Gaussian 16 GINC-DEPAZ22 APULGAR Optimization pyriftalid CONF10 water EM64L-G16RevC.01 27-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 83 83 576 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C15H14N2O4S)] C1[X(C15H14N2O4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 304.2364999999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.42,2.1327,.3896;-2.1781,-1.499,1.6807;-.1366,-.6646,1.9592;4.682,-.2223,.3369;1.1365,-2.1892,-1.9224;2.6361,.8135,.305;.8489,-.1653,-.8922;-3.4156,-1.1713,1.0231;-3.1118,.1248,.3431;-1.7965,.461,.59;-1.2285,1.6095,.0432;-1.2298,-.5753,1.4634;-3.82,-2.2822,.0796;-3.9303,.932,-.429;-2.0406,2.4209,-.7353;-3.3773,2.0869,-.9582;1.3918,.7565,-.1299;3.4165,-.1994,-.0526;1.6313,-1.191,-1.2043;2.9588,-1.2671,-.8123;5.1791,.8382,1.147;-.2516,-2.1749,-2.2429;-4.1722,-1.0418,1.801;-4.7699,-2.0281,-.3897;-3.0775,-2.4266,-.7057;-3.9552,-3.2201,.6173;-4.9644,.6733,-.6146;-1.6361,3.32,-1.181;-3.9854,2.7421,-1.5674;3.5921,-2.1027,-1.0732;5.1485,1.7944,.6249;6.2138,.5835,1.3602;4.632,.9221,2.0856;-.87,-2.1029,-1.3477;-.449,-3.1216,-2.7386;-.5031,-1.358,-2.9193; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3967536/Gau-13535.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3967536/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl_be #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyriftalid CONF10 water 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 13 13 13 14 14 15 15 16 18 19 20 21 21 21 22 22 22 11 17 8 12 12 18 21 19 22 17 18 17 19 9 13 23 10 14 11 12 15 24 25 26 16 27 16 28 29 20 20 30 31 32 33 34 35 36 1.764 1.763 1.4392 1.3415 1.2036 1.3243 1.424 1.3255 1.4247 1.3194 1.3278 1.3135 1.3273 1.4949 1.5125 1.0929 1.3799 1.3847 1.393 1.469 1.3871 1.0896 1.0903 1.0895 1.3855 1.082 1.3957 1.082 1.0818 1.388 1.3862 1.0805 1.0899 1.0867 1.0897 1.0904 1.0867 1.0899 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|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 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 11 8 18 19 17 17 2 2 2 9 9 13 8 8 10 9 9 11 1 1 10 2 2 3 8 8 8 24 24 25 9 9 16 11 11 16 14 14 15 1 1 6 4 4 6 5 5 7 18 18 19 4 4 4 31 31 32 5 5 5 34 34 35 1 2 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 12 21 22 18 19 9 13 23 13 23 23 10 14 14 11 12 12 10 15 15 3 10 10 24 25 26 25 26 26 16 27 27 16 28 28 15 29 29 6 7 7 6 20 20 7 20 20 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 103.0435 112.1532 119.2048 118.5534 115.6338 115.7955 103.326 110.3453 107.2818 114.0402 111.2083 110.2395 108.8796 129.7109 121.4094 121.2839 107.5901 131.126 123.2666 118.9375 117.6379 121.6147 108.0199 130.36 109.2997 111.3778 110.9526 108.3215 107.766 109.0183 117.58 121.4117 121.0083 120.6908 119.899 119.4094 121.3751 119.7135 118.9074 112.8883 119.408 127.69 119.717 117.5688 122.7067 119.2983 117.9916 122.71 115.3658 122.2581 122.3746 111.7859 105.6278 111.8457 109.0472 109.3306 109.0853 111.6253 105.7131 111.8392 109.2034 109.2186 109.1408 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|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|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 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 17 17 11 11 12 12 12 8 8 21 21 18 18 18 22 22 19 19 19 18 18 17 17 19 19 17 17 2 2 13 13 23 23 2 2 2 9 9 9 23 23 23 8 8 14 14 8 8 10 10 9 9 12 12 9 9 11 11 1 1 10 10 9 9 27 27 11 11 28 28 4 4 6 6 5 5 7 7 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 11 11 17 17 8 8 8 12 12 18 18 21 21 21 19 19 22 22 22 17 17 18 18 17 17 19 19 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 10 15 6 7 9 13 23 3 10 6 20 31 32 33 7 20 34 35 36 1 7 4 20 1 6 5 20 10 14 10 14 10 14 24 25 26 24 25 26 24 25 26 11 12 11 12 16 27 16 27 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 14 29 14 29 19 30 19 30 18 30 18 30 58.382 -126.3 -166.092 15.1527 -0.112 122.1871 -117.6956 178.2868 -0.9482 0.6419 -178.3863 -63.3148 178.2124 59.6615 -4.9719 175.16 -55.8092 -174.4354 66.8985 179.8546 -1.5157 179.8267 -1.1971 -177.861 3.5881 177.1141 -3.0243 1.2024 -178.9625 -118.5923 61.2427 115.9982 -64.1667 178.6051 -61.7412 59.9013 -65.6361 54.0176 175.6601 60.2842 179.9378 -58.4197 178.1628 -1.7719 -1.6886 178.3768 -179.1993 0.784 0.6178 -179.3989 176.7743 1.3993 -3.3084 -178.6834 1.7103 -177.4346 -178.2155 2.6395 -175.698 4.6489 -0.1164 -179.7696 0.6707 179.935 -179.3127 -0.0484 -0.9251 179.8048 178.7297 -0.5404 -179.4893 0.9529 1.5138 -178.044 -179.4177 0.1395 0.7189 -179.7238 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|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|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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 598 A 576 A 918 598 1998.1937598443 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 576 RedAO= T EigKep= 1.15D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 3.77D-07 NBFU= 574 Berny optimization. local minimum Step number 16 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00483 0.00610 0.00874 0.00917 0.01360 0.01499 0.01678 0.01774 0.01865 0.02070 0.02180 0.02225 0.02233 0.02243 0.02284 0.02322 0.02436 0.02554 0.02638 0.02669 0.03036 0.03443 0.04479 0.04724 0.05308 0.05758 0.05850 0.05963 0.07911 0.08980 0.10170 0.10261 0.10783 0.10795 0.14363 0.15535 0.15801 0.15933 0.15998 0.16000 0.16000 0.16001 0.16005 0.16007 0.16015 0.16039 0.16076 0.16433 0.20871 0.22105 0.22632 0.23510 0.23699 0.23801 0.24897 0.24990 0.25006 0.25012 0.25067 0.25260 0.26745 0.27478 0.28822 0.30074 0.30840 0.31175 0.31917 0.32528 0.34491 0.34745 0.34808 0.34840 0.34866 0.34868 0.34990 0.35124 0.35199 0.35225 0.35754 0.35768 0.35788 0.35948 0.36671 0.40327 0.41713 0.42213 0.43871 0.45173 0.46659 0.46905 0.47312 0.48186 0.49281 0.53834 0.57000 0.57718 0.59924 0.60825 0.61532 0.62937 0.90866 1.00585 -1.80501248e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.38196 3.37906 2.76960 2.57596 2.29285 2.53986 2.73165 2.54154 2.73728 2.51865 2.52873 2.49985 2.52785 2.83529 2.86786 2.06485 2.62745 2.62716 2.65143 2.78626 2.63422 2.06461 2.06324 2.06284 2.63011 2.04685 2.64879 2.04673 2.04784 2.63307 2.62656 2.04102 2.06115 2.05617 2.06113 2.06042 2.05602 2.06017 1.79537 1.94420 2.07231 2.05528 2.01135 2.02001 1.80242 1.91704 1.85138 2.00904 1.93831 1.93465 1.90778 2.25335 2.12205 2.10929 1.88146 2.29241 2.16296 2.06499 2.05461 2.10920 1.88835 2.28551 1.90237 1.93149 1.92340 1.90009 1.89562 1.91033 2.05467 2.11401 2.11451 2.10978 2.08847 2.08484 2.11548 2.09175 2.07582 1.96977 2.08512 2.22819 2.08952 2.04617 2.14742 2.07729 2.06200 2.14389 2.01431 2.13212 2.13655 1.93171 1.83020 1.93148 1.92299 1.92241 1.92331 1.92261 1.83100 1.93594 1.92639 1.92161 1.92467 1.07859 -2.10188 -3.06693 0.08926 0.01459 2.16607 -2.02537 3.09789 -0.02905 0.00357 -3.12568 -1.07179 3.13807 1.06448 -0.15111 2.98850 -0.99539 -3.06857 1.13667 -3.12660 -0.00107 3.12876 -0.02592 -3.11953 0.03906 3.08764 -0.05187 0.00644 -3.13762 -2.08288 1.05625 1.98404 -1.16001 3.10785 -1.08626 1.02915 -1.15052 0.93855 3.05396 1.06759 -3.12652 -1.01110 3.11057 -0.02329 -0.02878 3.12054 -3.13477 0.00485 0.00409 -3.13947 3.13348 0.03054 -0.01792 -3.12085 0.03257 -3.09236 -3.10018 0.05807 -3.11409 0.04261 -0.00893 -3.13541 0.01773 3.14082 -3.12189 0.00120 -0.01536 -3.13861 3.11115 -0.01210 -3.14137 0.02167 0.01300 -3.10714 -3.11124 0.00884 0.02828 -3.13482 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 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 0.00000 -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 -0.00000 -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 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0.00019 0.00019 0.00018 -0.00007 -0.00009 -0.00001 -0.00003 0.00006 0.00010 -0.00001 0.00002 0.00000 0.00002 0.00003 0.00005 -0.00004 -0.00019 -0.00007 -0.00022 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 -0.00005 -0.00000 0.00003 -0.00001 0.00003 -0.00006 -0.00002 0.00003 0.00006 0.00010 0.00006 -0.00003 -0.00007 3.38197 3.37904 2.76961 2.57596 2.29284 2.53984 2.73166 2.54153 2.73726 2.51865 2.52871 2.49986 2.52785 2.83528 2.86788 2.06484 2.62746 2.62717 2.65145 2.78628 2.63421 2.06462 2.06324 2.06284 2.63011 2.04685 2.64879 2.04673 2.04784 2.63308 2.62656 2.04102 2.06115 2.05617 2.06113 2.06041 2.05602 2.06018 1.79543 1.94421 2.07230 2.05526 2.01137 2.02002 1.80241 1.91702 1.85138 2.00901 1.93838 1.93465 1.90780 2.25333 2.12206 2.10927 1.88145 2.29243 2.16296 2.06497 2.05463 2.10920 1.88834 2.28553 1.90238 1.93148 1.92340 1.90009 1.89562 1.91033 2.05467 2.11401 2.11450 2.10978 2.08846 2.08485 2.11547 2.09174 2.07583 1.96977 2.08513 2.22817 2.08952 2.04617 2.14742 2.07729 2.06200 2.14389 2.01430 2.13213 2.13655 1.93170 1.83019 1.93147 1.92300 1.92243 1.92332 1.92261 1.83100 1.93591 1.92640 1.92162 1.92467 1.07862 -2.10186 -3.06691 0.08917 0.01439 2.16581 -2.02565 3.09818 -0.02889 0.00370 -3.12548 -1.07192 3.13794 1.06435 -0.15111 2.98838 -0.99498 -3.06817 1.13707 -3.12676 -0.00109 3.12884 -0.02592 -3.11937 0.03908 3.08752 -0.05186 0.00662 -3.13750 -2.08265 1.05641 1.98424 -1.15988 3.10801 -1.08610 1.02931 -1.15040 0.93868 3.05408 1.06778 -3.12633 -1.01092 3.11050 -0.02339 -0.02879 3.12051 -3.13471 0.00495 0.00408 -3.13945 3.13348 0.03057 -0.01788 -3.12080 0.03254 -3.09255 -3.10024 0.05785 -3.11409 0.04262 -0.00895 -3.13543 0.01775 3.14080 -3.12191 0.00115 -0.01536 -3.13858 3.11114 -0.01208 -3.14143 0.02165 0.01303 -3.10708 -3.11114 0.00890 0.02825 -3.13489 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001438 0.000229 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.943295e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 13 13 13 14 14 15 15 16 18 19 20 21 21 21 22 22 22 11 17 8 12 12 18 21 19 22 17 18 17 19 9 13 23 10 14 11 12 15 24 25 26 16 27 16 28 29 20 20 30 31 32 33 34 35 36 1.7897 1.7881 1.4656 1.3631 1.2133 1.344 1.4455 1.3449 1.4485 1.3328 1.3381 1.3229 1.3377 1.5004 1.5176 1.0927 1.3904 1.3902 1.4031 1.4744 1.394 1.0925 1.0918 1.0916 1.3918 1.0831 1.4017 1.0831 1.0837 1.3934 1.3899 1.0801 1.0907 1.0881 1.0907 1.0903 1.088 1.0902 -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|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 11 8 18 19 17 17 2 2 2 9 9 13 8 8 10 9 9 11 1 1 10 2 2 3 8 8 8 24 24 25 9 9 16 11 11 16 14 14 15 1 1 6 4 4 6 5 5 7 18 18 19 4 4 4 31 31 32 5 5 5 34 34 35 1 2 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 12 21 22 18 19 9 13 23 13 23 23 10 14 14 11 12 12 10 15 15 3 10 10 24 25 26 25 26 26 16 27 27 16 28 28 15 29 29 6 7 7 6 20 20 7 20 20 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 102.8669 111.3944 118.7348 117.7588 115.242 115.7381 103.2709 109.8384 106.0763 115.1095 111.0568 110.8475 109.308 129.1072 121.5847 120.8532 107.7998 131.3452 123.9284 118.3151 117.7207 120.8485 108.1946 130.9503 108.9975 110.6661 110.2029 108.8673 108.6111 109.4538 117.7237 121.1238 121.1524 120.8812 119.6605 119.4527 121.2078 119.8482 118.9357 112.8593 119.4686 127.666 119.7204 117.2372 123.0384 119.02 118.1439 122.836 115.4113 122.1613 122.4154 110.6787 104.8628 110.6657 110.1793 110.1462 110.1976 110.1577 104.9085 110.9212 110.374 110.0999 110.2752 -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|-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|-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 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 17 17 11 11 12 12 12 8 8 21 21 18 18 18 22 22 19 19 19 18 18 17 17 19 19 17 17 2 2 13 13 23 23 2 2 2 9 9 9 23 23 23 8 8 14 14 8 8 10 10 9 9 12 12 9 9 11 11 1 1 10 10 9 9 27 27 11 11 28 28 4 4 6 6 5 5 7 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 11 11 17 17 8 8 8 12 12 18 18 21 21 21 19 19 22 22 22 17 17 18 18 17 17 19 19 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 10 15 6 7 9 13 23 3 10 6 20 31 32 33 7 20 34 35 36 1 7 4 20 1 6 5 20 10 14 10 14 10 14 24 25 26 24 25 26 24 25 26 11 12 11 12 16 27 16 27 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 14 29 14 29 19 30 19 30 18 30 18 61.7984 -120.4289 -175.7223 5.1143 0.836 124.1064 -116.0454 177.4962 -1.6642 0.2047 -179.0882 -61.4091 179.798 60.9902 -8.6577 171.2285 -57.0317 -175.8161 65.1261 -179.1413 -0.0613 179.2647 -1.4852 -178.7358 2.238 176.9085 -2.9721 0.369 -179.7721 -119.3403 60.5186 113.6772 -66.4639 178.0665 -62.2383 58.9659 -65.9201 53.7751 174.9793 61.1687 -179.1361 -57.932 178.2225 -1.3346 -1.649 178.7939 -179.6093 0.278 0.2344 -179.8783 179.5351 1.7501 -1.0267 -178.8116 1.8664 -177.1792 -177.6271 3.3273 -178.4243 2.4416 -0.5119 -179.646 1.0161 179.9558 -178.8711 0.0686 -0.8803 -179.8294 178.2557 -0.6934 -179.9875 1.2415 0.745 -178.026 -178.2611 0.5064 1.6204 -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|-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|-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|-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 Grimme-D3 -0.0388283783 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4201,2.1327,.3896;-2.1781,-1.499,1.6807;-.1366,-.6646,1.9592;4.682,-.2223,.3369;1.1365,-2.1892,-1.9224;2.6361,.8135,.305;.8489,-.1653,-.8922;-3.4156,-1.1713,1.0231;-3.1118,.1248,.3431;-1.7965,.461,.59;-1.2285,1.6095,.0432;-1.2298,-.5753,1.4635;-3.82,-2.2822,.0796;-3.9303,.932,-.429;-2.0406,2.4208,-.7353;-3.3773,2.0869,-.9582;1.3918,.7565,-.1299;3.4165,-.1994,-.0526;1.6313,-1.191,-1.2043;2.9588,-1.267,-.8123;5.1791,.8382,1.147;-.2516,-2.1749,-2.2429;-4.1722,-1.0419,1.801;-4.7699,-2.0281,-.3897;-3.0775,-2.4266,-.7057;-3.9551,-3.2201,.6173;-4.9644,.6733,-.6146;-1.6361,3.32,-1.181;-3.9854,2.7421,-1.5674;3.5921,-2.1027,-1.0732;5.1485,1.7944,.6249;6.2137,.5835,1.3602;4.632,.9221,2.0856;-.87,-2.1029,-1.3477;-.449,-3.1216,-2.7386;-.5031,-1.358,-2.9193; 0.000000 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9.361990 7.612449 8.912011 4.036536 2.400845 4.753217 3.666909 0.000000 5.129987 4.132185 4.305422 5.946736 1.448507 4.909579 2.677239 4.396095 4.320019 4.045866 4.526887 3.951199 3.996350 5.037628 5.201086 5.432523 3.993474 4.737858 2.392005 3.661529 7.134314 0.000000 5.808452 2.056421 4.063433 9.357926 6.561057 7.439664 5.757941 1.092673 2.150142 3.061280 4.340884 3.002620 2.162716 2.999546 4.800326 4.259057 6.263188 8.112137 6.604504 7.793594 9.960133 5.479463 0.000000 6.768747 3.381487 5.420363 9.858521 6.056438 8.109761 5.935518 2.139222 2.840329 4.040916 5.142814 4.293118 1.092547 3.097423 5.274017 4.414939 6.843391 8.545118 6.536233 7.884542 10.717982 4.672151 2.491926 0.000000 5.911926 2.719135 4.389001 8.318731 4.339200 6.775042 4.524328 2.159800 2.774640 3.451240 4.550072 3.432814 1.091818 3.488049 5.001625 4.562362 5.583472 7.030943 4.919108 6.247436 9.289472 2.970106 3.069968 1.776856 0.000000 6.978924 2.686145 4.813418 9.465963 5.753523 7.940312 5.891891 2.153825 3.474982 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0.000000 C15H14N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5868,-2.1597,.1373;2.4237,1.0457,1.8477;.3611,.2475,2.2154;-4.8635,.2882,.2;-1.0796,2.622,-1.2651;-2.804,-.778,.1521;-.8958,.3996,-.6561;3.5778,.7752,.9858;3.1009,-.349,.1142;1.7918,-.671,.4545;1.0933,-1.6712,-.2387;1.3883,.2034,1.571;3.9757,2.0392,.2462;3.7772,-1.0229,-.8964;1.7691,-2.3516,-1.2503;3.0974,-2.0354,-1.567;-1.5136,-.6596,-.1596;-3.5468,.313,-.0687;-1.654,1.4888,-.8237;-3.0183,1.5055,-.5587;-5.4421,-.9264,.7287;.3658,2.6555,-1.3536;4.3802,.4441,1.6495;4.8571,1.8312,-.365;3.1663,2.3759,-.4046;4.2234,2.8298,.957;4.7977,-.7671,-1.1541;1.2581,-3.1257,-1.8095;3.5916,-2.5826,-2.3612;-3.6253,2.3872,-.7022;-5.3227,-1.7491,.0225;-6.4973,-.6974,.8631;-4.9878,-1.1843,1.6861;.807,2.4332,-.3817;.6043,3.6737,-1.6539;.7267,1.9473,-2.0997; 0.4702755 0.1859693 0.1619121 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 593 593 593 593 593 MxSgAt= 36 MxSgA2= 36. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 576 RedAO= T EigKep= 1.31D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 4.24D-07 NBFU= 574 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 593 593 593 593 593 MxSgAt= 36 MxSgA2= 36. 1 3.01734890e+00 6.75398126e-02 -1.78479589e+00 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 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003188385 0.012287482 0.003905493 -0.000629943 -0.015683783 0.009609284 0.015601953 -0.003027686 0.008605789 0.012510604 -0.006989023 -0.000341919 0.002925673 -0.012088321 -0.006335098 0.005985197 0.008124866 0.007039717 -0.010177717 -0.000148080 -0.004571525 -0.011021255 0.001892885 -0.004521340 -0.004556589 -0.000646063 -0.000383933 0.002548818 -0.001988251 0.002011805 -0.001314607 0.001922325 -0.000221621 -0.003433891 0.009777103 -0.007193225 -0.001833526 -0.004331688 -0.002454280 -0.005005495 -0.001578322 -0.000920692 0.000239929 0.004501601 -0.002641803 -0.002576728 0.003351978 -0.002888044 -0.002015594 0.002022881 0.000189663 -0.006299566 -0.004498529 -0.004881737 0.007554299 0.002950934 0.003662705 0.003152942 -0.004084287 -0.001467537 0.006533654 0.008837264 0.007454450 -0.013399021 -0.001692799 -0.003293886 0.000876914 0.000179865 0.001053903 -0.001743348 0.001411165 -0.000705203 0.001765698 0.000605419 -0.000231231 0.000579039 -0.001018301 0.001899885 -0.000748826 -0.000547111 -0.000074734 0.000524811 0.000757601 -0.000324003 -0.000760547 0.000915318 -0.000908228 -0.000160048 0.000164414 0.000179377 -0.001277075 0.000395136 -0.001923027 0.001352757 -0.001348822 -0.000423075 -0.001965819 -0.001119062 0.000422646 0.001307515 0.000508346 0.001687430 0.000918699 -0.001568711 -0.000669750 0.001352705 0.001752258 -0.000346257 0.015683783 0.004898750 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1388.98257098916 -1388.98257234392 -0.000001354760 -1388.98257234975 -0.000000005827 -1388.98257236005 -0.000000010308 -1388.98257236169 -0.000000001635 -1388.98257236177 -0.000000000077 -1388.98257236178 -0.000000000013 -1388.98257236188 -0.000000000102 -1388.98257236191 -0.000000000028 -1388.98257236 9 1.384432044164e+03 -7.218263445053e+03 2.466241215570e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245996771 LenY= 4245638569 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT140920.900S 2022-06-27T21:50:28.000 Mulliken charges: 1 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 S O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.082785 -0.077132 -0.369881 -0.209127 -0.205170 -0.075092 -0.003480 -0.065223 0.262298 0.573887 0.069204 -0.073924 -0.552039 -0.618354 0.002546 -0.195984 -0.498071 0.100833 0.195202 -0.212150 -0.273994 -0.233412 0.219413 0.179694 0.174685 0.179257 0.169265 0.186637 0.180339 0.171961 0.178950 0.181494 0.178965 0.180668 0.181360 0.179162 -0.00000 -88.87318 -19.17838 -19.17367 -19.17279 -19.12671 -14.32422 -14.32136 -10.32005 -10.28970 -10.28873 -10.28646 -10.24815 -10.23263 -10.21768 -10.21669 -10.20697 -10.20609 -10.19565 -10.19453 -10.19273 -10.18178 -10.16642 -7.95948 -5.92348 -5.91926 -5.91352 -1.11930 -1.09668 -1.09156 -1.04122 -0.99987 -0.90086 -0.89299 -0.83028 -0.80590 -0.79066 -0.77322 -0.74020 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2.13017 2.15174 2.16524 2.18048 2.19303 2.20019 2.22836 2.25142 2.27270 2.27519 2.29022 2.30325 2.34585 2.35871 2.36272 2.37530 2.38133 2.41236 2.43724 2.45225 2.46712 2.47514 2.50106 2.50162 2.52083 2.53154 2.53399 2.54455 2.54782 2.55706 2.58115 2.59093 2.60884 2.61466 2.62702 2.63382 2.66276 2.67193 2.68314 2.69992 2.70839 2.71603 2.73143 2.73685 2.74121 2.75048 2.75764 2.76264 2.77134 2.77731 2.78319 2.79733 2.80094 2.80960 2.81994 2.82864 2.83840 2.84844 2.85737 2.87002 2.87605 2.88142 2.89911 2.92520 2.93568 2.95464 2.96928 2.98969 2.99873 3.01494 3.04321 3.04653 3.06995 3.09127 3.09439 3.10358 3.12520 3.14285 3.17906 3.18392 3.19015 3.20141 3.21186 3.21928 3.23516 3.29744 3.32924 3.33845 3.34614 3.37077 3.38810 3.38988 3.41128 3.43581 3.46658 3.52981 3.54447 3.56407 3.61334 3.66762 3.69507 3.77609 3.78516 3.78741 3.79670 3.81305 3.82117 3.83473 3.88286 3.91382 3.93455 3.95724 3.97748 3.98968 4.02445 4.06862 4.07205 4.12619 4.13266 4.18077 4.20739 4.28494 4.31229 4.33864 4.40536 4.58787 4.83413 4.87253 5.00049 5.02588 5.07602 5.09773 5.21484 5.26288 5.35839 5.37919 5.39286 5.65659 5.74935 5.82306 5.90727 8.04136 17.39090 17.56152 17.60116 23.54632 23.71064 23.81879 23.86439 23.88988 23.92021 23.92909 23.92963 23.93584 23.95667 23.97704 24.05799 24.07838 24.10150 24.16908 35.62362 35.69123 49.91527 49.93744 49.97272 50.05346 189.22526 1-A. Mulliken charges: 1 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 S O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.064432 -0.091429 -0.377583 -0.229316 -0.226012 -0.058267 0.016922 -0.058919 0.300017 0.765281 0.075993 -0.065431 -0.582123 -0.686953 -0.189961 -0.214229 -0.594748 0.180326 0.274346 -0.279001 -0.265645 -0.214617 0.221892 0.181368 0.182719 0.181797 0.172517 0.189145 0.183353 0.175181 0.181065 0.184350 0.180992 0.182149 0.184317 0.184936 -0.00000 2.88540026e+00 -1.59745194e-01 -2.16276874e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3340 -0.4060 -5.4972 9.1745 -90.7857 -129.7589 -143.0668 5.2360 -9.1376 0.7220 30.4181 -8.5551 -21.8630 5.2360 -9.1376 0.7220 44.9826 22.1114 -28.2855 20.6940 -21.8333 11.6263 4.5522 -13.4157 -20.3582 10.0598 -5099.9182 -2033.7512 -1047.0501 261.1263 -163.1293 27.0888 27.1419 -36.7635 -5.4512 -1323.5255 -1144.0603 -484.8483 19.9296 -51.7012 -23.2688 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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) 0 1-A -1388.9825724 3.294E-9 5.027E-6 22.221936,-6.2813863,-15.9405497,3.7600354,7.6218105,1.9325365 C01 [X(C15H14N2O4S1)] -2.8982897 0.4717896 -2.0990362 0.000002297 -0.000008273 -0.000003746 0.000000563 -0.000002087 0.000005559 -0.000004509 -0.000004210 -0.000008842 -0.000007495 -0.000002879 -0.000006387 -0.000003499 0.000002234 0.000004144 0.000008603 -0.000010334 -0.000006897 0.000008235 -0.000005687 -0.000003842 -0.000008612 0.000013506 -0.000004500 0.000001497 -0.000004106 0.000004688 0.000001942 -0.000003014 -0.000002329 -0.000005128 0.000013634 -0.000008301 0.000008070 0.000003379 0.000019029 0.000000893 -0.000003087 -0.000001298 -0.000000421 0.000002327 -0.000005379 0.000003911 -0.000000266 0.000002744 -0.000002695 -0.000000256 0.000000239 -0.000005034 0.000012039 0.000003808 0.000003719 0.000012531 0.000009692 -0.000012042 -0.000001471 -0.000002714 0.000002943 -0.000006819 -0.000001502 0.000001478 0.000002882 0.000005475 0.000000618 -0.000002322 0.000007053 0.000002427 -0.000005874 0.000000517 -0.000001343 0.000001648 -0.000001649 0.000001042 -0.000000963 0.000001511 -0.000001634 0.000000816 0.000001236 -0.000000979 0.000002286 0.000001266 0.000001534 -0.000000348 -0.000000675 0.000000117 -0.000001124 -0.000002762 -0.000000189 -0.000001014 -0.000000438 0.000000462 -0.000001322 -0.000002712 0.000000510 -0.000002044 -0.000000778 -0.000001128 -0.000001276 -0.000000927 0.000002033 0.000001496 -0.000001070 0.000000235 -0.000001171 0.000001908 0.000001576 0.000001171 -0.000002118 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4225,2.0797,.6382;-2.4218,-1.5556,1.6164;-.3991,-.754,2.157;4.8134,-.1168,.2116;1.1416,-2.27,-1.736;2.7043,.8347,.376;.8524,-.2372,-.6741;-3.5911,-1.1659,.8234;-3.1728,.1384,.211;-1.8796,.4444,.6199;-1.2333,1.6006,.1572;-1.4296,-.6249,1.5298;-3.93,-2.2636,-.1682;-3.8852,.9763,-.6393;-1.9454,2.4453,-.6929;-3.258,2.139,-1.0775;1.42,.7223,.0382;3.4984,-.1481,-.0647;1.662,-1.2287,-1.0623;3.0265,-1.2348,-.7981;5.3344,.9858,.9877;-.3008,-2.354,-1.8388;-4.406,-1.0212,1.5369;-4.8229,-1.9744,-.7275;-3.1078,-2.4162,-.8701;-4.1362,-3.1972,.3587;-4.893,.7315,-.9516;-1.4748,3.3436,-1.0734;-3.7814,2.8166,-1.7418;3.6751,-2.0362,-1.1201;5.1723,1.9319,.4697;6.3999,.7849,1.0776;4.8718,1.014,1.975;-.7484,-2.3629,-.8447;-.4907,-3.2965,-2.3482;-.6986,-1.5229,-2.4214; Gaussian 16 GINC-DEPAZ22 APULGAR Optimization pyriftalid CONF10 water EM64L-G16RevC.01 102 C1[X(C15H14N2O4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4225,2.0797,.6382;-2.4218,-1.5556,1.6164;-.3991,-.754,2.157;4.8134,-.1168,.2116;1.1416,-2.27,-1.736;2.7043,.8347,.376;.8524,-.2372,-.6741;-3.5911,-1.1659,.8234;-3.1728,.1384,.211;-1.8796,.4444,.6199;-1.2333,1.6006,.1572;-1.4296,-.6249,1.5298;-3.93,-2.2636,-.1682;-3.8852,.9763,-.6393;-1.9454,2.4453,-.6929;-3.258,2.139,-1.0775;1.42,.7223,.0382;3.4984,-.1481,-.0647;1.662,-1.2287,-1.0623;3.0265,-1.2348,-.7981;5.3344,.9858,.9877;-.3008,-2.354,-1.8388;-4.406,-1.0212,1.5369;-4.8229,-1.9744,-.7275;-3.1078,-2.4162,-.8701;-4.1362,-3.1972,.3587;-4.893,.7315,-.9516;-1.4748,3.3436,-1.0734;-3.7814,2.8166,-1.7418;3.6751,-2.0362,-1.1201;5.1723,1.9319,.4697;6.3999,.7849,1.0776;4.8718,1.014,1.975;-.7484,-2.3629,-.8447;-.4907,-3.2965,-2.3482;-.6986,-1.5229,-2.4214; Optimization pyriftalid CONF10 water Redundant internal coordinates found in file. (old form). 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl_benzoates/pyriftalid/water/CONF10/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 13 13 13 14 14 15 15 16 18 19 20 21 21 21 22 22 22 11 17 8 12 12 18 21 19 22 17 18 17 19 9 13 23 10 14 11 12 15 24 25 26 16 27 16 28 29 20 20 30 31 32 33 34 35 36 1.7897 1.7881 1.4656 1.3631 1.2133 1.344 1.4455 1.3449 1.4485 1.3328 1.3381 1.3229 1.3377 1.5004 1.5176 1.0927 1.3904 1.3902 1.4031 1.4744 1.394 1.0925 1.0918 1.0916 1.3918 1.0831 1.4017 1.0831 1.0837 1.3934 1.3899 1.0801 1.0907 1.0881 1.0907 1.0903 1.088 1.0902 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|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 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 11 8 18 19 17 17 2 2 2 9 9 13 8 8 10 9 9 11 1 1 10 2 2 3 8 8 8 24 24 25 9 9 16 11 11 16 14 14 15 1 1 6 4 4 6 5 5 7 18 18 19 4 4 4 31 31 32 5 5 5 34 34 35 1 2 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 12 21 22 18 19 9 13 23 13 23 23 10 14 14 11 12 12 10 15 15 3 10 10 24 25 26 25 26 26 16 27 27 16 28 28 15 29 29 6 7 7 6 20 20 7 20 20 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 102.8669 111.3944 118.7348 117.7588 115.242 115.7381 103.2709 109.8384 106.0763 115.1095 111.0568 110.8475 109.308 129.1072 121.5847 120.8532 107.7998 131.3452 123.9284 118.3151 117.7207 120.8485 108.1946 130.9503 108.9975 110.6661 110.2029 108.8673 108.6111 109.4538 117.7237 121.1238 121.1524 120.8812 119.6605 119.4527 121.2078 119.8482 118.9357 112.8593 119.4686 127.666 119.7204 117.2372 123.0384 119.02 118.1439 122.836 115.4113 122.1613 122.4154 110.6787 104.8628 110.6657 110.1793 110.1462 110.1976 110.1577 104.9085 110.9212 110.374 110.0999 110.2752 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|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|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 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 17 17 11 11 12 12 12 8 8 21 21 18 18 18 22 22 19 19 19 18 18 17 17 19 19 17 17 2 2 13 13 23 23 2 2 2 9 9 9 23 23 23 8 8 14 14 8 8 10 10 9 9 12 12 9 9 11 11 1 1 10 10 9 9 27 27 11 11 28 28 4 4 6 6 5 5 7 7 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 11 11 17 17 8 8 8 12 12 18 18 21 21 21 19 19 22 22 22 17 17 18 18 17 17 19 19 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 10 15 6 7 9 13 23 3 10 6 20 31 32 33 7 20 34 35 36 1 7 4 20 1 6 5 20 10 14 10 14 10 14 24 25 26 24 25 26 24 25 26 11 12 11 12 16 27 16 27 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 14 29 14 29 19 30 19 30 18 30 18 30 61.7984 -120.4289 -175.7223 5.1143 0.836 124.1064 -116.0454 177.4962 -1.6642 0.2047 -179.0882 -61.4091 179.798 60.9902 -8.6577 171.2285 -57.0317 -175.8161 65.1261 -179.1413 -0.0613 179.2647 -1.4852 -178.7358 2.238 176.9085 -2.9721 0.369 -179.7721 -119.3403 60.5186 113.6772 -66.4639 178.0665 -62.2383 58.9659 -65.9201 53.7751 174.9793 61.1687 -179.1361 -57.932 178.2225 -1.3346 -1.649 178.7939 -179.6093 0.278 0.2344 -179.8783 179.5351 1.7501 -1.0267 -178.8116 1.8664 -177.1792 -177.6271 3.3273 -178.4243 2.4416 -0.5119 -179.646 1.0161 179.9558 -178.8711 0.0686 -0.8803 -179.8294 178.2557 -0.6934 -179.9875 1.2415 0.745 -178.026 -178.2611 0.5064 1.6204 -179.612 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|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|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|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. 0.00280 0.00451 0.00497 0.00644 0.00761 0.01049 0.01085 0.01225 0.01337 0.01465 0.01650 0.01764 0.01834 0.02001 0.02093 0.02270 0.02422 0.02608 0.02810 0.03177 0.03993 0.04297 0.04434 0.04482 0.04702 0.05343 0.05459 0.05901 0.07029 0.08153 0.08245 0.08350 0.08367 0.09498 0.10019 0.10878 0.11239 0.11854 0.12284 0.12430 0.12457 0.12581 0.14490 0.15467 0.15672 0.16714 0.17036 0.17280 0.18261 0.18477 0.18518 0.18794 0.19023 0.19184 0.19946 0.20663 0.21185 0.21723 0.22631 0.23049 0.23190 0.23997 0.25189 0.25794 0.26593 0.27138 0.28212 0.30429 0.30603 0.31772 0.32211 0.32442 0.33610 0.33781 0.33896 0.33913 0.33998 0.34026 0.34396 0.34532 0.34535 0.35342 0.35584 0.35857 0.35938 0.35983 0.36099 0.36798 0.39719 0.40054 0.41880 0.43250 0.44886 0.46767 0.47902 0.50152 0.50745 0.52142 0.54256 0.58944 0.80067 1.06399 Angle between quadratic step and forces= 70.44 degrees. 1 2 0.00025208 0.00000005 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.38196 3.37906 2.76960 2.57596 2.29285 2.53986 2.73165 2.54154 2.73728 2.51865 2.52873 2.49985 2.52785 2.83529 2.86786 2.06485 2.62745 2.62716 2.65143 2.78626 2.63422 2.06461 2.06324 2.06284 2.63011 2.04685 2.64879 2.04673 2.04784 2.63307 2.62656 2.04102 2.06115 2.05617 2.06113 2.06042 2.05602 2.06017 1.79537 1.94420 2.07231 2.05528 2.01135 2.02001 1.80242 1.91704 1.85138 2.00904 1.93831 1.93465 1.90778 2.25335 2.12205 2.10929 1.88146 2.29241 2.16296 2.06499 2.05461 2.10920 1.88835 2.28551 1.90237 1.93149 1.92340 1.90009 1.89562 1.91033 2.05467 2.11401 2.11451 2.10978 2.08847 2.08484 2.11548 2.09175 2.07582 1.96977 2.08512 2.22819 2.08952 2.04617 2.14742 2.07729 2.06200 2.14389 2.01431 2.13212 2.13655 1.93171 1.83020 1.93148 1.92299 1.92241 1.92331 1.92261 1.83100 1.93594 1.92639 1.92161 1.92467 1.07859 -2.10188 -3.06693 0.08926 0.01459 2.16607 -2.02537 3.09789 -0.02905 0.00357 -3.12568 -1.07179 3.13807 1.06448 -0.15111 2.98850 -0.99539 -3.06857 1.13667 -3.12660 -0.00107 3.12876 -0.02592 -3.11953 0.03906 3.08764 -0.05187 0.00644 -3.13762 -2.08288 1.05625 1.98404 -1.16001 3.10785 -1.08626 1.02915 -1.15052 0.93855 3.05396 1.06759 -3.12652 -1.01110 3.11057 -0.02329 -0.02878 3.12054 -3.13477 0.00485 0.00409 -3.13947 3.13348 0.03054 -0.01792 -3.12085 0.03257 -3.09236 -3.10018 0.05807 -3.11409 0.04261 -0.00893 -3.13541 0.01773 3.14082 -3.12189 0.00120 -0.01536 -3.13861 3.11115 -0.01210 -3.14137 0.02167 0.01300 -3.10714 -3.11124 0.00884 0.02828 -3.13482 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 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 0.00000 -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 -0.00000 -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 -0.00000 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 0.00000 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 0.00000 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 -0.00004 0.00004 0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00003 0.00003 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00007 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00010 -0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00008 0.00004 -0.00022 -0.00027 -0.00032 0.00027 0.00018 0.00034 0.00036 -0.00032 -0.00032 -0.00032 0.00009 0.00004 0.00038 0.00036 0.00038 -0.00008 -0.00003 0.00002 0.00000 0.00013 0.00007 -0.00013 -0.00008 0.00018 0.00011 0.00023 0.00016 0.00020 0.00013 0.00033 0.00032 0.00031 0.00028 0.00027 0.00027 0.00037 0.00036 0.00036 -0.00005 -0.00008 0.00001 -0.00002 0.00007 0.00012 -0.00001 0.00004 -0.00006 -0.00001 -0.00002 0.00003 -0.00006 -0.00016 -0.00009 -0.00019 0.00005 0.00005 0.00000 0.00000 -0.00000 -0.00002 -0.00005 -0.00007 0.00000 0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00003 0.00011 0.00006 0.00006 0.00001 0.00001 -0.00004 0.00004 0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00003 0.00003 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00007 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00010 -0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00008 0.00004 -0.00022 -0.00027 -0.00032 0.00027 0.00018 0.00034 0.00036 -0.00032 -0.00032 -0.00032 0.00009 0.00004 0.00038 0.00036 0.00038 -0.00008 -0.00003 0.00002 0.00000 0.00013 0.00007 -0.00013 -0.00008 0.00018 0.00011 0.00023 0.00016 0.00020 0.00013 0.00033 0.00032 0.00031 0.00028 0.00027 0.00027 0.00037 0.00036 0.00036 -0.00005 -0.00008 0.00001 -0.00002 0.00007 0.00012 -0.00001 0.00004 -0.00006 -0.00001 -0.00002 0.00003 -0.00006 -0.00016 -0.00009 -0.00019 0.00005 0.00005 0.00000 0.00000 -0.00000 -0.00002 -0.00005 -0.00007 0.00000 0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00003 0.00011 0.00006 0.00006 0.00001 3.38197 3.37902 2.76963 2.57598 2.29283 2.53985 2.73167 2.54153 2.73726 2.51866 2.52871 2.49986 2.52784 2.83527 2.86789 2.06484 2.62745 2.62718 2.65145 2.78629 2.63420 2.06462 2.06324 2.06284 2.63010 2.04685 2.64880 2.04673 2.04784 2.63309 2.62657 2.04102 2.06115 2.05617 2.06113 2.06041 2.05602 2.06018 1.79543 1.94420 2.07231 2.05527 2.01137 2.02002 1.80241 1.91702 1.85136 2.00901 1.93841 1.93463 1.90780 2.25332 2.12206 2.10926 1.88146 2.29243 2.16295 2.06498 2.05463 2.10920 1.88834 2.28553 1.90237 1.93148 1.92341 1.90009 1.89563 1.91033 2.05467 2.11401 2.11450 2.10977 2.08846 2.08485 2.11547 2.09174 2.07583 1.96977 2.08514 2.22817 2.08953 2.04617 2.14742 2.07730 2.06199 2.14389 2.01430 2.13212 2.13655 1.93169 1.83019 1.93147 1.92300 1.92243 1.92332 1.92262 1.83100 1.93590 1.92640 1.92162 1.92467 1.07860 -2.10192 -3.06685 0.08930 0.01437 2.16579 -2.02569 3.09816 -0.02887 0.00391 -3.12532 -1.07211 3.13775 1.06416 -0.15101 2.98855 -0.99501 -3.06821 1.13704 -3.12669 -0.00110 3.12878 -0.02592 -3.11940 0.03913 3.08750 -0.05196 0.00662 -3.13751 -2.08265 1.05641 1.98424 -1.15989 3.10817 -1.08594 1.02946 -1.15024 0.93883 3.05423 1.06797 -3.12615 -1.01074 3.11052 -0.02337 -0.02877 3.12052 -3.13470 0.00497 0.00409 -3.13943 3.13342 0.03054 -0.01794 -3.12082 0.03252 -3.09252 -3.10027 0.05788 -3.11404 0.04266 -0.00893 -3.13541 0.01773 3.14080 -3.12194 0.00112 -0.01536 -3.13859 3.11115 -0.01208 -3.14141 0.02168 0.01299 -3.10711 -3.11114 0.00890 0.02834 -3.13481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000986 0.000252 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.108621e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 13 13 13 14 14 15 15 16 18 19 20 21 21 21 22 22 22 11 17 8 12 12 18 21 19 22 17 18 17 19 9 13 23 10 14 11 12 15 24 25 26 16 27 16 28 29 20 20 30 31 32 33 34 35 36 1.7897 1.7881 1.4656 1.3631 1.2133 1.344 1.4455 1.3449 1.4485 1.3328 1.3381 1.3229 1.3377 1.5004 1.5176 1.0927 1.3904 1.3902 1.4031 1.4744 1.394 1.0925 1.0918 1.0916 1.3918 1.0831 1.4017 1.0831 1.0837 1.3934 1.3899 1.0801 1.0907 1.0881 1.0907 1.0903 1.088 1.0902 -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|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 11 8 18 19 17 17 2 2 2 9 9 13 8 8 10 9 9 11 1 1 10 2 2 3 8 8 8 24 24 25 9 9 16 11 11 16 14 14 15 1 1 6 4 4 6 5 5 7 18 18 19 4 4 4 31 31 32 5 5 5 34 34 35 1 2 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 12 21 22 18 19 9 13 23 13 23 23 10 14 14 11 12 12 10 15 15 3 10 10 24 25 26 25 26 26 16 27 27 16 28 28 15 29 29 6 7 7 6 20 20 7 20 20 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 102.8669 111.3944 118.7348 117.7588 115.242 115.7381 103.2709 109.8384 106.0763 115.1095 111.0568 110.8475 109.308 129.1072 121.5847 120.8532 107.7998 131.3452 123.9284 118.3151 117.7207 120.8485 108.1946 130.9503 108.9975 110.6661 110.2029 108.8673 108.6111 109.4538 117.7237 121.1238 121.1524 120.8812 119.6605 119.4527 121.2078 119.8482 118.9357 112.8593 119.4686 127.666 119.7204 117.2372 123.0384 119.02 118.1439 122.836 115.4113 122.1613 122.4154 110.6787 104.8628 110.6657 110.1793 110.1462 110.1976 110.1577 104.9085 110.9212 110.374 110.0999 110.2752 -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|-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|-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 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 17 17 11 11 12 12 12 8 8 21 21 18 18 18 22 22 19 19 19 18 18 17 17 19 19 17 17 2 2 13 13 23 23 2 2 2 9 9 9 23 23 23 8 8 14 14 8 8 10 10 9 9 12 12 9 9 11 11 1 1 10 10 9 9 27 27 11 11 28 28 4 4 6 6 5 5 7 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 11 11 17 17 8 8 8 12 12 18 18 21 21 21 19 19 22 22 22 17 17 18 18 17 17 19 19 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 10 15 6 7 9 13 23 3 10 6 20 31 32 33 7 20 34 35 36 1 7 4 20 1 6 5 20 10 14 10 14 10 14 24 25 26 24 25 26 24 25 26 11 12 11 12 16 27 16 27 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 14 29 14 29 19 30 19 30 18 30 18 61.7984 -120.4289 -175.7223 5.1143 0.836 124.1064 -116.0454 177.4962 -1.6642 0.2047 -179.0882 -61.4091 179.798 60.9902 -8.6577 171.2285 -57.0317 -175.8161 65.1261 -179.1413 -0.0613 179.2647 -1.4852 -178.7358 2.238 176.9085 -2.9721 0.369 -179.7721 -119.3403 60.5186 113.6772 -66.4639 178.0665 -62.2383 58.9659 -65.9201 53.7751 174.9793 61.1687 -179.1361 -57.932 178.2225 -1.3346 -1.649 178.7939 -179.6093 0.278 0.2344 -179.8783 179.5351 1.7501 -1.0267 -178.8116 1.8664 -177.1792 -177.6271 3.3273 -178.4243 2.4416 -0.5119 -179.646 1.0161 179.9558 -178.8711 0.0686 -0.8803 -179.8294 178.2557 -0.6934 -179.9875 1.2415 0.745 -178.026 -178.2611 0.5064 1.6204 -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|-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|-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|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 598 A 576 A 576 918 598 83 83 1978.6346593809 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0389781389 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.718381 0.000000 3.318404 2.241977 0.000000 4.928077 7.509438 5.600013 0.000000 5.007369 4.944434 4.452857 4.680907 0.000000 2.612544 5.790480 3.914968 2.319563 4.067137 0.000000 2.697164 4.207779 3.138237 4.060539 2.311653 2.383507 0.000000 5.165076 1.465607 3.483892 8.491790 5.492620 6.620832 4.780193 0.000000 4.108282 2.325656 3.503841 7.990258 5.310902 5.920558 4.138476 1.500371 0.000000 2.823928 2.299392 2.447662 6.728864 4.695316 4.606993 3.098840 2.358771 1.390384 0.000000 1.789656 3.674752 3.199944 6.286096 4.919961 4.017430 2.901494 3.695506 2.429546 1.403074 0.000000 3.397155 1.363139 1.213322 6.400866 4.470295 4.533375 3.196150 2.337457 2.315262 1.474424 2.622160 0.000000 6.201600 2.441472 4.489263 9.011115 5.308495 7.342382 5.218662 1.517605 2.546901 3.486921 4.723386 3.438110 0.000000 4.626646 3.693314 4.792341 8.808132 6.083561 6.668758 4.890632 2.610611 1.390235 2.427083 2.838364 3.646749 3.274326 0.000000 2.740915 4.644075 4.555081 7.284451 5.731626 5.035534 3.876028 4.248361 2.765083 2.394020 1.393968 3.825282 5.136933 2.433813 0.000000 4.061234 4.648296 5.196647 8.479249 6.263369 6.274042 4.764934 3.827123 2.381205 2.766350 2.431784 4.216666 4.545498 1.391796 1.401680 0.000000 1.788121 4.736990 3.158767 3.499915 3.489844 1.332812 1.322865 5.412297 4.632974 3.361958 2.797409 3.487153 6.130320 5.354225 3.850809 5.013503 0.000000 3.862394 6.313189 4.526970 1.344038 3.584690 1.338146 2.716707 7.217077 6.683060 5.453693 5.049407 5.201493 7.724502 7.490755 6.062607 7.204572 2.255690 0.000000 3.920945 4.894917 3.851980 3.576358 1.344925 2.722676 1.337682 5.581708 5.183234 4.262887 4.227915 4.079486 5.756863 5.984317 5.162186 5.962256 2.253057 2.352743 0.000000 4.453070 5.968023 4.549571 2.337112 2.346096 2.401075 2.395323 6.813781 6.429313 5.375941 5.205644 5.064454 7.060400 7.258508 6.186642 7.138395 2.666616 1.393360 1.389914 0.000000 5.044277 8.186127 6.104626 1.445527 5.966384 2.704453 4.934063 9.182668 8.584496 7.243616 6.648490 6.974252 9.885552 9.361990 7.612449 8.912011 4.036536 2.400845 4.753217 3.666909 0.000000 5.129987 4.132185 4.305422 5.946736 1.448507 4.909579 2.677239 4.396095 4.320019 4.045866 4.526887 3.951199 3.996350 5.037628 5.201086 5.432523 3.993474 4.737858 2.392005 3.661529 7.134314 0.000000 5.808452 2.056421 4.063433 9.357926 6.561057 7.439664 5.757941 1.092673 2.150142 3.061280 4.340884 3.002620 2.162716 2.999546 4.800326 4.259057 6.263188 8.112137 6.604504 7.793594 9.960133 5.479463 0.000000 6.768747 3.381487 5.420363 9.858521 6.056438 8.109761 5.935518 2.139222 2.840329 4.040916 5.142814 4.293118 1.092547 3.097423 5.274017 4.414939 6.843391 8.545118 6.536233 7.884542 10.717982 4.672151 2.491926 0.000000 5.911926 2.719135 4.389001 8.318731 4.339200 6.775042 4.524328 2.159800 2.774640 3.451240 4.550072 3.432814 1.091818 3.488049 5.001625 4.562362 5.583472 7.030943 4.919108 6.247436 9.289472 2.970106 3.069968 1.776856 0.000000 6.978924 2.686145 4.813418 9.465963 5.753523 7.940312 5.891891 2.153825 3.474982 4.291982 5.611208 3.913208 1.091610 4.298490 6.143510 5.595394 6.807019 8.231817 6.285938 7.516212 10.372269 4.500050 2.489088 1.773841 1.782570 0.000000 5.709660 4.234690 5.662682 9.812571 6.785391 7.713167 5.833133 2.906180 2.159318 3.410647 3.921469 4.471280 3.242225 1.083147 3.419415 2.161026 6.390100 8.483885 6.842750 8.161478 10.412727 5.603271 3.082483 2.716131 3.619641 4.210029 0.000000 2.850773 5.668686 5.327561 7.291559 6.228709 5.085348 4.289186 5.330291 3.847892 3.381741 2.147203 4.746330 6.187728 3.406153 1.083084 2.151913 4.060347 6.159733 5.544884 6.426508 7.494821 5.867437 5.869953 6.293670 5.990178 7.205185 4.303661 0.000000 4.886750 5.678229 6.276143 9.289234 7.078758 7.104746 5.651303 4.740973 3.369989 3.849864 3.402526 5.298879 5.320407 2.147731 2.146828 1.083668 5.882864 8.037226 6.815887 7.978232 9.690125 6.233691 5.086108 5.006725 5.347438 6.379891 2.491505 2.458579 0.000000 5.532765 6.700134 5.383544 2.598717 2.617681 3.379770 3.376829 7.571828 7.307149 6.327369 6.241025 5.922180 7.667835 8.152515 7.201113 8.093338 3.746559 2.170284 2.169754 1.080061 4.040897 4.052756 8.567000 8.507279 6.798069 8.034329 9.005615 7.447537 8.918208 0.000000 4.755007 8.434934 6.410990 2.095884 6.226340 2.702487 4.967327 9.301552 8.539575 7.208634 6.421778 7.158664 10.042989 9.174977 7.230245 8.573603 3.966017 2.722856 4.965778 4.029863 1.090714 7.324818 10.079821 10.797990 9.447747 10.628589 10.235781 6.968365 9.265059 4.529394 0.000000 6.131796 9.142862 7.054061 2.019987 6.700650 3.761953 5.906617 10.182921 9.633629 8.299194 7.731724 7.968345 10.842240 10.429183 8.691165 9.987715 5.087698 3.254899 5.575148 4.356302 1.088077 7.953497 10.965452 11.697215 10.219437 11.286426 11.473955 8.554875 10.758072 4.495977 1.786716 0.000000 4.766440 7.741380 5.562479 2.095716 6.202504 2.699465 4.973827 8.814756 8.282196 6.909626 6.397009 6.526317 9.633756 9.138988 7.459288 8.756593 3.968875 2.719823 4.955669 4.019028 1.090705 7.255695 9.508519 10.498685 9.139735 10.074251 10.197900 7.416192 9.588642 4.507372 1.788509 1.786907 0.000000 4.827743 3.083654 3.423590 6.090499 2.091769 4.861716 2.666593 3.506621 3.639873 3.362369 4.116847 3.020428 3.254260 4.586046 4.957297 5.159433 3.872978 4.852764 2.672814 3.940195 7.181358 1.090329 4.566153 4.094653 2.360081 3.690661 5.173480 5.757091 6.068840 4.444087 7.431554 8.043828 7.137350 0.000000 6.217384 4.741108 5.173951 6.692935 2.023077 5.890308 3.737110 4.920516 5.053893 4.973202 5.550662 4.801878 4.201029 5.718356 6.150137 6.230377 5.049343 5.571282 3.250068 4.361648 7.962223 1.088000 5.966613 4.810726 3.131941 4.541713 6.128322 6.832565 6.968915 4.522128 8.206439 8.710583 8.125704 1.788452 0.000000 4.857649 4.390283 4.652219 6.268309 2.101067 4.996372 2.666828 4.361540 3.976323 3.809756 4.085466 4.117408 4.008472 4.424438 4.504265 4.665405 3.946997 5.005905 2.739736 4.073711 7.369697 1.090197 5.446491 4.481422 3.001431 4.727498 4.983545 5.108992 5.366168 4.591957 7.400117 8.243711 7.536221 1.787272 1.787270 0.000000 C15H14N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5868,-2.1597,.1373;2.4237,1.0457,1.8477;.3611,.2475,2.2154;-4.8635,.2882,.2;-1.0796,2.622,-1.2651;-2.804,-.778,.1521;-.8958,.3996,-.6561;3.5778,.7752,.9858;3.1009,-.349,.1142;1.7918,-.671,.4545;1.0933,-1.6712,-.2387;1.3883,.2034,1.571;3.9757,2.0392,.2462;3.7772,-1.0229,-.8964;1.7691,-2.3516,-1.2503;3.0974,-2.0354,-1.567;-1.5136,-.6596,-.1596;-3.5468,.313,-.0687;-1.654,1.4888,-.8237;-3.0183,1.5055,-.5587;-5.4421,-.9264,.7287;.3658,2.6555,-1.3536;4.3802,.4441,1.6495;4.8571,1.8312,-.365;3.1663,2.3759,-.4046;4.2234,2.8298,.957;4.7977,-.7671,-1.1541;1.2581,-3.1257,-1.8095;3.5916,-2.5826,-2.3612;-3.6253,2.3872,-.7022;-5.3227,-1.7491,.0225;-6.4973,-.6974,.8631;-4.9878,-1.1843,1.6861;.807,2.4332,-.3817;.6043,3.6737,-1.6539;.7267,1.9473,-2.0997; 0.4702755 0.1859693 0.1619121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 576 RedAO= T EigKep= 1.31D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 4.24D-07 NBFU= 574 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 593 593 593 593 593 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1388.98257236182 -1388.98257236 1 1.384432044421e+03 -7.218263445991e+03 2.466241216251e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245996771 LenY= 4245638569 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11135 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 3.17D+02 5.24D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 5.61D+01 1.05D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 5.98D-01 1.19D-01. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 3.05D-03 7.93D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 8.14D-06 2.45D-04. 98 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.50D-08 8.62D-06. 49 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.49D-11 5.26D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 4.12D-14 3.06D-08. 2 vectors produced by pass 8 Test12= 4.08D-14 1.00D-09 XBig12= 6.84D-17 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 692 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 329.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 411.206 9.477 321.849 -45.612 17.647 255.268 419.379 13.981 344.016 -50.748 16.497 274.718 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT88545.400S 2022-06-27T22:52:03.000 -88.87318 -19.17838 -19.17367 -19.17279 -19.12671 -14.32422 -14.32136 -10.32005 -10.28970 -10.28873 -10.28646 -10.24815 -10.23263 -10.21768 -10.21669 -10.20697 -10.20609 -10.19565 -10.19453 -10.19273 -10.18178 -10.16642 -7.95948 -5.92348 -5.91926 -5.91352 -1.11930 -1.09668 -1.09156 -1.04122 -0.99987 -0.90086 -0.89299 -0.83028 -0.80590 -0.79066 -0.77322 -0.74020 -0.73604 -0.69889 -0.66835 -0.66059 -0.63631 -0.62634 -0.61981 -0.57214 -0.56125 -0.54528 -0.52881 -0.50808 -0.50225 -0.49557 -0.49097 -0.48716 -0.47897 -0.47436 -0.46601 -0.45634 -0.44864 -0.43705 -0.43095 -0.41949 -0.41295 -0.40882 -0.40362 -0.39246 -0.38784 -0.38090 -0.37163 -0.36974 -0.36435 -0.36262 -0.35847 -0.34661 -0.32330 -0.31643 -0.30362 -0.29299 -0.28778 -0.28312 -0.27566 -0.26668 -0.23745 -0.07237 -0.03992 -0.03140 -0.02211 0.00328 0.00960 0.01633 0.01964 0.02235 0.02595 0.03003 0.03315 0.03993 0.04171 0.04352 0.04416 0.04912 0.05766 0.06188 0.06513 0.06865 0.07004 0.07292 0.07823 0.08157 0.08371 0.09034 0.09367 0.09655 0.10044 0.10440 0.10680 0.11039 0.11093 0.11603 0.12514 0.12611 0.13047 0.13301 0.13734 0.14064 0.14226 0.14517 0.14818 0.14938 0.15576 0.15736 0.15889 0.16418 0.16671 0.16874 0.17179 0.17532 0.17694 0.17999 0.18471 0.18797 0.19047 0.19316 0.19415 0.19778 0.19999 0.20538 0.20967 0.21111 0.21475 0.21790 0.22261 0.22447 0.22657 0.22799 0.23320 0.23761 0.23999 0.24151 0.24724 0.24960 0.25119 0.25468 0.25657 0.25896 0.26309 0.26687 0.26909 0.26946 0.27335 0.27623 0.27895 0.28097 0.28774 0.29056 0.29404 0.29567 0.30031 0.30598 0.30754 0.30981 0.31525 0.31569 0.31694 0.32485 0.33051 0.33262 0.33844 0.34093 0.34378 0.34562 0.35147 0.35565 0.35766 0.36314 0.36395 0.37129 0.38004 0.38676 0.38861 0.39402 0.40037 0.40469 0.40945 0.41748 0.42121 0.42558 0.43335 0.43956 0.44736 0.45548 0.45624 0.46078 0.46743 0.47695 0.48728 0.49626 0.49886 0.50410 0.51008 0.52602 0.53452 0.54754 0.55469 0.55638 0.56558 0.57158 0.57526 0.58040 0.58873 0.59249 0.59604 0.60864 0.61326 0.62262 0.62878 0.63212 0.63368 0.64082 0.64782 0.65380 0.65456 0.66219 0.66548 0.67400 0.67969 0.68602 0.69435 0.70020 0.70411 0.71449 0.72312 0.72419 0.72679 0.73156 0.73270 0.74216 0.74478 0.75328 0.75916 0.76293 0.76678 0.77702 0.77888 0.78488 0.79341 0.80206 0.82445 0.83350 0.83531 0.85038 0.85845 0.86351 0.87202 0.88995 0.89458 0.90824 0.92046 0.92778 0.92821 0.93487 0.94781 0.95049 0.95757 0.96016 0.97013 0.97986 0.98595 0.99312 0.99923 1.00561 1.01072 1.01696 1.02661 1.03279 1.03812 1.04063 1.04960 1.05902 1.06533 1.07834 1.08327 1.08830 1.09762 1.10212 1.11565 1.13357 1.13440 1.14644 1.15130 1.16099 1.16788 1.17351 1.19463 1.20503 1.21261 1.22461 1.23041 1.24994 1.26161 1.26838 1.28477 1.29145 1.30718 1.31507 1.32352 1.33165 1.34428 1.34885 1.36961 1.38264 1.38893 1.39119 1.39968 1.40942 1.43654 1.45163 1.46471 1.47742 1.48543 1.49500 1.50317 1.52233 1.52976 1.53563 1.54160 1.54550 1.55401 1.56234 1.56884 1.57253 1.58626 1.58921 1.59925 1.60796 1.61456 1.63056 1.63798 1.64086 1.65282 1.65911 1.66553 1.67598 1.69283 1.69507 1.70711 1.70852 1.72033 1.72571 1.74024 1.74654 1.74816 1.75314 1.76330 1.77701 1.79734 1.80322 1.81378 1.82037 1.83837 1.85509 1.86719 1.88609 1.89022 1.90106 1.90475 1.92089 1.92301 1.93478 1.94113 1.95290 1.95680 1.95915 1.97435 1.98156 1.99634 2.00169 2.01355 2.02216 2.03325 2.04025 2.04339 2.06330 2.08663 2.10395 2.11286 2.11360 2.12437 2.13017 2.15174 2.16524 2.18048 2.19303 2.20019 2.22836 2.25142 2.27270 2.27519 2.29022 2.30325 2.34585 2.35871 2.36272 2.37530 2.38133 2.41236 2.43724 2.45225 2.46712 2.47514 2.50106 2.50162 2.52083 2.53154 2.53399 2.54455 2.54782 2.55706 2.58115 2.59093 2.60884 2.61466 2.62702 2.63382 2.66276 2.67193 2.68314 2.69992 2.70839 2.71603 2.73143 2.73685 2.74121 2.75048 2.75764 2.76264 2.77134 2.77731 2.78319 2.79733 2.80094 2.80960 2.81994 2.82864 2.83840 2.84844 2.85737 2.87002 2.87605 2.88142 2.89911 2.92520 2.93568 2.95464 2.96928 2.98969 2.99873 3.01494 3.04321 3.04653 3.06995 3.09127 3.09439 3.10358 3.12520 3.14285 3.17906 3.18392 3.19015 3.20141 3.21186 3.21928 3.23516 3.29744 3.32924 3.33845 3.34614 3.37077 3.38810 3.38988 3.41128 3.43581 3.46658 3.52981 3.54447 3.56407 3.61334 3.66762 3.69507 3.77609 3.78516 3.78741 3.79670 3.81305 3.82117 3.83473 3.88286 3.91382 3.93455 3.95724 3.97748 3.98968 4.02445 4.06862 4.07205 4.12619 4.13266 4.18077 4.20739 4.28494 4.31229 4.33864 4.40536 4.58787 4.83413 4.87253 5.00049 5.02588 5.07602 5.09773 5.21484 5.26288 5.35839 5.37919 5.39286 5.65659 5.74935 5.82306 5.90727 8.04136 17.39090 17.56152 17.60116 23.54632 23.71064 23.81879 23.86439 23.88988 23.92021 23.92909 23.92963 23.93584 23.95667 23.97704 24.05799 24.07838 24.10150 24.16908 35.62362 35.69123 49.91527 49.93744 49.97272 50.05346 189.22526 1-A. Mulliken charges: 1 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 S O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.064432 -0.091429 -0.377583 -0.229316 -0.226012 -0.058267 0.016922 -0.058919 0.300017 0.765281 0.075993 -0.065431 -0.582123 -0.686953 -0.189961 -0.214229 -0.594748 0.180326 0.274346 -0.279001 -0.265646 -0.214617 0.221892 0.181368 0.182719 0.181797 0.172517 0.189145 0.183353 0.175181 0.181065 0.184350 0.180992 0.182149 0.184317 0.184936 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O O O N N C C C C C C C C C C C C C C C -0.064432 -0.091429 -0.377583 -0.229316 -0.226012 -0.058267 0.016922 0.162973 0.300017 0.765281 0.075993 -0.065431 -0.036239 -0.514435 -0.000816 -0.030877 -0.594748 0.180326 0.274346 -0.103820 0.280762 0.336785 -0.00000 2.88540057e+00 -1.59744969e-01 -2.16276871e+00 4.11205752e+02 9.47728471e+00 3.21849337e+02 -4.56117265e+01 1.76469851e+01 2.55267532e+02 -8.5169 -0.0011 0.0012 0.0019 9.6319 10.9272 24.0351 40.1484 60.4802 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 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|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|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 23.5015 39.9172 60.4785 72.3927 93.1690 116.0716 137.4244 150.6399 153.7652 155.6788 180.9302 190.4971 197.1036 208.2940 237.7037 243.8736 251.9411 256.5140 292.4675 321.3568 350.0615 380.4018 412.2745 434.4364 450.3694 503.2333 505.2152 539.5320 578.6526 599.6096 621.7895 624.6622 650.5187 670.7555 693.0119 703.3847 710.4657 764.7697 798.0151 800.8490 821.1909 831.4402 859.9617 903.0376 908.7268 935.4841 936.4628 999.7596 1011.8024 1013.2511 1020.7112 1039.0340 1067.2471 1071.0285 1101.0489 1124.5489 1162.0074 1163.2694 1169.4419 1174.7499 1192.4144 1199.0936 1205.2581 1233.3314 1261.9878 1296.9044 1316.0998 1330.5315 1348.3275 1364.0502 1366.3640 1403.4528 1409.9649 1452.5677 1469.4309 1472.9321 1475.4838 1477.0025 1479.3940 1480.9622 1484.2092 1488.7467 1494.2338 1569.6934 1592.8615 1618.9963 1628.3333 1725.8219 3045.0190 3052.2901 3055.3334 3072.3615 3117.0045 3129.0864 3132.8276 3139.1748 3158.3575 3160.6009 3184.6503 3196.0592 3204.1457 3230.7790 5.6148 5.9400 4.4476 3.5706 5.6363 3.6316 4.8066 4.3066 3.4761 4.4358 3.2791 1.5544 1.8720 6.3751 2.8409 2.5617 1.2765 2.9734 3.3447 5.1320 6.9310 5.1456 5.1008 5.6340 10.2500 4.6360 6.2789 5.2999 6.7917 6.2876 6.0183 5.8494 4.3896 5.5502 4.6034 11.4479 3.5933 2.5452 5.2135 1.8123 3.5937 2.4489 4.0606 7.4820 7.5372 1.4381 3.7602 9.7371 6.7634 1.4221 3.5230 2.7654 2.3989 2.2775 1.8706 2.2960 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyriftalid CONF10 water Redundant internal coordinates found in file. (old form). 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 598 A 576 A 576 918 598 83 83 1978.6346593809 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0389781389 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.718381 0.000000 3.318404 2.241977 0.000000 4.928077 7.509438 5.600013 0.000000 5.007369 4.944434 4.452857 4.680907 0.000000 2.612544 5.790480 3.914968 2.319563 4.067137 0.000000 2.697164 4.207779 3.138237 4.060539 2.311653 2.383507 0.000000 5.165076 1.465607 3.483892 8.491790 5.492620 6.620832 4.780193 0.000000 4.108282 2.325656 3.503841 7.990258 5.310902 5.920558 4.138476 1.500371 0.000000 2.823928 2.299392 2.447662 6.728864 4.695316 4.606993 3.098840 2.358771 1.390384 0.000000 1.789656 3.674752 3.199944 6.286096 4.919961 4.017430 2.901494 3.695506 2.429546 1.403074 0.000000 3.397155 1.363139 1.213322 6.400866 4.470295 4.533375 3.196150 2.337457 2.315262 1.474424 2.622160 0.000000 6.201600 2.441472 4.489263 9.011115 5.308495 7.342382 5.218662 1.517605 2.546901 3.486921 4.723386 3.438110 0.000000 4.626646 3.693314 4.792341 8.808132 6.083561 6.668758 4.890632 2.610611 1.390235 2.427083 2.838364 3.646749 3.274326 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4.983545 5.108992 5.366168 4.591957 7.400117 8.243711 7.536221 1.787272 1.787270 0.000000 C15H14N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 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0.1859693 0.1619121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 576 RedAO= T EigKep= 1.31D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 4.24D-07 NBFU= 574 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 593 593 593 593 593 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1388.98257236178 -1388.98257236 1 1.384432044172e+03 -7.218263445233e+03 2.466241215742e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245996771 LenY= 4245638569 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 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 S O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.064432 -0.091429 -0.377583 -0.229316 -0.226012 -0.058267 0.016922 -0.058919 0.300017 0.765281 0.075993 -0.065431 -0.582123 -0.686953 -0.189961 -0.214229 -0.594748 0.180326 0.274346 -0.279001 -0.265645 -0.214617 0.221892 0.181368 0.182719 0.181797 0.172517 0.189145 0.183353 0.175181 0.181065 0.184350 0.180992 0.182149 0.184317 0.184936 -0.00000 7.3340 -0.4060 -5.4972 9.1745 -90.7857 -129.7589 -143.0668 5.2360 -9.1376 0.7220 30.4181 -8.5551 -21.8630 5.2360 -9.1376 0.7220 44.9826 22.1114 -28.2855 20.6940 -21.8333 11.6263 4.5522 -13.4157 -20.3582 10.0598 -5099.9181 -2033.7512 -1047.0501 261.1263 -163.1294 27.0888 27.1419 -36.7635 -5.4512 -1323.5255 -1144.0603 -484.8483 19.9296 -51.7012 -23.2688 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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) GINC-DEPAZ22 APULGAR 2022-06-27T00:00:00.000 0 Wavefunction pyriftalid CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1388.9825724 RMSD=5.584e-09 Dipole=-2.8982894,0.4717898,-2.0990363 Quadrupole=22.2219359,-6.2813861,-15.9405498,3.7600336,7.6218122,1.9325367 PG=C01 [X(C15H14N2O4S1)] 0 0.4225453573 2.0797117606 0.6381831916 0 -2.4218208221 -1.5556369478 1.6164155055 0 -0.3990608017 -0.7539901465 2.1570328155 0 4.813360741 -0.1168063973 0.2115744641 0 1.1416328749 -2.2699691416 -1.7360388113 0 2.7043305354 0.8346800623 0.376005012 0 0.8524138183 -0.2371524979 -0.6740837166 0 -3.591132599 -1.1659142117 0.8234279249 0 -3.1728221483 0.1383546643 0.2110448809 0 -1.8796186305 0.4443904796 0.6198658539 0 -1.2333349845 1.6006064466 0.1571573858 0 -1.4296447345 -0.6249185845 1.5298268974 0 -3.9300450596 -2.2636247034 -0.1681848759 0 -3.8851569831 0.976314365 -0.6393413519 0 -1.9453944043 2.4452924841 -0.6929160483 0 -3.2580297878 2.1390047838 -1.0774719098 0 1.4199510156 0.7223061365 0.0381759015 0 3.4983990085 -0.1481000761 -0.0647141776 0 1.6619968445 -1.2287259719 -1.0623487007 0 3.0265408953 -1.2348345992 -0.7980701829 0 5.3343643339 0.9858111903 0.9876794254 0 -0.3007758793 -2.354021819 -1.8388274162 0 -4.4059897454 -1.0212099075 1.5368727282 0 -4.8229191048 -1.9744256188 -0.7274689128 0 -3.1077673482 -2.4161636877 -0.8700808553 0 -4.1361783511 -3.1971558278 0.3587308143 0 -4.8930265515 0.7315358377 -0.9515761718 0 -1.4748448367 3.3435641692 -1.0733926699 0 -3.7813736161 2.8165612182 -1.7418251615 0 3.6750676861 -2.0362147747 -1.1201491917 0 5.1722692912 1.9319167757 0.4697346371 0 6.3999429405 0.7848993017 1.0776170207 0 4.8718205523 1.0140221689 1.9750465075 0 -0.748423974 -2.3629319853 -0.8446694943 0 -0.4906576191 -3.29648039 -2.3481999859 0 -0.6986297701 -1.5228625683 -2.4214208422 Gaussian 16 27-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C15H14N2O4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4225,2.0797,.6382;-2.4218,-1.5556,1.6164;-.3991,-.754,2.157;4.8134,-.1168,.2116;1.1416,-2.27,-1.736;2.7043,.8347,.376;.8524,-.2372,-.6741;-3.5911,-1.1659,.8234;-3.1728,.1384,.211;-1.8796,.4444,.6199;-1.2333,1.6006,.1572;-1.4296,-.6249,1.5298;-3.93,-2.2636,-.1682;-3.8852,.9763,-.6393;-1.9454,2.4453,-.6929;-3.258,2.139,-1.0775;1.42,.7223,.0382;3.4984,-.1481,-.0647;1.662,-1.2287,-1.0623;3.0265,-1.2348,-.7981;5.3344,.9858,.9877;-.3008,-2.354,-1.8388;-4.406,-1.0212,1.5369;-4.8229,-1.9744,-.7275;-3.1078,-2.4162,-.8701;-4.1362,-3.1972,.3587;-4.893,.7315,-.9516;-1.4748,3.3436,-1.0734;-3.7814,2.8166,-1.7418;3.6751,-2.0362,-1.1201;5.1723,1.9319,.4697;6.3999,.7849,1.0776;4.8718,1.014,1.975;-.7484,-2.3629,-.8447;-.4907,-3.2965,-2.3482;-.6986,-1.5229,-2.4214; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyriftalid CONF10 water Redundant internal coordinates found in file. (old form). 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 598 A 576 A 576 918 598 83 83 1978.6346593809 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0389781389 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.718381 0.000000 3.318404 2.241977 0.000000 4.928077 7.509438 5.600013 0.000000 5.007369 4.944434 4.452857 4.680907 0.000000 2.612544 5.790480 3.914968 2.319563 4.067137 0.000000 2.697164 4.207779 3.138237 4.060539 2.311653 2.383507 0.000000 5.165076 1.465607 3.483892 8.491790 5.492620 6.620832 4.780193 0.000000 4.108282 2.325656 3.503841 7.990258 5.310902 5.920558 4.138476 1.500371 0.000000 2.823928 2.299392 2.447662 6.728864 4.695316 4.606993 3.098840 2.358771 1.390384 0.000000 1.789656 3.674752 3.199944 6.286096 4.919961 4.017430 2.901494 3.695506 2.429546 1.403074 0.000000 3.397155 1.363139 1.213322 6.400866 4.470295 4.533375 3.196150 2.337457 2.315262 1.474424 2.622160 0.000000 6.201600 2.441472 4.489263 9.011115 5.308495 7.342382 5.218662 1.517605 2.546901 3.486921 4.723386 3.438110 0.000000 4.626646 3.693314 4.792341 8.808132 6.083561 6.668758 4.890632 2.610611 1.390235 2.427083 2.838364 3.646749 3.274326 0.000000 2.740915 4.644075 4.555081 7.284451 5.731626 5.035534 3.876028 4.248361 2.765083 2.394020 1.393968 3.825282 5.136933 2.433813 0.000000 4.061234 4.648296 5.196647 8.479249 6.263369 6.274042 4.764934 3.827123 2.381205 2.766350 2.431784 4.216666 4.545498 1.391796 1.401680 0.000000 1.788121 4.736990 3.158767 3.499915 3.489844 1.332812 1.322865 5.412297 4.632974 3.361958 2.797409 3.487153 6.130320 5.354225 3.850809 5.013503 0.000000 3.862394 6.313189 4.526970 1.344038 3.584690 1.338146 2.716707 7.217077 6.683060 5.453693 5.049407 5.201493 7.724502 7.490755 6.062607 7.204572 2.255690 0.000000 3.920945 4.894917 3.851980 3.576358 1.344925 2.722676 1.337682 5.581708 5.183234 4.262887 4.227915 4.079486 5.756863 5.984317 5.162186 5.962256 2.253057 2.352743 0.000000 4.453070 5.968023 4.549571 2.337112 2.346096 2.401075 2.395323 6.813781 6.429313 5.375941 5.205644 5.064454 7.060400 7.258508 6.186642 7.138395 2.666616 1.393360 1.389914 0.000000 5.044277 8.186127 6.104626 1.445527 5.966384 2.704453 4.934063 9.182668 8.584496 7.243616 6.648490 6.974252 9.885552 9.361990 7.612449 8.912011 4.036536 2.400845 4.753217 3.666909 0.000000 5.129987 4.132185 4.305422 5.946736 1.448507 4.909579 2.677239 4.396095 4.320019 4.045866 4.526887 3.951199 3.996350 5.037628 5.201086 5.432523 3.993474 4.737858 2.392005 3.661529 7.134314 0.000000 5.808452 2.056421 4.063433 9.357926 6.561057 7.439664 5.757941 1.092673 2.150142 3.061280 4.340884 3.002620 2.162716 2.999546 4.800326 4.259057 6.263188 8.112137 6.604504 7.793594 9.960133 5.479463 0.000000 6.768747 3.381487 5.420363 9.858521 6.056438 8.109761 5.935518 2.139222 2.840329 4.040916 5.142814 4.293118 1.092547 3.097423 5.274017 4.414939 6.843391 8.545118 6.536233 7.884542 10.717982 4.672151 2.491926 0.000000 5.911926 2.719135 4.389001 8.318731 4.339200 6.775042 4.524328 2.159800 2.774640 3.451240 4.550072 3.432814 1.091818 3.488049 5.001625 4.562362 5.583472 7.030943 4.919108 6.247436 9.289472 2.970106 3.069968 1.776856 0.000000 6.978924 2.686145 4.813418 9.465963 5.753523 7.940312 5.891891 2.153825 3.474982 4.291982 5.611208 3.913208 1.091610 4.298490 6.143510 5.595394 6.807019 8.231817 6.285938 7.516212 10.372269 4.500050 2.489088 1.773841 1.782570 0.000000 5.709660 4.234690 5.662682 9.812571 6.785391 7.713167 5.833133 2.906180 2.159318 3.410647 3.921469 4.471280 3.242225 1.083147 3.419415 2.161026 6.390100 8.483885 6.842750 8.161478 10.412727 5.603271 3.082483 2.716131 3.619641 4.210029 0.000000 2.850773 5.668686 5.327561 7.291559 6.228709 5.085348 4.289186 5.330291 3.847892 3.381741 2.147203 4.746330 6.187728 3.406153 1.083084 2.151913 4.060347 6.159733 5.544884 6.426508 7.494821 5.867437 5.869953 6.293670 5.990178 7.205185 4.303661 0.000000 4.886750 5.678229 6.276143 9.289234 7.078758 7.104746 5.651303 4.740973 3.369989 3.849864 3.402526 5.298879 5.320407 2.147731 2.146828 1.083668 5.882864 8.037226 6.815887 7.978232 9.690125 6.233691 5.086108 5.006725 5.347438 6.379891 2.491505 2.458579 0.000000 5.532765 6.700134 5.383544 2.598717 2.617681 3.379770 3.376829 7.571828 7.307149 6.327369 6.241025 5.922180 7.667835 8.152515 7.201113 8.093338 3.746559 2.170284 2.169754 1.080061 4.040897 4.052756 8.567000 8.507279 6.798069 8.034329 9.005615 7.447537 8.918208 0.000000 4.755007 8.434934 6.410990 2.095884 6.226340 2.702487 4.967327 9.301552 8.539575 7.208634 6.421778 7.158664 10.042989 9.174977 7.230245 8.573603 3.966017 2.722856 4.965778 4.029863 1.090714 7.324818 10.079821 10.797990 9.447747 10.628589 10.235781 6.968365 9.265059 4.529394 0.000000 6.131796 9.142862 7.054061 2.019987 6.700650 3.761953 5.906617 10.182921 9.633629 8.299194 7.731724 7.968345 10.842240 10.429183 8.691165 9.987715 5.087698 3.254899 5.575148 4.356302 1.088077 7.953497 10.965452 11.697215 10.219437 11.286426 11.473955 8.554875 10.758072 4.495977 1.786716 0.000000 4.766440 7.741380 5.562479 2.095716 6.202504 2.699465 4.973827 8.814756 8.282196 6.909626 6.397009 6.526317 9.633756 9.138988 7.459288 8.756593 3.968875 2.719823 4.955669 4.019028 1.090705 7.255695 9.508519 10.498685 9.139735 10.074251 10.197900 7.416192 9.588642 4.507372 1.788509 1.786907 0.000000 4.827743 3.083654 3.423590 6.090499 2.091769 4.861716 2.666593 3.506621 3.639873 3.362369 4.116847 3.020428 3.254260 4.586046 4.957297 5.159433 3.872978 4.852764 2.672814 3.940195 7.181358 1.090329 4.566153 4.094653 2.360081 3.690661 5.173480 5.757091 6.068840 4.444087 7.431554 8.043828 7.137350 0.000000 6.217384 4.741108 5.173951 6.692935 2.023077 5.890308 3.737110 4.920516 5.053893 4.973202 5.550662 4.801878 4.201029 5.718356 6.150137 6.230377 5.049343 5.571282 3.250068 4.361648 7.962223 1.088000 5.966613 4.810726 3.131941 4.541713 6.128322 6.832565 6.968915 4.522128 8.206439 8.710583 8.125704 1.788452 0.000000 4.857649 4.390283 4.652219 6.268309 2.101067 4.996372 2.666828 4.361540 3.976323 3.809756 4.085466 4.117408 4.008472 4.424438 4.504265 4.665405 3.946997 5.005905 2.739736 4.073711 7.369697 1.090197 5.446491 4.481422 3.001431 4.727498 4.983545 5.108992 5.366168 4.591957 7.400117 8.243711 7.536221 1.787272 1.787270 0.000000 C15H14N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5868,-2.1597,.1373;2.4237,1.0457,1.8477;.3611,.2475,2.2154;-4.8635,.2882,.2;-1.0796,2.622,-1.2651;-2.804,-.778,.1521;-.8958,.3996,-.6561;3.5778,.7752,.9858;3.1009,-.349,.1142;1.7918,-.671,.4545;1.0933,-1.6712,-.2387;1.3883,.2034,1.571;3.9757,2.0392,.2462;3.7772,-1.0229,-.8964;1.7691,-2.3516,-1.2503;3.0974,-2.0354,-1.567;-1.5136,-.6596,-.1596;-3.5468,.313,-.0687;-1.654,1.4888,-.8237;-3.0183,1.5055,-.5587;-5.4421,-.9264,.7287;.3658,2.6555,-1.3536;4.3802,.4441,1.6495;4.8571,1.8312,-.365;3.1663,2.3759,-.4046;4.2234,2.8298,.957;4.7977,-.7671,-1.1541;1.2581,-3.1257,-1.8095;3.5916,-2.5826,-2.3612;-3.6253,2.3872,-.7022;-5.3227,-1.7491,.0225;-6.4973,-.6974,.8631;-4.9878,-1.1843,1.6861;.807,2.4332,-.3817;.6043,3.6737,-1.6539;.7267,1.9473,-2.0997; 0.4702755 0.1859693 0.1619121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 576 RedAO= T EigKep= 1.31D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 4.24D-07 NBFU= 574 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 593 593 593 593 593 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1388.98257236178 -1388.98257236 1 1.384432044172e+03 -7.218263445232e+03 2.466241215742e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245996771 LenY= 4245638569 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.7527 330.39 0.0572 0.000 83 84 0.69671 -1388.84466392 2 Singlet-A 4.6030 269.35 0.0150 0.000 81 84 -0.20654 81 85 -0.11357 82 84 0.51776 83 85 -0.33451 83 86 0.17798 3 Singlet-A 4.6832 264.74 0.1008 0.000 77 84 -0.10408 80 84 -0.10766 81 84 0.20261 82 84 0.40691 83 85 0.48892 4 Singlet-A 4.8720 254.49 0.1016 0.000 77 84 0.32475 78 84 0.14414 79 84 -0.10489 80 84 0.50002 83 85 0.22609 83 86 0.15089 5 Singlet-A 4.9312 251.43 0.1309 0.000 78 84 -0.22696 80 84 0.24621 81 84 0.53519 83 85 -0.24243 6 Singlet-A 5.0103 247.46 0.0731 0.000 77 84 -0.17314 79 84 0.10092 82 84 -0.12762 83 86 0.57054 83 87 -0.26764 7 Singlet-A 5.0454 245.74 0.0703 0.000 79 84 -0.21553 79 85 -0.12725 79 86 -0.10452 83 86 0.26655 83 87 0.56117 8 Singlet-A 5.1600 240.28 0.0142 0.000 77 84 0.47337 78 84 0.21500 79 84 0.26009 80 84 -0.28615 81 84 0.13395 83 86 0.11072 9 Singlet-A 5.2404 236.59 0.0329 0.000 77 84 -0.13225 79 84 0.58893 80 84 0.21630 83 87 0.22545 10 Singlet-A 5.3727 230.77 0.0810 0.000 77 84 -0.25142 78 84 0.46870 78 85 0.13364 80 86 -0.15584 81 84 0.22270 81 85 -0.24569 82 86 -0.13643 PT33977.300S 2022-06-27T23:16:26.000 -88.87318 -19.17838 -19.17367 -19.17279 -19.12671 -14.32422 -14.32136 -10.32005 -10.28970 -10.28873 -10.28646 -10.24815 -10.23263 -10.21768 -10.21669 -10.20697 -10.20609 -10.19565 -10.19453 -10.19273 -10.18178 -10.16642 -7.95948 -5.92348 -5.91926 -5.91352 -1.11930 -1.09668 -1.09156 -1.04122 -0.99987 -0.90086 -0.89299 -0.83028 -0.80590 -0.79066 -0.77322 -0.74020 -0.73604 -0.69889 -0.66835 -0.66059 -0.63631 -0.62634 -0.61981 -0.57214 -0.56125 -0.54528 -0.52881 -0.50808 -0.50225 -0.49557 -0.49097 -0.48716 -0.47897 -0.47436 -0.46601 -0.45634 -0.44864 -0.43705 -0.43095 -0.41949 -0.41295 -0.40882 -0.40362 -0.39246 -0.38784 -0.38090 -0.37163 -0.36974 -0.36435 -0.36262 -0.35847 -0.34661 -0.32330 -0.31643 -0.30362 -0.29299 -0.28778 -0.28312 -0.27566 -0.26668 -0.23745 -0.07237 -0.03992 -0.03140 -0.02211 0.00328 0.00960 0.01633 0.01964 0.02235 0.02595 0.03003 0.03315 0.03993 0.04171 0.04352 0.04416 0.04912 0.05766 0.06188 0.06513 0.06865 0.07004 0.07292 0.07823 0.08157 0.08371 0.09034 0.09367 0.09655 0.10044 0.10440 0.10680 0.11039 0.11093 0.11603 0.12514 0.12611 0.13047 0.13301 0.13734 0.14064 0.14226 0.14517 0.14818 0.14938 0.15576 0.15736 0.15889 0.16418 0.16671 0.16874 0.17179 0.17532 0.17694 0.17999 0.18471 0.18797 0.19047 0.19316 0.19415 0.19778 0.19999 0.20538 0.20967 0.21111 0.21475 0.21790 0.22261 0.22447 0.22657 0.22799 0.23320 0.23761 0.23999 0.24151 0.24724 0.24960 0.25119 0.25468 0.25657 0.25896 0.26309 0.26687 0.26909 0.26946 0.27335 0.27623 0.27895 0.28097 0.28774 0.29056 0.29404 0.29567 0.30031 0.30598 0.30754 0.30981 0.31525 0.31569 0.31694 0.32485 0.33051 0.33262 0.33844 0.34093 0.34378 0.34562 0.35147 0.35565 0.35766 0.36314 0.36395 0.37129 0.38004 0.38676 0.38861 0.39402 0.40037 0.40469 0.40945 0.41748 0.42121 0.42558 0.43335 0.43956 0.44736 0.45548 0.45624 0.46078 0.46743 0.47695 0.48728 0.49626 0.49886 0.50410 0.51008 0.52602 0.53452 0.54754 0.55469 0.55638 0.56558 0.57158 0.57526 0.58040 0.58873 0.59249 0.59604 0.60864 0.61326 0.62262 0.62878 0.63212 0.63368 0.64082 0.64782 0.65380 0.65456 0.66219 0.66548 0.67400 0.67969 0.68602 0.69435 0.70020 0.70411 0.71449 0.72312 0.72419 0.72679 0.73156 0.73270 0.74216 0.74478 0.75328 0.75916 0.76293 0.76678 0.77702 0.77888 0.78488 0.79341 0.80206 0.82445 0.83350 0.83531 0.85038 0.85845 0.86351 0.87202 0.88995 0.89458 0.90824 0.92046 0.92778 0.92821 0.93487 0.94781 0.95049 0.95757 0.96016 0.97013 0.97986 0.98595 0.99312 0.99923 1.00561 1.01072 1.01696 1.02661 1.03279 1.03812 1.04063 1.04960 1.05902 1.06533 1.07834 1.08327 1.08830 1.09762 1.10212 1.11565 1.13357 1.13440 1.14644 1.15130 1.16099 1.16788 1.17351 1.19463 1.20503 1.21261 1.22461 1.23041 1.24994 1.26161 1.26838 1.28477 1.29145 1.30718 1.31507 1.32352 1.33165 1.34428 1.34885 1.36961 1.38264 1.38893 1.39119 1.39968 1.40942 1.43654 1.45163 1.46471 1.47742 1.48543 1.49500 1.50317 1.52233 1.52976 1.53563 1.54160 1.54550 1.55401 1.56234 1.56884 1.57253 1.58626 1.58921 1.59925 1.60796 1.61456 1.63056 1.63798 1.64086 1.65282 1.65911 1.66553 1.67598 1.69283 1.69507 1.70711 1.70852 1.72033 1.72571 1.74024 1.74654 1.74816 1.75314 1.76330 1.77701 1.79734 1.80322 1.81378 1.82037 1.83837 1.85509 1.86719 1.88609 1.89022 1.90106 1.90475 1.92089 1.92301 1.93478 1.94113 1.95290 1.95680 1.95915 1.97435 1.98156 1.99634 2.00169 2.01355 2.02216 2.03325 2.04025 2.04339 2.06330 2.08663 2.10395 2.11286 2.11360 2.12437 2.13017 2.15174 2.16524 2.18048 2.19303 2.20019 2.22836 2.25142 2.27270 2.27519 2.29022 2.30325 2.34585 2.35871 2.36272 2.37530 2.38133 2.41236 2.43724 2.45225 2.46712 2.47514 2.50106 2.50162 2.52083 2.53154 2.53399 2.54455 2.54782 2.55706 2.58115 2.59093 2.60884 2.61466 2.62702 2.63382 2.66276 2.67193 2.68314 2.69992 2.70839 2.71603 2.73143 2.73685 2.74121 2.75048 2.75764 2.76264 2.77134 2.77731 2.78319 2.79733 2.80094 2.80960 2.81994 2.82864 2.83840 2.84844 2.85737 2.87002 2.87605 2.88142 2.89911 2.92520 2.93568 2.95464 2.96928 2.98969 2.99873 3.01494 3.04321 3.04653 3.06995 3.09127 3.09439 3.10358 3.12520 3.14285 3.17906 3.18392 3.19015 3.20141 3.21186 3.21928 3.23516 3.29744 3.32924 3.33845 3.34614 3.37077 3.38810 3.38988 3.41128 3.43581 3.46658 3.52981 3.54447 3.56407 3.61334 3.66762 3.69507 3.77609 3.78516 3.78741 3.79670 3.81305 3.82117 3.83473 3.88286 3.91382 3.93455 3.95724 3.97748 3.98968 4.02445 4.06862 4.07205 4.12619 4.13266 4.18077 4.20739 4.28494 4.31229 4.33864 4.40536 4.58787 4.83413 4.87253 5.00049 5.02588 5.07602 5.09773 5.21484 5.26288 5.35839 5.37919 5.39286 5.65659 5.74935 5.82306 5.90727 8.04136 17.39090 17.56152 17.60116 23.54632 23.71064 23.81879 23.86439 23.88988 23.92021 23.92909 23.92963 23.93584 23.95667 23.97704 24.05799 24.07838 24.10150 24.16908 35.62362 35.69123 49.91527 49.93744 49.97272 50.05346 189.22526 1-A. Mulliken charges: 1 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 S O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.064432 -0.091429 -0.377583 -0.229316 -0.226012 -0.058267 0.016922 -0.058919 0.300017 0.765281 0.075993 -0.065431 -0.582123 -0.686953 -0.189961 -0.214229 -0.594748 0.180326 0.274346 -0.279001 -0.265645 -0.214617 0.221892 0.181368 0.182719 0.181797 0.172517 0.189145 0.183353 0.175181 0.181065 0.184350 0.180992 0.182149 0.184317 0.184936 -0.00000 7.3340 -0.4060 -5.4972 9.1745 -90.7857 -129.7589 -143.0668 5.2360 -9.1376 0.7220 30.4181 -8.5551 -21.8630 5.2360 -9.1376 0.7220 44.9826 22.1114 -28.2855 20.6940 -21.8333 11.6263 4.5522 -13.4157 -20.3582 10.0598 -5099.9181 -2033.7512 -1047.0501 261.1263 -163.1294 27.0888 27.1419 -36.7635 -5.4512 -1323.5255 -1144.0603 -484.8483 19.9296 -51.7012 -23.2688 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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) GINC-DEPAZ22 APULGAR 2022-06-27T00:00:00.000 0 Electronic spectrum pyriftalid CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1388.9825724 RMSD=5.690e-09 PG=C01 [X(C15H14N2O4S1)] 0 0.4225453573 2.0797117606 0.6381831916 0 -2.4218208221 -1.5556369478 1.6164155055 0 -0.3990608017 -0.7539901465 2.1570328155 0 4.813360741 -0.1168063973 0.2115744641 0 1.1416328749 -2.2699691416 -1.7360388113 0 2.7043305354 0.8346800623 0.376005012 0 0.8524138183 -0.2371524979 -0.6740837166 0 -3.591132599 -1.1659142117 0.8234279249 0 -3.1728221483 0.1383546643 0.2110448809 0 -1.8796186305 0.4443904796 0.6198658539 0 -1.2333349845 1.6006064466 0.1571573858 0 -1.4296447345 -0.6249185845 1.5298268974 0 -3.9300450596 -2.2636247034 -0.1681848759 0 -3.8851569831 0.976314365 -0.6393413519 0 -1.9453944043 2.4452924841 -0.6929160483 0 -3.2580297878 2.1390047838 -1.0774719098 0 1.4199510156 0.7223061365 0.0381759015 0 3.4983990085 -0.1481000761 -0.0647141776 0 1.6619968445 -1.2287259719 -1.0623487007 0 3.0265408953 -1.2348345992 -0.7980701829 0 5.3343643339 0.9858111903 0.9876794254 0 -0.3007758793 -2.354021819 -1.8388274162 0 -4.4059897454 -1.0212099075 1.5368727282 0 -4.8229191048 -1.9744256188 -0.7274689128 0 -3.1077673482 -2.4161636877 -0.8700808553 0 -4.1361783511 -3.1971558278 0.3587308143 0 -4.8930265515 0.7315358377 -0.9515761718 0 -1.4748448367 3.3435641692 -1.0733926699 0 -3.7813736161 2.8165612182 -1.7418251615 0 3.6750676861 -2.0362147747 -1.1201491917 0 5.1722692912 1.9319167757 0.4697346371 0 6.3999429405 0.7848993017 1.0776170207 0 4.8718205523 1.0140221689 1.9750465075 0 -0.748423974 -2.3629319853 -0.8446694943 0 -0.4906576191 -3.29648039 -2.3481999859 0 -0.6986297701 -1.5228625683 -2.4214208422 Gaussian 16 27-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C15H14N2O4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4225,2.0797,.6382;-2.4218,-1.5556,1.6164;-.3991,-.754,2.157;4.8134,-.1168,.2116;1.1416,-2.27,-1.736;2.7043,.8347,.376;.8524,-.2372,-.6741;-3.5911,-1.1659,.8234;-3.1728,.1384,.211;-1.8796,.4444,.6199;-1.2333,1.6006,.1572;-1.4296,-.6249,1.5298;-3.93,-2.2636,-.1682;-3.8852,.9763,-.6393;-1.9454,2.4453,-.6929;-3.258,2.139,-1.0775;1.42,.7223,.0382;3.4984,-.1481,-.0647;1.662,-1.2287,-1.0623;3.0265,-1.2348,-.7981;5.3344,.9858,.9877;-.3008,-2.354,-1.8388;-4.406,-1.0212,1.5369;-4.8229,-1.9744,-.7275;-3.1078,-2.4162,-.8701;-4.1362,-3.1972,.3587;-4.893,.7315,-.9516;-1.4748,3.3436,-1.0734;-3.7814,2.8166,-1.7418;3.6751,-2.0362,-1.1201;5.1723,1.9319,.4697;6.3999,.7849,1.0776;4.8718,1.014,1.975;-.7484,-2.3629,-.8447;-.4907,-3.2965,-2.3482;-.6986,-1.5229,-2.4214; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyriftalid CONF10 water Redundant internal coordinates found in file. (old form). 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1124 A 992 A 992 1444 1124 83 83 1978.6346593809 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0389781389 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.718381 0.000000 3.318404 2.241977 0.000000 4.928077 7.509438 5.600013 0.000000 5.007369 4.944434 4.452857 4.680907 0.000000 2.612544 5.790480 3.914968 2.319563 4.067137 0.000000 2.697164 4.207779 3.138237 4.060539 2.311653 2.383507 0.000000 5.165076 1.465607 3.483892 8.491790 5.492620 6.620832 4.780193 0.000000 4.108282 2.325656 3.503841 7.990258 5.310902 5.920558 4.138476 1.500371 0.000000 2.823928 2.299392 2.447662 6.728864 4.695316 4.606993 3.098840 2.358771 1.390384 0.000000 1.789656 3.674752 3.199944 6.286096 4.919961 4.017430 2.901494 3.695506 2.429546 1.403074 0.000000 3.397155 1.363139 1.213322 6.400866 4.470295 4.533375 3.196150 2.337457 2.315262 1.474424 2.622160 0.000000 6.201600 2.441472 4.489263 9.011115 5.308495 7.342382 5.218662 1.517605 2.546901 3.486921 4.723386 3.438110 0.000000 4.626646 3.693314 4.792341 8.808132 6.083561 6.668758 4.890632 2.610611 1.390235 2.427083 2.838364 3.646749 3.274326 0.000000 2.740915 4.644075 4.555081 7.284451 5.731626 5.035534 3.876028 4.248361 2.765083 2.394020 1.393968 3.825282 5.136933 2.433813 0.000000 4.061234 4.648296 5.196647 8.479249 6.263369 6.274042 4.764934 3.827123 2.381205 2.766350 2.431784 4.216666 4.545498 1.391796 1.401680 0.000000 1.788121 4.736990 3.158767 3.499915 3.489844 1.332812 1.322865 5.412297 4.632974 3.361958 2.797409 3.487153 6.130320 5.354225 3.850809 5.013503 0.000000 3.862394 6.313189 4.526970 1.344038 3.584690 1.338146 2.716707 7.217077 6.683060 5.453693 5.049407 5.201493 7.724502 7.490755 6.062607 7.204572 2.255690 0.000000 3.920945 4.894917 3.851980 3.576358 1.344925 2.722676 1.337682 5.581708 5.183234 4.262887 4.227915 4.079486 5.756863 5.984317 5.162186 5.962256 2.253057 2.352743 0.000000 4.453070 5.968023 4.549571 2.337112 2.346096 2.401075 2.395323 6.813781 6.429313 5.375941 5.205644 5.064454 7.060400 7.258508 6.186642 7.138395 2.666616 1.393360 1.389914 0.000000 5.044277 8.186127 6.104626 1.445527 5.966384 2.704453 4.934063 9.182668 8.584496 7.243616 6.648490 6.974252 9.885552 9.361990 7.612449 8.912011 4.036536 2.400845 4.753217 3.666909 0.000000 5.129987 4.132185 4.305422 5.946736 1.448507 4.909579 2.677239 4.396095 4.320019 4.045866 4.526887 3.951199 3.996350 5.037628 5.201086 5.432523 3.993474 4.737858 2.392005 3.661529 7.134314 0.000000 5.808452 2.056421 4.063433 9.357926 6.561057 7.439664 5.757941 1.092673 2.150142 3.061280 4.340884 3.002620 2.162716 2.999546 4.800326 4.259057 6.263188 8.112137 6.604504 7.793594 9.960133 5.479463 0.000000 6.768747 3.381487 5.420363 9.858521 6.056438 8.109761 5.935518 2.139222 2.840329 4.040916 5.142814 4.293118 1.092547 3.097423 5.274017 4.414939 6.843391 8.545118 6.536233 7.884542 10.717982 4.672151 2.491926 0.000000 5.911926 2.719135 4.389001 8.318731 4.339200 6.775042 4.524328 2.159800 2.774640 3.451240 4.550072 3.432814 1.091818 3.488049 5.001625 4.562362 5.583472 7.030943 4.919108 6.247436 9.289472 2.970106 3.069968 1.776856 0.000000 6.978924 2.686145 4.813418 9.465963 5.753523 7.940312 5.891891 2.153825 3.474982 4.291982 5.611208 3.913208 1.091610 4.298490 6.143510 5.595394 6.807019 8.231817 6.285938 7.516212 10.372269 4.500050 2.489088 1.773841 1.782570 0.000000 5.709660 4.234690 5.662682 9.812571 6.785391 7.713167 5.833133 2.906180 2.159318 3.410647 3.921469 4.471280 3.242225 1.083147 3.419415 2.161026 6.390100 8.483885 6.842750 8.161478 10.412727 5.603271 3.082483 2.716131 3.619641 4.210029 0.000000 2.850773 5.668686 5.327561 7.291559 6.228709 5.085348 4.289186 5.330291 3.847892 3.381741 2.147203 4.746330 6.187728 3.406153 1.083084 2.151913 4.060347 6.159733 5.544884 6.426508 7.494821 5.867437 5.869953 6.293670 5.990178 7.205185 4.303661 0.000000 4.886750 5.678229 6.276143 9.289234 7.078758 7.104746 5.651303 4.740973 3.369989 3.849864 3.402526 5.298879 5.320407 2.147731 2.146828 1.083668 5.882864 8.037226 6.815887 7.978232 9.690125 6.233691 5.086108 5.006725 5.347438 6.379891 2.491505 2.458579 0.000000 5.532765 6.700134 5.383544 2.598717 2.617681 3.379770 3.376829 7.571828 7.307149 6.327369 6.241025 5.922180 7.667835 8.152515 7.201113 8.093338 3.746559 2.170284 2.169754 1.080061 4.040897 4.052756 8.567000 8.507279 6.798069 8.034329 9.005615 7.447537 8.918208 0.000000 4.755007 8.434934 6.410990 2.095884 6.226340 2.702487 4.967327 9.301552 8.539575 7.208634 6.421778 7.158664 10.042989 9.174977 7.230245 8.573603 3.966017 2.722856 4.965778 4.029863 1.090714 7.324818 10.079821 10.797990 9.447747 10.628589 10.235781 6.968365 9.265059 4.529394 0.000000 6.131796 9.142862 7.054061 2.019987 6.700650 3.761953 5.906617 10.182921 9.633629 8.299194 7.731724 7.968345 10.842240 10.429183 8.691165 9.987715 5.087698 3.254899 5.575148 4.356302 1.088077 7.953497 10.965452 11.697215 10.219437 11.286426 11.473955 8.554875 10.758072 4.495977 1.786716 0.000000 4.766440 7.741380 5.562479 2.095716 6.202504 2.699465 4.973827 8.814756 8.282196 6.909626 6.397009 6.526317 9.633756 9.138988 7.459288 8.756593 3.968875 2.719823 4.955669 4.019028 1.090705 7.255695 9.508519 10.498685 9.139735 10.074251 10.197900 7.416192 9.588642 4.507372 1.788509 1.786907 0.000000 4.827743 3.083654 3.423590 6.090499 2.091769 4.861716 2.666593 3.506621 3.639873 3.362369 4.116847 3.020428 3.254260 4.586046 4.957297 5.159433 3.872978 4.852764 2.672814 3.940195 7.181358 1.090329 4.566153 4.094653 2.360081 3.690661 5.173480 5.757091 6.068840 4.444087 7.431554 8.043828 7.137350 0.000000 6.217384 4.741108 5.173951 6.692935 2.023077 5.890308 3.737110 4.920516 5.053893 4.973202 5.550662 4.801878 4.201029 5.718356 6.150137 6.230377 5.049343 5.571282 3.250068 4.361648 7.962223 1.088000 5.966613 4.810726 3.131941 4.541713 6.128322 6.832565 6.968915 4.522128 8.206439 8.710583 8.125704 1.788452 0.000000 4.857649 4.390283 4.652219 6.268309 2.101067 4.996372 2.666828 4.361540 3.976323 3.809756 4.085466 4.117408 4.008472 4.424438 4.504265 4.665405 3.946997 5.005905 2.739736 4.073711 7.369697 1.090197 5.446491 4.481422 3.001431 4.727498 4.983545 5.108992 5.366168 4.591957 7.400117 8.243711 7.536221 1.787272 1.787270 0.000000 C15H14N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5868,-2.1597,.1373;2.4237,1.0457,1.8477;.3611,.2475,2.2154;-4.8635,.2882,.2;-1.0796,2.622,-1.2651;-2.804,-.778,.1521;-.8958,.3996,-.6561;3.5778,.7752,.9858;3.1009,-.349,.1142;1.7918,-.671,.4545;1.0933,-1.6712,-.2387;1.3883,.2034,1.571;3.9757,2.0392,.2462;3.7772,-1.0229,-.8964;1.7691,-2.3516,-1.2503;3.0974,-2.0354,-1.567;-1.5136,-.6596,-.1596;-3.5468,.313,-.0687;-1.654,1.4888,-.8237;-3.0183,1.5055,-.5587;-5.4421,-.9264,.7287;.3658,2.6555,-1.3536;4.3802,.4441,1.6495;4.8571,1.8312,-.365;3.1663,2.3759,-.4046;4.2234,2.8298,.957;4.7977,-.7671,-1.1541;1.2581,-3.1257,-1.8095;3.5916,-2.5826,-2.3612;-3.6253,2.3872,-.7022;-5.3227,-1.7491,.0225;-6.4973,-.6974,.8631;-4.9878,-1.1843,1.6861;.807,2.4332,-.3817;.6043,3.6737,-1.6539;.7267,1.9473,-2.0997; 0.4702755 0.1859693 0.1619121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 992 RedAO= T EigKep= 1.14D-06 NBF= 992 NBsUse= 988 1.00D-06 EigRej= 9.90D-07 NBFU= 988 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1112 1112 1112 1112 1112 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1388.98663091241 -1389.05981925472 -0.073188342309 -1389.05981345120 0.000005803515 -1389.06025119012 -0.000437738919 -1389.06030943315 -0.000058243028 -1389.06031398339 -0.000004550242 -1389.06031447870 -0.000000495312 -1389.06031451568 -0.000000036971 -1389.06031452421 -0.000000008534 -1389.06031452435 -0.000000000141 -1389.06031452451 -0.000000000156 -1389.06031452 11 1.384068045340e+03 -7.218446426497e+03 2.466710453676e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244168951 LenY= 4242904451 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT34419.400S 2022-06-27T23:40:25.000 -88.87139 -19.17730 -19.17272 -19.17183 -19.12468 -14.32143 -14.31841 -10.31625 -10.28621 -10.28517 -10.28258 -10.24602 -10.22999 -10.21554 -10.21452 -10.20478 -10.20413 -10.19391 -10.19269 -10.19104 -10.17878 -10.16482 -7.95648 -5.92013 -5.91630 -5.91130 -1.11489 -1.09286 -1.08785 -1.03696 -0.99500 -0.89656 -0.89010 -0.82658 -0.80315 -0.78808 -0.77061 -0.73748 -0.73315 -0.69645 -0.66594 -0.65810 -0.63336 -0.62344 -0.61721 -0.56989 -0.55814 -0.54303 -0.52670 -0.50602 -0.49994 -0.49380 -0.48961 -0.48549 -0.47700 -0.47339 -0.46351 -0.45418 -0.44694 -0.43540 -0.42938 -0.41762 -0.41148 -0.40781 -0.40252 -0.39111 -0.38665 -0.37994 -0.37030 -0.36835 -0.36339 -0.36151 -0.35732 -0.34490 -0.32151 -0.31526 -0.30228 -0.29166 -0.28644 -0.28168 -0.27465 -0.26584 -0.23616 -0.07186 -0.04008 -0.03103 -0.02045 0.00223 0.00818 0.01479 0.01841 0.02155 0.02521 0.02894 0.03198 0.03897 0.04034 0.04247 0.04303 0.04763 0.05634 0.06069 0.06301 0.06708 0.06851 0.07163 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0.49382 0.49891 0.50202 0.50820 0.51254 0.51385 0.51988 0.52349 0.52864 0.53613 0.54096 0.54190 0.55308 0.55407 0.55792 0.56028 0.57011 0.57097 0.57564 0.58040 0.58613 0.58773 0.59089 0.59806 0.59829 0.60356 0.60738 0.61124 0.61892 0.62011 0.62361 0.62832 0.63390 0.63841 0.64161 0.64789 0.65199 0.65868 0.66172 0.66552 0.66729 0.67371 0.67689 0.67947 0.68834 0.69191 0.69240 0.69711 0.70184 0.70395 0.71102 0.71409 0.71627 0.72198 0.72448 0.72798 0.73249 0.73297 0.73885 0.75147 0.75349 0.75755 0.76260 0.76646 0.77539 0.77749 0.78166 0.78469 0.79259 0.79727 0.79998 0.80556 0.81049 0.81802 0.81917 0.82449 0.82777 0.83606 0.83808 0.84632 0.85071 0.85638 0.86113 0.86394 0.86936 0.88057 0.88610 0.88796 0.89076 0.89626 0.90267 0.91152 0.91496 0.92312 0.92516 0.93313 0.93406 0.94597 0.94849 0.95222 0.96314 0.96753 0.97543 0.98196 0.98391 0.98880 0.99225 0.99587 1.00230 1.00795 1.01429 1.01447 1.02270 1.03000 1.03288 1.03972 1.04681 1.05270 1.05766 1.06604 1.06976 1.07817 1.08388 1.08777 1.09122 1.09529 1.10122 1.10345 1.11147 1.11493 1.12125 1.12898 1.13310 1.13636 1.14706 1.14963 1.15081 1.15732 1.16100 1.16513 1.17160 1.17742 1.18056 1.18460 1.18901 1.19082 1.19549 1.20024 1.21147 1.21462 1.21891 1.22295 1.22991 1.23172 1.23757 1.24049 1.24331 1.24598 1.25117 1.25514 1.25587 1.26360 1.27444 1.28011 1.28350 1.28645 1.29412 1.30075 1.30334 1.31496 1.31976 1.32621 1.32746 1.33512 1.34010 1.34862 1.35194 1.35617 1.36052 1.36586 1.37297 1.37835 1.38396 1.38831 1.39451 1.40389 1.40691 1.41186 1.41291 1.41917 1.42859 1.43261 1.43546 1.44489 1.44875 1.45989 1.46568 1.46619 1.47108 1.48180 1.48529 1.49237 1.50259 1.50358 1.50982 1.51680 1.52004 1.53079 1.53860 1.54474 1.55142 1.55396 1.55908 1.56458 1.57572 1.58059 1.59225 1.59626 1.60089 1.60683 1.61939 1.63216 1.63441 1.64794 1.65582 1.66838 1.67672 1.68289 1.69646 1.70200 1.70809 1.71732 1.73533 1.74530 1.74785 1.75283 1.76347 1.78044 1.79053 1.79898 1.81652 1.82084 1.82683 1.84325 1.84526 1.85387 1.86026 1.86506 1.88113 1.89215 1.89944 1.90709 1.91544 1.92250 1.92909 1.93895 1.94953 1.96070 1.96641 1.97032 1.98034 1.98678 1.99188 1.99805 2.00384 2.01070 2.01472 2.01816 2.03159 2.04012 2.04962 2.05237 2.06209 2.06962 2.07530 2.09265 2.09540 2.09759 2.10195 2.11213 2.11567 2.12012 2.13191 2.13827 2.15289 2.15803 2.16134 2.17073 2.17922 2.19065 2.20260 2.21029 2.21895 2.23109 2.23723 2.25675 2.26459 2.27808 2.28131 2.30010 2.31109 2.32163 2.33252 2.34021 2.34681 2.35925 2.38178 2.40056 2.40814 2.41732 2.42477 2.45138 2.45843 2.47738 2.49024 2.50109 2.51240 2.53562 2.55037 2.56828 2.58386 2.58889 2.60035 2.60975 2.63890 2.66075 2.66359 2.68854 2.70853 2.71305 2.72327 2.73709 2.75641 2.76942 2.77758 2.77948 2.78296 2.78722 2.80075 2.81966 2.82737 2.83835 2.84640 2.85592 2.85847 2.86320 2.87395 2.88115 2.88679 2.89063 2.89360 2.90402 2.91915 2.92156 2.92607 2.93067 2.93746 2.94502 2.94938 2.95793 2.96361 2.97840 2.98177 2.99273 2.99846 3.00288 3.01104 3.01835 3.02072 3.03179 3.04765 3.05279 3.05644 3.06470 3.06704 3.07491 3.08146 3.08858 3.09433 3.10384 3.11904 3.13245 3.13790 3.14509 3.15323 3.16525 3.16757 3.18123 3.18769 3.19850 3.21320 3.22582 3.23704 3.24147 3.25648 3.26582 3.26813 3.28893 3.29541 3.30170 3.30773 3.30850 3.31199 3.32252 3.32567 3.34101 3.34738 3.35350 3.35998 3.36714 3.36965 3.37482 3.38723 3.39032 3.39956 3.41751 3.42063 3.42727 3.43568 3.44305 3.45482 3.45971 3.47527 3.49005 3.49271 3.49663 3.51054 3.53377 3.54108 3.55269 3.55802 3.56063 3.56387 3.57165 3.57642 3.58276 3.59174 3.60131 3.61053 3.61521 3.62015 3.63832 3.64712 3.66748 3.67442 3.67831 3.68648 3.69572 3.70017 3.71594 3.73520 3.75264 3.75483 3.76296 3.77498 3.78801 3.79742 3.81090 3.81571 3.82138 3.83119 3.84449 3.84721 3.86658 3.87870 3.90667 3.93227 3.93711 3.95186 3.95665 3.97098 3.97603 3.99494 4.00632 4.02515 4.05576 4.06725 4.09759 4.10612 4.11821 4.12689 4.13410 4.14140 4.15662 4.18412 4.18600 4.20421 4.21439 4.22889 4.23845 4.24344 4.24531 4.25707 4.26952 4.27347 4.28225 4.29426 4.30173 4.30395 4.32317 4.32628 4.33844 4.34098 4.35266 4.35298 4.36247 4.36445 4.36927 4.37767 4.38791 4.39723 4.40692 4.41883 4.42402 4.44976 4.45807 4.46192 4.46729 4.48837 4.49256 4.50212 4.51569 4.52382 4.52674 4.53585 4.55053 4.55258 4.56879 4.58213 4.58424 4.60341 4.60609 4.61343 4.62213 4.62419 4.64318 4.65067 4.66442 4.67910 4.70223 4.71579 4.75235 4.75932 4.79884 4.80502 4.84761 4.88254 4.89798 4.91164 4.91525 4.93268 4.98233 4.99277 5.02756 5.04288 5.07016 5.08887 5.10691 5.11722 5.13785 5.18272 5.18875 5.21157 5.22096 5.23905 5.25451 5.26970 5.27571 5.31114 5.34368 5.35509 5.38047 5.39301 5.40872 5.42448 5.46311 5.47213 5.49654 5.51558 5.53507 5.53612 5.56102 5.57461 5.59204 5.60357 5.64339 5.66695 5.67694 5.68220 5.69284 5.71936 5.76248 5.77382 5.78358 5.79593 5.80736 5.81280 5.83518 5.85130 5.86508 5.88951 5.89986 5.91950 5.93741 5.94441 5.96786 5.97655 5.99761 6.02021 6.03170 6.10896 6.15744 6.27089 6.35422 6.35741 6.38257 6.39308 6.47281 6.54121 6.58718 6.60139 6.85545 6.91697 6.96413 7.05505 7.08839 7.09524 7.13234 7.14791 7.14966 7.18080 7.19056 7.20229 7.23757 7.24328 7.26927 7.27223 7.28312 7.30821 7.31910 7.32804 7.34211 7.34484 7.36069 7.38043 7.38867 7.40257 7.40776 7.41670 7.43159 7.44408 7.45775 7.46584 7.47710 7.49854 7.51742 7.54251 7.54375 7.57315 7.59177 7.62896 7.64022 7.68552 7.69138 7.69741 7.72031 7.78428 7.80978 7.84633 7.86788 7.88925 7.90511 7.92898 7.93498 7.94658 7.94758 7.95669 7.96684 7.97035 7.97548 8.01217 8.05225 8.10836 8.12400 8.13284 8.15253 8.20404 8.26175 8.28444 8.29961 8.35240 8.37418 8.40313 8.41918 8.45851 8.52506 8.54397 8.59560 8.66334 8.72041 8.91728 9.40663 10.39912 10.48319 10.56113 10.64311 10.69252 10.72892 11.02704 11.17077 11.31600 11.70696 14.40761 14.40855 14.41870 14.43548 14.44204 14.47922 14.48456 14.49977 14.52637 14.54319 14.55696 14.70205 14.73506 14.96405 14.98930 15.01705 15.07263 15.10765 15.11786 15.21811 17.63206 17.96794 18.05584 24.04561 24.30198 24.30679 24.34212 24.53493 24.57684 24.91354 24.99253 25.09474 25.13972 25.23272 25.38366 25.40270 25.59611 25.78444 36.30345 36.37872 50.24159 50.25827 50.26646 50.49305 189.74673 1-A. Mulliken charges: 1 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 S O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.584134 -0.770500 -0.803614 -0.686749 -0.728367 -0.920218 -0.845148 0.375357 0.164434 0.558977 0.568413 0.527108 -0.545965 -0.068956 -0.628591 -0.341142 0.730807 1.182358 1.282313 -0.679346 -0.103532 -0.118435 0.160560 0.176244 0.217693 0.162979 0.166952 0.163146 0.162139 0.162821 0.176618 0.160632 0.176555 0.205291 0.160088 0.183214 -0.00000 7.2122 -0.2344 -5.4018 9.0139 -90.4877 -129.0266 -142.4605 4.6206 -8.6541 0.5956 30.1706 -8.3683 -21.8023 4.6206 -8.6541 0.5956 40.6975 23.5317 -27.6142 20.0076 -19.2960 11.8065 4.4859 -12.4118 -20.0418 10.1527 -5088.8991 -2026.4598 -1043.1339 245.0708 -154.6343 23.2145 24.5273 -33.2464 -5.9264 -1322.2941 -1141.6419 -483.0362 20.9497 -48.3688 -23.0807 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ22 APULGAR 2022-06-27T00:00:00.000 0 Single Point pyriftalid CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1389.0603145 RMSD=8.379e-09 Dipole=-2.8470106,0.4002897,-2.0762615 Quadrupole=22.0802496,-6.2219322,-15.8583174,3.376232,7.1679624,2.0132032 PG=C01 [X(C15H14N2O4S1)] 0 0.4225453573 2.0797117606 0.6381831916 0 -2.4218208221 -1.5556369478 1.6164155055 0 -0.3990608017 -0.7539901465 2.1570328155 0 4.813360741 -0.1168063973 0.2115744641 0 1.1416328749 -2.2699691416 -1.7360388113 0 2.7043305354 0.8346800623 0.376005012 0 0.8524138183 -0.2371524979 -0.6740837166 0 -3.591132599 -1.1659142117 0.8234279249 0 -3.1728221483 0.1383546643 0.2110448809 0 -1.8796186305 0.4443904796 0.6198658539 0 -1.2333349845 1.6006064466 0.1571573858 0 -1.4296447345 -0.6249185845 1.5298268974 0 -3.9300450596 -2.2636247034 -0.1681848759 0 -3.8851569831 0.976314365 -0.6393413519 0 -1.9453944043 2.4452924841 -0.6929160483 0 -3.2580297878 2.1390047838 -1.0774719098 0 1.4199510156 0.7223061365 0.0381759015 0 3.4983990085 -0.1481000761 -0.0647141776 0 1.6619968445 -1.2287259719 -1.0623487007 0 3.0265408953 -1.2348345992 -0.7980701829 0 5.3343643339 0.9858111903 0.9876794254 0 -0.3007758793 -2.354021819 -1.8388274162 0 -4.4059897454 -1.0212099075 1.5368727282 0 -4.8229191048 -1.9744256188 -0.7274689128 0 -3.1077673482 -2.4161636877 -0.8700808553 0 -4.1361783511 -3.1971558278 0.3587308143 0 -4.8930265515 0.7315358377 -0.9515761718 0 -1.4748448367 3.3435641692 -1.0733926699 0 -3.7813736161 2.8165612182 -1.7418251615 0 3.6750676861 -2.0362147747 -1.1201491917 0 5.1722692912 1.9319167757 0.4697346371 0 6.3999429405 0.7848993017 1.0776170207 0 4.8718205523 1.0140221689 1.9750465075 0 -0.748423974 -2.3629319853 -0.8446694943 0 -0.4906576191 -3.29648039 -2.3481999859 0 -0.6986297701 -1.5228625683 -2.4214208422