Gaussian 16 GINC-N3006 VONWOLFF P-Arm deprotonated ES64L-G16RevB.01 RM06L def2TZVP/W06 FOpt # M06L/def2TZVP/W06 empiricaldispersion=GD3 geom=check guess=read opt=readfc 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/9996779/Gau-63915.inp" -scrdir="/scratch/cnt0028/emp1227/vonwolff/gaussian/9996779/" PT13378.500S Mon Apr 6 22:07:52 2020 0 -2246.7059593 8.932E-9 1.023E-6 -6.7942259,45.0088792,-38.2146533,1.0219299,-12.2650149,-48.8230337 C01 [X(C22H57N2O11P1Ru1)] -3.781057 -3.6733247 -0.1768631 600.2859609999998 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;66,63,69,62;58,4;71;72;75;78;81;84;87;92;1;60/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;4-1;1.1,2.1;;;;;;;;;;/rA:94RuP4NO1C3NCHC3C3HC3HC3CHHCCHHHCHHHCHHHCCHHHCHHHCHHHHCCHHHCHHHCHHHC2HHHOCHHCHHOHOOHHOHHOHHOHHOHHOHHHHOHH/rB: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;s62;s63;s63;s63;s66;s66;s66;s69;;;s72;s72;;s71;s75;;s78;s78;;s81;s81;;s84;s84;;s87;s87;s75;s71;;s92;s92;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-N3006 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 1/10=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 1/10=4,30=1/3 99//99 P-Arm deprotonated Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "NHE3.chk" PT360043.200S Tue Apr 7 02:18:29 2020 532.489 -4.931 580.077 -46.016 -16.380 564.123 701.419 -15.599 722.583 -102.784 -21.662 724.333 0 -2246.7059593 5.731E-9 1.023E-6 0.8101948 0.8976977 -6.7942215,45.008867,-38.2146455,1.0218877,-12.2650406,-48.823039 C01 [X(C22H57N2O11P1Ru1)] -3.7810539 -3.6733267 -0.1768561 -0.3496884 0.033368 1.1141933 0.1008167 -0.4598043 -0.270284 1.1009251 -0.2933153 -0.795996 1.2473075 -0.0656794 -0.0117064 -0.0335735 2.0654836 0.1849626 0.0802019 -0.1051333 1.4837105 -0.2191421 -0.172093 -0.0049925 -0.1182883 -1.1237229 -0.0044471 0.0804369 -0.0037207 -0.4537387 -1.4413912 0.0369513 1.2413453 -0.2269917 -0.3722737 0.2614988 1.3980769 -0.0089079 -1.7949521 0.0152751 -0.1199304 -0.0401237 -0.1018488 0.3882832 -0.0534399 -0.0759297 -0.0263314 0.0828416 -0.1201295 0.1268076 0.0441799 0.0287442 -0.4167736 0.1270088 0.1327433 0.0706824 -0.1275857 -0.250226 0.042722 -0.0437329 -0.0021901 -0.4616554 0.1490134 0.0255392 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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;66,63,69,62;58,4;71;72;75;78;81;84;87;92;1;60/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;4-1;1.1,2.1;;;;;;;;;;/rA:94RuP4NO1C3NCHC3C3HC3HC3CHHCCHHHCHHHCHHHCCHHHCHHHCHHHHCCHHHCHHHCHHHC2HHHOCHHCHHOHOOHHOHHOHHOHHOHHOHHHHOHH/rB: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;s62;s63;s63;s63;s66;s66;s66;s69;;;s72;s72;;s71;s75;;s78;s78;;s81;s81;;s84;s84;;s87;s87;s75;s71;;s92;s92;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;