Gaussian 16 GINC-HAMILTON24 APULGAR Optimization amisulbrom CONF54 octanol EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 117 117 692 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C13H13BrFN5O4S2)] C1[X(C13H13BrFN5O4S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 453.2026031999999 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;1;4;9;10;11;12;13;5;6;7;8;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nBr0S0S0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1756,1.4452,-.2368;.3378,-2.5428,.3345;-3.8243,.1476,-1.6024;-1.6669,1.4768,3.4173;-.4434,-2.8826,1.4954;1.1297,-3.527,-.3524;-3.7422,.8841,-2.835;-4.8166,-.8641,-1.3722;1.3433,-1.2602,.7662;-2.2851,-.6947,-1.5918;-1.9123,-1.343,-.493;-3.7285,1.13,-.3342;-.29,-1.3964,-2.05;.8214,-.1359,1.4233;2.5214,-.8879,.0761;1.6852,.9357,1.1698;2.7329,.4234,.3398;-.719,-1.7426,-.8275;-.3263,.0162,2.1927;3.3573,-1.821,-.7168;1.414,2.1944,1.6966;-.5614,1.2836,2.6818;.2734,2.3707,2.4545;-1.3075,-.7258,-2.5206;-4.1222,.6406,.9875;-2.6842,2.1516,-.356;-1.0028,-.79,2.4315;2.874,-2.1245,-1.6452;4.2881,-1.3269,-.9851;3.6125,-2.718,-.1553;2.0763,3.03,1.5132;.0272,3.3384,2.8706;-1.3834,-.2635,-3.4913;-4.3654,1.5107,1.5927;-3.3281,.0746,1.4726;-5.0131,.024,.9235;-2.6061,2.6169,-1.3346;-1.7103,1.7496,-.0685;-2.9617,2.9254,.3557; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500047/Gau-920075.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500047/" chk=opt-b3lyp-pople.chk #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 amisulbrom CONF54 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 79 32 32 19 16 16 16 16 14 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 78.9183361 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 1 0 0 0 0 2 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 -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 1 2 2 2 2 3 3 3 3 4 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 19 19 20 20 20 21 21 22 23 24 25 25 25 26 26 26 17 5 6 9 18 7 8 10 12 22 14 15 11 24 18 25 26 18 24 16 19 17 20 17 21 22 27 28 29 30 23 31 23 32 33 34 35 36 37 38 39 1.8596 1.4399 1.4379 1.686 1.7627 1.4382 1.4357 1.7546 1.607 1.3418 1.4029 1.4152 1.3292 1.3487 1.3021 1.4634 1.4611 1.3411 1.3063 1.3996 1.39 1.3541 1.4827 1.4314 1.3912 1.3787 1.0792 1.0898 1.0874 1.0886 1.3807 1.0819 1.3894 1.0817 1.0779 1.0873 1.0892 1.0853 1.0864 1.0921 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 9 7 7 7 8 8 10 2 2 14 3 3 11 10 3 3 25 18 9 9 16 9 9 17 14 14 17 1 1 15 2 2 11 14 14 22 15 15 15 28 28 29 16 16 23 4 4 19 21 21 22 10 10 13 12 12 12 34 34 35 12 12 12 37 37 38 2 2 2 2 2 2 3 3 3 3 3 3 9 9 9 10 10 10 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 6 9 18 9 18 18 8 10 12 10 12 12 14 15 15 11 24 24 18 25 26 26 24 16 19 19 17 20 20 17 21 21 15 16 16 11 13 13 22 27 27 28 29 30 29 30 30 23 31 31 19 23 23 22 32 32 13 33 33 34 35 36 35 36 36 37 38 39 38 39 39 121.4929 107.2576 108.2612 108.334 109.0245 100.4259 122.5285 101.5903 111.0899 105.4935 110.2068 103.6787 120.5118 124.8755 109.1027 119.02 129.9986 110.7763 101.2066 119.4907 117.2755 116.076 102.2245 107.4051 130.8532 121.738 106.849 124.3719 128.719 106.4244 120.2562 133.317 126.3609 123.4367 110.1902 121.2913 121.7572 116.6218 115.9618 123.937 120.0876 112.3825 109.1828 112.0191 107.2212 108.2908 107.5202 118.9733 121.0169 120.0076 117.8614 118.1681 123.97 119.0941 120.8935 120.0123 109.1688 123.9985 126.8325 107.1717 112.3263 110.9503 109.329 107.688 109.2411 111.3621 112.0961 107.7849 109.3083 107.6429 108.4951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 18 18 5 5 6 6 9 9 7 7 8 8 12 12 7 7 8 8 10 10 2 2 15 15 2 2 14 14 3 24 3 3 11 11 10 10 3 3 3 26 26 26 3 3 3 25 25 25 24 24 18 18 9 9 19 19 9 9 16 16 9 9 20 20 9 9 9 17 17 17 14 14 21 21 14 14 17 17 14 14 27 27 16 16 31 31 4 4 19 19 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 9 9 9 9 9 9 18 18 18 18 18 18 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 11 11 24 24 24 24 18 18 25 25 25 25 25 25 26 26 26 26 26 26 18 18 24 24 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 14 15 14 15 14 15 11 13 11 13 11 13 11 24 11 24 11 24 25 26 25 26 25 26 16 19 16 19 17 20 17 20 18 18 13 33 13 33 2 13 34 35 36 34 35 36 37 38 39 37 38 39 2 11 10 33 17 21 17 21 22 27 22 27 1 16 1 16 28 29 30 28 29 30 1 15 1 15 23 31 23 31 4 23 4 23 22 32 22 32 21 32 21 32 -48.8889 160.2118 178.3287 27.4294 64.1148 -86.7845 11.7217 -175.0942 145.8011 -41.0148 -100.5106 72.6736 170.4805 -3.7914 -60.7298 124.9982 55.1423 -119.1297 164.7521 -45.9579 25.6331 174.9231 -86.8578 62.4322 -156.228 23.07 -1.2046 178.0934 155.4065 -27.1996 1.7285 179.1224 -175.7467 -0.4374 174.9808 -5.1864 0.3369 -179.8303 173.938 0.4193 -157.7467 82.16 -40.4351 52.6078 -67.4855 169.9194 42.3618 -80.4566 160.2172 -167.3013 69.8802 -49.4459 -173.717 -0.2308 -0.0706 -179.8973 0.2394 179.7484 -179.1362 0.3728 -178.916 2.4275 0.2963 -178.3602 177.1768 -1.5798 -0.0662 -178.8227 71.5026 -169.6633 -50.6826 -111.6947 7.1394 126.1201 -177.9434 0.8566 2.6395 -178.5605 -0.8973 179.6428 178.4554 -1.0045 179.28 -0.4599 -2.0082 178.2519 0.7409 -179.3698 -179.7936 0.0957 -179.796 0.3138 -0.0568 -179.9471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 720 A 692 A 1126 720 3541.0689138174 39 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= 692 RedAO= T EigKep= 1.42D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 7.07D-07 NBFU= 689 Berny optimization. local minimum Step number 34 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00285 0.00449 0.00707 0.00936 0.01179 0.01366 0.01651 0.01666 0.01756 0.01932 0.02021 0.02131 0.02232 0.02261 0.02266 0.02294 0.02350 0.02495 0.02559 0.02577 0.02863 0.03522 0.03867 0.05470 0.07217 0.07379 0.07468 0.07543 0.07923 0.07988 0.08327 0.10886 0.11423 0.11533 0.12407 0.13347 0.13700 0.15602 0.15669 0.15892 0.15983 0.15987 0.16007 0.16012 0.16027 0.16039 0.16114 0.16191 0.16266 0.17063 0.18648 0.19833 0.20326 0.21265 0.21999 0.22364 0.23167 0.23183 0.23932 0.24131 0.24558 0.24873 0.25142 0.25428 0.25997 0.27543 0.28454 0.29443 0.30376 0.33125 0.33899 0.34367 0.34521 0.34764 0.35014 0.35106 0.35144 0.35203 0.35332 0.35414 0.35772 0.35803 0.36007 0.36194 0.36268 0.36729 0.37242 0.38174 0.40190 0.41828 0.43085 0.45153 0.45656 0.46475 0.48400 0.48554 0.48746 0.50085 0.50937 0.53160 0.55949 0.56331 0.59603 0.62253 0.64158 0.95675 1.00828 1.01504 1.02476 1.10355 -1.13727091e-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 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 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 3.57915 2.74511 2.74132 3.24275 3.37790 2.74128 2.73569 3.38197 3.07267 2.57640 2.69035 2.71475 2.55314 2.57150 2.48417 2.79929 2.79605 2.56080 2.49227 2.66232 2.63079 2.56897 2.81046 2.72231 2.63891 2.61580 2.03949 2.06442 2.05984 2.06241 2.62527 2.04668 2.63049 2.04618 2.03792 2.05937 2.06085 2.05445 2.05711 2.06627 2.05833 2.11799 1.86476 1.89401 1.88161 1.90894 1.76308 2.13021 1.76387 1.93672 1.85151 1.92541 1.82068 2.08277 2.12762 1.88975 2.07944 2.25896 1.93068 1.76435 2.06490 2.02959 2.00756 1.78632 1.87970 2.27648 2.12687 1.86722 2.15224 2.26163 1.85640 2.09909 2.32762 2.19599 2.15534 1.93101 2.10333 2.12924 2.03600 2.01856 2.15746 2.10716 1.95277 1.90362 1.93717 1.88995 1.88103 1.89798 2.07416 2.10594 2.10309 2.05216 2.05870 2.17232 2.07521 2.12220 2.08577 1.90727 2.14827 2.22764 1.85725 1.94179 1.92163 1.91827 1.89885 1.92451 1.92638 1.93558 1.86925 1.92769 1.89521 1.90830 -0.84839 2.97959 3.13218 0.67698 1.13067 -1.32453 0.33413 -2.99643 2.67954 -0.65103 -1.62271 1.32991 2.90760 -0.03612 -1.13715 2.20232 0.89655 -2.04717 2.91157 -0.87023 0.49588 2.99727 -1.48578 1.01561 -2.57331 0.58633 -0.03408 3.12556 2.55558 -0.64964 0.03497 3.11293 -2.99526 -0.01663 2.97074 -0.17454 0.01365 -3.13164 2.97746 0.01508 -2.78016 1.41384 -0.72519 0.99382 -1.09537 3.04878 0.71041 -1.43172 2.77050 -3.05039 1.09067 -0.99030 -2.96696 -0.00745 -0.00396 3.14154 0.02010 -3.10966 -3.13767 0.01576 3.11980 -0.01762 -0.00155 -3.13897 3.07567 -0.02262 0.00308 -3.09521 1.28862 -2.90406 -0.81331 -1.93196 0.15855 2.24930 -3.09772 0.00178 0.02982 3.12931 -0.01792 3.12551 3.13929 -0.00046 3.13330 -0.01061 -0.01234 3.12694 0.00640 -3.13317 -3.13703 0.00659 -3.13559 0.00402 0.00832 -3.13525 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -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 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-0.00001 -0.00000 0.00009 0.00006 0.00010 0.00007 0.00009 0.00006 0.00016 0.00022 0.00016 0.00022 0.00017 0.00023 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00008 0.00004 -0.00006 -0.00002 0.00000 0.00008 0.00005 0.00005 0.00002 -0.00006 -0.00006 -0.00010 -0.00008 -0.00009 -0.00017 -0.00015 -0.00016 -0.00012 -0.00006 -0.00014 -0.00005 0.00001 -0.00007 0.00008 0.00009 -0.00008 -0.00005 -0.00005 0.00001 -0.00004 0.00002 0.00001 0.00004 0.00000 0.00003 -0.00001 -0.00007 0.00010 0.00004 -0.00009 -0.00009 -0.00010 -0.00021 -0.00021 -0.00022 0.00002 0.00007 -0.00005 0.00001 -0.00002 -0.00003 0.00005 0.00004 -0.00005 -0.00002 -0.00008 -0.00005 0.00001 -0.00001 0.00002 0.00000 0.00005 0.00006 0.00002 0.00003 3.57915 2.74512 2.74133 3.24279 3.37788 2.74128 2.73569 3.38194 3.07264 2.57639 2.69037 2.71478 2.55314 2.57149 2.48415 2.79928 2.79603 2.56079 2.49227 2.66230 2.63078 2.56895 2.81045 2.72232 2.63891 2.61582 2.03949 2.06441 2.05984 2.06241 2.62527 2.04668 2.63049 2.04618 2.03791 2.05938 2.06084 2.05444 2.05711 2.06626 2.05833 2.11797 1.86477 1.89402 1.88163 1.90894 1.76309 2.13023 1.76388 1.93671 1.85150 1.92540 1.82069 2.08276 2.12766 1.88973 2.07946 2.25896 1.93067 1.76435 2.06493 2.02961 2.00755 1.78632 1.87971 2.27646 2.12688 1.86723 2.15221 2.26164 1.85640 2.09908 2.32762 2.19599 2.15534 1.93101 2.10337 2.12920 2.03600 2.01856 2.15746 2.10716 1.95279 1.90362 1.93715 1.88995 1.88103 1.89797 2.07416 2.10594 2.10308 2.05215 2.05871 2.17232 2.07521 2.12220 2.08577 1.90728 2.14826 2.22764 1.85726 1.94178 1.92163 1.91824 1.89885 1.92452 1.92640 1.93560 1.86924 1.92763 1.89519 1.90836 -0.84847 2.97953 3.13212 0.67693 1.13061 -1.32458 0.33413 -2.99643 2.67950 -0.65105 -1.62272 1.32991 2.90769 -0.03606 -1.13704 2.20240 0.89664 -2.04710 2.91173 -0.87001 0.49603 2.99749 -1.48560 1.01585 -2.57331 0.58632 -0.03407 3.12556 2.55560 -0.64972 0.03500 3.11287 -2.99528 -0.01663 2.97082 -0.17449 0.01370 -3.13162 2.97740 0.01502 -2.78026 1.41376 -0.72528 0.99365 -1.09552 3.04862 0.71029 -1.43178 2.77036 -3.05044 1.09067 -0.99038 -2.96688 -0.00736 -0.00403 3.14150 0.02005 -3.10965 -3.13771 0.01578 3.11981 -0.01758 -0.00155 -3.13894 3.07567 -0.02268 0.00318 -3.09517 1.28853 -2.90415 -0.81341 -1.93218 0.15834 2.24907 -3.09770 0.00185 0.02977 3.12932 -0.01794 3.12548 3.13935 -0.00042 3.13325 -0.01063 -0.01242 3.12689 0.00640 -3.13318 -3.13701 0.00659 -3.13555 0.00408 0.00834 -3.13522 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.000861 0.000166 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.024568e-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 1 2 2 2 2 3 3 3 3 4 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 19 19 20 20 20 21 21 22 23 24 25 25 25 26 26 26 17 5 6 9 18 7 8 10 12 22 14 15 11 24 18 25 26 18 24 16 19 17 20 17 21 22 27 28 29 30 23 31 23 32 33 34 35 36 37 38 39 1.894 1.4526 1.4506 1.716 1.7875 1.4506 1.4477 1.7897 1.626 1.3634 1.4237 1.4366 1.3511 1.3608 1.3146 1.4813 1.4796 1.3551 1.3189 1.4088 1.3922 1.3594 1.4872 1.4406 1.3965 1.3842 1.0793 1.0924 1.09 1.0914 1.3892 1.0831 1.392 1.0828 1.0784 1.0898 1.0906 1.0872 1.0886 1.0934 1.0892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 9 7 7 7 8 8 10 2 2 14 3 3 11 10 3 3 25 18 9 9 16 9 9 17 14 14 17 1 1 15 2 2 11 14 14 22 15 15 15 28 28 29 16 16 23 4 4 19 21 21 22 10 10 13 12 12 12 34 34 35 12 12 12 37 37 38 2 2 2 2 2 2 3 3 3 3 3 3 9 9 9 10 10 10 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 6 9 18 9 18 18 8 10 12 10 12 12 14 15 15 11 24 24 18 25 26 26 24 16 19 19 17 20 20 17 21 21 15 16 16 11 13 13 22 27 27 28 29 30 29 30 30 23 31 31 19 23 23 22 32 32 13 33 33 34 35 36 35 36 36 37 38 39 38 39 39 121.3521 106.8431 108.5189 107.8083 109.3745 101.017 122.0523 101.062 110.9658 106.084 110.3177 104.3176 119.3341 121.9039 108.2746 119.1434 129.4289 110.6197 101.0895 118.3103 116.2869 115.0249 102.3487 107.6991 130.4325 121.8605 106.9839 123.314 129.5818 106.3636 120.2688 133.363 125.8208 123.4917 110.6386 120.5121 121.9967 116.6543 115.6552 123.6133 120.7311 111.8856 109.0695 110.9916 108.2862 107.7748 108.746 118.8404 120.6614 120.4981 117.5799 117.955 124.465 118.9009 121.5934 119.5057 109.2787 123.0867 127.6343 106.4125 111.2564 110.101 109.9088 108.796 110.2666 110.3737 110.9006 107.1001 110.4487 108.5876 109.3374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 18 18 5 5 6 6 9 9 7 7 8 8 12 12 7 7 8 8 10 10 2 2 15 15 2 2 14 14 3 24 3 3 11 11 10 10 3 3 3 26 26 26 3 3 3 25 25 25 24 24 18 18 9 9 19 19 9 9 16 16 9 9 20 20 9 9 9 17 17 17 14 14 21 21 14 14 17 17 14 14 27 27 16 16 31 31 4 4 19 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 9 9 9 9 9 9 18 18 18 18 18 18 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 11 11 24 24 24 24 18 18 25 25 25 25 25 25 26 26 26 26 26 26 18 18 24 24 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 14 15 14 15 14 15 11 13 11 13 11 13 11 24 11 24 11 24 25 26 25 26 25 26 16 19 16 19 17 20 17 20 18 18 13 33 13 33 2 13 34 35 36 34 35 36 37 38 39 37 38 39 2 11 10 33 17 21 17 21 22 27 22 27 1 16 1 16 28 29 30 28 29 30 1 15 1 15 23 31 23 31 4 23 4 23 22 32 22 32 21 32 21 -48.6094 170.718 179.4608 38.7881 64.7829 -75.8898 19.1442 -171.6829 153.5261 -37.3011 -92.9744 76.1985 166.5931 -2.0695 -65.1537 126.1837 51.3685 -117.2941 166.8204 -49.8602 28.4116 171.7309 -85.1289 58.1904 -147.4398 33.5941 -1.9525 179.0814 146.4239 -37.2218 2.0036 178.3578 -171.6159 -0.9528 170.2111 -10.0005 0.782 -179.4296 170.5959 0.8638 -159.2913 81.007 -41.5506 56.9416 -62.7602 174.6822 40.7033 -82.0314 158.7378 -174.7747 62.4905 -56.7402 -169.9941 -0.4266 -0.2267 179.9972 1.1515 -178.1705 -179.7751 0.9029 178.7512 -1.0095 -0.0891 -179.8498 176.2232 -1.2959 0.1766 -177.3424 73.8323 -166.3904 -46.599 -110.6933 9.084 128.8753 -177.4861 0.1017 1.7085 179.2963 -1.0265 179.0787 179.8683 -0.0265 179.5249 -0.6079 -0.7069 179.1604 0.3667 -179.5174 -179.7384 0.3775 -179.6563 0.2303 0.4769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;1;4;9;10;11;12;13;5;6;7;8;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nBr0S0S0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8745,.8002,-1.6794;.4253,-2.1334,1.5786;-3.6658,-.1034,-1.2653;-.9995,3.0605,2.7401;-.2446,-1.7924,2.8216;1.1428,-3.385,1.4266;-3.6171,-.099,-2.7151;-4.8018,-.6267,-.5363;1.5194,-.8564,1.2369;-2.2898,-1.1804,-.8787;-1.8282,-1.2286,.3901;-3.2264,1.342,-.664;-.4544,-2.3579,-1.0241;1.0621,.4903,1.3027;2.4916,-.951,.1835;1.7715,1.2312,.3369;2.6443,.2987,-.3294;-.7413,-1.952,.2365;.117,1.0832,2.1353;3.213,-2.2076,-.1519;1.553,2.6039,.2027;-.0752,2.4416,1.9518;.6119,3.2158,1.0211;-1.4547,-1.8509,-1.7183;-3.4969,1.6198,.7656;-1.9639,1.9117,-1.1844;-.4406,.5437,2.8855;2.5673,-2.9227,-.6668;4.0528,-1.9725,-.8057;3.5945,-2.6917,.7488;2.1055,3.1823,-.5275;.4013,4.2755,.9495;-1.6271,-1.9315,-2.7797;-3.4879,2.704,.8757;-2.7344,1.1752,1.406;-4.4815,1.2482,1.0387;-1.8854,1.7425,-2.2568;-1.1007,1.4852,-.6661;-1.9987,2.9853,-1.0039; 0.2064982 0.1179701 0.1095140 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= 694 694 694 694 694 MxSgAt= 39 MxSgA2= 39. 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= 692 RedAO= T EigKep= 1.60D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 7.04D-07 NBFU= 689 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= 698 698 698 698 698 MxSgAt= 39 MxSgA2= 39. 1 4.74373667e-01 2.47576162e+00 -1.48536955e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 16 16 9 8 8 8 8 7 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 0.011592866 0.007826734 -0.004618063 -0.001912777 0.002917112 -0.003108590 0.001317574 0.001693621 0.004179575 -0.012806879 0.002135742 0.008719346 -0.007881844 -0.004092522 0.013081444 0.009615688 -0.010961526 -0.006471010 0.000409499 0.007355944 -0.012944072 -0.011450039 -0.009864022 0.001502506 0.002443167 -0.006996503 0.004947926 -0.006600476 0.004154186 -0.007495242 -0.007228794 -0.003818680 0.017237435 -0.004743648 0.004965870 0.000934148 0.013591331 -0.003050698 -0.006338605 -0.005940712 0.002816043 0.004801826 0.007060163 -0.003294086 -0.006201605 0.001815858 0.004044480 -0.000597876 -0.004634384 0.000147456 0.002071610 0.003967707 -0.006394210 0.002363485 -0.002885271 -0.004488563 0.001663122 0.003246548 -0.001232461 -0.001996101 0.003347981 0.004039281 -0.000896555 0.008126909 -0.000468025 -0.006473016 -0.001554868 0.004568089 0.002357665 0.000846789 0.006329472 -0.014594221 -0.002829698 -0.003406575 0.008760810 0.007110678 0.007297161 0.000218428 -0.000136845 -0.000285275 -0.000980725 -0.002126777 -0.001289214 -0.000557445 0.001275594 0.002026886 0.000116153 -0.001423788 -0.002041042 0.001222666 0.001149383 0.000119034 -0.000566729 -0.001277070 0.000298323 0.000944698 -0.001657120 0.000776680 0.000074062 0.000076389 0.002102509 0.000573516 0.002541459 -0.000343139 -0.000291429 -0.001069105 -0.001127308 -0.001755272 -0.001082647 -0.000573298 -0.002236310 0.000941037 -0.002614734 0.000986183 -0.001233878 0.000727259 0.001366262 0.017237435 0.005318720 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -4548.50158934268 -4548.50159808877 -0.000008746092 -4548.50159798561 0.000000103162 -4548.50159819251 -0.000000206905 -4548.50159819407 -0.000000001552 -4548.50159819635 -0.000000002285 -4548.50159819682 -0.000000000473 -4548.50159819687 -0.000000000049 -4548.50159819695 -0.000000000076 -4548.50159819639 0.000000000562 -4548.50159820 10 4.539898874231e+03 -1.790343738899e+04 5.261005303315e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414527521 LenY= 1414008401 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) PT352702.700S Tue Oct 8 16:47:21 2024 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 Br S S F O O O O N 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 -0.096659 0.761856 0.839263 -0.152287 -0.150477 -0.074122 -0.248483 -0.235817 0.058170 -0.300648 0.053746 -0.247627 0.106681 0.050752 0.093893 0.589395 0.071084 -1.024647 -0.379481 -0.517973 -0.480711 -0.344757 -0.155457 0.164219 -0.428318 -0.490084 0.194672 0.195605 0.166688 0.201451 0.169858 0.173886 0.223355 0.187616 0.199700 0.199997 0.204868 0.224308 0.196486 -0.00000 -482.84693 -89.12619 -89.11302 -62.49960 -56.32003 -56.31605 -56.31596 -24.70068 -19.16787 -19.16655 -19.16136 -19.16106 -14.44499 -14.40637 -14.39493 -14.39010 -14.35731 -10.28916 -10.28374 -10.27294 -10.24720 -10.24555 -10.23908 -10.21616 -10.21154 -10.20708 -10.19968 -10.19912 -10.19292 -10.17746 -8.70929 -8.18549 -8.17379 -6.54089 -6.52763 -6.52743 -6.14903 -6.14752 -6.14683 -6.13682 -6.13606 -6.13496 -2.65180 -2.64796 -2.64782 -2.63729 -2.63728 -1.23711 -1.18420 -1.16998 -1.12752 -1.06627 -1.05905 -1.01360 -0.97965 -0.94948 -0.88838 -0.88117 -0.85514 -0.79324 -0.78548 -0.77603 -0.75712 -0.74055 -0.72882 -0.70821 -0.68860 -0.66175 -0.63337 -0.62703 -0.61681 -0.59446 -0.58356 -0.56851 -0.55529 -0.54197 -0.53047 -0.52286 -0.52042 -0.51357 -0.50639 -0.49934 -0.49009 -0.48550 -0.47592 -0.47300 -0.46515 -0.46108 -0.44779 -0.43834 -0.43094 -0.42101 -0.41894 -0.41476 -0.41433 -0.40971 -0.40288 -0.39781 -0.39277 -0.38686 -0.38298 -0.37428 -0.37077 -0.36824 -0.36072 -0.35602 -0.35486 -0.35260 -0.34929 -0.34575 -0.33371 -0.32116 -0.30731 -0.29387 -0.28806 -0.26380 -0.23388 -0.07201 -0.04671 -0.03859 -0.02300 -0.02080 -0.01065 0.00141 0.00649 0.01150 0.01407 0.01555 0.02505 0.02638 0.02755 0.03281 0.03424 0.03746 0.04091 0.04506 0.05023 0.05254 0.05823 0.05864 0.06088 0.06215 0.06744 0.06895 0.07288 0.07347 0.07822 0.08283 0.08546 0.08702 0.08822 0.08988 0.09292 0.09586 0.09967 0.10405 0.10946 0.11251 0.11335 0.11664 0.11764 0.12322 0.12411 0.12501 0.13183 0.13266 0.13782 0.13964 0.14526 0.14719 0.15285 0.15742 0.16029 0.16221 0.16328 0.16684 0.16994 0.17186 0.17374 0.17541 0.18000 0.18392 0.18523 0.18640 0.18872 0.19253 0.19688 0.19792 0.20243 0.20634 0.20734 0.21239 0.21511 0.21801 0.21983 0.22126 0.22746 0.22976 0.23359 0.23522 0.23876 0.24334 0.24390 0.24709 0.24811 0.25092 0.25403 0.25690 0.26087 0.26578 0.26778 0.27028 0.27193 0.27441 0.27613 0.27807 0.27962 0.28369 0.28654 0.28962 0.29239 0.29541 0.30094 0.30148 0.30463 0.30762 0.31107 0.31895 0.31955 0.32128 0.32484 0.33084 0.33409 0.33720 0.34004 0.34142 0.34481 0.35060 0.35207 0.35678 0.36306 0.36985 0.37205 0.37503 0.37719 0.38136 0.38436 0.38692 0.39642 0.39857 0.40308 0.40786 0.40811 0.41124 0.41329 0.41873 0.42825 0.43144 0.43772 0.44619 0.44752 0.45328 0.45449 0.46138 0.46425 0.47016 0.47827 0.48358 0.48828 0.49838 0.50720 0.51145 0.52060 0.53304 0.53885 0.54423 0.55478 0.56083 0.56576 0.57233 0.57758 0.58062 0.58301 0.58495 0.59501 0.59695 0.60089 0.60442 0.61361 0.61720 0.62189 0.62437 0.63332 0.64077 0.64518 0.65688 0.65750 0.66000 0.66902 0.67133 0.67630 0.68137 0.68953 0.69615 0.70616 0.71191 0.72299 0.72528 0.73054 0.73551 0.74229 0.74425 0.74933 0.75358 0.75764 0.76291 0.76825 0.78288 0.78989 0.79410 0.79724 0.79992 0.81012 0.82201 0.82544 0.83437 0.84671 0.85032 0.85337 0.85488 0.86727 0.87201 0.87940 0.88680 0.90001 0.90370 0.90597 0.91569 0.92002 0.92930 0.93019 0.93830 0.95057 0.95571 0.96228 0.97540 0.97967 0.98315 0.99446 0.99733 0.99998 1.00652 1.01128 1.02057 1.02365 1.03311 1.04038 1.04593 1.05460 1.06243 1.06470 1.07223 1.07465 1.08594 1.09074 1.09844 1.10092 1.11262 1.11945 1.12538 1.13253 1.13518 1.14967 1.15669 1.16403 1.16757 1.17277 1.18019 1.18387 1.19082 1.19832 1.20518 1.21789 1.22062 1.22973 1.23696 1.24414 1.25677 1.26162 1.27697 1.28146 1.28982 1.29867 1.31122 1.33155 1.34415 1.35605 1.36803 1.38038 1.39795 1.40693 1.41232 1.42952 1.44010 1.44954 1.45318 1.46421 1.47576 1.48299 1.48633 1.49805 1.51388 1.51871 1.53141 1.54267 1.54878 1.55506 1.56040 1.56744 1.57104 1.58352 1.58815 1.59328 1.60304 1.60908 1.62383 1.62572 1.63337 1.64012 1.64257 1.65313 1.66225 1.67434 1.68193 1.69145 1.70003 1.70601 1.71483 1.72514 1.73679 1.74272 1.75341 1.75513 1.76345 1.77772 1.79486 1.80204 1.80982 1.81153 1.81934 1.83734 1.84662 1.85289 1.85907 1.87432 1.89189 1.89586 1.90085 1.91331 1.91671 1.93438 1.94042 1.96791 1.97580 1.98800 1.99764 2.00059 2.01349 2.01825 2.03636 2.03825 2.04788 2.05268 2.06359 2.08747 2.09019 2.10998 2.11830 2.12471 2.14122 2.16177 2.16378 2.17945 2.18628 2.20516 2.20914 2.22518 2.23134 2.24908 2.26351 2.27509 2.29525 2.30910 2.33762 2.34135 2.37255 2.37824 2.40144 2.42116 2.42546 2.43955 2.44317 2.44438 2.44678 2.46460 2.47087 2.49375 2.50859 2.52305 2.54635 2.55074 2.56182 2.56677 2.57584 2.58190 2.60122 2.60695 2.60994 2.62325 2.64096 2.64262 2.65449 2.66001 2.66609 2.67744 2.68494 2.70792 2.71727 2.73117 2.73333 2.75151 2.76925 2.77784 2.78263 2.78809 2.79379 2.79703 2.80413 2.80602 2.81224 2.81388 2.82048 2.82598 2.83085 2.84459 2.84769 2.85382 2.85984 2.86963 2.87623 2.88404 2.89123 2.89931 2.91672 2.93567 2.93923 2.94610 2.95615 2.97427 2.98772 2.99408 3.00787 3.02386 3.02906 3.03055 3.05409 3.08126 3.08759 3.09910 3.11319 3.12039 3.13130 3.15762 3.17922 3.20114 3.25061 3.28432 3.34566 3.35606 3.40258 3.43502 3.45530 3.45992 3.48128 3.50331 3.53772 3.55264 3.57091 3.58479 3.60150 3.60416 3.62221 3.67435 3.68510 3.73522 3.76828 3.78008 3.78785 3.79278 3.80098 3.82180 3.84958 3.86227 3.88757 3.89030 3.95179 3.96701 3.97474 4.01374 4.03351 4.04099 4.04895 4.11249 4.14390 4.14680 4.17871 4.21013 4.24048 4.36588 4.41227 4.44060 4.45949 4.46822 4.51959 4.60351 4.65066 4.76506 4.82409 4.86830 4.87160 5.01654 5.03041 5.03862 5.05562 5.06212 5.06743 5.08650 5.09547 5.13061 5.14248 5.17533 5.30248 5.32929 5.39907 6.37095 6.45980 6.74482 6.78538 7.57962 7.68939 7.79464 8.16688 8.21486 17.32877 17.33800 17.40723 17.43422 17.54290 17.58689 23.55108 23.74211 23.83443 23.91297 23.93878 23.94598 23.95254 23.96867 23.97869 24.05159 24.09380 24.11429 24.17429 35.41887 35.43721 35.51471 35.53250 35.66682 48.03222 49.84725 49.87020 49.88765 49.90746 66.82289 189.27569 189.33978 289.77660 289.88454 290.012331020 .84951 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 Br S S F O O O O N 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 -0.086265 0.606694 0.805981 -0.160582 -0.145476 -0.107219 -0.262308 -0.233052 0.102971 -0.225920 0.043097 -0.214650 0.118298 0.084689 0.139719 0.636164 -0.028843 -0.955618 -0.482775 -0.487819 -0.414434 -0.337972 -0.205812 0.137295 -0.430839 -0.470423 0.197938 0.198625 0.170506 0.204157 0.170614 0.178877 0.227732 0.188749 0.210934 0.199268 0.209050 0.220332 0.198316 -0.00000 6.89709396e-01 2.51889466e+00 -1.42895816e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7531 6.4024 -3.6320 7.5667 -194.1098 -177.4777 -191.5051 -7.1108 -5.2830 6.1584 -6.4123 10.2199 -3.8076 -7.1108 -5.2830 6.1584 189.1726 114.1922 -74.1198 7.7001 30.8357 22.1454 46.1015 7.4616 -61.3468 -6.3001 -7395.3950 -3538.7216 -2553.3983 -185.8212 -418.0821 121.4090 0.6341 -240.1152 16.2947 -1655.0996 -1625.2042 -1073.3029 3.5140 -49.9524 55.3773 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -4548.5015982 3.933E-9 6.65E-6 -2.7068405,0.8577988,1.8490417,-3.8067341,-7.1989647,6.0432593 C01 [X(C13H13Br1F1N5O4S2)] 0.5178159 2.9311293 0.0529023 -0.000001322 0.000003683 -0.000002283 -0.000011749 -0.000001086 -0.000017535 0.000006018 0.000001293 0.000001769 -0.000000312 -0.000008019 -0.000002927 0.000004432 -0.000004201 -0.000001182 0.000004043 -0.000003171 -0.000007834 -0.000001662 -0.000000155 0.000009441 0.000002274 0.000004951 -0.000002444 -0.000005717 0.000002000 0.000003265 -0.000010151 0.000005569 -0.000001870 0.000013026 -0.000008855 -0.000007747 -0.000005170 -0.000014337 -0.000004369 0.000000529 -0.000003293 -0.000001279 0.000003763 0.000010453 0.000005069 0.000013601 0.000021607 -0.000010053 -0.000015551 -0.000004520 -0.000001137 0.000010883 -0.000006446 -0.000000089 -0.000008895 0.000002755 0.000007852 0.000006831 -0.000011847 -0.000007114 -0.000003632 0.000000042 -0.000000498 0.000006447 -0.000002549 0.000001403 -0.000003899 0.000004966 0.000008325 -0.000001979 -0.000002187 0.000005720 -0.000004623 0.000007142 0.000003236 0.000006151 -0.000006156 0.000004182 -0.000005486 -0.000004240 0.000026465 0.000004075 -0.000004452 0.000001096 0.000002157 0.000005756 -0.000005503 -0.000001137 0.000004399 -0.000005631 0.000003419 0.000006170 -0.000005648 -0.000002260 0.000000855 0.000002352 0.000001514 -0.000003433 0.000004234 -0.000001656 0.000004443 0.000000344 0.000000490 -0.000003928 0.000008540 -0.000001121 0.000000440 -0.000000343 0.000002877 0.000000051 0.000004497 0.000005407 0.000002580 0.000002769 -0.000002717 0.000003491 -0.000012562 -0.000008900 0.000000230 -0.000002514 453.2026031999999 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;1;4;9;10;11;12;13;5;6;7;8;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nBr0S0S0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.697,1.7098,-.5915;.3433,-2.6365,.3981;-3.7031,.2829,-1.6142;-1.7444,1.2343,3.7169;-.46,-2.9861,1.5569;1.2065,-3.6101,-.2434;-3.5369,.9981,-2.8653;-4.8292,-.595,-1.3749;1.3118,-1.2943,.8511;-2.2514,-.7637,-1.6214;-1.8926,-1.3989,-.4843;-3.479,1.2727,-.3439;-.29,-1.611,-2.0809;.7027,-.1808,1.4961;2.3713,-.8054,.0132;1.4012,.9773,1.1017;2.4245,.542,.1858;-.7227,-1.8904,-.8275;-.3678,-.1265,2.3845;3.2538,-1.6935,-.7895;1.042,2.2252,1.6154;-.6953,1.1345,2.852;-.0254,2.3032,2.5011;-1.2806,-.8885,-2.5668;-3.8949,.8001,.997;-2.2499,2.0963,-.3638;-.9209,-.9952,2.7073;2.7366,-2.1018,-1.6608;4.1127,-1.1205,-1.139;3.6122,-2.5329,-.1912;1.5842,3.1176,1.328;-.3467,3.2484,2.9203;-1.3556,-.4499,-3.5491;-4.0164,1.6906,1.6133;-3.1423,.1444,1.4361;-4.8506,.286,.9321;-2.0655,2.4777,-1.3666;-1.3897,1.5219,-.0094;-2.4193,2.9407,.3031; Gaussian 16 GINC-HAMILTON24 APULGAR Optimization amisulbrom CONF54 octanol EM64L-G16RevC.01 111 C1[X(C13H13BrFN5O4S2)] 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 0 453.2026031999999 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;1;4;9;10;11;12;13;5;6;7;8;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nBr0S0S0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.697,1.7098,-.5915;.3433,-2.6365,.3981;-3.7031,.2828,-1.6142;-1.7444,1.2343,3.7169;-.46,-2.9861,1.5569;1.2065,-3.6101,-.2434;-3.5369,.9981,-2.8653;-4.8292,-.595,-1.3749;1.3118,-1.2943,.8511;-2.2514,-.7637,-1.6214;-1.8926,-1.3989,-.4843;-3.479,1.2727,-.3439;-.29,-1.611,-2.0809;.7027,-.1808,1.4961;2.3713,-.8054,.0132;1.4012,.9773,1.1017;2.4245,.542,.1858;-.7227,-1.8904,-.8275;-.3678,-.1265,2.3845;3.2538,-1.6935,-.7895;1.042,2.2252,1.6154;-.6953,1.1345,2.852;-.0254,2.3032,2.5011;-1.2806,-.8885,-2.5668;-3.8949,.8001,.997;-2.2499,2.0963,-.3638;-.9209,-.9952,2.7073;2.7366,-2.1018,-1.6608;4.1127,-1.1205,-1.139;3.6122,-2.5329,-.1912;1.5842,3.1176,1.328;-.3467,3.2484,2.9203;-1.3556,-.4499,-3.5491;-4.0164,1.6906,1.6133;-3.1423,.1444,1.4361;-4.8506,.286,.9321;-2.0655,2.4777,-1.3666;-1.3897,1.5219,-.0094;-2.4193,2.9407,.3031; Optimization amisulbrom CONF54 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 79 32 32 19 16 16 16 16 14 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 78.9183361 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 1 0 0 0 0 2 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 24.5000000 13.6000000 13.6000000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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: "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 1 2 2 2 2 3 3 3 3 4 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 19 19 20 20 20 21 21 22 23 24 25 25 25 26 26 26 17 5 6 9 18 7 8 10 12 22 14 15 11 24 18 25 26 18 24 16 19 17 20 17 21 22 27 28 29 30 23 31 23 32 33 34 35 36 37 38 39 1.894 1.4526 1.4506 1.716 1.7875 1.4506 1.4477 1.7897 1.626 1.3634 1.4237 1.4366 1.3511 1.3608 1.3146 1.4813 1.4796 1.3551 1.3189 1.4088 1.3922 1.3594 1.4872 1.4406 1.3965 1.3842 1.0793 1.0924 1.09 1.0914 1.3892 1.0831 1.392 1.0828 1.0784 1.0898 1.0906 1.0872 1.0886 1.0934 1.0892 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 6 6 9 7 7 7 8 8 10 2 2 14 3 3 11 10 3 3 25 18 9 9 16 9 9 17 14 14 17 1 1 15 2 2 11 14 14 22 15 15 15 28 28 29 16 16 23 4 4 19 21 21 22 10 10 13 12 12 12 34 34 35 12 12 12 37 37 38 2 2 2 2 2 2 3 3 3 3 3 3 9 9 9 10 10 10 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 6 9 18 9 18 18 8 10 12 10 12 12 14 15 15 11 24 24 18 25 26 26 24 16 19 19 17 20 20 17 21 21 15 16 16 11 13 13 22 27 27 28 29 30 29 30 30 23 31 31 19 23 23 22 32 32 13 33 33 34 35 36 35 36 36 37 38 39 38 39 39 121.3521 106.8431 108.5189 107.8083 109.3745 101.017 122.0523 101.062 110.9658 106.084 110.3177 104.3176 119.3341 121.9039 108.2746 119.1434 129.4289 110.6197 101.0895 118.3103 116.2869 115.0249 102.3487 107.6991 130.4325 121.8605 106.9839 123.314 129.5818 106.3636 120.2688 133.363 125.8208 123.4917 110.6386 120.5121 121.9967 116.6543 115.6552 123.6133 120.7311 111.8856 109.0695 110.9916 108.2862 107.7748 108.746 118.8404 120.6614 120.4981 117.5799 117.955 124.465 118.9009 121.5934 119.5057 109.2787 123.0867 127.6343 106.4125 111.2564 110.101 109.9088 108.796 110.2666 110.3737 110.9006 107.1001 110.4487 108.5876 109.3374 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 6 6 18 18 5 5 6 6 9 9 7 7 8 8 12 12 7 7 8 8 10 10 2 2 15 15 2 2 14 14 3 24 3 3 11 11 10 10 3 3 3 26 26 26 3 3 3 25 25 25 24 24 18 18 9 9 19 19 9 9 16 16 9 9 20 20 9 9 9 17 17 17 14 14 21 21 14 14 17 17 14 14 27 27 16 16 31 31 4 4 19 19 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 9 9 9 9 9 9 18 18 18 18 18 18 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 11 11 24 24 24 24 18 18 25 25 25 25 25 25 26 26 26 26 26 26 18 18 24 24 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 14 15 14 15 14 15 11 13 11 13 11 13 11 24 11 24 11 24 25 26 25 26 25 26 16 19 16 19 17 20 17 20 18 18 13 33 13 33 2 13 34 35 36 34 35 36 37 38 39 37 38 39 2 11 10 33 17 21 17 21 22 27 22 27 1 16 1 16 28 29 30 28 29 30 1 15 1 15 23 31 23 31 4 23 4 23 22 32 22 32 21 32 21 32 -48.6094 170.718 179.4608 38.7881 64.7829 -75.8898 19.1442 -171.6829 153.5261 -37.3011 -92.9744 76.1985 166.5931 -2.0695 -65.1537 126.1837 51.3685 -117.2941 166.8204 -49.8602 28.4116 171.7309 -85.1289 58.1904 -147.4398 33.5941 -1.9525 179.0814 146.4239 -37.2218 2.0036 178.3578 -171.6159 -0.9528 170.2111 -10.0005 0.782 -179.4296 170.5959 0.8638 -159.2913 81.007 -41.5506 56.9416 -62.7602 174.6822 40.7033 -82.0314 158.7378 -174.7747 62.4905 -56.7402 -169.9941 -0.4266 -0.2267 179.9972 1.1515 -178.1705 -179.7751 0.9029 178.7512 -1.0095 -0.0891 -179.8498 176.2232 -1.2959 0.1766 -177.3424 73.8323 -166.3904 -46.599 -110.6933 9.084 128.8753 -177.4861 0.1017 1.7085 179.2963 -1.0265 179.0787 179.8683 -0.0265 179.5249 -0.6079 -0.7069 179.1604 0.3667 -179.5174 -179.7384 0.3775 -179.6563 0.2303 0.4769 -179.6365 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00195 0.00241 0.00277 0.00388 0.00708 0.00809 0.00827 0.01025 0.01055 0.01250 0.01443 0.01662 0.01742 0.01925 0.01976 0.02015 0.02434 0.02574 0.02851 0.03008 0.03210 0.03368 0.03551 0.04001 0.05566 0.05588 0.05991 0.06011 0.06027 0.06145 0.06460 0.08133 0.09936 0.10458 0.10760 0.11013 0.11289 0.11734 0.11977 0.12148 0.12358 0.12551 0.12778 0.13735 0.13781 0.13953 0.14824 0.14941 0.15985 0.16140 0.16362 0.16399 0.17243 0.17625 0.17899 0.18072 0.18144 0.18193 0.18568 0.18811 0.19191 0.19635 0.19737 0.20622 0.20828 0.21503 0.21752 0.23741 0.24467 0.24497 0.25818 0.26746 0.29957 0.31075 0.31592 0.31994 0.33225 0.33340 0.33674 0.34097 0.34162 0.34186 0.34352 0.34570 0.34809 0.34907 0.35253 0.35476 0.36085 0.36256 0.36512 0.36908 0.37540 0.37599 0.37949 0.38802 0.41906 0.43268 0.43862 0.44944 0.47061 0.48955 0.50408 0.51660 0.52473 0.55927 0.60677 0.60856 0.61605 0.62091 1.28879 Angle between quadratic step and forces= 69.59 degrees. 1 2 0.00027509 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 3.57915 2.74511 2.74132 3.24275 3.37790 2.74128 2.73569 3.38197 3.07267 2.57640 2.69035 2.71475 2.55314 2.57150 2.48417 2.79929 2.79605 2.56080 2.49227 2.66232 2.63079 2.56897 2.81046 2.72231 2.63891 2.61580 2.03949 2.06442 2.05984 2.06241 2.62527 2.04668 2.63049 2.04618 2.03792 2.05937 2.06085 2.05445 2.05711 2.06627 2.05833 2.11799 1.86476 1.89401 1.88161 1.90894 1.76308 2.13021 1.76387 1.93672 1.85151 1.92541 1.82068 2.08277 2.12762 1.88975 2.07944 2.25896 1.93068 1.76435 2.06490 2.02959 2.00756 1.78632 1.87970 2.27648 2.12687 1.86722 2.15224 2.26163 1.85640 2.09909 2.32762 2.19599 2.15534 1.93101 2.10333 2.12924 2.03600 2.01856 2.15746 2.10716 1.95277 1.90362 1.93717 1.88995 1.88103 1.89798 2.07416 2.10594 2.10309 2.05216 2.05870 2.17232 2.07521 2.12220 2.08577 1.90727 2.14827 2.22764 1.85725 1.94179 1.92163 1.91827 1.89885 1.92451 1.92638 1.93558 1.86925 1.92769 1.89521 1.90830 -0.84839 2.97959 3.13218 0.67698 1.13067 -1.32453 0.33413 -2.99643 2.67954 -0.65103 -1.62271 1.32991 2.90760 -0.03612 -1.13715 2.20232 0.89655 -2.04717 2.91157 -0.87023 0.49588 2.99727 -1.48578 1.01561 -2.57331 0.58633 -0.03408 3.12556 2.55558 -0.64964 0.03497 3.11293 -2.99526 -0.01663 2.97074 -0.17454 0.01365 -3.13164 2.97746 0.01508 -2.78016 1.41384 -0.72519 0.99382 -1.09537 3.04878 0.71041 -1.43172 2.77050 -3.05039 1.09067 -0.99030 -2.96696 -0.00745 -0.00396 3.14154 0.02010 -3.10966 -3.13767 0.01576 3.11980 -0.01762 -0.00155 -3.13897 3.07567 -0.02262 0.00308 -3.09521 1.28862 -2.90406 -0.81331 -1.93196 0.15855 2.24930 -3.09772 0.00178 0.02982 3.12931 -0.01792 3.12551 3.13929 -0.00046 3.13330 -0.01061 -0.01234 3.12694 0.00640 -3.13317 -3.13703 0.00659 -3.13559 0.00402 0.00832 -3.13525 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00007 -0.00001 -0.00001 0.00004 0.00001 -0.00001 -0.00003 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00006 0.00004 0.00008 -0.00001 0.00005 -0.00004 -0.00001 0.00001 0.00005 0.00009 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00004 -0.00006 0.00001 0.00000 0.00000 -0.00000 0.00003 -0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00003 0.00004 -0.00001 -0.00013 -0.00005 0.00013 -0.00005 -0.00023 -0.00003 -0.00020 -0.00003 -0.00021 0.00002 -0.00004 0.00003 -0.00004 0.00004 -0.00003 -0.00006 -0.00003 -0.00007 -0.00003 -0.00007 -0.00003 0.00029 0.00049 0.00031 0.00051 0.00031 0.00051 -0.00013 -0.00014 0.00005 0.00004 0.00016 0.00010 -0.00001 -0.00007 0.00005 0.00001 -0.00002 -0.00003 0.00001 -0.00000 -0.00010 -0.00003 -0.00024 -0.00022 -0.00024 -0.00047 -0.00045 -0.00047 -0.00034 -0.00022 -0.00039 -0.00013 -0.00001 -0.00018 0.00010 0.00004 -0.00003 -0.00001 -0.00007 0.00005 -0.00006 0.00005 0.00002 0.00007 0.00001 0.00006 0.00005 -0.00004 0.00012 0.00003 -0.00032 -0.00033 -0.00035 -0.00039 -0.00040 -0.00043 -0.00001 0.00007 -0.00015 -0.00007 -0.00007 -0.00004 0.00008 0.00012 -0.00009 -0.00006 -0.00013 -0.00011 0.00003 0.00001 -0.00001 -0.00002 0.00007 0.00008 0.00004 0.00006 0.00000 0.00001 0.00001 0.00006 -0.00004 -0.00001 -0.00001 -0.00003 -0.00007 -0.00001 -0.00001 0.00004 0.00001 -0.00001 -0.00003 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00006 0.00004 0.00008 -0.00001 0.00005 -0.00004 -0.00001 0.00001 0.00005 0.00009 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00004 -0.00006 0.00001 0.00000 0.00000 -0.00000 0.00003 -0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00003 0.00004 -0.00001 -0.00013 -0.00005 0.00013 -0.00005 -0.00023 -0.00003 -0.00020 -0.00003 -0.00021 0.00002 -0.00004 0.00003 -0.00004 0.00004 -0.00003 -0.00006 -0.00003 -0.00007 -0.00003 -0.00007 -0.00003 0.00029 0.00049 0.00031 0.00051 0.00031 0.00051 -0.00013 -0.00014 0.00005 0.00004 0.00016 0.00010 -0.00001 -0.00007 0.00005 0.00001 -0.00002 -0.00003 0.00001 -0.00000 -0.00010 -0.00003 -0.00024 -0.00022 -0.00024 -0.00047 -0.00045 -0.00047 -0.00034 -0.00022 -0.00039 -0.00013 -0.00001 -0.00018 0.00010 0.00004 -0.00003 -0.00001 -0.00007 0.00005 -0.00006 0.00005 0.00002 0.00007 0.00001 0.00006 0.00005 -0.00004 0.00012 0.00003 -0.00032 -0.00033 -0.00035 -0.00039 -0.00040 -0.00043 -0.00001 0.00007 -0.00015 -0.00007 -0.00007 -0.00004 0.00008 0.00012 -0.00009 -0.00006 -0.00013 -0.00011 0.00003 0.00001 -0.00001 -0.00002 0.00007 0.00008 0.00004 0.00006 3.57916 2.74511 2.74132 3.24282 3.37786 2.74127 2.73568 3.38194 3.07261 2.57638 2.69035 2.71479 2.55315 2.57149 2.48414 2.79929 2.79604 2.56080 2.49227 2.66230 2.63077 2.56895 2.81045 2.72233 2.63890 2.61583 2.03949 2.06441 2.05984 2.06241 2.62528 2.04668 2.63049 2.04618 2.03792 2.05937 2.06083 2.05445 2.05712 2.06625 2.05832 2.11798 1.86474 1.89403 1.88161 1.90895 1.76309 2.13022 1.76386 1.93671 1.85149 1.92539 1.82074 2.08281 2.12770 1.88974 2.07950 2.25892 1.93066 1.76435 2.06496 2.02967 2.00756 1.78631 1.87971 2.27646 2.12688 1.86722 2.15220 2.26166 1.85640 2.09909 2.32762 2.19598 2.15535 1.93100 2.10338 2.12918 2.03601 2.01857 2.15746 2.10715 1.95280 1.90362 1.93716 1.88993 1.88105 1.89796 2.07416 2.10595 2.10308 2.05214 2.05873 2.17231 2.07521 2.12219 2.08578 1.90728 2.14827 2.22763 1.85727 1.94179 1.92162 1.91825 1.89884 1.92453 1.92641 1.93562 1.86924 1.92757 1.89516 1.90843 -0.84845 2.97936 3.13215 0.67678 1.13064 -1.32473 0.33415 -2.99648 2.67956 -0.65107 -1.62267 1.32988 2.90753 -0.03615 -1.13722 2.20229 0.89648 -2.04720 2.91186 -0.86973 0.49619 2.99778 -1.48547 1.01613 -2.57344 0.58619 -0.03403 3.12560 2.55574 -0.64954 0.03496 3.11286 -2.99521 -0.01662 2.97073 -0.17457 0.01366 -3.13164 2.97736 0.01504 -2.78040 1.41361 -0.72544 0.99335 -1.09583 3.04831 0.71007 -1.43194 2.77011 -3.05052 1.09066 -0.99048 -2.96686 -0.00741 -0.00398 3.14153 0.02003 -3.10961 -3.13773 0.01581 3.11982 -0.01755 -0.00154 -3.13891 3.07572 -0.02265 0.00320 -3.09518 1.28830 -2.90439 -0.81366 -1.93236 0.15814 2.24887 -3.09773 0.00184 0.02967 3.12924 -0.01799 3.12548 3.13938 -0.00034 3.13321 -0.01067 -0.01247 3.12683 0.00643 -3.13316 -3.13704 0.00657 -3.13553 0.00410 0.00837 -3.13519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001617 0.000275 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.855964e-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 1 2 2 2 2 3 3 3 3 4 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 19 19 20 20 20 21 21 22 23 24 25 25 25 26 26 26 17 5 6 9 18 7 8 10 12 22 14 15 11 24 18 25 26 18 24 16 19 17 20 17 21 22 27 28 29 30 23 31 23 32 33 34 35 36 37 38 39 1.894 1.4526 1.4506 1.716 1.7875 1.4506 1.4477 1.7897 1.626 1.3634 1.4237 1.4366 1.3511 1.3608 1.3146 1.4813 1.4796 1.3551 1.3189 1.4088 1.3922 1.3594 1.4872 1.4406 1.3965 1.3842 1.0793 1.0924 1.09 1.0914 1.3892 1.0831 1.392 1.0828 1.0784 1.0898 1.0906 1.0872 1.0886 1.0934 1.0892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 9 7 7 7 8 8 10 2 2 14 3 3 11 10 3 3 25 18 9 9 16 9 9 17 14 14 17 1 1 15 2 2 11 14 14 22 15 15 15 28 28 29 16 16 23 4 4 19 21 21 22 10 10 13 12 12 12 34 34 35 12 12 12 37 37 38 2 2 2 2 2 2 3 3 3 3 3 3 9 9 9 10 10 10 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 6 9 18 9 18 18 8 10 12 10 12 12 14 15 15 11 24 24 18 25 26 26 24 16 19 19 17 20 20 17 21 21 15 16 16 11 13 13 22 27 27 28 29 30 29 30 30 23 31 31 19 23 23 22 32 32 13 33 33 34 35 36 35 36 36 37 38 39 38 39 39 121.3521 106.8431 108.5189 107.8083 109.3745 101.017 122.0523 101.062 110.9658 106.084 110.3177 104.3176 119.3341 121.9039 108.2746 119.1434 129.4289 110.6197 101.0895 118.3103 116.2869 115.0249 102.3487 107.6991 130.4325 121.8605 106.9839 123.314 129.5818 106.3636 120.2688 133.363 125.8208 123.4917 110.6386 120.5121 121.9967 116.6543 115.6552 123.6133 120.7311 111.8856 109.0695 110.9916 108.2862 107.7748 108.746 118.8404 120.6614 120.4981 117.5799 117.955 124.465 118.9009 121.5934 119.5057 109.2787 123.0867 127.6343 106.4125 111.2564 110.101 109.9088 108.796 110.2666 110.3737 110.9006 107.1001 110.4487 108.5876 109.3374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 18 18 5 5 6 6 9 9 7 7 8 8 12 12 7 7 8 8 10 10 2 2 15 15 2 2 14 14 3 24 3 3 11 11 10 10 3 3 3 26 26 26 3 3 3 25 25 25 24 24 18 18 9 9 19 19 9 9 16 16 9 9 20 20 9 9 9 17 17 17 14 14 21 21 14 14 17 17 14 14 27 27 16 16 31 31 4 4 19 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 9 9 9 9 9 9 18 18 18 18 18 18 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 11 11 24 24 24 24 18 18 25 25 25 25 25 25 26 26 26 26 26 26 18 18 24 24 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 14 15 14 15 14 15 11 13 11 13 11 13 11 24 11 24 11 24 25 26 25 26 25 26 16 19 16 19 17 20 17 20 18 18 13 33 13 33 2 13 34 35 36 34 35 36 37 38 39 37 38 39 2 11 10 33 17 21 17 21 22 27 22 27 1 16 1 16 28 29 30 28 29 30 1 15 1 15 23 31 23 31 4 23 4 23 22 32 22 32 21 32 21 -48.6094 170.718 179.4608 38.7881 64.7829 -75.8898 19.1442 -171.6829 153.5261 -37.3011 -92.9744 76.1985 166.5931 -2.0695 -65.1537 126.1837 51.3685 -117.2941 166.8204 -49.8602 28.4116 171.7309 -85.1289 58.1904 -147.4398 33.5941 -1.9525 179.0814 146.4239 -37.2218 2.0036 178.3578 -171.6159 -0.9528 170.2111 -10.0005 0.782 -179.4296 170.5959 0.8638 -159.2913 81.007 -41.5506 56.9416 -62.7602 174.6822 40.7033 -82.0314 158.7378 -174.7747 62.4905 -56.7402 -169.9941 -0.4266 -0.2267 179.9972 1.1515 -178.1705 -179.7751 0.9029 178.7512 -1.0095 -0.0891 -179.8498 176.2232 -1.2959 0.1766 -177.3424 73.8323 -166.3904 -46.599 -110.6933 9.084 128.8753 -177.4861 0.1017 1.7085 179.2963 -1.0265 179.0787 179.8683 -0.0265 179.5249 -0.6079 -0.7069 179.1604 0.3667 -179.5174 -179.7384 0.3775 -179.6563 0.2303 0.4769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 720 A 692 A 692 1126 720 117 117 3554.0916789017 39 39 39 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 -0.0612520097 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.578253 0.000000 7.605529 5.380131 0.000000 6.956802 5.509632 5.758736 0.000000 6.629274 1.452649 5.591025 4.911934 0.000000 5.884258 1.450643 6.413903 6.918037 2.531277 0.000000 7.616126 6.238233 1.450625 6.825986 6.700431 7.113954 0.000000 8.866829 5.836580 1.447664 6.228040 5.779446 6.841038 2.535541 0.000000 4.098171 1.715991 5.806423 4.893550 2.549384 2.563515 6.525008 6.569245 0.000000 6.523931 3.783947 1.789663 5.722460 4.271932 4.685880 2.510668 2.595031 4.369299 0.000000 6.396800 2.703581 2.717227 4.960429 2.955924 3.814603 3.757461 3.172223 3.473043 1.351061 0.000000 7.193524 5.517485 1.625989 4.415949 5.555599 6.767953 2.536944 2.524723 5.564982 2.699256 3.110342 0.000000 5.398334 2.756541 3.931165 6.620137 3.892745 3.100373 4.238462 4.704766 3.356015 2.185440 2.272156 4.637117 0.000000 4.110728 2.713880 5.412965 3.594842 3.037292 3.878036 6.195553 6.246210 1.423673 4.334139 3.484395 4.794228 3.978173 0.000000 2.906741 2.759358 6.382144 5.900571 3.892907 3.047763 6.815035 7.336059 1.436583 4.903353 4.333663 6.218682 3.480952 2.318030 0.000000 2.945129 3.830682 5.823457 4.098838 4.402290 4.784477 6.334154 6.886419 2.287186 4.877237 4.360155 5.098342 4.437176 1.408838 2.303022 0.000000 1.894007 3.805168 6.391778 5.507011 4.758922 4.348251 6.712277 7.506224 2.247836 5.180177 4.780502 5.972030 4.140277 2.281159 1.359440 1.440584 0.000000 5.705322 1.787510 3.771620 5.608913 2.637204 2.649526 4.518338 4.340611 2.704101 2.058317 1.314564 4.223351 1.355115 3.217703 3.384815 4.056695 4.104646 0.000000 5.361970 3.278902 5.223191 2.349969 2.978332 4.638826 6.234390 5.852864 2.556513 4.472225 3.489078 4.368243 4.706333 1.392154 3.685960 2.448162 3.616288 3.681610 0.000000 3.437686 3.281906 7.279074 7.339054 4.579174 2.857125 7.593827 8.178229 2.573423 5.644767 5.163839 7.370698 3.772665 3.744360 1.487230 3.760562 2.576126 3.981537 5.064121 0.000000 3.490678 5.060258 6.059692 3.628000 5.423742 6.126351 6.522935 7.167004 3.611626 5.500609 5.114192 5.018524 5.491229 2.432743 3.676736 1.396451 2.605362 5.101029 2.847743 5.102101 0.000000 5.610717 4.617436 5.451567 1.363370 4.325746 5.975679 6.385941 6.160077 3.732405 5.102514 4.356892 4.240498 5.660014 2.350068 4.607128 2.735598 4.146324 4.763388 1.384224 6.070670 2.395164 0.000000 4.875704 5.381393 5.877354 2.361297 5.390472 6.634485 6.544579 6.818981 4.177648 5.599602 5.109269 4.591615 6.032085 2.776796 4.647282 2.398256 3.803180 5.399313 2.456527 6.128199 1.389231 1.391996 0.000000 5.952247 3.805693 2.854482 6.648776 4.698697 4.357831 2.956161 3.754855 4.308950 1.360777 2.229793 3.800645 1.318852 4.576134 4.472112 4.912314 4.832254 2.083297 5.092021 4.936340 5.707918 5.813611 6.119293 0.000000 7.809458 5.489230 2.668840 3.494475 5.142718 6.856559 3.883853 2.906004 5.614045 3.464479 3.322551 1.481321 5.318142 4.727502 6.543016 5.300118 6.376444 4.542143 3.901864 7.779056 5.175581 3.713572 4.415266 4.731429 0.000000 5.963818 5.450243 2.638936 4.201336 5.720469 6.672626 3.019865 3.862336 5.065391 3.124267 3.515549 1.479605 4.531448 4.166836 5.469731 4.090302 4.956608 4.294378 4.004591 6.695873 3.843309 3.699116 3.633045 3.834274 2.497566 0.000000 6.286809 3.102323 5.296266 2.582294 2.345097 4.479907 6.470759 5.665642 2.918849 4.534514 3.360588 4.582330 4.868764 2.183206 4.258263 3.444031 4.462322 3.651853 1.079253 5.490304 3.926375 2.146553 3.424056 5.287455 3.872168 4.555902 0.000000 4.073550 3.202056 6.867214 7.754281 4.621034 2.573988 7.100410 7.719624 2.998672 5.164470 4.827792 7.194085 3.094753 4.218170 2.148609 4.346901 3.239935 3.564491 5.468383 1.092442 5.685766 6.528144 6.659900 4.293087 7.711153 6.646169 5.803660 0.000000 2.912532 4.343902 7.954986 7.964319 5.626536 3.930176 8.123009 8.960344 3.440350 6.392249 6.047259 7.999537 4.528920 4.410751 2.111702 4.095543 2.714611 4.906163 5.785967 1.090022 5.311229 6.642986 6.488131 5.583866 8.507205 7.171556 6.336153 1.768850 0.000000 4.262359 3.323220 7.966659 7.626146 4.454663 2.636389 8.409971 8.741463 2.812913 6.289445 5.628007 8.049285 4.432629 4.104195 2.136791 4.345306 3.317810 4.428197 5.316466 1.091380 5.701659 6.423781 6.623337 5.682174 8.299255 7.471550 5.595944 1.764223 1.773101 0.000000 3.182861 5.959442 6.681936 4.509241 6.441020 6.919101 6.949896 7.887942 4.446029 6.202813 5.980946 5.642185 6.123186 3.418354 4.211715 2.160013 2.940179 5.920197 3.930776 5.515295 1.083054 3.383940 2.151786 6.278958 5.958240 4.313422 5.009354 6.124026 5.517361 6.192708 0.000000 5.572432 6.439745 6.373576 2.577744 6.382877 7.711051 6.979578 7.301564 5.260120 6.352325 5.964822 4.936564 6.973526 3.858693 5.680891 3.394222 4.741491 6.371483 3.417310 7.151864 2.162987 2.143537 1.082792 6.935035 4.720497 3.966780 4.287622 7.688869 7.446606 7.666708 2.506184 0.000000 6.240220 4.821658 3.129138 7.468780 5.771093 5.242042 2.705911 4.100455 5.214396 2.148704 3.253058 4.212991 2.153902 5.455528 5.167834 5.591644 5.405784 3.143690 6.023923 5.514395 6.291007 6.627224 6.778911 1.078419 5.355125 4.174778 6.295203 4.800047 6.013329 6.347748 6.719783 7.519900 0.000000 8.022331 6.261611 3.535105 3.129762 5.875604 7.669606 4.557119 3.848881 6.154683 4.427445 4.296027 2.072236 6.199545 5.077967 7.042243 5.488259 6.696389 5.443371 4.148392 8.371464 5.086592 3.587962 4.134160 5.622239 1.089772 2.682178 4.241822 8.408636 9.031016 8.904486 5.786531 4.195417 6.189668 0.000000 7.303212 4.578218 3.104555 2.888598 4.124204 5.985663 4.402991 3.360653 4.717044 3.311594 2.762510 2.134236 4.856603 3.859144 5.772889 4.631282 5.719236 3.888323 2.944580 7.017182 4.676548 2.995466 3.938190 4.533849 1.090553 2.801072 2.801682 7.014082 7.801620 7.445728 5.584882 4.433160 5.328944 1.785022 0.000000 8.798303 5.983566 2.792910 4.278241 5.511302 7.297219 4.080786 2.469544 6.362313 3.791856 3.687148 2.117356 5.785872 5.601366 7.361511 6.292229 7.317738 4.987288 4.730281 8.518446 6.241058 4.655436 5.460182 5.134829 1.087170 3.423482 4.498463 8.366034 9.306355 8.990407 7.041407 5.745807 5.730407 1.770030 1.786788 0.000000 5.864916 5.922183 2.749660 5.243220 6.401379 7.002060 2.569110 4.132693 5.527453 3.256719 3.979583 2.120308 4.514486 4.788083 5.689320 4.512393 5.130022 4.601597 4.871862 6.784337 4.314285 4.634449 4.376234 3.658968 3.427443 1.088576 5.474368 6.642201 7.153243 7.663205 4.581538 4.682523 3.719969 3.647628 3.802482 4.224247 0.000000 5.123312 4.523483 3.076162 3.754225 4.862065 5.756031 3.611193 4.263291 3.996188 2.926586 3.001639 2.130521 3.913523 3.089306 4.422888 3.052886 3.942846 3.571879 3.080976 5.701680 3.007973 2.969828 2.962144 3.515969 2.794634 1.093422 3.733185 5.734493 6.207575 6.441538 3.630257 3.556981 4.051963 3.092144 2.656810 3.793684 1.792277 0.000000 6.302768 6.224643 3.519690 3.875766 6.366896 7.507136 3.880860 4.596028 5.670678 4.177798 4.441804 2.079278 5.561956 4.573173 6.088293 4.369092 5.406456 5.243706 4.236604 7.406315 3.770308 3.568115 3.311861 4.918870 2.690842 1.089220 4.849454 7.474410 7.825572 8.159886 4.136394 3.352685 5.240852 2.414509 3.102484 3.654311 1.768414 1.780648 0.000000 C13H13BrFN5O4S2 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 0 453.2026031999999 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;1;4;9;10;11;12;13;5;6;7;8;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nBr0S0S0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8745,.8002,-1.6794;.4253,-2.1334,1.5786;-3.6658,-.1034,-1.2653;-.9995,3.0605,2.7401;-.2446,-1.7924,2.8216;1.1428,-3.385,1.4266;-3.6171,-.099,-2.7151;-4.8018,-.6267,-.5363;1.5194,-.8564,1.2369;-2.2898,-1.1804,-.8787;-1.8282,-1.2286,.3901;-3.2264,1.342,-.664;-.4544,-2.3579,-1.0241;1.0621,.4903,1.3027;2.4916,-.951,.1835;1.7715,1.2312,.3369;2.6443,.2987,-.3294;-.7413,-1.952,.2365;.117,1.0832,2.1353;3.213,-2.2076,-.1519;1.553,2.6039,.2027;-.0752,2.4416,1.9518;.6119,3.2158,1.0211;-1.4547,-1.8509,-1.7183;-3.4969,1.6198,.7656;-1.9639,1.9117,-1.1844;-.4406,.5437,2.8855;2.5673,-2.9227,-.6668;4.0528,-1.9725,-.8057;3.5945,-2.6917,.7488;2.1055,3.1823,-.5275;.4013,4.2755,.9495;-1.6271,-1.9315,-2.7797;-3.4879,2.704,.8757;-2.7344,1.1752,1.406;-4.4815,1.2482,1.0387;-1.8854,1.7425,-2.2568;-1.1007,1.4852,-.6661;-1.9987,2.9853,-1.0039; 0.2064982 0.1179701 0.1095140 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= 692 RedAO= T EigKep= 1.60D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 7.04D-07 NBFU= 689 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= 698 698 698 698 698 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -4548.50159819705 -4548.50159820 1 4.539898873813e+03 -1.790343738572e+04 5.261005300465e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414527521 LenY= 1414008401 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12064 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 6.69D-14 1.00D-09 XBig12= 3.31D+02 8.98D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 6.69D-14 1.00D-09 XBig12= 6.18D+01 1.25D+00. 117 vectors produced by pass 2 Test12= 6.69D-14 1.00D-09 XBig12= 6.46D-01 5.83D-02. 117 vectors produced by pass 3 Test12= 6.69D-14 1.00D-09 XBig12= 5.75D-03 6.64D-03. 117 vectors produced by pass 4 Test12= 6.69D-14 1.00D-09 XBig12= 2.41D-05 4.27D-04. 112 vectors produced by pass 5 Test12= 6.69D-14 1.00D-09 XBig12= 5.55D-08 1.57D-05. 62 vectors produced by pass 6 Test12= 6.69D-14 1.00D-09 XBig12= 9.19D-11 7.58D-07. 8 vectors produced by pass 7 Test12= 6.69D-14 1.00D-09 XBig12= 1.40D-13 3.42D-08. 3 vectors produced by pass 8 Test12= 6.69D-14 1.00D-09 XBig12= 2.36D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 770 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 344.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.793 -30.410 382.831 -40.724 0.344 311.369 383.697 -37.771 447.716 -65.008 -6.139 386.108 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT108128.600S Wed Oct 9 00:24:20 2024 -482.84693 -89.12619 -89.11302 -62.49960 -56.32003 -56.31605 -56.31596 -24.70068 -19.16787 -19.16655 -19.16136 -19.16106 -14.44499 -14.40637 -14.39493 -14.39010 -14.35731 -10.28916 -10.28374 -10.27294 -10.24720 -10.24555 -10.23908 -10.21616 -10.21154 -10.20708 -10.19968 -10.19912 -10.19292 -10.17746 -8.70929 -8.18549 -8.17379 -6.54089 -6.52763 -6.52743 -6.14903 -6.14752 -6.14683 -6.13682 -6.13606 -6.13496 -2.65180 -2.64796 -2.64782 -2.63729 -2.63728 -1.23711 -1.18420 -1.16998 -1.12752 -1.06627 -1.05905 -1.01360 -0.97965 -0.94948 -0.88838 -0.88117 -0.85514 -0.79324 -0.78548 -0.77603 -0.75712 -0.74055 -0.72882 -0.70821 -0.68860 -0.66175 -0.63337 -0.62703 -0.61681 -0.59446 -0.58356 -0.56851 -0.55529 -0.54197 -0.53047 -0.52286 -0.52042 -0.51357 -0.50639 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0.83437 0.84671 0.85032 0.85337 0.85488 0.86727 0.87201 0.87940 0.88680 0.90001 0.90370 0.90597 0.91569 0.92002 0.92930 0.93019 0.93830 0.95057 0.95571 0.96228 0.97540 0.97967 0.98315 0.99446 0.99733 0.99998 1.00652 1.01128 1.02057 1.02365 1.03311 1.04038 1.04593 1.05460 1.06243 1.06470 1.07223 1.07465 1.08594 1.09074 1.09844 1.10092 1.11262 1.11945 1.12538 1.13253 1.13518 1.14967 1.15669 1.16403 1.16757 1.17277 1.18019 1.18387 1.19082 1.19832 1.20518 1.21789 1.22062 1.22973 1.23696 1.24414 1.25677 1.26162 1.27697 1.28146 1.28982 1.29867 1.31122 1.33155 1.34415 1.35605 1.36803 1.38038 1.39795 1.40693 1.41232 1.42952 1.44010 1.44954 1.45318 1.46421 1.47576 1.48299 1.48633 1.49805 1.51388 1.51871 1.53141 1.54267 1.54878 1.55506 1.56040 1.56744 1.57104 1.58352 1.58815 1.59328 1.60304 1.60908 1.62383 1.62572 1.63337 1.64012 1.64257 1.65313 1.66225 1.67434 1.68193 1.69145 1.70003 1.70601 1.71483 1.72514 1.73679 1.74272 1.75341 1.75513 1.76345 1.77772 1.79486 1.80204 1.80982 1.81153 1.81934 1.83734 1.84662 1.85289 1.85907 1.87432 1.89189 1.89586 1.90085 1.91331 1.91671 1.93438 1.94042 1.96791 1.97580 1.98800 1.99764 2.00059 2.01349 2.01825 2.03636 2.03825 2.04788 2.05268 2.06359 2.08747 2.09019 2.10998 2.11830 2.12471 2.14122 2.16177 2.16378 2.17945 2.18628 2.20516 2.20914 2.22518 2.23134 2.24908 2.26351 2.27509 2.29525 2.30910 2.33762 2.34135 2.37255 2.37824 2.40144 2.42116 2.42546 2.43955 2.44317 2.44438 2.44678 2.46460 2.47087 2.49375 2.50859 2.52305 2.54635 2.55074 2.56182 2.56677 2.57584 2.58190 2.60122 2.60695 2.60994 2.62325 2.64096 2.64262 2.65449 2.66001 2.66609 2.67744 2.68494 2.70792 2.71727 2.73117 2.73333 2.75151 2.76925 2.77784 2.78263 2.78809 2.79379 2.79703 2.80413 2.80602 2.81224 2.81388 2.82048 2.82598 2.83085 2.84459 2.84769 2.85382 2.85984 2.86963 2.87623 2.88404 2.89123 2.89931 2.91672 2.93567 2.93923 2.94610 2.95615 2.97427 2.98772 2.99408 3.00787 3.02386 3.02906 3.03055 3.05409 3.08126 3.08759 3.09910 3.11319 3.12039 3.13130 3.15762 3.17922 3.20114 3.25061 3.28432 3.34566 3.35606 3.40258 3.43502 3.45530 3.45992 3.48128 3.50331 3.53772 3.55264 3.57091 3.58479 3.60150 3.60416 3.62221 3.67435 3.68510 3.73522 3.76828 3.78008 3.78785 3.79278 3.80098 3.82180 3.84958 3.86227 3.88757 3.89030 3.95179 3.96701 3.97474 4.01374 4.03351 4.04099 4.04895 4.11249 4.14390 4.14680 4.17871 4.21013 4.24048 4.36588 4.41227 4.44061 4.45949 4.46822 4.51959 4.60351 4.65066 4.76506 4.82409 4.86830 4.87160 5.01654 5.03041 5.03862 5.05562 5.06212 5.06743 5.08650 5.09547 5.13061 5.14248 5.17533 5.30248 5.32929 5.39907 6.37095 6.45980 6.74482 6.78538 7.57962 7.68939 7.79464 8.16688 8.21486 17.32877 17.33800 17.40723 17.43422 17.54290 17.58689 23.55108 23.74211 23.83443 23.91297 23.93878 23.94598 23.95254 23.96867 23.97869 24.05159 24.09380 24.11429 24.17429 35.41887 35.43721 35.51471 35.53250 35.66682 48.03222 49.84725 49.87020 49.88765 49.90746 66.82289 189.27569 189.33978 289.77660 289.88454 290.012331020 .84951 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 Br S S F O O O O N 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 -0.086265 0.606694 0.805981 -0.160582 -0.145476 -0.107218 -0.262308 -0.233052 0.102971 -0.225920 0.043097 -0.214650 0.118298 0.084689 0.139719 0.636164 -0.028843 -0.955619 -0.482775 -0.487819 -0.414434 -0.337972 -0.205812 0.137295 -0.430839 -0.470423 0.197938 0.198625 0.170506 0.204157 0.170614 0.178877 0.227733 0.188749 0.210934 0.199268 0.209050 0.220332 0.198316 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br S S F O O O O N N N N N C C C C C C C C C C C C C -0.086265 0.606694 0.805981 -0.160582 -0.145476 -0.107218 -0.262308 -0.233052 0.102971 -0.225920 0.043097 -0.214650 0.118298 0.084689 0.139719 0.636164 -0.028843 -0.955619 -0.284837 0.085469 -0.243820 -0.337972 -0.026934 0.365027 0.168112 0.157275 0.00000 6.89709537e-01 2.51889457e+00 -1.42895837e+00 3.37792601e+02 -3.04098139e+01 3.82830878e+02 -4.07237799e+01 3.44376457e-01 3.11368815e+02 -3.3371 0.0072 0.0086 0.0090 7.9611 14.1028 21.4508 32.7878 52.0563 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4251 32.4756 52.0141 65.0116 71.4095 82.4036 98.8747 100.3252 124.6826 131.2900 133.8860 159.8262 176.4450 210.1598 218.0230 230.9055 235.0165 240.7683 249.5821 263.5296 275.0435 282.1217 284.1505 305.8559 334.5505 345.4755 353.5462 367.0569 377.6594 388.7778 410.7073 443.4390 445.4037 448.2510 469.0688 491.9430 514.0774 536.7386 544.4445 585.8756 591.1564 620.7793 633.5556 644.4266 646.5960 698.6293 704.7864 734.9835 753.0665 818.2975 830.8057 886.0907 902.4354 926.3722 942.4022 964.2205 976.7966 982.2016 1015.7117 1018.1933 1059.0538 1060.4307 1069.0280 1101.6258 1114.7475 1124.6552 1126.0768 1127.1058 1152.0390 1171.3821 1203.9129 1216.6180 1231.7746 1246.4916 1256.0697 1282.6540 1284.7638 1315.3034 1322.1969 1324.1837 1348.3923 1379.4601 1398.1215 1421.8790 1450.6554 1451.0503 1468.4440 1475.2060 1475.9629 1479.0998 1489.0210 1495.6092 1496.2338 1500.4516 1508.8758 1614.9758 1630.0989 1647.2256 3047.9831 3051.4639 3064.9758 3107.6073 3132.9718 3133.8284 3142.5857 3158.4332 3170.0580 3192.6546 3206.9647 3241.1543 3271.5215 9.9878 6.5244 5.4625 6.0562 5.5134 4.5918 5.8353 9.2045 4.5433 4.2975 10.7831 8.0503 6.0667 1.2665 1.9380 3.1501 3.0227 5.7815 3.4458 1.6674 4.9979 5.0168 4.4945 3.7120 9.5978 5.9883 6.3986 4.8894 8.2924 4.2049 8.0296 7.8299 5.9539 3.4903 6.9018 5.7647 6.9695 16.2630 11.7379 7.2701 10.1261 3.6585 4.7773 6.0985 5.0870 6.5465 6.4342 11.3992 4.3858 9.1219 1.5249 1.4667 1.3968 5.4359 3.2487 1.3279 4.3702 5.2279 4.2317 5.4060 1.8455 1.4742 3.0321 3.2983 6.9309 2.2244 2.0552 1.7040 1.8847 1.3499 2.6999 3.1114 3.2821 8.9061 6.6505 1.7262 1.9084 5.2878 12.9435 15.3360 4.8910 6.6378 5.6341 1.2559 1.6977 1.7207 1.0613 1.0902 1.1232 1.0707 1.0459 5.8517 1.0480 3.5149 1.0567 7.6634 7.9949 7.5073 1.0370 1.0344 1.0324 1.1005 1.1023 1.1027 1.1062 1.1053 1.1046 1.0895 1.0960 1.0936 1.1010 0.0027 0.0041 0.0087 0.0151 0.0166 0.0184 0.0336 0.0546 0.0416 0.0436 0.1139 0.1212 0.1113 0.0330 0.0543 0.0990 0.0984 0.1975 0.1265 0.0682 0.2228 0.2353 0.2138 0.2046 0.6329 0.4211 0.4712 0.3881 0.6968 0.3745 0.7980 0.9071 0.6959 0.4132 0.8947 0.8220 1.0852 2.7604 2.0500 1.4703 2.0850 0.8307 1.1298 1.4922 1.2531 1.8826 1.8830 3.6281 1.4654 3.5988 0.6201 0.6785 0.6702 2.7485 1.6999 0.7274 2.4568 2.9715 2.5722 3.3021 1.2195 0.9767 2.0416 2.3583 5.0745 1.6577 1.5355 1.2754 1.4738 1.0913 2.3056 2.7134 2.9340 8.1530 6.1820 1.6732 1.8560 5.3899 13.3320 15.8437 5.2394 7.4420 6.4888 1.4960 2.1049 2.1346 1.3483 1.3978 1.4417 1.3801 1.3663 7.7120 1.3823 4.6624 1.4174 11.7761 12.5167 12.0016 5.6759 5.6750 5.7140 6.2615 6.3745 6.3806 6.4367 6.4964 6.5404 6.5431 6.6414 6.7685 6.9428 0.4332 1.3206 5.3800 4.4846 2.7489 2.2560 1.9091 0.5869 0.8217 1.0191 1.5600 0.8850 7.8651 0.8924 1.4998 3.7356 4.0774 3.0871 1.6673 2.3296 0.9578 1.4535 2.4403 2.5320 6.1724 3.5810 3.4986 3.7535 0.5426 9.0336 31.0828 18.5168 6.2232 11.8588 20.8880 44.3443 19.3341 464.1857 259.0781 106.2603 151.8699 8.6411 31.8154 71.4996 16.8134 157.3655 30.3302 14.9664 2.4893 21.2343 50.7800 60.7883 13.8516 7.6697 130.5044 0.8004 77.7625 78.2215 49.2784 128.9814 38.4205 4.8276 108.3539 262.2426 441.9368 209.9733 212.0345 101.5569 78.0562 2.5915 23.1770 9.8673 37.0698 71.2974 67.5283 69.9083 26.8663 45.1954 320.8404 359.1312 156.3717 12.1328 40.7886 3.2068 21.8786 33.9909 12.6776 12.4290 0.6497 7.9159 36.3143 35.5420 29.4910 158.5170 36.5913 14.6657 94.8137 30.4327 10.0215 15.4703 19.0456 5.5095 7.0881 7.6264 8.6431 1.6210 2.2581 1.2827 0.5718 16.8001 24.3276 0.18 -0.02 0.08 -0.00 0.01 -0.06 -0.12 -0.03 0.08 -0.04 0.01 -0.18 0.01 0.00 -0.05 -0.02 0.00 -0.08 -0.17 0.02 0.08 -0.07 -0.11 0.10 0.01 -0.00 -0.05 -0.06 0.03 0.01 -0.04 -0.00 0.00 -0.19 -0.02 0.10 -0.01 0.12 -0.06 0.01 -0.00 -0.07 0.06 -0.01 0.00 0.06 -0.01 -0.05 0.09 -0.01 0.01 -0.01 0.05 -0.04 -0.02 0.01 -0.12 0.08 -0.01 0.05 0.06 -0.01 -0.07 -0.01 0.01 -0.14 0.03 -0.00 -0.11 -0.04 0.11 -0.03 -0.14 -0.07 0.12 -0.25 0.08 0.06 -0.05 0.01 -0.14 0.11 -0.01 0.01 0.12 -0.02 0.10 0.03 -0.01 0.07 0.10 -0.01 -0.05 0.03 -0.00 -0.13 -0.05 0.15 -0.03 -0.23 -0.08 0.15 -0.07 -0.02 0.07 -0.10 -0.17 0.16 -0.28 0.11 0.05 -0.20 0.14 0.02 -0.32 0.08 0.08 0.08 0.08 0.06 -0.00 -0.01 -0.04 -0.04 -0.01 0.03 -0.01 -0.01 -0.01 0.04 -0.01 -0.01 0.01 -0.00 -0.05 -0.09 -0.10 0.03 -0.06 0.12 0.10 -0.03 0.00 -0.08 -0.10 -0.07 0.04 -0.01 0.02 0.02 0.08 -0.00 -0.06 -0.17 -0.18 0.03 -0.01 0.00 -0.04 -0.02 0.02 -0.06 0.02 0.03 0.00 0.02 0.04 -0.01 -0.06 -0.05 0.01 -0.02 -0.01 -0.04 -0.04 0.02 -0.11 0.04 0.03 0.04 -0.00 -0.00 -0.01 0.03 0.02 0.03 -0.19 -0.19 0.05 0.08 0.12 -0.09 0.14 -0.16 -0.08 -0.05 -0.02 -0.07 -0.07 0.03 -0.10 -0.06 0.02 -0.13 -0.02 -0.00 -0.13 0.06 0.05 0.06 0.04 0.02 0.06 -0.26 -0.28 0.07 0.22 0.12 -0.15 -0.00 0.06 -0.03 0.02 0.27 -0.09 0.15 -0.25 -0.07 0.09 -0.19 -0.03 0.23 -0.14 -0.18 -0.02 -0.01 0.00 0.02 -0.03 -0.01 -0.01 0.02 0.05 -0.08 -0.08 -0.02 0.02 -0.08 0.00 0.01 -0.03 -0.06 -0.12 -0.09 0.04 0.04 0.08 0.18 0.04 -0.02 0.04 0.01 0.04 0.02 -0.01 -0.03 0.03 0.03 0.07 -0.10 0.09 0.17 -0.04 -0.00 -0.04 0.02 0.05 -0.01 0.05 -0.03 -0.03 -0.00 -0.00 -0.02 0.02 0.03 0.04 -0.01 -0.02 -0.05 0.01 0.11 0.01 0.10 -0.08 -0.04 -0.03 -0.06 -0.06 -0.01 -0.10 -0.06 -0.04 0.07 0.17 -0.02 0.07 0.18 -0.11 0.05 -0.03 -0.17 0.00 -0.06 0.02 0.17 -0.01 0.06 0.15 0.04 0.16 0.07 0.03 0.13 -0.11 -0.04 -0.05 -0.14 -0.07 -0.06 0.10 0.25 -0.03 0.25 0.18 -0.17 -0.01 0.09 -0.08 0.01 0.36 -0.11 0.03 -0.14 -0.15 0.04 -0.00 -0.14 0.09 -0.01 -0.28 0.01 -0.00 0.01 -0.05 0.03 -0.01 -0.04 -0.06 0.01 0.08 0.09 0.04 -0.10 0.07 -0.04 -0.04 0.03 0.06 -0.09 -0.03 0.01 -0.03 -0.01 0.04 -0.05 0.02 -0.02 -0.07 -0.11 -0.04 -0.13 -0.19 -0.02 0.07 -0.09 0.02 0.13 0.20 -0.09 -0.02 0.03 -0.01 -0.05 0.01 -0.02 0.01 0.03 0.01 -0.01 0.01 -0.00 -0.01 -0.00 -0.05 0.00 0.06 0.00 -0.10 -0.01 -0.05 0.06 0.04 0.02 0.05 0.07 0.02 0.08 0.06 0.03 0.10 0.14 -0.08 0.12 -0.11 0.04 0.14 -0.22 0.05 -0.01 0.07 -0.00 -0.14 0.01 -0.03 -0.12 -0.03 -0.08 -0.08 -0.02 -0.07 0.08 0.03 0.03 0.11 0.06 0.05 0.18 0.26 -0.10 0.23 -0.11 0.07 0.09 -0.20 0.01 0.09 -0.02 0.04 0.14 -0.21 0.05 0.09 -0.31 0.06 0.25 -0.21 0.06 0.00 -0.00 0.01 -0.01 0.02 -0.00 -0.05 -0.07 -0.03 0.17 0.03 0.18 -0.02 0.03 -0.01 -0.03 0.01 0.00 -0.11 -0.14 -0.04 0.01 -0.10 0.04 0.02 0.00 0.02 0.02 0.02 -0.03 0.02 0.05 -0.04 -0.11 -0.01 -0.12 0.00 0.00 -0.01 0.05 0.01 0.05 -0.00 -0.00 -0.00 0.04 0.01 0.04 0.01 0.00 0.01 0.01 0.04 -0.02 0.09 0.02 0.09 -0.05 -0.01 -0.04 0.06 0.01 0.07 0.11 0.02 0.12 0.09 0.02 0.10 0.00 -0.01 -0.02 -0.06 0.05 -0.12 -0.18 0.08 -0.19 0.11 0.02 0.10 -0.08 0.01 -0.04 -0.06 -0.03 -0.06 -0.03 -0.04 -0.06 0.05 0.02 0.06 0.11 0.03 0.12 -0.01 -0.04 -0.02 -0.20 0.06 -0.20 0.05 0.20 -0.15 0.01 -0.06 -0.03 -0.13 -0.10 -0.16 -0.13 0.29 -0.09 -0.34 0.11 -0.38 -0.01 -0.02 -0.00 -0.01 0.02 -0.06 -0.03 0.00 -0.01 0.10 0.06 0.10 -0.07 -0.01 -0.08 -0.01 0.02 -0.07 -0.07 0.04 -0.01 -0.03 0.00 0.00 0.02 0.03 0.05 -0.03 -0.02 -0.05 0.04 0.06 -0.08 0.02 -0.03 0.03 -0.06 -0.08 -0.07 -0.01 0.02 0.01 0.06 0.03 0.09 -0.05 0.00 -0.03 -0.01 0.00 0.01 0.02 0.03 -0.08 0.04 0.03 0.05 0.20 0.07 0.25 -0.07 -0.01 -0.07 0.03 0.03 0.03 -0.03 0.01 -0.03 -0.09 -0.10 -0.05 0.06 -0.06 0.05 0.05 -0.07 0.04 0.09 0.04 0.09 0.34 -0.01 0.19 0.29 0.10 0.37 0.10 0.14 0.34 -0.11 -0.02 -0.11 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1.740 1.638 21 0.677 1.719 1.564 22 0.681 1.707 1.521 23 0.683 1.703 1.509 24 0.696 1.663 1.385 25 0.716 1.607 1.238 26 0.724 1.584 1.187 27 0.730 1.568 1.150 28 0.740 1.540 1.092 29 0.748 1.518 1.049 30 0.757 1.494 1.005 31 0.775 1.447 0.924 32 0.803 1.375 0.816 33 0.805 1.371 0.810 34 0.807 1.365 0.801 35 0.826 1.319 0.740 36 0.848 1.268 0.679 37 0.869 1.219 0.624 38 0.892 1.169 0.572 39 0.900 1.152 0.556 40 0.943 1.062 0.475 41 0.949 1.051 0.465 42 0.981 0.988 0.415 0.416405e-99 -99.380484 -228.832021 0.140171e+26 25.146659 57.902321 0.211688e+10 9.325696 21.473208 0.100000e+01 0.000000 0.000000 0.394071e+09 8.595574 19.792040 0.168031e+08 7.225389 16.637073 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7531 6.4024 -3.6320 7.5667 -194.1099 -177.4777 -191.5051 -7.1108 -5.2830 6.1584 -6.4123 10.2199 -3.8076 -7.1108 -5.2830 6.1584 189.1726 114.1922 -74.1198 7.7001 30.8357 22.1453 46.1015 7.4616 -61.3468 -6.3001 -7395.3951 -3538.7216 -2553.3983 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -4548.5015982 3.936E-9 6.651E-6 0.2707302 0.2951654 -4548.2064328 -4548.2054886 -4548.2855385 -2.7068414,0.8578001,1.8490413,-3.8067347,-7.1989655,6.0432601 C01 [X(C13H13Br1F1N5O4S2)] 0.517816 2.9311293 0.0529021 -0.3433111 -0.2140759 0.1595367 -0.2348277 -0.2699442 0.0916318 0.1882308 0.128266 -0.1116822 2.8007061 0.1658124 0.1439913 0.049885 3.9324484 0.2118752 0.2520353 -0.2376012 2.5397054 3.689131 -0.3141387 0.2595116 -0.5001403 3.0360712 0.1785058 0.1912502 0.2222538 3.0217312 -1.173947 0.2425991 0.9032829 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AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;1;4;9;10;11;12;13;5;6;7;8;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nBr0S0S0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.697,1.7098,-.5915;.3433,-2.6365,.3981;-3.7031,.2829,-1.6142;-1.7444,1.2343,3.7169;-.46,-2.9861,1.5569;1.2065,-3.6101,-.2434;-3.5369,.9981,-2.8653;-4.8292,-.595,-1.3749;1.3118,-1.2943,.8511;-2.2514,-.7637,-1.6214;-1.8926,-1.3989,-.4843;-3.479,1.2727,-.3439;-.29,-1.611,-2.0809;.7027,-.1808,1.4961;2.3713,-.8054,.0132;1.4012,.9773,1.1017;2.4245,.542,.1858;-.7227,-1.8904,-.8275;-.3678,-.1265,2.3845;3.2538,-1.6935,-.7895;1.042,2.2252,1.6154;-.6953,1.1345,2.852;-.0254,2.3032,2.5011;-1.2806,-.8885,-2.5668;-3.8949,.8001,.997;-2.2499,2.0963,-.3638;-.9209,-.9952,2.7073;2.7366,-2.1018,-1.6608;4.1127,-1.1205,-1.139;3.6122,-2.5329,-.1912;1.5842,3.1176,1.328;-.3467,3.2484,2.9203;-1.3556,-.4499,-3.5491;-4.0164,1.6906,1.6133;-3.1423,.1444,1.4361;-4.8506,.286,.9321;-2.0655,2.4777,-1.3666;-1.3897,1.5219,-.0094;-2.4193,2.9407,.3031; Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H13BrFN5O4S2)] 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 0 453.2026031999999 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;1;4;9;10;11;12;13;5;6;7;8;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nBr0S0S0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.697,1.7098,-.5915;.3433,-2.6365,.3981;-3.7031,.2828,-1.6142;-1.7444,1.2343,3.7169;-.46,-2.9861,1.5569;1.2065,-3.6101,-.2434;-3.5369,.9981,-2.8653;-4.8292,-.595,-1.3749;1.3118,-1.2943,.8511;-2.2514,-.7637,-1.6214;-1.8926,-1.3989,-.4843;-3.479,1.2727,-.3439;-.29,-1.611,-2.0809;.7027,-.1808,1.4961;2.3713,-.8054,.0132;1.4012,.9773,1.1017;2.4245,.542,.1858;-.7227,-1.8904,-.8275;-.3678,-.1265,2.3845;3.2538,-1.6935,-.7895;1.042,2.2252,1.6154;-.6953,1.1345,2.852;-.0254,2.3032,2.5011;-1.2806,-.8885,-2.5668;-3.8949,.8001,.997;-2.2499,2.0963,-.3638;-.9209,-.9952,2.7073;2.7366,-2.1018,-1.6608;4.1127,-1.1205,-1.139;3.6122,-2.5329,-.1912;1.5842,3.1176,1.328;-.3467,3.2484,2.9203;-1.3556,-.4499,-3.5491;-4.0164,1.6906,1.6133;-3.1423,.1444,1.4361;-4.8506,.286,.9321;-2.0655,2.4777,-1.3666;-1.3897,1.5219,-.0094;-2.4193,2.9407,.3031; oldchk=opt-b3lyp-pople.chk #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 amisulbrom CONF54 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 79 32 32 19 16 16 16 16 14 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 78.9183361 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 1 0 0 0 0 2 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 24.5000000 13.6000000 13.6000000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 720 A 692 A 692 1126 720 117 117 3554.0916789017 39 39 39 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 -0.0612520097 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.578253 0.000000 7.605529 5.380131 0.000000 6.956802 5.509632 5.758736 0.000000 6.629274 1.452649 5.591025 4.911934 0.000000 5.884258 1.450643 6.413903 6.918037 2.531277 0.000000 7.616126 6.238233 1.450625 6.825986 6.700431 7.113954 0.000000 8.866829 5.836580 1.447664 6.228040 5.779446 6.841038 2.535541 0.000000 4.098171 1.715991 5.806423 4.893550 2.549384 2.563515 6.525008 6.569245 0.000000 6.523931 3.783947 1.789663 5.722460 4.271932 4.685880 2.510668 2.595031 4.369299 0.000000 6.396800 2.703581 2.717227 4.960429 2.955924 3.814603 3.757461 3.172223 3.473043 1.351061 0.000000 7.193524 5.517485 1.625989 4.415949 5.555599 6.767953 2.536944 2.524723 5.564982 2.699256 3.110342 0.000000 5.398334 2.756541 3.931165 6.620137 3.892745 3.100373 4.238462 4.704766 3.356015 2.185440 2.272156 4.637117 0.000000 4.110728 2.713880 5.412965 3.594842 3.037292 3.878036 6.195553 6.246210 1.423673 4.334139 3.484395 4.794228 3.978173 0.000000 2.906741 2.759358 6.382144 5.900571 3.892907 3.047763 6.815035 7.336059 1.436583 4.903353 4.333663 6.218682 3.480952 2.318030 0.000000 2.945129 3.830682 5.823457 4.098838 4.402290 4.784477 6.334154 6.886419 2.287186 4.877237 4.360155 5.098342 4.437176 1.408838 2.303022 0.000000 1.894007 3.805168 6.391778 5.507011 4.758922 4.348251 6.712277 7.506224 2.247836 5.180177 4.780502 5.972030 4.140277 2.281159 1.359440 1.440584 0.000000 5.705322 1.787510 3.771620 5.608913 2.637204 2.649526 4.518338 4.340611 2.704101 2.058317 1.314564 4.223351 1.355115 3.217703 3.384815 4.056695 4.104646 0.000000 5.361970 3.278902 5.223191 2.349969 2.978332 4.638826 6.234390 5.852864 2.556513 4.472225 3.489078 4.368243 4.706333 1.392154 3.685960 2.448162 3.616288 3.681610 0.000000 3.437686 3.281906 7.279074 7.339054 4.579174 2.857125 7.593827 8.178229 2.573423 5.644767 5.163839 7.370698 3.772665 3.744360 1.487230 3.760562 2.576126 3.981537 5.064121 0.000000 3.490678 5.060258 6.059692 3.628000 5.423742 6.126351 6.522935 7.167004 3.611626 5.500609 5.114192 5.018524 5.491229 2.432743 3.676736 1.396451 2.605362 5.101029 2.847743 5.102101 0.000000 5.610717 4.617436 5.451567 1.363370 4.325746 5.975679 6.385941 6.160077 3.732405 5.102514 4.356892 4.240498 5.660014 2.350068 4.607128 2.735598 4.146324 4.763388 1.384224 6.070670 2.395164 0.000000 4.875704 5.381393 5.877354 2.361297 5.390472 6.634485 6.544579 6.818981 4.177648 5.599602 5.109269 4.591615 6.032085 2.776796 4.647282 2.398256 3.803180 5.399313 2.456527 6.128199 1.389231 1.391996 0.000000 5.952247 3.805693 2.854482 6.648776 4.698697 4.357831 2.956161 3.754855 4.308950 1.360777 2.229793 3.800645 1.318852 4.576134 4.472112 4.912314 4.832254 2.083297 5.092021 4.936340 5.707918 5.813611 6.119293 0.000000 7.809458 5.489230 2.668840 3.494475 5.142718 6.856559 3.883853 2.906004 5.614045 3.464479 3.322551 1.481321 5.318142 4.727502 6.543016 5.300118 6.376444 4.542143 3.901864 7.779056 5.175581 3.713572 4.415266 4.731429 0.000000 5.963818 5.450243 2.638936 4.201336 5.720469 6.672626 3.019865 3.862336 5.065391 3.124267 3.515549 1.479605 4.531448 4.166836 5.469731 4.090302 4.956608 4.294378 4.004591 6.695873 3.843309 3.699116 3.633045 3.834274 2.497566 0.000000 6.286809 3.102323 5.296266 2.582294 2.345097 4.479907 6.470759 5.665642 2.918849 4.534514 3.360588 4.582330 4.868764 2.183206 4.258263 3.444031 4.462322 3.651853 1.079253 5.490304 3.926375 2.146553 3.424056 5.287455 3.872168 4.555902 0.000000 4.073550 3.202056 6.867214 7.754281 4.621034 2.573988 7.100410 7.719624 2.998672 5.164470 4.827792 7.194085 3.094753 4.218170 2.148609 4.346901 3.239935 3.564491 5.468383 1.092442 5.685766 6.528144 6.659900 4.293087 7.711153 6.646169 5.803660 0.000000 2.912532 4.343902 7.954986 7.964319 5.626536 3.930176 8.123009 8.960344 3.440350 6.392249 6.047259 7.999537 4.528920 4.410751 2.111702 4.095543 2.714611 4.906163 5.785967 1.090022 5.311229 6.642986 6.488131 5.583866 8.507205 7.171556 6.336153 1.768850 0.000000 4.262359 3.323220 7.966659 7.626146 4.454663 2.636389 8.409971 8.741463 2.812913 6.289445 5.628007 8.049285 4.432629 4.104195 2.136791 4.345306 3.317810 4.428197 5.316466 1.091380 5.701659 6.423781 6.623337 5.682174 8.299255 7.471550 5.595944 1.764223 1.773101 0.000000 3.182861 5.959442 6.681936 4.509241 6.441020 6.919101 6.949896 7.887942 4.446029 6.202813 5.980946 5.642185 6.123186 3.418354 4.211715 2.160013 2.940179 5.920197 3.930776 5.515295 1.083054 3.383940 2.151786 6.278958 5.958240 4.313422 5.009354 6.124026 5.517361 6.192708 0.000000 5.572432 6.439745 6.373576 2.577744 6.382877 7.711051 6.979578 7.301564 5.260120 6.352325 5.964822 4.936564 6.973526 3.858693 5.680891 3.394222 4.741491 6.371483 3.417310 7.151864 2.162987 2.143537 1.082792 6.935035 4.720497 3.966780 4.287622 7.688869 7.446606 7.666708 2.506184 0.000000 6.240220 4.821658 3.129138 7.468780 5.771093 5.242042 2.705911 4.100455 5.214396 2.148704 3.253058 4.212991 2.153902 5.455528 5.167834 5.591644 5.405784 3.143690 6.023923 5.514395 6.291007 6.627224 6.778911 1.078419 5.355125 4.174778 6.295203 4.800047 6.013329 6.347748 6.719783 7.519900 0.000000 8.022331 6.261611 3.535105 3.129762 5.875604 7.669606 4.557119 3.848881 6.154683 4.427445 4.296027 2.072236 6.199545 5.077967 7.042243 5.488259 6.696389 5.443371 4.148392 8.371464 5.086592 3.587962 4.134160 5.622239 1.089772 2.682178 4.241822 8.408636 9.031016 8.904486 5.786531 4.195417 6.189668 0.000000 7.303212 4.578218 3.104555 2.888598 4.124204 5.985663 4.402991 3.360653 4.717044 3.311594 2.762510 2.134236 4.856603 3.859144 5.772889 4.631282 5.719236 3.888323 2.944580 7.017182 4.676548 2.995466 3.938190 4.533849 1.090553 2.801072 2.801682 7.014082 7.801620 7.445728 5.584882 4.433160 5.328944 1.785022 0.000000 8.798303 5.983566 2.792910 4.278241 5.511302 7.297219 4.080786 2.469544 6.362313 3.791856 3.687148 2.117356 5.785872 5.601366 7.361511 6.292229 7.317738 4.987288 4.730281 8.518446 6.241058 4.655436 5.460182 5.134829 1.087170 3.423482 4.498463 8.366034 9.306355 8.990407 7.041407 5.745807 5.730407 1.770030 1.786788 0.000000 5.864916 5.922183 2.749660 5.243220 6.401379 7.002060 2.569110 4.132693 5.527453 3.256719 3.979583 2.120308 4.514486 4.788083 5.689320 4.512393 5.130022 4.601597 4.871862 6.784337 4.314285 4.634449 4.376234 3.658968 3.427443 1.088576 5.474368 6.642201 7.153243 7.663205 4.581538 4.682523 3.719969 3.647628 3.802482 4.224247 0.000000 5.123312 4.523483 3.076162 3.754225 4.862065 5.756031 3.611193 4.263291 3.996188 2.926586 3.001639 2.130521 3.913523 3.089306 4.422888 3.052886 3.942846 3.571879 3.080976 5.701680 3.007973 2.969828 2.962144 3.515969 2.794634 1.093422 3.733185 5.734493 6.207575 6.441538 3.630257 3.556981 4.051963 3.092144 2.656810 3.793684 1.792277 0.000000 6.302768 6.224643 3.519690 3.875766 6.366896 7.507136 3.880860 4.596028 5.670678 4.177798 4.441804 2.079278 5.561956 4.573173 6.088293 4.369092 5.406456 5.243706 4.236604 7.406315 3.770308 3.568115 3.311861 4.918870 2.690842 1.089220 4.849454 7.474410 7.825572 8.159886 4.136394 3.352685 5.240852 2.414509 3.102484 3.654311 1.768414 1.780648 0.000000 C13H13BrFN5O4S2 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 0 453.2026031999999 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;1;4;9;10;11;12;13;5;6;7;8;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nBr0S0S0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8745,.8002,-1.6794;.4253,-2.1334,1.5786;-3.6658,-.1034,-1.2653;-.9995,3.0605,2.7401;-.2446,-1.7924,2.8216;1.1428,-3.385,1.4266;-3.6171,-.099,-2.7151;-4.8018,-.6267,-.5363;1.5194,-.8564,1.2369;-2.2898,-1.1804,-.8787;-1.8282,-1.2286,.3901;-3.2264,1.342,-.664;-.4544,-2.3579,-1.0241;1.0621,.4903,1.3027;2.4916,-.951,.1835;1.7715,1.2312,.3369;2.6443,.2987,-.3294;-.7413,-1.952,.2365;.117,1.0832,2.1353;3.213,-2.2076,-.1519;1.553,2.6039,.2027;-.0752,2.4416,1.9518;.6119,3.2158,1.0211;-1.4547,-1.8509,-1.7183;-3.4969,1.6198,.7656;-1.9639,1.9117,-1.1844;-.4406,.5437,2.8855;2.5673,-2.9227,-.6668;4.0528,-1.9725,-.8057;3.5945,-2.6917,.7488;2.1055,3.1823,-.5275;.4013,4.2755,.9495;-1.6271,-1.9315,-2.7797;-3.4879,2.704,.8757;-2.7344,1.1752,1.406;-4.4815,1.2482,1.0387;-1.8854,1.7425,-2.2568;-1.1007,1.4852,-.6661;-1.9987,2.9853,-1.0039; 0.2064982 0.1179701 0.1095140 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= 692 RedAO= T EigKep= 1.60D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 7.04D-07 NBFU= 689 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= 698 698 698 698 698 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -4548.50159819709 -4548.50159820 1 4.539898874320e+03 -1.790343738633e+04 5.261005300572e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414527521 LenY= 1414008401 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. PT1063.900S Wed Oct 9 00:27:50 2024 -482.84693 -89.12619 -89.11302 -62.49960 -56.32003 -56.31605 -56.31596 -24.70068 -19.16787 -19.16655 -19.16136 -19.16106 -14.44499 -14.40637 -14.39493 -14.39010 -14.35731 -10.28916 -10.28374 -10.27294 -10.24720 -10.24555 -10.23908 -10.21616 -10.21154 -10.20708 -10.19968 -10.19912 -10.19292 -10.17746 -8.70929 -8.18549 -8.17379 -6.54089 -6.52763 -6.52743 -6.14903 -6.14752 -6.14683 -6.13682 -6.13606 -6.13496 -2.65180 -2.64796 -2.64782 -2.63729 -2.63728 -1.23711 -1.18420 -1.16998 -1.12752 -1.06627 -1.05905 -1.01360 -0.97965 -0.94948 -0.88838 -0.88117 -0.85514 -0.79324 -0.78548 -0.77603 -0.75712 -0.74055 -0.72882 -0.70821 -0.68860 -0.66175 -0.63337 -0.62703 -0.61681 -0.59446 -0.58356 -0.56851 -0.55529 -0.54197 -0.53047 -0.52286 -0.52042 -0.51357 -0.50639 -0.49934 -0.49009 -0.48550 -0.47592 -0.47300 -0.46515 -0.46108 -0.44779 -0.43834 -0.43094 -0.42101 -0.41894 -0.41476 -0.41433 -0.40971 -0.40288 -0.39781 -0.39277 -0.38686 -0.38298 -0.37428 -0.37077 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0.30762 0.31107 0.31895 0.31955 0.32128 0.32484 0.33084 0.33409 0.33720 0.34004 0.34142 0.34481 0.35060 0.35207 0.35678 0.36306 0.36985 0.37205 0.37503 0.37719 0.38136 0.38436 0.38692 0.39642 0.39857 0.40308 0.40786 0.40811 0.41124 0.41329 0.41873 0.42825 0.43144 0.43772 0.44619 0.44752 0.45328 0.45449 0.46138 0.46425 0.47016 0.47827 0.48358 0.48828 0.49838 0.50720 0.51145 0.52060 0.53304 0.53885 0.54423 0.55478 0.56083 0.56576 0.57233 0.57758 0.58062 0.58301 0.58495 0.59501 0.59695 0.60089 0.60442 0.61361 0.61720 0.62189 0.62437 0.63332 0.64077 0.64518 0.65688 0.65750 0.66000 0.66902 0.67133 0.67630 0.68137 0.68953 0.69615 0.70616 0.71191 0.72299 0.72528 0.73054 0.73551 0.74229 0.74425 0.74933 0.75358 0.75764 0.76291 0.76825 0.78288 0.78989 0.79410 0.79724 0.79992 0.81012 0.82201 0.82544 0.83437 0.84671 0.85032 0.85337 0.85488 0.86727 0.87201 0.87940 0.88680 0.90001 0.90370 0.90597 0.91569 0.92002 0.92930 0.93019 0.93830 0.95057 0.95571 0.96228 0.97540 0.97967 0.98315 0.99446 0.99733 0.99998 1.00652 1.01128 1.02057 1.02365 1.03311 1.04038 1.04593 1.05460 1.06243 1.06470 1.07223 1.07465 1.08594 1.09074 1.09844 1.10092 1.11262 1.11945 1.12538 1.13253 1.13518 1.14967 1.15669 1.16403 1.16757 1.17277 1.18019 1.18387 1.19082 1.19832 1.20518 1.21789 1.22062 1.22973 1.23696 1.24414 1.25677 1.26162 1.27697 1.28146 1.28982 1.29867 1.31122 1.33155 1.34415 1.35605 1.36803 1.38038 1.39795 1.40693 1.41232 1.42952 1.44010 1.44954 1.45318 1.46421 1.47576 1.48299 1.48633 1.49805 1.51388 1.51871 1.53141 1.54267 1.54878 1.55506 1.56040 1.56744 1.57104 1.58352 1.58815 1.59328 1.60304 1.60908 1.62383 1.62572 1.63337 1.64012 1.64257 1.65313 1.66225 1.67434 1.68193 1.69145 1.70003 1.70601 1.71483 1.72514 1.73679 1.74272 1.75341 1.75513 1.76345 1.77772 1.79486 1.80204 1.80982 1.81153 1.81934 1.83734 1.84662 1.85289 1.85907 1.87432 1.89189 1.89586 1.90085 1.91331 1.91671 1.93438 1.94042 1.96791 1.97580 1.98800 1.99764 2.00059 2.01349 2.01825 2.03636 2.03825 2.04788 2.05268 2.06359 2.08747 2.09019 2.10998 2.11830 2.12471 2.14122 2.16177 2.16378 2.17945 2.18628 2.20516 2.20914 2.22518 2.23134 2.24908 2.26351 2.27509 2.29525 2.30910 2.33762 2.34135 2.37255 2.37824 2.40144 2.42116 2.42546 2.43955 2.44317 2.44438 2.44678 2.46460 2.47087 2.49375 2.50859 2.52305 2.54635 2.55074 2.56182 2.56677 2.57584 2.58190 2.60122 2.60695 2.60994 2.62325 2.64096 2.64262 2.65449 2.66001 2.66609 2.67744 2.68494 2.70792 2.71727 2.73117 2.73333 2.75151 2.76925 2.77784 2.78263 2.78809 2.79379 2.79703 2.80413 2.80602 2.81224 2.81388 2.82048 2.82598 2.83085 2.84459 2.84769 2.85382 2.85984 2.86963 2.87623 2.88404 2.89123 2.89931 2.91672 2.93567 2.93923 2.94610 2.95615 2.97427 2.98772 2.99408 3.00787 3.02386 3.02906 3.03055 3.05409 3.08126 3.08759 3.09910 3.11319 3.12039 3.13130 3.15762 3.17922 3.20114 3.25061 3.28432 3.34566 3.35606 3.40258 3.43502 3.45530 3.45992 3.48128 3.50331 3.53772 3.55264 3.57091 3.58479 3.60150 3.60416 3.62221 3.67435 3.68510 3.73522 3.76828 3.78008 3.78785 3.79278 3.80098 3.82180 3.84958 3.86227 3.88757 3.89030 3.95179 3.96701 3.97474 4.01374 4.03351 4.04099 4.04895 4.11249 4.14390 4.14680 4.17871 4.21013 4.24048 4.36588 4.41227 4.44060 4.45949 4.46822 4.51959 4.60351 4.65066 4.76506 4.82409 4.86830 4.87160 5.01654 5.03041 5.03862 5.05562 5.06212 5.06743 5.08650 5.09547 5.13061 5.14248 5.17533 5.30248 5.32929 5.39907 6.37095 6.45980 6.74482 6.78538 7.57962 7.68939 7.79464 8.16688 8.21486 17.32877 17.33800 17.40723 17.43422 17.54290 17.58689 23.55108 23.74211 23.83443 23.91297 23.93878 23.94598 23.95254 23.96867 23.97869 24.05159 24.09380 24.11429 24.17429 35.41887 35.43721 35.51471 35.53250 35.66682 48.03222 49.84725 49.87020 49.88765 49.90746 66.82289 189.27569 189.33978 289.77660 289.88454 290.012331020 .84951 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 Br S S F O O O O N 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 -0.086265 0.606694 0.805981 -0.160582 -0.145476 -0.107219 -0.262308 -0.233052 0.102971 -0.225920 0.043097 -0.214650 0.118297 0.084689 0.139719 0.636164 -0.028843 -0.955618 -0.482775 -0.487819 -0.414434 -0.337972 -0.205812 0.137295 -0.430839 -0.470423 0.197938 0.198625 0.170506 0.204157 0.170614 0.178877 0.227732 0.188749 0.210934 0.199268 0.209050 0.220332 0.198316 -0.00000 1.7531 6.4024 -3.6320 7.5667 -194.1099 -177.4777 -191.5051 -7.1108 -5.2830 6.1584 -6.4123 10.2199 -3.8076 -7.1108 -5.2830 6.1584 189.1726 114.1922 -74.1198 7.7001 30.8357 22.1454 46.1015 7.4616 -61.3468 -6.3001 -7395.3951 -3538.7216 -2553.3983 -185.8212 -418.0821 121.4090 0.6341 -240.1152 16.2947 -1655.0996 -1625.2043 -1073.3029 3.5140 -49.9524 55.3773 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON24 APULGAR 2024-10-09T00:00:00.000 0 Wavefunction amisulbrom CONF54 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4548.5015982 RMSD=6.473e-09 Dipole=0.5178157,2.9311292,0.0529025 Quadrupole=-2.7068398,0.8577974,1.8490423,-3.8067331,-7.198964,6.0432578 PG=C01 [X(C13H13Br1F1N5O4S2)] 0 3.6969957504 1.7097527272 -0.5914795872 0 0.3432796428 -2.6365306777 0.3981222532 0 -3.7031410377 0.2828500467 -1.6142170942 0 -1.7443881072 1.2342859112 3.7169270762 0 -0.4600295292 -2.9860989306 1.5568652084 0 1.2064532124 -3.61007033 -0.2433733116 0 -3.536866302 0.9980666181 -2.8652688683 0 -4.8291550132 -0.5949563922 -1.3748869644 0 1.3117541007 -1.2943372429 0.8511131609 0 -2.2513744234 -0.7636758868 -1.6213929178 0 -1.8925962838 -1.3989481159 -0.4842592637 0 -3.478972213 1.2727439594 -0.3439031204 0 -0.2899967204 -1.6109999424 -2.080943677 0 0.7026823861 -0.180827764 1.4960735606 0 2.3713060078 -0.8054071191 0.0132183844 0 1.4012101615 0.9773244889 1.1016540745 0 2.4244589973 0.5419804546 0.1858371601 0 -0.7226905146 -1.8904349147 -0.8275372131 0 -0.367783336 -0.1265497064 2.3844713252 0 3.2537905173 -1.6934857909 -0.7895215436 0 1.0420387786 2.2251715855 1.6154145554 0 -0.6952551848 1.1345124649 2.851974996 0 -0.025411242 2.3032045278 2.5010910633 0 -1.2806106865 -0.888490838 -2.5667783413 0 -3.894911436 0.8001465845 0.9969769952 0 -2.2499244799 2.0963195461 -0.3638275727 0 -0.9208741275 -0.9952448022 2.7073443657 0 2.7365758284 -2.1017896801 -1.6608458549 0 4.1126552579 -1.1204835501 -1.139047054 0 3.6121904713 -2.5329204058 -0.1911833958 0 1.5841643969 3.1176397892 1.32799993 0 -0.3467131142 3.2484175674 2.9203466395 0 -1.3556178282 -0.4498562795 -3.5491029231 0 -4.0163884419 1.6906353749 1.6133178029 0 -3.1422645931 0.1444116428 1.4361132912 0 -4.8506283662 0.2860149134 0.932075805 0 -2.065526518 2.4777363008 -1.3665816297 0 -1.3896774362 1.5219145505 -0.0094191016 0 -2.4193334825 2.940665735 0.3030906968 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H13BrFN5O4S2)] 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 0 453.2026031999999 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;1;4;9;10;11;12;13;5;6;7;8;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nBr0S0S0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.697,1.7098,-.5915;.3433,-2.6365,.3981;-3.7031,.2828,-1.6142;-1.7444,1.2343,3.7169;-.46,-2.9861,1.5569;1.2065,-3.6101,-.2434;-3.5369,.9981,-2.8653;-4.8292,-.595,-1.3749;1.3118,-1.2943,.8511;-2.2514,-.7637,-1.6214;-1.8926,-1.3989,-.4843;-3.479,1.2727,-.3439;-.29,-1.611,-2.0809;.7027,-.1808,1.4961;2.3713,-.8054,.0132;1.4012,.9773,1.1017;2.4245,.542,.1858;-.7227,-1.8904,-.8275;-.3678,-.1265,2.3845;3.2538,-1.6935,-.7895;1.042,2.2252,1.6154;-.6953,1.1345,2.852;-.0254,2.3032,2.5011;-1.2806,-.8885,-2.5668;-3.8949,.8001,.997;-2.2499,2.0963,-.3638;-.9209,-.9952,2.7073;2.7366,-2.1018,-1.6608;4.1127,-1.1205,-1.139;3.6122,-2.5329,-.1912;1.5842,3.1176,1.328;-.3467,3.2484,2.9203;-1.3556,-.4499,-3.5491;-4.0164,1.6906,1.6133;-3.1423,.1444,1.4361;-4.8506,.286,.9321;-2.0655,2.4777,-1.3666;-1.3897,1.5219,-.0094;-2.4193,2.9407,.3031; oldchk=opt-b3lyp-pople.chk #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 amisulbrom CONF54 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 79 32 32 19 16 16 16 16 14 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 78.9183361 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 1 0 0 0 0 2 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 24.5000000 13.6000000 13.6000000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 720 A 692 A 692 1126 720 117 117 3554.0916789017 39 39 39 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 -0.0612520097 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.578253 0.000000 7.605529 5.380131 0.000000 6.956802 5.509632 5.758736 0.000000 6.629274 1.452649 5.591025 4.911934 0.000000 5.884258 1.450643 6.413903 6.918037 2.531277 0.000000 7.616126 6.238233 1.450625 6.825986 6.700431 7.113954 0.000000 8.866829 5.836580 1.447664 6.228040 5.779446 6.841038 2.535541 0.000000 4.098171 1.715991 5.806423 4.893550 2.549384 2.563515 6.525008 6.569245 0.000000 6.523931 3.783947 1.789663 5.722460 4.271932 4.685880 2.510668 2.595031 4.369299 0.000000 6.396800 2.703581 2.717227 4.960429 2.955924 3.814603 3.757461 3.172223 3.473043 1.351061 0.000000 7.193524 5.517485 1.625989 4.415949 5.555599 6.767953 2.536944 2.524723 5.564982 2.699256 3.110342 0.000000 5.398334 2.756541 3.931165 6.620137 3.892745 3.100373 4.238462 4.704766 3.356015 2.185440 2.272156 4.637117 0.000000 4.110728 2.713880 5.412965 3.594842 3.037292 3.878036 6.195553 6.246210 1.423673 4.334139 3.484395 4.794228 3.978173 0.000000 2.906741 2.759358 6.382144 5.900571 3.892907 3.047763 6.815035 7.336059 1.436583 4.903353 4.333663 6.218682 3.480952 2.318030 0.000000 2.945129 3.830682 5.823457 4.098838 4.402290 4.784477 6.334154 6.886419 2.287186 4.877237 4.360155 5.098342 4.437176 1.408838 2.303022 0.000000 1.894007 3.805168 6.391778 5.507011 4.758922 4.348251 6.712277 7.506224 2.247836 5.180177 4.780502 5.972030 4.140277 2.281159 1.359440 1.440584 0.000000 5.705322 1.787510 3.771620 5.608913 2.637204 2.649526 4.518338 4.340611 2.704101 2.058317 1.314564 4.223351 1.355115 3.217703 3.384815 4.056695 4.104646 0.000000 5.361970 3.278902 5.223191 2.349969 2.978332 4.638826 6.234390 5.852864 2.556513 4.472225 3.489078 4.368243 4.706333 1.392154 3.685960 2.448162 3.616288 3.681610 0.000000 3.437686 3.281906 7.279074 7.339054 4.579174 2.857125 7.593827 8.178229 2.573423 5.644767 5.163839 7.370698 3.772665 3.744360 1.487230 3.760562 2.576126 3.981537 5.064121 0.000000 3.490678 5.060258 6.059692 3.628000 5.423742 6.126351 6.522935 7.167004 3.611626 5.500609 5.114192 5.018524 5.491229 2.432743 3.676736 1.396451 2.605362 5.101029 2.847743 5.102101 0.000000 5.610717 4.617436 5.451567 1.363370 4.325746 5.975679 6.385941 6.160077 3.732405 5.102514 4.356892 4.240498 5.660014 2.350068 4.607128 2.735598 4.146324 4.763388 1.384224 6.070670 2.395164 0.000000 4.875704 5.381393 5.877354 2.361297 5.390472 6.634485 6.544579 6.818981 4.177648 5.599602 5.109269 4.591615 6.032085 2.776796 4.647282 2.398256 3.803180 5.399313 2.456527 6.128199 1.389231 1.391996 0.000000 5.952247 3.805693 2.854482 6.648776 4.698697 4.357831 2.956161 3.754855 4.308950 1.360777 2.229793 3.800645 1.318852 4.576134 4.472112 4.912314 4.832254 2.083297 5.092021 4.936340 5.707918 5.813611 6.119293 0.000000 7.809458 5.489230 2.668840 3.494475 5.142718 6.856559 3.883853 2.906004 5.614045 3.464479 3.322551 1.481321 5.318142 4.727502 6.543016 5.300118 6.376444 4.542143 3.901864 7.779056 5.175581 3.713572 4.415266 4.731429 0.000000 5.963818 5.450243 2.638936 4.201336 5.720469 6.672626 3.019865 3.862336 5.065391 3.124267 3.515549 1.479605 4.531448 4.166836 5.469731 4.090302 4.956608 4.294378 4.004591 6.695873 3.843309 3.699116 3.633045 3.834274 2.497566 0.000000 6.286809 3.102323 5.296266 2.582294 2.345097 4.479907 6.470759 5.665642 2.918849 4.534514 3.360588 4.582330 4.868764 2.183206 4.258263 3.444031 4.462322 3.651853 1.079253 5.490304 3.926375 2.146553 3.424056 5.287455 3.872168 4.555902 0.000000 4.073550 3.202056 6.867214 7.754281 4.621034 2.573988 7.100410 7.719624 2.998672 5.164470 4.827792 7.194085 3.094753 4.218170 2.148609 4.346901 3.239935 3.564491 5.468383 1.092442 5.685766 6.528144 6.659900 4.293087 7.711153 6.646169 5.803660 0.000000 2.912532 4.343902 7.954986 7.964319 5.626536 3.930176 8.123009 8.960344 3.440350 6.392249 6.047259 7.999537 4.528920 4.410751 2.111702 4.095543 2.714611 4.906163 5.785967 1.090022 5.311229 6.642986 6.488131 5.583866 8.507205 7.171556 6.336153 1.768850 0.000000 4.262359 3.323220 7.966659 7.626146 4.454663 2.636389 8.409971 8.741463 2.812913 6.289445 5.628007 8.049285 4.432629 4.104195 2.136791 4.345306 3.317810 4.428197 5.316466 1.091380 5.701659 6.423781 6.623337 5.682174 8.299255 7.471550 5.595944 1.764223 1.773101 0.000000 3.182861 5.959442 6.681936 4.509241 6.441020 6.919101 6.949896 7.887942 4.446029 6.202813 5.980946 5.642185 6.123186 3.418354 4.211715 2.160013 2.940179 5.920197 3.930776 5.515295 1.083054 3.383940 2.151786 6.278958 5.958240 4.313422 5.009354 6.124026 5.517361 6.192708 0.000000 5.572432 6.439745 6.373576 2.577744 6.382877 7.711051 6.979578 7.301564 5.260120 6.352325 5.964822 4.936564 6.973526 3.858693 5.680891 3.394222 4.741491 6.371483 3.417310 7.151864 2.162987 2.143537 1.082792 6.935035 4.720497 3.966780 4.287622 7.688869 7.446606 7.666708 2.506184 0.000000 6.240220 4.821658 3.129138 7.468780 5.771093 5.242042 2.705911 4.100455 5.214396 2.148704 3.253058 4.212991 2.153902 5.455528 5.167834 5.591644 5.405784 3.143690 6.023923 5.514395 6.291007 6.627224 6.778911 1.078419 5.355125 4.174778 6.295203 4.800047 6.013329 6.347748 6.719783 7.519900 0.000000 8.022331 6.261611 3.535105 3.129762 5.875604 7.669606 4.557119 3.848881 6.154683 4.427445 4.296027 2.072236 6.199545 5.077967 7.042243 5.488259 6.696389 5.443371 4.148392 8.371464 5.086592 3.587962 4.134160 5.622239 1.089772 2.682178 4.241822 8.408636 9.031016 8.904486 5.786531 4.195417 6.189668 0.000000 7.303212 4.578218 3.104555 2.888598 4.124204 5.985663 4.402991 3.360653 4.717044 3.311594 2.762510 2.134236 4.856603 3.859144 5.772889 4.631282 5.719236 3.888323 2.944580 7.017182 4.676548 2.995466 3.938190 4.533849 1.090553 2.801072 2.801682 7.014082 7.801620 7.445728 5.584882 4.433160 5.328944 1.785022 0.000000 8.798303 5.983566 2.792910 4.278241 5.511302 7.297219 4.080786 2.469544 6.362313 3.791856 3.687148 2.117356 5.785872 5.601366 7.361511 6.292229 7.317738 4.987288 4.730281 8.518446 6.241058 4.655436 5.460182 5.134829 1.087170 3.423482 4.498463 8.366034 9.306355 8.990407 7.041407 5.745807 5.730407 1.770030 1.786788 0.000000 5.864916 5.922183 2.749660 5.243220 6.401379 7.002060 2.569110 4.132693 5.527453 3.256719 3.979583 2.120308 4.514486 4.788083 5.689320 4.512393 5.130022 4.601597 4.871862 6.784337 4.314285 4.634449 4.376234 3.658968 3.427443 1.088576 5.474368 6.642201 7.153243 7.663205 4.581538 4.682523 3.719969 3.647628 3.802482 4.224247 0.000000 5.123312 4.523483 3.076162 3.754225 4.862065 5.756031 3.611193 4.263291 3.996188 2.926586 3.001639 2.130521 3.913523 3.089306 4.422888 3.052886 3.942846 3.571879 3.080976 5.701680 3.007973 2.969828 2.962144 3.515969 2.794634 1.093422 3.733185 5.734493 6.207575 6.441538 3.630257 3.556981 4.051963 3.092144 2.656810 3.793684 1.792277 0.000000 6.302768 6.224643 3.519690 3.875766 6.366896 7.507136 3.880860 4.596028 5.670678 4.177798 4.441804 2.079278 5.561956 4.573173 6.088293 4.369092 5.406456 5.243706 4.236604 7.406315 3.770308 3.568115 3.311861 4.918870 2.690842 1.089220 4.849454 7.474410 7.825572 8.159886 4.136394 3.352685 5.240852 2.414509 3.102484 3.654311 1.768414 1.780648 0.000000 C13H13BrFN5O4S2 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 0 453.2026031999999 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;1;4;9;10;11;12;13;5;6;7;8;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nBr0S0S0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8745,.8002,-1.6794;.4253,-2.1334,1.5786;-3.6658,-.1034,-1.2653;-.9995,3.0605,2.7401;-.2446,-1.7924,2.8216;1.1428,-3.385,1.4266;-3.6171,-.099,-2.7151;-4.8018,-.6267,-.5363;1.5194,-.8564,1.2369;-2.2898,-1.1804,-.8787;-1.8282,-1.2286,.3901;-3.2264,1.342,-.664;-.4544,-2.3579,-1.0241;1.0621,.4903,1.3027;2.4916,-.951,.1835;1.7715,1.2312,.3369;2.6443,.2987,-.3294;-.7413,-1.952,.2365;.117,1.0832,2.1353;3.213,-2.2076,-.1519;1.553,2.6039,.2027;-.0752,2.4416,1.9518;.6119,3.2158,1.0211;-1.4547,-1.8509,-1.7183;-3.4969,1.6198,.7656;-1.9639,1.9117,-1.1844;-.4406,.5437,2.8855;2.5673,-2.9227,-.6668;4.0528,-1.9725,-.8057;3.5945,-2.6917,.7488;2.1055,3.1823,-.5275;.4013,4.2755,.9495;-1.6271,-1.9315,-2.7797;-3.4879,2.704,.8757;-2.7344,1.1752,1.406;-4.4815,1.2482,1.0387;-1.8854,1.7425,-2.2568;-1.1007,1.4852,-.6661;-1.9987,2.9853,-1.0039; 0.2064982 0.1179701 0.1095140 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= 692 RedAO= T EigKep= 1.60D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 7.04D-07 NBFU= 689 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= 698 698 698 698 698 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -4548.50159819708 -4548.50159819689 0.000000000186 -4548.50159820 2 4.539898874072e+03 -1.790343738489e+04 5.261005299377e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414527521 LenY= 1414008401 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.7640 329.39 0.0405 0.000 117 118 0.70077 -4548.36327263 2 Singlet-A 4.4821 276.62 0.0368 0.000 116 118 0.57540 117 119 -0.24268 117 120 -0.27727 117 122 0.10462 3 Singlet-A 4.5856 270.38 0.0419 0.000 117 119 -0.42864 117 120 0.49771 117 121 -0.22772 4 Singlet-A 4.6570 266.23 0.1845 0.000 116 118 0.38555 117 119 0.44755 117 120 0.33594 5 Singlet-A 4.8156 257.46 0.0159 0.000 116 119 0.13626 117 119 -0.16600 117 120 0.13419 117 121 0.64031 6 Singlet-A 5.0662 244.73 0.0121 0.000 116 119 -0.43133 116 120 -0.12247 117 120 0.16899 117 122 0.46671 117 123 0.13208 7 Singlet-A 5.2160 237.70 0.0129 0.000 115 118 0.63082 116 119 0.10072 117 122 0.25709 8 Singlet-A 5.2892 234.41 0.0239 0.000 114 118 0.64331 116 119 -0.12362 117 122 -0.20034 9 Singlet-A 5.3666 231.03 0.1037 0.000 114 118 0.22117 115 118 -0.19276 116 119 0.39600 116 120 -0.25086 117 122 0.35022 117 123 -0.20326 10 Singlet-A 5.4840 226.08 0.0153 0.000 116 119 0.16206 116 120 -0.35639 117 123 0.52687 117 124 0.17192 PT38926.600S Wed Oct 9 03:09:42 2024 -482.84693 -89.12619 -89.11302 -62.49960 -56.32003 -56.31605 -56.31596 -24.70068 -19.16787 -19.16655 -19.16136 -19.16106 -14.44499 -14.40637 -14.39493 -14.39010 -14.35731 -10.28916 -10.28374 -10.27294 -10.24720 -10.24555 -10.23908 -10.21616 -10.21154 -10.20708 -10.19968 -10.19912 -10.19292 -10.17746 -8.70929 -8.18549 -8.17379 -6.54089 -6.52763 -6.52743 -6.14903 -6.14752 -6.14683 -6.13682 -6.13606 -6.13496 -2.65180 -2.64796 -2.64782 -2.63729 -2.63728 -1.23711 -1.18420 -1.16998 -1.12752 -1.06627 -1.05905 -1.01360 -0.97965 -0.94948 -0.88838 -0.88117 -0.85514 -0.79324 -0.78548 -0.77603 -0.75712 -0.74055 -0.72882 -0.70821 -0.68860 -0.66175 -0.63337 -0.62703 -0.61681 -0.59446 -0.58356 -0.56851 -0.55529 -0.54197 -0.53047 -0.52286 -0.52042 -0.51357 -0.50639 -0.49934 -0.49009 -0.48550 -0.47592 -0.47300 -0.46515 -0.46108 -0.44779 -0.43834 -0.43094 -0.42101 -0.41894 -0.41476 -0.41433 -0.40971 -0.40288 -0.39781 -0.39277 -0.38686 -0.38298 -0.37428 -0.37077 -0.36824 -0.36072 -0.35602 -0.35486 -0.35260 -0.34929 -0.34575 -0.33371 -0.32116 -0.30731 -0.29387 -0.28806 -0.26380 -0.23388 -0.07201 -0.04671 -0.03859 -0.02300 -0.02080 -0.01065 0.00141 0.00649 0.01150 0.01407 0.01555 0.02505 0.02638 0.02755 0.03281 0.03424 0.03746 0.04091 0.04506 0.05023 0.05254 0.05823 0.05864 0.06088 0.06215 0.06744 0.06895 0.07288 0.07347 0.07822 0.08283 0.08546 0.08702 0.08822 0.08988 0.09292 0.09586 0.09967 0.10405 0.10946 0.11251 0.11335 0.11664 0.11764 0.12322 0.12411 0.12501 0.13183 0.13266 0.13782 0.13964 0.14526 0.14719 0.15285 0.15742 0.16029 0.16221 0.16328 0.16684 0.16994 0.17186 0.17374 0.17541 0.18000 0.18392 0.18523 0.18640 0.18872 0.19253 0.19688 0.19792 0.20243 0.20634 0.20734 0.21239 0.21511 0.21801 0.21983 0.22126 0.22746 0.22976 0.23359 0.23522 0.23876 0.24334 0.24390 0.24709 0.24811 0.25092 0.25403 0.25690 0.26087 0.26578 0.26778 0.27028 0.27193 0.27441 0.27613 0.27807 0.27962 0.28369 0.28654 0.28962 0.29239 0.29541 0.30094 0.30148 0.30463 0.30762 0.31107 0.31895 0.31955 0.32128 0.32484 0.33084 0.33409 0.33720 0.34004 0.34142 0.34481 0.35060 0.35207 0.35678 0.36306 0.36985 0.37205 0.37503 0.37719 0.38136 0.38436 0.38692 0.39642 0.39857 0.40308 0.40786 0.40811 0.41124 0.41329 0.41873 0.42825 0.43144 0.43772 0.44619 0.44752 0.45328 0.45449 0.46138 0.46425 0.47016 0.47827 0.48358 0.48828 0.49838 0.50720 0.51145 0.52060 0.53304 0.53885 0.54423 0.55478 0.56083 0.56576 0.57233 0.57758 0.58062 0.58301 0.58495 0.59501 0.59695 0.60089 0.60442 0.61361 0.61720 0.62189 0.62437 0.63332 0.64077 0.64518 0.65688 0.65750 0.66000 0.66902 0.67133 0.67630 0.68137 0.68953 0.69615 0.70616 0.71191 0.72299 0.72528 0.73054 0.73551 0.74229 0.74425 0.74933 0.75358 0.75764 0.76291 0.76825 0.78288 0.78989 0.79410 0.79724 0.79992 0.81012 0.82201 0.82544 0.83437 0.84671 0.85032 0.85337 0.85488 0.86727 0.87201 0.87940 0.88680 0.90001 0.90370 0.90597 0.91569 0.92002 0.92930 0.93019 0.93830 0.95057 0.95571 0.96228 0.97540 0.97967 0.98315 0.99446 0.99733 0.99998 1.00652 1.01128 1.02057 1.02365 1.03311 1.04038 1.04593 1.05460 1.06243 1.06470 1.07223 1.07465 1.08594 1.09074 1.09844 1.10092 1.11262 1.11945 1.12538 1.13253 1.13518 1.14967 1.15669 1.16403 1.16757 1.17277 1.18019 1.18387 1.19082 1.19832 1.20518 1.21789 1.22062 1.22973 1.23696 1.24414 1.25677 1.26162 1.27697 1.28146 1.28982 1.29867 1.31122 1.33155 1.34415 1.35605 1.36803 1.38038 1.39795 1.40693 1.41232 1.42952 1.44010 1.44954 1.45318 1.46421 1.47576 1.48299 1.48633 1.49805 1.51388 1.51871 1.53141 1.54267 1.54878 1.55506 1.56040 1.56744 1.57104 1.58352 1.58815 1.59328 1.60304 1.60908 1.62383 1.62572 1.63337 1.64012 1.64257 1.65313 1.66225 1.67434 1.68193 1.69145 1.70003 1.70601 1.71483 1.72514 1.73679 1.74272 1.75341 1.75513 1.76345 1.77772 1.79486 1.80204 1.80982 1.81153 1.81934 1.83734 1.84662 1.85289 1.85907 1.87432 1.89189 1.89586 1.90085 1.91331 1.91671 1.93438 1.94042 1.96791 1.97580 1.98800 1.99764 2.00059 2.01349 2.01825 2.03636 2.03825 2.04788 2.05268 2.06359 2.08747 2.09019 2.10998 2.11830 2.12471 2.14122 2.16177 2.16378 2.17945 2.18628 2.20516 2.20914 2.22518 2.23134 2.24908 2.26351 2.27509 2.29525 2.30910 2.33762 2.34135 2.37255 2.37824 2.40144 2.42116 2.42546 2.43955 2.44317 2.44438 2.44678 2.46460 2.47087 2.49375 2.50859 2.52305 2.54635 2.55074 2.56182 2.56677 2.57584 2.58190 2.60122 2.60695 2.60994 2.62325 2.64096 2.64262 2.65449 2.66001 2.66609 2.67744 2.68494 2.70792 2.71727 2.73117 2.73333 2.75151 2.76925 2.77784 2.78263 2.78809 2.79379 2.79703 2.80413 2.80602 2.81224 2.81388 2.82048 2.82598 2.83085 2.84459 2.84769 2.85382 2.85984 2.86963 2.87623 2.88404 2.89123 2.89931 2.91672 2.93567 2.93923 2.94610 2.95615 2.97427 2.98772 2.99408 3.00787 3.02386 3.02906 3.03055 3.05409 3.08126 3.08759 3.09910 3.11319 3.12039 3.13130 3.15762 3.17922 3.20114 3.25061 3.28432 3.34566 3.35606 3.40258 3.43502 3.45530 3.45992 3.48128 3.50331 3.53772 3.55264 3.57091 3.58479 3.60150 3.60416 3.62221 3.67435 3.68510 3.73522 3.76828 3.78008 3.78785 3.79278 3.80098 3.82180 3.84958 3.86227 3.88757 3.89030 3.95179 3.96701 3.97474 4.01374 4.03351 4.04099 4.04895 4.11249 4.14390 4.14680 4.17871 4.21013 4.24048 4.36588 4.41227 4.44060 4.45949 4.46822 4.51959 4.60351 4.65066 4.76506 4.82409 4.86830 4.87160 5.01654 5.03041 5.03862 5.05562 5.06212 5.06743 5.08650 5.09547 5.13061 5.14248 5.17533 5.30248 5.32929 5.39907 6.37095 6.45980 6.74482 6.78538 7.57962 7.68939 7.79464 8.16688 8.21486 17.32877 17.33800 17.40723 17.43422 17.54290 17.58689 23.55108 23.74211 23.83443 23.91297 23.93878 23.94598 23.95254 23.96867 23.97869 24.05159 24.09380 24.11429 24.17429 35.41887 35.43721 35.51471 35.53250 35.66682 48.03222 49.84725 49.87020 49.88765 49.90746 66.82289 189.27569 189.33978 289.77660 289.88454 290.012331020 .84951 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 Br S S F O O O O N 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 -0.086265 0.606694 0.805981 -0.160582 -0.145476 -0.107218 -0.262308 -0.233052 0.102971 -0.225920 0.043097 -0.214650 0.118298 0.084689 0.139719 0.636164 -0.028843 -0.955618 -0.482775 -0.487819 -0.414434 -0.337972 -0.205812 0.137295 -0.430839 -0.470423 0.197938 0.198625 0.170506 0.204157 0.170614 0.178877 0.227733 0.188749 0.210934 0.199268 0.209050 0.220332 0.198316 -0.00000 1.7531 6.4024 -3.6320 7.5667 -194.1099 -177.4777 -191.5051 -7.1108 -5.2830 6.1584 -6.4123 10.2199 -3.8076 -7.1108 -5.2830 6.1584 189.1726 114.1922 -74.1198 7.7001 30.8357 22.1454 46.1015 7.4616 -61.3468 -6.3001 -7395.3951 -3538.7216 -2553.3983 -185.8212 -418.0821 121.4090 0.6341 -240.1152 16.2947 -1655.0996 -1625.2042 -1073.3029 3.5140 -49.9524 55.3773 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON24 APULGAR 2024-10-09T00:00:00.000 0 Electronic spectrum amisulbrom CONF54 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4548.5015982 RMSD=2.937e-09 PG=C01 [X(C13H13Br1F1N5O4S2)] 0 3.6969957504 1.7097527272 -0.5914795872 0 0.3432796428 -2.6365306777 0.3981222532 0 -3.7031410377 0.2828500467 -1.6142170942 0 -1.7443881072 1.2342859112 3.7169270762 0 -0.4600295292 -2.9860989306 1.5568652084 0 1.2064532124 -3.61007033 -0.2433733116 0 -3.536866302 0.9980666181 -2.8652688683 0 -4.8291550132 -0.5949563922 -1.3748869644 0 1.3117541007 -1.2943372429 0.8511131609 0 -2.2513744234 -0.7636758868 -1.6213929178 0 -1.8925962838 -1.3989481159 -0.4842592637 0 -3.478972213 1.2727439594 -0.3439031204 0 -0.2899967204 -1.6109999424 -2.080943677 0 0.7026823861 -0.180827764 1.4960735606 0 2.3713060078 -0.8054071191 0.0132183844 0 1.4012101615 0.9773244889 1.1016540745 0 2.4244589973 0.5419804546 0.1858371601 0 -0.7226905146 -1.8904349147 -0.8275372131 0 -0.367783336 -0.1265497064 2.3844713252 0 3.2537905173 -1.6934857909 -0.7895215436 0 1.0420387786 2.2251715855 1.6154145554 0 -0.6952551848 1.1345124649 2.851974996 0 -0.025411242 2.3032045278 2.5010910633 0 -1.2806106865 -0.888490838 -2.5667783413 0 -3.894911436 0.8001465845 0.9969769952 0 -2.2499244799 2.0963195461 -0.3638275727 0 -0.9208741275 -0.9952448022 2.7073443657 0 2.7365758284 -2.1017896801 -1.6608458549 0 4.1126552579 -1.1204835501 -1.139047054 0 3.6121904713 -2.5329204058 -0.1911833958 0 1.5841643969 3.1176397892 1.32799993 0 -0.3467131142 3.2484175674 2.9203466395 0 -1.3556178282 -0.4498562795 -3.5491029231 0 -4.0163884419 1.6906353749 1.6133178029 0 -3.1422645931 0.1444116428 1.4361132912 0 -4.8506283662 0.2860149134 0.932075805 0 -2.065526518 2.4777363008 -1.3665816297 0 -1.3896774362 1.5219145505 -0.0094191016 0 -2.4193334825 2.940665735 0.3030906968 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H13BrFN5O4S2)] 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 0 453.2026031999999 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;1;4;9;10;11;12;13;5;6;7;8;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nBr0S0S0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.697,1.7098,-.5915;.3433,-2.6365,.3981;-3.7031,.2828,-1.6142;-1.7444,1.2343,3.7169;-.46,-2.9861,1.5569;1.2065,-3.6101,-.2434;-3.5369,.9981,-2.8653;-4.8292,-.595,-1.3749;1.3118,-1.2943,.8511;-2.2514,-.7637,-1.6214;-1.8926,-1.3989,-.4843;-3.479,1.2727,-.3439;-.29,-1.611,-2.0809;.7027,-.1808,1.4961;2.3713,-.8054,.0132;1.4012,.9773,1.1017;2.4245,.542,.1858;-.7227,-1.8904,-.8275;-.3678,-.1265,2.3845;3.2538,-1.6935,-.7895;1.042,2.2252,1.6154;-.6953,1.1345,2.852;-.0254,2.3032,2.5011;-1.2806,-.8885,-2.5668;-3.8949,.8001,.997;-2.2499,2.0963,-.3638;-.9209,-.9952,2.7073;2.7366,-2.1018,-1.6608;4.1127,-1.1205,-1.139;3.6122,-2.5329,-.1912;1.5842,3.1176,1.328;-.3467,3.2484,2.9203;-1.3556,-.4499,-3.5491;-4.0164,1.6906,1.6133;-3.1423,.1444,1.4361;-4.8506,.286,.9321;-2.0655,2.4777,-1.3666;-1.3897,1.5219,-.0094;-2.4193,2.9407,.3031; oldchk=opt-b3lyp-pople.chk #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 amisulbrom CONF54 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 79 32 32 19 16 16 16 16 14 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 78.9183361 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 1 0 0 0 0 2 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 24.5000000 13.6000000 13.6000000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1331 A 1173 A 1173 1737 1331 117 117 3554.0916789017 39 39 39 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 -0.0612520097 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.578253 0.000000 7.605529 5.380131 0.000000 6.956802 5.509632 5.758736 0.000000 6.629274 1.452649 5.591025 4.911934 0.000000 5.884258 1.450643 6.413903 6.918037 2.531277 0.000000 7.616126 6.238233 1.450625 6.825986 6.700431 7.113954 0.000000 8.866829 5.836580 1.447664 6.228040 5.779446 6.841038 2.535541 0.000000 4.098171 1.715991 5.806423 4.893550 2.549384 2.563515 6.525008 6.569245 0.000000 6.523931 3.783947 1.789663 5.722460 4.271932 4.685880 2.510668 2.595031 4.369299 0.000000 6.396800 2.703581 2.717227 4.960429 2.955924 3.814603 3.757461 3.172223 3.473043 1.351061 0.000000 7.193524 5.517485 1.625989 4.415949 5.555599 6.767953 2.536944 2.524723 5.564982 2.699256 3.110342 0.000000 5.398334 2.756541 3.931165 6.620137 3.892745 3.100373 4.238462 4.704766 3.356015 2.185440 2.272156 4.637117 0.000000 4.110728 2.713880 5.412965 3.594842 3.037292 3.878036 6.195553 6.246210 1.423673 4.334139 3.484395 4.794228 3.978173 0.000000 2.906741 2.759358 6.382144 5.900571 3.892907 3.047763 6.815035 7.336059 1.436583 4.903353 4.333663 6.218682 3.480952 2.318030 0.000000 2.945129 3.830682 5.823457 4.098838 4.402290 4.784477 6.334154 6.886419 2.287186 4.877237 4.360155 5.098342 4.437176 1.408838 2.303022 0.000000 1.894007 3.805168 6.391778 5.507011 4.758922 4.348251 6.712277 7.506224 2.247836 5.180177 4.780502 5.972030 4.140277 2.281159 1.359440 1.440584 0.000000 5.705322 1.787510 3.771620 5.608913 2.637204 2.649526 4.518338 4.340611 2.704101 2.058317 1.314564 4.223351 1.355115 3.217703 3.384815 4.056695 4.104646 0.000000 5.361970 3.278902 5.223191 2.349969 2.978332 4.638826 6.234390 5.852864 2.556513 4.472225 3.489078 4.368243 4.706333 1.392154 3.685960 2.448162 3.616288 3.681610 0.000000 3.437686 3.281906 7.279074 7.339054 4.579174 2.857125 7.593827 8.178229 2.573423 5.644767 5.163839 7.370698 3.772665 3.744360 1.487230 3.760562 2.576126 3.981537 5.064121 0.000000 3.490678 5.060258 6.059692 3.628000 5.423742 6.126351 6.522935 7.167004 3.611626 5.500609 5.114192 5.018524 5.491229 2.432743 3.676736 1.396451 2.605362 5.101029 2.847743 5.102101 0.000000 5.610717 4.617436 5.451567 1.363370 4.325746 5.975679 6.385941 6.160077 3.732405 5.102514 4.356892 4.240498 5.660014 2.350068 4.607128 2.735598 4.146324 4.763388 1.384224 6.070670 2.395164 0.000000 4.875704 5.381393 5.877354 2.361297 5.390472 6.634485 6.544579 6.818981 4.177648 5.599602 5.109269 4.591615 6.032085 2.776796 4.647282 2.398256 3.803180 5.399313 2.456527 6.128199 1.389231 1.391996 0.000000 5.952247 3.805693 2.854482 6.648776 4.698697 4.357831 2.956161 3.754855 4.308950 1.360777 2.229793 3.800645 1.318852 4.576134 4.472112 4.912314 4.832254 2.083297 5.092021 4.936340 5.707918 5.813611 6.119293 0.000000 7.809458 5.489230 2.668840 3.494475 5.142718 6.856559 3.883853 2.906004 5.614045 3.464479 3.322551 1.481321 5.318142 4.727502 6.543016 5.300118 6.376444 4.542143 3.901864 7.779056 5.175581 3.713572 4.415266 4.731429 0.000000 5.963818 5.450243 2.638936 4.201336 5.720469 6.672626 3.019865 3.862336 5.065391 3.124267 3.515549 1.479605 4.531448 4.166836 5.469731 4.090302 4.956608 4.294378 4.004591 6.695873 3.843309 3.699116 3.633045 3.834274 2.497566 0.000000 6.286809 3.102323 5.296266 2.582294 2.345097 4.479907 6.470759 5.665642 2.918849 4.534514 3.360588 4.582330 4.868764 2.183206 4.258263 3.444031 4.462322 3.651853 1.079253 5.490304 3.926375 2.146553 3.424056 5.287455 3.872168 4.555902 0.000000 4.073550 3.202056 6.867214 7.754281 4.621034 2.573988 7.100410 7.719624 2.998672 5.164470 4.827792 7.194085 3.094753 4.218170 2.148609 4.346901 3.239935 3.564491 5.468383 1.092442 5.685766 6.528144 6.659900 4.293087 7.711153 6.646169 5.803660 0.000000 2.912532 4.343902 7.954986 7.964319 5.626536 3.930176 8.123009 8.960344 3.440350 6.392249 6.047259 7.999537 4.528920 4.410751 2.111702 4.095543 2.714611 4.906163 5.785967 1.090022 5.311229 6.642986 6.488131 5.583866 8.507205 7.171556 6.336153 1.768850 0.000000 4.262359 3.323220 7.966659 7.626146 4.454663 2.636389 8.409971 8.741463 2.812913 6.289445 5.628007 8.049285 4.432629 4.104195 2.136791 4.345306 3.317810 4.428197 5.316466 1.091380 5.701659 6.423781 6.623337 5.682174 8.299255 7.471550 5.595944 1.764223 1.773101 0.000000 3.182861 5.959442 6.681936 4.509241 6.441020 6.919101 6.949896 7.887942 4.446029 6.202813 5.980946 5.642185 6.123186 3.418354 4.211715 2.160013 2.940179 5.920197 3.930776 5.515295 1.083054 3.383940 2.151786 6.278958 5.958240 4.313422 5.009354 6.124026 5.517361 6.192708 0.000000 5.572432 6.439745 6.373576 2.577744 6.382877 7.711051 6.979578 7.301564 5.260120 6.352325 5.964822 4.936564 6.973526 3.858693 5.680891 3.394222 4.741491 6.371483 3.417310 7.151864 2.162987 2.143537 1.082792 6.935035 4.720497 3.966780 4.287622 7.688869 7.446606 7.666708 2.506184 0.000000 6.240220 4.821658 3.129138 7.468780 5.771093 5.242042 2.705911 4.100455 5.214396 2.148704 3.253058 4.212991 2.153902 5.455528 5.167834 5.591644 5.405784 3.143690 6.023923 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7.825572 8.159886 4.136394 3.352685 5.240852 2.414509 3.102484 3.654311 1.768414 1.780648 0.000000 C13H13BrFN5O4S2 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 0 453.2026031999999 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;1;4;9;10;11;12;13;5;6;7;8;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nBr0S0S0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8745,.8002,-1.6794;.4253,-2.1334,1.5786;-3.6658,-.1034,-1.2653;-.9995,3.0605,2.7401;-.2446,-1.7924,2.8216;1.1428,-3.385,1.4266;-3.6171,-.099,-2.7151;-4.8018,-.6267,-.5363;1.5194,-.8564,1.2369;-2.2898,-1.1804,-.8787;-1.8282,-1.2286,.3901;-3.2264,1.342,-.664;-.4544,-2.3579,-1.0241;1.0621,.4903,1.3027;2.4916,-.951,.1835;1.7715,1.2312,.3369;2.6443,.2987,-.3294;-.7413,-1.952,.2365;.117,1.0832,2.1353;3.213,-2.2076,-.1519;1.553,2.6039,.2027;-.0752,2.4416,1.9518;.6119,3.2158,1.0211;-1.4547,-1.8509,-1.7183;-3.4969,1.6198,.7656;-1.9639,1.9117,-1.1844;-.4406,.5437,2.8855;2.5673,-2.9227,-.6668;4.0528,-1.9725,-.8057;3.5945,-2.6917,.7488;2.1055,3.1823,-.5275;.4013,4.2755,.9495;-1.6271,-1.9315,-2.7797;-3.4879,2.704,.8757;-2.7344,1.1752,1.406;-4.4815,1.2482,1.0387;-1.8854,1.7425,-2.2568;-1.1007,1.4852,-.6661;-1.9987,2.9853,-1.0039; 0.2064982 0.1179701 0.1095140 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= 1173 RedAO= T EigKep= 1.02D-06 NBF= 1173 NBsUse= 1169 1.00D-06 EigRej= 9.44D-07 NBFU= 1169 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= 1291 1291 1291 1291 1291 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -4548.50534368573 -4548.68919123454 -0.183847548809 -4548.68186075148 0.007330483058 -4548.69448935859 -0.012628607114 -4548.69477672710 -0.000287368510 -4548.69480584106 -0.000029113957 -4548.69481151513 -0.000005674077 -4548.69481195978 -0.000000444643 -4548.69481200751 -0.000000047738 -4548.69481201053 -0.000000003020 -4548.69481201114 -0.000000000608 -4548.69481201058 0.000000000566 -4548.69481201 12 4.539211682613e+03 -1.790450340253e+04 5.262565294665e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412012073 LenY= 1410239181 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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4.32270 4.32832 4.34228 4.34917 4.35660 4.35953 4.37067 4.37788 4.38679 4.39702 4.40140 4.40643 4.41860 4.42859 4.43948 4.44380 4.45104 4.46245 4.47055 4.47979 4.48150 4.48629 4.50629 4.52651 4.53482 4.54133 4.54910 4.55537 4.57126 4.57857 4.58908 4.59933 4.60169 4.61045 4.62456 4.64728 4.64933 4.65711 4.66235 4.68355 4.69162 4.69981 4.71845 4.72434 4.73263 4.74264 4.75359 4.76824 4.78477 4.81579 4.81705 4.82367 4.84058 4.84229 4.87002 4.88046 4.89249 4.91190 4.91691 4.93132 4.93596 4.95043 4.96378 4.97651 4.99094 5.00514 5.01184 5.01885 5.02956 5.03608 5.03859 5.04654 5.04677 5.05066 5.05625 5.06864 5.08458 5.09073 5.09966 5.11009 5.12803 5.13485 5.15598 5.16112 5.18758 5.19008 5.20432 5.21390 5.21929 5.23813 5.24810 5.25699 5.26148 5.27646 5.29499 5.31911 5.33279 5.37473 5.38902 5.40731 5.41186 5.44530 5.45871 5.46933 5.49409 5.50845 5.54008 5.57017 5.59423 5.64085 5.67290 5.67984 5.69804 5.71245 5.73075 5.74537 5.75396 5.79922 5.81500 5.82223 5.82861 5.83509 5.84647 5.85353 5.86790 5.87403 5.90159 5.92249 5.92941 5.94814 5.95994 5.99871 6.01950 6.07018 6.10052 6.10832 6.12694 6.19739 6.32919 6.41035 6.46505 6.51910 6.53353 6.53904 6.62650 6.64476 6.66282 6.67307 6.69681 6.74452 6.74922 6.86294 6.91740 6.94229 7.05825 7.12624 7.15025 7.16901 7.18364 7.20016 7.21466 7.25524 7.26719 7.27301 7.29564 7.30367 7.31701 7.33731 7.33897 7.34938 7.35993 7.36338 7.37108 7.37784 7.38718 7.39035 7.42300 7.43295 7.44291 7.46605 7.49758 7.51089 7.55797 7.57119 7.60224 7.60554 7.63122 7.65364 7.66292 7.68179 7.70741 7.73751 7.75074 7.79834 7.80955 7.83455 7.84800 7.88376 7.88662 7.93586 7.95401 7.95567 7.98278 7.99510 8.00004 8.01407 8.05210 8.05637 8.06800 8.08585 8.09623 8.10159 8.10922 8.14640 8.16063 8.25543 8.27455 8.35152 8.38872 8.40007 8.52302 8.61590 8.71560 8.78753 8.79890 8.80875 8.94484 9.00851 9.04253 9.17804 9.22612 9.37231 10.14029 10.38381 10.41190 10.42960 10.44532 10.48134 10.48424 10.52017 10.54146 10.54925 10.62041 10.65763 10.67768 10.73661 10.76027 10.81447 10.90514 10.97565 11.02420 11.07561 11.15055 11.23946 11.37309 11.51725 12.21875 14.30881 14.32995 14.33720 14.34624 14.35505 14.36369 14.39251 14.41751 14.42240 14.44720 14.45448 14.46126 14.46294 14.48613 14.51500 14.52859 14.62222 14.65176 14.77729 14.79049 17.82677 17.83682 17.95776 17.98833 18.25499 18.27475 19.34035 19.35943 19.40464 19.48348 19.74646 24.18572 24.32014 24.33136 24.42699 24.60424 24.93857 24.94791 25.10052 25.11201 25.38621 25.43939 25.54586 25.79584 35.84354 35.97157 36.07151 36.21665 36.32333 48.30994 50.03667 50.07835 50.16550 50.17964 67.04614 190.24324 190.27179 289.85273 290.03893 290.454371021 .19463 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 Br S S F O O O O N 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 -0.183177 0.747740 1.120676 -0.536527 -0.499329 -0.576285 -0.567137 -0.627404 -0.717852 -0.184461 -0.586638 -0.524153 -0.875688 0.471217 0.950658 0.405101 -0.252789 0.770827 -0.253187 -0.266737 -0.270940 0.232240 -0.556227 0.549855 -0.173797 -0.225978 0.197940 0.189347 0.162092 0.179179 0.166335 0.171625 0.241434 0.175822 0.231189 0.175881 0.186052 0.384442 0.168655 -0.00000 1.6204 6.3011 -3.4116 7.3463 -192.2285 -176.1778 -189.4741 -7.3840 -4.7690 6.0826 -6.2683 9.7823 -3.5140 -7.3840 -4.7690 6.0826 178.9652 109.0087 -71.8488 6.5647 28.9660 23.8457 42.3671 7.1183 -59.0334 -5.9392 -7329.1205 -3513.1557 -2521.2324 -181.2760 -400.6189 113.2889 -2.3260 -226.8366 14.5907 -1643.0772 -1613.4630 -1063.3806 2.7945 -46.8714 52.6301 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON24 APULGAR 2024-10-09T00:00:00.000 0 Single Point amisulbrom CONF54 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4548.694812 RMSD=6.120e-09 Dipole=0.4634761,2.8510259,0.102563 Quadrupole=-2.6223394,0.6695528,1.9527866,-4.1197778,-6.9447616,5.7540702 PG=C01 [X(C13H13Br1F1N5O4S2)] 0 3.6969957504 1.7097527272 -0.5914795872 0 0.3432796428 -2.6365306777 0.3981222532 0 -3.7031410377 0.2828500467 -1.6142170942 0 -1.7443881072 1.2342859112 3.7169270762 0 -0.4600295292 -2.9860989306 1.5568652084 0 1.2064532124 -3.61007033 -0.2433733116 0 -3.536866302 0.9980666181 -2.8652688683 0 -4.8291550132 -0.5949563922 -1.3748869644 0 1.3117541007 -1.2943372429 0.8511131609 0 -2.2513744234 -0.7636758868 -1.6213929178 0 -1.8925962838 -1.3989481159 -0.4842592637 0 -3.478972213 1.2727439594 -0.3439031204 0 -0.2899967204 -1.6109999424 -2.080943677 0 0.7026823861 -0.180827764 1.4960735606 0 2.3713060078 -0.8054071191 0.0132183844 0 1.4012101615 0.9773244889 1.1016540745 0 2.4244589973 0.5419804546 0.1858371601 0 -0.7226905146 -1.8904349147 -0.8275372131 0 -0.367783336 -0.1265497064 2.3844713252 0 3.2537905173 -1.6934857909 -0.7895215436 0 1.0420387786 2.2251715855 1.6154145554 0 -0.6952551848 1.1345124649 2.851974996 0 -0.025411242 2.3032045278 2.5010910633 0 -1.2806106865 -0.888490838 -2.5667783413 0 -3.894911436 0.8001465845 0.9969769952 0 -2.2499244799 2.0963195461 -0.3638275727 0 -0.9208741275 -0.9952448022 2.7073443657 0 2.7365758284 -2.1017896801 -1.6608458549 0 4.1126552579 -1.1204835501 -1.139047054 0 3.6121904713 -2.5329204058 -0.1911833958 0 1.5841643969 3.1176397892 1.32799993 0 -0.3467131142 3.2484175674 2.9203466395 0 -1.3556178282 -0.4498562795 -3.5491029231 0 -4.0163884419 1.6906353749 1.6133178029 0 -3.1422645931 0.1444116428 1.4361132912 0 -4.8506283662 0.2860149134 0.932075805 0 -2.065526518 2.4777363008 -1.3665816297 0 -1.3896774362 1.5219145505 -0.0094191016 0 -2.4193334825 2.940665735 0.3030906968