3CHHCCHHHCHHHCHHHCCHHHCHHHCHHHHCCHHHCHHHCHHHC2HHHHOOHHOHHOHHOHHOHHOHHHHOHH/rB:s1;s1;;;s1;s2;s7;s6s7;s5s9;s10;s5;s12;s6s12;s3s14;s15;s15;s2;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;s2;s31;s32;s32;s32;s31;s36;s36;s36;s31;s40;s40;s40;s3;s3;s45;s46;s46;s46;s45;s50;s50;s50;s45;s54;s54;s54;s1s4;s5;s1;s7;s1;;;s64;s64;;s63;s67;;s70;s70;;s73;s73;;s76;s76;;s79;s79;s67;s63;;s84;s84;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;