Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization bupirimate CONF40 octanol EM64L-G16RevC.01 19-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 85 85 614 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C13H24N4O3S)] C1[X(C13H24N4O3S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 292.2290999999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.156,-.4364,-.0053;-.5372,-.6754,-.2222;-2.6153,.4313,-1.0582;-2.3761,-.1208,1.3815;2.0729,2.3874,.0369;-.1133,1.5151,.2527;-2.6785,-1.9443,-.2948;.3372,3.7057,.7432;2.1321,-1.2848,-.8738;2.4079,-2.1969,.3235;1.6669,.0836,-.4728;2.8624,-3.5894,-.0919;2.508,1.1955,-.352;.347,.3568,-.1365;3.0818,-4.5164,1.0935;.7756,2.5069,.3291;3.9659,1.0919,-.6714;-1.0473,4.0104,1.0267;-2.64,-2.4261,-1.6705;-2.4135,-2.9655,.7116;-1.9029,4.2173,-.2125;3.0369,-1.2037,-1.4802;1.3888,-1.7581,-1.521;1.5044,-2.2763,.9359;3.1679,-1.7375,.9643;2.117,-4.0275,-.7633;3.7862,-3.5122,-.6736;3.4102,-5.5062,.7727;3.8411,-4.1241,1.773;2.1636,-4.6476,1.67;4.4497,.3042,-.0916;4.4682,2.0328,-.4576;4.1234,.8555,-1.7255;1.0041,4.4587,.7149;-1.4715,3.2133,1.6386;-1.0516,4.9126,1.638;-1.6542,-2.8054,-1.9506;-2.9351,-1.6485,-2.3687;-3.3606,-3.237,-1.7594;-2.5379,-2.5717,1.7159;-3.1442,-3.7613,.5782;-1.4133,-3.395,.6151;-1.9505,3.3105,-.8151;-1.5152,5.0268,-.8327;-2.9232,4.4764,.0752; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4013567/Gau-36754.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4013567/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/bupirimate/oct #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 bupirimate CONF40 octanol 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 32 16 16 16 14 14 14 14 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 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 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 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 2 3 4 7 14 13 16 14 16 19 20 16 18 34 10 11 22 23 12 24 25 13 14 15 26 27 17 28 29 30 31 32 33 21 35 36 37 38 39 40 41 42 43 44 45 1.6507 1.4396 1.4392 1.6219 1.3618 1.3271 1.3351 1.3058 1.334 1.4581 1.458 1.342 1.4458 1.0063 1.5302 1.5 1.0923 1.0933 1.5226 1.0944 1.0951 1.3995 1.3892 1.5207 1.0947 1.0945 1.4961 1.0911 1.0919 1.0921 1.0911 1.0878 1.0917 1.52 1.0907 1.0898 1.0927 1.086 1.0885 1.0859 1.0885 1.0927 1.0898 1.091 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 A81 2 2 2 3 3 4 1 13 14 1 1 19 16 16 18 10 10 10 11 11 22 9 9 9 12 12 24 9 9 13 10 10 10 15 15 26 5 5 11 2 2 6 12 12 12 28 28 29 5 5 6 13 13 13 31 31 32 8 8 8 21 21 35 7 7 7 37 37 38 7 7 7 40 40 41 18 18 18 43 43 44 1 1 1 1 1 1 2 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 4 7 4 7 7 14 16 16 19 20 20 18 34 34 11 22 23 22 23 23 12 24 25 24 25 25 13 14 14 15 26 27 26 27 27 11 17 17 6 11 11 28 29 30 29 30 30 6 8 8 31 32 33 32 33 33 21 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 107.7033 107.9585 99.0812 121.584 109.0934 109.0628 121.248 117.585 116.2069 117.8446 118.0011 114.5168 124.1706 116.32 118.8433 112.9843 109.2281 109.1313 109.7298 110.0199 105.4694 112.671 109.4065 109.4489 109.4313 109.6432 106.0217 124.1624 122.6018 113.1993 112.823 109.2785 109.4133 109.4159 109.6074 106.0781 122.8075 116.3789 120.8123 117.5296 116.912 125.5585 111.5432 111.494 111.3116 107.4356 107.4122 107.4193 124.6412 117.7023 117.6522 111.6325 110.3707 111.204 108.3756 107.0253 108.0846 114.0678 109.1712 106.7558 109.7528 110.0222 106.7857 112.3561 111.2715 107.8052 109.2021 108.524 107.5199 111.3155 107.7887 112.374 107.5526 109.208 108.4368 111.2292 111.3755 110.0969 108.5727 107.6072 107.8199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 3 4 7 2 2 3 3 4 4 1 1 16 16 13 13 16 16 14 14 1 1 1 20 20 20 1 1 1 19 19 19 18 18 34 34 16 16 16 34 34 34 11 11 11 22 22 22 23 23 23 10 10 22 22 23 23 9 9 9 24 24 24 25 25 25 9 9 14 14 9 9 13 13 10 10 10 26 26 26 27 27 27 5 5 5 11 11 11 8 8 8 35 35 35 36 36 36 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 2 2 2 7 7 7 7 7 7 14 14 13 13 16 16 14 14 16 16 19 19 19 19 19 19 20 20 20 20 20 20 16 16 16 16 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 14 14 14 19 20 19 20 19 20 6 11 11 17 6 8 2 11 5 8 37 38 39 37 38 39 40 41 42 40 41 42 5 6 5 6 21 35 36 21 35 36 12 24 25 12 24 25 12 24 25 13 14 13 14 13 14 15 26 27 15 26 27 15 26 27 5 17 5 17 2 6 2 6 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 43 44 45 43 44 45 43 44 45 63.6546 -69.2987 177.1546 -71.891 72.4399 40.5173 -175.1518 175.4286 -40.2406 6.612 -173.3811 0.4608 -179.948 -0.2709 178.9535 179.9097 -0.0977 0.0905 -179.1342 82.9904 -39.8121 -157.4789 -62.5473 174.6502 56.9834 39.3549 157.0764 -83.5008 -175.1643 -57.4428 61.9799 176.5248 -4.1956 6.0152 -174.7052 -76.5948 46.5777 161.6639 93.6919 -143.1357 -28.0495 179.2598 57.2945 -58.4738 -58.3082 179.7265 63.9582 56.5256 -65.4397 178.7921 95.9053 -81.7444 -26.2459 156.1043 -141.8568 40.4935 -177.6099 -55.6529 60.0913 -55.6586 66.2984 -177.9575 60.2332 -177.8098 -62.0657 -178.2943 2.1321 -0.4483 179.9781 -1.8585 178.149 -179.7428 0.2647 -179.7891 -59.6781 60.2542 58.3314 178.4423 -61.6253 -57.5993 62.5117 -177.556 124.7118 4.1137 -115.8352 -55.6883 -176.2864 63.7647 62.7513 -58.5126 -178.0603 -60.1048 178.6312 59.0836 -177.327 61.409 -58.1386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 635 A 614 A 962 635 2057.9545658987 45 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= 614 RedAO= T EigKep= 2.34D-06 NBF= 614 NBsUse= 612 1.00D-06 EigRej= 8.82D-07 NBFU= 612 Berny optimization. local minimum Step number 32 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00186 0.00244 0.00303 0.00433 0.00483 0.00489 0.00522 0.00741 0.00943 0.01187 0.01520 0.01623 0.01821 0.02185 0.02232 0.02442 0.02565 0.02682 0.02937 0.03555 0.03568 0.03609 0.03956 0.04259 0.04491 0.04845 0.04901 0.05359 0.05474 0.05546 0.05590 0.05615 0.05755 0.07221 0.07310 0.07341 0.07380 0.07844 0.07929 0.08399 0.08435 0.09410 0.09792 0.12176 0.12277 0.12469 0.12953 0.13039 0.14690 0.15040 0.15445 0.15737 0.15812 0.15949 0.15994 0.15998 0.16000 0.16002 0.16005 0.16019 0.16049 0.16092 0.16165 0.16371 0.17182 0.18342 0.19724 0.20278 0.21634 0.21881 0.21965 0.22041 0.22302 0.22553 0.23617 0.24476 0.24811 0.25162 0.25380 0.25647 0.27330 0.28733 0.29436 0.30171 0.30270 0.30621 0.31718 0.32666 0.33188 0.34241 0.34270 0.34291 0.34321 0.34442 0.34542 0.34552 0.34573 0.34584 0.34608 0.34663 0.34675 0.34690 0.34696 0.34743 0.34813 0.34837 0.34965 0.35017 0.35059 0.35185 0.35317 0.36148 0.37278 0.38121 0.38996 0.40076 0.44111 0.45193 0.46597 0.46989 0.54423 0.55779 0.57782 0.59328 0.59837 0.65131 0.90168 1.01205 -2.36888981e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A78 A79 A80 A81 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 D94 D95 D96 D97 3.17403 2.74499 2.74605 3.10639 2.61805 2.53220 2.54664 2.48354 2.54568 2.79062 2.79077 2.55945 2.76014 1.90764 2.90963 2.84883 2.06420 2.06884 2.89191 2.07108 2.07261 2.65766 2.63351 2.89132 2.07364 2.07329 2.84105 2.06842 2.06987 2.07011 2.06646 2.05955 2.06896 2.88910 2.06387 2.06392 2.06901 2.05588 2.06050 2.05602 2.06050 2.06831 2.06456 2.06793 2.06850 1.89173 1.88174 1.72675 2.10911 1.90724 1.90833 2.13165 2.05270 2.01676 2.02571 2.02210 1.98720 2.17032 2.02250 2.07160 1.96685 1.91030 1.90010 1.92137 1.90454 1.85734 1.97062 1.90200 1.90501 1.91102 1.91406 1.85767 2.18298 2.12075 1.97858 1.96906 1.90450 1.90771 1.91189 1.91282 1.85432 2.13807 2.03427 2.11085 2.05952 2.02063 2.20294 1.94582 1.93927 1.93885 1.87972 1.87989 1.87731 2.17723 2.05151 2.05438 1.93960 1.92195 1.93113 1.90239 1.87151 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0.00002 -0.00001 -0.00017 -0.00023 -0.00024 -0.00025 -0.00026 -0.00028 -0.00029 -0.00055 -0.00054 -0.00052 -0.00052 -0.00051 -0.00049 0.00019 0.00033 -0.00024 -0.00010 -0.00015 -0.00016 -0.00016 0.00029 0.00028 0.00028 -0.00024 -0.00023 -0.00024 -0.00023 -0.00022 -0.00024 -0.00025 -0.00024 -0.00025 0.00009 -0.00001 0.00008 -0.00002 0.00011 0.00001 -0.00019 -0.00019 -0.00019 -0.00018 -0.00018 -0.00018 -0.00018 -0.00019 -0.00019 -0.00014 -0.00003 -0.00004 0.00006 0.00003 0.00010 -0.00006 0.00001 -0.00010 -0.00010 -0.00010 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 0.00083 0.00079 0.00086 0.00073 0.00069 0.00076 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00004 -0.00002 -0.00003 3.17404 2.74497 2.74604 3.10637 2.61800 2.53219 2.54665 2.48357 2.54567 2.79061 2.79075 2.55945 2.76012 1.90763 2.90963 2.84884 2.06420 2.06884 2.89191 2.07107 2.07261 2.65766 2.63351 2.89132 2.07364 2.07329 2.84105 2.06842 2.06987 2.07011 2.06644 2.05955 2.06897 2.88910 2.06387 2.06392 2.06901 2.05588 2.06050 2.05603 2.06050 2.06831 2.06456 2.06793 2.06849 1.89175 1.88169 1.72672 2.10912 1.90723 1.90836 2.13164 2.05270 2.01676 2.02572 2.02214 1.98718 2.17034 2.02251 2.07165 1.96686 1.91030 1.90011 1.92136 1.90454 1.85731 1.97063 1.90202 1.90500 1.91100 1.91406 1.85767 2.18300 2.12073 1.97859 1.96906 1.90449 1.90772 1.91189 1.91281 1.85432 2.13807 2.03426 2.11086 2.05952 2.02064 2.20293 1.94582 1.93927 1.93885 1.87972 1.87989 1.87731 2.17724 2.05149 2.05439 1.93965 1.92195 1.93109 1.90240 1.87152 1.89593 1.98638 1.89441 1.86060 1.92026 1.92443 1.87357 1.94573 1.92460 1.86803 1.91999 1.90892 1.89518 1.92520 1.86969 1.94385 1.89465 1.91931 1.90985 1.93522 1.93544 1.91932 1.89673 1.88601 1.88978 1.28024 -1.03059 -3.01580 -1.22623 1.17384 0.74878 -3.13434 3.09272 -0.79039 -0.20942 2.94621 0.00881 -3.13488 -0.01007 3.11902 -3.13696 -0.01104 0.01085 -3.11822 1.34593 -0.79212 -2.85050 -1.06876 3.07637 1.01800 0.76413 2.82315 -1.37218 -3.10282 -1.04379 1.04406 3.05466 -0.09854 0.12298 -3.03021 -1.32956 0.81495 2.82824 1.59664 -2.54204 -0.52875 3.07346 0.94595 -1.07617 -1.06556 3.09011 1.06800 0.95799 -1.16952 3.09154 1.72844 -1.36544 -0.40952 2.77978 -2.44179 0.74751 -3.13141 -1.00205 1.01893 -1.00896 1.12040 3.14138 1.02331 -3.13052 -1.10953 -3.10576 0.03802 -0.00847 3.13531 -0.04794 3.10902 3.13618 0.00995 3.13923 -1.04696 1.04231 1.01405 3.11104 -1.08288 -1.01397 1.08301 -3.11090 2.21537 0.10552 -1.99066 -0.92828 -3.03813 1.14887 1.08896 -1.01984 -3.10945 -1.04132 3.13305 1.04345 -3.10460 1.06978 -1.01982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000002 0.001543 0.000338 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.182390e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 2 3 4 7 14 13 16 14 16 19 20 16 18 34 10 11 22 23 12 24 25 13 14 15 26 27 17 28 29 30 31 32 33 21 35 36 37 38 39 40 41 42 43 44 45 1.6796 1.4526 1.4531 1.6438 1.3854 1.34 1.3476 1.3142 1.3471 1.4767 1.4768 1.3544 1.4606 1.0095 1.5397 1.5075 1.0923 1.0948 1.5303 1.096 1.0968 1.4064 1.3936 1.53 1.0973 1.0971 1.5034 1.0946 1.0953 1.0955 1.0935 1.0899 1.0948 1.5288 1.0922 1.0922 1.0949 1.0879 1.0904 1.088 1.0904 1.0945 1.0925 1.0943 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 A79 A80 A81 2 2 2 3 3 4 1 13 14 1 1 19 16 16 18 10 10 10 11 11 22 9 9 9 12 12 24 9 9 13 10 10 10 15 15 26 5 5 11 2 2 6 12 12 12 28 28 29 5 5 6 13 13 13 31 31 32 8 8 8 21 21 35 7 7 7 37 37 38 7 7 7 40 40 41 18 18 18 43 43 44 1 1 1 1 1 1 2 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 4 7 4 7 7 14 16 16 19 20 20 18 34 34 11 22 23 22 23 23 12 24 25 24 25 25 13 14 14 15 26 27 26 27 27 11 17 17 6 11 11 28 29 30 29 30 30 6 8 8 31 32 33 32 33 33 21 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 108.388 107.8157 98.9354 120.8431 109.2766 109.3392 122.1345 117.611 115.5521 116.0648 115.8579 113.8583 124.3505 115.8806 118.6939 112.6922 109.4518 108.8675 110.0861 109.1222 106.4175 112.9085 108.9765 109.149 109.4935 109.6677 106.4364 125.0757 121.5101 113.3644 112.8189 109.1196 109.3037 109.5431 109.5962 106.2448 122.5022 116.555 120.9428 118.002 115.7733 126.2191 111.4871 111.1118 111.088 107.7001 107.7099 107.5622 124.7464 117.5428 117.7071 111.1307 110.1198 110.6453 108.9992 107.2296 108.6309 113.8119 108.5413 106.6042 110.0231 110.2617 107.3477 111.4819 110.2713 107.0311 110.007 109.3738 108.585 110.3048 107.1241 111.3768 108.5559 109.9692 109.4248 110.8806 110.8929 109.9686 108.6749 108.0602 108.2762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 3 4 7 2 2 3 3 4 4 1 1 16 16 13 13 16 16 14 14 1 1 1 20 20 20 1 1 1 19 19 19 18 18 34 34 16 16 16 34 34 34 11 11 11 22 22 22 23 23 23 10 10 22 22 23 23 9 9 9 24 24 24 25 25 25 9 9 14 14 9 9 13 13 10 10 10 26 26 26 27 27 27 5 5 5 11 11 11 8 8 8 35 35 35 36 36 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 18 18 2 2 2 7 7 7 7 7 7 14 14 13 13 16 16 14 14 16 16 19 19 19 19 19 19 20 20 20 20 20 20 16 16 16 16 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 21 21 21 21 21 21 21 21 14 14 14 19 20 19 20 19 20 6 11 11 17 6 8 2 11 5 8 37 38 39 37 38 39 40 41 42 40 41 42 5 6 5 6 21 35 36 21 35 36 12 24 25 12 24 25 12 24 25 13 14 13 14 13 14 15 26 27 15 26 27 15 26 27 5 17 5 17 2 6 2 6 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 43 44 45 43 44 45 43 44 73.3589 -59.0422 -172.7856 -70.2494 67.2638 42.9094 -179.5775 177.2052 -45.2817 -11.9943 168.8067 0.5017 -179.6126 -0.5756 178.6993 -179.7394 -0.6334 0.6225 -178.6513 77.1289 -45.3715 -163.3069 -61.2205 176.2791 58.3437 43.8127 161.7855 -78.5906 -177.7485 -59.7757 59.8482 175.0081 -5.6649 7.0604 -173.6126 -76.1693 46.7023 162.0551 91.4644 -145.6641 -30.3113 176.11 54.212 -61.6461 -61.0387 177.0633 61.2052 54.903 -66.995 177.1469 99.0273 -78.2337 -23.4685 159.2705 -139.9109 42.8282 -179.4055 -57.4023 58.3917 -57.799 64.2042 179.9982 58.6419 -179.3549 -63.5609 -177.9391 2.1801 -0.4828 179.6365 -2.7485 178.1281 179.6932 0.5698 179.8703 -59.9812 59.7255 58.1059 178.2545 -62.0389 -58.0914 62.0571 -178.2363 126.8842 6.0009 -114.1057 -53.2282 -174.1115 65.7819 62.3955 -58.431 -178.156 -59.6612 179.5123 59.7872 -177.8782 61.2952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0473896189 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.156,-.4364,-.0053;-.5372,-.6754,-.2222;-2.6153,.4313,-1.0582;-2.3761,-.1208,1.3815;2.0729,2.3874,.0369;-.1133,1.5151,.2527;-2.6785,-1.9443,-.2948;.3372,3.7057,.7432;2.1321,-1.2848,-.8738;2.4079,-2.1969,.3235;1.6669,.0836,-.4728;2.8624,-3.5894,-.0919;2.508,1.1955,-.352;.347,.3568,-.1365;3.0818,-4.5164,1.0935;.7756,2.5069,.3291;3.9659,1.0919,-.6713;-1.0473,4.0104,1.0267;-2.64,-2.4261,-1.6705;-2.4135,-2.9655,.7116;-1.9029,4.2173,-.2125;3.0369,-1.2037,-1.4802;1.3888,-1.7581,-1.521;1.5044,-2.2763,.9359;3.1679,-1.7375,.9643;2.117,-4.0275,-.7633;3.7862,-3.5122,-.6736;3.4102,-5.5062,.7727;3.8411,-4.1241,1.773;2.1636,-4.6476,1.67;4.4497,.3042,-.0916;4.4682,2.0327,-.4576;4.1234,.8555,-1.7255;1.0041,4.4587,.7149;-1.4715,3.2133,1.6386;-1.0516,4.9126,1.638;-1.6542,-2.8054,-1.9506;-2.9351,-1.6485,-2.3687;-3.3606,-3.237,-1.7594;-2.5379,-2.5717,1.7159;-3.1442,-3.7613,.5782;-1.4133,-3.395,.6151;-1.9505,3.3105,-.8151;-1.5152,5.0268,-.8328;-2.9232,4.4764,.0752; 0.000000 1.650687 0.000000 1.439580 2.498473 0.000000 1.439167 2.502181 2.512727 0.000000 5.085229 4.032432 5.196633 5.281363 0.000000 2.836815 2.281102 3.025391 3.011709 2.363715 0.000000 1.621889 2.490062 2.496079 2.495280 6.438107 4.341325 0.000000 4.892169 4.570589 4.762753 4.734072 2.291125 2.289583 6.487991 0.000000 4.456686 2.814447 5.051439 5.173527 3.783941 3.761722 4.889937 5.544485 0.000000 4.902772 3.359535 5.835212 5.321345 4.605445 4.487822 5.130047 6.269299 1.530244 0.000000 3.886330 2.344536 4.335986 4.452644 2.394182 2.396801 4.798549 4.045478 1.499957 2.526667 0.000000 5.927354 4.479474 6.863342 6.453242 6.030138 5.918602 5.783454 7.764819 2.540876 1.522598 3.881459 0.000000 4.953464 3.576399 5.227954 5.347195 1.327060 2.709111 6.063129 3.494637 2.562399 3.460475 1.399469 4.805132 0.000000 2.628968 1.361807 3.103293 3.153993 2.670633 1.305789 3.804395 3.462517 2.534770 3.313646 1.389174 4.679930 2.328090 0.000000 6.729687 5.438886 7.846464 7.013802 7.056703 6.877122 6.459365 8.675142 3.900726 2.535192 5.061201 1.520730 5.919894 5.721888 0.000000 4.167630 3.486271 4.210803 4.236215 1.335134 1.334039 5.668574 1.341954 4.202833 4.978916 2.703596 6.457286 2.276969 2.241273 7.431625 0.000000 6.344875 4.858295 6.625616 6.775406 2.400727 4.203960 7.314910 4.690439 3.008763 3.772668 2.518252 4.844410 1.496059 3.731356 5.945532 3.630562 0.000000 4.697687 4.876128 4.428900 4.354087 3.653739 2.774525 6.313908 1.445781 6.462214 7.138885 5.003515 8.619434 4.739709 4.079973 9.474205 2.463849 6.044334 0.000000 2.639307 3.095845 2.922411 3.833865 6.949550 5.061196 1.458148 7.231061 4.970871 5.432294 5.126594 5.841314 6.430911 4.361139 6.689353 6.324449 7.550640 7.158216 0.000000 2.641369 3.104386 3.835551 2.922816 7.016923 5.057420 1.458029 7.216142 5.099093 4.897722 5.229696 5.373052 6.532020 4.401982 5.722700 6.345394 7.685843 7.115438 2.452850 0.000000 4.665199 5.079754 3.944171 4.645830 4.383811 3.274295 6.210796 2.488626 6.855070 7.746778 5.467951 9.147014 5.348534 4.468958 10.140556 3.223893 6.664978 1.520037 6.841359 7.260043 0.000000 5.452603 3.825721 5.899103 6.217966 4.015829 4.507656 5.883827 6.027741 1.092255 2.153036 2.132848 2.765819 2.703506 3.387679 4.195272 4.706924 2.605163 7.081853 5.810133 6.133137 7.442867 0.000000 4.075567 2.562969 4.587052 5.027933 4.481089 4.014517 4.252196 6.007090 1.093268 2.152547 2.137264 2.750927 3.367963 2.734041 4.160565 4.689200 3.935175 6.760275 4.086535 4.571676 6.946449 1.739327 0.000000 4.203541 2.841146 5.317859 4.461305 4.783513 4.178354 4.372727 6.097857 2.156921 1.094416 2.753241 2.150527 3.836659 3.069664 2.744273 4.876294 4.470722 6.785459 4.898069 3.984348 7.422660 3.055643 2.513640 0.000000 5.565736 4.032822 6.499246 5.790013 4.367415 4.674664 5.983974 6.139234 2.157947 1.095069 2.763170 2.153713 3.281929 3.681774 2.783211 4.913389 3.364195 7.128174 6.414640 5.720490 7.909378 2.505576 3.056541 1.748850 0.000000 5.632932 4.309832 6.508730 6.328626 6.464824 6.060340 5.249380 8.077127 2.744988 2.148781 4.145929 1.094692 5.253833 4.769510 2.148898 6.759521 5.443835 8.821907 5.100621 4.881490 9.189177 3.055210 2.500951 2.515856 3.055054 0.000000 6.724382 5.190665 7.528533 7.327996 6.184279 6.429464 6.662857 8.124050 2.781607 2.150345 4.178716 1.094480 4.888744 5.204375 2.151179 6.804246 4.607553 9.101840 6.593100 6.376062 9.608522 2.557560 3.089067 3.053642 2.492899 1.749248 0.000000 7.569096 6.317321 8.655254 7.928123 8.039863 7.873030 7.134295 9.710987 4.707975 3.486847 5.986402 2.172954 6.855124 6.677176 1.091110 8.446736 6.777115 10.511911 7.215291 6.354059 11.124162 4.871033 4.836906 3.753797 3.781342 2.493645 2.491912 0.000000 7.261379 5.919805 8.393655 7.405020 6.967081 7.053329 7.178605 8.639617 4.241251 2.805216 5.241759 2.172962 5.881428 5.994447 1.091926 7.446584 5.761651 9.519653 7.532970 6.448999 10.320622 4.445113 4.739465 3.094426 2.608220 3.068420 2.522621 1.759772 0.000000 6.261050 5.162707 7.488478 6.417571 7.222690 6.721055 5.883375 8.600736 4.216726 2.806945 5.217604 2.170793 6.192730 5.622085 1.092053 7.410228 6.455407 9.256656 6.258478 4.969727 9.933179 4.748416 4.374077 2.568390 3.158367 2.511572 3.068353 1.759611 1.760349 0.000000 6.647648 5.083849 7.131942 6.995866 3.163092 4.733470 7.477121 5.401750 2.916878 3.255241 2.817437 4.204779 2.152259 4.103254 5.149198 4.304318 1.091096 6.723353 7.759539 7.644587 7.462038 2.489545 3.957911 4.048449 2.631869 4.965554 3.917119 5.965665 4.843245 5.731522 0.000000 7.083907 5.695922 7.287101 7.407069 2.471385 4.665081 8.180361 4.615786 4.078855 4.769131 3.412743 5.858449 2.134100 4.460532 6.871646 3.805097 1.087769 6.044461 8.478133 8.585326 6.739690 3.683594 4.998393 5.412424 4.234098 6.507590 5.590878 7.711637 6.578383 7.380059 1.766928 0.000000 6.637718 5.130775 6.784965 7.269819 3.107611 4.722107 7.493413 5.343490 3.044950 4.056908 2.863485 4.900667 2.147468 4.127336 6.155445 4.260965 1.091750 6.653165 7.517658 7.954308 7.064498 2.341129 3.788218 4.873493 3.856432 5.366150 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2.774468 2.155481 4.157877 1.097323 5.313333 4.710865 2.160634 6.755006 5.571694 8.802221 4.871304 4.128153 9.160623 3.129378 2.515872 2.509430 3.063597 0.000000 6.506885 5.079894 7.547571 6.909674 6.282246 6.433296 6.330801 8.193023 2.784991 2.157704 4.205638 1.097137 4.982067 5.181259 2.161175 6.858995 4.770322 9.157346 6.439772 5.639241 9.649633 2.588924 3.062476 3.062848 2.510752 1.755391 0.000000 7.187142 6.187262 8.449246 7.341124 8.116389 7.841369 6.601655 9.737379 4.735932 3.503300 6.013364 2.183094 6.938920 6.636802 1.094563 8.468536 6.934063 10.517743 6.883640 5.449203 11.121275 4.918611 4.857019 3.781422 3.790421 2.504927 2.505558 0.000000 6.903998 5.829042 8.219111 6.806760 7.045575 7.047772 6.697157 8.686348 4.252886 2.816410 5.265853 2.178986 5.957781 5.970923 1.095329 7.484188 5.893360 9.560303 7.260212 5.601792 10.354245 4.448834 4.750601 3.135176 2.605302 3.078528 2.525519 1.768286 0.000000 5.817745 5.037736 7.181305 5.767378 7.250431 6.657699 5.312318 8.575349 4.245113 2.814127 5.226663 2.178783 6.238480 5.563942 1.095455 7.387525 6.562473 9.217567 5.902583 4.064176 9.896041 4.784962 4.414775 2.592669 3.144530 2.524416 3.078753 1.768499 1.767449 0.000000 6.625138 5.081434 7.349593 6.755053 3.190311 4.760928 7.414396 5.448100 2.918797 3.336550 2.809044 4.332133 2.154388 4.103815 5.286686 4.335769 1.093522 6.785470 7.833904 7.246541 7.505993 2.459058 3.949350 4.106770 2.741215 5.081283 4.065204 6.120984 4.977333 5.841533 0.000000 7.148307 5.722428 7.598652 7.268383 2.486263 4.698407 8.218154 4.650576 4.114553 4.850898 3.424259 5.992552 2.139005 4.476130 7.004500 3.831541 1.089869 6.093979 8.630555 8.309002 6.778309 3.722485 5.018658 5.451201 4.338263 6.633589 5.762362 7.869984 6.707306 7.473315 1.777524 0.000000 6.754320 5.156385 7.170828 7.193592 3.111601 4.750449 7.585192 5.366397 3.105399 4.176778 2.883800 5.076012 2.149340 4.147617 6.332415 4.277786 1.094845 6.688148 7.728428 7.705445 7.080324 2.420452 3.822493 4.951867 3.991052 5.538221 4.709251 7.072336 6.255752 6.904760 1.761738 1.774516 0.000000 5.991164 5.492459 5.886426 5.819527 2.438502 3.203647 7.583215 1.009477 6.098966 6.849611 4.604428 8.350793 3.772036 4.260090 9.267652 2.011727 4.724796 2.137349 8.254696 8.194281 3.061107 6.456024 6.626634 6.732713 6.648414 8.705882 8.648293 10.306964 9.173566 9.227448 5.504448 4.418703 5.363575 0.000000 4.118017 4.472859 3.922417 3.672409 4.007390 2.594934 5.739516 2.083429 6.321849 6.791828 4.946819 8.240702 4.929021 3.853011 8.969347 2.711141 6.328371 1.092152 6.638607 6.499478 2.161847 7.090190 6.562608 6.232106 6.868619 8.381504 8.870387 10.004820 9.077651 8.596503 6.879614 6.453051 6.975807 2.937089 0.000000 5.819677 5.984874 5.484199 5.421557 4.358638 3.819238 7.455220 2.058624 7.453055 8.041991 5.974046 9.542199 5.564985 5.124631 10.322569 3.317932 6.769776 1.092181 8.265277 8.225590 2.164887 8.055974 7.798509 7.626880 7.976525 9.769748 10.051336 11.378671 10.323823 10.047239 7.448099 6.617712 7.420248 2.318436 1.759825 0.000000 3.050906 2.864533 3.443343 4.315733 6.705014 5.024955 2.136276 7.286122 4.268653 4.643782 4.670383 4.858683 6.026898 4.127966 5.772701 6.240344 7.033517 7.402269 1.094872 2.768195 7.201250 5.079307 3.328476 4.211670 5.690610 4.033838 5.564171 6.225922 6.669677 5.448663 7.140252 8.015611 6.960440 8.154524 6.909906 8.468917 0.000000 2.782109 3.399374 2.501381 4.113945 7.121215 5.080060 2.116026 7.144728 5.550355 6.034717 5.524544 6.492998 6.754340 4.601643 7.354429 6.360069 7.967201 6.917692 1.087927 3.409393 6.477394 6.415943 4.706899 5.455026 6.993792 5.755345 7.234856 7.883575 8.189566 6.907104 8.240759 8.838782 7.955340 8.071745 6.397463 7.946105 1.788126 0.000000 3.543840 4.090904 3.865769 4.588336 8.119659 6.159150 2.076741 8.370172 5.874040 5.972383 6.204440 6.081517 7.561907 5.457086 6.670049 7.471070 8.656680 8.230990 1.090369 2.676110 8.000070 6.751837 5.013753 5.330465 6.985776 5.231296 6.912053 7.031027 7.610185 6.112194 8.717380 9.614262 8.671089 9.312226 7.582555 9.241843 1.783171 1.768793 0.000000 2.768135 3.320790 4.114808 2.506183 6.787341 4.981671 2.116568 7.022706 5.028007 4.388632 5.127443 4.891148 6.328948 4.381613 4.932527 6.165876 7.440887 7.022796 3.410258 1.088000 7.487871 6.083560 4.814996 3.332334 5.017843 4.643099 5.967319 5.641743 5.522485 4.043561 7.241252 8.271502 7.892289 7.946892 6.136676 7.862141 3.764904 4.219476 3.655262 0.000000 3.539299 4.068770 4.589734 3.861203 7.969171 6.122396 2.078015 8.317539 5.623975 5.107683 6.026444 5.179410 7.367279 5.367342 5.261919 7.387846 8.406329 8.283399 2.688823 1.090371 8.492568 6.600869 5.099934 4.231037 5.955145 4.584557 6.209095 5.686839 6.100954 4.423358 8.216046 9.341344 8.662859 9.258467 7.456624 9.200412 3.098074 3.657182 2.427019 1.768530 0.000000 3.058196 2.833397 4.305792 3.489871 6.519936 4.992221 2.134771 7.241538 3.877405 3.342181 4.413689 3.533454 5.767207 4.007574 3.881051 6.149221 6.700034 7.488478 2.756080 1.094505 7.804594 4.847133 3.446371 2.527360 4.241357 3.034467 4.560559 4.484257 4.698466 3.225433 6.468455 7.665213 6.945656 8.108458 6.786397 8.445955 2.598443 3.760897 3.061697 1.787471 1.783434 0.000000 4.194833 4.349151 3.305695 4.604557 4.222127 2.810008 5.687954 2.802367 6.178696 7.120824 4.890469 8.435845 4.978484 3.843746 9.488029 3.072103 6.344453 2.172927 6.037868 6.818241 1.092518 6.816822 6.118214 6.749008 7.452251 8.347206 8.933294 10.421060 9.789550 9.253167 7.132744 6.579362 6.617174 3.508416 2.508167 3.075039 6.198288 5.482318 7.049326 6.855060 7.711098 7.011593 0.000000 5.886154 5.897308 5.073564 6.106558 4.542956 3.968284 7.428198 2.773888 7.327076 8.320872 5.921383 9.710727 5.597133 5.116800 10.778598 3.610335 6.769779 2.174426 7.800888 8.492055 1.094303 7.807828 7.424772 8.057731 8.482288 9.740835 10.103358 11.748515 10.956422 10.619803 7.670538 6.723196 7.066885 2.992131 3.074782 2.523191 7.905212 7.239589 8.821057 8.448768 9.421457 8.636999 1.776715 0.000000 5.260686 5.773305 4.345289 5.328722 5.443251 4.124988 6.757976 3.435685 7.768307 8.562285 6.423404 9.927112 6.401658 5.315332 10.854175 4.224454 7.756395 2.162987 7.263355 7.886093 1.094601 8.447697 7.766879 8.080702 8.809139 9.878622 10.490001 11.824894 11.100529 10.519779 8.523945 7.846806 8.145144 3.987073 2.496365 2.491370 7.608101 6.658224 8.188421 7.763773 8.726754 8.248703 1.770092 1.773957 0.000000 C13H24N4O3S 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 0 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0005,2.197,-.1508;.4292,.669,.3992;-1.0202,2.7326,.7332;-.2275,2.1062,-1.5831;-1.99,-2.5756,-.0166;-1.644,-.2158,-.1252;1.4213,2.976,.1259;-3.69,-1.1499,-.6615;1.6265,-1.7936,.9062;2.5682,-1.7018,-.3085;.1732,-1.6674,.5262;4.0478,-1.7342,.081;-.7158,-2.7447,.3621;-.4018,-.429,.2469;4.9817,-1.6283,-1.1263;-2.4095,-1.3169,-.2528;-.2706,-4.1591,.6105;-4.3294,.1485,-.8586;1.7692,3.2075,1.5423;2.5631,2.5486,-.7074;-4.7306,.8429,.4429;1.7972,-2.7378,1.4282;1.8827,-.9983,1.6136;2.3544,-.7769,-.8561;2.3495,-2.5275,-.9965;4.2541,-.912,.7779;4.2584,-2.6611,.629;6.0332,-1.6513,-.8231;4.8185,-2.4558,-1.8251;4.8132,-.6948,-1.6742;.6298,-4.3955,.0367;-1.0615,-4.8554,.3326;-.0295,-4.3077,1.6681;-4.2672,-1.9779,-.6517;-3.6512,.7865,-1.4293;-5.21,-.0285,-1.48;2.1447,2.2952,2.0172;.9046,3.5815,2.0865;2.5475,3.9709,1.5594;2.252,2.4334,-1.7436;3.312,3.3395,-.6558;2.9963,1.6127,-.341;-3.8524,1.0586,1.0559;-5.4178,.2189,1.0225;-5.2313,1.7909,.2219; 0.3099889 0.2389715 0.1493001 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= 632 632 632 632 632 MxSgAt= 45 MxSgA2= 45. 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= 614 RedAO= T EigKep= 1.01D-06 NBF= 614 NBsUse= 613 1.00D-06 EigRej= 1.74D-07 NBFU= 613 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= 632 632 632 632 632 MxSgAt= 45 MxSgA2= 45. 1 2.05429459e+00 -3.73771192e-02 5.74298104e-01 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 16 8 8 8 7 7 7 7 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 1 1 1 1 1 1 -0.002776943 -0.006606520 -0.000862081 0.003538695 -0.013735867 -0.002834725 -0.005758111 0.010596515 -0.011124729 -0.003575547 0.004107915 0.015481595 0.007517161 0.009124387 0.000703513 -0.010169588 0.001627100 0.002174614 -0.006618115 -0.001584413 0.000197706 0.001290391 0.007448378 0.002579629 0.001123482 -0.000485447 -0.004035087 -0.000328939 -0.000083343 0.002379381 -0.000236416 -0.002385610 -0.001413335 0.000357651 -0.001090149 -0.001723211 0.006211709 -0.004906060 -0.002423849 0.010209290 0.002691113 -0.001037550 0.000708022 -0.002654443 0.002111389 -0.000203507 0.000422162 0.000285863 0.005107748 0.000384819 -0.000591433 -0.005640135 0.002500987 0.004101360 -0.000641829 -0.003132401 -0.009434340 0.001055317 -0.006969416 0.007134875 -0.002944093 0.000093804 -0.003188811 0.000735831 0.000088914 0.000144941 -0.002190223 0.000103353 0.000371009 -0.001716287 0.000263148 0.000256645 0.001084483 0.000718485 0.000388864 -0.001447958 -0.000494827 -0.001070337 0.001558882 0.000430449 -0.000974672 0.000798886 -0.002217145 -0.000804284 0.001658728 0.001264446 0.001255797 -0.002099361 0.000065451 0.001098454 0.000056984 -0.001853487 0.000965026 0.000075000 0.001664242 0.000584278 -0.000374230 -0.000776687 -0.001982408 0.001921996 0.001797608 -0.000040618 0.000025558 -0.001475108 0.000627753 0.000026421 0.001754872 0.000988698 0.002589445 0.000014625 0.001078073 -0.000227640 0.002313017 0.000160795 -0.001317336 -0.001417371 0.000726266 -0.000141718 0.002126110 0.000864316 -0.001571774 -0.000988098 -0.000962674 0.002466808 0.000678133 -0.001415661 0.000511037 -0.001614031 -0.000716235 0.001540624 0.001650224 -0.001041027 -0.002190401 0.000540165 0.001016225 0.015481595 0.003654122 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1353.03205945905 -1353.03206049507 -0.000001036025 -1353.03206050232 -0.000000007246 -1353.03206050526 -0.000000002939 -1353.03206050590 -0.000000000643 -1353.03206050599 -0.000000000088 -1353.03206050592 0.000000000065 -1353.03206051 7 1.348429979207e+03 -7.272019186107e+03 2.520852769095e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323802021 LenY= 11323398161 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) PT99275.700S 2022-07-19T20:18:39.000 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 S O O O N N N N 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 H H H H H H 0.871789 -0.030252 -0.259695 -0.255563 -0.206489 -0.136120 -0.380862 -0.302597 -0.505852 -0.195382 0.585030 -0.241259 -0.280272 -0.134074 -0.615281 0.037876 -0.693026 -0.125785 -0.385963 -0.395517 -0.412846 0.151231 0.162643 0.137667 0.143910 0.139934 0.145568 0.145369 0.142583 0.139514 0.180439 0.168637 0.187578 0.332850 0.161107 0.158515 0.184835 0.192994 0.178259 0.192680 0.179028 0.188724 0.151884 0.145723 0.150471 -0.00000 -89.11379 -19.19367 -19.14792 -19.14779 -14.37185 -14.32974 -14.31215 -14.30534 -10.28570 -10.27703 -10.22919 -10.20623 -10.20621 -10.19798 -10.18012 -10.16925 -10.16315 -10.15928 -10.15892 -10.15148 -10.15098 -8.17209 -6.13594 -6.13396 -6.13350 -1.17640 -1.08097 -1.04526 -1.00618 -0.96223 -0.92072 -0.89511 -0.82142 -0.78395 -0.75391 -0.74321 -0.73076 -0.72907 -0.70708 -0.66492 -0.65659 -0.62192 -0.61836 -0.58513 -0.57676 -0.56474 -0.54856 -0.52940 -0.51754 -0.51090 -0.47768 -0.47387 -0.46767 -0.46413 -0.45819 -0.45501 -0.44099 -0.43149 -0.42797 -0.42458 -0.41733 -0.41503 -0.40976 -0.40815 -0.39678 -0.39330 -0.38996 -0.38418 -0.37918 -0.37381 -0.36831 -0.35825 -0.35159 -0.34780 -0.34370 -0.34314 -0.33559 -0.33240 -0.32134 -0.31329 -0.29983 -0.29200 -0.28359 -0.26269 -0.21750 -0.03160 -0.00821 -0.00047 0.00910 0.01123 0.01626 0.01856 0.02654 0.02857 0.03344 0.03575 0.03858 0.04344 0.04831 0.05227 0.05418 0.06208 0.06561 0.06670 0.07003 0.07106 0.07307 0.07562 0.07883 0.08384 0.08491 0.08783 0.09037 0.09213 0.09906 0.10157 0.10480 0.10913 0.11021 0.11199 0.11625 0.11893 0.12563 0.12771 0.13008 0.13688 0.13859 0.14316 0.14545 0.14799 0.14937 0.15496 0.15787 0.16257 0.16736 0.16906 0.17170 0.17475 0.17902 0.18112 0.18303 0.18581 0.18881 0.19242 0.19600 0.19838 0.20186 0.20492 0.20680 0.20950 0.21154 0.21389 0.21667 0.22161 0.22516 0.22667 0.22954 0.23207 0.23309 0.23985 0.24125 0.24384 0.24554 0.25049 0.25260 0.25430 0.25761 0.25955 0.26483 0.26677 0.26919 0.27462 0.27813 0.27913 0.28010 0.28143 0.28769 0.28853 0.29095 0.29331 0.29909 0.29969 0.30605 0.31065 0.31493 0.31946 0.32157 0.32435 0.32718 0.33118 0.33404 0.33897 0.34181 0.34743 0.34997 0.35184 0.35679 0.36249 0.36683 0.36973 0.37763 0.37941 0.38640 0.39185 0.39430 0.40175 0.40817 0.41278 0.41607 0.42419 0.42915 0.43156 0.43679 0.44290 0.44326 0.45801 0.46127 0.46366 0.46832 0.47669 0.48560 0.48722 0.49602 0.50852 0.51560 0.51980 0.52799 0.53495 0.54235 0.54995 0.55789 0.56610 0.56783 0.57518 0.58959 0.59104 0.59457 0.60189 0.60611 0.61717 0.62005 0.62378 0.62993 0.63601 0.63811 0.64629 0.64795 0.66002 0.66216 0.66730 0.67176 0.67801 0.68218 0.69121 0.69231 0.69686 0.69875 0.70271 0.70628 0.71243 0.71560 0.71950 0.72205 0.73290 0.73487 0.74172 0.74898 0.75474 0.76110 0.77194 0.77651 0.78339 0.79029 0.79468 0.80225 0.81071 0.81273 0.81990 0.82708 0.83678 0.84567 0.85578 0.86754 0.87336 0.88423 0.88912 0.90161 0.91427 0.91766 0.92828 0.93816 0.94191 0.95277 0.95545 0.97018 0.97497 0.97749 0.99907 1.00712 1.01030 1.01546 1.01817 1.02934 1.03190 1.04519 1.05293 1.05759 1.06642 1.07010 1.07682 1.08733 1.09972 1.11199 1.11866 1.12440 1.14426 1.14966 1.15739 1.17728 1.17858 1.18733 1.20176 1.21077 1.22161 1.23126 1.23976 1.24554 1.25818 1.26724 1.27376 1.28007 1.30534 1.30994 1.32423 1.33723 1.34651 1.35245 1.37118 1.37518 1.40138 1.41973 1.42858 1.43420 1.44662 1.45715 1.46830 1.47019 1.47616 1.48931 1.49170 1.50076 1.52202 1.52626 1.53156 1.53264 1.54716 1.55231 1.55825 1.56403 1.57005 1.57684 1.58259 1.58614 1.59193 1.59425 1.60406 1.60836 1.61349 1.62149 1.62197 1.63071 1.63145 1.63501 1.64394 1.64979 1.66248 1.66620 1.67706 1.67819 1.68465 1.69702 1.69906 1.70449 1.71406 1.71827 1.72711 1.73349 1.75039 1.76047 1.76848 1.77547 1.78245 1.78593 1.80107 1.80513 1.80685 1.82485 1.83062 1.83490 1.84521 1.85155 1.86738 1.87698 1.89441 1.89919 1.91190 1.92098 1.93756 1.95180 1.95985 1.97362 1.97955 1.98633 2.00326 2.02166 2.02497 2.04336 2.05069 2.06215 2.07607 2.07992 2.09151 2.10153 2.11080 2.12182 2.12959 2.13443 2.14493 2.17314 2.17606 2.18437 2.18941 2.20743 2.21579 2.23206 2.24816 2.25438 2.28948 2.31289 2.32867 2.33099 2.33673 2.34152 2.34837 2.37928 2.38979 2.39593 2.41929 2.42564 2.43394 2.44508 2.45378 2.46806 2.47181 2.48289 2.50055 2.51324 2.52198 2.52504 2.52951 2.53618 2.54185 2.54397 2.55252 2.55791 2.56498 2.57167 2.57702 2.58268 2.58843 2.59640 2.60327 2.61649 2.61973 2.62784 2.62897 2.63872 2.65056 2.65843 2.66550 2.67191 2.67346 2.69369 2.69662 2.70012 2.71186 2.71449 2.72292 2.73616 2.74481 2.75271 2.76911 2.78183 2.78949 2.79788 2.80710 2.81373 2.81512 2.82132 2.82746 2.84182 2.84891 2.85386 2.86264 2.86684 2.88758 2.89348 2.89794 2.90324 2.92591 2.93410 2.94505 2.95211 2.95715 2.97666 2.98705 2.99257 3.01741 3.01818 3.03617 3.04477 3.07733 3.08987 3.09840 3.10478 3.13115 3.14488 3.16889 3.18469 3.23496 3.27180 3.29639 3.32187 3.39015 3.42082 3.44626 3.46586 3.49774 3.54829 3.56675 3.60635 3.61198 3.68973 3.69430 3.71124 3.77425 3.78017 3.78426 3.79677 3.80098 3.81521 3.81725 3.81893 3.82148 3.83158 3.85491 3.85529 3.87711 3.89369 3.95401 3.97100 3.98756 4.00342 4.02763 4.05265 4.11019 4.21808 4.23239 4.28556 4.34873 4.39970 4.42590 4.44695 4.55927 4.77673 4.78944 4.87095 5.00538 5.04197 5.06501 5.10220 5.12643 5.15269 5.21206 5.28010 5.30977 5.32281 5.71715 8.18943 17.32709 17.44841 17.50589 23.71791 23.87800 23.88630 23.90716 23.91363 23.93002 23.93654 23.94205 23.95840 23.98202 23.98890 24.00479 24.09793 35.43375 35.59402 35.72340 35.73296 49.85711 49.90314 49.95772 189.29702 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 S O O O N N N N 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 H H H H H H 0.782508 -0.041284 -0.232333 -0.292770 -0.202019 -0.119045 -0.327233 -0.298616 -1.688111 -0.009579 1.675316 -0.298968 -0.287943 -0.296456 -0.653089 0.072915 -0.561487 -0.144032 -0.374544 -0.428091 -0.414924 0.169678 0.175626 0.142459 0.142331 0.143403 0.144716 0.147334 0.144583 0.139444 0.181668 0.169815 0.189442 0.329941 0.165439 0.160537 0.186488 0.195167 0.180730 0.196686 0.182853 0.198717 0.153849 0.147028 0.151851 -0.00000 2.00313108e+00 -6.29997689e-01 8.34778383e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0915 -1.6013 2.1218 5.7436 -112.6333 -132.6835 -138.7068 11.7929 5.5172 2.7505 15.3746 -4.6756 -10.6990 11.7929 5.5172 2.7505 -71.9995 15.0077 11.7581 63.6352 27.3400 -18.0538 6.4131 8.8004 22.0967 4.6556 -5085.8443 -3891.0020 -667.3647 179.4713 137.3344 99.7416 24.1747 17.3463 20.4639 -1511.4783 -1045.9198 -757.7504 4.1856 40.3242 32.4973 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1353.0320605 7.761E-9 5.067E-6 -6.5770214,14.350538,-7.7735165,4.5673955,1.1577764,4.8861801 C01[X(C13H24N4O3S1)] 1.0682896 -1.7940081 -0.8640478 -0.000009357 0.000005267 0.000003827 0.000015011 0.000013005 -0.000003177 0.000004612 -0.000008189 0.000002887 0.000001836 0.000001752 0.000000340 -0.000001542 0.000008379 -0.000007131 -0.000001995 0.000010841 -0.000004840 0.000009715 -0.000000970 -0.000002156 -0.000003270 0.000007171 -0.000014219 -0.000001138 -0.000003403 -0.000003204 -0.000003350 0.000001108 0.000005078 0.000006659 0.000006867 0.000008203 -0.000000503 0.000000053 0.000002795 -0.000007246 -0.000004315 -0.000006430 -0.000010858 -0.000029176 0.000000106 0.000001413 0.000001075 0.000005162 -0.000000553 -0.000007995 0.000003920 0.000000839 -0.000003253 -0.000001202 0.000003976 -0.000001651 -0.000002356 0.000000709 -0.000002465 0.000003492 -0.000004270 0.000001783 0.000005436 -0.000002047 0.000000615 -0.000006736 -0.000000584 -0.000001833 0.000001803 -0.000000388 -0.000001610 -0.000001765 0.000002451 -0.000000116 0.000001781 0.000000987 0.000001320 0.000001241 -0.000000063 -0.000000993 0.000004493 0.000000059 -0.000000142 0.000002831 0.000000103 0.000001205 0.000006242 0.000001062 0.000002674 0.000004074 0.000001310 0.000002316 0.000006034 -0.000000274 0.000000260 -0.000003970 -0.000001083 0.000000087 -0.000003323 -0.000000929 0.000000438 -0.000004231 0.000000558 0.000000642 -0.000005494 0.000000517 0.000002094 -0.000004695 0.000000276 0.000001993 -0.000006475 -0.000000214 -0.000002850 0.000004752 -0.000001932 -0.000001997 0.000004754 0.000000818 -0.000002131 0.000006359 0.000002717 0.000003065 0.000003739 -0.000001734 0.000001090 0.000007030 -0.000002203 0.000001952 0.000001716 0.000000076 -0.000002175 -0.000004509 -0.000000152 -0.000001056 -0.000006773 -0.000000019 -0.000000732 -0.000005409 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1151,-.5654,.1521;-.5278,-.6287,-.3933;-2.8636,.3246,-.7185;-2.0834,-.3493,1.5887;2.0867,2.451,.0892;-.1349,1.5805,.1735;-2.5529,-2.1198,-.1551;.3122,3.7739,.752;2.1432,-1.2311,-.9015;2.2614,-2.1915,.2961;1.6913,.1493,-.4976;2.6278,-3.6183,-.1184;2.54,1.2548,-.3099;.3542,.4252,-.2182;2.7305,-4.5742,1.0719;.765,2.5718,.3228;4.0192,1.1443,-.5549;-1.0976,4.1008,.95;-2.6947,-2.4846,-1.579;-1.8823,-3.1512,.6619;-1.8597,4.3592,-.3499;3.1035,-1.175,-1.419;1.4287,-1.6466,-1.6194;1.3101,-2.2016,.8401;3.014,-1.8052,.9942;1.8759,-3.9916,-.8251;3.5804,-3.6046,-.6626;2.991,-5.5877,.7508;3.4974,-4.2417,1.7798;1.7811,-4.6304,1.6153;4.4503,.3098,.0053;4.5184,2.0665,-.2579;4.2223,.9624,-1.6152;.9889,4.5229,.7587;-1.5686,3.2858,1.5039;-1.1259,4.987,1.5877;-1.7195,-2.6363,-2.0531;-3.2519,-1.7166,-2.1112;-3.2631,-3.4145,-1.6154;-1.8441,-2.8414,1.7041;-2.4839,-4.0579,.5913;-.8715,-3.3556,.2954;-1.8697,3.4665,-.9796;-1.4044,5.1799,-.9127;-2.8969,4.6294,-.1277; Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization bupirimate CONF40 octanol EM64L-G16RevC.01 129 C1[X(C13H24N4O3S)] 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 0 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1151,-.5654,.1521;-.5278,-.6287,-.3933;-2.8636,.3246,-.7185;-2.0834,-.3493,1.5887;2.0867,2.451,.0892;-.1349,1.5805,.1735;-2.5529,-2.1198,-.1551;.3122,3.7739,.752;2.1432,-1.2311,-.9015;2.2614,-2.1915,.2961;1.6913,.1493,-.4976;2.6278,-3.6183,-.1184;2.54,1.2548,-.3099;.3542,.4252,-.2182;2.7305,-4.5742,1.0719;.765,2.5718,.3228;4.0192,1.1443,-.5549;-1.0976,4.1008,.95;-2.6947,-2.4846,-1.579;-1.8823,-3.1512,.6619;-1.8597,4.3592,-.3499;3.1035,-1.175,-1.419;1.4287,-1.6466,-1.6194;1.3101,-2.2016,.8401;3.014,-1.8052,.9942;1.8759,-3.9916,-.8251;3.5804,-3.6046,-.6626;2.991,-5.5877,.7508;3.4974,-4.2417,1.7798;1.7811,-4.6304,1.6153;4.4503,.3098,.0053;4.5184,2.0665,-.2579;4.2223,.9624,-1.6152;.9889,4.5229,.7587;-1.5686,3.2858,1.5039;-1.1259,4.987,1.5877;-1.7195,-2.6363,-2.0531;-3.2519,-1.7166,-2.1112;-3.2631,-3.4145,-1.6154;-1.8441,-2.8414,1.7041;-2.4839,-4.0579,.5913;-.8715,-3.3556,.2954;-1.8697,3.4665,-.9796;-1.4044,5.1799,-.9127;-2.8969,4.6294,-.1277; Optimization bupirimate CONF40 octanol 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 32 16 16 16 14 14 14 14 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 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 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 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 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 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 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/group_A/A2/bupirimate/octanol/CONF40/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 1 1 1 1 2 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 2 3 4 7 14 13 16 14 16 19 20 16 18 34 10 11 22 23 12 24 25 13 14 15 26 27 17 28 29 30 31 32 33 21 35 36 37 38 39 40 41 42 43 44 45 1.6796 1.4526 1.4531 1.6438 1.3854 1.34 1.3476 1.3142 1.3471 1.4767 1.4768 1.3544 1.4606 1.0095 1.5397 1.5075 1.0923 1.0948 1.5303 1.096 1.0968 1.4064 1.3936 1.53 1.0973 1.0971 1.5034 1.0946 1.0953 1.0955 1.0935 1.0899 1.0948 1.5288 1.0922 1.0922 1.0949 1.0879 1.0904 1.088 1.0904 1.0945 1.0925 1.0943 1.0946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A78 A79 A80 A81 2 2 2 3 3 4 1 13 14 1 1 19 16 16 18 10 10 10 11 11 22 9 9 9 12 12 24 9 9 13 10 10 10 15 15 26 5 5 11 2 2 6 12 12 12 28 28 29 5 5 6 13 13 13 31 31 32 8 8 8 21 21 35 7 7 7 37 37 38 7 7 7 40 40 41 18 18 18 43 43 44 1 1 1 1 1 1 2 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 4 7 4 7 7 14 16 16 19 20 20 18 34 34 11 22 23 22 23 23 12 24 25 24 25 25 13 14 14 15 26 27 26 27 27 11 17 17 6 11 11 28 29 30 29 30 30 6 8 8 31 32 33 32 33 33 21 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 108.388 107.8157 98.9354 120.8431 109.2766 109.3392 122.1345 117.611 115.5521 116.0648 115.8579 113.8583 124.3505 115.8806 118.6939 112.6922 109.4518 108.8675 110.0861 109.1222 106.4175 112.9085 108.9765 109.149 109.4935 109.6677 106.4364 125.0757 121.5101 113.3644 112.8189 109.1196 109.3037 109.5431 109.5962 106.2448 122.5022 116.555 120.9428 118.002 115.7733 126.2191 111.4871 111.1118 111.088 107.7001 107.7099 107.5622 124.7464 117.5428 117.7071 111.1307 110.1198 110.6453 108.9992 107.2296 108.6309 113.8119 108.5413 106.6042 110.0231 110.2617 107.3477 111.4819 110.2713 107.0311 110.007 109.3738 108.585 110.3048 107.1241 111.3768 108.5559 109.9692 109.4248 110.8806 110.8929 109.9686 108.6749 108.0602 108.2762 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D94 D95 D96 D97 3 4 7 2 2 3 3 4 4 1 1 16 16 13 13 16 16 14 14 1 1 1 20 20 20 1 1 1 19 19 19 18 18 34 34 16 16 16 34 34 34 11 11 11 22 22 22 23 23 23 10 10 22 22 23 23 9 9 9 24 24 24 25 25 25 9 9 14 14 9 9 13 13 10 10 10 26 26 26 27 27 27 5 5 5 11 11 11 8 8 8 35 35 35 36 36 36 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 2 2 2 7 7 7 7 7 7 14 14 13 13 16 16 14 14 16 16 19 19 19 19 19 19 20 20 20 20 20 20 16 16 16 16 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 14 14 14 19 20 19 20 19 20 6 11 11 17 6 8 2 11 5 8 37 38 39 37 38 39 40 41 42 40 41 42 5 6 5 6 21 35 36 21 35 36 12 24 25 12 24 25 12 24 25 13 14 13 14 13 14 15 26 27 15 26 27 15 26 27 5 17 5 17 2 6 2 6 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 43 44 45 43 44 45 43 44 45 73.3589 -59.0422 -172.7856 -70.2494 67.2638 42.9094 -179.5775 177.2052 -45.2817 -11.9943 168.8067 0.5017 -179.6126 -0.5756 178.6993 -179.7394 -0.6334 0.6225 -178.6513 77.1289 -45.3715 -163.3069 -61.2205 176.2791 58.3437 43.8127 161.7855 -78.5906 -177.7485 -59.7757 59.8482 175.0081 -5.6649 7.0604 -173.6126 -76.1693 46.7023 162.0551 91.4644 -145.6641 -30.3113 176.11 54.212 -61.6461 -61.0387 177.0633 61.2052 54.903 -66.995 177.1469 99.0273 -78.2337 -23.4685 159.2705 -139.9109 42.8282 -179.4055 -57.4023 58.3917 -57.799 64.2042 179.9982 58.6419 -179.3549 -63.5609 -177.9391 2.1801 -0.4828 179.6365 -2.7485 178.1281 179.6932 0.5698 179.8703 -59.9812 59.7255 58.1059 178.2545 -62.0389 -58.0914 62.0571 -178.2363 126.8842 6.0009 -114.1057 -53.2282 -174.1115 65.7819 62.3955 -58.431 -178.156 -59.6612 179.5123 59.7872 -177.8782 61.2952 -58.4298 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00120 0.00131 0.00188 0.00193 0.00235 0.00259 0.00261 0.00300 0.00337 0.00419 0.00527 0.00854 0.01089 0.01305 0.01538 0.01616 0.02185 0.02303 0.02537 0.02710 0.03444 0.03791 0.03810 0.03908 0.04276 0.04321 0.04400 0.04405 0.04449 0.04512 0.04545 0.04683 0.04835 0.05196 0.05531 0.05669 0.06000 0.06031 0.06067 0.06120 0.07004 0.07255 0.07896 0.08440 0.09928 0.10118 0.11265 0.11734 0.12016 0.12164 0.12175 0.12451 0.12668 0.12682 0.13375 0.13521 0.13575 0.14135 0.14279 0.14514 0.15349 0.15733 0.16114 0.16419 0.16479 0.16919 0.17398 0.17597 0.17645 0.18206 0.19198 0.19344 0.19519 0.19938 0.20377 0.20551 0.22093 0.22346 0.22942 0.23683 0.24189 0.24727 0.26828 0.26973 0.27777 0.28377 0.28511 0.29537 0.29912 0.30875 0.31874 0.31932 0.32210 0.32376 0.32723 0.32781 0.32809 0.32848 0.32936 0.32995 0.33107 0.33114 0.33317 0.33355 0.33452 0.33669 0.33743 0.33915 0.33922 0.34095 0.34142 0.34299 0.34593 0.35086 0.35405 0.35473 0.35735 0.36462 0.37713 0.39392 0.40844 0.46661 0.47078 0.47837 0.50543 0.56547 0.58611 0.59797 0.60443 Angle between quadratic step and forces= 74.82 degrees. 1 2 0.00049370 0.00000021 0.00000018 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 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 A78 A79 A80 A81 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 D94 D95 D96 D97 3.17403 2.74499 2.74605 3.10639 2.61805 2.53220 2.54664 2.48354 2.54568 2.79062 2.79077 2.55945 2.76014 1.90764 2.90963 2.84883 2.06420 2.06884 2.89191 2.07108 2.07261 2.65766 2.63351 2.89132 2.07364 2.07329 2.84105 2.06842 2.06987 2.07011 2.06646 2.05955 2.06896 2.88910 2.06387 2.06392 2.06901 2.05588 2.06050 2.05602 2.06050 2.06831 2.06456 2.06793 2.06850 1.89173 1.88174 1.72675 2.10911 1.90724 1.90833 2.13165 2.05270 2.01676 2.02571 2.02210 1.98720 2.17032 2.02250 2.07160 1.96685 1.91030 1.90010 1.92137 1.90454 1.85734 1.97062 1.90200 1.90501 1.91102 1.91406 1.85767 2.18298 2.12075 1.97858 1.96906 1.90450 1.90771 1.91189 1.91282 1.85432 2.13807 2.03427 2.11085 2.05952 2.02063 2.20294 1.94582 1.93927 1.93885 1.87972 1.87989 1.87731 2.17723 2.05151 2.05438 1.93960 1.92195 1.93113 1.90239 1.87151 1.89597 1.98639 1.89440 1.86059 1.92026 1.92443 1.87357 1.94573 1.92460 1.86804 1.91998 1.90893 1.89517 1.92518 1.86967 1.94389 1.89466 1.91932 1.90982 1.93523 1.93545 1.91931 1.89673 1.88601 1.88978 1.28035 -1.03048 -3.01568 -1.22608 1.17397 0.74891 -3.13422 3.09281 -0.79031 -0.20934 2.94623 0.00876 -3.13483 -0.01005 3.11889 -3.13704 -0.01106 0.01086 -3.11805 1.34615 -0.79188 -2.85024 -1.06850 3.07665 1.01829 0.76468 2.82369 -1.37167 -3.10230 -1.04328 1.04455 3.05447 -0.09887 0.12323 -3.03011 -1.32940 0.81511 2.82839 1.59635 -2.54232 -0.52903 3.07370 0.94618 -1.07593 -1.06533 3.09034 1.06823 0.95824 -1.16928 3.09180 1.72835 -1.36543 -0.40960 2.77980 -2.44191 0.74749 -3.13122 -1.00186 1.01913 -1.00878 1.12058 3.14156 1.02349 -3.13033 -1.10935 -3.10562 0.03805 -0.00843 3.13525 -0.04797 3.10892 3.13624 0.00994 3.13933 -1.04687 1.04241 1.01414 3.11113 -1.08278 -1.01389 1.08310 -3.11081 2.21455 0.10474 -1.99152 -0.92901 -3.03882 1.14811 1.08901 -1.01981 -3.10941 -1.04128 3.13308 1.04348 -3.10456 1.06980 -1.01979 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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-0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00005 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00009 -0.00002 -0.00007 0.00002 0.00003 -0.00005 -0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00002 0.00003 -0.00006 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00012 0.00012 0.00009 -0.00019 0.00000 -0.00021 -0.00002 -0.00017 0.00002 -0.00032 -0.00022 -0.00000 -0.00008 -0.00002 0.00010 0.00011 -0.00000 0.00002 -0.00010 -0.00026 -0.00029 -0.00029 -0.00048 -0.00051 -0.00051 -0.00104 -0.00102 -0.00100 -0.00085 -0.00083 -0.00081 0.00057 0.00068 -0.00054 -0.00043 -0.00041 -0.00043 -0.00041 0.00072 0.00070 0.00072 -0.00020 -0.00020 -0.00022 -0.00019 -0.00019 -0.00021 -0.00021 -0.00021 -0.00023 0.00043 0.00012 0.00042 0.00012 0.00047 0.00016 -0.00027 -0.00026 -0.00027 -0.00024 -0.00023 -0.00024 -0.00024 -0.00023 -0.00024 -0.00026 -0.00018 0.00002 0.00010 0.00014 0.00025 -0.00013 -0.00002 -0.00014 -0.00014 -0.00015 -0.00014 -0.00014 -0.00015 -0.00014 -0.00014 -0.00014 0.00129 0.00122 0.00134 0.00122 0.00115 0.00126 -0.00005 -0.00004 -0.00005 -0.00006 -0.00004 -0.00006 -0.00005 -0.00004 -0.00005 0.00006 -0.00002 -0.00000 -0.00006 -0.00009 0.00001 0.00000 0.00003 -0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00003 0.00000 0.00002 -0.00003 0.00004 -0.00005 -0.00001 0.00000 0.00003 0.00009 0.00002 0.00004 0.00006 0.00009 0.00005 -0.00002 0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00005 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00009 -0.00002 -0.00007 0.00002 0.00003 -0.00005 -0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00002 0.00003 -0.00006 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00012 0.00012 0.00009 -0.00019 0.00000 -0.00021 -0.00002 -0.00017 0.00002 -0.00032 -0.00022 -0.00000 -0.00008 -0.00002 0.00010 0.00011 -0.00000 0.00002 -0.00010 -0.00026 -0.00029 -0.00029 -0.00048 -0.00051 -0.00051 -0.00104 -0.00102 -0.00100 -0.00085 -0.00083 -0.00081 0.00057 0.00068 -0.00054 -0.00043 -0.00041 -0.00043 -0.00041 0.00072 0.00070 0.00072 -0.00020 -0.00020 -0.00022 -0.00019 -0.00019 -0.00021 -0.00021 -0.00021 -0.00023 0.00043 0.00012 0.00042 0.00012 0.00047 0.00016 -0.00027 -0.00026 -0.00027 -0.00024 -0.00023 -0.00024 -0.00024 -0.00023 -0.00024 -0.00026 -0.00018 0.00002 0.00010 0.00014 0.00025 -0.00013 -0.00002 -0.00014 -0.00014 -0.00015 -0.00014 -0.00014 -0.00015 -0.00014 -0.00014 -0.00014 0.00129 0.00122 0.00134 0.00122 0.00115 0.00126 -0.00005 -0.00004 -0.00005 -0.00006 -0.00004 -0.00006 -0.00005 -0.00004 -0.00005 3.17409 2.74498 2.74605 3.10634 2.61797 2.53221 2.54664 2.48357 2.54568 2.79060 2.79074 2.55943 2.76012 1.90763 2.90963 2.84885 2.06420 2.06885 2.89191 2.07107 2.07262 2.65764 2.63352 2.89133 2.07364 2.07329 2.84106 2.06842 2.06987 2.07011 2.06644 2.05956 2.06897 2.88910 2.06387 2.06392 2.06901 2.05588 2.06050 2.05602 2.06051 2.06831 2.06456 2.06793 2.06849 1.89172 1.88171 1.72675 2.10913 1.90721 1.90837 2.13160 2.05269 2.01677 2.02575 2.02220 1.98722 2.17037 2.02256 2.07169 1.96690 1.91028 1.90012 1.92136 1.90452 1.85732 1.97060 1.90204 1.90500 1.91101 1.91406 1.85767 2.18303 2.12070 1.97859 1.96907 1.90449 1.90771 1.91189 1.91281 1.85432 2.13808 2.03424 2.11087 2.05952 2.02065 2.20292 1.94582 1.93926 1.93886 1.87972 1.87989 1.87731 2.17725 2.05150 2.05438 1.93968 1.92193 1.93106 1.90242 1.87154 1.89592 1.98637 1.89442 1.86061 1.92025 1.92443 1.87358 1.94573 1.92459 1.86803 1.92001 1.90892 1.89518 1.92521 1.86970 1.94383 1.89465 1.91931 1.90985 1.93521 1.93544 1.91932 1.89674 1.88601 1.88979 1.28047 -1.03036 -3.01559 -1.22627 1.17398 0.74870 -3.13424 3.09264 -0.79029 -0.20966 2.94601 0.00875 -3.13491 -0.01006 3.11899 -3.13693 -0.01106 0.01089 -3.11815 1.34589 -0.79217 -2.85053 -1.06898 3.07614 1.01778 0.76364 2.82267 -1.37267 -3.10314 -1.04411 1.04374 3.05503 -0.09819 0.12269 -3.03054 -1.32982 0.81468 2.82799 1.59707 -2.54161 -0.52831 3.07350 0.94598 -1.07615 -1.06552 3.09015 1.06802 0.95803 -1.16949 3.09156 1.72878 -1.36531 -0.40918 2.77991 -2.44144 0.74765 -3.13148 -1.00212 1.01886 -1.00902 1.12034 3.14132 1.02326 -3.13056 -1.10959 -3.10588 0.03787 -0.00841 3.13535 -0.04783 3.10918 3.13611 0.00993 3.13919 -1.04701 1.04226 1.01400 3.11098 -1.08293 -1.01403 1.08296 -3.11095 2.21584 0.10596 -1.99018 -0.92779 -3.03767 1.14937 1.08895 -1.01986 -3.10946 -1.04134 3.13304 1.04343 -3.10462 1.06976 -1.01985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000002 0.002612 0.000494 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.193122e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 635 A 614 A 614 962 635 85 85 2049.7547105252 45 45 45 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 -0.0483358966 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.679623 0.000000 1.452589 2.543702 0.000000 1.453149 2.535014 2.527064 0.000000 5.172785 4.068528 5.447857 5.242098 0.000000 2.920040 2.314363 3.133508 3.086032 2.387504 0.000000 1.643832 2.526064 2.527601 2.529017 6.517456 4.432469 0.000000 5.008131 4.626099 4.913848 4.841478 2.310521 2.312094 6.615693 0.000000 4.436958 2.784820 5.246062 4.984240 3.813445 3.774933 4.837356 5.580071 0.000000 4.671123 3.270662 5.798758 4.893037 4.650383 4.470473 4.835937 6.292390 1.539710 0.000000 3.927056 2.353819 4.563582 4.341615 2.408044 2.415306 4.824825 4.074559 1.507538 2.536592 0.000000 5.647066 4.355577 6.786881 5.982990 6.096927 5.894512 5.393197 7.795240 2.558716 1.530333 3.900721 0.000000 5.019669 3.600862 5.498290 5.249166 1.339984 2.737650 6.111439 3.526604 2.585982 3.510287 1.406376 4.877716 0.000000 2.686256 1.385413 3.257972 3.131548 2.683232 1.314233 3.864214 3.486684 2.531965 3.278631 1.393596 4.640018 2.339770 0.000000 6.355893 5.322595 7.648352 6.425784 7.122721 6.848181 5.953503 8.697262 3.926255 2.549314 5.084715 1.530022 5.993575 5.683800 0.000000 4.262174 3.525261 4.393256 4.271851 1.347623 1.347117 5.766078 1.354404 4.226160 4.992933 2.720284 6.479415 2.299020 2.251491 7.449167 0.000000 6.407256 4.883113 6.933352 6.638331 2.420138 4.239957 7.348895 4.729226 3.046613 3.865408 2.532293 4.980840 1.503420 3.750038 6.083383 3.660373 0.000000 4.842019 4.949487 4.490264 4.602520 3.688136 2.807433 6.483417 1.460605 6.508419 7.162645 5.048567 8.637414 4.787364 4.120921 9.482866 2.490029 6.098141 0.000000 2.648800 3.089646 2.942890 3.868830 7.071434 5.113648 1.476731 7.324265 5.043382 5.307099 5.229133 5.634518 6.557197 4.428877 6.389579 6.415133 7.700293 7.232880 0.000000 2.645889 3.051419 3.866438 2.958058 6.889539 5.067657 1.476811 7.265111 4.726097 4.269141 5.000850 4.600925 6.317821 4.309014 4.844754 6.314775 7.399996 7.300033 2.475058 0.000000 4.956716 5.162929 4.173996 5.096937 4.405504 3.312195 6.518914 2.504764 6.897780 7.766180 5.509584 9.156052 5.384861 4.516101 10.143877 3.245979 6.703735 1.528843 7.003334 7.578343 0.000000 5.484009 3.812726 6.192378 6.052442 4.056644 4.540472 5.872393 6.082519 1.092327 2.164269 2.144045 2.808505 2.729788 3.400220 4.230596 4.747754 2.638953 7.148092 5.946455 5.752770 7.510296 0.000000 4.106807 2.523331 4.808392 4.930469 4.488077 4.009176 4.268584 6.021043 1.094783 2.158581 2.133666 2.752876 3.371717 2.722228 4.184266 4.691255 3.953874 6.783555 4.207877 4.293107 6.963897 1.751489 0.000000 3.857804 2.715308 5.121520 3.937864 4.776358 4.103211 3.989920 6.058946 2.160862 1.095969 2.731582 2.159265 3.844774 2.988985 2.775007 4.832222 4.525530 6.747517 4.687267 3.335398 7.382982 3.061716 2.524129 0.000000 5.343618 3.981614 6.481877 5.334431 4.448999 4.695887 5.692975 6.203630 2.163683 1.096780 2.791924 2.162094 3.359875 3.676834 2.784583 4.966573 3.479823 7.196335 6.298597 5.088843 7.972424 2.495711 3.060894 1.756221 0.000000 5.349970 4.156071 6.411158 5.896488 6.510544 6.007358 4.854540 8.076891 2.774468 2.155481 4.157877 1.097323 5.313333 4.710865 2.160634 6.755006 5.571694 8.802221 4.871304 4.128153 9.160623 3.129378 2.515872 2.509430 3.063597 0.000000 6.506885 5.079894 7.547571 6.909674 6.282246 6.433296 6.330801 8.193023 2.784991 2.157704 4.205638 1.097137 4.982067 5.181259 2.161175 6.858995 4.770322 9.157346 6.439772 5.639241 9.649633 2.588924 3.062476 3.062848 2.510752 1.755391 0.000000 7.187142 6.187262 8.449246 7.341124 8.116389 7.841369 6.601655 9.737379 4.735932 3.503300 6.013364 2.183094 6.938920 6.636802 1.094563 8.468536 6.934063 10.517743 6.883640 5.449203 11.121275 4.918611 4.857019 3.781422 3.790421 2.504927 2.505558 0.000000 6.903998 5.829042 8.219111 6.806760 7.045575 7.047772 6.697157 8.686348 4.252886 2.816410 5.265853 2.178986 5.957781 5.970923 1.095329 7.484188 5.893360 9.560303 7.260212 5.601792 10.354245 4.448834 4.750601 3.135176 2.605302 3.078528 2.525519 1.768286 0.000000 5.817745 5.037736 7.181305 5.767378 7.250431 6.657699 5.312318 8.575349 4.245113 2.814127 5.226663 2.178783 6.238480 5.563942 1.095455 7.387525 6.562473 9.217567 5.902583 4.064176 9.896041 4.784962 4.414775 2.592669 3.144530 2.524416 3.078753 1.768499 1.767449 0.000000 6.625138 5.081434 7.349593 6.755053 3.190311 4.760928 7.414396 5.448100 2.918797 3.336550 2.809044 4.332133 2.154388 4.103815 5.286686 4.335769 1.093522 6.785470 7.833904 7.246541 7.505993 2.459058 3.949350 4.106770 2.741215 5.081283 4.065204 6.120984 4.977333 5.841533 0.000000 7.148307 5.722428 7.598652 7.268383 2.486263 4.698407 8.218154 4.650576 4.114553 4.850898 3.424259 5.992552 2.139005 4.476130 7.004500 3.831541 1.089869 6.093979 8.630555 8.309002 6.778309 3.722485 5.018658 5.451201 4.338263 6.633589 5.762362 7.869984 6.707306 7.473315 1.777524 0.000000 6.754320 5.156385 7.170828 7.193592 3.111601 4.750449 7.585192 5.366397 3.105399 4.176778 2.883800 5.076012 2.149340 4.147617 6.332415 4.277786 1.094845 6.688148 7.728428 7.705445 7.080324 2.420452 3.822493 4.951867 3.991052 5.538221 4.709251 7.072336 6.255752 6.904760 1.761738 1.774516 0.000000 5.991164 5.492459 5.886426 5.819527 2.438502 3.203647 7.583215 1.009477 6.098966 6.849611 4.604428 8.350793 3.772036 4.260090 9.267652 2.011727 4.724796 2.137349 8.254696 8.194281 3.061107 6.456024 6.626634 6.732713 6.648414 8.705882 8.648293 10.306964 9.173566 9.227448 5.504448 4.418703 5.363575 0.000000 4.118017 4.472859 3.922417 3.672409 4.007390 2.594934 5.739516 2.083429 6.321849 6.791828 4.946819 8.240702 4.929021 3.853011 8.969347 2.711141 6.328371 1.092152 6.638607 6.499478 2.161847 7.090190 6.562608 6.232106 6.868619 8.381504 8.870387 10.004820 9.077651 8.596503 6.879614 6.453051 6.975807 2.937089 0.000000 5.819677 5.984874 5.484199 5.421557 4.358638 3.819238 7.455220 2.058624 7.453055 8.041991 5.974046 9.542199 5.564985 5.124631 10.322569 3.317932 6.769776 1.092181 8.265277 8.225590 2.164887 8.055974 7.798509 7.626880 7.976525 9.769748 10.051336 11.378671 10.323823 10.047239 7.448099 6.617712 7.420248 2.318436 1.759825 0.000000 3.050906 2.864533 3.443343 4.315733 6.705014 5.024955 2.136276 7.286122 4.268653 4.643782 4.670383 4.858683 6.026898 4.127966 5.772701 6.240344 7.033517 7.402269 1.094872 2.768195 7.201250 5.079307 3.328476 4.211670 5.690610 4.033838 5.564171 6.225922 6.669677 5.448663 7.140252 8.015611 6.960440 8.154524 6.909906 8.468917 0.000000 2.782109 3.399374 2.501381 4.113945 7.121215 5.080060 2.116026 7.144728 5.550355 6.034717 5.524544 6.492998 6.754340 4.601643 7.354429 6.360069 7.967201 6.917692 1.087927 3.409393 6.477394 6.415943 4.706899 5.455026 6.993792 5.755345 7.234856 7.883575 8.189566 6.907104 8.240759 8.838782 7.955340 8.071745 6.397463 7.946105 1.788126 0.000000 3.543840 4.090904 3.865769 4.588336 8.119659 6.159150 2.076741 8.370172 5.874040 5.972383 6.204440 6.081517 7.561907 5.457086 6.670049 7.471070 8.656680 8.230990 1.090369 2.676110 8.000070 6.751837 5.013753 5.330465 6.985776 5.231296 6.912053 7.031027 7.610185 6.112194 8.717380 9.614262 8.671089 9.312226 7.582555 9.241843 1.783171 1.768793 0.000000 2.768135 3.320790 4.114808 2.506183 6.787341 4.981671 2.116568 7.022706 5.028007 4.388632 5.127443 4.891148 6.328948 4.381613 4.932527 6.165876 7.440887 7.022796 3.410258 1.088000 7.487871 6.083560 4.814996 3.332334 5.017843 4.643099 5.967319 5.641743 5.522485 4.043561 7.241252 8.271502 7.892289 7.946892 6.136676 7.862141 3.764904 4.219476 3.655262 0.000000 3.539299 4.068770 4.589734 3.861203 7.969171 6.122396 2.078015 8.317539 5.623975 5.107683 6.026444 5.179410 7.367279 5.367342 5.261919 7.387846 8.406329 8.283399 2.688823 1.090371 8.492568 6.600869 5.099934 4.231037 5.955145 4.584557 6.209095 5.686839 6.100954 4.423358 8.216046 9.341344 8.662859 9.258467 7.456624 9.200412 3.098074 3.657182 2.427019 1.768530 0.000000 3.058196 2.833397 4.305792 3.489871 6.519936 4.992221 2.134771 7.241538 3.877405 3.342181 4.413689 3.533454 5.767207 4.007574 3.881051 6.149221 6.700034 7.488478 2.756080 1.094505 7.804594 4.847133 3.446371 2.527360 4.241357 3.034467 4.560559 4.484257 4.698466 3.225433 6.468455 7.665213 6.945656 8.108458 6.786397 8.445955 2.598443 3.760897 3.061697 1.787471 1.783434 0.000000 4.194833 4.349151 3.305695 4.604557 4.222127 2.810008 5.687954 2.802367 6.178696 7.120824 4.890469 8.435845 4.978484 3.843746 9.488029 3.072103 6.344453 2.172927 6.037868 6.818241 1.092518 6.816822 6.118214 6.749008 7.452251 8.347206 8.933294 10.421060 9.789550 9.253167 7.132744 6.579362 6.617174 3.508416 2.508167 3.075039 6.198288 5.482318 7.049326 6.855060 7.711098 7.011593 0.000000 5.886154 5.897308 5.073564 6.106558 4.542956 3.968284 7.428198 2.773888 7.327076 8.320872 5.921383 9.710727 5.597133 5.116800 10.778598 3.610335 6.769779 2.174426 7.800888 8.492055 1.094303 7.807828 7.424772 8.057731 8.482288 9.740835 10.103358 11.748515 10.956422 10.619803 7.670538 6.723196 7.066885 2.992131 3.074782 2.523191 7.905212 7.239589 8.821057 8.448768 9.421457 8.636999 1.776715 0.000000 5.260686 5.773305 4.345289 5.328722 5.443251 4.124988 6.757976 3.435685 7.768307 8.562285 6.423404 9.927112 6.401658 5.315332 10.854175 4.224454 7.756395 2.162987 7.263355 7.886093 1.094601 8.447697 7.766879 8.080702 8.809139 9.878622 10.490001 11.824894 11.100529 10.519779 8.523945 7.846806 8.145144 3.987073 2.496365 2.491370 7.608101 6.658224 8.188421 7.763773 8.726754 8.248703 1.770092 1.773957 0.000000 C13H24N4O3S 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 0 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0005,2.197,-.1508;.4292,.669,.3992;-1.0202,2.7326,.7332;-.2275,2.1062,-1.5831;-1.99,-2.5756,-.0166;-1.644,-.2158,-.1252;1.4213,2.976,.1259;-3.69,-1.1499,-.6615;1.6265,-1.7936,.9062;2.5682,-1.7018,-.3085;.1732,-1.6674,.5262;4.0478,-1.7342,.081;-.7158,-2.7447,.3621;-.4018,-.429,.2469;4.9817,-1.6283,-1.1263;-2.4095,-1.3169,-.2528;-.2706,-4.1591,.6105;-4.3294,.1485,-.8586;1.7692,3.2075,1.5423;2.5631,2.5486,-.7074;-4.7306,.8429,.4429;1.7972,-2.7378,1.4282;1.8827,-.9983,1.6136;2.3544,-.7769,-.8561;2.3495,-2.5275,-.9965;4.2541,-.912,.7779;4.2584,-2.6611,.629;6.0332,-1.6513,-.8231;4.8185,-2.4558,-1.8251;4.8132,-.6948,-1.6742;.6298,-4.3955,.0367;-1.0615,-4.8554,.3326;-.0295,-4.3077,1.6681;-4.2672,-1.9779,-.6517;-3.6512,.7865,-1.4293;-5.21,-.0285,-1.48;2.1447,2.2952,2.0172;.9046,3.5815,2.0865;2.5475,3.9709,1.5594;2.252,2.4334,-1.7436;3.312,3.3395,-.6558;2.9963,1.6127,-.341;-3.8524,1.0586,1.0559;-5.4178,.2189,1.0225;-5.2313,1.7909,.2219; 0.3099889 0.2389715 0.1493001 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= 614 RedAO= T EigKep= 1.01D-06 NBF= 614 NBsUse= 613 1.00D-06 EigRej= 1.74D-07 NBFU= 613 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= 632 632 632 632 632 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1353.03206050586 -1353.03206051 1 1.348429979522e+03 -7.272019190936e+03 2.520852773609e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323802021 LenY= 11323398161 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 13957 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 780000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.49D-14 1.00D-09 XBig12= 2.21D+02 7.50D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.49D-14 1.00D-09 XBig12= 3.58D+01 1.23D+00. 135 vectors produced by pass 2 Test12= 4.49D-14 1.00D-09 XBig12= 3.42D-01 7.28D-02. 135 vectors produced by pass 3 Test12= 4.49D-14 1.00D-09 XBig12= 1.58D-03 2.92D-03. 135 vectors produced by pass 4 Test12= 4.49D-14 1.00D-09 XBig12= 3.78D-06 1.22D-04. 104 vectors produced by pass 5 Test12= 4.49D-14 1.00D-09 XBig12= 5.28D-09 6.35D-06. 32 vectors produced by pass 6 Test12= 4.49D-14 1.00D-09 XBig12= 7.80D-12 5.03D-07. 3 vectors produced by pass 7 Test12= 4.49D-14 1.00D-09 XBig12= 1.19D-14 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 814 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.903 -1.541 309.229 19.492 -5.300 232.281 350.512 -1.662 324.808 24.256 -4.735 264.255 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT40897.900S 2022-07-19T21:44:18.000 -89.11379 -19.19367 -19.14792 -19.14779 -14.37185 -14.32974 -14.31215 -14.30534 -10.28570 -10.27703 -10.22919 -10.20623 -10.20621 -10.19798 -10.18012 -10.16925 -10.16315 -10.15928 -10.15892 -10.15148 -10.15098 -8.17209 -6.13594 -6.13396 -6.13350 -1.17640 -1.08097 -1.04526 -1.00618 -0.96223 -0.92072 -0.89511 -0.82142 -0.78395 -0.75391 -0.74321 -0.73076 -0.72907 -0.70708 -0.66492 -0.65659 -0.62192 -0.61836 -0.58513 -0.57676 -0.56474 -0.54856 -0.52940 -0.51754 -0.51090 -0.47768 -0.47387 -0.46767 -0.46413 -0.45819 -0.45501 -0.44099 -0.43149 -0.42797 -0.42458 -0.41733 -0.41503 -0.40976 -0.40815 -0.39678 -0.39330 -0.38996 -0.38418 -0.37918 -0.37381 -0.36831 -0.35825 -0.35159 -0.34780 -0.34370 -0.34314 -0.33559 -0.33240 -0.32134 -0.31329 -0.29983 -0.29200 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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 S O O O N N N N 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 H H H H H H 0.782508 -0.041284 -0.232333 -0.292770 -0.202019 -0.119045 -0.327233 -0.298616 -1.688111 -0.009579 1.675316 -0.298968 -0.287943 -0.296456 -0.653089 0.072915 -0.561487 -0.144032 -0.374544 -0.428091 -0.414924 0.169678 0.175626 0.142459 0.142331 0.143403 0.144716 0.147334 0.144583 0.139444 0.181668 0.169815 0.189442 0.329941 0.165439 0.160537 0.186488 0.195167 0.180730 0.196686 0.182853 0.198717 0.153849 0.147028 0.151851 -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 S O O O N N N N C C C C C C C C C C C C C 0.782508 -0.041284 -0.232333 -0.292770 -0.202019 -0.119045 -0.327233 0.031325 -1.342807 0.275211 1.675316 -0.010848 -0.287943 -0.296456 -0.221728 0.072915 -0.020562 0.181944 0.187840 0.150165 0.037803 0.00000 2.00313028e+00 -6.29997976e-01 8.34778040e-01 3.42902528e+02 -1.54068029e+00 3.09228952e+02 1.94917469e+01 -5.30030939e+00 2.32281190e+02 -11.4839 -1.9980 0.0013 0.0015 0.0017 6.9435 24.2824 30.1039 32.6207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5533 29.9492 32.5030 39.4882 51.6661 72.2521 75.5044 83.2902 88.5782 114.7109 122.6369 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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) 0 1-A -1353.0320605 4.131E-9 5.064E-6 0.376612 0.400839 -1352.6312215 -1352.6302773 -1352.7110872 -6.5770201,14.35054,-7.7735199,4.5673987,1.1577738,4.8861794 C01 [X(C13H24N4O3S1)] 1.0682897 -1.7940072 -0.8640474 3.865059 0.9287587 0.1223079 0.188366 3.4143767 0.1268554 -0.2116585 -0.1267433 2.7580164 -2.6885496 -1.3277369 0.0933127 -1.0626584 -1.5807626 -0.0708424 0.1468522 -0.0210039 -0.5603814 -1.2052303 0.0896042 -0.2223985 0.2989378 -1.1792039 0.2126759 -0.3461454 0.3177048 -0.9505972 -0.9135332 -0.171511 -0.0488535 -0.0330279 -0.8829095 -0.1399958 0.2521897 -0.1113433 -1.4937926 -1.21866 1.0294355 0.346497 0.0261414 -1.4829137 -0.2333502 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Gaussian 16 19-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C13H24N4O3S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2290999999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/bupirimate/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction bupirimate CONF40 octanol 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 32 16 16 16 14 14 14 14 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 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 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 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 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 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 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 635 A 614 A 614 962 635 85 85 2049.7547105252 45 45 45 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 -0.0483358966 PCM SMD-Coulomb. 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5.817745 5.037736 7.181305 5.767378 7.250431 6.657699 5.312318 8.575349 4.245113 2.814127 5.226663 2.178783 6.238480 5.563942 1.095455 7.387525 6.562473 9.217567 5.902583 4.064176 9.896041 4.784962 4.414775 2.592669 3.144530 2.524416 3.078753 1.768499 1.767449 0.000000 6.625138 5.081434 7.349593 6.755053 3.190311 4.760928 7.414396 5.448100 2.918797 3.336550 2.809044 4.332133 2.154388 4.103815 5.286686 4.335769 1.093522 6.785470 7.833904 7.246541 7.505993 2.459058 3.949350 4.106770 2.741215 5.081283 4.065204 6.120984 4.977333 5.841533 0.000000 7.148307 5.722428 7.598652 7.268383 2.486263 4.698407 8.218154 4.650576 4.114553 4.850898 3.424259 5.992552 2.139005 4.476130 7.004500 3.831541 1.089869 6.093979 8.630555 8.309002 6.778309 3.722485 5.018658 5.451201 4.338263 6.633589 5.762362 7.869984 6.707306 7.473315 1.777524 0.000000 6.754320 5.156385 7.170828 7.193592 3.111601 4.750449 7.585192 5.366397 3.105399 4.176778 2.883800 5.076012 2.149340 4.147617 6.332415 4.277786 1.094845 6.688148 7.728428 7.705445 7.080324 2.420452 3.822493 4.951867 3.991052 5.538221 4.709251 7.072336 6.255752 6.904760 1.761738 1.774516 0.000000 5.991164 5.492459 5.886426 5.819527 2.438502 3.203647 7.583215 1.009477 6.098966 6.849611 4.604428 8.350793 3.772036 4.260090 9.267652 2.011727 4.724796 2.137349 8.254696 8.194281 3.061107 6.456024 6.626634 6.732713 6.648414 8.705882 8.648293 10.306964 9.173566 9.227448 5.504448 4.418703 5.363575 0.000000 4.118017 4.472859 3.922417 3.672409 4.007390 2.594934 5.739516 2.083429 6.321849 6.791828 4.946819 8.240702 4.929021 3.853011 8.969347 2.711141 6.328371 1.092152 6.638607 6.499478 2.161847 7.090190 6.562608 6.232106 6.868619 8.381504 8.870387 10.004820 9.077651 8.596503 6.879614 6.453051 6.975807 2.937089 0.000000 5.819677 5.984874 5.484199 5.421557 4.358638 3.819238 7.455220 2.058624 7.453055 8.041991 5.974046 9.542199 5.564985 5.124631 10.322569 3.317932 6.769776 1.092181 8.265277 8.225590 2.164887 8.055974 7.798509 7.626880 7.976525 9.769748 10.051336 11.378671 10.323823 10.047239 7.448099 6.617712 7.420248 2.318436 1.759825 0.000000 3.050906 2.864533 3.443343 4.315733 6.705014 5.024955 2.136276 7.286122 4.268653 4.643782 4.670383 4.858683 6.026898 4.127966 5.772701 6.240344 7.033517 7.402269 1.094872 2.768195 7.201250 5.079307 3.328476 4.211670 5.690610 4.033838 5.564171 6.225922 6.669677 5.448663 7.140252 8.015611 6.960440 8.154524 6.909906 8.468917 0.000000 2.782109 3.399374 2.501381 4.113945 7.121215 5.080060 2.116026 7.144728 5.550355 6.034717 5.524544 6.492998 6.754340 4.601643 7.354429 6.360069 7.967201 6.917692 1.087927 3.409393 6.477394 6.415943 4.706899 5.455026 6.993792 5.755345 7.234856 7.883575 8.189566 6.907104 8.240759 8.838782 7.955340 8.071745 6.397463 7.946105 1.788126 0.000000 3.543840 4.090904 3.865769 4.588336 8.119659 6.159150 2.076741 8.370172 5.874040 5.972383 6.204440 6.081517 7.561907 5.457086 6.670049 7.471070 8.656680 8.230990 1.090369 2.676110 8.000070 6.751837 5.013753 5.330465 6.985776 5.231296 6.912053 7.031027 7.610185 6.112194 8.717380 9.614262 8.671089 9.312226 7.582555 9.241843 1.783171 1.768793 0.000000 2.768135 3.320790 4.114808 2.506183 6.787341 4.981671 2.116568 7.022706 5.028007 4.388632 5.127443 4.891148 6.328948 4.381613 4.932527 6.165876 7.440887 7.022796 3.410258 1.088000 7.487871 6.083560 4.814996 3.332334 5.017843 4.643099 5.967319 5.641743 5.522485 4.043561 7.241252 8.271502 7.892289 7.946892 6.136676 7.862141 3.764904 4.219476 3.655262 0.000000 3.539299 4.068770 4.589734 3.861203 7.969171 6.122396 2.078015 8.317539 5.623975 5.107683 6.026444 5.179410 7.367279 5.367342 5.261919 7.387846 8.406329 8.283399 2.688823 1.090371 8.492568 6.600869 5.099934 4.231037 5.955145 4.584557 6.209095 5.686839 6.100954 4.423358 8.216046 9.341344 8.662859 9.258467 7.456624 9.200412 3.098074 3.657182 2.427019 1.768530 0.000000 3.058196 2.833397 4.305792 3.489871 6.519936 4.992221 2.134771 7.241538 3.877405 3.342181 4.413689 3.533454 5.767207 4.007574 3.881051 6.149221 6.700034 7.488478 2.756080 1.094505 7.804594 4.847133 3.446371 2.527360 4.241357 3.034467 4.560559 4.484257 4.698466 3.225433 6.468455 7.665213 6.945656 8.108458 6.786397 8.445955 2.598443 3.760897 3.061697 1.787471 1.783434 0.000000 4.194833 4.349151 3.305695 4.604557 4.222127 2.810008 5.687954 2.802367 6.178696 7.120824 4.890469 8.435845 4.978484 3.843746 9.488029 3.072103 6.344453 2.172927 6.037868 6.818241 1.092518 6.816822 6.118214 6.749008 7.452251 8.347206 8.933294 10.421060 9.789550 9.253167 7.132744 6.579362 6.617174 3.508416 2.508167 3.075039 6.198288 5.482318 7.049326 6.855060 7.711098 7.011593 0.000000 5.886154 5.897308 5.073564 6.106558 4.542956 3.968284 7.428198 2.773888 7.327076 8.320872 5.921383 9.710727 5.597133 5.116800 10.778598 3.610335 6.769779 2.174426 7.800888 8.492055 1.094303 7.807828 7.424772 8.057731 8.482288 9.740835 10.103358 11.748515 10.956422 10.619803 7.670538 6.723196 7.066885 2.992131 3.074782 2.523191 7.905212 7.239589 8.821057 8.448768 9.421457 8.636999 1.776715 0.000000 5.260686 5.773305 4.345289 5.328722 5.443251 4.124988 6.757976 3.435685 7.768307 8.562285 6.423404 9.927112 6.401658 5.315332 10.854175 4.224454 7.756395 2.162987 7.263355 7.886093 1.094601 8.447697 7.766879 8.080702 8.809139 9.878622 10.490001 11.824894 11.100529 10.519779 8.523945 7.846806 8.145144 3.987073 2.496365 2.491370 7.608101 6.658224 8.188421 7.763773 8.726754 8.248703 1.770092 1.773957 0.000000 C13H24N4O3S 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 0 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0005,2.197,-.1508;.4292,.669,.3992;-1.0202,2.7326,.7332;-.2275,2.1062,-1.5831;-1.99,-2.5756,-.0166;-1.644,-.2158,-.1252;1.4213,2.976,.1259;-3.69,-1.1499,-.6615;1.6265,-1.7936,.9062;2.5682,-1.7018,-.3085;.1732,-1.6674,.5262;4.0478,-1.7342,.081;-.7158,-2.7447,.3621;-.4018,-.429,.2469;4.9817,-1.6283,-1.1263;-2.4095,-1.3169,-.2528;-.2706,-4.1591,.6105;-4.3294,.1485,-.8586;1.7692,3.2075,1.5423;2.5631,2.5486,-.7074;-4.7306,.8429,.4429;1.7972,-2.7378,1.4282;1.8827,-.9983,1.6136;2.3544,-.7769,-.8561;2.3495,-2.5275,-.9965;4.2541,-.912,.7779;4.2584,-2.6611,.629;6.0332,-1.6513,-.8231;4.8185,-2.4558,-1.8251;4.8132,-.6948,-1.6742;.6298,-4.3955,.0367;-1.0615,-4.8554,.3326;-.0295,-4.3077,1.6681;-4.2672,-1.9779,-.6517;-3.6512,.7865,-1.4293;-5.21,-.0285,-1.48;2.1447,2.2952,2.0172;.9046,3.5815,2.0865;2.5475,3.9709,1.5594;2.252,2.4334,-1.7436;3.312,3.3395,-.6558;2.9963,1.6127,-.341;-3.8524,1.0586,1.0559;-5.4178,.2189,1.0225;-5.2313,1.7909,.2219; 0.3099889 0.2389715 0.1493001 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= 614 RedAO= T EigKep= 1.01D-06 NBF= 614 NBsUse= 613 1.00D-06 EigRej= 1.74D-07 NBFU= 613 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= 632 632 632 632 632 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1353.03206050593 -1353.03206050587 0.000000000060 -1353.03206051 2 1.348429979376e+03 -7.272019190183e+03 2.520852773002e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323802021 LenY= 11323398161 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. PT551.500S 2022-07-19T21:45:29.000 -89.11379 -19.19367 -19.14792 -19.14779 -14.37185 -14.32974 -14.31215 -14.30534 -10.28570 -10.27703 -10.22919 -10.20623 -10.20621 -10.19798 -10.18012 -10.16925 -10.16315 -10.15928 -10.15892 -10.15148 -10.15098 -8.17209 -6.13594 -6.13396 -6.13350 -1.17640 -1.08097 -1.04526 -1.00618 -0.96223 -0.92072 -0.89511 -0.82142 -0.78395 -0.75391 -0.74321 -0.73076 -0.72907 -0.70708 -0.66492 -0.65659 -0.62192 -0.61836 -0.58513 -0.57676 -0.56474 -0.54856 -0.52940 -0.51754 -0.51090 -0.47768 -0.47387 -0.46767 -0.46413 -0.45819 -0.45501 -0.44099 -0.43149 -0.42797 -0.42458 -0.41733 -0.41503 -0.40976 -0.40815 -0.39678 -0.39330 -0.38996 -0.38418 -0.37918 -0.37381 -0.36831 -0.35825 -0.35159 -0.34780 -0.34370 -0.34314 -0.33559 -0.33240 -0.32134 -0.31329 -0.29983 -0.29200 -0.28359 -0.26269 -0.21750 -0.03160 -0.00821 -0.00047 0.00910 0.01123 0.01626 0.01856 0.02654 0.02857 0.03344 0.03575 0.03858 0.04344 0.04831 0.05227 0.05418 0.06208 0.06561 0.06670 0.07003 0.07106 0.07307 0.07562 0.07883 0.08384 0.08491 0.08783 0.09037 0.09213 0.09906 0.10157 0.10480 0.10913 0.11021 0.11199 0.11625 0.11893 0.12563 0.12771 0.13008 0.13688 0.13859 0.14316 0.14545 0.14799 0.14937 0.15496 0.15787 0.16257 0.16736 0.16906 0.17170 0.17475 0.17902 0.18112 0.18303 0.18581 0.18881 0.19242 0.19600 0.19838 0.20186 0.20492 0.20680 0.20950 0.21154 0.21389 0.21667 0.22161 0.22516 0.22667 0.22954 0.23207 0.23309 0.23985 0.24125 0.24384 0.24554 0.25049 0.25260 0.25430 0.25761 0.25955 0.26483 0.26677 0.26919 0.27462 0.27813 0.27913 0.28010 0.28143 0.28769 0.28853 0.29095 0.29331 0.29909 0.29969 0.30605 0.31065 0.31493 0.31946 0.32157 0.32435 0.32718 0.33118 0.33404 0.33897 0.34181 0.34743 0.34997 0.35184 0.35679 0.36249 0.36683 0.36973 0.37763 0.37941 0.38640 0.39185 0.39430 0.40175 0.40817 0.41278 0.41607 0.42419 0.42915 0.43156 0.43679 0.44290 0.44326 0.45801 0.46127 0.46366 0.46832 0.47669 0.48560 0.48722 0.49602 0.50852 0.51560 0.51980 0.52799 0.53495 0.54235 0.54995 0.55789 0.56610 0.56783 0.57518 0.58959 0.59104 0.59457 0.60189 0.60611 0.61717 0.62005 0.62378 0.62993 0.63601 0.63811 0.64629 0.64795 0.66002 0.66216 0.66730 0.67176 0.67801 0.68218 0.69121 0.69231 0.69686 0.69875 0.70271 0.70628 0.71243 0.71560 0.71950 0.72205 0.73290 0.73487 0.74172 0.74898 0.75474 0.76110 0.77194 0.77651 0.78339 0.79029 0.79468 0.80225 0.81071 0.81273 0.81990 0.82708 0.83678 0.84567 0.85578 0.86754 0.87336 0.88423 0.88912 0.90161 0.91427 0.91766 0.92828 0.93816 0.94191 0.95277 0.95545 0.97018 0.97497 0.97749 0.99907 1.00712 1.01030 1.01546 1.01817 1.02934 1.03190 1.04519 1.05293 1.05759 1.06642 1.07010 1.07682 1.08733 1.09972 1.11199 1.11866 1.12440 1.14426 1.14966 1.15739 1.17728 1.17858 1.18733 1.20176 1.21077 1.22161 1.23126 1.23976 1.24554 1.25818 1.26724 1.27376 1.28007 1.30534 1.30994 1.32423 1.33723 1.34651 1.35245 1.37118 1.37518 1.40138 1.41973 1.42858 1.43420 1.44662 1.45715 1.46830 1.47019 1.47616 1.48931 1.49170 1.50076 1.52202 1.52626 1.53156 1.53264 1.54716 1.55231 1.55825 1.56403 1.57005 1.57684 1.58259 1.58614 1.59193 1.59425 1.60406 1.60836 1.61349 1.62149 1.62197 1.63071 1.63145 1.63501 1.64394 1.64979 1.66248 1.66620 1.67706 1.67819 1.68465 1.69702 1.69906 1.70449 1.71406 1.71827 1.72711 1.73349 1.75039 1.76047 1.76848 1.77547 1.78245 1.78593 1.80107 1.80513 1.80685 1.82485 1.83062 1.83490 1.84521 1.85155 1.86738 1.87698 1.89441 1.89919 1.91190 1.92098 1.93756 1.95180 1.95985 1.97362 1.97955 1.98633 2.00326 2.02166 2.02497 2.04336 2.05069 2.06215 2.07607 2.07992 2.09151 2.10153 2.11080 2.12182 2.12959 2.13443 2.14493 2.17314 2.17606 2.18437 2.18941 2.20743 2.21579 2.23206 2.24816 2.25438 2.28948 2.31289 2.32867 2.33099 2.33673 2.34152 2.34837 2.37928 2.38979 2.39593 2.41929 2.42564 2.43394 2.44508 2.45378 2.46806 2.47181 2.48289 2.50055 2.51324 2.52198 2.52504 2.52951 2.53618 2.54185 2.54397 2.55252 2.55791 2.56498 2.57167 2.57702 2.58268 2.58843 2.59640 2.60327 2.61649 2.61973 2.62784 2.62897 2.63872 2.65056 2.65843 2.66550 2.67191 2.67346 2.69369 2.69662 2.70012 2.71186 2.71449 2.72292 2.73616 2.74481 2.75271 2.76911 2.78183 2.78949 2.79788 2.80710 2.81373 2.81512 2.82132 2.82746 2.84182 2.84891 2.85386 2.86264 2.86684 2.88758 2.89348 2.89794 2.90324 2.92591 2.93410 2.94505 2.95211 2.95715 2.97666 2.98705 2.99257 3.01741 3.01818 3.03617 3.04477 3.07733 3.08987 3.09840 3.10478 3.13115 3.14488 3.16889 3.18469 3.23496 3.27180 3.29639 3.32187 3.39015 3.42082 3.44626 3.46586 3.49774 3.54829 3.56675 3.60635 3.61198 3.68973 3.69430 3.71124 3.77425 3.78017 3.78426 3.79677 3.80098 3.81521 3.81725 3.81893 3.82148 3.83158 3.85491 3.85529 3.87711 3.89369 3.95401 3.97100 3.98756 4.00342 4.02763 4.05265 4.11019 4.21808 4.23239 4.28556 4.34873 4.39970 4.42590 4.44695 4.55927 4.77673 4.78944 4.87095 5.00538 5.04197 5.06501 5.10220 5.12643 5.15269 5.21206 5.28010 5.30977 5.32281 5.71715 8.18943 17.32709 17.44841 17.50589 23.71791 23.87800 23.88630 23.90716 23.91363 23.93002 23.93654 23.94205 23.95840 23.98202 23.98890 24.00479 24.09793 35.43375 35.59402 35.72340 35.73296 49.85711 49.90314 49.95772 189.29702 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 S O O O N N N N 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 H H H H H H 0.782508 -0.041284 -0.232333 -0.292770 -0.202019 -0.119045 -0.327233 -0.298616 -1.688111 -0.009579 1.675316 -0.298968 -0.287943 -0.296456 -0.653089 0.072915 -0.561487 -0.144032 -0.374544 -0.428091 -0.414924 0.169678 0.175626 0.142459 0.142331 0.143403 0.144716 0.147334 0.144583 0.139444 0.181668 0.169815 0.189442 0.329941 0.165439 0.160537 0.186488 0.195167 0.180730 0.196686 0.182853 0.198717 0.153849 0.147028 0.151851 -0.00000 5.0915 -1.6013 2.1218 5.7436 -112.6333 -132.6835 -138.7068 11.7929 5.5172 2.7505 15.3746 -4.6756 -10.6990 11.7929 5.5172 2.7505 -71.9995 15.0077 11.7581 63.6352 27.3400 -18.0538 6.4131 8.8004 22.0967 4.6556 -5085.8443 -3891.0020 -667.3647 179.4713 137.3344 99.7416 24.1747 17.3463 20.4639 -1511.4783 -1045.9198 -757.7504 4.1856 40.3242 32.4973 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2022-07-19T00:00:00.000 0 Wavefunction bupirimateCONF40 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1353.0320605 RMSD=2.965e-09 Dipole=1.0682896,-1.7940077,-0.8640477 Quadrupole=-6.577021,14.3505387,-7.7735177,4.5673966,1.1577752,4.8861797 PG=C01 [X(C13H24N4O3S1)] 0 -2.1151388892 -0.5653711222 0.1520596591 0 -0.5277786168 -0.6287328578 -0.3932906147 0 -2.8635611897 0.3245601436 -0.7185151201 0 -2.0833842938 -0.3493136457 1.5887064188 0 2.0866942032 2.4509773767 0.0892383932 0 -0.1348596504 1.5804781731 0.1735210524 0 -2.5528799393 -2.1197861159 -0.1551195809 0 0.3121560175 3.7739443377 0.7520201093 0 2.1431979913 -1.2310884858 -0.9014985628 0 2.2614231897 -2.1915137567 0.296130125 0 1.6913003052 0.1492559838 -0.4976318224 0 2.6278121931 -3.6183383336 -0.1184171478 0 2.540029 1.2548286601 -0.3098520831 0 0.3541905802 0.4252313405 -0.2181967217 0 2.7305469217 -4.5741963421 1.0718555383 0 0.7649725573 2.5718152355 0.3227742139 0 4.01922148 1.1442506956 -0.5548677748 0 -1.0975783695 4.100788209 0.9499808239 0 -2.694701247 -2.4846413561 -1.5790236745 0 -1.8823375813 -3.1512202577 0.6618800093 0 -1.8597140759 4.3592430168 -0.3499085864 0 3.1035349051 -1.1749952169 -1.4189787959 0 1.4286915934 -1.6466464051 -1.6193725346 0 1.3100515408 -2.2016110246 0.8401326721 0 3.0139894135 -1.8051654634 0.9942021437 0 1.8758916121 -3.9915924916 -0.8251097131 0 3.5803699598 -3.6046196755 -0.6626180395 0 2.9910060355 -5.5876963274 0.7508451296 0 3.4973577356 -4.2417137358 1.7798124481 0 1.7810537881 -4.6304417908 1.6152908382 0 4.4502924968 0.3098481338 0.0052576581 0 4.518386432 2.066461692 -0.2579250129 0 4.2223317085 0.9623789748 -1.6152235411 0 0.9889113676 4.5229449716 0.7586539987 0 -1.5685620708 3.2858412113 1.5039038727 0 -1.1259218898 4.9870286317 1.5876594458 0 -1.7195189936 -2.6362850826 -2.0531220246 0 -3.2519151962 -1.7166226637 -2.1112319185 0 -3.263063136 -3.4144525492 -1.6153707888 0 -1.8440993725 -2.8413756668 1.7041270676 0 -2.4838820623 -4.0579000633 0.5912719835 0 -0.8714814955 -3.355594695 0.2953526412 0 -1.8696647433 3.4664768781 -0.9795636223 0 -1.4043876301 5.1798833953 -0.9126919975 0 -2.8969297527 4.6293704246 -0.127723374 Gaussian 16 19-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C13H24N4O3S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1151,-.5654,.1521;-.5278,-.6287,-.3933;-2.8636,.3246,-.7185;-2.0834,-.3493,1.5887;2.0867,2.451,.0892;-.1349,1.5805,.1735;-2.5529,-2.1198,-.1551;.3122,3.7739,.752;2.1432,-1.2311,-.9015;2.2614,-2.1915,.2961;1.6913,.1493,-.4976;2.6278,-3.6183,-.1184;2.54,1.2548,-.3099;.3542,.4252,-.2182;2.7305,-4.5742,1.0719;.765,2.5718,.3228;4.0192,1.1443,-.5549;-1.0976,4.1008,.95;-2.6947,-2.4846,-1.579;-1.8823,-3.1512,.6619;-1.8597,4.3592,-.3499;3.1035,-1.175,-1.419;1.4287,-1.6466,-1.6194;1.3101,-2.2016,.8401;3.014,-1.8052,.9942;1.8759,-3.9916,-.8251;3.5804,-3.6046,-.6626;2.991,-5.5877,.7508;3.4974,-4.2417,1.7798;1.7811,-4.6304,1.6153;4.4503,.3098,.0053;4.5184,2.0665,-.2579;4.2223,.9624,-1.6152;.9889,4.5229,.7587;-1.5686,3.2858,1.5039;-1.1259,4.987,1.5877;-1.7195,-2.6363,-2.0531;-3.2519,-1.7166,-2.1112;-3.2631,-3.4145,-1.6154;-1.8441,-2.8414,1.7041;-2.4839,-4.0579,.5913;-.8715,-3.3556,.2954;-1.8697,3.4665,-.9796;-1.4044,5.1799,-.9127;-2.8969,4.6294,-.1277; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/bupirimate/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 bupirimate CONF40 octanol 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 32 16 16 16 14 14 14 14 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 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 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 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 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 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 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 635 A 614 A 614 962 635 85 85 2049.7547105252 45 45 45 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 -0.0483358966 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.679623 0.000000 1.452589 2.543702 0.000000 1.453149 2.535014 2.527064 0.000000 5.172785 4.068528 5.447857 5.242098 0.000000 2.920040 2.314363 3.133508 3.086032 2.387504 0.000000 1.643832 2.526064 2.527601 2.529017 6.517456 4.432469 0.000000 5.008131 4.626099 4.913848 4.841478 2.310521 2.312094 6.615693 0.000000 4.436958 2.784820 5.246062 4.984240 3.813445 3.774933 4.837356 5.580071 0.000000 4.671123 3.270662 5.798758 4.893037 4.650383 4.470473 4.835937 6.292390 1.539710 0.000000 3.927056 2.353819 4.563582 4.341615 2.408044 2.415306 4.824825 4.074559 1.507538 2.536592 0.000000 5.647066 4.355577 6.786881 5.982990 6.096927 5.894512 5.393197 7.795240 2.558716 1.530333 3.900721 0.000000 5.019669 3.600862 5.498290 5.249166 1.339984 2.737650 6.111439 3.526604 2.585982 3.510287 1.406376 4.877716 0.000000 2.686256 1.385413 3.257972 3.131548 2.683232 1.314233 3.864214 3.486684 2.531965 3.278631 1.393596 4.640018 2.339770 0.000000 6.355893 5.322595 7.648352 6.425784 7.122721 6.848181 5.953503 8.697262 3.926255 2.549314 5.084715 1.530022 5.993575 5.683800 0.000000 4.262174 3.525261 4.393256 4.271851 1.347623 1.347117 5.766078 1.354404 4.226160 4.992933 2.720284 6.479415 2.299020 2.251491 7.449167 0.000000 6.407256 4.883113 6.933352 6.638331 2.420138 4.239957 7.348895 4.729226 3.046613 3.865408 2.532293 4.980840 1.503420 3.750038 6.083383 3.660373 0.000000 4.842019 4.949487 4.490264 4.602520 3.688136 2.807433 6.483417 1.460605 6.508419 7.162645 5.048567 8.637414 4.787364 4.120921 9.482866 2.490029 6.098141 0.000000 2.648800 3.089646 2.942890 3.868830 7.071434 5.113648 1.476731 7.324265 5.043382 5.307099 5.229133 5.634518 6.557197 4.428877 6.389579 6.415133 7.700293 7.232880 0.000000 2.645889 3.051419 3.866438 2.958058 6.889539 5.067657 1.476811 7.265111 4.726097 4.269141 5.000850 4.600925 6.317821 4.309014 4.844754 6.314775 7.399996 7.300033 2.475058 0.000000 4.956716 5.162929 4.173996 5.096937 4.405504 3.312195 6.518914 2.504764 6.897780 7.766180 5.509584 9.156052 5.384861 4.516101 10.143877 3.245979 6.703735 1.528843 7.003334 7.578343 0.000000 5.484009 3.812726 6.192378 6.052442 4.056644 4.540472 5.872393 6.082519 1.092327 2.164269 2.144045 2.808505 2.729788 3.400220 4.230596 4.747754 2.638953 7.148092 5.946455 5.752770 7.510296 0.000000 4.106807 2.523331 4.808392 4.930469 4.488077 4.009176 4.268584 6.021043 1.094783 2.158581 2.133666 2.752876 3.371717 2.722228 4.184266 4.691255 3.953874 6.783555 4.207877 4.293107 6.963897 1.751489 0.000000 3.857804 2.715308 5.121520 3.937864 4.776358 4.103211 3.989920 6.058946 2.160862 1.095969 2.731582 2.159265 3.844774 2.988985 2.775007 4.832222 4.525530 6.747517 4.687267 3.335398 7.382982 3.061716 2.524129 0.000000 5.343618 3.981614 6.481877 5.334431 4.448999 4.695887 5.692975 6.203630 2.163683 1.096780 2.791924 2.162094 3.359875 3.676834 2.784583 4.966573 3.479823 7.196335 6.298597 5.088843 7.972424 2.495711 3.060894 1.756221 0.000000 5.349970 4.156071 6.411158 5.896488 6.510544 6.007358 4.854540 8.076891 2.774468 2.155481 4.157877 1.097323 5.313333 4.710865 2.160634 6.755006 5.571694 8.802221 4.871304 4.128153 9.160623 3.129378 2.515872 2.509430 3.063597 0.000000 6.506885 5.079894 7.547571 6.909674 6.282246 6.433296 6.330801 8.193023 2.784991 2.157704 4.205638 1.097137 4.982067 5.181259 2.161175 6.858995 4.770322 9.157346 6.439772 5.639241 9.649633 2.588924 3.062476 3.062848 2.510752 1.755391 0.000000 7.187142 6.187262 8.449246 7.341124 8.116389 7.841369 6.601655 9.737379 4.735932 3.503300 6.013364 2.183094 6.938920 6.636802 1.094563 8.468536 6.934063 10.517743 6.883640 5.449203 11.121275 4.918611 4.857019 3.781422 3.790421 2.504927 2.505558 0.000000 6.903998 5.829042 8.219111 6.806760 7.045575 7.047772 6.697157 8.686348 4.252886 2.816410 5.265853 2.178986 5.957781 5.970923 1.095329 7.484188 5.893360 9.560303 7.260212 5.601792 10.354245 4.448834 4.750601 3.135176 2.605302 3.078528 2.525519 1.768286 0.000000 5.817745 5.037736 7.181305 5.767378 7.250431 6.657699 5.312318 8.575349 4.245113 2.814127 5.226663 2.178783 6.238480 5.563942 1.095455 7.387525 6.562473 9.217567 5.902583 4.064176 9.896041 4.784962 4.414775 2.592669 3.144530 2.524416 3.078753 1.768499 1.767449 0.000000 6.625138 5.081434 7.349593 6.755053 3.190311 4.760928 7.414396 5.448100 2.918797 3.336550 2.809044 4.332133 2.154388 4.103815 5.286686 4.335769 1.093522 6.785470 7.833904 7.246541 7.505993 2.459058 3.949350 4.106770 2.741215 5.081283 4.065204 6.120984 4.977333 5.841533 0.000000 7.148307 5.722428 7.598652 7.268383 2.486263 4.698407 8.218154 4.650576 4.114553 4.850898 3.424259 5.992552 2.139005 4.476130 7.004500 3.831541 1.089869 6.093979 8.630555 8.309002 6.778309 3.722485 5.018658 5.451201 4.338263 6.633589 5.762362 7.869984 6.707306 7.473315 1.777524 0.000000 6.754320 5.156385 7.170828 7.193592 3.111601 4.750449 7.585192 5.366397 3.105399 4.176778 2.883800 5.076012 2.149340 4.147617 6.332415 4.277786 1.094845 6.688148 7.728428 7.705445 7.080324 2.420452 3.822493 4.951867 3.991052 5.538221 4.709251 7.072336 6.255752 6.904760 1.761738 1.774516 0.000000 5.991164 5.492459 5.886426 5.819527 2.438502 3.203647 7.583215 1.009477 6.098966 6.849611 4.604428 8.350793 3.772036 4.260090 9.267652 2.011727 4.724796 2.137349 8.254696 8.194281 3.061107 6.456024 6.626634 6.732713 6.648414 8.705882 8.648293 10.306964 9.173566 9.227448 5.504448 4.418703 5.363575 0.000000 4.118017 4.472859 3.922417 3.672409 4.007390 2.594934 5.739516 2.083429 6.321849 6.791828 4.946819 8.240702 4.929021 3.853011 8.969347 2.711141 6.328371 1.092152 6.638607 6.499478 2.161847 7.090190 6.562608 6.232106 6.868619 8.381504 8.870387 10.004820 9.077651 8.596503 6.879614 6.453051 6.975807 2.937089 0.000000 5.819677 5.984874 5.484199 5.421557 4.358638 3.819238 7.455220 2.058624 7.453055 8.041991 5.974046 9.542199 5.564985 5.124631 10.322569 3.317932 6.769776 1.092181 8.265277 8.225590 2.164887 8.055974 7.798509 7.626880 7.976525 9.769748 10.051336 11.378671 10.323823 10.047239 7.448099 6.617712 7.420248 2.318436 1.759825 0.000000 3.050906 2.864533 3.443343 4.315733 6.705014 5.024955 2.136276 7.286122 4.268653 4.643782 4.670383 4.858683 6.026898 4.127966 5.772701 6.240344 7.033517 7.402269 1.094872 2.768195 7.201250 5.079307 3.328476 4.211670 5.690610 4.033838 5.564171 6.225922 6.669677 5.448663 7.140252 8.015611 6.960440 8.154524 6.909906 8.468917 0.000000 2.782109 3.399374 2.501381 4.113945 7.121215 5.080060 2.116026 7.144728 5.550355 6.034717 5.524544 6.492998 6.754340 4.601643 7.354429 6.360069 7.967201 6.917692 1.087927 3.409393 6.477394 6.415943 4.706899 5.455026 6.993792 5.755345 7.234856 7.883575 8.189566 6.907104 8.240759 8.838782 7.955340 8.071745 6.397463 7.946105 1.788126 0.000000 3.543840 4.090904 3.865769 4.588336 8.119659 6.159150 2.076741 8.370172 5.874040 5.972383 6.204440 6.081517 7.561907 5.457086 6.670049 7.471070 8.656680 8.230990 1.090369 2.676110 8.000070 6.751837 5.013753 5.330465 6.985776 5.231296 6.912053 7.031027 7.610185 6.112194 8.717380 9.614262 8.671089 9.312226 7.582555 9.241843 1.783171 1.768793 0.000000 2.768135 3.320790 4.114808 2.506183 6.787341 4.981671 2.116568 7.022706 5.028007 4.388632 5.127443 4.891148 6.328948 4.381613 4.932527 6.165876 7.440887 7.022796 3.410258 1.088000 7.487871 6.083560 4.814996 3.332334 5.017843 4.643099 5.967319 5.641743 5.522485 4.043561 7.241252 8.271502 7.892289 7.946892 6.136676 7.862141 3.764904 4.219476 3.655262 0.000000 3.539299 4.068770 4.589734 3.861203 7.969171 6.122396 2.078015 8.317539 5.623975 5.107683 6.026444 5.179410 7.367279 5.367342 5.261919 7.387846 8.406329 8.283399 2.688823 1.090371 8.492568 6.600869 5.099934 4.231037 5.955145 4.584557 6.209095 5.686839 6.100954 4.423358 8.216046 9.341344 8.662859 9.258467 7.456624 9.200412 3.098074 3.657182 2.427019 1.768530 0.000000 3.058196 2.833397 4.305792 3.489871 6.519936 4.992221 2.134771 7.241538 3.877405 3.342181 4.413689 3.533454 5.767207 4.007574 3.881051 6.149221 6.700034 7.488478 2.756080 1.094505 7.804594 4.847133 3.446371 2.527360 4.241357 3.034467 4.560559 4.484257 4.698466 3.225433 6.468455 7.665213 6.945656 8.108458 6.786397 8.445955 2.598443 3.760897 3.061697 1.787471 1.783434 0.000000 4.194833 4.349151 3.305695 4.604557 4.222127 2.810008 5.687954 2.802367 6.178696 7.120824 4.890469 8.435845 4.978484 3.843746 9.488029 3.072103 6.344453 2.172927 6.037868 6.818241 1.092518 6.816822 6.118214 6.749008 7.452251 8.347206 8.933294 10.421060 9.789550 9.253167 7.132744 6.579362 6.617174 3.508416 2.508167 3.075039 6.198288 5.482318 7.049326 6.855060 7.711098 7.011593 0.000000 5.886154 5.897308 5.073564 6.106558 4.542956 3.968284 7.428198 2.773888 7.327076 8.320872 5.921383 9.710727 5.597133 5.116800 10.778598 3.610335 6.769779 2.174426 7.800888 8.492055 1.094303 7.807828 7.424772 8.057731 8.482288 9.740835 10.103358 11.748515 10.956422 10.619803 7.670538 6.723196 7.066885 2.992131 3.074782 2.523191 7.905212 7.239589 8.821057 8.448768 9.421457 8.636999 1.776715 0.000000 5.260686 5.773305 4.345289 5.328722 5.443251 4.124988 6.757976 3.435685 7.768307 8.562285 6.423404 9.927112 6.401658 5.315332 10.854175 4.224454 7.756395 2.162987 7.263355 7.886093 1.094601 8.447697 7.766879 8.080702 8.809139 9.878622 10.490001 11.824894 11.100529 10.519779 8.523945 7.846806 8.145144 3.987073 2.496365 2.491370 7.608101 6.658224 8.188421 7.763773 8.726754 8.248703 1.770092 1.773957 0.000000 C13H24N4O3S 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 0 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0005,2.197,-.1508;.4292,.669,.3992;-1.0202,2.7326,.7332;-.2275,2.1062,-1.5831;-1.99,-2.5756,-.0166;-1.644,-.2158,-.1252;1.4213,2.976,.1259;-3.69,-1.1499,-.6615;1.6265,-1.7936,.9062;2.5682,-1.7018,-.3085;.1732,-1.6674,.5262;4.0478,-1.7342,.081;-.7158,-2.7447,.3621;-.4018,-.429,.2469;4.9817,-1.6283,-1.1263;-2.4095,-1.3169,-.2528;-.2706,-4.1591,.6105;-4.3294,.1485,-.8586;1.7692,3.2075,1.5423;2.5631,2.5486,-.7074;-4.7306,.8429,.4429;1.7972,-2.7378,1.4282;1.8827,-.9983,1.6136;2.3544,-.7769,-.8561;2.3495,-2.5275,-.9965;4.2541,-.912,.7779;4.2584,-2.6611,.629;6.0332,-1.6513,-.8231;4.8185,-2.4558,-1.8251;4.8132,-.6948,-1.6742;.6298,-4.3955,.0367;-1.0615,-4.8554,.3326;-.0295,-4.3077,1.6681;-4.2672,-1.9779,-.6517;-3.6512,.7865,-1.4293;-5.21,-.0285,-1.48;2.1447,2.2952,2.0172;.9046,3.5815,2.0865;2.5475,3.9709,1.5594;2.252,2.4334,-1.7436;3.312,3.3395,-.6558;2.9963,1.6127,-.341;-3.8524,1.0586,1.0559;-5.4178,.2189,1.0225;-5.2313,1.7909,.2219; 0.3099889 0.2389715 0.1493001 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= 614 RedAO= T EigKep= 1.01D-06 NBF= 614 NBsUse= 613 1.00D-06 EigRej= 1.74D-07 NBFU= 613 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= 632 632 632 632 632 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1353.03206050594 -1353.03206051 1 1.348429979610e+03 -7.272019193661e+03 2.520852776245e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323802021 LenY= 11323398161 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 4.3484 285.13 0.0987 0.000 85 86 0.69655 -1352.87226082 2 Singlet-A 4.9661 249.66 0.0049 0.000 84 86 0.70068 3 Singlet-A 5.1171 242.29 0.1503 0.000 85 87 0.59660 85 88 -0.34654 85 89 0.11312 4 Singlet-A 5.3190 233.10 0.4097 0.000 85 87 0.35740 85 88 0.57590 85 89 -0.11061 5 Singlet-A 5.4277 228.43 0.0153 0.000 85 88 0.12782 85 89 0.37664 85 90 0.54376 85 91 0.13542 85 92 0.12934 6 Singlet-A 5.6682 218.74 0.0024 0.000 84 87 0.61287 84 88 0.28815 85 89 -0.12387 7 Singlet-A 5.6763 218.42 0.0014 0.000 84 87 0.14431 85 89 0.46377 85 90 -0.40410 85 91 0.26386 85 93 -0.11913 8 Singlet-A 5.7951 213.95 0.0004 0.000 85 89 -0.27371 85 91 0.60570 85 92 -0.13611 9 Singlet-A 5.8722 211.14 0.0005 0.000 85 89 -0.13287 85 91 0.10225 85 92 0.65317 85 94 -0.10389 10 Singlet-A 5.9446 208.57 0.0005 0.000 85 91 0.10634 85 93 0.52587 85 94 -0.40944 85 96 -0.11879 PT13938.400S 2022-07-19T22:14:38.000 -89.11379 -19.19367 -19.14792 -19.14779 -14.37185 -14.32974 -14.31215 -14.30534 -10.28570 -10.27703 -10.22919 -10.20623 -10.20621 -10.19798 -10.18012 -10.16925 -10.16315 -10.15928 -10.15892 -10.15148 -10.15098 -8.17209 -6.13594 -6.13396 -6.13350 -1.17640 -1.08097 -1.04526 -1.00618 -0.96223 -0.92072 -0.89511 -0.82142 -0.78395 -0.75391 -0.74321 -0.73076 -0.72907 -0.70708 -0.66492 -0.65659 -0.62192 -0.61836 -0.58513 -0.57676 -0.56474 -0.54856 -0.52940 -0.51754 -0.51090 -0.47768 -0.47387 -0.46767 -0.46413 -0.45819 -0.45501 -0.44099 -0.43149 -0.42797 -0.42458 -0.41733 -0.41503 -0.40976 -0.40815 -0.39678 -0.39330 -0.38996 -0.38418 -0.37918 -0.37381 -0.36831 -0.35825 -0.35159 -0.34780 -0.34370 -0.34314 -0.33559 -0.33240 -0.32134 -0.31329 -0.29983 -0.29200 -0.28359 -0.26269 -0.21750 -0.03160 -0.00821 -0.00047 0.00910 0.01123 0.01626 0.01856 0.02654 0.02857 0.03344 0.03575 0.03858 0.04344 0.04831 0.05227 0.05418 0.06208 0.06561 0.06670 0.07003 0.07106 0.07307 0.07562 0.07883 0.08384 0.08491 0.08783 0.09037 0.09213 0.09906 0.10157 0.10480 0.10913 0.11021 0.11199 0.11625 0.11893 0.12563 0.12771 0.13008 0.13688 0.13859 0.14316 0.14545 0.14799 0.14937 0.15496 0.15787 0.16257 0.16736 0.16906 0.17170 0.17475 0.17902 0.18112 0.18303 0.18581 0.18881 0.19242 0.19600 0.19838 0.20186 0.20492 0.20680 0.20950 0.21154 0.21389 0.21667 0.22161 0.22516 0.22667 0.22954 0.23207 0.23309 0.23985 0.24125 0.24384 0.24554 0.25049 0.25260 0.25430 0.25761 0.25955 0.26483 0.26677 0.26919 0.27462 0.27813 0.27913 0.28010 0.28143 0.28769 0.28853 0.29095 0.29331 0.29909 0.29969 0.30605 0.31065 0.31493 0.31946 0.32157 0.32435 0.32718 0.33118 0.33404 0.33897 0.34181 0.34743 0.34997 0.35184 0.35679 0.36249 0.36683 0.36973 0.37763 0.37941 0.38640 0.39185 0.39430 0.40175 0.40817 0.41278 0.41607 0.42419 0.42915 0.43156 0.43679 0.44290 0.44326 0.45801 0.46127 0.46366 0.46832 0.47669 0.48560 0.48722 0.49602 0.50852 0.51560 0.51980 0.52799 0.53495 0.54235 0.54995 0.55789 0.56610 0.56783 0.57518 0.58959 0.59104 0.59457 0.60189 0.60611 0.61717 0.62005 0.62378 0.62993 0.63601 0.63811 0.64629 0.64795 0.66002 0.66216 0.66730 0.67176 0.67801 0.68218 0.69121 0.69231 0.69686 0.69875 0.70271 0.70628 0.71243 0.71560 0.71950 0.72205 0.73290 0.73487 0.74172 0.74898 0.75474 0.76110 0.77194 0.77651 0.78339 0.79029 0.79468 0.80225 0.81071 0.81273 0.81990 0.82708 0.83678 0.84567 0.85578 0.86754 0.87336 0.88423 0.88912 0.90161 0.91427 0.91766 0.92828 0.93816 0.94191 0.95277 0.95545 0.97018 0.97497 0.97749 0.99907 1.00712 1.01030 1.01546 1.01817 1.02934 1.03190 1.04519 1.05293 1.05759 1.06642 1.07010 1.07682 1.08733 1.09972 1.11199 1.11866 1.12440 1.14426 1.14966 1.15739 1.17728 1.17858 1.18733 1.20176 1.21077 1.22161 1.23126 1.23976 1.24554 1.25818 1.26724 1.27376 1.28007 1.30534 1.30994 1.32423 1.33723 1.34651 1.35245 1.37118 1.37518 1.40138 1.41973 1.42858 1.43420 1.44662 1.45715 1.46830 1.47019 1.47616 1.48931 1.49170 1.50076 1.52202 1.52626 1.53156 1.53264 1.54716 1.55231 1.55825 1.56403 1.57005 1.57684 1.58259 1.58614 1.59193 1.59425 1.60406 1.60836 1.61349 1.62149 1.62197 1.63071 1.63145 1.63501 1.64394 1.64979 1.66248 1.66620 1.67706 1.67819 1.68465 1.69702 1.69906 1.70449 1.71406 1.71827 1.72711 1.73349 1.75039 1.76047 1.76848 1.77547 1.78245 1.78593 1.80107 1.80513 1.80685 1.82485 1.83062 1.83490 1.84521 1.85155 1.86738 1.87698 1.89441 1.89919 1.91190 1.92098 1.93756 1.95180 1.95985 1.97362 1.97955 1.98633 2.00326 2.02166 2.02497 2.04336 2.05069 2.06215 2.07607 2.07992 2.09151 2.10153 2.11080 2.12182 2.12959 2.13443 2.14493 2.17314 2.17606 2.18437 2.18941 2.20743 2.21579 2.23206 2.24816 2.25438 2.28948 2.31289 2.32867 2.33099 2.33673 2.34152 2.34837 2.37928 2.38979 2.39593 2.41929 2.42564 2.43394 2.44508 2.45378 2.46806 2.47181 2.48289 2.50055 2.51324 2.52198 2.52504 2.52951 2.53618 2.54185 2.54397 2.55252 2.55791 2.56498 2.57167 2.57702 2.58268 2.58843 2.59640 2.60327 2.61649 2.61973 2.62784 2.62897 2.63872 2.65056 2.65843 2.66550 2.67191 2.67346 2.69369 2.69662 2.70012 2.71186 2.71449 2.72292 2.73616 2.74481 2.75271 2.76911 2.78183 2.78949 2.79788 2.80710 2.81373 2.81512 2.82132 2.82746 2.84182 2.84891 2.85386 2.86264 2.86684 2.88758 2.89348 2.89794 2.90324 2.92591 2.93410 2.94505 2.95211 2.95715 2.97666 2.98705 2.99257 3.01741 3.01818 3.03617 3.04477 3.07733 3.08987 3.09840 3.10478 3.13115 3.14488 3.16889 3.18469 3.23496 3.27180 3.29639 3.32187 3.39015 3.42082 3.44626 3.46586 3.49774 3.54829 3.56675 3.60635 3.61198 3.68973 3.69430 3.71124 3.77425 3.78017 3.78426 3.79677 3.80098 3.81521 3.81725 3.81893 3.82148 3.83158 3.85491 3.85529 3.87711 3.89369 3.95401 3.97100 3.98756 4.00342 4.02763 4.05265 4.11019 4.21808 4.23239 4.28556 4.34873 4.39970 4.42590 4.44695 4.55927 4.77673 4.78944 4.87095 5.00538 5.04197 5.06501 5.10220 5.12643 5.15269 5.21206 5.28010 5.30977 5.32281 5.71715 8.18943 17.32709 17.44841 17.50589 23.71791 23.87800 23.88630 23.90716 23.91363 23.93002 23.93654 23.94205 23.95840 23.98202 23.98890 24.00479 24.09793 35.43375 35.59402 35.72340 35.73296 49.85711 49.90314 49.95772 189.29702 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 S O O O N N N N 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 H H H H H H 0.782509 -0.041284 -0.232333 -0.292770 -0.202019 -0.119045 -0.327233 -0.298616 -1.688111 -0.009579 1.675317 -0.298968 -0.287943 -0.296456 -0.653089 0.072915 -0.561487 -0.144031 -0.374544 -0.428091 -0.414924 0.169678 0.175626 0.142459 0.142331 0.143403 0.144716 0.147334 0.144583 0.139444 0.181668 0.169815 0.189442 0.329941 0.165439 0.160537 0.186488 0.195167 0.180730 0.196686 0.182853 0.198717 0.153849 0.147028 0.151851 -0.00000 5.0915 -1.6013 2.1218 5.7436 -112.6333 -132.6835 -138.7068 11.7929 5.5172 2.7505 15.3746 -4.6756 -10.6990 11.7929 5.5172 2.7505 -71.9995 15.0077 11.7581 63.6352 27.3400 -18.0538 6.4131 8.8004 22.0967 4.6556 -5085.8443 -3891.0021 -667.3647 179.4713 137.3344 99.7415 24.1747 17.3463 20.4639 -1511.4783 -1045.9198 -757.7504 4.1856 40.3242 32.4973 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2022-07-19T00:00:00.000 0 Electronic spectrum bupirimate CONF40 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1353.0320605 RMSD=4.968e-09 PG=C01 [X(C13H24N4O3S1)] 0 -2.1151388892 -0.5653711222 0.1520596591 0 -0.5277786168 -0.6287328578 -0.3932906147 0 -2.8635611897 0.3245601436 -0.7185151201 0 -2.0833842938 -0.3493136457 1.5887064188 0 2.0866942032 2.4509773767 0.0892383932 0 -0.1348596504 1.5804781731 0.1735210524 0 -2.5528799393 -2.1197861159 -0.1551195809 0 0.3121560175 3.7739443377 0.7520201093 0 2.1431979913 -1.2310884858 -0.9014985628 0 2.2614231897 -2.1915137567 0.296130125 0 1.6913003052 0.1492559838 -0.4976318224 0 2.6278121931 -3.6183383336 -0.1184171478 0 2.540029 1.2548286601 -0.3098520831 0 0.3541905802 0.4252313405 -0.2181967217 0 2.7305469217 -4.5741963421 1.0718555383 0 0.7649725573 2.5718152355 0.3227742139 0 4.01922148 1.1442506956 -0.5548677748 0 -1.0975783695 4.100788209 0.9499808239 0 -2.694701247 -2.4846413561 -1.5790236745 0 -1.8823375813 -3.1512202577 0.6618800093 0 -1.8597140759 4.3592430168 -0.3499085864 0 3.1035349051 -1.1749952169 -1.4189787959 0 1.4286915934 -1.6466464051 -1.6193725346 0 1.3100515408 -2.2016110246 0.8401326721 0 3.0139894135 -1.8051654634 0.9942021437 0 1.8758916121 -3.9915924916 -0.8251097131 0 3.5803699598 -3.6046196755 -0.6626180395 0 2.9910060355 -5.5876963274 0.7508451296 0 3.4973577356 -4.2417137358 1.7798124481 0 1.7810537881 -4.6304417908 1.6152908382 0 4.4502924968 0.3098481338 0.0052576581 0 4.518386432 2.066461692 -0.2579250129 0 4.2223317085 0.9623789748 -1.6152235411 0 0.9889113676 4.5229449716 0.7586539987 0 -1.5685620708 3.2858412113 1.5039038727 0 -1.1259218898 4.9870286317 1.5876594458 0 -1.7195189936 -2.6362850826 -2.0531220246 0 -3.2519151962 -1.7166226637 -2.1112319185 0 -3.263063136 -3.4144525492 -1.6153707888 0 -1.8440993725 -2.8413756668 1.7041270676 0 -2.4838820623 -4.0579000633 0.5912719835 0 -0.8714814955 -3.355594695 0.2953526412 0 -1.8696647433 3.4664768781 -0.9795636223 0 -1.4043876301 5.1798833953 -0.9126919975 0 -2.8969297527 4.6293704246 -0.127723374 Gaussian 16 19-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C13H24N4O3S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1151,-.5654,.1521;-.5278,-.6287,-.3933;-2.8636,.3246,-.7185;-2.0834,-.3493,1.5887;2.0867,2.451,.0892;-.1349,1.5805,.1735;-2.5529,-2.1198,-.1551;.3122,3.7739,.752;2.1432,-1.2311,-.9015;2.2614,-2.1915,.2961;1.6913,.1493,-.4976;2.6278,-3.6183,-.1184;2.54,1.2548,-.3099;.3542,.4252,-.2182;2.7305,-4.5742,1.0719;.765,2.5718,.3228;4.0192,1.1443,-.5549;-1.0976,4.1008,.95;-2.6947,-2.4846,-1.579;-1.8823,-3.1512,.6619;-1.8597,4.3592,-.3499;3.1035,-1.175,-1.419;1.4287,-1.6466,-1.6194;1.3101,-2.2016,.8401;3.014,-1.8052,.9942;1.8759,-3.9916,-.8251;3.5804,-3.6046,-.6626;2.991,-5.5877,.7508;3.4974,-4.2417,1.7798;1.7811,-4.6304,1.6153;4.4503,.3098,.0053;4.5184,2.0665,-.2579;4.2223,.9624,-1.6152;.9889,4.5229,.7587;-1.5686,3.2858,1.5039;-1.1259,4.987,1.5877;-1.7195,-2.6363,-2.0531;-3.2519,-1.7166,-2.1112;-3.2631,-3.4145,-1.6154;-1.8441,-2.8414,1.7041;-2.4839,-4.0579,.5913;-.8715,-3.3556,.2954;-1.8697,3.4665,-.9796;-1.4044,5.1799,-.9127;-2.8969,4.6294,-.1277; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/bupirimate/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point bupirimate CONF40 octanol 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 32 16 16 16 14 14 14 14 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 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 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 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 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 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 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 1169 A 1043 A 1043 1496 1169 85 85 2049.7547105252 45 45 45 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 -0.0483358966 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.679623 0.000000 1.452589 2.543702 0.000000 1.453149 2.535014 2.527064 0.000000 5.172785 4.068528 5.447857 5.242098 0.000000 2.920040 2.314363 3.133508 3.086032 2.387504 0.000000 1.643832 2.526064 2.527601 2.529017 6.517456 4.432469 0.000000 5.008131 4.626099 4.913848 4.841478 2.310521 2.312094 6.615693 0.000000 4.436958 2.784820 5.246062 4.984240 3.813445 3.774933 4.837356 5.580071 0.000000 4.671123 3.270662 5.798758 4.893037 4.650383 4.470473 4.835937 6.292390 1.539710 0.000000 3.927056 2.353819 4.563582 4.341615 2.408044 2.415306 4.824825 4.074559 1.507538 2.536592 0.000000 5.647066 4.355577 6.786881 5.982990 6.096927 5.894512 5.393197 7.795240 2.558716 1.530333 3.900721 0.000000 5.019669 3.600862 5.498290 5.249166 1.339984 2.737650 6.111439 3.526604 2.585982 3.510287 1.406376 4.877716 0.000000 2.686256 1.385413 3.257972 3.131548 2.683232 1.314233 3.864214 3.486684 2.531965 3.278631 1.393596 4.640018 2.339770 0.000000 6.355893 5.322595 7.648352 6.425784 7.122721 6.848181 5.953503 8.697262 3.926255 2.549314 5.084715 1.530022 5.993575 5.683800 0.000000 4.262174 3.525261 4.393256 4.271851 1.347623 1.347117 5.766078 1.354404 4.226160 4.992933 2.720284 6.479415 2.299020 2.251491 7.449167 0.000000 6.407256 4.883113 6.933352 6.638331 2.420138 4.239957 7.348895 4.729226 3.046613 3.865408 2.532293 4.980840 1.503420 3.750038 6.083383 3.660373 0.000000 4.842019 4.949487 4.490264 4.602520 3.688136 2.807433 6.483417 1.460605 6.508419 7.162645 5.048567 8.637414 4.787364 4.120921 9.482866 2.490029 6.098141 0.000000 2.648800 3.089646 2.942890 3.868830 7.071434 5.113648 1.476731 7.324265 5.043382 5.307099 5.229133 5.634518 6.557197 4.428877 6.389579 6.415133 7.700293 7.232880 0.000000 2.645889 3.051419 3.866438 2.958058 6.889539 5.067657 1.476811 7.265111 4.726097 4.269141 5.000850 4.600925 6.317821 4.309014 4.844754 6.314775 7.399996 7.300033 2.475058 0.000000 4.956716 5.162929 4.173996 5.096937 4.405504 3.312195 6.518914 2.504764 6.897780 7.766180 5.509584 9.156052 5.384861 4.516101 10.143877 3.245979 6.703735 1.528843 7.003334 7.578343 0.000000 5.484009 3.812726 6.192378 6.052442 4.056644 4.540472 5.872393 6.082519 1.092327 2.164269 2.144045 2.808505 2.729788 3.400220 4.230596 4.747754 2.638953 7.148092 5.946455 5.752770 7.510296 0.000000 4.106807 2.523331 4.808392 4.930469 4.488077 4.009176 4.268584 6.021043 1.094783 2.158581 2.133666 2.752876 3.371717 2.722228 4.184266 4.691255 3.953874 6.783555 4.207877 4.293107 6.963897 1.751489 0.000000 3.857804 2.715308 5.121520 3.937864 4.776358 4.103211 3.989920 6.058946 2.160862 1.095969 2.731582 2.159265 3.844774 2.988985 2.775007 4.832222 4.525530 6.747517 4.687267 3.335398 7.382982 3.061716 2.524129 0.000000 5.343618 3.981614 6.481877 5.334431 4.448999 4.695887 5.692975 6.203630 2.163683 1.096780 2.791924 2.162094 3.359875 3.676834 2.784583 4.966573 3.479823 7.196335 6.298597 5.088843 7.972424 2.495711 3.060894 1.756221 0.000000 5.349970 4.156071 6.411158 5.896488 6.510544 6.007358 4.854540 8.076891 2.774468 2.155481 4.157877 1.097323 5.313333 4.710865 2.160634 6.755006 5.571694 8.802221 4.871304 4.128153 9.160623 3.129378 2.515872 2.509430 3.063597 0.000000 6.506885 5.079894 7.547571 6.909674 6.282246 6.433296 6.330801 8.193023 2.784991 2.157704 4.205638 1.097137 4.982067 5.181259 2.161175 6.858995 4.770322 9.157346 6.439772 5.639241 9.649633 2.588924 3.062476 3.062848 2.510752 1.755391 0.000000 7.187142 6.187262 8.449246 7.341124 8.116389 7.841369 6.601655 9.737379 4.735932 3.503300 6.013364 2.183094 6.938920 6.636802 1.094563 8.468536 6.934063 10.517743 6.883640 5.449203 11.121275 4.918611 4.857019 3.781422 3.790421 2.504927 2.505558 0.000000 6.903998 5.829042 8.219111 6.806760 7.045575 7.047772 6.697157 8.686348 4.252886 2.816410 5.265853 2.178986 5.957781 5.970923 1.095329 7.484188 5.893360 9.560303 7.260212 5.601792 10.354245 4.448834 4.750601 3.135176 2.605302 3.078528 2.525519 1.768286 0.000000 5.817745 5.037736 7.181305 5.767378 7.250431 6.657699 5.312318 8.575349 4.245113 2.814127 5.226663 2.178783 6.238480 5.563942 1.095455 7.387525 6.562473 9.217567 5.902583 4.064176 9.896041 4.784962 4.414775 2.592669 3.144530 2.524416 3.078753 1.768499 1.767449 0.000000 6.625138 5.081434 7.349593 6.755053 3.190311 4.760928 7.414396 5.448100 2.918797 3.336550 2.809044 4.332133 2.154388 4.103815 5.286686 4.335769 1.093522 6.785470 7.833904 7.246541 7.505993 2.459058 3.949350 4.106770 2.741215 5.081283 4.065204 6.120984 4.977333 5.841533 0.000000 7.148307 5.722428 7.598652 7.268383 2.486263 4.698407 8.218154 4.650576 4.114553 4.850898 3.424259 5.992552 2.139005 4.476130 7.004500 3.831541 1.089869 6.093979 8.630555 8.309002 6.778309 3.722485 5.018658 5.451201 4.338263 6.633589 5.762362 7.869984 6.707306 7.473315 1.777524 0.000000 6.754320 5.156385 7.170828 7.193592 3.111601 4.750449 7.585192 5.366397 3.105399 4.176778 2.883800 5.076012 2.149340 4.147617 6.332415 4.277786 1.094845 6.688148 7.728428 7.705445 7.080324 2.420452 3.822493 4.951867 3.991052 5.538221 4.709251 7.072336 6.255752 6.904760 1.761738 1.774516 0.000000 5.991164 5.492459 5.886426 5.819527 2.438502 3.203647 7.583215 1.009477 6.098966 6.849611 4.604428 8.350793 3.772036 4.260090 9.267652 2.011727 4.724796 2.137349 8.254696 8.194281 3.061107 6.456024 6.626634 6.732713 6.648414 8.705882 8.648293 10.306964 9.173566 9.227448 5.504448 4.418703 5.363575 0.000000 4.118017 4.472859 3.922417 3.672409 4.007390 2.594934 5.739516 2.083429 6.321849 6.791828 4.946819 8.240702 4.929021 3.853011 8.969347 2.711141 6.328371 1.092152 6.638607 6.499478 2.161847 7.090190 6.562608 6.232106 6.868619 8.381504 8.870387 10.004820 9.077651 8.596503 6.879614 6.453051 6.975807 2.937089 0.000000 5.819677 5.984874 5.484199 5.421557 4.358638 3.819238 7.455220 2.058624 7.453055 8.041991 5.974046 9.542199 5.564985 5.124631 10.322569 3.317932 6.769776 1.092181 8.265277 8.225590 2.164887 8.055974 7.798509 7.626880 7.976525 9.769748 10.051336 11.378671 10.323823 10.047239 7.448099 6.617712 7.420248 2.318436 1.759825 0.000000 3.050906 2.864533 3.443343 4.315733 6.705014 5.024955 2.136276 7.286122 4.268653 4.643782 4.670383 4.858683 6.026898 4.127966 5.772701 6.240344 7.033517 7.402269 1.094872 2.768195 7.201250 5.079307 3.328476 4.211670 5.690610 4.033838 5.564171 6.225922 6.669677 5.448663 7.140252 8.015611 6.960440 8.154524 6.909906 8.468917 0.000000 2.782109 3.399374 2.501381 4.113945 7.121215 5.080060 2.116026 7.144728 5.550355 6.034717 5.524544 6.492998 6.754340 4.601643 7.354429 6.360069 7.967201 6.917692 1.087927 3.409393 6.477394 6.415943 4.706899 5.455026 6.993792 5.755345 7.234856 7.883575 8.189566 6.907104 8.240759 8.838782 7.955340 8.071745 6.397463 7.946105 1.788126 0.000000 3.543840 4.090904 3.865769 4.588336 8.119659 6.159150 2.076741 8.370172 5.874040 5.972383 6.204440 6.081517 7.561907 5.457086 6.670049 7.471070 8.656680 8.230990 1.090369 2.676110 8.000070 6.751837 5.013753 5.330465 6.985776 5.231296 6.912053 7.031027 7.610185 6.112194 8.717380 9.614262 8.671089 9.312226 7.582555 9.241843 1.783171 1.768793 0.000000 2.768135 3.320790 4.114808 2.506183 6.787341 4.981671 2.116568 7.022706 5.028007 4.388632 5.127443 4.891148 6.328948 4.381613 4.932527 6.165876 7.440887 7.022796 3.410258 1.088000 7.487871 6.083560 4.814996 3.332334 5.017843 4.643099 5.967319 5.641743 5.522485 4.043561 7.241252 8.271502 7.892289 7.946892 6.136676 7.862141 3.764904 4.219476 3.655262 0.000000 3.539299 4.068770 4.589734 3.861203 7.969171 6.122396 2.078015 8.317539 5.623975 5.107683 6.026444 5.179410 7.367279 5.367342 5.261919 7.387846 8.406329 8.283399 2.688823 1.090371 8.492568 6.600869 5.099934 4.231037 5.955145 4.584557 6.209095 5.686839 6.100954 4.423358 8.216046 9.341344 8.662859 9.258467 7.456624 9.200412 3.098074 3.657182 2.427019 1.768530 0.000000 3.058196 2.833397 4.305792 3.489871 6.519936 4.992221 2.134771 7.241538 3.877405 3.342181 4.413689 3.533454 5.767207 4.007574 3.881051 6.149221 6.700034 7.488478 2.756080 1.094505 7.804594 4.847133 3.446371 2.527360 4.241357 3.034467 4.560559 4.484257 4.698466 3.225433 6.468455 7.665213 6.945656 8.108458 6.786397 8.445955 2.598443 3.760897 3.061697 1.787471 1.783434 0.000000 4.194833 4.349151 3.305695 4.604557 4.222127 2.810008 5.687954 2.802367 6.178696 7.120824 4.890469 8.435845 4.978484 3.843746 9.488029 3.072103 6.344453 2.172927 6.037868 6.818241 1.092518 6.816822 6.118214 6.749008 7.452251 8.347206 8.933294 10.421060 9.789550 9.253167 7.132744 6.579362 6.617174 3.508416 2.508167 3.075039 6.198288 5.482318 7.049326 6.855060 7.711098 7.011593 0.000000 5.886154 5.897308 5.073564 6.106558 4.542956 3.968284 7.428198 2.773888 7.327076 8.320872 5.921383 9.710727 5.597133 5.116800 10.778598 3.610335 6.769779 2.174426 7.800888 8.492055 1.094303 7.807828 7.424772 8.057731 8.482288 9.740835 10.103358 11.748515 10.956422 10.619803 7.670538 6.723196 7.066885 2.992131 3.074782 2.523191 7.905212 7.239589 8.821057 8.448768 9.421457 8.636999 1.776715 0.000000 5.260686 5.773305 4.345289 5.328722 5.443251 4.124988 6.757976 3.435685 7.768307 8.562285 6.423404 9.927112 6.401658 5.315332 10.854175 4.224454 7.756395 2.162987 7.263355 7.886093 1.094601 8.447697 7.766879 8.080702 8.809139 9.878622 10.490001 11.824894 11.100529 10.519779 8.523945 7.846806 8.145144 3.987073 2.496365 2.491370 7.608101 6.658224 8.188421 7.763773 8.726754 8.248703 1.770092 1.773957 0.000000 C13H24N4O3S 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 0 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0005,2.197,-.1508;.4292,.669,.3992;-1.0202,2.7326,.7332;-.2275,2.1062,-1.5831;-1.99,-2.5756,-.0166;-1.644,-.2158,-.1252;1.4213,2.976,.1259;-3.69,-1.1499,-.6615;1.6265,-1.7936,.9062;2.5682,-1.7018,-.3085;.1732,-1.6674,.5262;4.0478,-1.7342,.081;-.7158,-2.7447,.3621;-.4018,-.429,.2469;4.9817,-1.6283,-1.1263;-2.4095,-1.3169,-.2528;-.2706,-4.1591,.6105;-4.3294,.1485,-.8586;1.7692,3.2075,1.5423;2.5631,2.5486,-.7074;-4.7306,.8429,.4429;1.7972,-2.7378,1.4282;1.8827,-.9983,1.6136;2.3544,-.7769,-.8561;2.3495,-2.5275,-.9965;4.2541,-.912,.7779;4.2584,-2.6611,.629;6.0332,-1.6513,-.8231;4.8185,-2.4558,-1.8251;4.8132,-.6948,-1.6742;.6298,-4.3955,.0367;-1.0615,-4.8554,.3326;-.0295,-4.3077,1.6681;-4.2672,-1.9779,-.6517;-3.6512,.7865,-1.4293;-5.21,-.0285,-1.48;2.1447,2.2952,2.0172;.9046,3.5815,2.0865;2.5475,3.9709,1.5594;2.252,2.4334,-1.7436;3.312,3.3395,-.6558;2.9963,1.6127,-.341;-3.8524,1.0586,1.0559;-5.4178,.2189,1.0225;-5.2313,1.7909,.2219; 0.3099889 0.2389715 0.1493001 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= 1043 RedAO= T EigKep= 1.65D-06 NBF= 1043 NBsUse= 1041 1.00D-06 EigRej= 6.65D-07 NBFU= 1041 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= 1157 1157 1157 1157 1157 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1353.03837495653 -1353.15054390179 -0.112168945261 -1353.14659145775 0.003952444042 -1353.15367478659 -0.007083328841 -1353.15382172802 -0.000146941428 -1353.15383672136 -0.000014993343 -1353.15383900024 -0.000002278885 -1353.15383910217 -0.000000101926 -1353.15383913193 -0.000000029755 -1353.15383913308 -0.000000001158 -1353.15383913305 0.000000000031 -1353.15383913307 -0.000000000019 -1353.15383913 12 1.348008249528e+03 -7.272489913141e+03 2.521623447181e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321867357 LenY= 11320499627 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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1.66596 1.67418 1.69036 1.69277 1.69611 1.71847 1.72375 1.73869 1.74141 1.74832 1.75971 1.76808 1.77084 1.77951 1.79373 1.79907 1.80511 1.81389 1.82839 1.83115 1.83968 1.84898 1.85113 1.86222 1.86878 1.87605 1.88250 1.88651 1.90233 1.90909 1.91721 1.92791 1.93680 1.94109 1.94610 1.95158 1.95616 1.97012 1.97967 1.98754 1.99085 1.99844 2.00026 2.01128 2.02345 2.03019 2.03842 2.05167 2.05847 2.05948 2.06867 2.07238 2.08208 2.08520 2.08804 2.10052 2.11175 2.11472 2.13016 2.14134 2.15068 2.15873 2.16123 2.17164 2.17586 2.18299 2.19532 2.20984 2.21441 2.22194 2.22840 2.24095 2.25360 2.26063 2.26406 2.27879 2.29235 2.29681 2.31069 2.32016 2.32278 2.34176 2.34781 2.35860 2.37199 2.37589 2.40371 2.40835 2.42772 2.43534 2.44859 2.46396 2.46909 2.47976 2.48880 2.50821 2.52585 2.53037 2.55321 2.55809 2.57427 2.58332 2.60347 2.61536 2.63603 2.65141 2.66285 2.69360 2.69478 2.69934 2.71245 2.74247 2.75113 2.76860 2.77368 2.77541 2.78465 2.79500 2.80227 2.80610 2.81546 2.82834 2.83238 2.84288 2.85578 2.86679 2.87529 2.87782 2.88787 2.90303 2.91301 2.92423 2.93045 2.93580 2.94533 2.94869 2.95642 2.96181 2.96748 2.96936 2.97733 2.98754 2.99320 2.99598 2.99825 3.00712 3.01198 3.02410 3.03148 3.04171 3.05565 3.06167 3.07082 3.07548 3.08377 3.10461 3.10943 3.11754 3.12353 3.13482 3.13813 3.14896 3.15723 3.16426 3.17326 3.19300 3.19831 3.20580 3.21140 3.21790 3.22713 3.23341 3.24809 3.25396 3.25708 3.26036 3.26575 3.27139 3.28055 3.28287 3.28702 3.29953 3.30377 3.30793 3.31123 3.31558 3.32239 3.33038 3.33298 3.34110 3.34554 3.36721 3.36985 3.38275 3.39113 3.40112 3.40810 3.41451 3.42178 3.42667 3.45910 3.47003 3.48534 3.49855 3.50462 3.51427 3.51795 3.53322 3.54359 3.54571 3.55061 3.56219 3.56354 3.56746 3.57774 3.59026 3.59379 3.60324 3.60815 3.61453 3.61811 3.63046 3.63730 3.64997 3.65238 3.65898 3.66817 3.67927 3.68181 3.69395 3.69826 3.69972 3.71360 3.72143 3.73335 3.75272 3.75353 3.76965 3.78353 3.79516 3.80024 3.80637 3.82896 3.83839 3.84650 3.85744 3.86328 3.88291 3.88912 3.90772 3.91299 3.92891 3.93422 3.94481 3.95709 3.95912 3.97089 3.97857 3.98360 4.00113 4.01535 4.03463 4.05574 4.07242 4.09622 4.10196 4.10564 4.12513 4.12988 4.13513 4.15327 4.16142 4.17092 4.17496 4.19797 4.20658 4.21310 4.21687 4.22503 4.23041 4.24919 4.26502 4.27485 4.28973 4.29734 4.30839 4.31256 4.31740 4.32384 4.32582 4.33039 4.33440 4.34022 4.34162 4.34686 4.35403 4.35779 4.36665 4.37968 4.38351 4.39404 4.39505 4.39902 4.41157 4.42610 4.43201 4.43912 4.44272 4.44565 4.46606 4.46841 4.47610 4.49762 4.50661 4.50757 4.51575 4.52657 4.53024 4.53353 4.54243 4.55071 4.55845 4.56726 4.57137 4.57972 4.58375 4.59397 4.60395 4.60752 4.61386 4.62908 4.63256 4.63924 4.66245 4.66635 4.67786 4.68345 4.68707 4.69428 4.70954 4.71792 4.72755 4.74531 4.76214 4.78088 4.78352 4.80016 4.80558 4.81142 4.83691 4.84492 4.85977 4.87402 4.88459 4.90221 4.92460 4.92963 4.94080 4.94437 4.95760 4.96737 4.97711 5.00232 5.03337 5.03475 5.04883 5.06558 5.07569 5.07970 5.10318 5.12799 5.16240 5.18746 5.19225 5.20945 5.23081 5.25380 5.26471 5.28990 5.30697 5.32666 5.34293 5.34715 5.35250 5.39063 5.42140 5.42599 5.44902 5.48136 5.51253 5.51691 5.54500 5.55647 5.57286 5.58552 5.62466 5.62848 5.64306 5.71464 5.72499 5.74333 5.74710 5.75457 5.76713 5.77900 5.78374 5.79210 5.79518 5.80101 5.80667 5.80995 5.81142 5.81900 5.82987 5.84176 5.84530 5.85916 5.86963 5.89444 5.93041 5.93777 5.94436 6.00804 6.06091 6.09745 6.21365 6.30047 6.37022 6.50007 6.57857 6.59888 6.65488 6.80682 7.06353 7.16198 7.17132 7.19838 7.22514 7.23713 7.24320 7.24925 7.26737 7.28909 7.31965 7.32675 7.32987 7.34164 7.35290 7.37118 7.37560 7.37974 7.39526 7.42705 7.44756 7.45510 7.49291 7.51135 7.54887 7.58633 7.61538 7.62104 7.64667 7.67045 7.69896 7.71664 7.73403 7.76643 7.79402 7.81138 7.89557 7.90139 7.92788 7.93014 7.93688 7.95701 7.95868 7.98330 8.03376 8.03789 8.07868 8.08950 8.09512 8.09948 8.12455 8.15202 8.20326 8.22425 8.26158 8.26956 8.27618 8.29417 8.35549 8.39758 8.42202 8.48899 8.57190 8.64310 8.69344 8.88746 9.20102 10.38462 10.39986 10.42306 10.45891 10.49782 10.51876 10.60105 10.61791 10.66249 10.74671 10.76112 10.83794 10.97208 10.99116 11.16504 11.17983 11.25055 11.41686 11.49360 11.71155 14.33080 14.34045 14.37294 14.38518 14.41999 14.43566 14.46471 14.48766 14.50596 14.53384 14.54443 14.65054 14.77246 14.79804 15.06232 17.76783 18.02895 18.16432 24.27432 24.30596 24.32039 24.32539 24.40135 24.43181 24.49517 24.51698 24.53915 24.67464 25.20180 25.23388 25.53622 35.84399 36.16239 36.31922 36.42174 50.05559 50.18910 50.25209 190.28511 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 S O O O N N N N 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 H H H H H H 1.200566 -0.494478 -0.589233 -0.616961 -1.172867 -0.948412 -0.704141 -0.872281 -0.354459 -0.488147 0.465519 -0.140148 0.578386 0.581679 -0.596851 1.332306 -0.697484 0.059261 -0.091437 -0.163981 -0.420245 0.150481 0.171252 0.196153 0.157380 0.154745 0.144551 0.146247 0.156270 0.156621 0.190789 0.157262 0.190698 0.259277 0.176934 0.139308 0.182965 0.181785 0.163905 0.185165 0.167532 0.230365 0.175229 0.149487 0.149008 -0.00000 4.9591 -1.5510 2.0731 5.5943 -112.4246 -132.1366 -137.8152 11.5379 5.5181 2.7360 15.0342 -4.6778 -10.3564 11.5379 5.5181 2.7360 -73.1328 18.1408 10.7724 62.2122 27.2929 -17.7005 5.5616 9.7227 21.4938 4.1968 -5093.5116 -3875.8103 -664.3686 177.9578 138.2790 98.3759 23.8723 18.1126 18.4461 -1509.7351 -1044.7385 -754.8510 4.1518 38.5591 31.9006 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2022-07-19T00:00:00.000 0 Single Point bupirimate CONF40 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1353.1538391 RMSD=2.202e-09 Dipole=1.0371895,-1.7481057,-0.8441657 Quadrupole=-6.5080707,14.0272905,-7.5192199,4.45252,1.1442945,4.8733722 PG=C01 [X(C13H24N4O3S1)] 0 -2.1151388892 -0.5653711222 0.1520596591 0 -0.5277786168 -0.6287328578 -0.3932906147 0 -2.8635611897 0.3245601436 -0.7185151201 0 -2.0833842938 -0.3493136457 1.5887064188 0 2.0866942032 2.4509773767 0.0892383932 0 -0.1348596504 1.5804781731 0.1735210524 0 -2.5528799393 -2.1197861159 -0.1551195809 0 0.3121560175 3.7739443377 0.7520201093 0 2.1431979913 -1.2310884858 -0.9014985628 0 2.2614231897 -2.1915137567 0.296130125 0 1.6913003052 0.1492559838 -0.4976318224 0 2.6278121931 -3.6183383336 -0.1184171478 0 2.540029 1.2548286601 -0.3098520831 0 0.3541905802 0.4252313405 -0.2181967217 0 2.7305469217 -4.5741963421 1.0718555383 0 0.7649725573 2.5718152355 0.3227742139 0 4.01922148 1.1442506956 -0.5548677748 0 -1.0975783695 4.100788209 0.9499808239 0 -2.694701247 -2.4846413561 -1.5790236745 0 -1.8823375813 -3.1512202577 0.6618800093 0 -1.8597140759 4.3592430168 -0.3499085864 0 3.1035349051 -1.1749952169 -1.4189787959 0 1.4286915934 -1.6466464051 -1.6193725346 0 1.3100515408 -2.2016110246 0.8401326721 0 3.0139894135 -1.8051654634 0.9942021437 0 1.8758916121 -3.9915924916 -0.8251097131 0 3.5803699598 -3.6046196755 -0.6626180395 0 2.9910060355 -5.5876963274 0.7508451296 0 3.4973577356 -4.2417137358 1.7798124481 0 1.7810537881 -4.6304417908 1.6152908382 0 4.4502924968 0.3098481338 0.0052576581 0 4.518386432 2.066461692 -0.2579250129 0 4.2223317085 0.9623789748 -1.6152235411 0 0.9889113676 4.5229449716 0.7586539987 0 -1.5685620708 3.2858412113 1.5039038727 0 -1.1259218898 4.9870286317 1.5876594458 0 -1.7195189936 -2.6362850826 -2.0531220246 0 -3.2519151962 -1.7166226637 -2.1112319185 0 -3.263063136 -3.4144525492 -1.6153707888 0 -1.8440993725 -2.8413756668 1.7041270676 0 -2.4838820623 -4.0579000633 0.5912719835 0 -0.8714814955 -3.355594695 0.2953526412 0 -1.8696647433 3.4664768781 -0.9795636223 0 -1.4043876301 5.1798833953 -0.9126919975 0 -2.8969297527 4.6293704246 -0.127723374