Gaussian 16 GINC-ENVY SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 3-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 14 14 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 118.07300000000001 0 1 AuxInfo=1/0/N:5;6;7;8;9;2;3;4;1;10;11;12;13;14/rA:14nO0N0N0N0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-2.326,1.166,-.008;.302,-1.191,-.001;1.844,1.151,.002;-2.403,-1.126,.003;-.261,.033,.002;.497,1.184,.004;-1.71,.083,.004;1.649,-1.224,-.003;2.407,-.074,-.002;.062,2.177,.007;2.102,-2.208,-.006;3.49,-.101,-.003;-1.925,-2.022,.005;-3.418,-1.146,-.002; g16 /usr/local/g16/l1.exe "/home/sgervasoni/pyrazinamide_0/geom/Gau-2170647.inp" -scrdir="/home/sgervasoni/pyrazinamide_0/geom/" NProcShared=48 Mem=54Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 3 4 4 4 5 5 6 8 8 9 7 5 8 6 9 7 13 14 6 7 10 9 11 12 1.246 1.3473 1.3474 1.3474 1.3482 1.3935 1.0155 1.0152 1.3782 1.4499 1.0841 1.3773 1.0833 1.0833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 5 6 7 7 13 2 2 6 3 3 5 1 1 4 2 2 9 3 3 8 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 8 9 13 14 14 6 7 7 5 10 10 4 5 5 9 11 11 8 12 12 116.1044 116.0867 122.0993 120.95 116.9505 121.932 116.6773 121.3907 121.9636 115.0601 122.9763 120.5458 121.6045 117.845 121.9866 116.1233 121.8902 121.9268 116.1113 121.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 8 8 5 5 9 9 6 6 13 13 14 14 2 2 7 7 2 2 6 6 2 2 11 11 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 5 5 8 8 6 6 9 9 7 7 7 7 6 6 6 6 7 7 7 7 9 9 9 9 6 7 9 11 5 10 8 12 1 5 1 5 3 10 3 10 1 4 1 4 3 12 3 12 -0.0507 179.9922 0.0018 -179.9654 -0.0034 -179.9876 -0.0454 -179.9641 179.494 0.2701 -0.3606 -179.5845 0.0536 -179.9635 -179.9912 -0.0083 -179.2004 0.0148 0.8422 -179.9426 0.0481 179.962 -179.9866 -0.0727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 14 1.00e+00 60 F Berny optimization. local minimum Step number 12 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.01411 0.01776 0.02037 0.02375 0.02381 0.02382 0.02385 0.02388 0.03785 0.05191 0.12348 0.13100 0.16024 0.16056 0.16626 0.21700 0.22925 0.23520 0.24745 0.26018 0.27733 0.35278 0.35527 0.35615 0.36256 0.39135 0.45067 0.45676 0.47489 0.49972 0.50581 0.54456 0.56885 0.60859 0.84493 -1.63046336e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.32966 2.53439 2.52319 2.52941 2.52955 2.54748 1.90803 1.90568 2.64169 2.85281 2.05070 2.64278 2.05328 2.05376 2.03514 2.02800 2.09350 2.08888 2.10081 2.12314 2.06947 2.09057 2.12737 2.06170 2.09411 2.17500 2.11151 1.99668 2.12174 2.05146 2.10998 2.13098 2.04870 2.10350 0.00000 -3.14159 0.00000 -3.14159 0.00000 -3.14159 0.00000 -3.14159 3.14153 -0.00006 0.00006 -3.14154 -0.00001 3.14159 3.14158 -0.00001 -3.14157 0.00003 0.00003 -3.14156 -0.00000 3.14159 3.14159 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00005 0.00007 -0.00007 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00005 0.00006 -0.00006 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 2.32966 2.53439 2.52318 2.52941 2.52954 2.54748 1.90804 1.90568 2.64168 2.85281 2.05070 2.64279 2.05327 2.05376 2.03514 2.02800 2.09349 2.08889 2.10081 2.12314 2.06947 2.09057 2.12737 2.06170 2.09411 2.17500 2.11151 1.99667 2.12174 2.05147 2.10998 2.13098 2.04871 2.10350 0.00000 -3.14158 0.00000 -3.14159 0.00000 3.14159 0.00000 -3.14159 3.14158 -0.00001 -0.00000 -3.14159 -0.00001 3.14159 3.14158 -0.00001 -3.14158 0.00001 0.00002 -3.14158 -0.00000 3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000051 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.149825e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 3 4 4 4 5 5 6 8 8 9 7 5 8 6 9 7 13 14 6 7 10 9 11 12 1.2328 1.3411 1.3352 1.3385 1.3386 1.3481 1.0097 1.0084 1.3979 1.5096 1.0852 1.3985 1.0865 1.0868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 5 6 7 7 13 2 2 6 3 3 5 1 1 4 2 2 9 3 3 8 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 8 9 13 14 14 6 7 7 5 10 10 4 5 5 9 11 11 8 12 12 116.6052 116.1957 119.9487 119.684 120.3673 121.6471 118.5721 119.7807 121.8895 118.1268 119.9837 124.6184 120.9804 114.4012 121.5665 117.5403 120.8932 122.096 117.3821 120.5218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 8 8 5 5 9 9 6 6 13 13 14 14 2 2 7 7 2 2 6 6 2 2 11 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 5 5 8 8 6 6 9 9 7 7 7 7 6 6 6 6 7 7 7 7 9 9 9 6 7 9 11 5 10 8 12 1 5 1 5 3 10 3 10 1 4 1 4 3 12 3 0.0002 -179.9997 0.0001 -179.9999 0.0002 180.0001 0.0 -179.9998 179.9966 -0.0037 0.0036 -179.9968 -0.0003 179.9998 179.9995 -0.0004 -179.9986 0.0017 0.0015 -179.9982 -0.0002 179.9997 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.07300000000001 AuxInfo=1/0/N:5;6;7;8;9;2;3;4;1;10;11;12;13;14/rA:14nO0N0N0N0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-2.326,1.166,-.008;.302,-1.191,-.001;1.844,1.151,.002;-2.403,-1.126,.003;-.261,.033,.002;.497,1.184,.004;-1.71,.083,.004;1.649,-1.224,-.003;2.407,-.074,-.002;.062,2.177,.007;2.102,-2.208,-.006;3.49,-.101,-.003;-1.925,-2.022,.005;-3.418,-1.146,-.002; 0.000000 3.530139 0.000000 4.170039 2.804057 0.000000 2.293319 2.705784 4.818894 0.000000 2.355422 1.347277 2.383474 2.435456 0.000000 2.823083 2.382997 1.347406 3.707573 1.378176 0.000000 1.245989 2.381438 3.711003 1.393532 1.449864 2.466384 0.000000 4.638184 1.347406 2.382997 4.053189 2.286520 2.669385 3.604328 0.000000 4.892742 2.383005 1.348188 4.923701 2.670148 2.287072 4.119997 1.377340 0.000000 2.593239 3.376550 2.056265 4.121414 2.168200 1.084105 2.743142 3.753061 3.250555 0.000000 5.566962 2.067441 3.368903 4.633123 3.256672 3.752571 4.447485 1.083270 2.155689 4.836320 0.000000 5.952409 3.369191 2.068053 5.981481 3.753396 3.257196 5.203259 2.156481 1.083337 4.115892 2.523094 0.000000 3.213147 2.376999 4.926794 1.015531 2.644226 4.018025 2.115952 3.662014 4.749840 4.645404 4.031308 5.745653 0.000000 2.556921 3.720272 5.741504 1.015209 3.369971 4.555893 2.104220 5.067600 5.922821 4.811737 5.621233 6.986594 1.731033 0.000000 3.9479366 1.2997562 0.9778380 -10.24950 -10.24561 -10.24549 -10.24468 -1.03520 -0.99300 -0.92214 -0.89021 -0.80192 -0.69602 -0.67438 -0.60374 -0.54821 -0.53510 -0.51608 -0.48830 -0.46271 -0.45124 -0.42791 -0.40085 -0.39631 -0.33735 -0.32488 -0.28709 -0.28000 -0.26948 -0.25899 -0.07822 -0.04859 0.04477 0.09625 0.12423 0.14633 0.14684 0.15082 0.16669 0.17948 0.24797 0.28432 0.30401 0.30866 0.36417 0.38257 0.41973 0.45452 0.49436 0.50267 0.53767 0.54831 0.58432 0.59102 0.59411 0.61012 0.62077 0.62114 0.65256 0.66074 0.68925 0.69159 0.72202 0.78388 0.78815 0.80599 0.80897 0.81820 0.84091 0.84394 0.85668 0.87364 0.90199 0.95404 0.97969 1.00348 1.01445 1.04758 1.06696 1.09904 1.11259 1.21968 1.24295 1.24424 1.26768 1.31673 1.33761 1.37337 1.41508 1.42317 1.44664 1.45174 1.46544 1.46889 1.50577 1.64077 1.68857 1.74160 1.76289 1.79488 1.80733 1.81839 1.84981 1.85173 1.89727 1.93357 1.97897 2.00790 2.04251 2.05663 2.07415 2.09925 2.12034 2.12188 2.15263 2.18610 2.26911 2.31669 2.31799 2.34837 2.35104 2.41626 2.42463 2.45050 2.45636 2.48301 2.52764 2.53727 2.57039 2.59632 2.63887 2.67074 2.69507 2.69749 2.71783 2.75578 2.86028 2.88039 2.90939 2.95978 2.99273 3.08408 3.22895 3.24961 3.27117 3.36491 3.50702 3.57683 3.74407 3.91834 3.97664 4.09512 4.13013 4.24926 4.32707 4.45580 4.52143 4.65724 1.8673 -4.5762 0.0190 4.9425 -45.6389 -50.4549 -51.3591 4.0109 -0.0572 0.0335 3.5121 -1.3040 -2.2081 4.0109 -0.0572 0.0335 5.6200 -10.2091 -0.0175 -2.9007 -43.8117 -0.0118 0.4742 2.9493 0.0342 -0.0643 -847.4576 -342.0664 -46.6968 48.3355 -0.1193 -0.5790 0.0350 0.0690 -0.0290 -228.3955 -181.9785 -72.4596 0.2063 -0.1151 -3.9956 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.07300000000001 AuxInfo=1/0/N:5;6;7;8;9;2;3;4;1;10;11;12;13;14/rA:14nO0N0N0N0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-2.3455,1.1699,-.003;.3133,-1.2103,-.0058;1.8419,1.1499,.0047;-2.3959,-1.1065,.0029;-.2634,.0073,-.0028;.501,1.1762,.0026;-1.7525,.0851,-.0062;1.6509,-1.2381,-.0044;2.4081,-.0668,.001;.027,2.1519,.0051;2.1217,-2.2173,-.0074;3.494,-.1006,.0025;-1.8873,-1.9776,.006;-3.4034,-1.121,.0067; 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0.000000 3.571261 0.000000 4.181202 2.808712 0.000000 2.285909 2.708441 4.795694 0.000000 2.390566 1.341140 2.392226 2.403707 0.000000 2.842849 2.391697 1.338504 3.685206 1.397922 0.000000 1.232805 2.452409 3.759883 1.348068 1.509643 2.515863 0.000000 4.665442 1.335214 2.395192 4.043542 2.277138 2.672575 3.664701 0.000000 4.908234 2.386130 1.338581 4.911562 2.667940 2.272716 4.177105 1.398500 0.000000 2.539757 3.365059 2.082960 4.039561 2.155936 1.085183 2.715429 3.757464 3.258209 0.000000 5.612172 2.074843 3.374333 4.655809 3.259074 3.759036 4.525709 1.086546 2.167202 4.843990 0.000000 5.974391 3.364565 2.076319 5.969688 3.754649 3.254733 5.263899 2.163502 1.086800 4.147142 2.508329 0.000000 3.175705 2.291227 4.825002 1.009689 2.525768 3.918697 2.048359 3.573364 4.660954 4.502790 3.989198 5.655791 0.000000 2.551592 3.714885 5.719191 1.008444 3.342613 4.538252 2.044674 5.050091 5.906753 4.733888 5.632842 6.970586 1.750980 0.000000 3.9425199 1.2917386 0.9729564 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 7 7 7 6 6 6 6 6 1 1 1 1 1 0.011667950 -0.011271013 0.000926113 0.014251685 0.003819847 0.000067725 -0.004160365 -0.008066873 -0.000037129 0.017806072 0.011693603 0.000452979 0.015479890 -0.025864814 0.000566103 0.022856131 0.017956251 -0.000063865 -0.067835890 -0.004772819 -0.002039690 -0.020570857 -0.015325942 -0.000130269 0.003323412 0.022989498 0.000165282 -0.005503484 -0.001973329 0.000003057 0.002465162 -0.001242622 0.000011448 0.002120054 -0.002208358 -0.000045208 0.001612767 0.007577074 0.000089307 0.006487472 0.006689498 0.000034148 0.067835890 0.014471838 4 -433.046899852 PT7815.500S Wed Dec 3 10:36:04 2025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N C C C C C H H H H H -0.568937 -0.501377 -0.436161 -0.626614 0.269264 0.099112 0.548314 0.100227 0.097073 0.141491 0.139018 0.141098 0.300060 0.297431 -0.00000 -10.24938 -10.24527 -10.24469 -10.24372 -1.04083 -0.99371 -0.92698 -0.90548 -0.79351 -0.68781 -0.67046 -0.60512 -0.55582 -0.53369 -0.51704 -0.48865 -0.45765 -0.44922 -0.42854 -0.40612 -0.39831 -0.34058 -0.32621 -0.28225 -0.28048 -0.27509 -0.25350 -0.07112 -0.04544 0.04738 0.09890 0.12465 0.14458 0.15108 0.15197 0.16604 0.18425 0.24870 0.28249 0.30043 0.31755 0.35539 0.38266 0.41470 0.45554 0.49660 0.51121 0.53716 0.54535 0.58985 0.59036 0.60004 0.61439 0.61980 0.62977 0.64792 0.65726 0.68740 0.68797 0.72040 0.77452 0.78437 0.80427 0.80728 0.81967 0.83999 0.84325 0.85585 0.87440 0.90746 0.96135 0.97379 1.01699 1.01910 1.04889 1.06630 1.09298 1.11548 1.22297 1.24757 1.25296 1.27051 1.32975 1.33976 1.36951 1.41276 1.42071 1.44526 1.45320 1.46413 1.46547 1.50709 1.61412 1.68938 1.74894 1.75270 1.78196 1.80617 1.81582 1.84720 1.85943 1.90464 1.94193 1.97813 2.00960 2.04278 2.04943 2.07386 2.10501 2.11132 2.13438 2.15868 2.19643 2.26927 2.31421 2.32486 2.33919 2.36029 2.41621 2.44321 2.44854 2.45416 2.49619 2.53520 2.54865 2.58296 2.60043 2.64376 2.67268 2.68873 2.70183 2.73416 2.76429 2.85523 2.89203 2.91731 2.95986 3.00235 3.09119 3.21430 3.23171 3.27020 3.40143 3.47502 3.58848 3.73685 3.93155 3.98663 4.10850 4.13223 4.25626 4.34720 4.46002 4.53712 4.65153 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N C C C C C H H H H H -0.567276 -0.501674 -0.435110 -0.607397 0.239767 0.099214 0.563793 0.097302 0.092570 0.138108 0.138124 0.138351 0.305813 0.298415 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5038 -4.7422 -0.0057 4.9750 -45.2613 -50.9490 -51.3409 4.1203 0.0021 -0.0033 3.9225 -1.7653 -2.1571 4.1203 0.0021 -0.0033 4.0755 -9.7959 -0.0529 -2.1237 -44.1858 -0.0662 0.2792 2.8871 -0.0356 0.0215 -851.9934 -346.9563 -46.6894 52.5154 0.2079 1.4867 -0.1381 0.2385 -0.1687 -231.1522 -182.2207 -72.3280 -0.0943 0.0834 -2.2504 0 -433.0468999 8.242E-9 2.23E-6 2.9162505,-1.3124754,-1.6037751,3.0633471,0.0015764,-0.0024245 C01 [X(C5H5N3O1)] 0.5916388 -1.8657439 -0.0022552 0.000000225 -0.000002665 0.000000131 0.000003248 -0.000002981 0.000000041 0.000004385 -0.000000680 -0.000000023 -0.000002708 -0.000001952 -0.000000471 0.000000254 0.000005138 0.000000069 -0.000007628 -0.000003330 -0.000000158 0.000000801 0.000002152 -0.000000242 -0.000002188 -0.000001002 0.000000042 -0.000000448 0.000005435 0.000000191 -0.000000085 0.000000310 0.000000043 0.000000955 0.000001108 -0.000000052 0.000000066 0.000001379 -0.000000120 0.000001902 -0.000000788 0.000000263 0.000001222 -0.000002125 0.000000285 118.07300000000001 AuxInfo=1/0/N:5;6;7;8;9;2;3;4;1;10;11;12;13;14/rA:14nO0N0N0N0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-2.3405,1.1832,.0027;.311,-1.2093,-.001;1.8406,1.1464,.0007;-2.3954,-1.1021,.0005;-.2611,.0037,.0005;.5024,1.1747,.0014;-1.7682,.0912,.0014;1.6458,-1.2409,-.0017;2.4059,-.067,-.0008;.0112,2.1424,.0026;2.1252,-2.2159,-.0029;3.4917,-.1125,-.0014;-1.8554,-1.9553,-.0007;-3.4032,-1.1366,.0009; Gaussian 16 GINC-ENVY SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.07300000000001 AuxInfo=1/0/N:5;6;7;8;9;2;3;4;1;10;11;12;13;14/rA:14nO0N0N0N0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-2.3405,1.1832,.0027;.311,-1.2093,-.001;1.8406,1.1464,.0007;-2.3954,-1.1021,.0005;-.2611,.0037,.0005;.5024,1.1747,.0014;-1.7682,.0912,.0014;1.6458,-1.2409,-.0017;2.4059,-.067,-.0008;.0112,2.1424,.0026;2.1252,-2.2159,-.0029;3.4917,-.1125,-.0014;-1.8554,-1.9553,-.0007;-3.4032,-1.1366,.0009; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 3 4 4 4 5 5 6 8 8 9 7 5 8 6 9 7 13 14 6 7 10 9 11 12 1.2328 1.3411 1.3352 1.3385 1.3386 1.3481 1.0097 1.0084 1.3979 1.5096 1.0852 1.3985 1.0865 1.0868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 5 6 7 7 13 2 2 6 3 3 5 1 1 4 2 2 9 3 3 8 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 8 9 13 14 14 6 7 7 5 10 10 4 5 5 9 11 11 8 12 12 116.6052 116.1957 119.9487 119.684 120.3673 121.6471 118.5721 119.7807 121.8895 118.1268 119.9837 124.6184 120.9804 114.4012 121.5665 117.5403 120.8932 122.096 117.3821 120.5218 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 8 8 5 5 9 9 6 6 13 13 14 14 2 2 7 7 2 2 6 6 2 2 11 11 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 5 5 8 8 6 6 9 9 7 7 7 7 6 6 6 6 7 7 7 7 9 9 9 9 6 7 9 11 5 10 8 12 1 5 1 5 3 10 3 10 1 4 1 4 3 12 3 12 0.0002 -179.9997 0.0001 -179.9999 0.0002 -179.9999 0.0 -179.9998 179.9966 -0.0037 0.0036 -179.9968 -0.0003 179.9998 179.9995 -0.0004 -179.9986 0.0017 0.0015 -179.9982 -0.0002 179.9997 179.9998 -0.0003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00272 0.00752 0.01355 0.02027 0.02307 0.02650 0.02903 0.03573 0.03748 0.04168 0.05107 0.10161 0.10944 0.12099 0.12182 0.13212 0.19785 0.21818 0.22264 0.22913 0.23172 0.25442 0.27934 0.35247 0.35886 0.36014 0.36884 0.43779 0.46469 0.46586 0.47159 0.48401 0.49021 0.53585 0.58856 0.79979 Angle between quadratic step and forces= 70.15 degrees. 1 2 0.00001277 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.32966 2.53439 2.52319 2.52941 2.52955 2.54748 1.90803 1.90568 2.64169 2.85281 2.05070 2.64278 2.05328 2.05376 2.03514 2.02800 2.09350 2.08888 2.10081 2.12314 2.06947 2.09057 2.12737 2.06170 2.09411 2.17500 2.11151 1.99668 2.12174 2.05146 2.10998 2.13098 2.04870 2.10350 0.00000 -3.14159 0.00000 -3.14159 0.00000 -3.14159 0.00000 -3.14159 3.14153 -0.00006 0.00006 -3.14154 -0.00001 3.14159 3.14158 -0.00001 -3.14157 0.00003 0.00003 -3.14156 -0.00000 3.14159 3.14159 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 0.00006 -0.00006 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 0.00006 -0.00006 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 2.32966 2.53440 2.52318 2.52942 2.52954 2.54748 1.90804 1.90568 2.64167 2.85281 2.05070 2.64279 2.05328 2.05376 2.03514 2.02799 2.09348 2.08889 2.10081 2.12314 2.06947 2.09057 2.12737 2.06169 2.09412 2.17501 2.11151 1.99667 2.12174 2.05147 2.10998 2.13098 2.04871 2.10350 0.00000 -3.14158 0.00000 -3.14159 0.00000 3.14159 0.00000 -3.14159 3.14159 -0.00001 0.00000 3.14159 -0.00000 3.14159 3.14158 -0.00001 -3.14158 0.00001 0.00001 -3.14158 -0.00000 3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000053 0.000013 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.717414e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 3 4 4 4 5 5 6 8 8 9 7 5 8 6 9 7 13 14 6 7 10 9 11 12 1.2328 1.3411 1.3352 1.3385 1.3386 1.3481 1.0097 1.0084 1.3979 1.5096 1.0852 1.3985 1.0865 1.0868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 5 6 7 7 13 2 2 6 3 3 5 1 1 4 2 2 9 3 3 8 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 8 9 13 14 14 6 7 7 5 10 10 4 5 5 9 11 11 8 12 12 116.6052 116.1957 119.9487 119.684 120.3673 121.6471 118.5721 119.7807 121.8895 118.1268 119.9837 124.6184 120.9804 114.4012 121.5665 117.5403 120.8932 122.096 117.3821 120.5218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 8 8 5 5 9 9 6 6 13 13 14 14 2 2 7 7 2 2 6 6 2 2 11 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 5 5 8 8 6 6 9 9 7 7 7 7 6 6 6 6 7 7 7 7 9 9 9 6 7 9 11 5 10 8 12 1 5 1 5 3 10 3 10 1 4 1 4 3 12 3 0.0002 -179.9997 0.0001 -179.9999 0.0002 180.0001 0.0 -179.9998 179.9966 -0.0037 0.0036 180.0032 -0.0003 179.9998 179.9995 -0.0004 -179.9986 0.0017 0.0015 -179.9982 -0.0002 179.9997 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 14 14 14 1.00e+00 60 F 0.000000 3.571261 0.000000 4.181202 2.808712 0.000000 2.285909 2.708441 4.795694 0.000000 2.390566 1.341140 2.392226 2.403707 0.000000 2.842849 2.391697 1.338504 3.685206 1.397922 0.000000 1.232805 2.452409 3.759883 1.348068 1.509643 2.515863 0.000000 4.665442 1.335214 2.395192 4.043542 2.277138 2.672575 3.664701 0.000000 4.908234 2.386130 1.338581 4.911562 2.667940 2.272716 4.177105 1.398500 0.000000 2.539757 3.365059 2.082960 4.039561 2.155936 1.085183 2.715429 3.757464 3.258209 0.000000 5.612172 2.074843 3.374333 4.655809 3.259074 3.759036 4.525709 1.086546 2.167202 4.843990 0.000000 5.974391 3.364565 2.076319 5.969688 3.754649 3.254733 5.263899 2.163502 1.086800 4.147142 2.508329 0.000000 3.175705 2.291227 4.825002 1.009689 2.525768 3.918697 2.048359 3.573364 4.660954 4.502790 3.989198 5.655791 0.000000 2.551592 3.714885 5.719191 1.008444 3.342613 4.538252 2.044674 5.050091 5.906753 4.733888 5.632842 6.970586 1.750980 0.000000 3.9425199 1.2917386 0.9729564 1 -433.046899852 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=130196292. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 9.10D-15 2.22D-09 XBig12= 1.16D+02 7.73D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 9.10D-15 2.22D-09 XBig12= 2.73D+01 1.20D+00. 42 vectors produced by pass 2 Test12= 9.10D-15 2.22D-09 XBig12= 2.01D-01 7.16D-02. 42 vectors produced by pass 3 Test12= 9.10D-15 2.22D-09 XBig12= 7.07D-04 3.72D-03. 42 vectors produced by pass 4 Test12= 9.10D-15 2.22D-09 XBig12= 1.35D-06 2.02D-04. 37 vectors produced by pass 5 Test12= 9.10D-15 2.22D-09 XBig12= 1.35D-09 3.98D-06. 7 vectors produced by pass 6 Test12= 9.10D-15 2.22D-09 XBig12= 1.50D-12 1.65D-07. 2 vectors produced by pass 7 Test12= 9.10D-15 2.22D-09 XBig12= 1.30D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 256 with 45 vectors. Isotropic polarizability for W= 0.000000 88.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1529S Wed Dec 3 10:36:54 2025 -10.24938 -10.24527 -10.24469 -10.24372 -1.04083 -0.99371 -0.92698 -0.90548 -0.79351 -0.68781 -0.67046 -0.60512 -0.55582 -0.53369 -0.51704 -0.48865 -0.45765 -0.44922 -0.42854 -0.40612 -0.39831 -0.34058 -0.32621 -0.28225 -0.28048 -0.27509 -0.25350 -0.07112 -0.04544 0.04738 0.09890 0.12465 0.14458 0.15108 0.15197 0.16604 0.18425 0.24870 0.28249 0.30043 0.31755 0.35539 0.38266 0.41470 0.45554 0.49660 0.51121 0.53716 0.54535 0.58985 0.59036 0.60004 0.61439 0.61980 0.62977 0.64792 0.65726 0.68740 0.68797 0.72040 0.77452 0.78437 0.80427 0.80728 0.81967 0.83999 0.84325 0.85585 0.87440 0.90746 0.96135 0.97379 1.01699 1.01910 1.04889 1.06630 1.09298 1.11548 1.22297 1.24757 1.25296 1.27051 1.32975 1.33976 1.36951 1.41276 1.42071 1.44526 1.45320 1.46413 1.46547 1.50709 1.61412 1.68938 1.74894 1.75270 1.78196 1.80617 1.81582 1.84720 1.85943 1.90464 1.94193 1.97813 2.00960 2.04278 2.04943 2.07386 2.10501 2.11132 2.13438 2.15868 2.19643 2.26927 2.31421 2.32486 2.33919 2.36029 2.41621 2.44321 2.44854 2.45416 2.49619 2.53520 2.54865 2.58296 2.60043 2.64376 2.67268 2.68873 2.70183 2.73416 2.76429 2.85523 2.89203 2.91731 2.95986 3.00235 3.09119 3.21430 3.23171 3.27020 3.40143 3.47502 3.58848 3.73685 3.93155 3.98663 4.10850 4.13223 4.25626 4.34720 4.46002 4.53712 4.65153 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N C C C C C H H H H H -0.567275 -0.501674 -0.435110 -0.607397 0.239767 0.099213 0.563793 0.097302 0.092571 0.138108 0.138124 0.138351 0.305813 0.298415 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N N N C C C C C -0.567275 -0.501674 -0.435110 -0.003169 0.239767 0.237321 0.563793 0.235426 0.230921 0.00000 125.723 -4.676 104.669 -0.050 0.076 33.722 151.039 -6.759 147.390 -0.059 0.110 43.563 -5.1538 -4.3378 -0.0003 0.0003 0.0005 6.0936 74.7047 155.9796 214.3494 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 74.7033 155.9788 214.3484 299.6719 380.7190 391.5219 448.9423 498.4346 610.5423 624.0654 650.8429 736.8492 789.9398 810.2608 883.9148 977.9333 1001.0292 1038.2582 1076.2784 1097.2094 1191.4291 1197.0492 1250.2148 1318.8271 1385.0209 1450.4416 1509.1735 1588.4885 1595.4088 1631.7311 1758.5534 3187.1154 3202.0493 3214.6196 3591.0716 3732.1719 7.1890 4.3175 5.0676 1.1838 5.2412 2.9305 7.0360 5.3794 5.3110 1.1642 5.2180 4.3869 2.6273 5.8845 1.5433 1.3695 1.4970 5.2867 2.8183 1.9210 2.8432 1.7053 11.9915 1.4256 2.3779 2.3865 2.3207 8.5176 1.3685 5.3412 9.8954 1.0884 1.0963 1.0929 1.0453 1.1063 0.0236 0.0619 0.1372 0.0626 0.4476 0.2647 0.8355 0.7874 1.1664 0.2671 1.3023 1.4034 0.9659 2.2762 0.7104 0.7717 0.8838 3.3578 1.9235 1.3625 2.3779 1.4397 11.0432 1.4609 2.6876 2.9581 3.1143 12.6630 2.0522 8.3789 18.0299 6.5136 6.6225 6.6540 7.9421 9.0790 2.6610 0.9186 19.3896 284.3315 1.2756 0.1120 63.4815 9.9038 21.3612 0.0001 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