Gaussian 16 GINC-CIBELES2-330 APULGAR Optimization ethametsulfuron-methyl CONF462 water EM64L-G16RevC.01 24-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 107 107 732 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C15H18N6O6S)] C1[X(C15H18N6O6S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 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 0 0 0 0 0 0 0 0 0 0 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2721,-.0045,-1.5442;2.3847,1.4576,-1.4483;2.7579,-.6828,-2.7504;2.8573,1.9089,2.236;1.0241,1.1079,1.1868;-5.4923,-.2889,.2434;.7586,-2.5956,-1.4012;.6226,-.2956,-1.3918;-1.2425,-1.6249,-.9195;-1.7146,.6455,-.6511;-3.3845,-1.0238,-.3403;-3.9353,1.2885,-.0395;-2.2715,2.8589,-.3542;3.0753,-.763,-.1243;3.0595,-.1649,1.151;3.8124,-1.921,-.3666;3.8192,-.7504,2.1684;4.5419,-2.5043,.6706;4.5496,-1.9162,1.9332;2.1997,1.0089,1.4976;.1056,-1.5678,-1.2467;-2.1429,-.6125,-.6275;-2.6515,1.5762,-.345;-4.221,-.0125,-.0585;-5.9313,-1.6761,.2529;2.076,3.0451,2.6852;-7.3995,-1.6643,.6191;-.9104,3.2974,-.637;3.8245,-2.3561,-1.3579;.0288,.4874,-1.0581;3.8178,-.295,3.1522;5.1086,-3.4095,.4814;5.1233,-2.3604,2.7397;-5.7628,-2.1087,-.7371;-5.3351,-2.2321,.9816;-2.9741,3.5414,-.1075;1.2224,2.7061,3.2758;2.7554,3.6379,3.2953;1.7284,3.6218,1.8252;-7.5521,-1.2208,1.6075;-7.9804,-1.0974,-.1144;-7.7752,-2.6916,.6389;-.8987,4.387,-.6279;-.581,2.9504,-1.6204;-.2085,2.9263,.1142;-1.6073,-2.5692,-.8558; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3303743/Gau-14866.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3303743/" oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfon #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=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 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=2,14=-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 ethametsulfuron-methyl CONF462 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 37 38 39 40 41 42 43 44 45 46 32 16 16 16 16 16 16 14 14 14 14 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 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 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 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 (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 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 4 4 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 25 25 25 26 26 26 27 27 27 28 28 28 2 3 8 14 20 26 20 24 25 21 21 30 21 22 46 22 23 22 24 23 24 23 28 36 15 16 17 20 18 29 19 31 19 32 33 27 34 35 37 38 39 40 41 42 43 44 45 1.4696 1.4667 1.6819 1.799 1.337 1.4503 1.22 1.3356 1.455 1.2275 1.3809 1.0378 1.3884 1.386 1.0142 1.3291 1.3556 1.3391 1.3424 1.3506 1.3321 1.3378 1.4578 1.0101 1.4087 1.3939 1.3983 1.4957 1.3958 1.0826 1.3957 1.0841 1.3928 1.0846 1.0849 1.5133 1.0934 1.0934 1.0919 1.0886 1.0922 1.094 1.094 1.094 1.0897 1.0936 1.093 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 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 2 2 3 3 8 20 24 1 1 21 21 21 22 22 22 23 23 23 28 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 4 4 5 7 7 8 9 9 10 10 10 12 6 6 11 6 6 6 27 27 34 4 4 4 37 37 38 25 25 25 40 40 41 13 13 13 43 43 44 1 1 1 1 1 1 4 6 8 8 8 9 9 9 10 11 12 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 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 3 8 14 8 14 14 26 25 21 30 30 22 46 46 23 24 24 28 36 36 15 16 16 17 20 20 18 29 29 19 31 31 19 32 32 18 33 33 5 15 15 8 9 9 10 11 11 12 13 13 11 12 12 27 34 35 34 35 35 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 119.2372 103.9733 109.4988 108.6192 107.8319 107.0593 115.6885 119.074 122.4277 117.3656 116.5541 130.5683 113.7248 115.6683 115.0292 113.0465 114.1186 123.7117 116.6545 119.5735 122.0358 116.6898 121.069 118.3466 123.3329 118.1843 119.6276 119.9349 120.4344 120.765 118.9295 120.295 120.0035 119.4859 120.5072 120.1682 119.5747 120.2571 124.0557 111.9349 123.9528 123.9836 120.783 115.2299 118.5766 115.0351 126.388 124.1806 117.4089 118.4099 118.996 113.7676 127.2364 106.668 108.9536 108.9451 111.8203 111.8174 108.5575 110.2049 105.3031 109.9506 110.7226 109.9411 110.6322 110.927 110.9146 109.2807 108.7626 108.4465 108.4403 108.0097 111.1156 111.348 108.7602 109.082 108.4739 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 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2 2 3 3 14 14 2 2 3 3 8 8 26 26 20 20 20 25 25 24 24 24 1 1 30 30 22 22 46 46 21 21 46 46 23 23 22 22 24 24 22 22 24 24 23 23 28 28 36 36 23 23 23 36 36 36 1 1 16 16 1 1 15 15 14 14 20 20 14 14 17 17 14 14 29 29 15 15 31 31 16 16 32 32 6 6 6 34 34 34 35 35 35 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 25 25 25 25 25 25 25 25 25 8 8 8 8 8 8 14 14 14 14 14 14 20 20 26 26 26 24 24 25 25 25 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 22 22 24 24 23 23 24 24 23 23 23 23 28 28 28 28 28 28 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 27 27 27 27 27 27 27 27 27 21 30 21 30 21 30 15 16 15 16 15 16 5 15 37 38 39 11 12 27 34 35 7 9 7 9 7 8 7 8 10 11 10 11 9 11 12 13 9 10 6 12 10 13 6 11 10 12 10 12 43 44 45 43 44 45 17 20 17 20 18 29 18 29 19 31 19 31 4 5 4 5 19 32 19 32 18 33 18 33 17 33 17 33 40 41 42 40 41 42 40 41 42 -170.9727 -13.2757 61.0789 -141.2242 -55.114 102.583 34.6024 -140.2394 165.7647 -9.077 -77.5214 107.6369 0.8388 -176.5148 58.2966 177.743 -63.0498 -0.2097 179.8193 -179.7436 -58.8754 59.3964 -10.5979 170.084 -168.4635 12.2184 175.899 -4.7592 -1.7055 177.6363 0.3015 -179.5034 177.8683 -1.9366 -179.5311 0.2493 -0.2972 179.9867 179.735 -0.0521 179.9026 -0.1308 0.145 179.8586 -179.9464 0.0855 -1.7283 178.5387 -178.886 1.3809 177.1052 57.8915 -63.1489 -5.8155 -125.0292 113.9304 -173.6873 10.6379 0.9316 -174.7432 175.2552 -4.0979 0.3602 -178.993 -1.478 179.695 174.4226 -4.4044 -137.8997 44.7436 46.419 -130.9378 -1.1273 179.5396 178.2226 -1.1105 0.738 -179.2996 179.5491 -0.4886 0.5885 -179.3736 179.9147 -0.0474 -60.4765 60.5069 -179.9924 -179.495 -58.5115 60.9891 58.5299 179.5134 -60.986 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|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 760 A 732 A 1166 760 2972.0610439511 46 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= 732 RedAO= T EigKep= 1.36D-06 NBF= 732 NBsUse= 730 1.00D-06 EigRej= 9.34D-07 NBFU= 730 Berny optimization. local minimum Step number 22 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00295 0.00377 0.00590 0.00873 0.00934 0.00975 0.01081 0.01409 0.01535 0.01775 0.01806 0.01942 0.02026 0.02131 0.02145 0.02158 0.02163 0.02169 0.02174 0.02433 0.02503 0.02517 0.02532 0.02570 0.02884 0.03267 0.03984 0.04347 0.04827 0.05451 0.05542 0.05667 0.05689 0.05911 0.06188 0.07359 0.07689 0.09195 0.10226 0.10707 0.10857 0.11181 0.12242 0.13505 0.14520 0.15722 0.15888 0.15928 0.15979 0.15996 0.15999 0.16000 0.16000 0.16001 0.16004 0.16014 0.16019 0.16031 0.16069 0.16102 0.16297 0.20009 0.21925 0.22001 0.22512 0.22606 0.22680 0.23042 0.23797 0.24137 0.24742 0.24856 0.25001 0.25017 0.25024 0.25080 0.25193 0.25485 0.25740 0.26389 0.27979 0.29987 0.30974 0.32428 0.33476 0.34347 0.34356 0.34362 0.34399 0.34421 0.34482 0.34596 0.34652 0.34801 0.34860 0.34986 0.35427 0.35473 0.35608 0.35836 0.36570 0.37528 0.38006 0.38678 0.40089 0.41519 0.42326 0.43923 0.45280 0.45648 0.45967 0.46379 0.46585 0.47726 0.47913 0.49013 0.50851 0.52239 0.55288 0.56566 0.57432 0.57747 0.58292 0.59146 0.62312 0.67681 0.85176 0.88510 0.90833 0.92843 0.99318 -6.22266599e-09 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 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.77110 2.76240 3.18058 3.39877 2.51695 2.74909 2.29482 2.52088 2.75882 2.31359 2.60735 1.96150 2.61900 2.62094 1.91617 2.50267 2.55710 2.52668 2.53050 2.54936 2.51174 2.52446 2.75826 1.90765 2.65304 2.62912 2.63525 2.82967 2.63341 2.04316 2.63482 2.04659 2.62894 2.04639 2.04713 2.85609 2.06193 2.06192 2.06005 2.05370 2.05987 2.06493 2.06492 2.06561 2.05664 2.06393 2.06060 2.07969 1.80611 1.90553 1.89801 1.88990 1.87431 2.02869 2.08742 2.14354 2.03822 2.02437 2.27587 1.98542 2.01874 2.01147 1.97677 1.99794 2.15791 2.04129 2.08391 2.11429 2.04682 2.11848 2.06631 2.15303 2.06137 2.08279 2.09735 2.10300 2.10417 2.07832 2.10054 2.09480 2.08500 2.10332 2.09951 2.08611 2.09757 2.17119 1.95654 2.15450 2.15907 2.10726 2.01680 2.07064 2.00883 2.20371 2.16106 2.05007 2.07205 2.07927 1.98910 2.21481 1.86421 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0.00010 -0.00007 0.00001 0.00020 -0.00011 0.00006 -0.00001 0.00001 0.00005 -0.00014 -0.00005 -0.00006 -0.00009 0.00009 0.00001 0.00019 0.00008 0.00009 0.00009 -0.00002 -0.00002 -0.00001 0.00008 0.00010 0.00002 0.00003 -0.00006 -0.00004 -0.00000 0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00009 0.00005 0.00010 0.00007 -0.00002 -0.00001 -0.00004 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00004 -0.00002 0.00000 0.00000 -0.00000 0.00002 -0.00004 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00005 0.00002 0.00003 0.00005 -0.00000 0.00007 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00003 0.00002 -0.00003 -0.00003 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00027 0.00005 -0.00032 -0.00000 -0.00030 0.00002 -0.00011 -0.00011 -0.00009 -0.00008 -0.00010 -0.00009 0.00009 0.00009 -0.00008 -0.00008 -0.00008 0.00003 0.00002 -0.00000 -0.00001 0.00001 0.00018 0.00010 -0.00012 -0.00020 0.00002 0.00010 -0.00015 -0.00007 -0.00003 -0.00000 0.00014 0.00017 0.00002 -0.00001 0.00002 0.00012 -0.00004 -0.00000 0.00000 0.00001 -0.00001 -0.00011 0.00001 -0.00001 0.00007 0.00016 -0.00007 0.00003 0.00029 0.00028 0.00029 0.00043 0.00042 0.00043 0.00003 0.00007 0.00002 0.00006 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00005 -0.00006 0.00013 0.00013 0.00017 0.00016 -0.00002 -0.00000 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00000 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00004 0.00001 0.00001 0.00001 2.77108 2.76238 3.18054 3.39875 2.51695 2.74909 2.29482 2.52091 2.75878 2.31357 2.60734 1.96147 2.61903 2.62093 1.91617 2.50266 2.55708 2.52668 2.53050 2.54938 2.51173 2.52445 2.75826 1.90765 2.65304 2.62914 2.63526 2.82967 2.63340 2.04316 2.63480 2.04659 2.62896 2.04639 2.04713 2.85610 2.06194 2.06193 2.06005 2.05370 2.05986 2.06493 2.06492 2.06561 2.05664 2.06393 2.06059 2.07972 1.80612 1.90552 1.89803 1.88990 1.87426 2.02871 2.08745 2.14359 2.03822 2.02444 2.27588 1.98542 2.01874 2.01148 1.97678 1.99794 2.15790 2.04130 2.08391 2.11431 2.04681 2.11848 2.06631 2.15303 2.06137 2.08278 2.09735 2.10301 2.10417 2.07830 2.10057 2.09480 2.08500 2.10331 2.09951 2.08612 2.09756 2.17121 1.95653 2.15448 2.15909 2.10727 2.01678 2.07063 2.00885 2.20370 2.16106 2.05007 2.07206 2.07928 1.98909 2.21480 1.86423 1.89576 1.89561 1.95162 1.95137 1.90343 1.91679 1.83498 1.91567 1.93401 1.92638 1.93403 1.93757 1.93763 1.90330 1.90138 1.89138 1.89144 1.88325 1.94070 1.93773 1.89969 1.90237 1.89940 -2.94255 -0.22935 1.11314 -2.45685 -0.92828 1.78491 0.61078 -2.44106 2.90001 -0.15183 -1.33644 1.89491 0.00434 -3.09139 1.05678 3.13823 -1.06405 -0.00824 3.13768 -3.13730 -1.02955 1.03851 -0.23566 2.91668 -2.95196 0.20037 3.03907 -0.11292 -0.01227 3.11892 0.07761 -3.06046 3.12756 -0.01052 -3.10266 0.03498 -0.03379 3.10817 3.12521 -0.01255 3.13192 -0.01461 0.01110 -3.13087 -3.13137 0.01494 0.00008 -3.14117 3.12840 -0.01284 -3.11774 1.08335 -1.03412 0.03742 -2.04467 2.12105 -3.03580 0.18292 0.01234 -3.05213 3.06099 -0.07022 0.00938 -3.12183 -0.02391 3.13611 3.04466 -0.07851 -2.21494 0.97200 1.00358 -2.09267 -0.01975 3.13402 3.11142 -0.01800 0.01391 -3.12955 3.13684 -0.00662 0.00834 -3.13138 3.13763 -0.00208 -1.05849 1.05928 -3.14115 -3.13022 -1.01244 1.07032 1.01291 3.13068 -1.06975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.000915 0.000235 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.471645e-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 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 4 4 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 25 25 25 26 26 26 27 27 27 28 28 28 2 3 8 14 20 26 20 24 25 21 21 30 21 22 46 22 23 22 24 23 24 23 28 36 15 16 17 20 18 29 19 31 19 32 33 27 34 35 37 38 39 40 41 42 43 44 45 1.4664 1.4618 1.6831 1.7986 1.3319 1.4548 1.2144 1.334 1.4599 1.2243 1.3798 1.038 1.3859 1.3869 1.014 1.3244 1.3532 1.3371 1.3391 1.3491 1.3292 1.3359 1.4596 1.0095 1.4039 1.3913 1.3945 1.4974 1.3935 1.0812 1.3943 1.083 1.3912 1.0829 1.0833 1.5114 1.0911 1.0911 1.0901 1.0868 1.09 1.0927 1.0927 1.0931 1.0883 1.0922 1.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 2 2 3 3 8 20 24 1 1 21 21 21 22 22 22 23 23 23 28 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 4 4 5 7 7 8 9 9 10 10 10 12 6 6 11 6 6 6 27 27 34 4 4 4 37 37 38 25 25 25 40 40 41 13 13 13 43 43 44 1 1 1 1 1 1 4 6 8 8 8 9 9 9 10 11 12 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 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 3 8 14 8 14 14 26 25 21 30 30 22 46 46 23 24 24 28 36 36 15 16 16 17 20 20 18 29 29 19 31 31 19 32 32 18 33 33 5 15 15 8 9 9 10 11 11 12 13 13 11 12 12 27 34 35 34 35 35 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 119.1575 103.4824 109.1787 108.748 108.2836 107.3901 116.2352 119.6003 122.8158 116.7813 115.9878 130.3979 113.7559 115.665 115.2489 113.2608 114.4734 123.6391 116.9574 119.3992 121.14 117.2742 121.38 118.3907 123.3596 118.1079 119.3349 120.1693 120.4931 120.5602 119.079 120.3523 120.0232 119.4614 120.5116 120.2928 119.5255 120.1816 124.4 112.1013 123.4436 123.7059 120.7371 115.5541 118.6389 115.0974 126.2633 123.8197 117.4604 118.7198 119.1335 113.967 126.899 106.8113 108.6176 108.6092 111.8208 111.8067 109.059 109.8241 105.1366 109.7594 110.8107 110.3734 110.8116 111.0145 111.018 109.0518 108.9409 108.368 108.3714 107.902 111.1938 111.0241 108.8441 108.9974 108.8277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2 2 3 3 14 14 2 2 3 3 8 8 26 26 20 20 20 25 25 24 24 24 1 1 30 30 22 22 46 46 21 21 46 46 23 23 22 22 24 24 22 22 24 24 23 23 28 28 36 36 23 23 23 36 36 36 1 1 16 16 1 1 15 15 14 14 20 20 14 14 17 17 14 14 29 29 15 15 31 31 16 16 32 32 6 6 6 34 34 34 35 35 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 25 25 25 25 25 25 25 25 8 8 8 8 8 8 14 14 14 14 14 14 20 20 26 26 26 24 24 25 25 25 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 22 22 24 24 23 23 24 24 23 23 23 23 28 28 28 28 28 28 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 27 27 27 27 27 27 27 27 21 30 21 30 21 30 15 16 15 16 15 16 5 15 37 38 39 11 12 27 34 35 7 9 7 9 7 8 7 8 10 11 10 11 9 11 12 13 9 10 6 12 10 13 6 11 10 12 10 12 43 44 45 43 44 45 17 20 17 20 18 29 18 29 19 31 19 31 4 5 4 5 19 32 19 32 18 33 18 33 17 33 17 33 40 41 42 40 41 42 40 41 -168.5799 -13.1434 63.7968 -140.7668 -53.1697 102.2668 35.0015 -139.8564 166.1634 -8.6945 -76.5664 108.5757 0.2434 -177.1287 60.5537 179.8123 -60.9611 -0.4739 179.7746 -179.7541 -58.9887 59.502 -13.5124 167.1079 -169.128 11.4923 174.1245 -6.4758 -0.6947 178.7049 4.4488 -175.3513 179.1878 -0.6124 -177.7704 2.0052 -1.9372 178.0782 179.0637 -0.7188 179.446 -0.838 0.6366 -179.3789 -179.4149 0.8565 0.0006 -179.9848 179.2482 -0.7372 -178.6499 62.0551 -59.2672 2.1199 -117.1751 121.5026 -173.9401 10.4768 0.7058 -174.8773 175.3823 -4.0231 0.5376 -178.8679 -1.369 179.6873 174.4489 -4.4947 -126.9142 55.6844 57.491 -119.9104 -1.1306 179.5661 178.2728 -1.0305 0.7975 -179.3091 179.7276 -0.3789 0.4765 -179.4163 179.7723 -0.1205 -60.6465 60.6927 -179.9737 -179.346 -58.0067 61.3268 58.0348 179.374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0533442539 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.469576 0.000000 1.466661 2.533027 0.000000 4.277061 3.741776 5.620594 0.000000 3.202080 2.986179 4.659882 2.258972 0.000000 7.972650 8.243794 8.785492 8.860969 6.730893 0.000000 3.004189 4.367532 3.078386 6.158291 4.526002 6.862983 0.000000 1.681920 2.486402 2.560300 4.797394 2.963207 6.329826 2.304024 0.000000 3.920282 4.789419 4.499248 6.265239 4.128243 4.604195 2.275694 2.338537 0.000000 4.136910 4.254345 5.116144 5.552802 3.330491 3.993061 4.145431 2.626223 2.334504 0.000000 5.872428 6.377195 6.607127 7.361867 5.129468 2.307335 4.556508 4.206272 2.298921 2.381507 0.000000 6.516795 6.477386 7.485652 7.190448 5.111994 2.234382 6.242952 5.011333 4.063767 2.391495 2.395951 0.000000 5.500870 4.984085 6.601556 5.823755 4.037517 4.543031 6.326908 4.404968 4.634988 2.301582 4.039021 2.309403 0.000000 1.798986 2.675986 2.646393 3.571814 3.070313 8.588591 3.218033 2.800086 4.474168 5.020384 6.468607 7.305117 6.462121 0.000000 2.812349 3.137454 3.947123 2.349174 2.400815 8.600708 4.209049 3.524349 4.992521 5.166784 6.669756 7.242699 6.310907 1.408692 0.000000 2.726127 3.823987 2.885693 4.727973 4.400198 9.466428 3.294057 3.723856 5.093597 6.100407 7.252593 8.392543 7.736956 1.393860 2.440058 0.000000 4.090572 4.473599 5.032421 2.828704 3.497037 9.519604 5.051130 4.806234 5.993344 6.365585 7.632864 8.316521 7.515757 2.410413 1.398281 2.792241 0.000000 4.038079 4.983937 4.266585 4.976374 5.068461 10.284772 4.314400 4.948990 6.063071 7.128245 8.126581 9.314147 8.731331 2.411411 2.810913 1.395847 2.416958 0.000000 4.575314 5.244376 5.164051 4.193657 4.704398 10.312311 5.094243 5.394721 6.463023 7.244368 8.301465 9.282011 8.634851 2.781516 2.428902 2.415114 1.395666 1.392836 0.000000 3.206960 2.985562 4.606408 1.336989 1.220040 7.900964 4.844881 3.540904 4.962708 4.480056 6.220362 6.330872 5.181051 2.556767 1.495687 3.828874 2.483513 4.302592 3.777296 0.000000 2.688215 3.793224 3.174805 5.638175 3.731677 5.932329 1.227518 1.380874 1.388366 2.926865 3.646637 5.093619 5.103201 3.275165 4.054968 3.826189 5.110989 4.922850 5.475652 4.307736 0.000000 4.549960 5.045612 5.341304 6.289541 4.034977 3.475935 3.598637 2.886612 1.386000 1.329124 1.339111 2.678174 3.484491 5.244490 5.516090 6.102850 6.586476 7.067526 7.283228 5.099318 2.520214 0.000000 5.308407 5.157071 6.336522 6.092571 4.009492 3.448878 5.490826 3.914062 3.544408 1.355640 2.701287 1.350631 1.337824 6.190077 6.155048 7.349334 7.321222 8.332311 8.321247 5.220320 4.277799 2.264720 0.000000 6.660956 6.908594 7.510089 7.684991 5.506134 1.335577 5.768245 5.031786 3.494722 2.658256 1.342351 1.332135 3.483199 7.335100 7.381842 8.262731 8.375480 9.139467 9.193197 6.685134 4.748713 2.236634 2.251490 0.000000 8.562680 9.048204 9.247093 9.696565 7.549831 1.455023 6.952451 6.896685 4.833411 4.897694 2.695102 3.585826 5.859029 9.060564 9.160977 9.766385 9.979843 10.514179 10.617412 8.652852 6.221247 4.032162 4.657400 2.406138 0.000000 5.217889 4.438595 6.626342 1.450270 2.665425 8.623079 7.088912 5.467668 6.768730 5.590851 7.451572 6.829765 5.307847 4.836754 3.691235 6.082020 4.208554 6.398066 5.594553 2.360476 6.373549 6.492361 5.804252 7.518607 9.608440 0.000000 10.048652 10.476247 10.746666 10.981041 8.886183 2.381216 8.456047 8.382825 6.346491 6.266329 4.177472 4.599265 6.906698 10.539735 10.579269 11.258055 11.361961 11.971038 12.023768 10.003152 7.734135 5.503876 5.828658 3.645596 1.513276 10.781086 0.000000 4.674797 3.860124 5.810743 4.937372 3.444201 5.884829 6.172331 3.978683 4.941640 2.771211 4.988176 3.680113 1.457762 5.712732 5.562707 7.043348 6.828157 8.068257 7.974890 4.412080 5.007429 4.099592 2.465696 4.717059 7.123013 4.474283 8.264707 0.000000 2.823948 4.077448 2.424202 5.660518 5.130017 9.676847 3.075548 3.807726 5.138226 6.339638 7.401373 8.673922 8.084856 2.149610 3.417743 1.082582 3.874610 2.156685 3.398563 4.702867 3.803225 6.259657 7.643843 8.480088 9.911240 6.969722 11.417807 7.409515 0.000000 2.347492 2.577604 3.417781 4.568654 2.532896 5.725328 3.186743 1.037839 2.469262 1.797241 3.801212 4.170590 3.378011 3.422944 3.806636 4.538027 5.129289 5.683906 5.929828 3.393644 2.065250 2.472097 2.979654 4.394322 6.474698 4.974523 7.913437 2.992609 4.752131 0.000000 4.952704 5.127329 6.009510 2.572761 3.692668 9.753992 5.948535 5.554944 6.629781 6.779180 8.037504 8.532651 7.702051 3.392041 2.144052 3.876318 1.084082 3.400475 2.156296 2.656349 5.895042 7.065153 7.588439 8.660940 10.264420 3.795875 11.581013 7.044111 4.958676 5.718025 0.000000 4.872625 5.901839 4.837875 6.035897 6.130879 11.053283 4.809259 5.773130 6.744147 8.017586 8.859989 10.204694 9.718879 3.391915 3.895497 2.148277 3.402828 1.084600 2.156414 5.386708 5.604357 7.850897 9.260666 9.943519 11.177485 7.464290 12.630048 9.080824 2.478171 6.584850 4.301054 0.000000 5.659593 6.294135 6.208894 4.859592 5.589671 11.100222 6.021025 6.448944 7.379280 8.203055 9.146324 10.153722 9.565384 3.866354 3.406479 3.400126 2.149274 2.153986 1.084855 4.630640 6.457369 8.196964 9.244494 10.032936 11.351495 6.205601 12.720162 8.934135 4.298429 6.963306 2.477997 2.490069 0.000000 8.345024 8.922272 8.870727 9.964256 7.753074 2.084758 6.573248 6.670056 4.549806 4.897055 2.644067 3.920124 6.083790 8.960924 9.229073 9.584188 10.104528 10.407961 10.654260 8.838307 5.915244 3.918509 4.838607 2.689175 1.093441 9.986032 2.171565 7.265149 9.610614 6.354946 10.497852 11.016583 11.430634 0.000000 8.319380 8.894628 9.045767 9.264788 7.185900 2.084649 6.553171 6.699089 4.553303 4.904547 2.648114 3.923870 6.089981 8.609060 8.647016 9.251544 9.349054 9.885670 9.935419 8.218535 5.916742 3.924638 4.844008 2.692543 1.093439 9.256101 2.171527 7.264570 9.454513 6.350405 9.604164 10.521797 10.605944 1.775456 0.000000 6.493043 5.903913 7.595004 6.493212 4.856169 4.597383 7.298614 5.413723 5.508967 3.204348 4.589473 2.450335 1.010066 7.424459 7.191892 8.715499 8.351482 9.677046 9.516037 5.979782 6.073368 4.268032 2.005596 3.766614 6.008094 5.792108 6.871074 2.144461 9.086491 4.387228 8.454197 10.676655 10.416604 6.332221 6.331981 0.000000 5.628604 5.022578 7.082185 2.095097 2.637678 7.953193 7.085052 5.581841 6.514142 5.319074 6.943425 6.293104 5.040590 5.198911 4.016465 6.433102 4.462832 6.704761 5.851338 2.645273 6.321945 6.129734 5.421649 6.938265 8.917215 1.091917 10.024739 4.495401 7.339439 5.013033 3.969647 7.766038 6.416717 9.385042 8.523495 5.454813 0.000000 6.076227 5.233731 7.430900 2.030224 3.720720 9.631132 8.056107 6.479995 7.838663 6.671509 8.523270 7.836218 6.260610 5.582461 4.376218 6.739985 4.653861 6.914207 5.993494 3.232913 7.399378 7.579356 6.836457 8.558261 10.627921 1.088642 11.764211 5.386725 7.663037 6.025974 4.076370 7.944842 6.472671 11.038264 10.259916 6.664468 1.794062 0.000000 4.979784 3.978684 6.365966 2.092191 2.687615 8.362701 7.071553 5.188304 6.624796 5.181183 7.239619 6.403076 4.618560 4.984115 4.070024 6.314213 4.858525 6.839414 6.216119 2.675172 6.245207 6.239525 5.298889 7.221657 9.445133 1.092244 10.616778 3.623660 7.089480 4.585525 4.633360 7.916466 6.938943 9.773560 9.212654 5.084786 1.788516 1.793352 0.000000 10.388861 10.735583 11.206165 10.887856 8.896701 2.640461 8.944910 8.756622 6.808866 6.531554 4.604564 4.700047 6.955340 10.777305 10.673751 11.555911 11.394834 12.197978 12.126042 10.004118 8.179683 5.884328 5.970848 3.915598 2.160891 10.585830 1.093993 8.340581 11.811460 8.215461 11.511686 12.897787 12.776830 3.080130 2.515856 6.824853 9.756850 11.519565 10.470264 0.000000 10.409320 10.758452 11.064952 11.489917 9.361523 2.640526 8.959463 8.734264 6.806357 6.525850 4.602101 4.696933 6.949940 11.060765 11.151227 11.824210 12.023401 12.625548 12.722587 10.520026 8.178432 5.880113 5.966449 3.913227 2.160734 11.230755 1.093989 8.341097 11.936823 8.218881 12.268386 13.305032 13.470302 2.515600 3.079991 6.825151 10.519147 12.219128 10.967898 1.778634 0.000000 10.627073 11.171210 11.245850 11.694611 9.600176 3.337779 8.774813 8.965905 6.800179 7.037826 4.797783 5.571877 7.879344 11.046902 11.137130 11.656589 11.854804 12.318549 12.416763 10.673793 8.180738 6.135903 6.740439 4.505105 2.140146 11.581982 1.094027 9.199016 11.775097 8.595792 12.101975 12.904745 13.072641 2.506550 2.506486 7.903038 10.818716 12.570257 11.471016 1.775143 1.775070 0.000000 5.493562 4.476089 6.601446 5.333934 4.212258 6.612483 7.218214 4.982531 6.028868 3.829528 5.961426 4.378157 2.072404 6.524508 6.288972 7.877392 7.514716 8.875616 8.716300 5.052687 6.070570 5.152029 3.324667 5.542371 7.928692 4.650404 8.968502 1.089723 8.265078 4.031472 7.645678 9.904749 9.650586 8.115794 8.129285 2.300651 4.750121 5.413423 3.674920 8.984044 8.971857 9.949760 0.000000 4.108206 3.324669 5.062140 5.270512 3.721748 6.171546 5.709734 3.469539 4.675746 2.745373 5.029131 4.063590 2.114134 5.421789 5.535150 6.678581 6.885637 7.825982 7.914184 4.606884 4.585319 4.014921 2.793267 4.946512 7.317044 5.060296 8.532465 1.093570 6.901896 2.598924 7.256690 8.788450 8.930508 7.295613 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10.275490 6.340580 6.344049 0.000000 5.611892 4.939526 7.055480 2.092927 2.677310 7.788578 7.141698 5.612269 6.540546 5.311767 6.862081 6.134081 4.907481 5.216455 4.033476 6.453913 4.473649 6.723168 5.865262 2.664226 6.363196 6.104454 5.317912 6.805421 8.784296 1.090131 9.854332 4.472922 7.359840 5.031500 3.974824 7.784034 6.428288 9.280694 8.404463 5.281553 0.000000 5.861426 4.912417 7.189344 2.030529 3.728702 9.360246 7.973893 6.309909 7.711963 6.469351 8.312006 7.530822 5.914941 5.501823 4.376769 6.681420 4.754120 6.927081 6.080095 3.232788 7.278388 7.394898 6.549406 8.298075 10.404287 1.086774 11.515339 5.091234 7.564693 5.830172 4.270161 7.958969 6.610250 10.824788 10.070446 6.289650 1.792006 0.000000 4.807888 3.772092 6.182096 2.092050 2.679001 7.937550 6.894000 4.970080 6.361110 4.857536 6.869883 5.970214 4.196986 4.919293 4.064799 6.262700 4.911205 6.833389 6.256302 2.666055 6.027172 5.912064 4.895297 6.811618 9.050873 1.090036 10.199260 3.303241 7.010166 4.327028 4.736974 7.909362 7.007092 9.394408 8.838475 4.651203 1.789953 1.791937 0.000000 10.353090 10.665333 11.238985 10.613025 8.566971 2.646456 8.932129 8.754531 6.815013 6.537157 4.611870 4.703831 6.958414 10.650650 10.438395 11.460727 11.093034 12.033279 11.863051 9.719651 8.173603 5.891523 5.976999 3.920781 2.159342 10.294385 1.092717 8.349435 11.793227 8.204585 11.135395 12.758558 12.470974 3.076280 2.510389 6.835178 9.560909 11.264031 10.046061 0.000000 10.420423 10.738626 11.151899 11.231461 9.088893 2.646882 8.972141 8.756152 6.816864 6.523352 4.611947 4.700861 6.953929 10.986153 10.967569 11.788053 11.782795 12.525665 12.525667 10.277090 8.191980 5.886309 5.969473 3.918884 2.159379 10.941200 1.092707 8.341991 11.979601 8.223361 11.955773 13.234605 13.235345 2.510479 3.076179 6.832482 10.340553 11.944137 10.539289 1.778533 0.000000 10.620544 11.132576 11.315793 11.452077 9.295068 3.339815 8.779441 8.978090 6.810937 7.039445 4.807916 5.572704 7.881186 10.952565 10.935405 11.599554 11.592969 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1.773464 0.000000 3.992242 3.141454 5.263115 3.682132 2.549550 6.166911 5.668743 3.497137 4.679298 2.770098 5.026734 4.059135 2.112219 4.813011 4.513110 6.181537 5.738902 7.115243 6.926680 3.295639 4.572414 4.021518 2.797922 4.945429 7.325867 3.297473 8.534047 1.090420 6.661423 2.571087 5.921112 8.154723 7.861858 7.505995 7.308025 2.872348 3.551527 4.193886 2.413868 8.570080 8.740101 9.420074 1.773724 1.774984 0.000000 4.700375 5.680348 5.159338 6.922635 4.815558 4.633931 2.423351 3.229673 1.013995 3.219717 2.411606 4.571542 5.485257 5.042293 5.538299 5.485067 6.381650 6.319376 6.727972 5.612767 2.020195 2.042058 4.302347 3.740140 4.563334 7.476811 6.055885 5.902621 5.507011 3.465282 7.002235 6.904374 7.563119 4.201396 4.182453 6.303517 7.297125 8.540855 7.265387 6.581358 6.593582 6.359512 6.985566 5.742091 5.658192 0.000000 C15H18N6O6S 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 0 0 0 0 0 0 0 0 0 0 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2826,-.4298,1.5204;-2.368,1.0028,1.8216;-2.7828,-1.3943,2.4984;-2.8036,2.5067,-1.3235;-.9329,1.3106,-.9415;5.3565,-.1214,-.6648;-.7744,-2.8843,.6455;-.6338,-.6872,1.3013;1.2109,-1.8104,.4017;1.691,.4361,.8026;3.3012,-1.0271,-.1475;3.8378,1.2738,.1919;2.2157,2.6562,1.0832;-3.0908,-.7517,-.0538;-3.0343,.1797,-1.1028;-3.862,-1.9057,-.1503;-3.7859,-.0684,-2.2509;-4.585,-2.148,-1.3167;-4.5502,-1.2293,-2.3608;-2.1359,1.3776,-1.0928;-.1229,-1.856,.7755;2.0963,-.7437,.3581;2.5927,1.4382,.6846;4.119,.0323,-.1908;5.7976,-1.4379,-1.1158;-2.0066,3.7214,-1.3981;7.2268,-1.2839,-1.5825;.8968,2.9551,1.6322;-3.9056,-2.6008,.6766;-.0385,.1567,1.1974;-3.7546,.6453,-3.0649;-5.1804,-3.049,-1.3968;-5.1188,-1.4106,-3.2649;5.7162,-2.1371,-.2821;5.141,-1.7676,-1.9226;2.8982,3.3957,1.0028;-1.2854,3.641,-2.2116;-2.7203,4.5177,-1.5921;-1.4931,3.8839,-.4504;7.2946,-.5729,-2.4094;7.8705,-.9431,-.7679;7.595,-2.2526,-1.9301;.8578,4.0212,1.8475;.7193,2.4018,2.557;.1106,2.7083,.918;1.5636,-2.689,.0385; 0.2722312 0.0998069 0.0910483 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= 739 736 738 739 739 MxSgAt= 46 MxSgA2= 46. 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= 732 RedAO= T EigKep= 1.27D-06 NBF= 732 NBsUse= 730 1.00D-06 EigRej= 9.58D-07 NBFU= 730 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= 740 740 740 740 740 MxSgAt= 46 MxSgA2= 46. 1 2.50960938e-01 1.58789074e+00 -3.08185325e+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 37 38 39 40 41 42 43 44 45 46 16 8 8 8 8 8 8 7 7 7 7 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 1 1 1 1 0.001762020 0.001903882 -0.001895099 -0.000091316 -0.004499493 -0.001527394 -0.001815387 0.003221822 0.003241238 -0.002572450 -0.001930101 -0.002378670 0.008705650 -0.000899739 0.003228285 0.002828244 0.000365490 -0.000677045 -0.003130407 0.004627522 0.000668845 0.000781763 -0.002691649 -0.001337377 0.001614053 -0.000992059 -0.000048749 -0.004298553 -0.002600951 0.000871851 0.000344250 0.004375127 0.000261540 0.002014082 -0.004498661 -0.000756890 -0.001641887 -0.002037288 0.000422195 0.002383791 -0.001777613 0.002811301 0.000266672 -0.000705744 -0.000449012 -0.000089426 0.000770654 0.000379672 -0.000455245 -0.000097268 -0.001083521 -0.000469622 0.000782614 0.000326518 -0.000484010 0.000242099 -0.000934428 -0.005305787 0.000553710 -0.000565047 0.000121758 -0.001280995 -0.000255529 0.000295521 0.002702668 -0.000122840 0.001231200 0.001727335 -0.000365999 -0.000006399 0.001126831 0.000107059 -0.001666778 -0.003545888 0.000138828 -0.001084881 0.003009538 0.001091356 -0.000074003 0.000217028 0.000039501 0.002406912 0.000475440 -0.000522539 0.000215713 0.000215423 0.001153451 0.000159185 -0.000431406 0.000011032 0.000003264 -0.000615405 -0.000979478 -0.000641011 0.000978775 0.000114445 -0.000626605 0.000454779 -0.000836580 -0.000500759 0.001084968 0.000948520 -0.000839361 0.001191968 -0.000446006 0.000647129 -0.000005615 -0.000200073 0.001177516 -0.000049835 -0.000338455 -0.000618755 -0.000675408 -0.000631855 0.000646093 -0.000777766 0.000712605 0.000115500 -0.000496125 -0.000610176 0.000370897 -0.000570133 0.000410959 0.000334551 0.000661257 -0.000037324 -0.000139191 -0.000910324 0.000020392 -0.000768790 0.000558923 0.000886967 -0.001095305 0.000672632 -0.000809384 -0.000009836 0.000168980 -0.000037089 0.008705650 0.001726329 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1760.98756292249 -1760.98756372766 -0.000000805167 -1760.98756372274 0.000000004921 -1760.98756373799 -0.000000015254 -1760.98756373798 0.000000000018 -1760.98756373847 -0.000000000497 -1760.98756373821 0.000000000260 -1760.98756373807 0.000000000147 -1760.98756374 8 1.755131303164e+03 -1.010430174202e+04 3.602316047058e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829979651 LenY= 2829401291 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) PT268099.900S 2022-03-24T08:45:18.000 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 37 38 39 40 41 42 43 44 45 46 S O O O O O O N N N N 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 H H H H 0.459743 -0.293807 -0.204341 -0.063434 -0.250821 -0.155070 -0.366362 -0.474588 -0.469369 -0.382609 -0.192269 -0.381877 -0.368170 0.087713 0.657917 0.004784 -0.141075 -0.399380 -0.360150 -0.626463 0.334427 0.289115 0.154948 0.123057 0.020952 -0.214814 -0.555496 -0.277029 0.204684 0.510143 0.189904 0.185843 0.186513 0.184825 0.184959 0.371242 0.194030 0.186705 0.191877 0.157738 0.157747 0.171584 0.179495 0.178616 0.192579 0.415984 -0.00000 -89.10200 -19.18880 -19.17425 -19.14873 -19.14836 -19.13513 -19.12649 -14.37819 -14.37294 -14.34960 -14.32566 -14.32259 -14.31758 -10.34622 -10.32992 -10.31726 -10.31298 -10.29898 -10.23940 -10.22680 -10.22596 -10.22245 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0.44709 0.45610 0.46273 0.46952 0.47204 0.47464 0.47882 0.48749 0.49508 0.50377 0.50986 0.51183 0.51457 0.52091 0.52675 0.53345 0.53576 0.53797 0.54632 0.55021 0.55077 0.55542 0.56197 0.56675 0.57041 0.57867 0.58552 0.58987 0.60192 0.60289 0.60707 0.61301 0.61608 0.61909 0.62738 0.63009 0.64439 0.64660 0.65439 0.65643 0.66504 0.67035 0.67714 0.68159 0.68360 0.68838 0.69523 0.69729 0.70276 0.70832 0.70957 0.71451 0.71586 0.72737 0.72957 0.73598 0.74045 0.74297 0.74973 0.75262 0.75484 0.76639 0.76928 0.77281 0.77973 0.78144 0.79785 0.80318 0.80954 0.81070 0.82051 0.83415 0.84094 0.84718 0.84809 0.85616 0.86118 0.86470 0.86939 0.87956 0.88400 0.88784 0.89860 0.90219 0.90593 0.91151 0.91724 0.92246 0.92645 0.93663 0.94645 0.94928 0.95681 0.96311 0.96741 0.97277 0.98656 0.98902 0.99729 1.00330 1.00836 1.01805 1.02215 1.02400 1.02717 1.03445 1.03954 1.04800 1.05874 1.06116 1.06707 1.06893 1.08229 1.08668 1.09311 1.10175 1.11024 1.11507 1.12569 1.12992 1.13874 1.14314 1.16304 1.16509 1.17200 1.17980 1.18690 1.18897 1.20349 1.20635 1.21366 1.22504 1.22881 1.24000 1.24362 1.24422 1.24998 1.25839 1.26515 1.26835 1.27823 1.28303 1.29187 1.29887 1.30987 1.31951 1.32685 1.33377 1.34162 1.34760 1.35532 1.37061 1.37769 1.38720 1.39457 1.40651 1.41611 1.42997 1.44471 1.45340 1.46330 1.47466 1.48130 1.48232 1.49190 1.50116 1.50696 1.51302 1.52282 1.52797 1.53281 1.54015 1.55646 1.55800 1.56315 1.56884 1.57352 1.57587 1.58528 1.58791 1.59985 1.61200 1.61802 1.62351 1.63671 1.65338 1.65606 1.66448 1.66613 1.66902 1.67221 1.67856 1.68267 1.69296 1.70013 1.70221 1.70960 1.71428 1.73316 1.73754 1.74200 1.74475 1.74795 1.75500 1.77181 1.77781 1.78452 1.78641 1.80235 1.80650 1.81145 1.82293 1.82785 1.83210 1.84184 1.85075 1.86212 1.87347 1.88231 1.88803 1.89609 1.90468 1.92211 1.92896 1.93720 1.95055 1.95227 1.96482 1.96810 1.97332 1.98688 1.98821 1.99301 2.00191 2.02312 2.03134 2.06250 2.06538 2.07000 2.07957 2.08547 2.09560 2.10654 2.11958 2.12678 2.12955 2.13561 2.15094 2.15423 2.17682 2.19374 2.19599 2.19748 2.21963 2.24062 2.25210 2.26036 2.26981 2.27369 2.28835 2.31686 2.32612 2.33726 2.36076 2.37591 2.38004 2.40045 2.40787 2.42365 2.43512 2.45021 2.46456 2.46984 2.48183 2.49170 2.49950 2.50895 2.51515 2.53252 2.53437 2.54641 2.55466 2.55725 2.56108 2.57240 2.57612 2.57972 2.59336 2.59752 2.61234 2.62108 2.62354 2.63655 2.65565 2.66001 2.66978 2.67140 2.67897 2.70041 2.70331 2.71931 2.72497 2.73527 2.74525 2.75235 2.75945 2.76606 2.77002 2.77482 2.78386 2.79436 2.79928 2.80416 2.81204 2.81954 2.82211 2.82699 2.82935 2.83301 2.83965 2.84449 2.85436 2.85980 2.86297 2.87149 2.88713 2.89079 2.89632 2.89933 2.91625 2.91819 2.92287 2.93576 2.93977 2.95174 2.96146 2.96235 2.97333 2.98273 3.00629 3.02246 3.03459 3.04546 3.04807 3.05734 3.08287 3.08906 3.09564 3.11544 3.12019 3.14962 3.17772 3.20733 3.21258 3.22324 3.22878 3.24264 3.27596 3.29218 3.30256 3.33292 3.34266 3.35638 3.37590 3.39052 3.40295 3.41057 3.47319 3.49912 3.52784 3.53318 3.54476 3.54994 3.57313 3.57719 3.60075 3.60908 3.65724 3.66728 3.69846 3.74348 3.75183 3.76030 3.78436 3.79238 3.80749 3.81908 3.82270 3.84152 3.85559 3.87425 3.89058 3.92378 3.94527 3.95522 3.96585 3.97814 3.98781 4.00745 4.02588 4.05789 4.07555 4.10439 4.13863 4.16029 4.25004 4.28072 4.36710 4.38367 4.47110 4.51821 4.68038 4.75723 4.81138 4.82738 4.86561 4.98146 5.01219 5.02353 5.05483 5.08350 5.08693 5.09290 5.13216 5.14457 5.16110 5.18555 5.23077 5.25709 5.29378 5.32301 5.34862 5.36313 5.39810 5.61222 5.80432 5.85793 5.91079 8.20397 17.38166 17.42575 17.58109 23.56396 23.80580 23.84104 23.85113 23.87006 23.88736 23.89723 23.92166 23.93979 23.94736 23.96656 23.98016 24.05046 24.07228 24.16962 35.50835 35.56131 35.62230 35.68767 35.72593 35.76052 49.87613 49.89634 49.92486 49.96828 50.00190 50.02006 189.31995 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 37 38 39 40 41 42 43 44 45 46 S O O O O O O N N N N 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 H H H H 0.383942 -0.279534 -0.178391 -0.028910 -0.205742 -0.158044 -0.364486 -0.468856 -0.448504 -0.362930 -0.202530 -0.384114 -0.374035 0.089662 0.814019 -0.035936 -0.194543 -0.368301 -0.325562 -0.800235 0.337829 0.260219 0.127035 0.142979 0.022514 -0.203752 -0.551099 -0.260897 0.202686 0.495440 0.188689 0.184766 0.185959 0.185775 0.185714 0.372644 0.195347 0.185629 0.191921 0.157906 0.157906 0.171779 0.180260 0.180160 0.184126 0.411493 -0.00000 4.48465524e-01 1.51556708e+00 -2.96910191e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1399 3.8522 -7.5467 8.5494 -153.7071 -147.7544 -168.9595 -10.0863 27.6421 10.6602 3.0999 9.0526 -12.1525 -10.0863 27.6421 10.6602 -18.0279 148.2107 -63.2412 16.4475 -135.0515 -129.2995 11.1671 25.7194 -23.7984 9.4540 -10667.9253 -2703.3331 -1886.2251 -276.3214 160.2136 -62.9747 36.7237 196.3992 20.2777 -2129.7101 -2053.6685 -800.4545 205.7335 124.9895 -37.2042 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1760.9875637 2.784E-9 6.122E-6 0.4768914,9.9075721,-10.3844635,0.6942668,22.3809007,-1.738657 C01 [X(C15H18N6O6S1)] -0.5799868 0.4924446 3.276392 -0.000006988 0.000016156 -0.000029051 0.000001305 -0.000021992 0.000000040 -0.000007375 -0.000000835 0.000017555 0.000007181 -0.000000687 -0.000003742 -0.000000960 -0.000003943 -0.000002574 -0.000008341 -0.000000988 0.000004286 -0.000003361 -0.000000083 0.000002935 0.000004027 -0.000010208 0.000021268 -0.000008117 0.000001058 0.000008622 -0.000003720 0.000001387 0.000003372 -0.000001885 0.000002221 0.000001563 -0.000005978 -0.000002389 -0.000002719 -0.000006536 -0.000002479 -0.000008112 -0.000001493 -0.000007730 0.000004821 0.000001752 0.000001563 0.000002072 -0.000003667 -0.000004184 -0.000003654 0.000002523 -0.000009060 0.000000569 -0.000002125 -0.000005160 -0.000002338 -0.000003734 -0.000000147 0.000003484 -0.000005129 -0.000000342 0.000001728 0.000010369 0.000002296 -0.000011307 0.000001301 0.000001337 -0.000006565 0.000016527 0.000001898 0.000010010 0.000006523 0.000009215 -0.000003152 0.000002962 0.000012050 0.000000536 0.000001351 0.000000587 -0.000002319 -0.000002176 0.000008673 0.000003032 0.000008437 0.000000660 -0.000002955 -0.000001987 -0.000005999 -0.000000981 0.000006918 -0.000001592 -0.000009542 -0.000000676 0.000000823 0.000000559 -0.000003150 -0.000006291 0.000001769 -0.000000798 -0.000003242 0.000000639 -0.000003651 0.000003279 0.000002104 -0.000002879 0.000004001 0.000003542 0.000004567 0.000003337 -0.000000272 0.000002636 0.000000154 -0.000001375 0.000004260 -0.000000586 -0.000002670 0.000004545 0.000000006 -0.000000745 -0.000001356 0.000006865 0.000002255 -0.000001451 0.000006527 0.000001657 -0.000002661 0.000005509 0.000002615 0.000003867 0.000000225 -0.000002338 0.000001511 -0.000000585 -0.000002063 0.000001273 -0.000002281 -0.000002676 -0.000003645 0.000000979 0.000000117 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3248,.04,-1.5222;2.4182,1.4928,-1.346;2.8695,-.5668,-2.7354;2.714,1.9086,2.13;.8652,.917,1.3084;-5.4017,-.2854,.3275;.7886,-2.5494,-1.541;.669,-.2565,-1.4656;-1.2088,-1.5888,-1.0496;-1.6788,.673,-.7311;-3.3233,-1,-.3662;-3.8525,1.2942,.0255;-2.1984,2.8718,-.3091;3.066,-.7764,-.1013;2.9616,-.2282,1.187;3.8361,-1.9087,-.3466;3.6642,-.838,2.2259;4.5095,-2.5185,.7102;4.427,-1.9811,1.9907;2.0605,.9194,1.5231;.1399,-1.5266,-1.3625;-2.0988,-.5827,-.7042;-2.588,1.5943,-.3367;-4.1457,-.0014,-.0207;-5.8573,-1.6724,.3154;1.9104,3.0442,2.5557;-7.3057,-1.6605,.747;-.8582,3.3165,-.6785;3.9174,-2.3037,-1.3498;.0669,.5162,-1.1223;3.5958,-.4214,3.2232;5.1038,-3.4041,.5228;4.957,-2.4477,2.8123;-5.7381,-2.0694,-.6939;-5.2348,-2.2493,1.0011;-2.8862,3.554,-.025;1.1554,2.7157,3.2701;2.6125,3.7292,3.0234;1.4374,3.5063,1.6892;-7.4111,-1.2501,1.7542;-7.9151,-1.0705,.058;-7.6852,-2.6855,.7512;-.8136,4.3951,-.54;-.6395,3.0857,-1.7234;-.1025,2.8462,-.0486;-1.5738,-2.5336,-1.0011; Gaussian 16 GINC-CIBELES2-330 APULGAR Optimization ethametsulfuron-methyl CONF462 water EM64L-G16RevC.01 132 C1[X(C15H18N6O6S)] 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 0 0 0 0 0 0 0 0 0 0 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3248,.04,-1.5222;2.4182,1.4928,-1.346;2.8695,-.5668,-2.7354;2.714,1.9086,2.13;.8652,.917,1.3084;-5.4017,-.2854,.3275;.7886,-2.5494,-1.541;.669,-.2565,-1.4656;-1.2088,-1.5888,-1.0496;-1.6788,.673,-.7311;-3.3233,-1,-.3662;-3.8525,1.2942,.0255;-2.1984,2.8718,-.3091;3.066,-.7764,-.1013;2.9616,-.2282,1.187;3.8361,-1.9087,-.3466;3.6642,-.838,2.2259;4.5095,-2.5185,.7102;4.427,-1.9811,1.9907;2.0605,.9194,1.5231;.1399,-1.5266,-1.3625;-2.0988,-.5827,-.7042;-2.588,1.5943,-.3367;-4.1457,-.0014,-.0207;-5.8573,-1.6724,.3154;1.9104,3.0442,2.5557;-7.3057,-1.6605,.747;-.8582,3.3165,-.6785;3.9174,-2.3037,-1.3498;.0669,.5162,-1.1223;3.5958,-.4214,3.2232;5.1038,-3.4041,.5228;4.957,-2.4477,2.8123;-5.7381,-2.0694,-.6939;-5.2348,-2.2493,1.001;-2.8862,3.554,-.025;1.1554,2.7157,3.2701;2.6125,3.7292,3.0234;1.4374,3.5063,1.6892;-7.4111,-1.2501,1.7542;-7.9151,-1.0705,.058;-7.6852,-2.6855,.7512;-.8136,4.3951,-.54;-.6395,3.0857,-1.7234;-.1025,2.8462,-.0486;-1.5738,-2.5337,-1.0011; Optimization ethametsulfuron-methyl CONF462 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 37 38 39 40 41 42 43 44 45 46 32 16 16 16 16 16 16 14 14 14 14 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 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 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 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 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 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/2_grupo/sulfonylurea/ethametsulfuron-methyl/water/CONF462/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 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 4 4 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 25 25 25 26 26 26 27 27 27 28 28 28 2 3 8 14 20 26 20 24 25 21 21 30 21 22 46 22 23 22 24 23 24 23 28 36 15 16 17 20 18 29 19 31 19 32 33 27 34 35 37 38 39 40 41 42 43 44 45 1.4664 1.4618 1.6831 1.7986 1.3319 1.4548 1.2144 1.334 1.4599 1.2243 1.3798 1.038 1.3859 1.3869 1.014 1.3244 1.3532 1.3371 1.3391 1.3491 1.3292 1.3359 1.4596 1.0095 1.4039 1.3913 1.3945 1.4974 1.3935 1.0812 1.3943 1.083 1.3912 1.0829 1.0833 1.5114 1.0911 1.0911 1.0901 1.0868 1.09 1.0927 1.0927 1.0931 1.0883 1.0922 1.0904 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 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 2 2 3 3 8 20 24 1 1 21 21 21 22 22 22 23 23 23 28 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 4 4 5 7 7 8 9 9 10 10 10 12 6 6 11 6 6 6 27 27 34 4 4 4 37 37 38 25 25 25 40 40 41 13 13 13 43 43 44 1 1 1 1 1 1 4 6 8 8 8 9 9 9 10 11 12 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 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 3 8 14 8 14 14 26 25 21 30 30 22 46 46 23 24 24 28 36 36 15 16 16 17 20 20 18 29 29 19 31 31 19 32 32 18 33 33 5 15 15 8 9 9 10 11 11 12 13 13 11 12 12 27 34 35 34 35 35 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 119.1575 103.4824 109.1787 108.748 108.2836 107.3901 116.2352 119.6003 122.8158 116.7813 115.9878 130.3979 113.7559 115.665 115.2489 113.2608 114.4734 123.6391 116.9574 119.3992 121.14 117.2742 121.38 118.3907 123.3596 118.1079 119.3349 120.1693 120.4931 120.5602 119.079 120.3523 120.0232 119.4614 120.5116 120.2928 119.5255 120.1816 124.4 112.1013 123.4436 123.7059 120.7371 115.5541 118.6389 115.0974 126.2633 123.8197 117.4604 118.7198 119.1335 113.967 126.899 106.8113 108.6176 108.6092 111.8208 111.8067 109.059 109.8241 105.1366 109.7594 110.8107 110.3734 110.8116 111.0145 111.018 109.0518 108.9409 108.368 108.3714 107.902 111.1938 111.0241 108.8441 108.9974 108.8277 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 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2 2 3 3 14 14 2 2 3 3 8 8 26 26 20 20 20 25 25 24 24 24 1 1 30 30 22 22 46 46 21 21 46 46 23 23 22 22 24 24 22 22 24 24 23 23 28 28 36 36 23 23 23 36 36 36 1 1 16 16 1 1 15 15 14 14 20 20 14 14 17 17 14 14 29 29 15 15 31 31 16 16 32 32 6 6 6 34 34 34 35 35 35 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 25 25 25 25 25 25 25 25 25 8 8 8 8 8 8 14 14 14 14 14 14 20 20 26 26 26 24 24 25 25 25 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 22 22 24 24 23 23 24 24 23 23 23 23 28 28 28 28 28 28 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 27 27 27 27 27 27 27 27 27 21 30 21 30 21 30 15 16 15 16 15 16 5 15 37 38 39 11 12 27 34 35 7 9 7 9 7 8 7 8 10 11 10 11 9 11 12 13 9 10 6 12 10 13 6 11 10 12 10 12 43 44 45 43 44 45 17 20 17 20 18 29 18 29 19 31 19 31 4 5 4 5 19 32 19 32 18 33 18 33 17 33 17 33 40 41 42 40 41 42 40 41 42 -168.5799 -13.1434 63.7968 -140.7668 -53.1697 102.2668 35.0015 -139.8564 166.1634 -8.6945 -76.5664 108.5757 0.2434 -177.1287 60.5537 179.8123 -60.9611 -0.4739 179.7746 -179.7541 -58.9887 59.502 -13.5124 167.1079 -169.128 11.4923 174.1245 -6.4758 -0.6947 178.7049 4.4488 -175.3513 179.1878 -0.6124 -177.7704 2.0052 -1.9372 178.0782 179.0637 -0.7188 179.446 -0.838 0.6366 -179.3789 -179.4149 0.8565 0.0006 -179.9848 179.2482 -0.7372 -178.6499 62.0551 -59.2672 2.1199 -117.1751 121.5026 -173.9401 10.4768 0.7058 -174.8773 175.3823 -4.0231 0.5376 -178.8679 -1.369 179.6873 174.4489 -4.4947 -126.9142 55.6844 57.491 -119.9104 -1.1306 179.5661 178.2728 -1.0305 0.7975 -179.3091 179.7276 -0.3789 0.4765 -179.4163 179.7723 -0.1205 -60.6465 60.6927 -179.9737 -179.346 -58.0067 61.3268 58.0348 179.374 -61.2924 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|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. 0.00080 0.00283 0.00285 0.00312 0.00354 0.00398 0.00450 0.00557 0.00668 0.00737 0.00854 0.01172 0.01190 0.01516 0.01583 0.01705 0.01814 0.01876 0.02081 0.02172 0.02193 0.02467 0.02544 0.02621 0.02770 0.02817 0.03475 0.04304 0.04433 0.04571 0.04798 0.05529 0.05810 0.06001 0.06054 0.06280 0.06833 0.07005 0.08141 0.08236 0.09476 0.09509 0.10668 0.10902 0.11562 0.11634 0.11813 0.12082 0.12143 0.12178 0.12383 0.12423 0.12477 0.12905 0.13359 0.14061 0.14789 0.16113 0.16487 0.16884 0.17152 0.17984 0.18101 0.18407 0.18534 0.18706 0.18829 0.18952 0.19317 0.19446 0.20547 0.20828 0.21550 0.22643 0.22769 0.22975 0.23388 0.23858 0.24445 0.24988 0.25682 0.26851 0.27300 0.27952 0.29016 0.30684 0.30976 0.32198 0.32845 0.33244 0.33392 0.33407 0.33588 0.33660 0.33863 0.34174 0.34312 0.34327 0.34806 0.34931 0.35108 0.35736 0.35882 0.35999 0.36126 0.36217 0.36463 0.36767 0.37789 0.38929 0.40694 0.41069 0.41937 0.42807 0.44862 0.45426 0.45534 0.46092 0.46280 0.46903 0.50367 0.50481 0.53254 0.55397 0.56053 0.57326 0.59421 0.63191 0.68641 0.77553 0.81905 1.01918 Angle between quadratic step and forces= 73.68 degrees. 1 2 0.00062571 0.00000020 0.00000007 0.00000002 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 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.77110 2.76240 3.18058 3.39877 2.51695 2.74909 2.29482 2.52088 2.75882 2.31359 2.60735 1.96150 2.61900 2.62094 1.91617 2.50267 2.55710 2.52668 2.53050 2.54936 2.51174 2.52446 2.75826 1.90765 2.65304 2.62912 2.63525 2.82967 2.63341 2.04316 2.63482 2.04659 2.62894 2.04639 2.04713 2.85609 2.06193 2.06192 2.06005 2.05370 2.05987 2.06493 2.06492 2.06561 2.05664 2.06393 2.06060 2.07969 1.80611 1.90553 1.89801 1.88990 1.87431 2.02869 2.08742 2.14354 2.03822 2.02437 2.27587 1.98542 2.01874 2.01147 1.97677 1.99794 2.15791 2.04129 2.08391 2.11429 2.04682 2.11848 2.06631 2.15303 2.06137 2.08279 2.09735 2.10300 2.10417 2.07832 2.10054 2.09480 2.08500 2.10332 2.09951 2.08611 2.09757 2.17119 1.95654 2.15450 2.15907 2.10726 2.01680 2.07064 2.00883 2.20371 2.16106 2.05007 2.07205 2.07927 1.98910 2.21481 1.86421 1.89573 1.89559 1.95164 1.95140 1.90344 1.91679 1.83498 1.91566 1.93401 1.92638 1.93403 1.93757 1.93763 1.90331 1.90138 1.89138 1.89144 1.88325 1.94070 1.93774 1.89969 1.90236 1.89940 -2.94227 -0.22940 1.11346 -2.45684 -0.92799 1.78489 0.61089 -2.44095 2.90010 -0.15175 -1.33634 1.89500 0.00425 -3.09148 1.05686 3.13832 -1.06397 -0.00827 3.13766 -3.13730 -1.02955 1.03851 -0.23584 2.91658 -2.95184 0.20058 3.03905 -0.11302 -0.01212 3.11899 0.07765 -3.06046 3.12742 -0.01069 -3.10268 0.03500 -0.03381 3.10805 3.12525 -0.01255 3.13192 -0.01463 0.01111 -3.13075 -3.13138 0.01495 0.00001 -3.14133 3.12847 -0.01287 -3.11803 1.08307 -1.03441 0.03700 -2.04509 2.12062 -3.03583 0.18285 0.01232 -3.05218 3.06100 -0.07022 0.00938 -3.12183 -0.02389 3.13614 3.04471 -0.07845 -2.21507 0.97188 1.00341 -2.09283 -0.01973 3.13402 3.11145 -0.01798 0.01392 -3.12953 3.13684 -0.00661 0.00832 -3.13141 3.13762 -0.00210 -1.05848 1.05929 -3.14113 -3.13018 -1.01241 1.07036 1.01290 3.13067 -1.06975 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00001 -0.00000 0.00003 -0.00003 -0.00000 -0.00006 -0.00002 0.00004 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00002 0.00006 0.00001 -0.00011 0.00002 0.00001 0.00015 0.00009 0.00015 0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00053 0.00052 -0.00061 0.00044 -0.00059 0.00046 -0.00015 -0.00015 -0.00011 -0.00012 -0.00009 -0.00010 0.00006 0.00007 -0.00007 -0.00007 -0.00008 0.00009 0.00009 -0.00006 -0.00006 -0.00004 0.00061 0.00051 -0.00041 -0.00051 0.00023 0.00032 -0.00014 -0.00005 -0.00030 -0.00025 0.00007 0.00012 -0.00008 -0.00014 0.00017 0.00025 -0.00005 0.00000 0.00012 0.00012 -0.00006 -0.00014 -0.00009 -0.00010 -0.00000 0.00008 0.00009 0.00016 0.00047 0.00046 0.00048 0.00038 0.00037 0.00039 0.00001 0.00007 0.00002 0.00007 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00006 -0.00008 0.00031 0.00032 0.00037 0.00037 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 0.00000 -0.00001 0.00004 0.00004 0.00003 0.00004 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00001 -0.00000 -0.00004 -0.00004 -0.00010 0.00001 0.00000 0.00001 -0.00000 0.00003 -0.00003 -0.00000 -0.00006 -0.00002 0.00004 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00002 0.00006 0.00001 -0.00011 0.00002 0.00001 0.00015 0.00009 0.00015 0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00053 0.00052 -0.00061 0.00044 -0.00059 0.00046 -0.00015 -0.00015 -0.00011 -0.00012 -0.00009 -0.00010 0.00006 0.00007 -0.00007 -0.00007 -0.00008 0.00009 0.00009 -0.00006 -0.00006 -0.00004 0.00061 0.00051 -0.00041 -0.00051 0.00023 0.00032 -0.00014 -0.00005 -0.00030 -0.00025 0.00007 0.00012 -0.00008 -0.00014 0.00017 0.00025 -0.00005 0.00000 0.00012 0.00012 -0.00006 -0.00014 -0.00009 -0.00010 -0.00000 0.00008 0.00009 0.00016 0.00047 0.00046 0.00048 0.00038 0.00037 0.00039 0.00001 0.00007 0.00002 0.00007 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00006 -0.00008 0.00031 0.00032 0.00037 0.00037 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 0.00000 -0.00001 0.00004 0.00004 0.00003 0.00004 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00001 -0.00000 2.77107 2.76237 3.18048 3.39878 2.51695 2.74910 2.29482 2.52091 2.75879 2.31358 2.60729 1.96148 2.61904 2.62093 1.91617 2.50267 2.55709 2.52668 2.53050 2.54938 2.51173 2.52445 2.75828 1.90765 2.65305 2.62912 2.63525 2.82969 2.63342 2.04316 2.63481 2.04660 2.62895 2.04639 2.04713 2.85610 2.06193 2.06193 2.06005 2.05371 2.05987 2.06494 2.06492 2.06562 2.05664 2.06393 2.06059 2.07973 1.80612 1.90551 1.89807 1.88991 1.87420 2.02870 2.08742 2.14369 2.03830 2.02452 2.27588 1.98543 2.01875 2.01149 1.97677 1.99794 2.15788 2.04132 2.08391 2.11427 2.04683 2.11850 2.06630 2.15303 2.06137 2.08277 2.09736 2.10301 2.10417 2.07831 2.10057 2.09480 2.08501 2.10331 2.09951 2.08611 2.09756 2.17122 1.95653 2.15448 2.15910 2.10726 2.01678 2.07064 2.00884 2.20370 2.16106 2.05007 2.07206 2.07927 1.98909 2.21482 1.86422 1.89576 1.89560 1.95162 1.95137 1.90344 1.91679 1.83497 1.91567 1.93401 1.92639 1.93402 1.93758 1.93763 1.90330 1.90138 1.89137 1.89143 1.88325 1.94069 1.93772 1.89969 1.90238 1.89941 -2.94280 -0.22888 1.11285 -2.45641 -0.92857 1.78535 0.61075 -2.44111 2.89999 -0.15186 -1.33643 1.89490 0.00431 -3.09141 1.05679 3.13825 -1.06405 -0.00818 3.13775 -3.13736 -1.02961 1.03846 -0.23522 2.91710 -2.95225 0.20007 3.03928 -0.11270 -0.01226 3.11894 0.07734 -3.06071 3.12749 -0.01057 -3.10276 0.03486 -0.03364 3.10830 3.12520 -0.01254 3.13204 -0.01450 0.01105 -3.13090 -3.13147 0.01485 0.00001 -3.14125 3.12856 -0.01270 -3.11756 1.08353 -1.03393 0.03738 -2.04472 2.12101 -3.03582 0.18292 0.01234 -3.05211 3.06100 -0.07021 0.00937 -3.12183 -0.02390 3.13611 3.04465 -0.07853 -2.21476 0.97220 1.00377 -2.09246 -0.01975 3.13400 3.11141 -0.01801 0.01390 -3.12956 3.13684 -0.00662 0.00835 -3.13136 3.13765 -0.00207 -1.05850 1.05929 -3.14114 -3.13022 -1.01243 1.07032 1.01289 3.13068 -1.06976 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.002549 0.000626 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.452594e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 760 A 732 A 732 1166 760 107 107 2985.9095249742 46 46 46 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 -0.0538213468 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.466405 0.000000 1.461801 2.525069 0.000000 4.120944 3.513322 5.461208 0.000000 3.303293 3.128770 4.750939 2.253057 0.000000 7.951480 8.192272 8.824625 8.598127 6.456237 0.000000 3.010831 4.362653 3.112456 6.087547 4.487907 6.851127 0.000000 1.683088 2.476687 2.559528 4.668864 3.018379 6.330033 2.297265 0.000000 3.919525 4.768563 4.529833 6.142533 4.017592 4.601715 2.270268 2.339702 0.000000 4.129775 4.223171 5.122646 5.386011 3.269737 3.987408 4.138636 2.629727 2.332003 0.000000 5.858158 6.335446 6.644625 7.151206 4.901306 2.304783 4.548457 4.207040 2.298800 2.374115 0.000000 6.490489 6.421919 7.501378 6.922763 4.903565 2.233089 6.226343 5.007122 4.056668 2.383925 2.386854 0.000000 5.472657 4.928459 6.587470 5.568553 3.977928 4.542521 6.311096 4.398376 4.628708 2.298434 4.032327 2.310104 0.000000 1.798552 2.667957 2.649768 3.508843 3.114132 8.492747 3.225349 2.806606 4.453442 5.000993 6.398609 7.222730 6.408280 0.000000 2.795955 3.110228 3.938107 2.348818 2.391895 8.407629 4.189532 3.506178 4.924062 5.101463 6.519821 7.078066 6.202824 1.403930 0.000000 2.731988 3.818340 2.905452 4.686736 4.421545 9.403624 3.335339 3.743373 5.103747 6.101451 7.216862 8.337384 7.698766 1.391272 2.437380 0.000000 4.075923 4.443382 5.031891 2.907939 3.428680 9.279054 5.038644 4.789201 5.919384 6.290823 7.454529 8.117171 7.386432 2.403639 1.394513 2.791759 0.000000 4.037607 4.969094 4.286112 4.983957 5.043914 10.166887 4.348968 4.959824 6.054750 7.110392 8.050844 9.215628 8.665481 2.403598 2.805102 1.393542 2.415832 0.000000 4.565606 5.218928 5.173243 4.252583 4.642286 10.111691 5.102347 5.389145 6.415597 7.192593 8.159918 9.118102 8.528586 2.771337 2.421958 2.411918 1.394286 1.391176 0.000000 3.180703 2.947587 4.582376 1.331912 1.214367 7.652835 4.799941 3.500151 4.857815 4.373106 6.019833 6.111147 5.030602 2.554451 1.497395 3.827170 2.480815 4.298607 3.772605 0.000000 2.693238 3.782541 3.202664 5.533990 3.692056 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4.229402 6.477248 1.454755 2.678262 8.337789 7.023537 5.348472 6.647744 5.413652 7.230802 6.532613 5.011919 4.794924 3.699612 6.055010 4.272680 6.411311 5.648586 2.367143 6.275300 6.313051 5.541143 7.251878 9.359615 0.000000 10.039263 10.434426 10.810099 10.725930 8.586207 2.385768 8.458357 8.394160 6.356478 6.268330 4.187526 4.601706 6.909506 10.443791 10.376106 11.198156 11.099691 11.846375 11.802831 9.745974 7.739803 5.511775 5.833035 3.650702 1.511376 10.504400 0.000000 4.645308 3.808702 5.762549 4.757143 3.560350 5.884718 6.153510 3.964657 4.931882 2.768481 4.980656 3.681174 1.459608 5.699479 5.535055 7.032106 6.793216 8.049119 7.945035 4.371692 4.992023 4.091931 2.464823 4.716882 7.132197 4.266054 8.268810 0.000000 2.838864 4.081796 2.456623 5.594774 5.172489 9.681588 3.144218 3.841445 5.184529 6.368753 7.422534 8.672206 8.079128 2.148614 3.414154 1.081193 3.872735 2.154072 3.394489 4.700018 3.856655 6.290706 7.651250 8.490047 9.935619 6.919590 11.435405 7.405692 0.000000 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2.150401 1.083296 4.624864 6.440672 8.101102 9.120404 9.842255 11.125908 6.285549 12.460354 8.901030 4.292345 6.941074 2.475428 2.485604 0.000000 8.375279 8.924055 8.973091 9.758944 7.518766 2.083021 6.598969 6.703167 4.568564 4.898986 2.661279 3.922626 6.090382 8.918216 9.089185 9.581894 9.921960 10.353075 10.514021 8.640953 5.940718 3.931290 4.844896 2.695489 1.091128 9.757479 2.168128 7.267877 9.680588 6.369237 10.255810 10.991349 11.261552 0.000000 8.291845 8.836274 9.081404 9.041359 6.879703 2.082912 6.544779 6.701484 4.566161 4.917866 2.661608 3.926736 6.096070 8.502192 8.443990 9.176834 9.093105 9.752341 9.716071 7.970865 5.915726 3.939553 4.854723 2.698780 1.091124 9.027305 2.167951 7.276983 9.449453 6.345479 9.287563 10.413933 10.353427 1.777257 0.000000 6.460922 5.842050 7.579894 6.221977 4.775457 4.603595 7.283818 5.406851 5.505605 3.202538 4.587633 2.458194 1.009487 7.361080 7.069028 8.667996 8.201431 9.597469 9.390603 5.814360 6.062856 4.265366 2.006574 3.771844 6.021460 5.470573 6.878852 2.143860 9.075028 4.376388 8.268635 10.609226 10.275490 6.340580 6.344049 0.000000 5.611892 4.939526 7.055480 2.092927 2.677310 7.788578 7.141698 5.612269 6.540546 5.311767 6.862081 6.134081 4.907481 5.216455 4.033476 6.453913 4.473649 6.723168 5.865262 2.664226 6.363196 6.104454 5.317912 6.805421 8.784296 1.090131 9.854332 4.472922 7.359840 5.031500 3.974824 7.784034 6.428288 9.280694 8.404463 5.281553 0.000000 5.861426 4.912417 7.189344 2.030529 3.728702 9.360246 7.973893 6.309909 7.711963 6.469351 8.312006 7.530822 5.914941 5.501823 4.376769 6.681420 4.754120 6.927081 6.080095 3.232788 7.278388 7.394898 6.549406 8.298075 10.404287 1.086774 11.515339 5.091234 7.564693 5.830172 4.270161 7.958969 6.610250 10.824788 10.070446 6.289650 1.792006 0.000000 4.807888 3.772092 6.182096 2.092050 2.679001 7.937550 6.894000 4.970080 6.361110 4.857536 6.869883 5.970214 4.196986 4.919293 4.064799 6.262700 4.911205 6.833389 6.256302 2.666055 6.027172 5.912064 4.895297 6.811618 9.050873 1.090036 10.199260 3.303241 7.010166 4.327028 4.736974 7.909362 7.007092 9.394408 8.838475 4.651203 1.789953 1.791937 0.000000 10.353090 10.665333 11.238985 10.613025 8.566971 2.646456 8.932129 8.754531 6.815013 6.537157 4.611870 4.703831 6.958414 10.650650 10.438395 11.460727 11.093034 12.033279 11.863051 9.719651 8.173603 5.891523 5.976999 3.920781 2.159342 10.294385 1.092717 8.349435 11.793227 8.204585 11.135395 12.758558 12.470974 3.076280 2.510389 6.835178 9.560909 11.264031 10.046061 0.000000 10.420423 10.738626 11.151899 11.231461 9.088893 2.646882 8.972141 8.756152 6.816864 6.523352 4.611947 4.700861 6.953929 10.986153 10.967569 11.788053 11.782795 12.525665 12.525667 10.277090 8.191980 5.886309 5.969473 3.918884 2.159379 10.941200 1.092707 8.341991 11.979601 8.223361 11.955773 13.234605 13.235345 2.510479 3.076179 6.832482 10.340553 11.944137 10.539289 1.778533 0.000000 10.620544 11.132576 11.315793 11.452077 9.295068 3.339815 8.779441 8.978090 6.810937 7.039445 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7.549932 2.855003 5.319179 5.789865 4.016952 8.760533 8.566295 9.437805 1.773464 0.000000 3.992242 3.141454 5.263115 3.682132 2.549550 6.166911 5.668743 3.497137 4.679298 2.770098 5.026734 4.059135 2.112219 4.813011 4.513110 6.181537 5.738902 7.115243 6.926680 3.295639 4.572414 4.021518 2.797922 4.945429 7.325867 3.297473 8.534047 1.090420 6.661423 2.571087 5.921112 8.154723 7.861858 7.505995 7.308025 2.872348 3.551527 4.193886 2.413868 8.570080 8.740101 9.420074 1.773724 1.774984 0.000000 4.700375 5.680348 5.159338 6.922635 4.815558 4.633931 2.423351 3.229673 1.013995 3.219717 2.411606 4.571542 5.485257 5.042293 5.538299 5.485067 6.381650 6.319376 6.727972 5.612767 2.020195 2.042058 4.302347 3.740140 4.563334 7.476811 6.055885 5.902621 5.507011 3.465282 7.002235 6.904374 7.563119 4.201396 4.182453 6.303517 7.297125 8.540855 7.265387 6.581358 6.593582 6.359512 6.985566 5.742091 5.658192 0.000000 C15H18N6O6S 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 0 0 0 0 0 0 0 0 0 0 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2826,-.4298,1.5204;-2.368,1.0028,1.8216;-2.7828,-1.3943,2.4984;-2.8036,2.5067,-1.3235;-.9329,1.3106,-.9415;5.3565,-.1214,-.6648;-.7744,-2.8843,.6455;-.6338,-.6872,1.3013;1.2109,-1.8104,.4017;1.691,.4361,.8026;3.3012,-1.0271,-.1475;3.8378,1.2738,.1919;2.2157,2.6562,1.0832;-3.0908,-.7517,-.0538;-3.0343,.1797,-1.1028;-3.862,-1.9057,-.1503;-3.7859,-.0684,-2.2509;-4.585,-2.148,-1.3167;-4.5502,-1.2293,-2.3608;-2.1359,1.3776,-1.0928;-.1229,-1.856,.7755;2.0963,-.7437,.3581;2.5927,1.4382,.6846;4.119,.0323,-.1908;5.7976,-1.4379,-1.1158;-2.0066,3.7214,-1.3981;7.2268,-1.2839,-1.5825;.8968,2.9551,1.6322;-3.9056,-2.6008,.6766;-.0385,.1567,1.1974;-3.7546,.6453,-3.0649;-5.1804,-3.049,-1.3968;-5.1188,-1.4106,-3.2649;5.7162,-2.1371,-.2821;5.141,-1.7676,-1.9226;2.8982,3.3957,1.0028;-1.2854,3.641,-2.2116;-2.7203,4.5177,-1.5921;-1.4931,3.8839,-.4504;7.2946,-.5729,-2.4094;7.8705,-.9431,-.7679;7.595,-2.2526,-1.9301;.8578,4.0212,1.8475;.7193,2.4018,2.557;.1106,2.7083,.918;1.5636,-2.689,.0385; 0.2722312 0.0998069 0.0910483 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= 732 RedAO= T EigKep= 1.27D-06 NBF= 732 NBsUse= 730 1.00D-06 EigRej= 9.58D-07 NBFU= 730 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= 738 736 736 738 738 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1760.98756373853 -1760.98756373840 0.000000000126 -1760.98756374 2 1.755131303147e+03 -1.010430174172e+04 3.602316046774e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829979651 LenY= 2829401291 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14339 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 730000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 6.67D-14 1.00D-09 XBig12= 2.83D+02 6.89D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 6.67D-14 1.00D-09 XBig12= 5.73D+01 1.19D+00. 138 vectors produced by pass 2 Test12= 6.67D-14 1.00D-09 XBig12= 4.81D-01 7.94D-02. 138 vectors produced by pass 3 Test12= 6.67D-14 1.00D-09 XBig12= 3.26D-03 5.08D-03. 138 vectors produced by pass 4 Test12= 6.67D-14 1.00D-09 XBig12= 9.83D-06 1.91D-04. 123 vectors produced by pass 5 Test12= 6.67D-14 1.00D-09 XBig12= 1.96D-08 8.70D-06. 60 vectors produced by pass 6 Test12= 6.67D-14 1.00D-09 XBig12= 2.52D-11 4.17D-07. 4 vectors produced by pass 7 Test12= 6.67D-14 1.00D-09 XBig12= 3.44D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 7.46D-14 Solved reduced A of dimension 877 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 378.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 406.944 34.258 414.414 -3.865 13.201 313.710 402.929 37.446 437.754 -1.612 10.226 331.540 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT176336S 2022-03-24T11:49:05.000 -89.10200 -19.18880 -19.17425 -19.14873 -19.14836 -19.13513 -19.12649 -14.37819 -14.37294 -14.34960 -14.32566 -14.32259 -14.31758 -10.34622 -10.32992 -10.31726 -10.31298 -10.29898 -10.23940 -10.22680 -10.22596 -10.22245 -10.20676 -10.20175 -10.19821 -10.19679 -10.19651 -10.15942 -8.16279 -6.12596 -6.12525 -6.12359 -1.15526 -1.13067 -1.10689 -1.09315 -1.04513 -1.04385 -1.04143 -0.98910 -0.95818 -0.93739 -0.90107 -0.89743 -0.88953 -0.80163 -0.79603 -0.77751 -0.73982 -0.72904 -0.72500 -0.69964 -0.66548 -0.65870 -0.64856 -0.63119 -0.61418 -0.59594 -0.58780 -0.58050 -0.56963 -0.55636 -0.53867 -0.52761 -0.52475 -0.51063 -0.50768 -0.50193 -0.49921 -0.49179 -0.49038 -0.48181 -0.47293 -0.46886 -0.46440 -0.46077 -0.45944 -0.43943 -0.43259 -0.41611 -0.41478 -0.40902 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23.56396 23.80580 23.84104 23.85113 23.87006 23.88736 23.89723 23.92166 23.93979 23.94736 23.96656 23.98016 24.05046 24.07228 24.16962 35.50835 35.56131 35.62230 35.68767 35.72593 35.76052 49.87613 49.89634 49.92486 49.96828 50.00190 50.02006 189.31995 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 37 38 39 40 41 42 43 44 45 46 S O O O O O O N N N N 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 H H H H 0.383942 -0.279534 -0.178391 -0.028910 -0.205742 -0.158044 -0.364486 -0.468856 -0.448504 -0.362930 -0.202530 -0.384114 -0.374035 0.089662 0.814019 -0.035936 -0.194543 -0.368301 -0.325562 -0.800235 0.337829 0.260219 0.127035 0.142979 0.022514 -0.203752 -0.551099 -0.260897 0.202686 0.495440 0.188689 0.184766 0.185959 0.185775 0.185714 0.372644 0.195347 0.185629 0.191921 0.157906 0.157906 0.171779 0.180260 0.180160 0.184126 0.411493 -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 23 24 25 26 27 28 S O O O O O O N N N N N N C C C C C C C C C C C C C C C 0.383942 -0.279534 -0.178391 -0.028910 -0.205742 -0.158044 -0.364486 0.026585 -0.037011 -0.362930 -0.202530 -0.384114 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Gaussian 16 24-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C15H18N6O6S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 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 0 0 0 0 0 0 0 0 0 0 392.26209999999975 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #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 ethametsulfuron-methyl CONF462 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 37 38 39 40 41 42 43 44 45 46 32 16 16 16 16 16 16 14 14 14 14 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 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 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 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 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 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 760 A 732 A 732 1166 760 107 107 2985.9095249742 46 46 46 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 -0.0538213468 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.466405 0.000000 1.461801 2.525069 0.000000 4.120944 3.513322 5.461208 0.000000 3.303293 3.128770 4.750939 2.253057 0.000000 7.951480 8.192272 8.824625 8.598127 6.456237 0.000000 3.010831 4.362653 3.112456 6.087547 4.487907 6.851127 0.000000 1.683088 2.476687 2.559528 4.668864 3.018379 6.330033 2.297265 0.000000 3.919525 4.768563 4.529833 6.142533 4.017592 4.601715 2.270268 2.339702 0.000000 4.129775 4.223171 5.122646 5.386011 3.269737 3.987408 4.138636 2.629727 2.332003 0.000000 5.858158 6.335446 6.644625 7.151206 4.901306 2.304783 4.548457 4.207040 2.298800 2.374115 0.000000 6.490489 6.421919 7.501378 6.922763 4.903565 2.233089 6.226343 5.007122 4.056668 2.383925 2.386854 0.000000 5.472657 4.928459 6.587470 5.568553 3.977928 4.542521 6.311096 4.398376 4.628708 2.298434 4.032327 2.310104 0.000000 1.798552 2.667957 2.649768 3.508843 3.114132 8.492747 3.225349 2.806606 4.453442 5.000993 6.398609 7.222730 6.408280 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.26209999999975 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0.2722312 0.0998069 0.0910483 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= 732 RedAO= T EigKep= 1.27D-06 NBF= 732 NBsUse= 730 1.00D-06 EigRej= 9.58D-07 NBFU= 730 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= 736 736 736 736 736 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1760.98756373834 -1760.98756373846 -0.000000000122 -1760.98756374 2 1.755131303181e+03 -1.010430174276e+04 3.602316047777e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829979651 LenY= 2829401291 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. PT2053S 2022-03-24T11:51:18.000 -89.10200 -19.18880 -19.17425 -19.14873 -19.14836 -19.13513 -19.12649 -14.37819 -14.37294 -14.34960 -14.32566 -14.32259 -14.31758 -10.34622 -10.32992 -10.31726 -10.31298 -10.29898 -10.23940 -10.22680 -10.22596 -10.22245 -10.20676 -10.20175 -10.19821 -10.19679 -10.19651 -10.15942 -8.16279 -6.12596 -6.12525 -6.12359 -1.15526 -1.13067 -1.10689 -1.09315 -1.04513 -1.04385 -1.04143 -0.98910 -0.95818 -0.93739 -0.90107 -0.89743 -0.88953 -0.80163 -0.79603 -0.77751 -0.73982 -0.72904 -0.72500 -0.69964 -0.66548 -0.65870 -0.64856 -0.63119 -0.61418 -0.59594 -0.58780 -0.58050 -0.56963 -0.55636 -0.53867 -0.52761 -0.52475 -0.51063 -0.50768 -0.50193 -0.49921 -0.49179 -0.49038 -0.48181 -0.47293 -0.46886 -0.46440 -0.46077 -0.45944 -0.43943 -0.43259 -0.41611 -0.41478 -0.40902 -0.40426 -0.40252 -0.39688 -0.39382 -0.38745 -0.38234 -0.38079 -0.37598 -0.37267 -0.36103 -0.35832 -0.35218 -0.34731 -0.34470 -0.33057 -0.32465 -0.31658 -0.30670 -0.30045 -0.29733 -0.29215 -0.28775 -0.28340 -0.28109 -0.25429 -0.07251 -0.04817 -0.04375 -0.01863 -0.00709 -0.00015 0.00723 0.00917 0.01342 0.01997 0.02358 0.02436 0.03261 0.03300 0.03645 0.04082 0.04260 0.04388 0.04762 0.05189 0.05337 0.05575 0.05823 0.06394 0.06886 0.06999 0.07078 0.07797 0.07801 0.08081 0.08213 0.08517 0.08921 0.09484 0.09747 0.10073 0.10185 0.10493 0.10659 0.10809 0.11210 0.11739 0.12014 0.12210 0.12464 0.12870 0.13107 0.13741 0.14022 0.14145 0.14453 0.14848 0.15062 0.15224 0.15633 0.15958 0.16079 0.16453 0.16743 0.17093 0.17393 0.17678 0.17880 0.18096 0.18330 0.18793 0.18944 0.18992 0.19495 0.19543 0.19816 0.20085 0.20453 0.20533 0.20771 0.21034 0.21254 0.21357 0.21585 0.21777 0.22347 0.22599 0.22719 0.23039 0.23202 0.23548 0.23672 0.23871 0.24210 0.24293 0.24492 0.24726 0.24831 0.25345 0.25377 0.25605 0.25817 0.26202 0.26620 0.26685 0.26906 0.26996 0.27483 0.27895 0.28140 0.28300 0.28563 0.28743 0.29120 0.29450 0.29777 0.30098 0.30436 0.30480 0.30757 0.30986 0.31322 0.31430 0.32064 0.32192 0.32557 0.33025 0.33133 0.33461 0.33981 0.34125 0.34317 0.34873 0.35277 0.35800 0.35883 0.36261 0.36703 0.36992 0.37634 0.37831 0.37853 0.38152 0.38403 0.39457 0.39614 0.39766 0.40616 0.41058 0.41366 0.41650 0.42175 0.42503 0.42725 0.42939 0.43333 0.43642 0.44487 0.44709 0.45610 0.46273 0.46952 0.47204 0.47464 0.47882 0.48749 0.49508 0.50377 0.50986 0.51183 0.51457 0.52091 0.52675 0.53345 0.53576 0.53797 0.54632 0.55021 0.55077 0.55542 0.56197 0.56675 0.57041 0.57867 0.58552 0.58987 0.60192 0.60289 0.60707 0.61301 0.61608 0.61909 0.62738 0.63009 0.64439 0.64660 0.65439 0.65643 0.66504 0.67035 0.67714 0.68159 0.68360 0.68838 0.69523 0.69729 0.70276 0.70832 0.70957 0.71451 0.71586 0.72737 0.72957 0.73598 0.74045 0.74297 0.74973 0.75262 0.75484 0.76639 0.76928 0.77281 0.77973 0.78144 0.79785 0.80318 0.80954 0.81070 0.82051 0.83415 0.84094 0.84718 0.84809 0.85616 0.86118 0.86470 0.86939 0.87956 0.88400 0.88784 0.89860 0.90219 0.90593 0.91151 0.91724 0.92246 0.92645 0.93663 0.94645 0.94928 0.95681 0.96311 0.96741 0.97277 0.98656 0.98902 0.99729 1.00330 1.00836 1.01805 1.02215 1.02400 1.02717 1.03445 1.03954 1.04800 1.05874 1.06116 1.06707 1.06893 1.08229 1.08668 1.09311 1.10175 1.11024 1.11507 1.12569 1.12992 1.13874 1.14314 1.16304 1.16509 1.17200 1.17980 1.18690 1.18897 1.20349 1.20635 1.21366 1.22504 1.22881 1.24000 1.24362 1.24422 1.24998 1.25839 1.26515 1.26835 1.27823 1.28303 1.29187 1.29887 1.30987 1.31951 1.32685 1.33377 1.34162 1.34760 1.35532 1.37061 1.37769 1.38720 1.39457 1.40651 1.41611 1.42997 1.44471 1.45340 1.46330 1.47466 1.48130 1.48232 1.49190 1.50116 1.50696 1.51302 1.52282 1.52797 1.53281 1.54015 1.55646 1.55800 1.56315 1.56884 1.57352 1.57587 1.58528 1.58791 1.59985 1.61200 1.61802 1.62351 1.63671 1.65338 1.65606 1.66448 1.66613 1.66902 1.67221 1.67856 1.68267 1.69296 1.70013 1.70221 1.70960 1.71428 1.73316 1.73754 1.74200 1.74475 1.74795 1.75500 1.77181 1.77781 1.78452 1.78641 1.80235 1.80650 1.81145 1.82293 1.82785 1.83210 1.84184 1.85075 1.86212 1.87347 1.88231 1.88803 1.89609 1.90468 1.92211 1.92896 1.93720 1.95055 1.95227 1.96482 1.96810 1.97332 1.98688 1.98821 1.99301 2.00191 2.02312 2.03134 2.06250 2.06538 2.07000 2.07957 2.08547 2.09560 2.10654 2.11958 2.12678 2.12955 2.13561 2.15094 2.15423 2.17682 2.19374 2.19599 2.19748 2.21963 2.24062 2.25210 2.26036 2.26981 2.27369 2.28835 2.31686 2.32612 2.33726 2.36076 2.37591 2.38004 2.40045 2.40787 2.42365 2.43512 2.45021 2.46456 2.46984 2.48183 2.49170 2.49950 2.50895 2.51515 2.53252 2.53437 2.54641 2.55466 2.55725 2.56108 2.57240 2.57612 2.57972 2.59336 2.59752 2.61234 2.62108 2.62354 2.63655 2.65565 2.66001 2.66978 2.67140 2.67897 2.70041 2.70331 2.71931 2.72497 2.73527 2.74525 2.75235 2.75945 2.76606 2.77002 2.77482 2.78386 2.79436 2.79928 2.80416 2.81204 2.81954 2.82211 2.82699 2.82935 2.83301 2.83965 2.84449 2.85436 2.85980 2.86297 2.87149 2.88713 2.89079 2.89632 2.89933 2.91625 2.91819 2.92287 2.93576 2.93977 2.95174 2.96146 2.96235 2.97333 2.98273 3.00629 3.02246 3.03459 3.04546 3.04807 3.05734 3.08287 3.08906 3.09564 3.11544 3.12019 3.14962 3.17772 3.20733 3.21258 3.22324 3.22878 3.24264 3.27596 3.29218 3.30256 3.33292 3.34266 3.35638 3.37590 3.39052 3.40295 3.41057 3.47319 3.49912 3.52784 3.53318 3.54476 3.54994 3.57313 3.57719 3.60075 3.60908 3.65724 3.66728 3.69846 3.74348 3.75183 3.76030 3.78436 3.79238 3.80749 3.81908 3.82270 3.84152 3.85559 3.87425 3.89058 3.92378 3.94527 3.95522 3.96585 3.97814 3.98781 4.00745 4.02588 4.05789 4.07555 4.10439 4.13863 4.16029 4.25004 4.28072 4.36710 4.38367 4.47110 4.51821 4.68038 4.75723 4.81138 4.82738 4.86561 4.98146 5.01219 5.02353 5.05483 5.08350 5.08693 5.09290 5.13216 5.14457 5.16110 5.18555 5.23077 5.25709 5.29378 5.32301 5.34862 5.36313 5.39810 5.61222 5.80432 5.85793 5.91079 8.20397 17.38166 17.42575 17.58109 23.56396 23.80580 23.84104 23.85113 23.87006 23.88736 23.89723 23.92166 23.93979 23.94736 23.96656 23.98016 24.05046 24.07228 24.16962 35.50835 35.56131 35.62230 35.68767 35.72593 35.76052 49.87613 49.89634 49.92486 49.96828 50.00190 50.02006 189.31995 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 37 38 39 40 41 42 43 44 45 46 S O O O O O O N N N N 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 H H H H 0.383942 -0.279534 -0.178391 -0.028910 -0.205742 -0.158044 -0.364486 -0.468856 -0.448504 -0.362930 -0.202530 -0.384114 -0.374035 0.089662 0.814019 -0.035936 -0.194543 -0.368301 -0.325562 -0.800235 0.337829 0.260219 0.127035 0.142979 0.022514 -0.203752 -0.551099 -0.260897 0.202686 0.495440 0.188689 0.184766 0.185959 0.185775 0.185714 0.372644 0.195347 0.185629 0.191921 0.157906 0.157906 0.171779 0.180260 0.180160 0.184126 0.411493 -0.00000 1.1399 3.8522 -7.5467 8.5494 -153.7071 -147.7544 -168.9595 -10.0863 27.6421 10.6602 3.0999 9.0526 -12.1525 -10.0863 27.6421 10.6602 -18.0279 148.2107 -63.2412 16.4475 -135.0515 -129.2995 11.1671 25.7194 -23.7984 9.4540 -10667.9254 -2703.3331 -1886.2251 -276.3215 160.2136 -62.9748 36.7236 196.3992 20.2777 -2129.7102 -2053.6685 -800.4545 205.7335 124.9895 -37.2042 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-330 APULGAR 2022-03-24T00:00:00.000 0 Wavefunction ethametsulfuron-methyl CONF462 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1760.9875637 RMSD=6.926e-10 Dipole=-0.5799868,0.4924446,3.2763921 Quadrupole=0.4768909,9.907572,-10.3844629,0.6942685,22.3809015,-1.738657 PG=C01 [X(C15H18N6O6S1)] 0 2.3247626271 0.0399800065 -1.5221880276 0 2.4181571466 1.4927650563 -1.3460143799 0 2.8694993273 -0.5667987714 -2.7354248432 0 2.7139610895 1.9086456206 2.1300427382 0 0.8652331781 0.9169673667 1.3084320782 0 -5.4017451251 -0.2854032958 0.3274729553 0 0.7886314361 -2.5494306059 -1.5410456171 0 0.6689663049 -0.2565264452 -1.4655546615 0 -1.2088289578 -1.5888402169 -1.0495837808 0 -1.6787943441 0.6730003863 -0.7310743438 0 -3.3232561475 -1.000034904 -0.3662196517 0 -3.8524613828 1.2942174176 0.0254700924 0 -2.1984250524 2.8718061839 -0.3091311499 0 3.0659511857 -0.7763701944 -0.1012730406 0 2.9616353355 -0.2282476918 1.1870204829 0 3.8361411346 -1.9087381595 -0.3466064719 0 3.6642049808 -0.8379803011 2.2259088029 0 4.5094758186 -2.5185275041 0.7101508326 0 4.4270103954 -1.9811492791 1.9906955843 0 2.0604791288 0.9194376763 1.5230672418 0 0.1398624174 -1.5266245578 -1.3625174755 0 -2.0987754955 -0.582709417 -0.7041799272 0 -2.5880473795 1.5942978337 -0.3367248462 0 -4.1457074399 -0.001363784 -0.0207094914 0 -5.8573240897 -1.6723507484 0.3153852291 0 1.9104136672 3.0441936265 2.5556653722 0 -7.3057248864 -1.6604616982 0.7469538203 0 -0.8581920911 3.3165463165 -0.6785056134 0 3.9173936426 -2.3037245478 -1.3497825433 0 0.0669226613 0.5162126325 -1.1223003966 0 3.5957825578 -0.4213650452 3.2232341663 0 5.1038400989 -3.4041339833 0.5227654922 0 4.9570329331 -2.4476538251 2.8122675179 0 -5.7381083634 -2.0693806157 -0.6939289384 0 -5.2348074138 -2.2493143369 1.0010504733 0 -2.8861801578 3.5539669754 -0.0250294386 0 1.1553818367 2.7157469495 3.270113321 0 2.612523844 3.729245383 3.0234499205 0 1.4373566899 3.5063238698 1.689160574 0 -7.4111303992 -1.2500820326 1.7541814975 0 -7.9151075964 -1.0705112811 0.0580272302 0 -7.6851869712 -2.6855487748 0.7512161361 0 -0.8135895497 4.395104052 -0.5400101883 0 -0.6395457673 3.0857115849 -1.7233847921 0 -0.1024865958 2.846240275 -0.0486341714 0 -1.5737593654 -2.533649855 -1.0011463918 Gaussian 16 24-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C15H18N6O6S)] 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 0 0 0 0 0 0 0 0 0 0 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3248,.04,-1.5222;2.4182,1.4928,-1.346;2.8695,-.5668,-2.7354;2.714,1.9086,2.13;.8652,.917,1.3084;-5.4017,-.2854,.3275;.7886,-2.5494,-1.541;.669,-.2565,-1.4656;-1.2088,-1.5888,-1.0496;-1.6788,.673,-.7311;-3.3233,-1,-.3662;-3.8525,1.2942,.0255;-2.1984,2.8718,-.3091;3.066,-.7764,-.1013;2.9616,-.2282,1.187;3.8361,-1.9087,-.3466;3.6642,-.838,2.2259;4.5095,-2.5185,.7102;4.427,-1.9811,1.9907;2.0605,.9194,1.5231;.1399,-1.5266,-1.3625;-2.0988,-.5827,-.7042;-2.588,1.5943,-.3367;-4.1457,-.0014,-.0207;-5.8573,-1.6724,.3154;1.9104,3.0442,2.5557;-7.3057,-1.6605,.747;-.8582,3.3165,-.6785;3.9174,-2.3037,-1.3498;.0669,.5162,-1.1223;3.5958,-.4214,3.2232;5.1038,-3.4041,.5228;4.957,-2.4477,2.8123;-5.7381,-2.0694,-.6939;-5.2348,-2.2493,1.001;-2.8862,3.554,-.025;1.1554,2.7157,3.2701;2.6125,3.7292,3.0234;1.4374,3.5063,1.6892;-7.4111,-1.2501,1.7542;-7.9151,-1.0705,.058;-7.6852,-2.6855,.7512;-.8136,4.3951,-.54;-.6395,3.0857,-1.7234;-.1025,2.8462,-.0486;-1.5738,-2.5337,-1.0011; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #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 ethametsulfuron-methyl CONF462 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 37 38 39 40 41 42 43 44 45 46 32 16 16 16 16 16 16 14 14 14 14 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 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 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 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 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 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 760 A 732 A 732 1166 760 107 107 2985.9095249742 46 46 46 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 -0.0538213468 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.466405 0.000000 1.461801 2.525069 0.000000 4.120944 3.513322 5.461208 0.000000 3.303293 3.128770 4.750939 2.253057 0.000000 7.951480 8.192272 8.824625 8.598127 6.456237 0.000000 3.010831 4.362653 3.112456 6.087547 4.487907 6.851127 0.000000 1.683088 2.476687 2.559528 4.668864 3.018379 6.330033 2.297265 0.000000 3.919525 4.768563 4.529833 6.142533 4.017592 4.601715 2.270268 2.339702 0.000000 4.129775 4.223171 5.122646 5.386011 3.269737 3.987408 4.138636 2.629727 2.332003 0.000000 5.858158 6.335446 6.644625 7.151206 4.901306 2.304783 4.548457 4.207040 2.298800 2.374115 0.000000 6.490489 6.421919 7.501378 6.922763 4.903565 2.233089 6.226343 5.007122 4.056668 2.383925 2.386854 0.000000 5.472657 4.928459 6.587470 5.568553 3.977928 4.542521 6.311096 4.398376 4.628708 2.298434 4.032327 2.310104 0.000000 1.798552 2.667957 2.649768 3.508843 3.114132 8.492747 3.225349 2.806606 4.453442 5.000993 6.398609 7.222730 6.408280 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2.341911 2.555779 3.410208 4.418531 2.589665 5.714084 3.177165 1.037982 2.462535 1.795875 3.789984 4.157432 3.367769 3.421614 3.777108 4.548527 5.097527 5.683644 5.910831 3.336889 2.058205 2.464285 2.971239 4.384933 6.477148 4.828724 7.911255 2.982392 4.778067 0.000000 4.934305 5.092026 6.004520 2.720593 3.593536 9.453011 5.925126 5.529753 6.534850 6.682466 7.816146 8.285243 7.542905 3.385129 2.141402 3.874766 1.083009 3.398310 2.154766 2.654332 5.847572 6.919437 7.414577 8.404180 9.969041 3.911037 11.247675 7.002389 4.955723 5.675877 0.000000 4.875144 5.889385 4.864006 6.043218 6.103686 10.960472 4.859101 5.790419 6.754063 8.012445 8.808288 10.126063 9.664500 3.383424 3.887998 2.144546 3.399763 1.082904 2.153556 5.381071 5.632087 7.832209 9.213478 9.870580 11.099063 7.477405 12.533473 9.064018 2.474872 6.591350 4.296938 0.000000 5.648422 6.266107 6.218706 4.947135 5.506816 10.869858 6.028040 6.441143 7.325934 8.144198 8.986744 9.968703 9.446712 3.854620 3.398353 3.394895 2.146222 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7.549932 2.855003 5.319179 5.789865 4.016952 8.760533 8.566295 9.437805 1.773464 0.000000 3.992242 3.141454 5.263115 3.682132 2.549550 6.166911 5.668743 3.497137 4.679298 2.770098 5.026734 4.059135 2.112219 4.813011 4.513110 6.181537 5.738902 7.115243 6.926680 3.295639 4.572414 4.021518 2.797922 4.945429 7.325867 3.297473 8.534047 1.090420 6.661423 2.571087 5.921112 8.154723 7.861858 7.505995 7.308025 2.872348 3.551527 4.193886 2.413868 8.570080 8.740101 9.420074 1.773724 1.774984 0.000000 4.700375 5.680348 5.159338 6.922635 4.815558 4.633931 2.423351 3.229673 1.013995 3.219717 2.411606 4.571542 5.485257 5.042293 5.538299 5.485067 6.381650 6.319376 6.727972 5.612767 2.020195 2.042058 4.302347 3.740140 4.563334 7.476811 6.055885 5.902621 5.507011 3.465282 7.002235 6.904374 7.563119 4.201396 4.182453 6.303517 7.297125 8.540855 7.265387 6.581358 6.593582 6.359512 6.985566 5.742091 5.658192 0.000000 C15H18N6O6S 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 0 0 0 0 0 0 0 0 0 0 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2826,-.4298,1.5204;-2.368,1.0028,1.8216;-2.7828,-1.3943,2.4984;-2.8036,2.5067,-1.3235;-.9329,1.3106,-.9415;5.3565,-.1214,-.6648;-.7744,-2.8843,.6455;-.6338,-.6872,1.3013;1.2109,-1.8104,.4017;1.691,.4361,.8026;3.3012,-1.0271,-.1475;3.8378,1.2738,.1919;2.2157,2.6562,1.0832;-3.0908,-.7517,-.0538;-3.0343,.1797,-1.1028;-3.862,-1.9057,-.1503;-3.7859,-.0684,-2.2509;-4.585,-2.148,-1.3167;-4.5502,-1.2293,-2.3608;-2.1359,1.3776,-1.0928;-.1229,-1.856,.7755;2.0963,-.7437,.3581;2.5927,1.4382,.6846;4.119,.0323,-.1908;5.7976,-1.4379,-1.1158;-2.0066,3.7214,-1.3981;7.2268,-1.2839,-1.5825;.8968,2.9551,1.6322;-3.9056,-2.6008,.6766;-.0385,.1567,1.1974;-3.7546,.6453,-3.0649;-5.1804,-3.049,-1.3968;-5.1188,-1.4106,-3.2649;5.7162,-2.1371,-.2821;5.141,-1.7676,-1.9226;2.8982,3.3957,1.0028;-1.2854,3.641,-2.2116;-2.7203,4.5177,-1.5921;-1.4931,3.8839,-.4504;7.2946,-.5729,-2.4094;7.8705,-.9431,-.7679;7.595,-2.2526,-1.9301;.8578,4.0212,1.8475;.7193,2.4018,2.557;.1106,2.7083,.918;1.5636,-2.689,.0385; 0.2722312 0.0998069 0.0910483 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= 732 RedAO= T EigKep= 1.27D-06 NBF= 732 NBsUse= 730 1.00D-06 EigRej= 9.58D-07 NBFU= 730 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= 736 736 736 736 736 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1760.98756373834 -1760.98756374 1 1.755131303285e+03 -1.010430174310e+04 3.602316048009e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829979651 LenY= 2829401291 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 4.4668 277.57 0.0268 0.000 107 108 0.69797 -1760.82341352 2 Singlet-A 4.8784 254.15 0.0262 0.000 106 108 0.14063 107 109 0.64735 107 110 0.12555 107 111 0.12186 3 Singlet-A 4.9116 252.43 0.0925 0.000 104 108 -0.18005 104 110 -0.17003 105 108 -0.12094 105 110 -0.11126 106 108 0.58088 106 110 -0.11753 107 109 -0.14406 4 Singlet-A 5.1335 241.52 0.0650 0.000 100 108 0.23873 104 108 0.25949 105 108 0.50439 106 108 0.17746 106 110 0.20036 5 Singlet-A 5.2395 236.63 0.0297 0.000 100 108 -0.33717 101 108 -0.16273 104 108 -0.32079 105 108 0.43846 106 110 -0.13594 6 Singlet-A 5.3046 233.73 0.0010 0.000 107 109 -0.14715 107 110 0.68461 7 Singlet-A 5.3578 231.41 0.0757 0.000 100 108 -0.44349 104 108 0.46090 106 108 0.18063 8 Singlet-A 5.3649 231.10 0.0022 0.000 102 109 0.10750 103 108 0.49625 103 109 0.44319 103 110 0.12467 9 Singlet-A 5.4152 228.96 0.0020 0.000 102 108 0.50761 102 109 0.43277 102 110 0.11936 103 108 -0.13795 10 Singlet-A 5.6395 219.85 0.0092 0.000 99 108 -0.15939 102 109 -0.13473 103 108 -0.41955 103 109 0.45718 103 110 0.11842 105 109 0.12849 PT67440.100S 2022-03-24T13:01:40.000 -89.10200 -19.18880 -19.17425 -19.14873 -19.14836 -19.13513 -19.12649 -14.37819 -14.37294 -14.34960 -14.32566 -14.32259 -14.31758 -10.34622 -10.32992 -10.31726 -10.31298 -10.29898 -10.23940 -10.22680 -10.22596 -10.22245 -10.20676 -10.20175 -10.19821 -10.19679 -10.19651 -10.15942 -8.16279 -6.12596 -6.12525 -6.12359 -1.15526 -1.13067 -1.10689 -1.09315 -1.04513 -1.04385 -1.04143 -0.98910 -0.95818 -0.93739 -0.90107 -0.89743 -0.88953 -0.80163 -0.79603 -0.77751 -0.73982 -0.72904 -0.72500 -0.69964 -0.66548 -0.65870 -0.64856 -0.63119 -0.61418 -0.59594 -0.58780 -0.58050 -0.56963 -0.55636 -0.53867 -0.52761 -0.52475 -0.51063 -0.50768 -0.50193 -0.49921 -0.49179 -0.49038 -0.48181 -0.47293 -0.46886 -0.46440 -0.46077 -0.45944 -0.43943 -0.43259 -0.41611 -0.41478 -0.40902 -0.40426 -0.40252 -0.39688 -0.39382 -0.38745 -0.38234 -0.38079 -0.37598 -0.37267 -0.36103 -0.35832 -0.35218 -0.34731 -0.34470 -0.33057 -0.32465 -0.31658 -0.30670 -0.30045 -0.29733 -0.29215 -0.28775 -0.28340 -0.28109 -0.25429 -0.07251 -0.04817 -0.04375 -0.01863 -0.00709 -0.00015 0.00723 0.00917 0.01342 0.01997 0.02358 0.02436 0.03261 0.03300 0.03645 0.04082 0.04260 0.04388 0.04762 0.05189 0.05337 0.05575 0.05823 0.06394 0.06886 0.06999 0.07078 0.07797 0.07801 0.08081 0.08213 0.08517 0.08921 0.09484 0.09747 0.10073 0.10185 0.10493 0.10659 0.10809 0.11210 0.11739 0.12014 0.12210 0.12464 0.12870 0.13107 0.13741 0.14022 0.14145 0.14453 0.14848 0.15062 0.15224 0.15633 0.15958 0.16079 0.16453 0.16743 0.17093 0.17393 0.17678 0.17880 0.18096 0.18330 0.18793 0.18944 0.18992 0.19495 0.19543 0.19816 0.20085 0.20453 0.20533 0.20771 0.21034 0.21254 0.21357 0.21585 0.21777 0.22347 0.22599 0.22719 0.23039 0.23202 0.23548 0.23672 0.23871 0.24210 0.24293 0.24492 0.24726 0.24831 0.25345 0.25377 0.25605 0.25817 0.26202 0.26620 0.26685 0.26906 0.26996 0.27483 0.27895 0.28140 0.28300 0.28563 0.28743 0.29120 0.29450 0.29777 0.30098 0.30436 0.30480 0.30757 0.30986 0.31322 0.31430 0.32064 0.32192 0.32557 0.33025 0.33133 0.33461 0.33981 0.34125 0.34317 0.34873 0.35277 0.35800 0.35883 0.36261 0.36703 0.36992 0.37634 0.37831 0.37853 0.38152 0.38403 0.39457 0.39614 0.39766 0.40616 0.41058 0.41366 0.41650 0.42175 0.42503 0.42725 0.42939 0.43333 0.43642 0.44487 0.44709 0.45610 0.46273 0.46952 0.47204 0.47464 0.47882 0.48749 0.49508 0.50377 0.50986 0.51183 0.51457 0.52091 0.52675 0.53345 0.53576 0.53797 0.54632 0.55021 0.55077 0.55542 0.56197 0.56675 0.57041 0.57867 0.58552 0.58987 0.60192 0.60289 0.60707 0.61301 0.61608 0.61909 0.62738 0.63009 0.64439 0.64660 0.65439 0.65643 0.66504 0.67035 0.67714 0.68159 0.68360 0.68838 0.69523 0.69729 0.70276 0.70832 0.70957 0.71451 0.71586 0.72737 0.72957 0.73598 0.74045 0.74297 0.74973 0.75262 0.75484 0.76639 0.76928 0.77281 0.77973 0.78144 0.79785 0.80318 0.80954 0.81070 0.82051 0.83415 0.84094 0.84718 0.84809 0.85616 0.86118 0.86470 0.86939 0.87956 0.88400 0.88784 0.89860 0.90219 0.90593 0.91151 0.91724 0.92246 0.92645 0.93663 0.94645 0.94928 0.95681 0.96311 0.96741 0.97277 0.98656 0.98902 0.99729 1.00330 1.00836 1.01805 1.02215 1.02400 1.02717 1.03445 1.03954 1.04800 1.05874 1.06116 1.06707 1.06893 1.08229 1.08668 1.09311 1.10175 1.11024 1.11507 1.12569 1.12992 1.13874 1.14314 1.16304 1.16509 1.17200 1.17980 1.18690 1.18897 1.20349 1.20635 1.21366 1.22504 1.22881 1.24000 1.24362 1.24422 1.24998 1.25839 1.26515 1.26835 1.27823 1.28303 1.29187 1.29887 1.30987 1.31951 1.32685 1.33377 1.34162 1.34760 1.35532 1.37061 1.37769 1.38720 1.39457 1.40651 1.41611 1.42997 1.44471 1.45340 1.46330 1.47466 1.48130 1.48232 1.49190 1.50116 1.50696 1.51302 1.52282 1.52797 1.53281 1.54015 1.55646 1.55800 1.56315 1.56884 1.57352 1.57587 1.58528 1.58791 1.59985 1.61200 1.61802 1.62351 1.63671 1.65338 1.65606 1.66448 1.66613 1.66902 1.67221 1.67856 1.68267 1.69296 1.70013 1.70221 1.70960 1.71428 1.73316 1.73754 1.74200 1.74475 1.74795 1.75500 1.77181 1.77781 1.78452 1.78641 1.80235 1.80650 1.81145 1.82293 1.82785 1.83210 1.84184 1.85075 1.86212 1.87347 1.88231 1.88803 1.89609 1.90468 1.92211 1.92896 1.93720 1.95055 1.95227 1.96482 1.96810 1.97332 1.98688 1.98821 1.99301 2.00191 2.02312 2.03134 2.06250 2.06538 2.07000 2.07957 2.08547 2.09560 2.10654 2.11958 2.12678 2.12955 2.13561 2.15094 2.15423 2.17682 2.19374 2.19599 2.19748 2.21963 2.24062 2.25210 2.26036 2.26981 2.27369 2.28835 2.31686 2.32612 2.33726 2.36076 2.37591 2.38004 2.40045 2.40787 2.42365 2.43512 2.45021 2.46456 2.46984 2.48183 2.49170 2.49950 2.50895 2.51515 2.53252 2.53437 2.54641 2.55466 2.55725 2.56108 2.57240 2.57612 2.57972 2.59336 2.59752 2.61234 2.62108 2.62354 2.63655 2.65565 2.66001 2.66978 2.67140 2.67897 2.70041 2.70331 2.71931 2.72497 2.73527 2.74525 2.75235 2.75945 2.76606 2.77002 2.77482 2.78386 2.79436 2.79928 2.80416 2.81204 2.81954 2.82211 2.82699 2.82935 2.83301 2.83965 2.84449 2.85436 2.85980 2.86297 2.87149 2.88713 2.89079 2.89632 2.89933 2.91625 2.91819 2.92287 2.93576 2.93977 2.95174 2.96146 2.96235 2.97333 2.98273 3.00629 3.02246 3.03459 3.04546 3.04807 3.05734 3.08287 3.08906 3.09564 3.11544 3.12019 3.14962 3.17772 3.20733 3.21258 3.22324 3.22878 3.24264 3.27596 3.29218 3.30256 3.33292 3.34266 3.35638 3.37590 3.39052 3.40295 3.41057 3.47319 3.49912 3.52784 3.53318 3.54476 3.54994 3.57313 3.57719 3.60075 3.60908 3.65724 3.66728 3.69846 3.74348 3.75183 3.76030 3.78436 3.79238 3.80749 3.81908 3.82270 3.84152 3.85559 3.87425 3.89058 3.92378 3.94527 3.95522 3.96585 3.97814 3.98781 4.00745 4.02588 4.05789 4.07555 4.10439 4.13863 4.16029 4.25004 4.28072 4.36710 4.38367 4.47110 4.51821 4.68038 4.75723 4.81138 4.82738 4.86561 4.98146 5.01219 5.02353 5.05483 5.08350 5.08693 5.09290 5.13216 5.14457 5.16110 5.18555 5.23077 5.25709 5.29378 5.32301 5.34862 5.36313 5.39810 5.61222 5.80432 5.85793 5.91079 8.20397 17.38166 17.42575 17.58109 23.56396 23.80580 23.84104 23.85113 23.87006 23.88736 23.89723 23.92166 23.93979 23.94736 23.96656 23.98016 24.05046 24.07228 24.16962 35.50835 35.56131 35.62230 35.68767 35.72593 35.76052 49.87613 49.89634 49.92486 49.96828 50.00190 50.02006 189.31995 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 37 38 39 40 41 42 43 44 45 46 S O O O O O O N N N N 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 H H H H 0.383942 -0.279534 -0.178391 -0.028910 -0.205742 -0.158044 -0.364486 -0.468856 -0.448504 -0.362930 -0.202530 -0.384114 -0.374035 0.089662 0.814019 -0.035936 -0.194543 -0.368301 -0.325562 -0.800235 0.337829 0.260219 0.127035 0.142979 0.022514 -0.203752 -0.551099 -0.260897 0.202686 0.495440 0.188689 0.184766 0.185959 0.185775 0.185714 0.372644 0.195347 0.185629 0.191921 0.157906 0.157906 0.171779 0.180260 0.180160 0.184126 0.411493 -0.00000 1.1399 3.8522 -7.5467 8.5494 -153.7071 -147.7544 -168.9595 -10.0863 27.6421 10.6602 3.0999 9.0526 -12.1525 -10.0863 27.6421 10.6602 -18.0279 148.2107 -63.2412 16.4475 -135.0515 -129.2995 11.1671 25.7194 -23.7984 9.4540 -10667.9254 -2703.3331 -1886.2251 -276.3215 160.2136 -62.9748 36.7236 196.3992 20.2777 -2129.7102 -2053.6686 -800.4545 205.7335 124.9895 -37.2043 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-330 APULGAR 2022-03-24T00:00:00.000 0 Electronic spectrum ethametsulfuron-methyl CONF462 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1760.9875637 RMSD=3.118e-09 PG=C01 [X(C15H18N6O6S1)] 0 2.3247626271 0.0399800065 -1.5221880276 0 2.4181571466 1.4927650563 -1.3460143799 0 2.8694993273 -0.5667987714 -2.7354248432 0 2.7139610895 1.9086456206 2.1300427382 0 0.8652331781 0.9169673667 1.3084320782 0 -5.4017451251 -0.2854032958 0.3274729553 0 0.7886314361 -2.5494306059 -1.5410456171 0 0.6689663049 -0.2565264452 -1.4655546615 0 -1.2088289578 -1.5888402169 -1.0495837808 0 -1.6787943441 0.6730003863 -0.7310743438 0 -3.3232561475 -1.000034904 -0.3662196517 0 -3.8524613828 1.2942174176 0.0254700924 0 -2.1984250524 2.8718061839 -0.3091311499 0 3.0659511857 -0.7763701944 -0.1012730406 0 2.9616353355 -0.2282476918 1.1870204829 0 3.8361411346 -1.9087381595 -0.3466064719 0 3.6642049808 -0.8379803011 2.2259088029 0 4.5094758186 -2.5185275041 0.7101508326 0 4.4270103954 -1.9811492791 1.9906955843 0 2.0604791288 0.9194376763 1.5230672418 0 0.1398624174 -1.5266245578 -1.3625174755 0 -2.0987754955 -0.582709417 -0.7041799272 0 -2.5880473795 1.5942978337 -0.3367248462 0 -4.1457074399 -0.001363784 -0.0207094914 0 -5.8573240897 -1.6723507484 0.3153852291 0 1.9104136672 3.0441936265 2.5556653722 0 -7.3057248864 -1.6604616982 0.7469538203 0 -0.8581920911 3.3165463165 -0.6785056134 0 3.9173936426 -2.3037245478 -1.3497825433 0 0.0669226613 0.5162126325 -1.1223003966 0 3.5957825578 -0.4213650452 3.2232341663 0 5.1038400989 -3.4041339833 0.5227654922 0 4.9570329331 -2.4476538251 2.8122675179 0 -5.7381083634 -2.0693806157 -0.6939289384 0 -5.2348074138 -2.2493143369 1.0010504733 0 -2.8861801578 3.5539669754 -0.0250294386 0 1.1553818367 2.7157469495 3.270113321 0 2.612523844 3.729245383 3.0234499205 0 1.4373566899 3.5063238698 1.689160574 0 -7.4111303992 -1.2500820326 1.7541814975 0 -7.9151075964 -1.0705112811 0.0580272302 0 -7.6851869712 -2.6855487748 0.7512161361 0 -0.8135895497 4.395104052 -0.5400101883 0 -0.6395457673 3.0857115849 -1.7233847921 0 -0.1024865958 2.846240275 -0.0486341714 0 -1.5737593654 -2.533649855 -1.0011463918 Gaussian 16 24-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C15H18N6O6S)] 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 0 0 0 0 0 0 0 0 0 0 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3248,.04,-1.5222;2.4182,1.4928,-1.346;2.8695,-.5668,-2.7354;2.714,1.9086,2.13;.8652,.917,1.3084;-5.4017,-.2854,.3275;.7886,-2.5494,-1.541;.669,-.2565,-1.4656;-1.2088,-1.5888,-1.0496;-1.6788,.673,-.7311;-3.3233,-1,-.3662;-3.8525,1.2942,.0255;-2.1984,2.8718,-.3091;3.066,-.7764,-.1013;2.9616,-.2282,1.187;3.8361,-1.9087,-.3466;3.6642,-.838,2.2259;4.5095,-2.5185,.7102;4.427,-1.9811,1.9907;2.0605,.9194,1.5231;.1399,-1.5266,-1.3625;-2.0988,-.5827,-.7042;-2.588,1.5943,-.3367;-4.1457,-.0014,-.0207;-5.8573,-1.6724,.3154;1.9104,3.0442,2.5557;-7.3057,-1.6605,.747;-.8582,3.3165,-.6785;3.9174,-2.3037,-1.3498;.0669,.5162,-1.1223;3.5958,-.4214,3.2232;5.1038,-3.4041,.5228;4.957,-2.4477,2.8123;-5.7381,-2.0694,-.6939;-5.2348,-2.2493,1.001;-2.8862,3.554,-.025;1.1554,2.7157,3.2701;2.6125,3.7292,3.0234;1.4374,3.5063,1.6892;-7.4111,-1.2501,1.7542;-7.9151,-1.0705,.058;-7.6852,-2.6855,.7512;-.8136,4.3951,-.54;-.6395,3.0857,-1.7234;-.1025,2.8462,-.0486;-1.5738,-2.5337,-1.0011; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #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 ethametsulfuron-methyl CONF462 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 37 38 39 40 41 42 43 44 45 46 32 16 16 16 16 16 16 14 14 14 14 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 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 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 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 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 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 1430 A 1262 A 1262 1836 1430 107 107 2985.9095249742 46 46 46 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 -0.0538213468 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.466405 0.000000 1.461801 2.525069 0.000000 4.120944 3.513322 5.461208 0.000000 3.303293 3.128770 4.750939 2.253057 0.000000 7.951480 8.192272 8.824625 8.598127 6.456237 0.000000 3.010831 4.362653 3.112456 6.087547 4.487907 6.851127 0.000000 1.683088 2.476687 2.559528 4.668864 3.018379 6.330033 2.297265 0.000000 3.919525 4.768563 4.529833 6.142533 4.017592 4.601715 2.270268 2.339702 0.000000 4.129775 4.223171 5.122646 5.386011 3.269737 3.987408 4.138636 2.629727 2.332003 0.000000 5.858158 6.335446 6.644625 7.151206 4.901306 2.304783 4.548457 4.207040 2.298800 2.374115 0.000000 6.490489 6.421919 7.501378 6.922763 4.903565 2.233089 6.226343 5.007122 4.056668 2.383925 2.386854 0.000000 5.472657 4.928459 6.587470 5.568553 3.977928 4.542521 6.311096 4.398376 4.628708 2.298434 4.032327 2.310104 0.000000 1.798552 2.667957 2.649768 3.508843 3.114132 8.492747 3.225349 2.806606 4.453442 5.000993 6.398609 7.222730 6.408280 0.000000 2.795955 3.110228 3.938107 2.348818 2.391895 8.407629 4.189532 3.506178 4.924062 5.101463 6.519821 7.078066 6.202824 1.403930 0.000000 2.731988 3.818340 2.905452 4.686736 4.421545 9.403624 3.335339 3.743373 5.103747 6.101451 7.216862 8.337384 7.698766 1.391272 2.437380 0.000000 4.075923 4.443382 5.031891 2.907939 3.428680 9.279054 5.038644 4.789201 5.919384 6.290823 7.454529 8.117171 7.386432 2.403639 1.394513 2.791759 0.000000 4.037607 4.969094 4.286112 4.983957 5.043914 10.166887 4.348968 4.959824 6.054750 7.110392 8.050844 9.215628 8.665481 2.403598 2.805102 1.393542 2.415832 0.000000 4.565606 5.218928 5.173243 4.252583 4.642286 10.111691 5.102347 5.389145 6.415597 7.192593 8.159918 9.118102 8.528586 2.771337 2.421958 2.411918 1.394286 1.391176 0.000000 3.180703 2.947587 4.582376 1.331912 1.214367 7.652835 4.799941 3.500151 4.857815 4.373106 6.019833 6.111147 5.030602 2.554451 1.497395 3.827170 2.480815 4.298607 3.772605 0.000000 2.693238 3.782541 3.202664 5.533990 3.692056 5.925041 1.224298 1.379752 1.385917 2.923112 3.641853 5.081566 5.091503 3.273471 4.018498 3.852345 5.076615 4.936937 5.461709 4.242474 0.000000 4.541428 5.012208 5.367491 6.115726 3.883939 3.473083 3.592416 2.889028 1.386942 1.324354 1.337060 2.670329 3.478458 5.203403 5.413875 6.091752 6.470126 7.029702 7.197491 4.951411 2.517118 0.000000 5.287431 5.107941 6.341050 5.856198 3.884645 3.448381 5.479310 3.912537 3.541579 1.353160 2.696658 1.349065 1.335887 6.135406 6.036758 7.317210 7.181485 8.269590 8.210465 5.052035 4.270117 2.261365 0.000000 6.642524 6.860989 7.543376 7.438341 5.264929 1.333994 5.757757 5.033266 3.493411 2.654250 1.339085 1.329156 3.482844 7.253630 7.212795 8.213050 8.169575 9.043366 9.025342 6.461259 4.742676 2.234955 2.252178 0.000000 8.558931 9.014533 9.310593 9.464853 7.272103 1.459905 6.955885 6.911496 4.845474 4.904677 2.708892 3.592221 5.867446 8.977819 8.978821 9.718919 9.747091 10.408765 10.424469 8.418282 6.229193 4.043948 4.667377 2.415531 0.000000 5.081916 4.229402 6.477248 1.454755 2.678262 8.337789 7.023537 5.348472 6.647744 5.413652 7.230802 6.532613 5.011919 4.794924 3.699612 6.055010 4.272680 6.411311 5.648586 2.367143 6.275300 6.313051 5.541143 7.251878 9.359615 0.000000 10.039263 10.434426 10.810099 10.725930 8.586207 2.385768 8.458357 8.394160 6.356478 6.268330 4.187526 4.601706 6.909506 10.443791 10.376106 11.198156 11.099691 11.846375 11.802831 9.745974 7.739803 5.511775 5.833035 3.650702 1.511376 10.504400 0.000000 4.645308 3.808702 5.762549 4.757143 3.560350 5.884718 6.153510 3.964657 4.931882 2.768481 4.980656 3.681174 1.459608 5.699479 5.535055 7.032106 6.793216 8.049119 7.945035 4.371692 4.992023 4.091931 2.464823 4.716882 7.132197 4.266054 8.268810 0.000000 2.838864 4.081796 2.456623 5.594774 5.172489 9.681588 3.144218 3.841445 5.184529 6.368753 7.422534 8.672206 8.079128 2.148614 3.414154 1.081193 3.872735 2.154072 3.394489 4.700018 3.856655 6.290706 7.651250 8.490047 9.935619 6.919590 11.435405 7.405692 0.000000 2.341911 2.555779 3.410208 4.418531 2.589665 5.714084 3.177165 1.037982 2.462535 1.795875 3.789984 4.157432 3.367769 3.421614 3.777108 4.548527 5.097527 5.683644 5.910831 3.336889 2.058205 2.464285 2.971239 4.384933 6.477148 4.828724 7.911255 2.982392 4.778067 0.000000 4.934305 5.092026 6.004520 2.720593 3.593536 9.453011 5.925126 5.529753 6.534850 6.682466 7.816146 8.285243 7.542905 3.385129 2.141402 3.874766 1.083009 3.398310 2.154766 2.654332 5.847572 6.919437 7.414577 8.404180 9.969041 3.911037 11.247675 7.002389 4.955723 5.675877 0.000000 4.875144 5.889385 4.864006 6.043218 6.103686 10.960472 4.859101 5.790419 6.754063 8.012445 8.808288 10.126063 9.664500 3.383424 3.887998 2.144546 3.399763 1.082904 2.153556 5.381071 5.632087 7.832209 9.213478 9.870580 11.099063 7.477405 12.533473 9.064018 2.474872 6.591350 4.296938 0.000000 5.648422 6.266107 6.218706 4.947135 5.506816 10.869858 6.028040 6.441143 7.325934 8.144198 8.986744 9.968703 9.446712 3.854620 3.398353 3.394895 2.146222 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7.549932 2.855003 5.319179 5.789865 4.016952 8.760533 8.566295 9.437805 1.773464 0.000000 3.992242 3.141454 5.263115 3.682132 2.549550 6.166911 5.668743 3.497137 4.679298 2.770098 5.026734 4.059135 2.112219 4.813011 4.513110 6.181537 5.738902 7.115243 6.926680 3.295639 4.572414 4.021518 2.797922 4.945429 7.325867 3.297473 8.534047 1.090420 6.661423 2.571087 5.921112 8.154723 7.861858 7.505995 7.308025 2.872348 3.551527 4.193886 2.413868 8.570080 8.740101 9.420074 1.773724 1.774984 0.000000 4.700375 5.680348 5.159338 6.922635 4.815558 4.633931 2.423351 3.229673 1.013995 3.219717 2.411606 4.571542 5.485257 5.042293 5.538299 5.485067 6.381650 6.319376 6.727972 5.612767 2.020195 2.042058 4.302347 3.740140 4.563334 7.476811 6.055885 5.902621 5.507011 3.465282 7.002235 6.904374 7.563119 4.201396 4.182453 6.303517 7.297125 8.540855 7.265387 6.581358 6.593582 6.359512 6.985566 5.742091 5.658192 0.000000 C15H18N6O6S 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 0 0 0 0 0 0 0 0 0 0 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2826,-.4298,1.5204;-2.368,1.0028,1.8216;-2.7828,-1.3943,2.4984;-2.8036,2.5067,-1.3235;-.9329,1.3106,-.9415;5.3565,-.1214,-.6648;-.7744,-2.8843,.6455;-.6338,-.6872,1.3013;1.2109,-1.8104,.4017;1.691,.4361,.8026;3.3012,-1.0271,-.1475;3.8378,1.2738,.1919;2.2157,2.6562,1.0832;-3.0908,-.7517,-.0538;-3.0343,.1797,-1.1028;-3.862,-1.9057,-.1503;-3.7859,-.0684,-2.2509;-4.585,-2.148,-1.3167;-4.5502,-1.2293,-2.3608;-2.1359,1.3776,-1.0928;-.1229,-1.856,.7755;2.0963,-.7437,.3581;2.5927,1.4382,.6846;4.119,.0323,-.1908;5.7976,-1.4379,-1.1158;-2.0066,3.7214,-1.3981;7.2268,-1.2839,-1.5825;.8968,2.9551,1.6322;-3.9056,-2.6008,.6766;-.0385,.1567,1.1974;-3.7546,.6453,-3.0649;-5.1804,-3.049,-1.3968;-5.1188,-1.4106,-3.2649;5.7162,-2.1371,-.2821;5.141,-1.7676,-1.9226;2.8982,3.3957,1.0028;-1.2854,3.641,-2.2116;-2.7203,4.5177,-1.5921;-1.4931,3.8839,-.4504;7.2946,-.5729,-2.4094;7.8705,-.9431,-.7679;7.595,-2.2526,-1.9301;.8578,4.0212,1.8475;.7193,2.4018,2.557;.1106,2.7083,.918;1.5636,-2.689,.0385; 0.2722312 0.0998069 0.0910483 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= 1262 RedAO= T EigKep= 1.11D-06 NBF= 1262 NBsUse= 1259 1.00D-06 EigRej= 8.23D-07 NBFU= 1259 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= 1364 1364 1364 1364 1364 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1760.99309693089 -1761.13152816140 -0.138431230504 -1761.12810822711 0.003419934290 -1761.13429008357 -0.006181856461 -1761.13442530060 -0.000135217025 -1761.13444020561 -0.000014905015 -1761.13444215199 -0.000001946378 -1761.13444231636 -0.000000164372 -1761.13444234215 -0.000000025786 -1761.13444234332 -0.000000001173 -1761.13444234355 -0.000000000235 -1761.13444234344 0.000000000115 -1761.13444234 12 1.754549372564e+03 -1.010486978912e+04 3.603319146145e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827029679 LenY= 2824983349 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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1.23204 1.23768 1.24312 1.24595 1.24727 1.25196 1.25503 1.25960 1.26237 1.26449 1.26769 1.27239 1.27471 1.28035 1.28086 1.28591 1.29083 1.29113 1.29527 1.29890 1.30175 1.30590 1.30964 1.31517 1.32199 1.32815 1.33089 1.33308 1.33686 1.33900 1.34108 1.34365 1.34892 1.35167 1.35624 1.36137 1.36831 1.37179 1.37448 1.37597 1.38121 1.38532 1.39393 1.40371 1.40479 1.40625 1.40884 1.41692 1.42232 1.42371 1.43406 1.44134 1.44475 1.45132 1.45561 1.46138 1.46532 1.47020 1.47401 1.47667 1.48585 1.48950 1.49780 1.50065 1.50267 1.50806 1.51518 1.51857 1.51978 1.52773 1.53143 1.53357 1.53624 1.54626 1.55439 1.55599 1.56518 1.57274 1.57871 1.58617 1.60428 1.61020 1.61240 1.62174 1.63041 1.63572 1.64610 1.64916 1.65181 1.65519 1.66597 1.67061 1.67369 1.68116 1.68636 1.68784 1.70282 1.71190 1.71290 1.71803 1.72509 1.72856 1.74085 1.74511 1.74862 1.75932 1.76688 1.77346 1.77813 1.78648 1.80668 1.81109 1.81233 1.82002 1.82341 1.83125 1.84788 1.84899 1.85309 1.85950 1.86746 1.87281 1.88089 1.89252 1.90560 1.91104 1.91506 1.92176 1.92700 1.93155 1.93676 1.94936 1.95477 1.95595 1.96061 1.96679 1.97756 1.98195 1.99062 1.99396 1.99530 2.00228 2.01440 2.02186 2.02389 2.03121 2.03441 2.04191 2.04614 2.05641 2.06229 2.07022 2.08355 2.08699 2.09956 2.10888 2.11362 2.11724 2.12243 2.13736 2.14285 2.14575 2.15089 2.16382 2.17237 2.17782 2.17947 2.18421 2.18725 2.19811 2.20070 2.20701 2.21047 2.22715 2.23544 2.25523 2.26646 2.27066 2.28087 2.28280 2.30234 2.30713 2.31496 2.33412 2.34570 2.34971 2.36217 2.37101 2.37680 2.38923 2.39619 2.40037 2.41023 2.41948 2.42549 2.43020 2.44058 2.44640 2.45303 2.46427 2.47009 2.47647 2.49102 2.49426 2.50734 2.51870 2.53073 2.54596 2.55025 2.57428 2.58266 2.58637 2.59503 2.61483 2.63397 2.64465 2.65618 2.66473 2.66712 2.67472 2.68262 2.69067 2.70256 2.71325 2.73624 2.73830 2.74444 2.76552 2.77077 2.77923 2.78705 2.79810 2.80837 2.81211 2.81779 2.82402 2.82898 2.83060 2.84018 2.84383 2.85483 2.85759 2.86252 2.87287 2.88261 2.89188 2.89375 2.89667 2.90553 2.90715 2.91555 2.92093 2.92589 2.93138 2.93585 2.94785 2.94914 2.95609 2.96190 2.97051 2.97578 2.98757 2.98818 2.99254 3.00061 3.00102 3.00949 3.02031 3.02415 3.03303 3.03801 3.04132 3.04382 3.05815 3.06420 3.07874 3.08340 3.09166 3.09989 3.11086 3.11359 3.13236 3.14251 3.15244 3.15588 3.15986 3.17608 3.18169 3.19061 3.20001 3.20469 3.20925 3.21499 3.22998 3.23404 3.24142 3.24704 3.25325 3.25636 3.26809 3.27149 3.28595 3.28850 3.29468 3.29967 3.30306 3.31074 3.31335 3.32287 3.32677 3.32990 3.33259 3.34168 3.35287 3.35996 3.36299 3.36971 3.37437 3.37745 3.38293 3.41201 3.42449 3.42563 3.43670 3.44244 3.44678 3.45875 3.46318 3.47023 3.47921 3.48823 3.49814 3.50518 3.51728 3.52052 3.53155 3.53681 3.54557 3.54815 3.55698 3.56044 3.56090 3.56329 3.56546 3.57638 3.58280 3.58598 3.58767 3.59793 3.60207 3.60658 3.61220 3.62408 3.62826 3.64023 3.64244 3.65544 3.65755 3.66387 3.66704 3.66850 3.67173 3.68949 3.69590 3.70166 3.70701 3.71627 3.72087 3.72882 3.73139 3.73668 3.74534 3.75300 3.76236 3.77145 3.77351 3.78437 3.79514 3.80300 3.81136 3.81384 3.83083 3.83457 3.83937 3.85260 3.86302 3.87779 3.88385 3.89237 3.90484 3.91414 3.91786 3.92974 3.94123 3.94617 3.94828 3.96336 3.96773 3.98164 3.99465 4.00757 4.02092 4.03255 4.04604 4.05882 4.06769 4.07982 4.08262 4.09608 4.10401 4.12638 4.13578 4.14763 4.15904 4.16506 4.16911 4.17864 4.19148 4.19478 4.19986 4.20777 4.21626 4.22186 4.22841 4.23688 4.24602 4.24998 4.25459 4.25752 4.26696 4.27914 4.28390 4.28937 4.29219 4.30627 4.31455 4.31855 4.32028 4.32196 4.32607 4.33458 4.34009 4.34765 4.34867 4.35287 4.36716 4.36990 4.37144 4.38013 4.38981 4.40004 4.40168 4.40789 4.42335 4.43881 4.43995 4.45517 4.46085 4.47067 4.47607 4.48050 4.48906 4.49627 4.50285 4.51388 4.51903 4.53894 4.54476 4.54888 4.55797 4.56818 4.57121 4.58788 4.59395 4.59896 4.60323 4.60782 4.61427 4.62188 4.63500 4.63808 4.64709 4.65665 4.66637 4.67462 4.68837 4.69725 4.70661 4.72089 4.72890 4.73947 4.74239 4.76018 4.76948 4.78254 4.79665 4.82460 4.85098 4.85808 4.89313 4.90762 4.92620 4.93155 4.94672 4.95351 4.96370 4.97595 4.99426 4.99837 5.02189 5.03244 5.03638 5.04709 5.06993 5.07892 5.09010 5.09797 5.10616 5.11311 5.12166 5.13495 5.14853 5.17371 5.17737 5.18560 5.18645 5.20059 5.21248 5.23205 5.23447 5.24774 5.25327 5.25697 5.26845 5.27825 5.29868 5.30591 5.31408 5.32599 5.35446 5.38333 5.38897 5.39561 5.41650 5.43697 5.44416 5.47098 5.48251 5.49317 5.49375 5.50540 5.52464 5.54406 5.55834 5.56564 5.58373 5.61283 5.63683 5.63988 5.65581 5.65663 5.66622 5.67224 5.67922 5.69160 5.72218 5.74365 5.74405 5.74631 5.76779 5.78031 5.78952 5.79717 5.83172 5.83718 5.85069 5.86168 5.88762 5.89342 5.90162 5.91919 5.94819 5.96404 5.98072 5.98279 5.99164 6.05057 6.06415 6.07283 6.11823 6.12526 6.15089 6.19409 6.22331 6.26127 6.28759 6.31982 6.34060 6.34954 6.36925 6.38646 6.46698 6.54515 6.58080 6.59547 6.60453 6.61453 6.71051 6.85494 6.93618 6.98992 7.02862 7.06638 7.07978 7.11896 7.13959 7.17637 7.18228 7.19405 7.24089 7.24137 7.25448 7.26704 7.27807 7.28378 7.29320 7.30464 7.30742 7.32036 7.33833 7.35257 7.35871 7.37175 7.38188 7.39596 7.39940 7.40937 7.41322 7.42996 7.43181 7.43598 7.43680 7.45000 7.46029 7.49532 7.50371 7.56217 7.58787 7.62014 7.62980 7.63894 7.65554 7.66895 7.69118 7.77813 7.85197 7.86420 7.88550 7.89759 7.90411 7.93377 7.94034 7.94159 7.95406 7.96522 7.96725 7.97100 7.98386 7.99841 8.01929 8.09931 8.11496 8.14388 8.15861 8.18028 8.21696 8.22179 8.23295 8.27629 8.30533 8.31242 8.35326 8.35497 8.42261 8.43893 8.48147 8.50578 8.67468 9.19085 9.36817 10.31653 10.32845 10.36434 10.37659 10.42960 10.44917 10.48619 10.50942 10.57020 10.58822 10.59431 10.64955 10.67397 10.71166 10.72429 10.74704 10.76321 10.82683 10.89083 10.98267 11.03918 11.10254 11.20038 11.22214 11.32581 11.38942 11.45162 11.51407 11.56341 11.79711 14.34686 14.37078 14.38680 14.40503 14.41008 14.41419 14.42283 14.43739 14.44362 14.45358 14.46260 14.47290 14.48105 14.49867 14.50031 14.51264 14.54036 14.54108 14.66548 14.67481 14.70868 14.77250 14.78737 14.85956 14.95267 15.04186 15.07993 15.09313 15.13530 15.22860 17.87417 17.97398 18.28286 23.97901 24.25279 24.29522 24.38323 24.51683 24.92517 24.95162 25.09237 25.12386 25.16875 25.22607 25.26745 25.35267 25.38487 25.77514 35.96953 36.15216 36.18670 36.30661 36.31302 36.45422 50.08686 50.18712 50.23851 50.29274 50.46829 50.49347 190.21687 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 37 38 39 40 41 42 43 44 45 46 S O O O O O O N N N N 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 H H H H 0.942326 -0.552833 -0.602033 -0.579679 -0.649753 -0.624460 -0.826932 -0.631909 -1.014300 -1.045495 -1.047597 -1.130539 -0.897922 0.215345 0.628250 -0.230179 -0.478622 -0.200857 -0.307772 0.575812 1.374958 1.534826 1.283013 1.148434 0.214724 -0.065909 -0.514278 -0.232732 0.175565 0.468632 0.165621 0.166035 0.166228 0.180466 0.179553 0.276751 0.181671 0.164566 0.200615 0.155725 0.156177 0.161430 0.157484 0.181266 0.298955 0.279374 -0.00000 1.1896 3.9506 -7.3045 8.3892 -152.1118 -147.1750 -167.9015 -10.0435 26.9672 10.4105 3.6176 8.5545 -12.1721 -10.0435 26.9672 10.4105 -13.8963 146.9623 -59.0778 15.0547 -129.5903 -126.8554 10.2968 24.8645 -21.5545 9.9601 -10602.5335 -2707.3592 -1875.1432 -271.8113 147.2316 -61.4169 34.7848 186.4147 16.7263 -2125.1509 -2046.8677 -796.2489 197.6098 121.3471 -35.0014 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-330 APULGAR 2022-03-24T00:00:00.000 0 Single Point ethametsulfuron-methyl CONF462 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1761.1344423 RMSD=4.849e-09 Dipole=-0.595598,0.5597862,3.1977382 Quadrupole=0.9042026,9.4585072,-10.3627098,0.8136172,21.9109501,-1.688479 PG=C01 [X(C15H18N6O6S1)] 0 2.3247626271 0.0399800065 -1.5221880276 0 2.4181571466 1.4927650563 -1.3460143799 0 2.8694993273 -0.5667987714 -2.7354248432 0 2.7139610895 1.9086456206 2.1300427382 0 0.8652331781 0.9169673667 1.3084320782 0 -5.4017451251 -0.2854032958 0.3274729553 0 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