Gaussian 16 GINC-DEPAZ06 APULGAR Optimization ethametsulfuron-methyl CONF464 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:2.1744,-.2543,-1.6343;2.295,1.2051,-1.7579;2.5894,-1.1048,-2.7549;2.9778,2.1783,1.792;1.0867,1.2543,.9718;-5.4767,-.2001,.6072;.6665,-2.7823,-1.0338;.5357,-.5037,-1.3491;-1.302,-1.7321,-.5858;-1.7541,.5579,-.6227;-3.4066,-1.0324,.0191;-3.9356,1.3044,.0122;-2.2898,2.7963,-.6194;3.0557,-.8079,-.1669;3.1137,-.0317,1.0073;3.7753,-1.9962,-.2799;3.9289,-.4721,2.0546;4.5614,-2.4312,.7883;4.6422,-1.6671,1.95;2.2777,1.1886,1.2282;.0253,-1.7364,-.993;-2.1825,-.6792,-.3935;-2.6707,1.5322,-.4029;-4.2241,.0172,.1977;-5.9166,-1.5669,.8425;2.2258,3.3753,2.1157;-7.3615,-1.4876,1.2852;-.946,3.176,-1.0379;3.7301,-2.5699,-1.1969;-.0365,.3253,-1.0993;3.9846,.1206,2.9606;5.1145,-3.3601,.7007;5.26,-1.9962,2.7789;-5.8058,-2.1398,-.0823;-5.2807,-2.0175,1.6094;-2.9759,3.5142,-.4345;1.8316,3.8262,1.2023;1.4061,3.1335,2.7953;2.9399,4.0424,2.5955;-7.4566,-.9044,2.2059;-7.9824,-1.027,.5112;-7.7372,-2.4975,1.4748;-.6729,2.6864,-1.9768;-.2037,2.9114,-.2806;-.9324,4.2552,-1.1885;-1.6643,-2.6536,-.366; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3303744/Gau-28967.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3303744/" 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 CONF464 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 1.4502 1.22 1.3356 1.455 1.2275 1.3809 1.0378 1.3883 1.386 1.0142 1.3291 1.3556 1.3391 1.3423 1.3506 1.3321 1.3378 1.4578 1.0101 1.4087 1.3938 1.3983 1.4956 1.3959 1.0826 1.3957 1.0841 1.3928 1.0846 1.0849 1.5133 1.0934 1.0934 1.0922 1.0919 1.0886 1.094 1.094 1.094 1.0936 1.093 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 119.2355 103.9747 109.5073 108.6177 107.8282 107.0559 115.6932 119.076 122.4275 117.3615 116.561 130.5728 113.7229 115.6666 115.0273 113.0467 114.1194 123.7121 116.6496 119.5738 122.0436 116.6831 121.0689 118.3453 123.3378 118.1806 119.6276 119.9356 120.4335 120.7661 118.9286 120.2948 120.0043 119.4853 120.507 120.1676 119.5751 120.2573 124.0518 111.933 123.9583 123.9839 120.7817 115.231 118.5776 115.0329 126.3892 124.1809 117.4109 118.4075 118.9965 113.7676 127.2358 106.6677 108.9547 108.9474 111.819 111.8168 108.5565 109.9546 110.2074 105.305 109.9374 110.6301 110.7204 110.925 110.9119 109.2821 108.7615 108.4491 108.4423 111.1086 111.352 108.009 108.4715 108.7614 109.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -171.007 -13.3008 61.0466 -141.2472 -55.1394 102.5668 34.6067 -140.2477 165.7703 -9.084 -77.5211 107.6245 0.8462 -176.4995 -63.0408 58.3052 177.7513 -0.197 179.8407 -179.7645 -58.8975 59.3751 -10.5919 170.088 -168.4643 12.2156 175.9293 -4.7269 -1.7038 177.64 0.2756 -179.5249 177.8714 -1.9291 -179.5468 0.2286 -0.2736 -179.9793 179.7387 -0.0436 179.9152 -0.1281 0.1309 179.8339 -179.9558 0.0856 -1.7629 178.5139 -178.8215 1.4553 57.8562 -63.179 177.0669 -125.1666 113.7981 -5.9559 -173.698 10.6286 0.9337 -174.7397 175.2683 -4.0821 0.3603 -178.9901 -1.4811 179.692 174.4186 -4.4084 -137.9714 44.68 46.3485 -131.0001 -1.1289 179.5359 178.2183 -1.117 0.7397 -179.2971 179.5507 -0.4861 0.5892 -179.3738 179.9175 -0.0454 -60.4793 60.4996 -179.9982 -179.4982 -58.5193 60.983 58.5294 179.5083 -60.9894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2971.9453888646 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) 0.00065 0.00294 0.00376 0.00590 0.00871 0.00933 0.00975 0.01080 0.01408 0.01537 0.01778 0.01807 0.01950 0.02026 0.02131 0.02145 0.02158 0.02164 0.02169 0.02175 0.02436 0.02503 0.02516 0.02532 0.02569 0.02872 0.03277 0.04038 0.04371 0.04752 0.05439 0.05540 0.05666 0.05692 0.05910 0.06213 0.07358 0.07688 0.09199 0.10227 0.10707 0.10846 0.11183 0.12277 0.13505 0.14501 0.15721 0.15893 0.15930 0.15979 0.15997 0.15999 0.16000 0.16001 0.16001 0.16004 0.16013 0.16019 0.16032 0.16068 0.16104 0.16293 0.20016 0.21926 0.22002 0.22513 0.22611 0.22690 0.23048 0.23800 0.24135 0.24742 0.24856 0.25000 0.25017 0.25024 0.25083 0.25200 0.25502 0.25728 0.26409 0.28006 0.30201 0.30973 0.32440 0.33484 0.34348 0.34357 0.34363 0.34402 0.34421 0.34479 0.34597 0.34648 0.34782 0.34861 0.34985 0.35428 0.35471 0.35609 0.35833 0.36539 0.37529 0.38009 0.38708 0.40127 0.41495 0.42322 0.43952 0.45280 0.45689 0.45967 0.46400 0.46586 0.47710 0.47883 0.49026 0.50853 0.52260 0.55282 0.56551 0.57440 0.57753 0.58302 0.59227 0.62453 0.68432 0.85316 0.88535 0.90463 0.92884 0.99529 -6.01723280e-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 3.18057 3.39877 2.51695 2.74909 2.29482 2.52089 2.75881 2.31359 2.60735 1.96150 2.61901 2.62094 1.91617 2.50267 2.55710 2.52668 2.53050 2.54936 2.51174 2.52446 2.75826 1.90765 2.65304 2.62913 2.63525 2.82967 2.63341 2.04316 2.63482 2.04659 2.62894 2.04639 2.04713 2.85609 2.06193 2.06193 2.05987 2.06005 2.05370 2.06493 2.06492 2.06561 2.06393 2.06059 2.05664 2.07969 1.80611 1.90553 1.89801 1.88991 1.87431 2.02869 2.08742 2.14354 2.03822 2.02437 2.27588 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 2.10055 2.09480 2.08500 2.10332 2.09951 2.08611 2.09756 2.17119 1.95654 2.15449 2.15908 2.10726 2.01680 2.07064 2.00883 2.20371 2.16106 2.05007 2.07205 2.07927 1.98910 2.21480 1.86421 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0.00013 0.00011 -0.00009 0.00003 0.00019 -0.00012 0.00007 -0.00000 0.00001 0.00003 -0.00013 -0.00004 -0.00006 -0.00008 0.00007 0.00003 0.00019 0.00009 0.00010 0.00009 -0.00003 -0.00002 -0.00003 0.00008 0.00010 0.00002 0.00003 -0.00006 -0.00004 -0.00000 0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00008 0.00006 0.00010 0.00008 -0.00002 -0.00001 -0.00003 -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 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00004 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 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 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00005 0.00002 0.00002 0.00005 -0.00000 0.00007 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00002 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 -0.00001 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 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00025 0.00006 -0.00030 0.00001 -0.00027 0.00004 -0.00010 -0.00009 -0.00008 -0.00007 -0.00009 -0.00008 0.00008 0.00008 -0.00007 -0.00007 -0.00007 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00018 0.00009 -0.00011 -0.00020 0.00002 0.00011 -0.00013 -0.00005 -0.00005 0.00001 0.00011 0.00017 0.00003 -0.00004 0.00004 0.00014 -0.00006 0.00001 0.00000 0.00002 -0.00001 -0.00012 0.00000 -0.00002 0.00003 0.00013 -0.00003 0.00006 0.00024 0.00025 0.00024 0.00031 0.00031 0.00031 0.00003 0.00006 0.00002 0.00005 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00005 0.00012 0.00012 0.00016 0.00015 -0.00002 -0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00004 0.00000 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 2.50267 2.55708 2.52668 2.53050 2.54938 2.51173 2.52445 2.75826 1.90765 2.65304 2.62915 2.63526 2.82967 2.63340 2.04316 2.63480 2.04659 2.62896 2.04639 2.04713 2.85610 2.06194 2.06193 2.05987 2.06005 2.05370 2.06493 2.06492 2.06561 2.06393 2.06059 2.05664 2.07972 1.80612 1.90552 1.89803 1.88990 1.87426 2.02870 2.08744 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 1.91567 1.91679 1.83498 1.92638 1.93403 1.93401 1.93757 1.93763 1.90330 1.90138 1.89138 1.89144 1.94070 1.93773 1.88325 1.89940 1.89969 1.90237 -2.94255 -0.22935 1.11313 -2.45685 -0.92829 1.78491 0.61078 -2.44106 2.90001 -0.15183 -1.33644 1.89491 0.00434 -3.09139 -1.06405 1.05678 3.13823 -0.00823 3.13769 -3.13731 -1.02956 1.03851 -0.23566 2.91668 -2.95197 0.20037 3.03909 -0.11290 -0.01228 3.11891 0.07759 -3.06048 3.12756 -0.01051 -3.10266 0.03498 -0.03378 3.10818 3.12521 -0.01255 3.13193 -0.01461 0.01109 -3.13087 -3.13138 0.01494 0.00008 -3.14116 3.12840 -0.01284 1.08334 -1.03413 -3.11775 -2.04467 2.12105 0.03742 -3.03580 0.18292 0.01234 -3.05213 3.06099 -0.07021 0.00938 -3.12183 -0.02391 3.13611 3.04466 -0.07851 -2.21493 0.97200 1.00358 -2.09267 -0.01975 3.13401 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 -1.06974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.000729 0.000197 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.892161e-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 1.7985 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 1.09 1.0901 1.0868 1.0927 1.0927 1.0931 1.0922 1.0904 1.0883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 119.1576 103.4823 109.1786 108.7481 108.2837 107.3898 116.2353 119.6005 122.816 116.7812 115.988 130.3981 113.7559 115.665 115.249 113.2609 114.4734 123.6391 116.9574 119.3992 121.14 117.2743 121.38 118.3907 123.3594 118.108 119.3349 120.1693 120.4931 120.5601 119.0789 120.3525 120.0232 119.4615 120.5116 120.2928 119.5255 120.1816 124.4001 112.1013 123.4434 123.7059 120.7371 115.554 118.639 115.0975 126.2632 123.8197 117.4605 118.7198 119.1336 113.9669 126.899 106.8114 108.6178 108.6093 111.8207 111.8066 109.0589 109.7594 109.824 105.1366 110.3733 110.8117 110.8107 111.0145 111.018 109.0517 108.9409 108.368 108.3714 111.194 111.024 107.9021 108.8277 108.8441 108.9973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -168.5816 -13.1442 63.7948 -140.7677 -53.1717 102.2658 35.0009 -139.8573 166.163 -8.6952 -76.5668 108.575 0.2438 -177.1284 -60.9614 60.5533 179.8119 -0.4739 179.775 -179.754 -58.9886 59.502 -13.5123 167.1085 -169.1289 11.4919 174.1259 -6.4749 -0.696 178.7032 4.4482 -175.3533 179.1899 -0.6116 -177.771 2.006 -1.9376 178.0776 179.0645 -0.7194 179.4462 -0.8382 0.6363 -179.3791 -179.4147 0.8571 0.0027 -179.9829 179.2461 -0.7395 62.0573 -59.2651 -178.6476 -117.1686 121.509 2.1265 -173.9404 10.4769 0.7058 -174.8769 175.3826 -4.0229 0.5375 -178.8679 -1.369 179.6873 174.4486 -4.4951 -126.9134 55.685 57.4922 -119.9094 -1.1307 179.5661 178.2728 -1.0305 0.7973 -179.3092 179.7276 -0.3789 0.4766 -179.4162 179.7724 -0.1204 -60.6465 60.6927 -179.9737 -179.3462 -58.0069 61.3267 58.0349 179.3742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0533358550 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.469589 0.000000 1.466693 2.533043 0.000000 4.278205 3.743687 5.621747 0.000000 3.201691 2.985562 4.659556 2.258962 0.000000 7.972853 8.244251 8.785429 8.862204 6.732448 0.000000 3.004166 4.367564 3.077907 6.159132 4.526912 6.862908 0.000000 1.681932 2.486446 2.560311 4.798317 2.963226 6.329930 2.303997 0.000000 3.920284 4.789533 4.499037 6.265952 4.129231 4.604176 2.275645 2.338527 0.000000 4.137162 4.254755 5.116309 5.554069 3.331293 3.993099 4.145495 2.626368 2.334506 0.000000 5.872534 6.377499 6.606964 7.362924 5.130917 2.307351 4.556417 4.206314 2.298885 2.381517 0.000000 6.517102 6.477943 7.485755 7.192109 5.113372 2.234377 6.242957 5.011474 4.063734 2.391510 2.395924 0.000000 5.501400 4.984863 6.601928 5.826223 4.038624 4.542997 6.327087 4.405222 4.635014 2.301607 4.039000 2.309372 0.000000 1.799032 2.676175 2.646395 3.572182 3.070148 8.588904 3.218383 2.800073 4.474245 5.020642 6.468833 7.305562 6.462878 0.000000 2.812509 3.137883 3.947219 2.349137 2.400828 8.601364 4.209598 3.524451 4.992794 5.167246 6.670290 7.243503 6.312069 1.408708 0.000000 2.726051 3.824099 2.885514 4.728158 4.400109 9.466337 3.294030 3.723633 5.093315 6.100392 7.252422 8.392654 7.737469 1.393836 2.440050 0.000000 4.090683 4.474062 5.032429 2.828084 3.497281 9.520174 5.051567 4.806228 5.993455 6.365945 7.633280 8.317292 7.516977 2.410401 1.398270 2.792210 0.000000 4.038055 4.984194 4.266426 4.976203 5.068538 10.284640 4.314362 4.948749 6.062708 7.128205 8.126360 9.314289 8.731983 2.411400 2.810902 1.395858 2.416919 0.000000 4.575364 5.244778 5.163964 4.193165 4.704630 10.312494 5.094432 5.394576 6.462849 7.244501 8.301523 9.282461 8.635823 2.781510 2.428910 2.415096 1.395671 1.392795 0.000000 3.207270 2.986151 4.606684 1.337027 1.220037 7.902144 4.845649 3.541293 4.963374 4.480936 6.221394 6.332186 5.182688 2.556796 1.495638 3.828852 2.483414 4.302525 3.777219 0.000000 2.688214 3.793294 3.174541 5.639022 3.732444 5.932333 1.227495 1.380863 1.388349 2.926948 3.646612 5.093663 5.103366 3.275334 4.055326 3.826006 5.111203 4.922635 5.475623 4.308409 0.000000 4.550085 5.045892 5.341230 6.290589 4.036159 3.475950 3.598620 2.886674 1.385992 1.329123 1.339109 2.678151 3.484488 5.244701 5.516553 6.102712 6.586813 7.067345 7.283269 5.100232 2.520236 0.000000 5.308762 5.157648 6.336727 6.094333 4.010621 3.448888 5.490898 3.914235 3.544398 1.355648 2.701273 1.350634 1.337818 6.190546 6.155838 7.349515 7.321977 8.332535 8.321734 5.221588 4.277887 2.264702 0.000000 6.661165 6.909036 7.510042 7.686342 5.507655 1.335591 5.768195 5.031884 3.494692 2.658279 1.342347 1.332116 3.483166 7.335447 7.382538 8.262696 8.376102 9.139420 9.193459 6.686350 4.748723 2.236632 2.251487 0.000000 8.562821 9.048583 9.246983 9.697366 7.551301 1.454994 6.952357 6.896786 4.833431 4.897750 2.695155 3.585805 5.858994 9.060721 9.161398 9.766109 9.980095 10.513767 10.617259 8.653781 6.221254 4.032214 4.657408 2.406150 0.000000 5.219118 4.440603 6.627650 1.450201 2.665451 8.624754 7.089876 5.468798 6.769695 5.592490 7.452995 6.831946 5.310985 4.837089 3.691158 6.082173 4.207933 6.397830 5.593992 2.360508 6.374581 6.493736 5.806525 7.520399 9.609618 0.000000 10.048814 10.476658 10.746618 10.981696 8.887562 2.381203 8.455967 8.382950 6.346529 6.266387 4.177538 4.599242 6.906640 10.539844 10.579598 11.257732 11.362090 11.970534 12.023489 10.003979 7.734160 5.503937 5.828661 3.645616 1.513294 10.782114 0.000000 4.675469 3.861015 5.811427 4.939720 3.444426 5.884826 6.172663 3.979051 4.941758 2.771273 4.988211 3.680100 1.457772 5.713470 5.563675 7.043951 6.829161 8.068959 7.975774 4.413335 5.007714 4.099653 2.465703 4.717064 7.123027 4.477216 8.264687 0.000000 2.823794 4.077397 2.423900 5.660855 5.129863 9.676569 3.075283 3.807466 5.137846 6.339528 7.401036 8.673838 8.085139 2.149589 3.417734 1.082572 3.874569 2.156677 3.398523 4.702870 3.802912 6.259392 7.643855 8.479862 9.910833 6.970061 11.417384 7.409984 0.000000 2.347438 2.577630 3.417840 4.569463 2.532628 5.725649 3.186750 1.037815 2.469369 1.797554 3.801461 4.170929 3.378385 3.422745 3.806518 4.537676 5.129085 5.683519 5.929509 3.393843 2.065296 2.472334 2.979999 4.394634 6.475006 4.975637 7.913761 2.992963 4.751789 0.000000 4.952840 5.127843 6.009546 2.571654 3.693026 9.754814 5.949064 5.554996 6.630019 6.779660 8.038128 8.533662 7.703505 3.392023 2.144027 3.876280 1.084075 3.400428 2.156292 2.656216 5.895354 7.065647 7.589388 8.661803 10.264881 3.794804 11.581330 7.045223 4.958628 5.717880 0.000000 4.872556 5.902055 4.837644 6.035713 6.130955 11.052874 4.808985 5.772798 6.743577 8.017394 8.859512 10.204621 9.719380 3.391894 3.895483 2.148278 3.402792 1.084597 2.156374 5.386636 5.603961 7.850508 9.260716 9.943222 11.176769 7.464029 12.629233 9.081449 2.478152 6.584393 4.301009 0.000000 5.659641 6.294570 6.208792 4.858897 5.589973 11.100355 6.021165 6.448772 7.379041 8.203150 9.146325 10.154161 9.566400 3.866345 3.406481 3.400108 2.149279 2.153948 1.084851 4.630542 6.457294 8.196953 9.244975 10.033163 11.351236 6.204795 12.719748 8.935046 4.298386 6.962961 2.477999 2.490026 0.000000 8.345477 8.922945 8.870900 9.965442 7.754793 2.084747 6.573328 6.670517 4.550137 4.897507 2.644351 3.920324 6.084008 8.961365 9.229768 9.584152 10.105007 10.407753 10.654308 8.839537 5.915525 3.918894 4.838925 2.689355 1.093442 9.987628 2.171565 7.265535 9.610437 6.355672 10.498525 11.016038 11.430550 0.000000 8.319217 8.894705 9.045359 9.265080 7.187165 2.084650 6.552929 6.698875 4.553080 4.904289 2.648002 3.923704 6.089798 8.608925 8.647130 9.251001 9.349011 9.884990 9.934985 8.219122 5.916520 3.924436 4.843795 2.692449 1.093436 9.256697 2.171534 7.264334 9.453857 6.350336 9.604331 10.520827 10.605411 1.775443 0.000000 6.493570 5.904725 7.595487 6.495276 4.856881 4.597237 7.298731 5.413970 5.508926 3.204327 4.589362 2.450217 1.010067 7.425034 7.192752 8.715857 8.352362 9.677472 9.516705 5.981036 6.073482 4.267959 2.005538 3.766482 6.007935 5.794837 6.870880 2.144474 9.086699 4.387573 8.455260 10.676946 10.417287 6.332398 6.331593 0.000000 4.981423 3.980901 6.367756 2.092178 2.687533 8.365174 7.073181 5.190113 6.626600 5.183618 7.241888 6.405963 4.622286 4.984729 4.070077 6.314693 4.858030 6.839464 6.215758 2.675202 6.246969 6.241729 5.301876 7.224233 9.447224 1.092241 10.618738 3.627221 7.090210 4.587385 4.632367 7.916522 6.938320 9.776135 9.214142 5.088085 0.000000 5.629305 5.023975 7.082922 2.095072 2.637904 7.954379 7.085572 5.582362 6.514554 5.320059 6.944324 6.294769 5.043149 5.199017 4.016413 6.433036 4.462472 6.704464 5.850924 2.645411 6.322450 6.130533 5.423335 6.939550 8.917877 1.091923 10.025239 4.497535 7.339462 5.013497 3.969114 7.765691 6.416157 9.386057 8.523637 5.456920 1.788478 0.000000 6.077717 5.236187 7.432527 2.030187 3.720751 9.632743 8.057027 6.481252 7.839553 6.673212 8.524601 7.838475 6.264030 5.582877 4.376134 6.740182 4.653051 6.913888 5.992729 3.232954 7.400400 7.580691 6.838850 8.560019 10.628931 1.088639 11.765051 5.390065 7.663472 6.027229 4.074935 7.944487 6.471547 11.039725 10.260260 6.667559 1.793325 1.794040 0.000000 10.388763 10.735744 11.205883 10.888143 8.897821 2.640448 8.944683 8.756463 6.808678 6.531314 4.604481 4.699858 6.955081 10.777165 10.673825 11.555377 11.394741 12.197286 12.125570 10.004655 8.179494 5.884156 5.970612 3.915503 2.160879 10.586444 1.093988 8.340253 11.810837 8.215451 11.511788 12.896811 12.776242 3.080111 2.515828 6.824380 10.471737 9.756996 11.519959 0.000000 10.409668 10.759042 11.065103 11.490914 9.362973 2.640417 8.959462 8.734574 6.806516 6.526072 4.602205 4.696946 6.949925 11.061053 11.151739 11.824060 12.023711 12.625222 12.722489 10.521049 8.178581 5.880285 5.966550 3.913244 2.160712 11.232180 1.093985 8.341210 11.936564 8.219427 12.268883 13.304392 13.470072 2.515601 3.079969 6.825082 10.970260 10.519991 12.220448 1.778615 0.000000 10.627223 11.171599 11.245790 11.695077 9.601550 3.337761 8.774749 8.966046 6.800256 7.037907 4.797873 5.571857 7.879299 11.046961 11.137372 11.656199 11.854801 12.317926 12.416336 10.674528 8.180786 6.135994 6.740455 4.505131 2.140169 11.582791 1.094013 9.199020 11.774632 8.596126 12.102139 12.903790 13.072046 2.506522 2.506529 7.902849 11.472815 10.818992 12.570815 1.775157 1.775078 0.000000 4.107566 3.324259 5.061728 5.271622 3.720400 6.171357 5.708755 3.468660 4.674846 2.744679 5.028546 4.063442 2.114043 5.421060 5.534597 6.677744 6.885103 7.825192 7.913530 4.606654 4.584368 4.014166 2.792948 4.946174 7.316806 5.062147 8.532387 1.093551 6.901011 2.598084 7.256280 8.787600 8.929874 7.295763 7.498005 2.892723 4.204563 5.224455 5.983035 8.741181 8.567914 9.417581 0.000000 4.184444 3.367099 5.482083 3.867180 2.445317 6.186616 5.808852 3.653965 4.781410 2.839005 5.089416 4.073752 2.116620 4.946631 4.618001 6.317961 5.829175 7.238231 7.030050 3.376626 4.707649 4.101398 2.829019 4.976871 7.345350 3.443769 8.546246 1.093022 6.808780 2.717799 5.986288 8.281105 7.955934 7.545694 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10.275479 6.340580 6.344054 0.000000 4.807880 3.772070 6.182084 2.092050 2.679010 7.937629 6.894038 4.970075 6.361139 4.857546 6.869939 5.970261 4.196972 4.919293 4.064805 6.262705 4.911215 6.833396 6.256311 2.666060 6.027195 5.912094 4.895317 6.811681 9.050960 1.090035 10.199356 3.303197 7.010169 4.327015 4.736984 7.909369 7.007104 9.394478 8.838583 4.651219 0.000000 5.611881 4.939501 7.055467 2.092927 2.677312 7.788686 7.141755 5.612264 6.540589 5.311775 6.862158 6.134135 4.907447 5.216450 4.033474 6.453911 4.473648 6.723166 5.865260 2.664224 6.363230 6.104493 5.317927 6.805505 8.784420 1.090131 9.854469 4.472861 7.359837 5.031482 3.974822 7.784032 6.428288 9.280802 8.404608 5.281556 1.789953 0.000000 5.861410 4.912388 7.189324 2.030529 3.728706 9.360341 7.973938 6.309900 7.711995 6.469358 8.312071 7.530874 5.914923 5.501818 4.376769 6.681421 4.754129 6.927086 6.080103 3.232790 7.278412 7.394930 6.549424 8.298148 10.404395 1.086774 11.515462 5.091189 7.564691 5.830154 4.270173 7.958975 6.610264 10.824877 10.070578 6.289665 1.791937 1.792006 0.000000 10.353115 10.665363 11.238990 10.613142 8.567060 2.646458 8.932147 8.754544 6.815021 6.537159 4.611875 4.703829 6.958411 10.650697 10.438473 11.460754 11.093118 12.033315 11.863114 9.719746 8.173617 5.891528 5.976999 3.920783 2.159343 10.294519 1.092717 8.349437 11.793234 8.204602 11.135500 12.758580 12.471044 3.076279 2.510389 6.835177 10.046175 9.561063 11.264174 0.000000 10.420429 10.738633 11.151884 11.231545 9.088962 2.646884 8.972141 8.756154 6.816868 6.523354 4.611952 4.700862 6.953930 10.986180 10.967625 11.788064 11.782858 12.525684 12.525712 10.277160 8.191983 5.886314 5.969475 3.918887 2.159379 10.941299 1.092707 8.341986 11.979591 8.223370 11.955854 13.234612 13.235397 2.510478 3.076179 6.832477 10.539369 10.340673 11.944243 1.778532 0.000000 10.620559 11.132594 11.315785 11.452183 9.295153 3.339814 8.779450 8.978097 6.810943 7.039448 4.807921 5.572703 7.881185 10.952605 10.935478 11.599575 11.593051 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1.774984 0.000000 5.457205 4.417856 6.557881 5.074864 4.281577 6.611418 7.196930 4.969136 6.018592 3.826112 5.952826 4.378358 2.071597 6.479742 6.213661 7.835525 7.421929 8.814504 8.632720 4.959435 6.054130 5.143663 3.321828 5.540903 7.936307 4.339041 8.970728 1.088328 8.240883 4.019973 7.536679 9.847479 9.558233 8.127992 8.128367 2.295290 3.290154 4.605738 4.987853 8.981031 8.981213 9.950967 1.773465 1.773723 0.000000 4.700380 5.680353 5.159323 6.922695 4.815619 4.633932 2.423352 3.229672 1.013995 3.219717 2.411606 4.571541 5.485258 5.042320 5.538351 5.485075 6.381703 6.319392 6.728011 5.612827 2.020196 2.042057 4.302347 3.740140 4.563340 7.476877 6.055892 5.902622 5.506998 3.465285 7.002300 6.904378 7.563160 4.201396 4.182471 6.303518 7.265441 7.297205 8.540919 6.581371 6.593583 6.359519 5.742135 5.658153 6.985566 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;2.368,1.0027,-1.8216;2.7828,-1.3943,-2.4983;2.8037,2.5067,1.3234;.9329,1.3106,.9415;-5.3565,-.1213,.6648;.7743,-2.8844,-.6455;.6338,-.6872,-1.3013;-1.211,-1.8104,-.4017;-1.691,.4361,-.8025;-3.3012,-1.0271,.1475;-3.8378,1.2738,-.1919;-2.2157,2.6562,-1.0832;3.0908,-.7517,.0538;3.0344,.1797,1.1027;3.862,-1.9057,.1504;3.7859,-.0684,2.2509;4.585,-2.148,1.3167;4.5502,-1.2293,2.3608;2.136,1.3776,1.0928;.1228,-1.856,-.7754;-2.0963,-.7437,-.358;-2.5927,1.4382,-.6846;-4.1191,.0324,.1908;-5.7976,-1.4379,1.1158;2.0066,3.7214,1.398;-7.2269,-1.2839,1.5824;-.8968,2.9551,-1.6322;3.9056,-2.6008,-.6766;.0385,.1567,-1.1974;3.7546,.6453,3.0649;5.1803,-3.0491,1.3968;5.1188,-1.4106,3.2649;-5.7162,-2.1371,.282;-5.1411,-1.7676,1.9226;-2.8982,3.3957,-1.0028;1.4931,3.884,.4503;1.2855,3.641,2.2115;2.7204,4.5177,1.5919;-7.2946,-.5728,2.4093;-7.8705,-.943,.7678;-7.595,-2.2526,1.9301;-.7193,2.4018,-2.557;-.1106,2.7082,-.918;-.8578,4.0212,-1.8474;-1.5636,-2.689,-.0385; 0.2722323 0.0998067 0.0910476 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= 739 733 733 739 739 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= 736 735 735 735 736 MxSgAt= 46 MxSgA2= 46. 1 -2.49869968e-01 1.58802108e+00 3.08429866e+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 0.001665779 0.001593853 -0.002272368 -0.000183604 -0.004696920 -0.000841550 -0.001631793 0.003697687 0.002857445 -0.002693346 -0.002247577 -0.001946179 0.008861077 -0.000516144 0.002824844 0.002793528 0.000247165 -0.000886979 -0.003060075 0.004681364 0.000170277 0.000709599 -0.002843723 -0.000977826 0.001596805 -0.001012778 0.000005326 -0.004250174 -0.002399301 0.001472047 0.000353820 0.004359973 -0.000406056 0.001959190 -0.004568820 -0.000216679 -0.001606854 -0.001933258 0.000821666 0.002518882 -0.001364037 0.002891373 0.000242770 -0.000769730 -0.000366465 -0.000052983 0.000812860 0.000274936 -0.000506168 -0.000257210 -0.001025291 -0.000449957 0.000810482 0.000215242 -0.000536137 0.000124250 -0.000912053 -0.005333948 0.000550425 -0.000324140 0.000090625 -0.001291105 -0.000069831 0.000299200 0.002654141 -0.000518379 0.001207320 0.001630858 -0.000695265 0.000004319 0.001119740 -0.000022869 -0.001672386 -0.003484992 0.000743861 -0.001035868 0.003162239 0.000712463 -0.000055790 0.000232963 0.000004603 0.002358707 0.000359720 -0.000717772 0.000278678 0.000372619 0.001094181 0.000153234 -0.000433666 0.000060305 -0.000054146 -0.000753458 -0.000875436 -0.000628533 0.000990498 0.000005428 -0.000670934 0.000335999 -0.000854722 -0.000441851 0.001215961 0.000805629 -0.000859193 0.001124785 -0.000563905 0.000634957 -0.000035061 -0.000242413 0.000684925 -0.000673741 0.000774319 0.001157986 -0.000114174 -0.000391818 -0.000651287 -0.000752260 -0.000491556 0.000077166 -0.000581204 -0.000533190 0.000387997 -0.000510176 0.000466199 0.000330215 0.000639298 -0.000149650 -0.000713744 0.000691588 0.000830941 -0.001131127 0.000559647 -0.000829294 -0.000134628 -0.000889998 0.000161620 -0.000012254 0.000161220 -0.000061018 0.008861077 0.001725831 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1760.98756286084 -1760.98756373971 -0.000000878875 -1760.98756373583 0.000000003878 -1760.98756375001 -0.000000014181 -1760.98756375066 -0.000000000652 -1760.98756375073 -0.000000000061 -1760.98756375066 0.000000000065 -1760.98756375053 0.000000000131 -1760.98756375 8 1.755131315350e+03 -1.010429897388e+04 3.602314638045e+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) PT263447.200S 2022-03-24T08:45:57.000 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 0.460156 -0.293864 -0.204602 -0.063629 -0.251107 -0.155092 -0.366408 -0.474555 -0.469489 -0.382628 -0.192248 -0.381934 -0.367909 0.087685 0.656576 0.005262 -0.140653 -0.399690 -0.360481 -0.624933 0.334501 0.289237 0.155053 0.122895 0.020930 -0.214866 -0.555484 -0.277084 0.204695 0.510102 0.189913 0.185845 0.186511 0.184818 0.184953 0.371146 0.191865 0.194006 0.186707 0.157736 0.157742 0.171584 0.178617 0.192618 0.179492 0.416012 -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 0.46274 0.46952 0.47204 0.47464 0.47883 0.48749 0.49508 0.50377 0.50986 0.51183 0.51457 0.52091 0.52675 0.53345 0.53576 0.53797 0.54632 0.55022 0.55077 0.55541 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 0.63010 0.64439 0.64660 0.65439 0.65644 0.66504 0.67035 0.67714 0.68159 0.68359 0.68839 0.69523 0.69729 0.70276 0.70832 0.70957 0.71451 0.71586 0.72737 0.72957 0.73599 0.74045 0.74297 0.74973 0.75262 0.75484 0.76639 0.76928 0.77281 0.77974 0.78144 0.79784 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 0.91150 0.91724 0.92246 0.92645 0.93663 0.94645 0.94928 0.95681 0.96310 0.96741 0.97277 0.98656 0.98902 0.99729 1.00330 1.00836 1.01804 1.02215 1.02400 1.02717 1.03445 1.03954 1.04801 1.05874 1.06117 1.06707 1.06894 1.08229 1.08668 1.09311 1.10175 1.11024 1.11507 1.12568 1.12992 1.13874 1.14314 1.16304 1.16509 1.17200 1.17981 1.18690 1.18897 1.20349 1.20635 1.21366 1.22504 1.22881 1.24001 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 1.40652 1.41611 1.42997 1.44471 1.45340 1.46330 1.47466 1.48130 1.48232 1.49190 1.50116 1.50697 1.51302 1.52282 1.52797 1.53281 1.54015 1.55646 1.55800 1.56315 1.56884 1.57352 1.57587 1.58528 1.58792 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 1.73755 1.74200 1.74475 1.74795 1.75499 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 1.96811 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 2.10655 2.11958 2.12679 2.12955 2.13561 2.15094 2.15424 2.17682 2.19374 2.19599 2.19748 2.21963 2.24061 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 2.43511 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 2.71932 2.72497 2.73527 2.74525 2.75235 2.75945 2.76606 2.77002 2.77482 2.78386 2.79437 2.79928 2.80416 2.81204 2.81954 2.82211 2.82699 2.82935 2.83301 2.83965 2.84449 2.85437 2.85980 2.86297 2.87149 2.88713 2.89079 2.89633 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 3.09565 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 3.75184 3.76030 3.78436 3.79238 3.80749 3.81908 3.82270 3.84152 3.85559 3.87425 3.89058 3.92378 3.94527 3.95523 3.96585 3.97814 3.98780 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 5.08349 5.08692 5.09290 5.13216 5.14457 5.16110 5.18555 5.23077 5.25708 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 189.31996 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 0.383934 -0.279537 -0.178389 -0.028910 -0.205739 -0.158043 -0.364488 -0.468865 -0.448519 -0.362936 -0.202530 -0.384116 -0.374039 0.089669 0.813993 -0.035928 -0.194536 -0.368310 -0.325558 -0.800217 0.337836 0.260235 0.127032 0.142982 0.022517 -0.203753 -0.551099 -0.260889 0.202685 0.495443 0.188689 0.184766 0.185959 0.185774 0.185713 0.372645 0.191921 0.195346 0.185629 0.157906 0.157906 0.171779 0.180160 0.184122 0.180260 0.411498 -0.00000 -4.48415648e-01 1.51561612e+00 2.96905524e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1398 3.8523 7.5466 8.5493 -153.7065 -147.7545 -168.9598 10.0871 27.6424 -10.6607 3.1004 9.0524 -12.1529 10.0871 27.6424 -10.6607 18.0247 148.2133 63.2390 -16.4437 -135.0497 129.2990 -11.1663 25.7191 23.7978 9.4531 -10667.9987 -2703.3634 -1886.1711 276.3397 160.2214 62.9850 -36.7317 196.3982 -20.2798 -2129.7267 -2053.6684 -800.4581 -205.7321 124.9942 37.2033 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1760.9875638 2.382E-9 6.072E-6 2.986369,8.9094371,-11.8958061,3.726619,21.301405,-5.0010015 C01 [X(C15H18N6O6S1)] -0.3917313 0.9657971 3.1980057 -0.000008425 0.000011842 -0.000030402 0.000001383 -0.000021305 0.000002765 -0.000006398 0.000001885 0.000017721 0.000006653 -0.000001679 -0.000003866 -0.000001290 -0.000003908 -0.000001385 -0.000007694 0.000000775 0.000004282 -0.000002505 -0.000000372 0.000003683 0.000004861 -0.000007051 0.000022232 -0.000006874 0.000002070 0.000009292 -0.000002164 0.000001450 0.000004186 -0.000001953 0.000001562 0.000002105 -0.000006205 -0.000001868 -0.000002673 -0.000007372 -0.000003280 -0.000007443 -0.000000223 -0.000008608 0.000005776 0.000001724 0.000001742 0.000002163 -0.000004736 -0.000003541 -0.000003049 0.000002171 -0.000008010 0.000001402 -0.000001809 -0.000005352 -0.000000351 -0.000003287 -0.000000459 0.000003009 -0.000004462 0.000000416 0.000002038 0.000008233 0.000001186 -0.000013033 -0.000000555 0.000000891 -0.000010034 0.000016633 0.000003084 0.000009094 0.000006492 0.000008313 -0.000003245 0.000002618 0.000010525 -0.000001162 0.000001032 0.000000057 -0.000002353 -0.000001772 0.000009251 0.000001752 0.000008744 0.000000291 -0.000003494 -0.000002038 -0.000005990 -0.000000006 0.000006022 -0.000002940 -0.000009505 -0.000000555 0.000000658 0.000000512 -0.000003041 -0.000005917 0.000002825 -0.000000779 -0.000003122 0.000001232 -0.000003359 0.000003774 0.000001702 -0.000002471 0.000004681 0.000003023 0.000004575 0.000003158 -0.000000922 0.000004504 -0.000000199 -0.000001139 0.000002597 -0.000000077 -0.000001502 0.000004164 -0.000000955 -0.000002809 -0.000001198 0.000007136 0.000001336 -0.000001360 0.000006711 0.000000750 -0.000002530 0.000005847 0.000001954 0.000001364 -0.000000978 -0.000002050 0.000001111 -0.000002586 -0.000002461 0.000003591 -0.000000147 -0.000002601 -0.000003419 0.000001039 0.000000651 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:2.2282,-.2076,-1.6218;2.3342,1.2544,-1.6631;2.7019,-.9885,-2.7632;2.828,2.1645,1.6941;.9337,1.0832,1.1295;-5.3812,-.1852,.6853;.6888,-2.7571,-1.18;.5778,-.4762,-1.4302;-1.2757,-1.7157,-.7214;-1.7227,.5731,-.7075;-3.3468,-1.0132,-.013;-3.8487,1.3187,.0718;-2.2134,2.8149,-.5795;3.0476,-.8178,-.1416;3.0177,-.0885,1.0577;3.8004,-1.9814,-.2633;3.7771,-.549,2.1328;4.5317,-2.4391,.8311;4.5232,-1.7218,2.0231;2.1392,1.1046,1.2742;.0531,-1.7128,-1.1151;-2.1427,-.6613,-.4758;-2.6063,1.5507,-.4002;-4.1464,.033,.23;-5.8392,-1.5547,.8995;2.0521,3.3575,1.9954;-7.2607,-1.4662,1.4052;-.8956,3.1882,-1.0838;3.8238,-2.5178,-1.2018;-.0023,.344,-1.1691;3.7663,.0078,3.0617;5.1128,-3.3484,.7408;5.0983,-2.0701,2.8725;-5.7783,-2.0944,-.0469;-5.1798,-2.033,1.6254;-2.8827,3.5377,-.359;1.5313,3.6945,1.0991;1.3383,3.1432,2.791;2.7809,4.0958,2.3191;-7.3079,-.9137,2.3468;-7.9072,-.9757,.6734;-7.6412,-2.476,1.5789;-.7372,2.8069,-2.0949;-.1061,2.8061,-.4359;-.8412,4.2749,-1.1054;-1.6391,-2.6399,-.5165; Gaussian 16 GINC-DEPAZ06 APULGAR Optimization ethametsulfuron-methyl CONF464 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:2.2282,-.2076,-1.6218;2.3342,1.2544,-1.6631;2.7019,-.9885,-2.7632;2.828,2.1645,1.6941;.9337,1.0832,1.1295;-5.3812,-.1852,.6853;.6888,-2.7571,-1.18;.5778,-.4762,-1.4302;-1.2757,-1.7157,-.7214;-1.7227,.5731,-.7075;-3.3468,-1.0132,-.013;-3.8487,1.3187,.0718;-2.2134,2.8149,-.5795;3.0476,-.8178,-.1416;3.0177,-.0885,1.0577;3.8004,-1.9814,-.2633;3.7771,-.549,2.1328;4.5317,-2.4391,.8311;4.5232,-1.7218,2.0231;2.1392,1.1046,1.2742;.0531,-1.7128,-1.1151;-2.1427,-.6613,-.4758;-2.6063,1.5507,-.4002;-4.1464,.033,.23;-5.8392,-1.5547,.8995;2.0521,3.3575,1.9954;-7.2607,-1.4662,1.4052;-.8956,3.1882,-1.0838;3.8238,-2.5178,-1.2018;-.0023,.344,-1.1691;3.7663,.0078,3.0617;5.1128,-3.3484,.7408;5.0983,-2.0701,2.8725;-5.7783,-2.0944,-.0469;-5.1798,-2.033,1.6254;-2.8827,3.5377,-.359;1.5313,3.6945,1.0991;1.3383,3.1432,2.791;2.7809,4.0958,2.3191;-7.3079,-.9137,2.3468;-7.9072,-.9757,.6734;-7.6412,-2.476,1.5789;-.7372,2.8069,-2.0949;-.1061,2.8061,-.4359;-.8412,4.2749,-1.1054;-1.6391,-2.6399,-.5165; Optimization ethametsulfuron-methyl CONF464 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/CONF464/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 1.7985 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 1.09 1.0901 1.0868 1.0927 1.0927 1.0931 1.0922 1.0904 1.0883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 45 119.1576 103.4823 109.1786 108.7481 108.2837 107.3898 116.2353 119.6005 122.816 116.7812 115.988 130.3981 113.7559 115.665 115.249 113.2609 114.4734 123.6391 116.9574 119.3992 121.14 117.2743 121.38 118.3907 123.3594 118.108 119.3349 120.1693 120.4931 120.5601 119.0789 120.3525 120.0232 119.4615 120.5116 120.2928 119.5255 120.1816 124.4001 112.1013 123.4434 123.7059 120.7371 115.554 118.639 115.0975 126.2632 123.8197 117.4605 118.7198 119.1336 113.9669 126.899 106.8114 108.6178 108.6093 111.8207 111.8066 109.0589 109.7594 109.824 105.1366 110.3733 110.8117 110.8107 111.0145 111.018 109.0517 108.9409 108.368 108.3714 111.194 111.024 107.9021 108.8277 108.8441 108.9973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -168.5816 -13.1442 63.7948 -140.7677 -53.1717 102.2658 35.0009 -139.8573 166.163 -8.6952 -76.5668 108.575 0.2438 -177.1284 -60.9614 60.5533 179.8119 -0.4739 179.775 -179.754 -58.9886 59.502 -13.5123 167.1085 -169.1289 11.4919 174.1259 -6.4749 -0.696 178.7032 4.4482 -175.3533 179.1899 -0.6116 -177.771 2.006 -1.9376 178.0776 179.0645 -0.7194 179.4462 -0.8382 0.6363 -179.3791 -179.4147 0.8571 0.0027 -179.9829 179.2461 -0.7395 62.0573 -59.2651 -178.6476 -117.1686 121.509 2.1265 -173.9404 10.4769 0.7058 -174.8769 175.3826 -4.0229 0.5375 -178.8679 -1.369 179.6873 174.4486 -4.4951 -126.9134 55.685 57.4922 -119.9094 -1.1307 179.5661 178.2728 -1.0305 0.7973 -179.3092 179.7276 -0.3789 0.4766 -179.4162 179.7724 -0.1204 -60.6465 60.6927 -179.9737 -179.3462 -58.0069 61.3267 58.0349 179.3742 -61.2922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.08140 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 0.20827 0.21550 0.22643 0.22769 0.22975 0.23388 0.23858 0.24445 0.24988 0.25682 0.26851 0.27300 0.27952 0.29017 0.30684 0.30976 0.32197 0.32845 0.33245 0.33392 0.33407 0.33588 0.33660 0.33864 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 0.45425 0.45534 0.46092 0.46280 0.46904 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= 73.32 degrees. 1 2 0.00057587 0.00000016 0.00000006 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 3.18057 3.39877 2.51695 2.74909 2.29482 2.52089 2.75881 2.31359 2.60735 1.96150 2.61901 2.62094 1.91617 2.50267 2.55710 2.52668 2.53050 2.54936 2.51174 2.52446 2.75826 1.90765 2.65304 2.62913 2.63525 2.82967 2.63341 2.04316 2.63482 2.04659 2.62894 2.04639 2.04713 2.85609 2.06193 2.06193 2.05987 2.06005 2.05370 2.06493 2.06492 2.06561 2.06393 2.06059 2.05664 2.07969 1.80611 1.90553 1.89801 1.88991 1.87431 2.02869 2.08742 2.14354 2.03822 2.02437 2.27588 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 2.10055 2.09480 2.08500 2.10332 2.09951 2.08611 2.09756 2.17119 1.95654 2.15449 2.15908 2.10726 2.01680 2.07064 2.00883 2.20371 2.16106 2.05007 2.07205 2.07927 1.98910 2.21480 1.86421 1.89574 1.89559 1.95164 1.95139 1.90344 1.91566 1.91679 1.83498 1.92638 1.93403 1.93401 1.93757 1.93763 1.90331 1.90138 1.89138 1.89144 1.94070 1.93773 1.88325 1.89940 1.89969 1.90236 -2.94230 -0.22941 1.11343 -2.45686 -0.92802 1.78487 0.61088 -2.44097 2.90009 -0.15176 -1.33634 1.89499 0.00426 -3.09147 -1.06398 1.05685 3.13831 -0.00827 3.13767 -3.13730 -1.02955 1.03851 -0.23583 2.91659 -2.95186 0.20057 3.03907 -0.11301 -0.01215 3.11896 0.07764 -3.06049 3.12745 -0.01067 -3.10269 0.03501 -0.03382 3.10804 3.12527 -0.01256 3.13193 -0.01463 0.01111 -3.13076 -3.13138 0.01496 0.00005 -3.14129 3.12843 -0.01291 1.08310 -1.03437 -3.11799 -2.04498 2.12073 0.03711 -3.03583 0.18286 0.01232 -3.05218 3.06100 -0.07021 0.00938 -3.12183 -0.02389 3.13613 3.04470 -0.07846 -2.21506 0.97189 1.00343 -2.09281 -0.01973 3.13402 3.11145 -0.01798 0.01392 -3.12954 3.13684 -0.00661 0.00832 -3.13140 3.13762 -0.00210 -1.05848 1.05929 -3.14113 -3.13018 -1.01241 1.07035 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 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00002 -0.00000 -0.00006 -0.00002 0.00004 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 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 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00006 0.00000 -0.00011 0.00001 0.00000 0.00015 0.00009 0.00014 -0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 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 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00049 0.00053 -0.00057 0.00045 -0.00055 0.00048 -0.00013 -0.00014 -0.00010 -0.00010 -0.00009 -0.00009 0.00006 0.00007 -0.00007 -0.00006 -0.00006 0.00009 0.00008 -0.00005 -0.00006 -0.00004 0.00061 0.00050 -0.00040 -0.00050 0.00020 0.00030 -0.00012 -0.00001 -0.00029 -0.00021 0.00004 0.00011 -0.00007 -0.00015 0.00017 0.00026 -0.00006 0.00001 0.00011 0.00013 -0.00006 -0.00014 -0.00010 -0.00011 -0.00004 0.00004 0.00013 0.00021 0.00043 0.00044 0.00043 0.00026 0.00027 0.00026 0.00002 0.00006 0.00002 0.00007 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00005 -0.00007 0.00030 0.00031 0.00035 0.00036 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 0.00000 -0.00001 0.00003 0.00004 0.00003 0.00004 -0.00002 0.00000 -0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00001 -0.00000 -0.00003 -0.00004 -0.00010 0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00002 -0.00000 -0.00006 -0.00002 0.00004 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 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 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00006 0.00000 -0.00011 0.00001 0.00000 0.00015 0.00009 0.00014 -0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 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 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00049 0.00053 -0.00057 0.00045 -0.00055 0.00048 -0.00013 -0.00014 -0.00010 -0.00010 -0.00009 -0.00009 0.00006 0.00007 -0.00007 -0.00006 -0.00006 0.00009 0.00008 -0.00005 -0.00006 -0.00004 0.00061 0.00050 -0.00040 -0.00050 0.00020 0.00030 -0.00012 -0.00001 -0.00029 -0.00021 0.00004 0.00011 -0.00007 -0.00015 0.00017 0.00026 -0.00006 0.00001 0.00011 0.00013 -0.00006 -0.00014 -0.00010 -0.00011 -0.00004 0.00004 0.00013 0.00021 0.00043 0.00044 0.00043 0.00026 0.00027 0.00026 0.00002 0.00006 0.00002 0.00007 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00005 -0.00007 0.00030 0.00031 0.00035 0.00036 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 0.00000 -0.00001 0.00003 0.00004 0.00003 0.00004 -0.00002 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 2.05987 2.06005 2.05371 2.06494 2.06492 2.06562 2.06393 2.06059 2.05664 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 1.91567 1.91679 1.83497 1.92639 1.93402 1.93401 1.93758 1.93763 1.90330 1.90138 1.89137 1.89143 1.94069 1.93772 1.88325 1.89941 1.89969 1.90238 -2.94280 -0.22888 1.11286 -2.45641 -0.92857 1.78535 0.61075 -2.44111 2.89999 -0.15186 -1.33643 1.89490 0.00431 -3.09141 -1.06405 1.05679 3.13825 -0.00818 3.13775 -3.13735 -1.02961 1.03847 -0.23523 2.91709 -2.95225 0.20007 3.03927 -0.11270 -0.01226 3.11895 0.07735 -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 1.08353 -1.03393 -3.11756 -2.04472 2.12101 0.03738 -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 0.002395 0.000576 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.380738e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 760 A 732 A 732 1166 760 107 107 2985.9081536741 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 -0.0538213799 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.466405 0.000000 1.461801 2.525070 0.000000 4.120926 3.513290 5.461188 0.000000 3.303290 3.128758 4.750937 2.253058 0.000000 7.951492 8.192287 8.824621 8.598204 6.456301 0.000000 3.010835 4.362657 3.112435 6.087593 4.487957 6.851131 0.000000 1.683087 2.476685 2.559529 4.668852 3.018376 6.330037 2.297265 0.000000 3.919527 4.768565 4.529826 6.142561 4.017624 4.601716 2.270268 2.339702 0.000000 4.129781 4.223179 5.122652 5.386012 3.269739 3.987408 4.138639 2.629731 2.332003 0.000000 5.858164 6.335455 6.644619 7.151260 4.901358 2.304784 4.548459 4.207041 2.298800 2.374114 0.000000 6.490499 6.421933 7.501382 6.922801 4.903596 2.233089 6.226347 5.007126 4.056667 2.383924 2.386853 0.000000 5.472666 4.928472 6.587486 5.568531 3.977902 4.542521 6.311101 4.398382 4.628708 2.298434 4.032325 2.310104 0.000000 1.798549 2.667953 2.649767 3.508837 3.114129 8.492772 3.225384 2.806598 4.453450 5.000990 6.398625 7.222739 6.408271 0.000000 2.795951 3.110218 3.938103 2.348819 2.391892 8.407677 4.189585 3.506171 4.924083 5.101461 6.519857 7.078085 6.202806 1.403929 0.000000 2.731989 3.818344 2.905456 4.686736 4.421540 9.403632 3.335357 3.743362 5.103740 6.101440 7.216862 8.337382 7.698755 1.391274 2.437380 0.000000 4.075921 4.443376 5.031891 2.907950 3.428674 9.279104 5.038700 4.789192 5.919401 6.290813 7.454563 8.117185 7.386404 2.403639 1.394514 2.791761 0.000000 4.037605 4.969095 4.286115 4.983962 5.043905 10.166898 4.348995 4.959810 6.054742 7.110374 8.050845 9.215622 8.665459 2.403598 2.805101 1.393541 2.415832 0.000000 4.565604 5.218925 5.173245 4.252592 4.642277 10.111723 5.102393 5.389132 6.415603 7.192577 8.159936 9.118104 8.528557 2.771337 2.421957 2.411919 1.394285 1.391177 0.000000 3.180695 2.947567 4.582367 1.331913 1.214367 7.652899 4.799992 3.500144 4.857844 4.373106 6.019881 6.111177 5.030580 2.554448 1.497395 3.827169 2.480816 4.298605 3.772604 0.000000 2.693240 3.782542 3.202653 5.534012 3.692087 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5.470584 6.878849 2.143859 9.075030 4.376397 8.268627 10.609216 10.275479 6.340580 6.344054 0.000000 4.807880 3.772070 6.182084 2.092050 2.679010 7.937629 6.894038 4.970075 6.361139 4.857546 6.869939 5.970261 4.196972 4.919293 4.064805 6.262705 4.911215 6.833396 6.256311 2.666060 6.027195 5.912094 4.895317 6.811681 9.050960 1.090035 10.199356 3.303197 7.010169 4.327015 4.736984 7.909369 7.007104 9.394478 8.838583 4.651219 0.000000 5.611881 4.939501 7.055467 2.092927 2.677312 7.788686 7.141755 5.612264 6.540589 5.311775 6.862158 6.134135 4.907447 5.216450 4.033474 6.453911 4.473648 6.723166 5.865260 2.664224 6.363230 6.104493 5.317927 6.805505 8.784420 1.090131 9.854469 4.472861 7.359837 5.031482 3.974822 7.784032 6.428288 9.280802 8.404608 5.281556 1.789953 0.000000 5.861410 4.912388 7.189324 2.030529 3.728706 9.360341 7.973938 6.309900 7.711995 6.469358 8.312071 7.530874 5.914923 5.501818 4.376769 6.681421 4.754129 6.927086 6.080103 3.232790 7.278412 7.394930 6.549424 8.298148 10.404395 1.086774 11.515462 5.091189 7.564691 5.830154 4.270173 7.958975 6.610264 10.824877 10.070578 6.289665 1.791937 1.792006 0.000000 10.353115 10.665363 11.238990 10.613142 8.567060 2.646458 8.932147 8.754544 6.815021 6.537159 4.611875 4.703829 6.958411 10.650697 10.438473 11.460754 11.093118 12.033315 11.863114 9.719746 8.173617 5.891528 5.976999 3.920783 2.159343 10.294519 1.092717 8.349437 11.793234 8.204602 11.135500 12.758580 12.471044 3.076279 2.510389 6.835177 10.046175 9.561063 11.264174 0.000000 10.420429 10.738633 11.151884 11.231545 9.088962 2.646884 8.972141 8.756154 6.816868 6.523354 4.611952 4.700862 6.953930 10.986180 10.967625 11.788064 11.782858 12.525684 12.525712 10.277160 8.191983 5.886314 5.969475 3.918887 2.159379 10.941299 1.092707 8.341986 11.979591 8.223370 11.955854 13.234612 13.235397 2.510478 3.076179 6.832477 10.539369 10.340673 11.944243 1.778532 0.000000 10.620559 11.132594 11.315785 11.452183 9.295153 3.339814 8.779450 8.978097 6.810943 7.039448 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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;2.368,1.0027,-1.8216;2.7828,-1.3943,-2.4983;2.8037,2.5067,1.3234;.9329,1.3106,.9415;-5.3565,-.1213,.6648;.7743,-2.8844,-.6455;.6338,-.6872,-1.3013;-1.211,-1.8104,-.4017;-1.691,.4361,-.8025;-3.3012,-1.0271,.1475;-3.8378,1.2738,-.1919;-2.2157,2.6562,-1.0832;3.0908,-.7517,.0538;3.0344,.1797,1.1027;3.862,-1.9057,.1504;3.7859,-.0684,2.2509;4.585,-2.148,1.3167;4.5502,-1.2293,2.3608;2.136,1.3776,1.0928;.1228,-1.856,-.7754;-2.0963,-.7437,-.358;-2.5927,1.4382,-.6846;-4.1191,.0324,.1908;-5.7976,-1.4379,1.1158;2.0066,3.7214,1.398;-7.2269,-1.2839,1.5824;-.8968,2.9551,-1.6322;3.9056,-2.6008,-.6766;.0385,.1567,-1.1974;3.7546,.6453,3.0649;5.1803,-3.0491,1.3968;5.1188,-1.4106,3.2649;-5.7162,-2.1371,.282;-5.1411,-1.7676,1.9226;-2.8982,3.3957,-1.0028;1.4931,3.884,.4503;1.2855,3.641,2.2115;2.7204,4.5177,1.5919;-7.2946,-.5728,2.4093;-7.8705,-.943,.7678;-7.595,-2.2526,1.9301;-.7193,2.4018,-2.557;-.1106,2.7082,-.918;-.8578,4.0212,-1.8474;-1.5636,-2.689,-.0385; 0.2722323 0.0998067 0.0910476 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= 735 735 735 735 735 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1760.98756375058 -1760.98756375061 -0.000000000026 -1760.98756375 2 1.755131315408e+03 -1.010429897348e+04 3.602314637586e+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. 125 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 3.87D-07. 4 vectors produced by pass 7 Test12= 6.67D-14 1.00D-09 XBig12= 3.38D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 879 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 -34.257 414.416 -3.863 -13.201 313.708 402.928 -37.444 437.756 -1.610 -10.225 331.537 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT170497.300S 2022-03-24T11:43:43.000 -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 -0.53868 -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 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 0.383934 -0.279537 -0.178389 -0.028910 -0.205739 -0.158043 -0.364488 -0.468865 -0.448519 -0.362936 -0.202530 -0.384116 -0.374039 0.089669 0.813993 -0.035928 -0.194536 -0.368310 -0.325558 -0.800217 0.337836 0.260235 0.127032 0.142982 0.022517 -0.203753 -0.551099 -0.260889 0.202685 0.495443 0.188689 0.184766 0.185959 0.185774 0.185713 0.372645 0.191921 0.195347 0.185629 0.157906 0.157906 0.171779 0.180160 0.184122 0.180260 0.411498 -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 0.383934 -0.279537 -0.178389 -0.028910 -0.205739 -0.158043 -0.364488 0.026578 -0.037021 -0.362936 -0.202530 -0.384116 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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 CONF464 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 2985.9081536741 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 -0.0538213799 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.466405 0.000000 1.461801 2.525070 0.000000 4.120926 3.513290 5.461188 0.000000 3.303290 3.128758 4.750937 2.253058 0.000000 7.951492 8.192287 8.824621 8.598204 6.456301 0.000000 3.010835 4.362657 3.112435 6.087593 4.487957 6.851131 0.000000 1.683087 2.476685 2.559529 4.668852 3.018376 6.330037 2.297265 0.000000 3.919527 4.768565 4.529826 6.142561 4.017624 4.601716 2.270268 2.339702 0.000000 4.129781 4.223179 5.122652 5.386012 3.269739 3.987408 4.138639 2.629731 2.332003 0.000000 5.858164 6.335455 6.644619 7.151260 4.901358 2.304784 4.548459 4.207041 2.298800 2.374114 0.000000 6.490499 6.421933 7.501382 6.922801 4.903596 2.233089 6.226347 5.007126 4.056667 2.383924 2.386853 0.000000 5.472666 4.928472 6.587486 5.568531 3.977902 4.542521 6.311101 4.398382 4.628708 2.298434 4.032325 2.310104 0.000000 1.798549 2.667953 2.649767 3.508837 3.114129 8.492772 3.225384 2.806598 4.453450 5.000990 6.398625 7.222739 6.408271 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.26209999999975 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0.2722323 0.0998067 0.0910476 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= 736 735 735 735 736 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1760.98756375066 -1760.98756375 1 1.755131315494e+03 -1.010429897463e+04 3.602314638644e+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. PT1319S 2022-03-24T11:45:11.000 -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 -0.53868 -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 0.04389 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 0.13740 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 0.21356 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 0.24830 0.25345 0.25377 0.25605 0.25817 0.26202 0.26620 0.26685 0.26906 0.26997 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 0.41059 0.41366 0.41650 0.42175 0.42503 0.42725 0.42939 0.43333 0.43642 0.44487 0.44709 0.45610 0.46274 0.46952 0.47204 0.47464 0.47883 0.48749 0.49508 0.50377 0.50986 0.51183 0.51457 0.52091 0.52675 0.53345 0.53576 0.53797 0.54632 0.55022 0.55077 0.55541 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 0.63010 0.64439 0.64660 0.65439 0.65644 0.66504 0.67035 0.67714 0.68159 0.68359 0.68839 0.69523 0.69729 0.70276 0.70832 0.70957 0.71451 0.71586 0.72737 0.72957 0.73599 0.74045 0.74297 0.74973 0.75262 0.75484 0.76639 0.76928 0.77281 0.77974 0.78144 0.79784 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 0.91150 0.91724 0.92246 0.92645 0.93663 0.94645 0.94928 0.95681 0.96310 0.96741 0.97277 0.98656 0.98902 0.99729 1.00330 1.00836 1.01804 1.02215 1.02400 1.02717 1.03445 1.03954 1.04801 1.05874 1.06117 1.06707 1.06894 1.08229 1.08668 1.09311 1.10175 1.11024 1.11507 1.12568 1.12992 1.13874 1.14314 1.16304 1.16509 1.17200 1.17981 1.18690 1.18897 1.20349 1.20635 1.21366 1.22504 1.22881 1.24001 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 1.40652 1.41611 1.42997 1.44471 1.45340 1.46330 1.47466 1.48130 1.48232 1.49190 1.50116 1.50697 1.51302 1.52282 1.52797 1.53281 1.54015 1.55646 1.55800 1.56315 1.56884 1.57352 1.57587 1.58528 1.58792 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 1.73755 1.74200 1.74475 1.74795 1.75499 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 1.96811 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 2.10655 2.11958 2.12679 2.12955 2.13561 2.15094 2.15424 2.17682 2.19374 2.19599 2.19748 2.21963 2.24061 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 2.43511 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 2.71932 2.72497 2.73527 2.74525 2.75235 2.75945 2.76606 2.77002 2.77482 2.78386 2.79437 2.79928 2.80416 2.81204 2.81954 2.82211 2.82699 2.82935 2.83301 2.83965 2.84449 2.85437 2.85980 2.86297 2.87149 2.88713 2.89079 2.89633 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 3.09565 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 3.75184 3.76030 3.78436 3.79238 3.80749 3.81908 3.82270 3.84152 3.85559 3.87425 3.89058 3.92378 3.94527 3.95523 3.96585 3.97814 3.98780 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 5.08349 5.08692 5.09290 5.13216 5.14457 5.16110 5.18555 5.23077 5.25708 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 189.31996 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 0.383934 -0.279537 -0.178389 -0.028910 -0.205739 -0.158043 -0.364488 -0.468865 -0.448519 -0.362936 -0.202530 -0.384116 -0.374038 0.089669 0.813993 -0.035928 -0.194536 -0.368310 -0.325558 -0.800217 0.337836 0.260235 0.127032 0.142982 0.022517 -0.203753 -0.551099 -0.260889 0.202685 0.495443 0.188689 0.184766 0.185959 0.185774 0.185713 0.372645 0.191921 0.195347 0.185629 0.157906 0.157906 0.171779 0.180160 0.184122 0.180260 0.411498 -0.00000 -1.1398 3.8523 7.5466 8.5493 -153.7065 -147.7545 -168.9598 10.0871 27.6424 -10.6607 3.1004 9.0524 -12.1529 10.0871 27.6424 -10.6607 18.0247 148.2133 63.2390 -16.4438 -135.0497 129.2990 -11.1663 25.7191 23.7978 9.4531 -10667.9989 -2703.3634 -1886.1711 276.3397 160.2214 62.9850 -36.7317 196.3982 -20.2798 -2129.7267 -2053.6684 -800.4581 -205.7320 124.9942 37.2034 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 APULGAR 2022-03-24T00:00:00.000 0 Wavefunction ethametsulfuron-methyl CONF464 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1760.9875638 RMSD=2.453e-09 Dipole=-0.3917313,0.9657972,3.1980058 Quadrupole=2.9863684,8.909437,-11.8958054,3.7266217,21.3014058,-5.0010017 PG=C01 [X(C15H18N6O6S1)] 0 2.2282252845 -0.2076045533 -1.62182089 0 2.3341530449 1.2543864664 -1.6631027944 0 2.7019397696 -0.9885147385 -2.7631511762 0 2.8280228496 2.1644610416 1.6941374508 0 0.933722975 1.0832197843 1.1294992466 0 -5.3811569483 -0.1851800199 0.6853456244 0 0.6887520199 -2.7570999198 -1.1799787423 0 0.577794529 -0.4762011724 -1.4302106888 0 -1.27573914 -1.7156511387 -0.7214206345 0 -1.7226746756 0.5730809445 -0.7074834099 0 -3.3467941274 -1.0132312531 -0.0130302036 0 -3.848653707 1.3187209042 0.071829838 0 -2.2134283376 2.8148592701 -0.579468624 0 3.0475541838 -0.8178045599 -0.1415727215 0 3.017714531 -0.0885198801 1.0577064211 0 3.8004490882 -1.9814060054 -0.2633274723 0 3.7771264787 -0.5490079488 2.1328401779 0 4.53168929 -2.4390775562 0.8311038063 0 4.5232049909 -1.7217588159 2.0230587231 0 2.1392477826 1.1046348592 1.2741986444 0 0.0530764168 -1.7127747086 -1.1151342973 0 -2.1427479653 -0.6613357741 -0.4758180001 0 -2.606335292 1.5507081153 -0.4001915018 0 -4.1464318409 0.0330391985 0.2299590702 0 -5.8392356169 -1.5547160875 0.8994666337 0 2.0520814896 3.3575496343 1.995413994 0 -7.2607267841 -1.4661550859 1.4052130812 0 -0.8955711056 3.188187691 -1.0837822714 0 3.8237662322 -2.5177972421 -1.2017939624 0 -0.0023229383 0.3439779431 -1.1691098734 0 3.7663237711 0.0078139585 3.061678614 0 5.1127951755 -3.3483824808 0.7407624593 0 5.0982517617 -2.0701463942 2.8724572791 0 -5.7783418827 -2.0943760176 -0.046905188 0 -5.179798531 -2.0329532897 1.6254027062 0 -2.8826713119 3.5377354075 -0.3589505301 0 1.5313317954 3.6945473189 1.0990715914 0 1.3383262698 3.1432229615 2.7910293668 0 2.7809281423 4.0958419443 2.3191171707 0 -7.307929629 -0.9137284715 2.3468213214 0 -7.9072158111 -0.9756731113 0.6734426471 0 -7.6412145702 -2.476043737 1.5788995224 0 -0.7371714844 2.8068996573 -2.0949170543 0 -0.1061153355 2.8060567803 -0.4359007074 0 -0.8411628995 4.2749403531 -1.105361842 0 -1.6390677824 -2.6398818799 -0.5165416335 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:2.2282,-.2076,-1.6218;2.3342,1.2544,-1.6631;2.7019,-.9885,-2.7632;2.828,2.1645,1.6941;.9337,1.0832,1.1295;-5.3812,-.1852,.6853;.6888,-2.7571,-1.18;.5778,-.4762,-1.4302;-1.2757,-1.7157,-.7214;-1.7227,.5731,-.7075;-3.3468,-1.0132,-.013;-3.8487,1.3187,.0718;-2.2134,2.8149,-.5795;3.0476,-.8178,-.1416;3.0177,-.0885,1.0577;3.8004,-1.9814,-.2633;3.7771,-.549,2.1328;4.5317,-2.4391,.8311;4.5232,-1.7218,2.0231;2.1392,1.1046,1.2742;.0531,-1.7128,-1.1151;-2.1427,-.6613,-.4758;-2.6063,1.5507,-.4002;-4.1464,.033,.23;-5.8392,-1.5547,.8995;2.0521,3.3575,1.9954;-7.2607,-1.4662,1.4052;-.8956,3.1882,-1.0838;3.8238,-2.5178,-1.2018;-.0023,.344,-1.1691;3.7663,.0078,3.0617;5.1128,-3.3484,.7408;5.0983,-2.0701,2.8725;-5.7783,-2.0944,-.0469;-5.1798,-2.033,1.6254;-2.8827,3.5377,-.359;1.5313,3.6945,1.0991;1.3383,3.1432,2.791;2.7809,4.0958,2.3191;-7.3079,-.9137,2.3468;-7.9072,-.9757,.6734;-7.6412,-2.476,1.5789;-.7372,2.8069,-2.0949;-.1061,2.8061,-.4359;-.8412,4.2749,-1.1054;-1.6391,-2.6399,-.5165; 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 CONF464 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 2985.9081536741 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 -0.0538213799 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.466405 0.000000 1.461801 2.525070 0.000000 4.120926 3.513290 5.461188 0.000000 3.303290 3.128758 4.750937 2.253058 0.000000 7.951492 8.192287 8.824621 8.598204 6.456301 0.000000 3.010835 4.362657 3.112435 6.087593 4.487957 6.851131 0.000000 1.683087 2.476685 2.559529 4.668852 3.018376 6.330037 2.297265 0.000000 3.919527 4.768565 4.529826 6.142561 4.017624 4.601716 2.270268 2.339702 0.000000 4.129781 4.223179 5.122652 5.386012 3.269739 3.987408 4.138639 2.629731 2.332003 0.000000 5.858164 6.335455 6.644619 7.151260 4.901358 2.304784 4.548459 4.207041 2.298800 2.374114 0.000000 6.490499 6.421933 7.501382 6.922801 4.903596 2.233089 6.226347 5.007126 4.056667 2.383924 2.386853 0.000000 5.472666 4.928472 6.587486 5.568531 3.977902 4.542521 6.311101 4.398382 4.628708 2.298434 4.032325 2.310104 0.000000 1.798549 2.667953 2.649767 3.508837 3.114129 8.492772 3.225384 2.806598 4.453450 5.000990 6.398625 7.222739 6.408271 0.000000 2.795951 3.110218 3.938103 2.348819 2.391892 8.407677 4.189585 3.506171 4.924083 5.101461 6.519857 7.078085 6.202806 1.403929 0.000000 2.731989 3.818344 2.905456 4.686736 4.421540 9.403632 3.335357 3.743362 5.103740 6.101440 7.216862 8.337382 7.698755 1.391274 2.437380 0.000000 4.075921 4.443376 5.031891 2.907950 3.428674 9.279104 5.038700 4.789192 5.919401 6.290813 7.454563 8.117185 7.386404 2.403639 1.394514 2.791761 0.000000 4.037605 4.969095 4.286115 4.983962 5.043905 10.166898 4.348995 4.959810 6.054742 7.110374 8.050845 9.215622 8.665459 2.403598 2.805101 1.393541 2.415832 0.000000 4.565604 5.218925 5.173245 4.252592 4.642277 10.111723 5.102393 5.389132 6.415603 7.192577 8.159936 9.118104 8.528557 2.771337 2.421957 2.411919 1.394285 1.391177 0.000000 3.180695 2.947567 4.582367 1.331913 1.214367 7.652899 4.799992 3.500144 4.857844 4.373106 6.019881 6.111177 5.030580 2.554448 1.497395 3.827169 2.480816 4.298605 3.772604 0.000000 2.693240 3.782542 3.202653 5.534012 3.692087 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2.341909 2.555776 3.410211 4.418507 2.589646 5.714094 3.177166 1.037981 2.462537 1.795883 3.789990 4.157441 3.367776 3.421596 3.777088 4.548508 5.097503 5.683619 5.910805 3.336867 2.058206 2.464291 2.971248 4.384942 6.477160 4.828706 7.911267 2.982399 4.778052 0.000000 4.934300 5.092015 6.004517 2.720607 3.593528 9.453074 5.925188 5.529743 6.534873 6.682456 7.816189 8.285261 7.542870 3.385128 2.141402 3.874768 1.083009 3.398312 2.154767 2.654332 5.847598 6.919449 7.414570 8.404224 9.969124 3.911045 11.247769 7.002349 4.955725 5.675850 0.000000 4.875144 5.889389 4.864012 6.043224 6.103676 10.960472 4.859117 5.790404 6.754048 8.012424 8.808279 10.126050 9.664477 3.383424 3.887997 2.144545 3.399763 1.082904 2.153556 5.381069 5.632079 7.832190 9.213460 9.870573 11.099072 7.477409 12.533488 9.064005 2.474872 6.591325 4.296940 0.000000 5.648420 6.266105 6.218707 4.947148 5.506807 10.869892 6.028087 6.441129 7.325939 8.144180 8.986763 9.968704 9.446679 3.854620 3.398352 3.394895 2.146222 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5.470584 6.878849 2.143859 9.075030 4.376397 8.268627 10.609216 10.275479 6.340580 6.344054 0.000000 4.807880 3.772070 6.182084 2.092050 2.679010 7.937629 6.894038 4.970075 6.361139 4.857546 6.869939 5.970261 4.196972 4.919293 4.064805 6.262705 4.911215 6.833396 6.256311 2.666060 6.027195 5.912094 4.895317 6.811681 9.050960 1.090035 10.199356 3.303197 7.010169 4.327015 4.736984 7.909369 7.007104 9.394478 8.838583 4.651219 0.000000 5.611881 4.939501 7.055467 2.092927 2.677312 7.788686 7.141755 5.612264 6.540589 5.311775 6.862158 6.134135 4.907447 5.216450 4.033474 6.453911 4.473648 6.723166 5.865260 2.664224 6.363230 6.104493 5.317927 6.805505 8.784420 1.090131 9.854469 4.472861 7.359837 5.031482 3.974822 7.784032 6.428288 9.280802 8.404608 5.281556 1.789953 0.000000 5.861410 4.912388 7.189324 2.030529 3.728706 9.360341 7.973938 6.309900 7.711995 6.469358 8.312071 7.530874 5.914923 5.501818 4.376769 6.681421 4.754129 6.927086 6.080103 3.232790 7.278412 7.394930 6.549424 8.298148 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7.308027 2.872375 2.413874 3.551503 4.193887 8.570092 8.740097 9.420070 1.774984 0.000000 5.457205 4.417856 6.557881 5.074864 4.281577 6.611418 7.196930 4.969136 6.018592 3.826112 5.952826 4.378358 2.071597 6.479742 6.213661 7.835525 7.421929 8.814504 8.632720 4.959435 6.054130 5.143663 3.321828 5.540903 7.936307 4.339041 8.970728 1.088328 8.240883 4.019973 7.536679 9.847479 9.558233 8.127992 8.128367 2.295290 3.290154 4.605738 4.987853 8.981031 8.981213 9.950967 1.773465 1.773723 0.000000 4.700380 5.680353 5.159323 6.922695 4.815619 4.633932 2.423352 3.229672 1.013995 3.219717 2.411606 4.571541 5.485258 5.042320 5.538351 5.485075 6.381703 6.319392 6.728011 5.612827 2.020196 2.042057 4.302347 3.740140 4.563340 7.476877 6.055892 5.902622 5.506998 3.465285 7.002300 6.904378 7.563160 4.201396 4.182471 6.303518 7.265441 7.297205 8.540919 6.581371 6.593583 6.359519 5.742135 5.658153 6.985566 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;2.368,1.0027,-1.8216;2.7828,-1.3943,-2.4983;2.8037,2.5067,1.3234;.9329,1.3106,.9415;-5.3565,-.1213,.6648;.7743,-2.8844,-.6455;.6338,-.6872,-1.3013;-1.211,-1.8104,-.4017;-1.691,.4361,-.8025;-3.3012,-1.0271,.1475;-3.8378,1.2738,-.1919;-2.2157,2.6562,-1.0832;3.0908,-.7517,.0538;3.0344,.1797,1.1027;3.862,-1.9057,.1504;3.7859,-.0684,2.2509;4.585,-2.148,1.3167;4.5502,-1.2293,2.3608;2.136,1.3776,1.0928;.1228,-1.856,-.7754;-2.0963,-.7437,-.358;-2.5927,1.4382,-.6846;-4.1191,.0324,.1908;-5.7976,-1.4379,1.1158;2.0066,3.7214,1.398;-7.2269,-1.2839,1.5824;-.8968,2.9551,-1.6322;3.9056,-2.6008,-.6766;.0385,.1567,-1.1974;3.7546,.6453,3.0649;5.1803,-3.0491,1.3968;5.1188,-1.4106,3.2649;-5.7162,-2.1371,.282;-5.1411,-1.7676,1.9226;-2.8982,3.3957,-1.0028;1.4931,3.884,.4503;1.2855,3.641,2.2115;2.7204,4.5177,1.5919;-7.2946,-.5728,2.4093;-7.8705,-.943,.7678;-7.595,-2.2526,1.9301;-.7193,2.4018,-2.557;-.1106,2.7082,-.918;-.8578,4.0212,-1.8474;-1.5636,-2.689,-.0385; 0.2722323 0.0998067 0.0910476 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= 736 735 735 735 736 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1760.98756375066 -1760.98756375068 -0.000000000021 -1760.98756375 2 1.755131315408e+03 -1.010429897422e+04 3.602314638328e+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 -1760.82341344 2 Singlet-A 4.8784 254.15 0.0262 0.000 106 108 -0.14062 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 -0.18006 104 110 -0.17003 105 108 -0.12094 105 110 -0.11126 106 108 0.58088 106 110 -0.11754 107 109 0.14405 4 Singlet-A 5.1335 241.52 0.0650 0.000 100 108 0.23872 104 108 0.25949 105 108 0.50440 106 108 0.17747 106 110 0.20036 5 Singlet-A 5.2395 236.63 0.0297 0.000 100 108 -0.33717 101 108 -0.16272 104 108 -0.32081 105 108 0.43845 106 110 -0.13595 6 Singlet-A 5.3046 233.73 0.0010 0.000 107 109 -0.14714 107 110 0.68461 7 Singlet-A 5.3578 231.41 0.0757 0.000 100 108 -0.44350 104 108 0.46089 106 108 0.18063 8 Singlet-A 5.3649 231.10 0.0022 0.000 102 109 0.10752 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 0.50760 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 -0.15938 102 109 -0.13475 103 108 -0.41956 103 109 0.45718 103 110 0.11842 105 109 0.12848 PT66972.300S 2022-03-24T12:55:07.000 -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 -0.53868 -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 0.04389 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 0.13740 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 0.21356 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 0.24830 0.25345 0.25377 0.25605 0.25817 0.26202 0.26620 0.26685 0.26906 0.26997 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 0.41059 0.41366 0.41650 0.42175 0.42503 0.42725 0.42939 0.43333 0.43642 0.44487 0.44709 0.45610 0.46274 0.46952 0.47204 0.47464 0.47883 0.48749 0.49508 0.50377 0.50986 0.51183 0.51457 0.52091 0.52675 0.53345 0.53576 0.53797 0.54632 0.55022 0.55077 0.55541 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 0.63010 0.64439 0.64660 0.65439 0.65644 0.66504 0.67035 0.67714 0.68159 0.68359 0.68839 0.69523 0.69729 0.70276 0.70832 0.70957 0.71451 0.71586 0.72737 0.72957 0.73599 0.74045 0.74297 0.74973 0.75262 0.75484 0.76639 0.76928 0.77281 0.77974 0.78144 0.79784 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 0.91150 0.91724 0.92246 0.92645 0.93663 0.94645 0.94928 0.95681 0.96310 0.96741 0.97277 0.98656 0.98902 0.99729 1.00330 1.00836 1.01804 1.02215 1.02400 1.02717 1.03445 1.03954 1.04801 1.05874 1.06117 1.06707 1.06894 1.08229 1.08668 1.09311 1.10175 1.11024 1.11507 1.12568 1.12992 1.13874 1.14314 1.16304 1.16509 1.17200 1.17981 1.18690 1.18897 1.20349 1.20635 1.21366 1.22504 1.22881 1.24001 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 1.40652 1.41611 1.42997 1.44471 1.45340 1.46330 1.47466 1.48130 1.48232 1.49190 1.50116 1.50697 1.51302 1.52282 1.52797 1.53281 1.54015 1.55646 1.55800 1.56315 1.56884 1.57352 1.57587 1.58528 1.58792 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 1.73755 1.74200 1.74475 1.74795 1.75499 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 1.96811 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 2.10655 2.11958 2.12679 2.12955 2.13561 2.15094 2.15424 2.17682 2.19374 2.19599 2.19748 2.21963 2.24061 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 2.43511 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 2.71932 2.72497 2.73527 2.74525 2.75235 2.75945 2.76606 2.77002 2.77482 2.78386 2.79437 2.79928 2.80416 2.81204 2.81954 2.82211 2.82699 2.82935 2.83301 2.83965 2.84449 2.85437 2.85980 2.86297 2.87149 2.88713 2.89079 2.89633 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 3.09565 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 3.75184 3.76030 3.78436 3.79238 3.80749 3.81908 3.82270 3.84152 3.85559 3.87425 3.89058 3.92378 3.94527 3.95523 3.96585 3.97814 3.98780 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 5.08349 5.08692 5.09290 5.13216 5.14457 5.16110 5.18555 5.23077 5.25708 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 189.31996 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 0.383934 -0.279537 -0.178389 -0.028910 -0.205739 -0.158043 -0.364488 -0.468865 -0.448519 -0.362936 -0.202530 -0.384116 -0.374038 0.089669 0.813993 -0.035928 -0.194536 -0.368310 -0.325558 -0.800217 0.337836 0.260235 0.127032 0.142982 0.022517 -0.203753 -0.551099 -0.260889 0.202685 0.495443 0.188689 0.184766 0.185959 0.185774 0.185713 0.372645 0.191921 0.195347 0.185629 0.157906 0.157906 0.171779 0.180160 0.184122 0.180260 0.411498 -0.00000 -1.1398 3.8523 7.5466 8.5493 -153.7065 -147.7545 -168.9598 10.0871 27.6424 -10.6607 3.1004 9.0524 -12.1529 10.0871 27.6424 -10.6607 18.0247 148.2133 63.2390 -16.4437 -135.0497 129.2990 -11.1663 25.7191 23.7978 9.4531 -10667.9988 -2703.3634 -1886.1711 276.3397 160.2214 62.9850 -36.7317 196.3982 -20.2798 -2129.7267 -2053.6684 -800.4581 -205.7320 124.9942 37.2034 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 APULGAR 2022-03-24T00:00:00.000 0 Electronic spectrum ethametsulfuron-methyl CONF464 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1760.9875638 RMSD=5.708e-10 PG=C01 [X(C15H18N6O6S1)] 0 2.2282252845 -0.2076045533 -1.62182089 0 2.3341530449 1.2543864664 -1.6631027944 0 2.7019397696 -0.9885147385 -2.7631511762 0 2.8280228496 2.1644610416 1.6941374508 0 0.933722975 1.0832197843 1.1294992466 0 -5.3811569483 -0.1851800199 0.6853456244 0 0.6887520199 -2.7570999198 -1.1799787423 0 0.577794529 -0.4762011724 -1.4302106888 0 -1.27573914 -1.7156511387 -0.7214206345 0 -1.7226746756 0.5730809445 -0.7074834099 0 -3.3467941274 -1.0132312531 -0.0130302036 0 -3.848653707 1.3187209042 0.071829838 0 -2.2134283376 2.8148592701 -0.579468624 0 3.0475541838 -0.8178045599 -0.1415727215 0 3.017714531 -0.0885198801 1.0577064211 0 3.8004490882 -1.9814060054 -0.2633274723 0 3.7771264787 -0.5490079488 2.1328401779 0 4.53168929 -2.4390775562 0.8311038063 0 4.5232049909 -1.7217588159 2.0230587231 0 2.1392477826 1.1046348592 1.2741986444 0 0.0530764168 -1.7127747086 -1.1151342973 0 -2.1427479653 -0.6613357741 -0.4758180001 0 -2.606335292 1.5507081153 -0.4001915018 0 -4.1464318409 0.0330391985 0.2299590702 0 -5.8392356169 -1.5547160875 0.8994666337 0 2.0520814896 3.3575496343 1.995413994 0 -7.2607267841 -1.4661550859 1.4052130812 0 -0.8955711056 3.188187691 -1.0837822714 0 3.8237662322 -2.5177972421 -1.2017939624 0 -0.0023229383 0.3439779431 -1.1691098734 0 3.7663237711 0.0078139585 3.061678614 0 5.1127951755 -3.3483824808 0.7407624593 0 5.0982517617 -2.0701463942 2.8724572791 0 -5.7783418827 -2.0943760176 -0.046905188 0 -5.179798531 -2.0329532897 1.6254027062 0 -2.8826713119 3.5377354075 -0.3589505301 0 1.5313317954 3.6945473189 1.0990715914 0 1.3383262698 3.1432229615 2.7910293668 0 2.7809281423 4.0958419443 2.3191171707 0 -7.307929629 -0.9137284715 2.3468213214 0 -7.9072158111 -0.9756731113 0.6734426471 0 -7.6412145702 -2.476043737 1.5788995224 0 -0.7371714844 2.8068996573 -2.0949170543 0 -0.1061153355 2.8060567803 -0.4359007074 0 -0.8411628995 4.2749403531 -1.105361842 0 -1.6390677824 -2.6398818799 -0.5165416335 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:2.2282,-.2076,-1.6218;2.3342,1.2544,-1.6631;2.7019,-.9885,-2.7632;2.828,2.1645,1.6941;.9337,1.0832,1.1295;-5.3812,-.1852,.6853;.6888,-2.7571,-1.18;.5778,-.4762,-1.4302;-1.2757,-1.7157,-.7214;-1.7227,.5731,-.7075;-3.3468,-1.0132,-.013;-3.8487,1.3187,.0718;-2.2134,2.8149,-.5795;3.0476,-.8178,-.1416;3.0177,-.0885,1.0577;3.8004,-1.9814,-.2633;3.7771,-.549,2.1328;4.5317,-2.4391,.8311;4.5232,-1.7218,2.0231;2.1392,1.1046,1.2742;.0531,-1.7128,-1.1151;-2.1427,-.6613,-.4758;-2.6063,1.5507,-.4002;-4.1464,.033,.23;-5.8392,-1.5547,.8995;2.0521,3.3575,1.9954;-7.2607,-1.4662,1.4052;-.8956,3.1882,-1.0838;3.8238,-2.5178,-1.2018;-.0023,.344,-1.1691;3.7663,.0078,3.0617;5.1128,-3.3484,.7408;5.0983,-2.0701,2.8725;-5.7783,-2.0944,-.0469;-5.1798,-2.033,1.6254;-2.8827,3.5377,-.359;1.5313,3.6945,1.0991;1.3383,3.1432,2.791;2.7809,4.0958,2.3191;-7.3079,-.9137,2.3468;-7.9072,-.9757,.6734;-7.6412,-2.476,1.5789;-.7372,2.8069,-2.0949;-.1061,2.8061,-.4359;-.8412,4.2749,-1.1054;-1.6391,-2.6399,-.5165; 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 CONF464 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 2985.9081536741 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 -0.0538213799 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.466405 0.000000 1.461801 2.525070 0.000000 4.120926 3.513290 5.461188 0.000000 3.303290 3.128758 4.750937 2.253058 0.000000 7.951492 8.192287 8.824621 8.598204 6.456301 0.000000 3.010835 4.362657 3.112435 6.087593 4.487957 6.851131 0.000000 1.683087 2.476685 2.559529 4.668852 3.018376 6.330037 2.297265 0.000000 3.919527 4.768565 4.529826 6.142561 4.017624 4.601716 2.270268 2.339702 0.000000 4.129781 4.223179 5.122652 5.386012 3.269739 3.987408 4.138639 2.629731 2.332003 0.000000 5.858164 6.335455 6.644619 7.151260 4.901358 2.304784 4.548459 4.207041 2.298800 2.374114 0.000000 6.490499 6.421933 7.501382 6.922801 4.903596 2.233089 6.226347 5.007126 4.056667 2.383924 2.386853 0.000000 5.472666 4.928472 6.587486 5.568531 3.977902 4.542521 6.311101 4.398382 4.628708 2.298434 4.032325 2.310104 0.000000 1.798549 2.667953 2.649767 3.508837 3.114129 8.492772 3.225384 2.806598 4.453450 5.000990 6.398625 7.222739 6.408271 0.000000 2.795951 3.110218 3.938103 2.348819 2.391892 8.407677 4.189585 3.506171 4.924083 5.101461 6.519857 7.078085 6.202806 1.403929 0.000000 2.731989 3.818344 2.905456 4.686736 4.421540 9.403632 3.335357 3.743362 5.103740 6.101440 7.216862 8.337382 7.698755 1.391274 2.437380 0.000000 4.075921 4.443376 5.031891 2.907950 3.428674 9.279104 5.038700 4.789192 5.919401 6.290813 7.454563 8.117185 7.386404 2.403639 1.394514 2.791761 0.000000 4.037605 4.969095 4.286115 4.983962 5.043905 10.166898 4.348995 4.959810 6.054742 7.110374 8.050845 9.215622 8.665459 2.403598 2.805101 1.393541 2.415832 0.000000 4.565604 5.218925 5.173245 4.252592 4.642277 10.111723 5.102393 5.389132 6.415603 7.192577 8.159936 9.118104 8.528557 2.771337 2.421957 2.411919 1.394285 1.391177 0.000000 3.180695 2.947567 4.582367 1.331913 1.214367 7.652899 4.799992 3.500144 4.857844 4.373106 6.019881 6.111177 5.030580 2.554448 1.497395 3.827169 2.480816 4.298605 3.772604 0.000000 2.693240 3.782542 3.202653 5.534012 3.692087 5.925046 1.224297 1.379752 1.385918 2.923116 3.641856 5.081569 5.091508 3.273483 4.018522 3.852342 5.076637 4.936935 5.461720 4.242502 0.000000 4.541432 5.012213 5.367489 6.115750 3.883966 3.473085 3.592417 2.889030 1.386941 1.324355 1.337060 2.670329 3.478458 5.203406 5.413888 6.091743 6.470134 7.029689 7.197486 4.951434 2.517120 0.000000 5.287440 5.107952 6.341058 5.856207 3.884651 3.448381 5.479314 3.912542 3.541578 1.353159 2.696657 1.349065 1.335887 6.135406 6.036760 7.317202 7.181479 8.269575 8.210452 5.052041 4.270121 2.261365 0.000000 6.642534 6.861002 7.543373 7.438400 5.264981 1.333995 5.757760 5.033270 3.493411 2.654250 1.339084 1.329155 3.482843 7.253648 7.212831 8.213053 8.169609 9.043369 9.025360 6.461310 4.742680 2.234956 2.252178 0.000000 8.558944 9.014549 9.310587 9.464943 7.272179 1.459902 6.955893 6.911502 4.845480 4.904680 2.708897 3.592219 5.867446 8.977852 8.978883 9.718934 9.747157 10.408787 10.424516 8.418359 6.229201 4.043953 4.667378 2.415531 0.000000 5.081903 4.229374 6.477232 1.454755 2.678266 8.337880 7.023584 5.348464 6.647778 5.413659 7.230867 6.532662 5.011897 4.794920 3.699613 6.055010 4.272687 6.411315 5.648592 2.367145 6.275326 6.313083 5.541160 7.251949 9.359719 0.000000 10.039278 10.434444 10.810094 10.726030 8.586288 2.385768 8.458367 8.394168 6.356485 6.268332 4.187532 4.601705 6.909506 10.443829 10.376174 11.198175 11.099766 11.846403 11.802886 9.746058 7.739812 5.511780 5.833036 3.650704 1.511377 10.504516 0.000000 4.645320 3.808716 5.762570 4.757101 3.560312 5.884718 6.153518 3.964665 4.931883 2.768481 4.980655 3.681174 1.459607 5.699471 5.535033 7.032101 6.793187 8.049103 7.945009 4.371658 4.992028 4.091931 2.464822 4.716882 7.132197 4.266004 8.268810 0.000000 2.838867 4.081804 2.456631 5.594771 5.172485 9.681581 3.144210 3.841435 5.184511 6.368742 7.422521 8.672198 8.079123 2.148616 3.414154 1.081193 3.872737 2.154072 3.394491 4.700017 3.856640 6.290690 7.651242 8.490038 9.935614 6.919589 11.435402 7.405696 0.000000 2.341909 2.555776 3.410211 4.418507 2.589646 5.714094 3.177166 1.037981 2.462537 1.795883 3.789990 4.157441 3.367776 3.421596 3.777088 4.548508 5.097503 5.683619 5.910805 3.336867 2.058206 2.464291 2.971248 4.384942 6.477160 4.828706 7.911267 2.982399 4.778052 0.000000 4.934300 5.092015 6.004517 2.720607 3.593528 9.453074 5.925188 5.529743 6.534873 6.682456 7.816189 8.285261 7.542870 3.385128 2.141402 3.874768 1.083009 3.398312 2.154767 2.654332 5.847598 6.919449 7.414570 8.404224 9.969124 3.911045 11.247769 7.002349 4.955725 5.675850 0.000000 4.875144 5.889389 4.864012 6.043224 6.103676 10.960472 4.859117 5.790404 6.754048 8.012424 8.808279 10.126050 9.664477 3.383424 3.887997 2.144545 3.399763 1.082904 2.153556 5.381069 5.632079 7.832190 9.213460 9.870573 11.099072 7.477409 12.533488 9.064005 2.474872 6.591325 4.296940 0.000000 5.648420 6.266105 6.218707 4.947148 5.506807 10.869892 6.028087 6.441129 7.325939 8.144180 8.986763 9.968704 9.446679 3.854620 3.398352 3.394895 2.146222 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7.308027 2.872375 2.413874 3.551503 4.193887 8.570092 8.740097 9.420070 1.774984 0.000000 5.457205 4.417856 6.557881 5.074864 4.281577 6.611418 7.196930 4.969136 6.018592 3.826112 5.952826 4.378358 2.071597 6.479742 6.213661 7.835525 7.421929 8.814504 8.632720 4.959435 6.054130 5.143663 3.321828 5.540903 7.936307 4.339041 8.970728 1.088328 8.240883 4.019973 7.536679 9.847479 9.558233 8.127992 8.128367 2.295290 3.290154 4.605738 4.987853 8.981031 8.981213 9.950967 1.773465 1.773723 0.000000 4.700380 5.680353 5.159323 6.922695 4.815619 4.633932 2.423352 3.229672 1.013995 3.219717 2.411606 4.571541 5.485258 5.042320 5.538351 5.485075 6.381703 6.319392 6.728011 5.612827 2.020196 2.042057 4.302347 3.740140 4.563340 7.476877 6.055892 5.902622 5.506998 3.465285 7.002300 6.904378 7.563160 4.201396 4.182471 6.303518 7.265441 7.297205 8.540919 6.581371 6.593583 6.359519 5.742135 5.658153 6.985566 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;2.368,1.0027,-1.8216;2.7828,-1.3943,-2.4983;2.8037,2.5067,1.3234;.9329,1.3106,.9415;-5.3565,-.1213,.6648;.7743,-2.8844,-.6455;.6338,-.6872,-1.3013;-1.211,-1.8104,-.4017;-1.691,.4361,-.8025;-3.3012,-1.0271,.1475;-3.8378,1.2738,-.1919;-2.2157,2.6562,-1.0832;3.0908,-.7517,.0538;3.0344,.1797,1.1027;3.862,-1.9057,.1504;3.7859,-.0684,2.2509;4.585,-2.148,1.3167;4.5502,-1.2293,2.3608;2.136,1.3776,1.0928;.1228,-1.856,-.7754;-2.0963,-.7437,-.358;-2.5927,1.4382,-.6846;-4.1191,.0324,.1908;-5.7976,-1.4379,1.1158;2.0066,3.7214,1.398;-7.2269,-1.2839,1.5824;-.8968,2.9551,-1.6322;3.9056,-2.6008,-.6766;.0385,.1567,-1.1974;3.7546,.6453,3.0649;5.1803,-3.0491,1.3968;5.1188,-1.4106,3.2649;-5.7162,-2.1371,.282;-5.1411,-1.7676,1.9226;-2.8982,3.3957,-1.0028;1.4931,3.884,.4503;1.2855,3.641,2.2115;2.7204,4.5177,1.5919;-7.2946,-.5728,2.4093;-7.8705,-.943,.7678;-7.595,-2.2526,1.9301;-.7193,2.4018,-2.557;-.1106,2.7082,-.918;-.8578,4.0212,-1.8474;-1.5636,-2.689,-.0385; 0.2722323 0.0998067 0.0910476 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= 1363 1363 1363 1363 1363 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1760.99309694451 -1761.13152835288 -0.138431408371 -1761.12810840617 0.003419946713 -1761.13429028345 -0.006181877280 -1761.13442550024 -0.000135216793 -1761.13444040522 -0.000014904975 -1761.13444235186 -0.000001946650 -1761.13444251594 -0.000000164074 -1761.13444254143 -0.000000025492 -1761.13444254271 -0.000000001281 -1761.13444254282 -0.000000000105 -1761.13444254309 -0.000000000276 -1761.13444254 12 1.754549384979e+03 -1.010486702006e+04 3.603317735799e+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 1.27238 1.27471 1.28035 1.28086 1.28591 1.29083 1.29113 1.29527 1.29890 1.30175 1.30590 1.30964 1.31516 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 1.47021 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 1.53358 1.53624 1.54626 1.55439 1.55599 1.56518 1.57274 1.57872 1.58616 1.60428 1.61020 1.61240 1.62174 1.63041 1.63572 1.64610 1.64916 1.65180 1.65519 1.66597 1.67061 1.67369 1.68116 1.68636 1.68784 1.70282 1.71191 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 1.82342 1.83125 1.84788 1.84900 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 2.07023 2.08355 2.08699 2.09956 2.10888 2.11362 2.11724 2.12243 2.13736 2.14285 2.14575 2.15089 2.16382 2.17236 2.17782 2.17947 2.18421 2.18726 2.19811 2.20070 2.20701 2.21047 2.22714 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 2.42550 2.43020 2.44058 2.44640 2.45303 2.46427 2.47008 2.47647 2.49103 2.49426 2.50734 2.51870 2.53073 2.54596 2.55026 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 2.85484 2.85759 2.86252 2.87287 2.88261 2.89187 2.89375 2.89667 2.90553 2.90714 2.91555 2.92093 2.92589 2.93138 2.93586 2.94785 2.94914 2.95609 2.96190 2.97051 2.97578 2.98757 2.98819 2.99253 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 3.09990 3.11086 3.11358 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 3.36300 3.36971 3.37437 3.37745 3.38293 3.41201 3.42449 3.42563 3.43670 3.44244 3.44678 3.45876 3.46318 3.47023 3.47922 3.48823 3.49815 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 3.58768 3.59793 3.60207 3.60658 3.61220 3.62408 3.62826 3.64023 3.64244 3.65544 3.65755 3.66387 3.66704 3.66849 3.67173 3.68949 3.69590 3.70167 3.70702 3.71627 3.72087 3.72882 3.73140 3.73669 3.74534 3.75300 3.76236 3.77145 3.77350 3.78437 3.79514 3.80300 3.81136 3.81385 3.83083 3.83457 3.83937 3.85260 3.86302 3.87779 3.88385 3.89237 3.90485 3.91414 3.91786 3.92974 3.94123 3.94617 3.94828 3.96336 3.96773 3.98165 3.99465 4.00757 4.02092 4.03256 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 4.19479 4.19986 4.20777 4.21626 4.22186 4.22841 4.23689 4.24602 4.24998 4.25458 4.25752 4.26697 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 4.36989 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 4.59394 4.59896 4.60323 4.60782 4.61427 4.62188 4.63500 4.63807 4.64709 4.65665 4.66637 4.67462 4.68837 4.69725 4.70662 4.72089 4.72889 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 5.20060 5.21248 5.23205 5.23447 5.24774 5.25328 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 5.67225 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 5.91920 5.94819 5.96404 5.98072 5.98279 5.99164 6.05058 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 7.30463 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 7.96726 7.97099 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 10.32844 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 14.37079 14.38680 14.40503 14.41008 14.41419 14.42283 14.43739 14.44362 14.45358 14.46260 14.47290 14.48104 14.49867 14.50031 14.51264 14.54036 14.54108 14.66548 14.67482 14.70868 14.77250 14.78737 14.85956 14.95267 15.04187 15.07993 15.09313 15.13530 15.22860 17.87417 17.97398 18.28287 23.97901 24.25279 24.29522 24.38323 24.51683 24.92517 24.95162 25.09237 25.12386 25.16876 25.22607 25.26745 25.35266 25.38487 25.77514 35.96953 36.15216 36.18670 36.30662 36.31302 36.45422 50.08686 50.18712 50.23851 50.29274 50.46829 50.49348 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 0.942324 -0.552831 -0.602036 -0.579679 -0.649746 -0.624459 -0.826932 -0.631922 -1.014303 -1.045498 -1.047594 -1.130540 -0.897927 0.215359 0.628245 -0.230178 -0.478615 -0.200866 -0.307772 0.575813 1.374957 1.534831 1.283009 1.148436 0.214728 -0.065909 -0.514280 -0.232735 0.175565 0.468634 0.165621 0.166035 0.166228 0.180465 0.179552 0.276750 0.200615 0.181671 0.164566 0.155725 0.156177 0.161430 0.181263 0.298963 0.157485 0.279374 -0.00000 -1.1895 3.9507 7.3044 8.3891 -152.1112 -147.1751 -167.9019 10.0442 26.9676 -10.4110 3.6182 8.5543 -12.1725 10.0442 26.9676 -10.4110 13.8932 146.9648 59.0756 -15.0510 -129.5885 126.8549 -10.2960 24.8641 21.5539 9.9592 -10602.6061 -2707.3897 -1875.0895 271.8291 147.2393 61.4267 -34.7924 186.4137 -16.7284 -2125.1675 -2046.8680 -796.2524 -197.6083 121.3514 35.0005 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 APULGAR 2022-03-24T00:00:00.000 0 Single Point ethametsulfuron-methyl CONF464 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1761.1344425 RMSD=4.854e-09 Dipole=-0.4116679,1.0212399,3.1114425 Quadrupole=3.3594395,8.4835729,-11.8430125,3.7750196,20.7992469,-4.8833846 PG=C01 [X(C15H18N6O6S1)] 0 2.2282252845 -0.2076045533 -1.62182089 0 2.3341530449 1.2543864664 -1.6631027944 0 2.7019397696 -0.9885147385 -2.7631511762 0 2.8280228496 2.1644610416 1.6941374508 0 0.933722975 1.0832197843 1.1294992466 0 -5.3811569483 -0.1851800199 0.6853456244 0 0.6887520199 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