Gaussian 16 GINC-BELVIS27 VALENTIN Optimization Fipronil/ CONF1 water EM64L-G16RevC.01 28-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 108 108 620 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(C12H4Cl2F6N4OS)] C1[X(C12H4Cl2F6N4OS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 433.11601919999987 0 1 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;7;8;9;11;12;13;14;10;3;27;28;29;30/rA:30nCl0Cl0S0F0F0F0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3416,2.1665,1.9739;-.6887,-2.1504,-1.125;3.9352,.899,.0608;-5.8788,-1.2684,-.342;-6.0702,.768,.3147;-5.5581,.3381,-1.7317;4.2934,-1.5891,-.6054;5.4416,-.1701,-1.7636;3.3395,-.4298,-2.1573;3.802,2.1639,-.7369;.2025,.0223,.6529;.7152,-.633,1.7118;.8382,1.3174,-1.2259;3.6627,-1.3757,3.3426;-1.1809,-.001,.4038;1.1348,.6389,-.1171;2.3489,.3506,.5001;2.0018,-.4263,1.6261;-2.0153,.9587,.9596;-1.7244,-.9736,-.4292;-3.8938,-.0282,-.1278;-3.3759,.9525,.701;-3.0788,-.9958,-.6996;-5.3589,-.0446,-.4656;4.2634,-.412,-1.2112;2.9042,-.9615,2.5819;-4.0047,1.7107,1.1446;-3.4823,-1.7581,-1.3521;1.5597,1.8919,-1.6327;-.1117,1.6129,-1.3955; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-4977074/Gau-5262.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-4977074/" chk=/home/valentin/Almacen/Insecticides/G2/Fipronil/gaussian/water/CONF1/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Fipronil/ CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 32 19 19 19 19 19 19 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 1 1 1 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 5 6 7 8 9 11 11 11 12 13 13 13 14 15 15 16 17 18 19 20 21 21 21 22 23 19 20 10 17 25 24 24 24 25 25 25 12 15 16 18 16 29 30 26 19 20 17 18 26 22 23 22 23 24 27 28 1.7151 1.7151 1.5014 1.735 1.8559 1.3354 1.3323 1.3377 1.3242 1.3235 1.3224 1.3467 1.4058 1.3574 1.3059 1.3334 1.008 1.0092 1.1514 1.3879 1.391 1.3922 1.4114 1.4192 1.385 1.3813 1.3845 1.3883 1.5036 1.0803 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 17 12 12 15 11 16 16 29 11 11 19 11 11 13 3 3 16 12 12 17 1 1 15 2 2 15 22 22 23 19 19 21 20 20 21 4 4 4 5 5 6 3 3 3 7 7 8 3 3 3 11 11 11 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 17 25 25 15 16 16 18 29 30 30 19 20 20 13 17 17 16 18 18 17 26 26 15 22 22 15 23 23 23 24 24 21 27 27 21 28 28 5 6 21 6 21 21 7 8 9 8 9 9 108.6448 104.283 96.4287 120.3931 113.9265 125.6577 104.2698 117.7989 119.8763 116.0448 120.6067 120.1453 119.2335 123.3745 104.6839 131.9177 128.291 126.9355 104.6655 112.4462 121.5013 126.0491 119.1901 119.9609 120.8487 119.1227 120.1069 120.7702 121.3785 120.439 118.1567 118.8389 119.4739 121.6867 118.929 119.6924 121.3779 107.2677 106.9668 111.6257 107.4779 112.4595 110.772 108.5614 108.3227 112.1059 109.4643 109.3379 109.0136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A50 A51 14 14 26 26 18 18 7 7 -1 -2 178.9605 estimate D2E/DX2|estimate D2E/DX2 181.5414 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 10 10 25 25 10 10 10 17 17 17 15 16 12 12 16 16 12 12 15 15 11 11 29 29 30 30 11 11 20 20 11 11 19 19 11 11 13 13 3 3 16 16 1 1 15 15 2 2 15 15 23 23 24 24 22 22 24 24 22 22 22 23 23 23 3 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 17 17 17 17 25 25 25 25 25 25 12 12 15 15 15 15 16 16 16 16 18 18 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 24 24 16 18 16 18 7 8 9 7 8 9 18 18 19 20 19 20 13 17 13 17 17 26 11 17 11 17 1 22 1 22 2 23 2 23 3 18 3 18 12 26 12 26 21 27 21 27 21 28 21 28 19 27 19 27 20 28 20 28 4 5 6 4 5 6 22.8143 -152.8166 -84.6458 99.7233 -175.2221 65.9962 -54.3306 -64.0806 177.1376 56.8109 178.7747 0.411 89.4479 -91.9484 -92.393 86.2107 178.5753 0.1641 0.3125 -178.0988 -0.834 179.7928 168.1383 -13.9273 17.057 -165.0086 -0.7819 179.0061 -179.3982 0.3898 0.8725 -178.9729 179.4953 -0.3501 -177.0171 -0.6259 4.7659 -178.8428 177.4059 -3.2552 0.9494 -179.7117 179.5983 -0.1545 -0.188 -179.9408 -179.7337 -0.0303 0.1102 179.8136 -0.0585 179.6886 -178.1762 1.5709 0.0968 -179.6014 178.2562 -1.442 -133.5915 -12.9672 107.3231 48.2312 168.8554 -70.8542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 646 A 620 A 1016 646 2990.2467552423 30 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= 620 RedAO= T EigKep= 2.09D-06 NBF= 620 NBsUse= 615 1.00D-06 EigRej= 9.39D-07 NBFU= 615 Berny optimization. local minimum Step number 20 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00317 0.00728 0.01154 0.01334 0.01540 0.01697 0.01872 0.02077 0.02184 0.02241 0.02251 0.02276 0.02288 0.02302 0.02331 0.02380 0.02415 0.02765 0.02944 0.04688 0.07449 0.08893 0.08924 0.10704 0.10804 0.10982 0.11611 0.14139 0.14899 0.15992 0.16002 0.16099 0.17484 0.22163 0.23299 0.23564 0.23687 0.24747 0.24921 0.24971 0.24984 0.24993 0.25006 0.25024 0.25055 0.25210 0.25241 0.25446 0.25592 0.25897 0.27428 0.29056 0.31034 0.32493 0.32787 0.33402 0.34159 0.35852 0.35990 0.40445 0.42815 0.43684 0.44022 0.44510 0.45826 0.46303 0.46827 0.47899 0.47986 0.48394 0.49457 0.50347 0.53291 0.56451 0.57509 0.57601 0.58303 0.60411 0.60867 0.61393 0.64400 0.73349 1.33448 -2.85667858e-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 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 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 3.29905 3.29829 2.87402 3.32055 3.62043 2.55601 2.54788 2.56572 2.52525 2.52567 2.52201 2.58690 2.68119 2.58425 2.49991 2.54072 1.91298 1.91258 2.18442 2.64151 2.64456 2.64858 2.68631 2.68311 2.62479 2.62077 2.62701 2.63221 2.84894 2.04240 2.04408 1.87689 1.81090 1.68767 2.09671 1.98092 2.20539 1.82020 2.03513 2.07445 2.03110 2.10141 2.10238 2.07935 2.16125 1.83231 2.28920 2.21761 2.22849 1.83394 1.95730 2.10650 2.21926 2.08643 2.08631 2.11044 2.08549 2.08874 2.10895 2.12846 2.09022 2.06400 2.06884 2.09926 2.11509 2.07028 2.09978 2.11312 1.87023 1.85859 1.95384 1.86413 1.96617 1.94466 1.90385 1.89556 1.94880 1.90655 1.90935 1.89931 3.12349 3.16347 0.37370 -2.66975 -1.48946 1.75027 -3.01739 1.18939 -0.90500 -1.09850 3.10828 1.01390 -3.11777 0.00518 1.57316 -1.57897 -1.54721 1.58384 3.11686 0.00350 -0.04474 3.12508 -0.01197 -3.13779 2.88817 -0.28965 0.31405 -2.86377 -0.00432 3.13771 -3.13552 0.00652 0.00109 -3.14024 3.13228 -0.00905 -3.07131 -0.01011 0.10143 -3.12055 3.07487 -0.08374 0.01434 3.13892 -3.14020 -0.00152 0.00095 3.13962 -3.13732 0.00534 0.00400 -3.13652 -0.00620 3.13834 -3.11293 0.03161 0.00375 -3.13892 3.11098 -0.03169 -2.40424 -0.29502 1.79972 0.77094 2.88016 -1.30829 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00001 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 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00005 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00004 0.00006 0.00003 0.00003 0.00003 -0.00001 -0.00008 -0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00006 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00004 -0.00004 -0.00004 0.00000 0.00002 -0.00002 -0.00003 0.00017 0.00013 0.00018 0.00001 -0.00004 0.00003 0.00003 -0.00000 -0.00003 0.00004 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00004 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00010 0.00002 -0.00035 0.00007 -0.00030 -0.00049 -0.00051 -0.00051 -0.00046 -0.00048 -0.00048 -0.00027 0.00007 0.00008 0.00003 -0.00031 -0.00036 0.00007 -0.00008 0.00044 0.00029 -0.00004 0.00008 0.00019 0.00039 -0.00073 -0.00053 -0.00004 -0.00005 0.00001 0.00000 -0.00002 0.00009 -0.00007 0.00004 -0.00025 0.00005 -0.00042 -0.00012 0.00030 0.00017 -0.00001 -0.00013 -0.00004 -0.00002 -0.00003 -0.00001 0.00006 0.00004 -0.00005 -0.00006 0.00002 0.00001 -0.00006 -0.00008 0.00001 0.00003 0.00010 0.00012 0.00050 0.00049 0.00052 0.00042 0.00041 0.00044 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 0.00000 -0.00005 -0.00003 -0.00001 0.00000 -0.00001 -0.00004 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00003 0.00004 0.00002 0.00001 -0.00003 0.00002 0.00004 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00008 0.00000 -0.00007 -0.00004 -0.00011 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00006 0.00001 -0.00010 -0.00009 -0.00004 -0.00003 -0.00008 -0.00002 -0.00014 -0.00008 0.00001 -0.00008 -0.00012 -0.00020 -0.00019 -0.00027 0.00001 0.00002 0.00000 0.00001 0.00004 -0.00003 0.00005 -0.00002 -0.00003 0.00003 0.00003 0.00009 0.00004 0.00013 -0.00002 0.00008 0.00001 0.00001 -0.00000 -0.00000 -0.00006 -0.00003 0.00001 0.00004 -0.00001 -0.00001 0.00003 0.00003 0.00000 -0.00003 -0.00003 -0.00006 -0.00000 0.00000 -0.00000 0.00003 0.00004 0.00003 -0.00002 -0.00003 -0.00000 -0.00006 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00006 0.00003 0.00002 -0.00001 -0.00001 -0.00007 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00000 0.00002 -0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00017 0.00014 0.00020 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00002 -0.00042 0.00003 -0.00042 -0.00046 -0.00050 -0.00050 -0.00046 -0.00049 -0.00049 -0.00020 0.00008 -0.00002 -0.00006 -0.00035 -0.00039 -0.00001 -0.00010 0.00030 0.00021 -0.00003 -0.00001 0.00007 0.00019 -0.00092 -0.00080 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00006 -0.00002 0.00002 -0.00029 0.00008 -0.00039 -0.00003 0.00034 0.00031 -0.00003 -0.00006 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00004 -0.00002 0.00002 -0.00000 -0.00003 -0.00005 0.00002 0.00001 0.00007 0.00005 0.00050 0.00049 0.00052 0.00045 0.00044 0.00047 3.29903 3.29826 2.87402 3.32049 3.62042 2.55601 2.54786 2.56573 2.52523 2.52568 2.52206 2.58693 2.68120 2.58424 2.49991 2.54065 1.91296 1.91257 2.18442 2.64150 2.64457 2.64861 2.68634 2.68311 2.62480 2.62077 2.62700 2.63220 2.84894 2.04240 2.04408 1.87690 1.81091 1.68765 2.09672 1.98091 2.20539 1.82021 2.03530 2.07459 2.03130 2.10141 2.10236 2.07937 2.16128 1.83232 2.28917 2.21763 2.22851 1.83393 1.95730 2.10649 2.21927 2.08645 2.08631 2.11042 2.08550 2.08875 2.10894 2.12847 2.09025 2.06396 2.06884 2.09925 2.11509 2.07028 2.09978 2.11313 1.87023 1.85858 1.95382 1.86415 1.96618 1.94466 1.90384 1.89557 1.94883 1.90658 1.90932 1.89929 3.12349 3.16346 0.37373 -2.67017 -1.48943 1.74986 -3.01785 1.18889 -0.90549 -1.09896 3.10779 1.01340 -3.11798 0.00527 1.57314 -1.57903 -1.54756 1.58346 3.11685 0.00340 -0.04444 3.12529 -0.01200 -3.13780 2.88824 -0.28946 0.31314 -2.86456 -0.00436 3.13769 -3.13551 0.00653 0.00111 -3.14017 3.13226 -0.00903 -3.07160 -0.01004 0.10104 -3.12058 3.07521 -0.08343 0.01432 3.13886 -3.14022 -0.00153 0.00092 3.13961 -3.13732 0.00536 0.00397 -3.13655 -0.00619 3.13833 -3.11296 0.03156 0.00377 -3.13891 3.11105 -0.03163 -2.40374 -0.29453 1.80024 0.77139 2.88060 -1.30782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001780 0.000448 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.130529e-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 1 2 3 3 3 4 5 6 7 8 9 11 11 11 12 13 13 13 14 15 15 16 17 18 19 20 21 21 21 22 23 19 20 10 17 25 24 24 24 25 25 25 12 15 16 18 16 29 30 26 19 20 17 18 26 22 23 22 23 24 27 28 1.7458 1.7454 1.5209 1.7572 1.9158 1.3526 1.3483 1.3577 1.3363 1.3365 1.3346 1.3689 1.4188 1.3675 1.3229 1.3445 1.0123 1.0121 1.1559 1.3978 1.3994 1.4016 1.4215 1.4198 1.389 1.3869 1.3902 1.3929 1.5076 1.0808 1.0817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 17 12 12 15 11 16 16 29 11 11 19 11 11 13 3 3 16 12 12 17 1 1 15 2 2 15 22 22 23 19 19 21 20 20 21 4 4 4 5 5 6 3 3 3 7 7 8 3 3 3 11 11 11 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 17 25 25 15 16 16 18 29 30 30 19 20 20 13 17 17 16 18 18 17 26 26 15 22 22 15 23 23 23 24 24 21 27 27 21 28 28 5 6 21 6 21 21 7 8 9 8 9 9 107.5377 103.7571 96.6964 120.1324 113.4985 126.3593 104.2899 116.6043 118.8572 116.3733 120.4019 120.4572 119.1381 123.8307 104.9834 131.1615 127.0596 127.6831 105.0769 112.1453 120.6933 127.1543 119.5437 119.537 120.9193 119.4898 119.676 120.8342 121.9517 119.7608 118.2583 118.5357 120.2785 121.1855 118.6186 120.3085 121.073 107.1564 106.4895 111.947 106.8069 112.653 111.4207 109.0826 108.6075 111.6582 109.2372 109.3977 108.8226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 14 26 18 7 -1 178.9626 -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 10 10 25 25 10 10 10 17 17 17 15 16 12 12 16 16 12 12 15 15 11 11 29 29 30 30 11 11 20 20 11 11 19 19 11 11 13 13 3 3 16 16 1 1 15 15 2 2 15 15 23 23 24 24 22 22 24 24 22 22 22 23 23 3 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 17 17 17 17 25 25 25 25 25 25 12 12 15 15 15 15 16 16 16 16 18 18 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 24 16 18 16 18 7 8 9 7 8 9 18 18 19 20 19 20 13 17 13 17 17 26 11 17 11 17 1 22 1 22 2 23 2 23 3 18 3 18 12 26 12 26 21 27 21 27 21 28 21 28 19 27 19 27 20 28 20 28 4 5 6 4 5 21.4117 -152.9656 -85.3395 100.2832 -172.8838 68.147 -51.8525 -62.9393 178.0915 58.092 -178.6351 0.2971 90.1352 -90.4685 -88.6489 90.7475 178.5831 0.2006 -2.5637 179.0538 -0.686 -179.7822 165.48 -16.5956 17.9939 -164.0817 -0.2478 179.7777 -179.6521 0.3734 0.0625 -179.9223 179.4664 -0.5183 -175.9733 -0.5793 5.8115 -178.7946 176.1773 -4.7978 0.8219 179.8468 -179.9201 -0.0873 0.0544 179.8872 -179.7554 0.3059 0.2293 -179.7094 -0.3555 179.8134 -178.3578 1.811 0.215 -179.8468 178.2462 -1.8156 -137.7528 -16.9033 103.1164 44.1715 165.021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0407122889 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433.11601919999987 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;7;8;9;11;12;13;14;10;3;27;28;29;30/rA:30nCl0Cl0S0F0F0F0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3416,2.1665,1.9739;-.6887,-2.1504,-1.125;3.9352,.899,.0608;-5.8788,-1.2684,-.342;-6.0702,.768,.3147;-5.5581,.3381,-1.7317;4.2934,-1.589,-.6054;5.4416,-.1701,-1.7636;3.3395,-.4298,-2.1573;3.802,2.1639,-.7369;.2025,.0223,.6529;.7152,-.633,1.7118;.8382,1.3174,-1.2259;3.6627,-1.3757,3.3426;-1.1809,-.0011,.4038;1.1348,.6389,-.1171;2.3489,.3506,.5001;2.0018,-.4263,1.6261;-2.0153,.9586,.9596;-1.7244,-.9736,-.4292;-3.8938,-.0282,-.1278;-3.3759,.9525,.701;-3.0788,-.9958,-.6996;-5.3589,-.0446,-.4656;4.2634,-.412,-1.2112;2.9042,-.9615,2.5818;-4.0047,1.7107,1.1446;-3.4823,-1.7581,-1.3521;1.5597,1.8918,-1.6327;-.1117,1.6129,-1.3955; 0.000000 5.353971 0.000000 5.754305 5.664405 0.000000 6.143895 5.322414 10.058560 0.000000 5.202728 6.288919 10.009532 2.148178 0.000000 5.903716 5.502024 9.677371 2.148286 2.152912 0.000000 7.246369 5.040428 2.600456 10.180600 10.667984 10.101207 0.000000 8.089526 6.473720 2.596214 11.461978 11.735423 11.011450 2.161744 0.000000 6.761717 4.500279 2.653362 9.432684 9.802477 8.940849 2.159183 2.154284 0.000000 5.814244 6.239423 1.501355 10.278823 10.025723 9.588284 3.787305 3.031537 2.993155 0.000000 2.954139 2.945417 3.879813 6.295789 6.325888 6.242640 4.573304 5.772747 4.235880 4.413045 0.000000 3.483686 3.510120 3.929591 6.935580 7.067979 7.221888 4.368848 5.884839 4.679575 4.831907 1.346688 0.000000 3.963812 3.790390 3.379670 7.251581 7.099418 6.490597 4.557462 4.867495 3.190083 3.120876 2.368856 3.528372 0.000000 6.282002 6.284439 4.002373 10.228769 10.416016 10.663489 4.003719 5.539944 5.589983 5.402835 4.600237 3.449487 6.008485 0.000000 2.681320 2.683094 5.206018 4.922631 4.950229 4.882167 5.788575 6.970145 5.213157 5.551360 1.405803 2.388615 2.910498 5.829832 0.000000 3.583102 3.481560 2.818085 7.271788 7.219117 6.891524 3.895970 4.681184 3.188303 3.134282 1.357357 2.266865 1.333357 4.734791 2.458335 0.000000 4.369171 4.257152 1.734960 8.427676 8.431533 8.216026 2.960622 3.867806 2.941461 2.632425 2.176825 2.259390 2.489211 3.575730 3.548627 1.392170 0.000000 4.245223 4.216596 2.818674 8.166143 8.264589 8.307338 3.403344 4.836077 4.012922 3.941294 2.094270 1.305917 3.539551 2.570284 3.435765 2.219234 1.411366 0.000000 1.715097 3.971317 6.018300 4.645473 4.110333 4.492236 6.981304 8.018354 6.349521 6.178295 2.426754 3.248764 3.612133 6.585384 1.387851 3.344324 4.430246 4.301055 0.000000 3.972583 1.715148 5.981475 4.165741 4.740523 4.256137 6.051715 7.333278 5.378222 6.362370 2.423915 3.263663 3.528490 6.588548 1.391035 3.297369 4.382835 4.290478 2.397239 0.000000 3.968314 3.971208 7.885974 2.350348 2.359387 2.340268 8.348251 9.478607 7.523322 8.025041 4.170265 4.999252 5.040639 8.423773 2.764593 5.072658 6.285639 6.163797 2.384350 2.385516 0.000000 2.689337 4.492594 7.339346 3.504894 2.728080 3.325313 8.184382 9.224023 7.428182 7.420099 3.697632 4.502522 4.648144 7.870258 2.411592 4.595054 5.759928 5.628216 1.385034 2.777521 1.384520 0.000000 4.490636 2.688226 7.305142 2.835866 3.617806 2.998626 7.396581 8.626120 6.606044 7.571705 3.692209 4.510106 4.579384 7.869676 2.410190 4.556996 5.719496 5.616559 2.775609 1.381311 1.388308 2.417845 0.000000 5.194067 5.165252 9.356698 1.335386 1.332348 1.337660 9.776014 10.878861 8.869734 9.427230 5.673078 6.479315 6.390371 9.882465 4.267681 6.538856 7.778120 7.661610 3.770581 3.751499 1.503622 2.507415 2.481609 0.000000 6.943330 5.249050 1.855884 10.215303 10.512088 9.863844 1.324192 1.323507 1.322435 2.659553 4.489398 4.602482 3.837009 4.693299 5.693618 3.476982 2.678701 3.628429 6.783249 6.064692 8.237722 7.992343 7.383094 9.658086 0.000000 5.308537 5.297393 3.298580 9.261891 9.416491 9.586770 3.532993 5.093883 4.788696 4.646368 3.462345 2.378322 4.894963 1.151391 4.728014 3.602238 2.522614 1.419209 5.524436 5.521755 7.377330 6.829379 6.823836 8.854663 4.066575 0.000000 2.826247 5.572760 8.054623 3.820616 2.417375 3.545498 9.099977 10.061205 8.332027 8.043049 4.559959 5.300231 5.406330 8.552605 3.384258 5.399613 6.529513 6.393533 2.134925 3.857767 2.157636 1.080341 3.403541 2.739996 8.855383 7.545822 0.000000 5.572042 2.830200 8.004802 2.646348 3.982022 2.974389 7.813310 9.073404 6.996450 8.295926 4.557148 5.317246 5.304858 8.557966 3.386296 5.346880 6.471591 6.381176 3.857073 2.134875 2.158855 3.402048 1.081515 2.691356 7.863082 7.543077 4.305743 0.000000 4.636899 4.653248 3.081673 8.184364 7.954302 7.286093 4.543670 4.397466 2.972048 2.429902 3.249819 4.274773 1.007972 6.312923 3.903986 2.011825 2.747208 4.023552 4.513437 4.521543 5.974233 5.539762 5.542991 7.278626 3.577025 5.264183 6.221669 6.230791 0.000000 3.629377 3.816823 4.359841 6.532255 6.256379 5.603680 5.502843 5.844090 4.082139 4.006832 2.612408 3.922131 1.009180 6.754816 2.642969 2.033924 3.352841 4.213704 3.098062 3.197525 4.313234 3.935298 4.011599 5.580716 4.824460 5.616258 4.649456 4.767193 1.711060 0.000000 C12H4Cl2F6N4OS 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 0 433.11601919999987 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;7;8;9;11;12;13;14;10;3;27;28;29;30/rA:30nCl0Cl0S0F0F0F0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3873,2.791,-.757;-.6728,-2.1293,1.2294;3.91,.5436,-.7553;-5.8755,-1.0424,.9486;-6.0937,.5992,-.4198;-5.5707,-1.3557,-1.1548;4.3005,-1.3458,.9883;5.4344,-1.5562,-.8401;3.3368,-2.0465,-.8124;3.7635,.5442,-2.2495;.1867,.5424,.3354;.7045,1.0918,1.4505;.8117,-.3479,-1.769;3.6564,2.0995,2.9236;-1.1956,.307,.2343;1.1135,.2294,-.6056;2.3294,.6078,-.0429;1.9887,1.1412,1.2186;-2.0432,1.2822,-.2724;-1.7248,-.9215,.6159;-3.9064,-.181,-.0028;-3.403,1.0482,-.3932;-3.0781,-1.1741,.5022;-5.3703,-.4882,-.1564;4.2578,-1.2291,-.33;2.8949,1.671,2.1737;-4.0423,1.8228,-.7914;-3.4704,-2.1365,.8013;1.5272,-.3783,-2.4783;-.1413,-.3418,-2.1009; 0.3469865 0.0842452 0.0797783 -101.58003 -101.57988 -89.00245 -24.75079 -24.74943 -24.74942 -24.73083 -24.72867 -24.72771 -19.13198 -14.43211 -14.37584 -14.35520 -14.34389 -10.46177 -10.44568 -10.29928 -10.27339 -10.27318 -10.26655 -10.26394 -10.24336 -10.23336 -10.22473 -10.21656 -10.21622 -9.49539 -9.49526 -8.07963 -7.26008 -7.25995 -7.25019 -7.25005 -7.24954 -7.24943 -6.04227 -6.04122 -6.03519 -1.36698 -1.34599 -1.27624 -1.27497 -1.25421 -1.25110 -1.11718 -1.07186 -0.97132 -0.95803 -0.94334 -0.91248 -0.89339 -0.87008 -0.84334 -0.80703 -0.78484 -0.76848 -0.74772 -0.72313 -0.70220 -0.66641 -0.65176 -0.64266 -0.63975 -0.63769 -0.61990 -0.61830 -0.61156 -0.59869 -0.58774 -0.55388 -0.54741 -0.53823 -0.51539 -0.51260 -0.50477 -0.49786 -0.49621 -0.49303 -0.49081 -0.48714 -0.47814 -0.47303 -0.47129 -0.46346 -0.45960 -0.45120 -0.45101 -0.44779 -0.44149 -0.43262 -0.42607 -0.41372 -0.40832 -0.40425 -0.40411 -0.39416 -0.37704 -0.36583 -0.35551 -0.35065 -0.34511 -0.33909 -0.32590 -0.31166 -0.29740 -0.28524 -0.27528 -0.25056 -0.07086 -0.06425 -0.05152 -0.04042 -0.01694 -0.01101 -0.00756 0.00073 0.00969 0.01240 0.01896 0.02587 0.02865 0.02910 0.03705 0.04151 0.04676 0.04958 0.05527 0.05606 0.05886 0.06170 0.06921 0.07160 0.07493 0.07959 0.08128 0.08570 0.08867 0.09146 0.09538 0.09925 0.10149 0.10567 0.10736 0.11253 0.11473 0.12142 0.12471 0.12767 0.12862 0.12993 0.13648 0.13943 0.14395 0.14542 0.14875 0.14987 0.15295 0.15952 0.16249 0.16695 0.16918 0.17116 0.17314 0.17959 0.18003 0.18329 0.18686 0.19056 0.19498 0.20049 0.20275 0.20445 0.20736 0.21121 0.21199 0.21580 0.22206 0.22406 0.22502 0.22931 0.23514 0.23751 0.23876 0.23979 0.24556 0.24641 0.24854 0.25201 0.25311 0.25787 0.26285 0.26378 0.26526 0.27369 0.27427 0.27887 0.28233 0.28687 0.29051 0.29457 0.29714 0.30110 0.30186 0.30377 0.30623 0.31280 0.31931 0.32369 0.32547 0.32866 0.33106 0.33446 0.33702 0.34057 0.34348 0.34545 0.34963 0.35638 0.35799 0.36288 0.36574 0.37110 0.37449 0.38228 0.38407 0.38716 0.39800 0.40036 0.40626 0.40978 0.41208 0.41384 0.41982 0.42603 0.43072 0.43590 0.44293 0.44838 0.45432 0.45706 0.46282 0.46423 0.46694 0.47964 0.48610 0.48968 0.49098 0.50414 0.51675 0.52020 0.53101 0.53273 0.53639 0.54976 0.55573 0.56331 0.57313 0.58424 0.59529 0.60327 0.60734 0.61504 0.62628 0.63154 0.63443 0.64213 0.64688 0.65690 0.67487 0.67699 0.67921 0.68366 0.68678 0.70021 0.70304 0.71592 0.71797 0.72949 0.73238 0.73725 0.75282 0.75804 0.75936 0.76867 0.77830 0.78372 0.80106 0.81344 0.82093 0.82511 0.83388 0.84194 0.84319 0.84766 0.85601 0.86346 0.86810 0.86957 0.87413 0.88665 0.89727 0.90269 0.90688 0.91293 0.92001 0.93017 0.93222 0.93788 0.93808 0.94844 0.95405 0.96040 0.97229 0.97633 0.98415 0.98462 0.99282 0.99572 1.00285 1.01083 1.01482 1.03306 1.03838 1.05250 1.05930 1.06109 1.06826 1.07948 1.08742 1.10387 1.11973 1.13662 1.14192 1.14968 1.16062 1.16348 1.18178 1.18886 1.20297 1.22910 1.23620 1.24361 1.26026 1.26342 1.28326 1.28682 1.29592 1.30861 1.31140 1.32870 1.32976 1.34196 1.35041 1.37008 1.37831 1.38796 1.39071 1.39606 1.39746 1.40291 1.41779 1.42068 1.42663 1.43011 1.44243 1.45327 1.45607 1.46715 1.47061 1.48188 1.48483 1.49115 1.49299 1.50376 1.51161 1.51465 1.53461 1.54645 1.54995 1.56470 1.58685 1.59005 1.59930 1.61726 1.63245 1.64049 1.64603 1.65463 1.66839 1.67258 1.68321 1.69743 1.71887 1.72454 1.74462 1.76527 1.77881 1.78934 1.79618 1.81177 1.82071 1.83169 1.84960 1.85016 1.87091 1.87167 1.89159 1.89518 1.90935 1.92529 1.93356 1.94764 1.95254 1.95625 1.96662 1.97119 1.98362 1.99084 2.00126 2.01031 2.05186 2.06181 2.06980 2.07757 2.09863 2.10312 2.10783 2.12374 2.14028 2.16265 2.17200 2.18416 2.20863 2.21402 2.23806 2.26868 2.28725 2.29957 2.30428 2.31605 2.34052 2.35315 2.37508 2.38966 2.44601 2.49941 2.50123 2.53255 2.54348 2.56387 2.58567 2.61529 2.62407 2.63257 2.66730 2.68027 2.68687 2.69902 2.71351 2.72654 2.74701 2.77063 2.77728 2.79097 2.80052 2.81101 2.82247 2.82902 2.83127 2.83928 2.85344 2.86612 2.87360 2.87721 2.88630 2.89701 2.92755 2.93908 2.94968 2.95868 2.97475 2.98963 3.00065 3.00260 3.03418 3.04557 3.06195 3.06973 3.10397 3.10574 3.13845 3.16354 3.17494 3.18858 3.23911 3.24909 3.33268 3.35156 3.38397 3.41720 3.43247 3.46986 3.50067 3.55295 3.57653 3.67576 3.69482 3.70354 3.71026 3.71260 3.71367 3.71661 3.73054 3.73570 3.74124 3.74607 3.75378 3.75602 3.76584 3.77809 3.77948 3.83859 3.85689 3.86552 3.87257 3.89142 3.91203 3.93327 3.96418 3.96803 3.97877 4.02593 4.03373 4.06869 4.09189 4.09792 4.11694 4.13838 4.18574 4.19117 4.19720 4.22475 4.27663 4.35733 4.59075 4.63090 4.69865 4.76854 4.83549 4.91241 4.92115 4.92566 4.94374 5.00996 5.05612 5.08538 5.13773 5.17176 5.44873 6.26625 6.30108 6.30568 6.32485 6.33915 6.34533 6.35301 6.35541 6.36593 6.37163 6.38899 6.40801 6.42673 6.47430 6.74134 6.76242 6.76562 6.77733 8.06072 9.82803 9.85787 17.38126 17.45192 17.50777 23.46297 23.47089 23.58162 23.70263 23.86543 23.92413 23.93069 24.02608 24.05791 24.07738 24.14541 24.50827 25.86776 25.93389 26.31504 26.35700 26.66687 26.83521 35.55517 35.59924 35.71020 35.88701 49.89339 66.72219 66.72808 66.73568 66.75686 66.78186 66.81390 189.21087 215.82909 215.86449 1-A. -7.2596 -2.6979 -4.1725 8.7972 -196.2625 -170.1721 -183.3810 -11.6477 -2.0532 -9.1841 -12.9906 13.0998 -0.1091 -11.6477 -2.0532 -9.1841 -49.2067 -59.6795 -67.8131 -38.7576 -35.7526 -13.9718 -89.8005 -56.4045 -25.7706 -20.0481 -12410.5107 -2083.2523 -1628.8227 -349.9331 -89.9691 -141.6481 -99.7515 -116.7061 -95.0937 -2306.1831 -2515.8870 -672.2712 -156.7493 -91.6970 -188.9199 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433.11601919999987 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;7;8;9;11;12;13;14;10;3;27;28;29;30/rA:30nCl0Cl0S0F0F0F0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3027,2.2221,1.8911;-.7671,-2.2691,-1.1201;3.9513,.9594,.0953;-5.944,-1.2608,-.3328;-6.1041,.7769,.4057;-5.6486,.411,-1.6868;4.4201,-1.5657,-.6354;5.5671,-.0831,-1.7468;3.4656,-.3898,-2.2031;3.7474,2.2274,-.7194;.1978,-.0264,.6103;.7066,-.6876,1.6956;.8842,1.2989,-1.2598;3.6214,-1.4221,3.3982;-1.1997,-.0295,.3653;1.1503,.611,-.1357;2.362,.3373,.5133;2.0081,-.4575,1.6375;-2.0147,.9697,.9051;-1.7783,-1.0251,-.43;-3.9286,-.0285,-.1184;-3.3833,.9797,.6683;-3.1431,-1.0347,-.6759;-5.4049,-.0236,-.4238;4.3707,-.3664,-1.2226;2.884,-.9979,2.6156;-4.0041,1.7562,1.0923;-3.5821,-1.811,-1.288;1.6152,1.9106,-1.6007;-.0676,1.5925,-1.4391; 0.000000 5.433711 0.000000 5.694211 5.845022 0.000000 6.214312 5.332640 10.150380 0.000000 5.229595 6.331696 10.061900 2.173299 0.000000 5.913369 5.597546 9.779282 2.171491 2.172529 0.000000 7.313111 5.257098 2.670239 10.373041 10.831992 10.314616 0.000000 8.108162 6.730028 2.662868 11.657263 11.899169 11.226687 2.179202 0.000000 6.805988 4.756093 2.709046 9.633164 9.987355 9.163856 2.179785 2.172194 0.000000 5.684915 6.384321 1.520866 10.307271 10.021076 9.618672 3.853235 3.115318 3.021667 0.000000 2.991257 2.992528 3.914844 6.335218 6.356227 6.296656 4.663622 5.864158 4.327341 4.409895 0.000000 3.541443 3.549862 3.975130 6.976677 7.084868 7.282578 4.471544 5.986607 4.785436 4.855460 1.368928 0.000000 3.945043 3.934117 3.370259 7.350948 7.203031 6.606674 4.593341 4.906759 3.225712 3.058054 2.392712 3.565442 0.000000 6.308593 6.355430 4.085296 10.268559 10.410433 10.730767 4.114381 5.661200 5.697701 5.503568 4.630478 3.454587 6.049232 0.000000 2.721806 2.722054 5.252025 4.950954 4.970454 4.919072 5.911336 7.088936 5.337740 5.544674 1.418823 2.416001 2.957749 5.863542 0.000000 3.566655 3.597300 2.832025 7.339753 7.276525 6.976434 3.959728 4.752379 3.261321 3.114177 1.367526 2.288439 1.344493 4.767416 2.486717 0.000000 4.345255 4.387807 1.757159 8.500595 8.478266 8.307555 3.029299 3.944235 3.020797 2.647868 2.196725 2.277849 2.500524 3.606114 3.583626 1.401568 0.000000 4.266818 4.311373 2.856963 8.231818 8.297535 8.392199 3.494580 4.925442 4.108388 3.973501 2.125561 1.322898 3.569653 2.575538 3.477289 2.240906 1.421537 0.000000 1.745781 4.018421 6.020751 4.684714 4.124302 4.498294 7.085801 8.100892 6.445384 6.117394 2.444236 3.282874 3.633053 6.610768 1.397825 3.351027 4.439531 4.330835 0.000000 4.019663 1.745382 6.086251 4.173536 4.760117 4.315207 6.225322 7.521678 5.571884 6.418346 2.446310 3.287362 3.630239 6.630899 1.399440 3.367494 4.459591 4.351193 2.411915 0.000000 3.999781 4.002341 7.944445 2.372037 2.378330 2.368826 8.504770 9.634420 7.690936 8.023105 4.190216 5.020969 5.121314 8.444562 2.771397 5.119015 6.332811 6.205709 2.388848 2.390415 0.000000 2.714377 4.538469 7.357026 3.546670 2.740958 3.316790 8.310997 9.331244 7.551722 7.370855 3.720221 4.534640 4.693790 7.892228 2.424546 4.619132 5.783249 5.663217 1.388977 2.793115 1.390156 0.000000 4.536860 2.714141 7.409603 2.830881 3.635852 3.064166 7.581969 8.827226 6.813483 7.623770 3.719228 4.534868 4.691081 7.906124 2.423086 4.629647 5.796820 5.676223 2.791087 1.386853 1.392907 2.433554 0.000000 5.218229 5.199630 9.422027 1.352581 1.348281 1.357718 9.947558 11.051617 9.054615 9.429662 5.697329 6.502576 6.480833 9.901381 4.278588 6.592162 7.831578 7.706436 3.774362 3.762361 1.507593 2.507187 2.490270 0.000000 6.970156 5.479799 1.915849 10.391612 10.662137 10.060115 1.336303 1.336528 1.334588 2.714651 4.570382 4.695166 3.863972 4.798688 5.802104 3.536597 2.746489 3.710844 6.861913 6.234768 8.379240 8.093991 7.563288 9.814190 0.000000 5.331183 5.376066 3.364834 9.311051 9.424447 9.659181 3.640180 5.202500 4.891565 4.719105 3.490065 2.384017 4.928812 1.155943 4.762179 3.628194 2.544550 1.419840 5.549289 5.568917 7.404417 6.854347 6.867398 8.882155 4.164209 0.000000 2.855246 5.619253 8.057114 3.859595 2.416763 3.498215 9.218856 10.151386 8.441650 7.974292 4.589735 5.341042 5.444008 8.577091 3.403185 5.421009 6.547971 6.429888 2.147366 3.873905 2.157922 1.080791 3.414217 2.725571 8.944346 7.573023 0.000000 5.618539 2.856904 8.144968 2.606550 3.990864 3.060521 8.032484 9.322168 7.247538 8.387637 4.590824 5.343851 5.442444 8.602387 3.403352 5.439594 6.572057 6.452889 3.872765 2.146506 2.159978 3.413875 1.081679 2.695256 8.083185 7.596626 4.309190 0.000000 4.561188 4.834943 3.039502 8.295045 8.056032 7.417488 4.569947 4.428705 3.013116 2.328755 3.263416 4.294433 1.012305 6.334115 3.943719 2.012820 2.739020 4.030926 4.510098 4.637350 6.057323 5.567839 5.672045 7.376229 3.594505 5.276979 6.233221 6.400016 0.000000 3.607227 3.937377 4.348216 6.625486 6.364574 5.710013 5.546191 5.886616 4.122757 3.933859 2.625123 3.952791 1.012096 6.789398 2.677312 2.036046 3.360146 4.239838 3.110327 3.285785 4.390745 3.976246 4.116211 5.668258 4.856231 5.644682 4.683002 4.894683 1.720275 0.000000 C12H4Cl2F6N4OS 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 0 433.11601919999987 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;7;8;9;11;12;13;14;10;3;27;28;29;30/rA:30nCl0Cl0S0F0F0F0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3453,2.7943,-.6954;-.7572,-2.2616,1.2067;3.9283,.6467,-.7305;-5.9462,-1.0816,.8622;-6.1268,.7022,-.366;-5.6572,-1.209,-1.2862;4.4215,-1.4114,.8978;5.5623,-1.4435,-.9587;3.4658,-2.0121,-.9669;3.7184,.7189,-2.2351;.1803,.4588,.3843;.6887,.9621,1.5514;.8658,-.2863,-1.7836;3.6003,1.9468,3.1285;-1.2158,.245,.2493;1.1315,.2308,-.5714;2.342,.6108,.0243;1.9885,1.0603,1.3258;-2.0418,1.2576,-.247;-1.7821,-.9861,.5992;-3.942,-.1727,-.023;-3.4092,1.0583,-.3879;-3.1455,-1.2041,.4689;-5.4167,-.4317,-.1993;4.3655,-1.1925,-.4193;2.8636,1.55,2.331;-4.0385,1.8491,-.7711;-3.5748,-2.1573,.7463;1.5936,-.2016,-2.4821;-.0874,-.2702,-2.1233; 0.3390567 0.0819980 0.0782029 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= 628 624 624 624 628 MxSgAt= 30 MxSgA2= 30. 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= 620 RedAO= T EigKep= 1.01D-06 NBF= 620 NBsUse= 616 1.00D-06 EigRej= 6.26D-07 NBFU= 616 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= 628 624 624 624 628 MxSgAt= 30 MxSgA2= 30. 1 -2.85614760e+00 -1.06144524e+00 -1.64160438e+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 17 17 16 9 9 9 9 9 9 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.004840511 0.011429042 0.009315220 0.008252110 -0.011123802 -0.006834435 0.007656770 -0.000429859 0.017819794 -0.006519682 -0.014801754 0.001002925 -0.008270100 0.009456720 0.008147586 -0.004068326 0.004982874 -0.015662461 0.001068563 -0.012662052 0.005304253 0.012145777 0.001432356 -0.006648143 -0.008659416 -0.000199756 -0.010027203 -0.002528190 0.015626352 -0.009592697 -0.007515802 0.002916117 -0.004990543 -0.009138058 -0.009850923 0.012846647 -0.000918543 0.004237958 -0.008473990 0.006837701 -0.003840480 0.006744623 -0.003478780 -0.000249668 -0.000849501 0.001629869 0.001295215 -0.002077797 0.000617875 0.001475503 -0.000566994 0.017259183 -0.002552432 0.007917854 -0.004256449 -0.003337729 -0.003229954 -0.005079846 0.003194573 0.001604871 0.001779445 -0.000484025 0.000823748 -0.003551341 0.004213409 0.002161821 -0.002656923 -0.003797172 -0.003600060 0.013383477 0.000672882 0.005134160 -0.000090704 -0.001032563 -0.001209830 -0.006592946 0.002383593 -0.004406407 -0.001347504 -0.000262994 -0.000303126 -0.001059746 -0.000044612 0.000032038 0.002785210 0.001294584 -0.000627805 -0.002524134 0.000058646 0.000245406 0.017819794 0.006669657 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2671.98508858693 -2671.98509218192 -0.000003594994 -2671.98509216347 0.000000018452 -2671.98509223525 -0.000000071776 -2671.98509223605 -0.000000000802 -2671.98509223694 -0.000000000892 -2671.98509223695 -0.000000000007 -2671.98509223671 0.000000000242 -2671.98509223700 -0.000000000295 -2671.98509224 9 2.664837675697e+03 -1.222686186833e+04 3.934379613347e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886590525 LenY= 1886172563 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) PT141013.100S 2023-03-29T04:41:04.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl S F F F F F F O N N N N C C C C C C C C C C C C H H H H 0.253636 0.207563 0.748762 -0.095149 -0.147921 -0.076813 -0.057935 -0.093949 -0.026008 -0.498421 0.569829 -0.173846 -0.513048 -0.270687 0.190040 0.326985 -0.623469 1.660619 -0.272609 -0.173100 -0.788456 -0.402766 -0.169925 1.092107 -0.047690 -1.713260 0.200788 0.206400 0.337910 0.350415 -0.00000 -101.58094 -101.58054 -89.00721 -24.75072 -24.74961 -24.74918 -24.73137 -24.72918 -24.72693 -19.13541 -14.43428 -14.37953 -14.35607 -14.34599 -10.46464 -10.44973 -10.30302 -10.27867 -10.27847 -10.27122 -10.27076 -10.24587 -10.23827 -10.23053 -10.22074 -10.22060 -9.49557 -9.49518 -8.08310 -7.26042 -7.26003 -7.25035 -7.24995 -7.24978 -7.24938 -6.04572 -6.04474 -6.03885 -1.35807 -1.33578 -1.27133 -1.26994 -1.24927 -1.24467 -1.10491 -1.06356 -0.96601 -0.95323 -0.94167 -0.90487 -0.89016 -0.86710 -0.83710 -0.80563 -0.77836 -0.77031 -0.74615 -0.72142 -0.70051 -0.66196 -0.65140 -0.63749 -0.63470 -0.63270 -0.61422 -0.61351 -0.60714 -0.59564 -0.58537 -0.55193 -0.54428 -0.53529 -0.51188 -0.50942 -0.50267 -0.49522 -0.49308 -0.49092 -0.48726 -0.48452 -0.47617 -0.47208 -0.47022 -0.46385 -0.45709 -0.45042 -0.44922 -0.44677 -0.43879 -0.43224 -0.42537 -0.41362 -0.41036 -0.40511 -0.40304 -0.39105 -0.37661 -0.36343 -0.35554 -0.35056 -0.34530 -0.33957 -0.32460 -0.31098 -0.29936 -0.28707 -0.27802 -0.25166 -0.07518 -0.06956 -0.05460 -0.04716 -0.02646 -0.02009 -0.01071 -0.00161 0.00742 0.00914 0.01495 0.02343 0.02561 0.02686 0.03656 0.03963 0.04468 0.04823 0.05269 0.05330 0.05601 0.06009 0.06364 0.06802 0.07290 0.07815 0.07976 0.08412 0.08687 0.08898 0.09372 0.09714 0.09887 0.10319 0.10433 0.10937 0.10994 0.11910 0.11956 0.12242 0.12408 0.12634 0.13415 0.13680 0.14060 0.14224 0.14401 0.14682 0.14866 0.15410 0.15931 0.16333 0.16534 0.16760 0.17156 0.17582 0.17659 0.17880 0.18195 0.18728 0.18827 0.19310 0.19688 0.20090 0.20392 0.20585 0.20901 0.21053 0.21826 0.22126 0.22190 0.22443 0.23326 0.23465 0.23610 0.23759 0.24374 0.24392 0.24682 0.25076 0.25216 0.25529 0.26032 0.26078 0.26316 0.26894 0.27139 0.27512 0.27768 0.28451 0.28668 0.29116 0.29207 0.29595 0.29821 0.29993 0.30386 0.30665 0.31521 0.31779 0.32050 0.32320 0.32494 0.33029 0.33358 0.33603 0.33939 0.34288 0.34401 0.34922 0.35322 0.35679 0.35964 0.36473 0.36797 0.37436 0.37691 0.38357 0.38928 0.39527 0.39902 0.40469 0.40932 0.41103 0.41463 0.42062 0.42369 0.42924 0.43907 0.44227 0.44747 0.44866 0.45288 0.45959 0.46354 0.46572 0.47739 0.48259 0.48642 0.49087 0.49769 0.51148 0.51549 0.52420 0.52494 0.53200 0.54437 0.54821 0.56067 0.57203 0.58089 0.58864 0.60020 0.60763 0.61051 0.62202 0.62785 0.62971 0.63645 0.64638 0.65462 0.67300 0.67580 0.67687 0.68208 0.68631 0.69690 0.70026 0.71335 0.71419 0.72513 0.72646 0.74302 0.74816 0.75303 0.75762 0.76412 0.77312 0.77584 0.79141 0.80488 0.81633 0.82673 0.82954 0.83805 0.84037 0.85049 0.85428 0.86186 0.86340 0.86499 0.86898 0.88881 0.89711 0.90141 0.90667 0.90917 0.91705 0.92537 0.93112 0.93368 0.93606 0.94745 0.95427 0.95849 0.96774 0.97099 0.97916 0.98421 0.98569 0.99003 1.00035 1.00403 1.01266 1.02882 1.03163 1.04714 1.04922 1.05802 1.06303 1.07283 1.08189 1.10001 1.11129 1.12945 1.13108 1.14222 1.15717 1.15908 1.17638 1.18923 1.19751 1.21725 1.23611 1.24246 1.25253 1.25690 1.27855 1.28131 1.28475 1.30111 1.30480 1.32145 1.32590 1.33449 1.34388 1.36604 1.37280 1.38839 1.39127 1.39321 1.39548 1.40115 1.41476 1.41677 1.42174 1.43151 1.44111 1.44901 1.45591 1.46570 1.47168 1.47814 1.48347 1.48718 1.49621 1.50142 1.50913 1.51681 1.53008 1.53917 1.54428 1.55913 1.57402 1.58333 1.59293 1.61203 1.61584 1.62916 1.63294 1.63992 1.64800 1.66412 1.67179 1.68689 1.70522 1.71372 1.73039 1.74639 1.77176 1.77579 1.78894 1.79876 1.81231 1.82020 1.83837 1.84579 1.86197 1.86267 1.88065 1.88760 1.89942 1.91551 1.93032 1.93932 1.94088 1.94736 1.95796 1.96370 1.98163 1.98862 1.99195 2.00135 2.04059 2.05750 2.05893 2.06878 2.08384 2.09574 2.10284 2.12265 2.13140 2.14814 2.16162 2.17070 2.19213 2.19927 2.22302 2.26436 2.27084 2.29013 2.29388 2.30147 2.32281 2.33786 2.36121 2.36828 2.44275 2.48587 2.48991 2.52995 2.53778 2.54745 2.57363 2.60163 2.60672 2.61932 2.65120 2.66854 2.67727 2.69119 2.70071 2.71169 2.74294 2.75924 2.76593 2.77493 2.78561 2.79828 2.80222 2.81519 2.82008 2.83051 2.84323 2.85568 2.86365 2.86960 2.87189 2.87797 2.90669 2.91707 2.93226 2.94203 2.95982 2.97563 2.97881 2.99105 3.01108 3.02360 3.04702 3.05422 3.08960 3.09840 3.11967 3.14272 3.15140 3.16280 3.22206 3.22674 3.30445 3.33542 3.36015 3.39889 3.40360 3.44139 3.47587 3.53453 3.56196 3.67806 3.68803 3.69473 3.70341 3.71411 3.71526 3.71693 3.73163 3.73990 3.74021 3.74141 3.74958 3.75642 3.76568 3.77560 3.77649 3.81974 3.84021 3.84702 3.85972 3.88845 3.89942 3.91593 3.94618 3.96797 3.97468 4.01284 4.02677 4.04866 4.07994 4.08539 4.10079 4.11045 4.15804 4.16174 4.17171 4.18972 4.24581 4.33252 4.57413 4.61943 4.67754 4.76026 4.81941 4.89533 4.90474 4.90947 4.92142 4.98428 5.05083 5.08576 5.11298 5.15243 5.39675 6.26053 6.29874 6.30286 6.32240 6.33587 6.33888 6.35239 6.35916 6.36089 6.37163 6.37795 6.41184 6.41667 6.46378 6.71035 6.73696 6.74265 6.74434 8.03202 9.81308 9.83987 17.36932 17.42990 17.48413 23.44318 23.44601 23.56320 23.68231 23.84567 23.89119 23.90670 23.98864 24.02876 24.03873 24.12046 24.48947 25.86039 25.92661 26.31422 26.33838 26.63835 26.80468 35.52629 35.56976 35.68895 35.87405 49.88756 66.71739 66.72290 66.73600 66.75649 66.77686 66.80913 189.18211 215.81247 215.84468 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 Cl Cl S F F F F F F O N N N N C C C C C C C C C C C C H H H H 0.266668 0.221040 0.679516 -0.098363 -0.136970 -0.077190 -0.054978 -0.096688 -0.032999 -0.503335 0.581220 -0.182346 -0.487509 -0.264080 0.149389 0.137768 -0.527240 1.749239 -0.144862 -0.200938 -1.116494 -0.689534 0.324496 1.130920 -0.032485 -1.693486 0.205238 0.209666 0.338620 0.345721 -0.00000 -2.67608179e+00 -8.90135478e-01 -1.67432620e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8019 -2.2625 -4.2557 8.3364 -195.7566 -170.0435 -185.8876 -10.3037 -3.0614 -8.6779 -11.8607 13.8524 -1.9917 -10.3037 -3.0614 -8.6779 -25.8008 -54.1430 -81.3589 -36.3822 -29.4953 -14.2142 -92.3982 -56.0742 -23.0857 -16.2358 -12729.7569 -2068.1373 -1758.8221 -322.2067 -121.1550 -129.9326 -86.6617 -163.5263 -106.2260 -2333.2906 -2592.5379 -690.1921 -142.3784 -78.1692 -198.3066 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2671.9850922 3.647E-9 1.028E-5 -8.9385277,8.6438606,0.2946671,-2.4177647,-7.4452863,7.7376784 C01 [X(C12H4Cl2F6N4O1S1)] -2.6780839 0.866735 -1.6833776 -0.000008404 -0.000017832 0.000009249 -0.000000729 0.000010227 -0.000010507 -0.000008132 0.000006189 -0.000001539 0.000005063 -0.000005773 -0.000006660 0.000005471 -0.000022720 -0.000003450 -0.000002334 -0.000001066 -0.000006830 -0.000000495 0.000027990 -0.000014653 -0.000001065 0.000025231 -0.000004517 -0.000011859 0.000015841 -0.000016266 -0.000003073 0.000009888 0.000013904 0.000001300 0.000011121 -0.000010174 0.000011067 -0.000009281 -0.000001750 0.000009030 0.000016937 0.000012943 0.000003379 -0.000009662 -0.000007620 -0.000008828 -0.000003525 -0.000002886 -0.000021396 -0.000004593 0.000006336 0.000017317 0.000011885 -0.000002260 0.000000306 -0.000008796 -0.000003163 0.000007318 -0.000001242 0.000010752 0.000008171 -0.000011875 -0.000007497 0.000006026 -0.000005795 0.000000026 -0.000007308 -0.000014249 0.000002644 -0.000001237 0.000000903 -0.000007119 -0.000008567 -0.000007233 0.000014606 0.000016543 0.000000287 0.000024978 0.000003038 -0.000013468 -0.000002043 -0.000002663 -0.000013007 0.000009774 0.000003614 0.000000131 -0.000010512 -0.000005630 0.000015638 0.000010631 -0.000005921 -0.000002153 0.000003603 433.11601919999987 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;7;8;9;11;12;13;14;10;3;27;28;29;30/rA:30nCl0Cl0S0F0F0F0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3027,2.2221,1.8911;-.7671,-2.2691,-1.1201;3.9513,.9594,.0953;-5.944,-1.2608,-.3328;-6.1041,.7769,.4057;-5.6486,.411,-1.6868;4.4201,-1.5657,-.6354;5.5671,-.0831,-1.7468;3.4656,-.3898,-2.2031;3.7474,2.2274,-.7194;.1978,-.0264,.6103;.7066,-.6876,1.6956;.8842,1.2989,-1.2598;3.6214,-1.4221,3.3982;-1.1997,-.0295,.3653;1.1503,.611,-.1357;2.362,.3373,.5133;2.0081,-.4575,1.6375;-2.0147,.9697,.9051;-1.7783,-1.0251,-.43;-3.9286,-.0285,-.1184;-3.3833,.9797,.6683;-3.1431,-1.0347,-.6759;-5.4049,-.0236,-.4238;4.3707,-.3664,-1.2226;2.884,-.9979,2.6156;-4.0041,1.7562,1.0923;-3.582,-1.811,-1.288;1.6152,1.9106,-1.6007;-.0676,1.5925,-1.4391; Gaussian 16 GINC-BELVIS27 VALENTIN Optimization Fipronil/ CONF1 water EM64L-G16RevC.01 84 C1[X(C12H4Cl2F6N4OS)] 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 0 433.11601919999987 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;7;8;9;11;12;13;14;10;3;27;28;29;30/rA:30nCl0Cl0S0F0F0F0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3027,2.2221,1.8911;-.7671,-2.2691,-1.1201;3.9513,.9594,.0953;-5.944,-1.2608,-.3328;-6.1041,.7769,.4057;-5.6486,.411,-1.6868;4.4201,-1.5657,-.6354;5.5671,-.0831,-1.7468;3.4656,-.3898,-2.2031;3.7474,2.2274,-.7194;.1978,-.0264,.6103;.7066,-.6876,1.6956;.8842,1.2989,-1.2598;3.6214,-1.4221,3.3982;-1.1997,-.0295,.3653;1.1503,.611,-.1357;2.362,.3373,.5133;2.0081,-.4575,1.6375;-2.0147,.9697,.9051;-1.7783,-1.0251,-.43;-3.9286,-.0285,-.1184;-3.3833,.9797,.6683;-3.1431,-1.0347,-.6759;-5.4049,-.0236,-.4238;4.3707,-.3664,-1.2226;2.884,-.9979,2.6156;-4.0041,1.7562,1.0923;-3.5821,-1.811,-1.288;1.6152,1.9106,-1.6007;-.0676,1.5925,-1.4391; Optimization Fipronil/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 32 19 19 19 19 19 19 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 1 1 1 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G2/Fipronil/gaussian/water/CONF1/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 1 2 3 3 3 4 5 6 7 8 9 11 11 11 12 13 13 13 14 15 15 16 17 18 19 20 21 21 21 22 23 19 20 10 17 25 24 24 24 25 25 25 12 15 16 18 16 29 30 26 19 20 17 18 26 22 23 22 23 24 27 28 1.7458 1.7454 1.5209 1.7572 1.9158 1.3526 1.3483 1.3577 1.3363 1.3365 1.3346 1.3689 1.4188 1.3675 1.3229 1.3445 1.0123 1.0121 1.1559 1.3978 1.3994 1.4016 1.4215 1.4198 1.389 1.3869 1.3902 1.3929 1.5076 1.0808 1.0817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 17 12 12 15 11 16 16 29 11 11 19 11 11 13 3 3 16 12 12 17 1 1 15 2 2 15 22 22 23 19 19 21 20 20 21 4 4 4 5 5 6 3 3 3 7 7 8 3 3 3 11 11 11 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 17 25 25 15 16 16 18 29 30 30 19 20 20 13 17 17 16 18 18 17 26 26 15 22 22 15 23 23 23 24 24 21 27 27 21 28 28 5 6 21 6 21 21 7 8 9 8 9 9 107.5377 103.7571 96.6964 120.1324 113.4985 126.3593 104.2899 116.6043 118.8572 116.3733 120.4019 120.4572 119.1381 123.8307 104.9834 131.1615 127.0596 127.6831 105.0769 112.1453 120.6933 127.1543 119.5437 119.537 120.9193 119.4898 119.676 120.8342 121.9517 119.7608 118.2583 118.5357 120.2785 121.1855 118.6186 120.3085 121.073 107.1564 106.4895 111.947 106.8069 112.653 111.4207 109.0826 108.6075 111.6582 109.2372 109.3977 108.8226 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A50 A51 14 14 26 26 18 18 7 7 -1 -2 178.9626 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.2535 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 10 10 25 25 10 10 10 17 17 17 15 16 12 12 16 16 12 12 15 15 11 11 29 29 30 30 11 11 20 20 11 11 19 19 11 11 13 13 3 3 16 16 1 1 15 15 2 2 15 15 23 23 24 24 22 22 24 24 22 22 22 23 23 23 3 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 17 17 17 17 25 25 25 25 25 25 12 12 15 15 15 15 16 16 16 16 18 18 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 24 24 16 18 16 18 7 8 9 7 8 9 18 18 19 20 19 20 13 17 13 17 17 26 11 17 11 17 1 22 1 22 2 23 2 23 3 18 3 18 12 26 12 26 21 27 21 27 21 28 21 28 19 27 19 27 20 28 20 28 4 5 6 4 5 6 21.4117 -152.9656 -85.3395 100.2832 -172.8838 68.147 -51.8525 -62.9393 178.0915 58.092 -178.6351 0.2971 90.1352 -90.4685 -88.6489 90.7475 178.5831 0.2006 -2.5637 179.0538 -0.686 -179.7822 165.48 -16.5956 17.9939 -164.0817 -0.2478 179.7777 -179.6521 0.3734 0.0625 -179.9223 179.4664 -0.5183 -175.9733 -0.5793 5.8115 -178.7946 176.1773 -4.7978 0.8219 179.8468 -179.9201 -0.0873 0.0544 179.8872 -179.7554 0.3059 0.2293 -179.7094 -0.3555 179.8134 -178.3578 1.811 0.215 -179.8468 178.2462 -1.8156 -137.7528 -16.9033 103.1164 44.1715 165.021 -74.9593 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00084 0.00269 0.00335 0.00559 0.00586 0.00849 0.01001 0.01205 0.01631 0.01683 0.01888 0.01961 0.02007 0.02300 0.02362 0.02550 0.02600 0.03055 0.03222 0.03920 0.05040 0.07297 0.08639 0.09160 0.10123 0.11086 0.11251 0.11815 0.12037 0.12339 0.12364 0.12576 0.13182 0.14320 0.14933 0.15971 0.16108 0.16516 0.16598 0.17928 0.18776 0.18970 0.19254 0.19839 0.21017 0.21342 0.22443 0.22624 0.23216 0.23295 0.24164 0.25726 0.25757 0.26289 0.26765 0.27047 0.31239 0.32139 0.32850 0.33609 0.33980 0.34014 0.35101 0.35965 0.36445 0.36636 0.38241 0.39879 0.40408 0.41424 0.42847 0.43657 0.45405 0.46051 0.46089 0.46236 0.47306 0.47746 0.50763 0.51150 0.52078 0.53795 0.56599 1.19031 Angle between quadratic step and forces= 69.46 degrees. 1 2 0.00041047 0.00000018 0.00000016 0.00000004 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 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 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 3.29905 3.29829 2.87402 3.32055 3.62043 2.55601 2.54788 2.56572 2.52525 2.52567 2.52201 2.58690 2.68119 2.58425 2.49991 2.54072 1.91298 1.91258 2.18442 2.64151 2.64456 2.64858 2.68631 2.68311 2.62479 2.62077 2.62701 2.63221 2.84894 2.04240 2.04408 1.87689 1.81090 1.68767 2.09671 1.98092 2.20539 1.82020 2.03513 2.07445 2.03110 2.10141 2.10238 2.07935 2.16125 1.83231 2.28920 2.21761 2.22849 1.83394 1.95730 2.10650 2.21926 2.08643 2.08631 2.11044 2.08549 2.08874 2.10895 2.12846 2.09022 2.06400 2.06884 2.09926 2.11509 2.07028 2.09978 2.11312 1.87023 1.85859 1.95384 1.86413 1.96617 1.94466 1.90385 1.89556 1.94880 1.90655 1.90935 1.89931 3.12349 3.16347 0.37370 -2.66975 -1.48946 1.75027 -3.01739 1.18939 -0.90500 -1.09850 3.10828 1.01390 -3.11777 0.00518 1.57316 -1.57897 -1.54721 1.58384 3.11686 0.00350 -0.04474 3.12508 -0.01197 -3.13779 2.88817 -0.28965 0.31405 -2.86377 -0.00432 3.13771 -3.13552 0.00652 0.00109 -3.14024 3.13228 -0.00905 -3.07131 -0.01011 0.10143 -3.12055 3.07487 -0.08374 0.01434 3.13892 -3.14020 -0.00152 0.00095 3.13962 -3.13732 0.00534 0.00400 -3.13652 -0.00620 3.13834 -3.11293 0.03161 0.00375 -3.13892 3.11098 -0.03169 -2.40424 -0.29502 1.79972 0.77094 2.88016 -1.30829 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00001 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 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00000 -0.00006 -0.00000 0.00000 -0.00005 0.00003 -0.00005 -0.00000 0.00007 0.00005 0.00002 -0.00002 -0.00001 -0.00008 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00005 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00006 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00022 0.00016 0.00028 -0.00002 0.00001 0.00001 0.00005 0.00002 -0.00006 -0.00001 0.00006 -0.00001 0.00000 -0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00005 0.00000 0.00007 0.00005 -0.00003 -0.00003 0.00002 0.00002 0.00007 -0.00049 0.00002 -0.00054 -0.00060 -0.00063 -0.00064 -0.00060 -0.00063 -0.00064 0.00007 0.00005 0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00008 -0.00000 -0.00010 -0.00000 -0.00002 -0.00014 -0.00002 -0.00142 -0.00130 -0.00005 -0.00005 -0.00002 -0.00002 0.00004 0.00008 0.00000 0.00005 -0.00039 0.00007 -0.00049 -0.00003 0.00042 0.00043 -0.00004 -0.00003 -0.00002 -0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00004 -0.00003 0.00003 0.00001 -0.00004 -0.00007 -0.00001 -0.00001 0.00007 0.00006 0.00069 0.00070 0.00073 0.00062 0.00062 0.00065 -0.00004 -0.00004 -0.00000 -0.00006 -0.00000 0.00000 -0.00005 0.00003 -0.00005 -0.00000 0.00007 0.00005 0.00002 -0.00002 -0.00001 -0.00008 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00005 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00006 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00022 0.00016 0.00028 -0.00002 0.00001 0.00001 0.00005 0.00002 -0.00006 -0.00001 0.00006 -0.00001 0.00000 -0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00005 0.00000 0.00007 0.00005 -0.00003 -0.00003 0.00002 0.00002 0.00007 -0.00049 0.00002 -0.00054 -0.00060 -0.00063 -0.00064 -0.00060 -0.00063 -0.00064 0.00007 0.00005 0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00008 -0.00000 -0.00010 -0.00000 -0.00002 -0.00014 -0.00002 -0.00142 -0.00130 -0.00005 -0.00005 -0.00002 -0.00002 0.00004 0.00008 0.00000 0.00005 -0.00039 0.00007 -0.00049 -0.00003 0.00042 0.00043 -0.00004 -0.00003 -0.00002 -0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00004 -0.00003 0.00003 0.00001 -0.00004 -0.00007 -0.00001 -0.00001 0.00007 0.00006 0.00069 0.00070 0.00073 0.00062 0.00062 0.00065 3.29901 3.29826 2.87402 3.32049 3.62043 2.55601 2.54783 2.56575 2.52519 2.52567 2.52208 2.58694 2.68120 2.58423 2.49991 2.54065 1.91296 1.91257 2.18442 2.64150 2.64457 2.64863 2.68632 2.68312 2.62480 2.62077 2.62700 2.63221 2.84895 2.04240 2.04408 1.87688 1.81096 1.68766 2.09671 1.98090 2.20540 1.82021 2.03535 2.07461 2.03138 2.10139 2.10239 2.07936 2.16130 1.83232 2.28914 2.21760 2.22855 1.83392 1.95731 2.10646 2.21929 2.08645 2.08631 2.11043 2.08550 2.08874 2.10894 2.12847 2.09026 2.06396 2.06884 2.09924 2.11511 2.07029 2.09978 2.11312 1.87023 1.85858 1.95383 1.86415 1.96619 1.94465 1.90380 1.89556 1.94887 1.90660 1.90932 1.89929 3.12351 3.16349 0.37378 -2.67024 -1.48944 1.74973 -3.01800 1.18876 -0.90564 -1.09910 3.10765 1.01326 -3.11770 0.00524 1.57316 -1.57900 -1.54719 1.58383 3.11688 0.00342 -0.04475 3.12498 -0.01197 -3.13781 2.88803 -0.28967 0.31264 -2.86506 -0.00437 3.13766 -3.13554 0.00650 0.00113 -3.14015 3.13228 -0.00900 -3.07170 -0.01004 0.10094 -3.12059 3.07529 -0.08331 0.01430 3.13889 -3.14022 -0.00152 0.00093 3.13963 -3.13731 0.00536 0.00397 -3.13655 -0.00617 3.13835 -3.11297 0.03154 0.00375 -3.13893 3.11105 -0.03163 -2.40355 -0.29432 1.80045 0.77155 2.88078 -1.30763 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001849 0.000410 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.798903e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 620 A 620 1016 646 108 108 2955.6845409801 30 30 30 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 -0.0403352118 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.433711 0.000000 5.694211 5.845022 0.000000 6.214312 5.332640 10.150380 0.000000 5.229595 6.331696 10.061900 2.173299 0.000000 5.913369 5.597546 9.779282 2.171491 2.172529 0.000000 7.313111 5.257098 2.670239 10.373041 10.831992 10.314616 0.000000 8.108162 6.730028 2.662868 11.657263 11.899169 11.226687 2.179202 0.000000 6.805988 4.756093 2.709046 9.633164 9.987355 9.163856 2.179785 2.172194 0.000000 5.684915 6.384321 1.520866 10.307271 10.021076 9.618672 3.853235 3.115318 3.021667 0.000000 2.991257 2.992528 3.914844 6.335218 6.356227 6.296656 4.663622 5.864158 4.327341 4.409895 0.000000 3.541443 3.549862 3.975130 6.976677 7.084868 7.282578 4.471544 5.986607 4.785436 4.855460 1.368928 0.000000 3.945043 3.934117 3.370259 7.350948 7.203031 6.606674 4.593341 4.906759 3.225712 3.058054 2.392712 3.565442 0.000000 6.308593 6.355430 4.085296 10.268559 10.410433 10.730767 4.114381 5.661200 5.697701 5.503568 4.630478 3.454587 6.049232 0.000000 2.721806 2.722054 5.252025 4.950954 4.970454 4.919072 5.911336 7.088936 5.337740 5.544674 1.418823 2.416001 2.957749 5.863542 0.000000 3.566655 3.597300 2.832025 7.339753 7.276525 6.976434 3.959728 4.752379 3.261321 3.114177 1.367526 2.288439 1.344493 4.767416 2.486717 0.000000 4.345255 4.387807 1.757159 8.500595 8.478266 8.307555 3.029299 3.944235 3.020797 2.647868 2.196725 2.277849 2.500524 3.606114 3.583626 1.401568 0.000000 4.266818 4.311373 2.856963 8.231818 8.297535 8.392199 3.494580 4.925442 4.108388 3.973501 2.125561 1.322898 3.569653 2.575538 3.477289 2.240906 1.421537 0.000000 1.745781 4.018421 6.020751 4.684714 4.124302 4.498294 7.085801 8.100892 6.445384 6.117394 2.444236 3.282874 3.633053 6.610768 1.397825 3.351027 4.439531 4.330835 0.000000 4.019663 1.745382 6.086251 4.173536 4.760117 4.315207 6.225322 7.521678 5.571884 6.418346 2.446310 3.287362 3.630239 6.630899 1.399440 3.367494 4.459591 4.351193 2.411915 0.000000 3.999781 4.002341 7.944445 2.372037 2.378330 2.368826 8.504770 9.634420 7.690936 8.023105 4.190216 5.020969 5.121314 8.444562 2.771397 5.119015 6.332811 6.205709 2.388848 2.390415 0.000000 2.714377 4.538469 7.357026 3.546670 2.740958 3.316790 8.310997 9.331244 7.551722 7.370855 3.720221 4.534640 4.693790 7.892228 2.424546 4.619132 5.783249 5.663217 1.388977 2.793115 1.390156 0.000000 4.536860 2.714141 7.409603 2.830881 3.635852 3.064166 7.581969 8.827226 6.813483 7.623770 3.719228 4.534868 4.691081 7.906124 2.423086 4.629647 5.796820 5.676223 2.791087 1.386853 1.392907 2.433554 0.000000 5.218229 5.199630 9.422027 1.352581 1.348281 1.357718 9.947558 11.051617 9.054615 9.429662 5.697329 6.502576 6.480833 9.901381 4.278588 6.592162 7.831578 7.706436 3.774362 3.762361 1.507593 2.507187 2.490270 0.000000 6.970156 5.479799 1.915849 10.391612 10.662137 10.060115 1.336303 1.336528 1.334588 2.714651 4.570382 4.695166 3.863972 4.798688 5.802104 3.536597 2.746489 3.710844 6.861913 6.234768 8.379240 8.093991 7.563288 9.814190 0.000000 5.331183 5.376066 3.364834 9.311051 9.424447 9.659181 3.640180 5.202500 4.891565 4.719105 3.490065 2.384017 4.928812 1.155943 4.762179 3.628194 2.544550 1.419840 5.549289 5.568917 7.404417 6.854347 6.867398 8.882155 4.164209 0.000000 2.855246 5.619253 8.057114 3.859595 2.416763 3.498215 9.218856 10.151386 8.441650 7.974292 4.589735 5.341042 5.444008 8.577091 3.403185 5.421009 6.547971 6.429888 2.147366 3.873905 2.157922 1.080791 3.414217 2.725571 8.944346 7.573023 0.000000 5.618539 2.856904 8.144968 2.606550 3.990864 3.060521 8.032484 9.322168 7.247538 8.387637 4.590824 5.343851 5.442444 8.602387 3.403352 5.439594 6.572057 6.452889 3.872765 2.146506 2.159978 3.413875 1.081679 2.695256 8.083185 7.596626 4.309190 0.000000 4.561188 4.834943 3.039502 8.295045 8.056032 7.417488 4.569947 4.428705 3.013116 2.328755 3.263416 4.294433 1.012305 6.334115 3.943719 2.012820 2.739020 4.030926 4.510098 4.637350 6.057323 5.567839 5.672045 7.376229 3.594505 5.276979 6.233221 6.400016 0.000000 3.607227 3.937377 4.348216 6.625486 6.364574 5.710013 5.546191 5.886616 4.122757 3.933859 2.625123 3.952791 1.012096 6.789398 2.677312 2.036046 3.360146 4.239838 3.110327 3.285785 4.390745 3.976246 4.116211 5.668258 4.856231 5.644682 4.683002 4.894683 1.720275 0.000000 C12H4Cl2F6N4OS 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 0 433.11601919999987 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;7;8;9;11;12;13;14;10;3;27;28;29;30/rA:30nCl0Cl0S0F0F0F0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3453,2.7943,-.6954;-.7572,-2.2616,1.2067;3.9283,.6467,-.7305;-5.9462,-1.0816,.8622;-6.1268,.7022,-.366;-5.6572,-1.209,-1.2862;4.4215,-1.4114,.8978;5.5623,-1.4435,-.9587;3.4658,-2.0121,-.9669;3.7184,.7189,-2.2351;.1803,.4588,.3843;.6887,.9621,1.5514;.8658,-.2863,-1.7836;3.6003,1.9468,3.1285;-1.2158,.245,.2493;1.1315,.2308,-.5714;2.342,.6108,.0243;1.9885,1.0603,1.3258;-2.0418,1.2576,-.247;-1.7821,-.9861,.5992;-3.942,-.1727,-.023;-3.4092,1.0583,-.3879;-3.1455,-1.2041,.4689;-5.4167,-.4317,-.1993;4.3655,-1.1925,-.4193;2.8636,1.55,2.331;-4.0385,1.8491,-.7711;-3.5748,-2.1573,.7463;1.5936,-.2016,-2.4821;-.0874,-.2702,-2.1233; 0.3390567 0.0819980 0.0782029 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= 620 RedAO= T EigKep= 1.01D-06 NBF= 620 NBsUse= 616 1.00D-06 EigRej= 6.26D-07 NBFU= 616 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= 624 624 624 624 624 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -2671.98509223671 -2671.98509223677 -0.000000000058 -2671.98509224 2 2.664837675475e+03 -1.222686186856e+04 3.934379613790e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886590525 LenY= 1886172563 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9312 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1887436800 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= 740000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.90D-14 1.08D-09 XBig12= 2.87D+02 7.09D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.90D-14 1.08D-09 XBig12= 7.07D+01 2.00D+00. 90 vectors produced by pass 2 Test12= 5.90D-14 1.08D-09 XBig12= 2.61D+00 1.72D-01. 90 vectors produced by pass 3 Test12= 5.90D-14 1.08D-09 XBig12= 2.65D-02 1.68D-02. 90 vectors produced by pass 4 Test12= 5.90D-14 1.08D-09 XBig12= 1.21D-04 8.07D-04. 90 vectors produced by pass 5 Test12= 5.90D-14 1.08D-09 XBig12= 3.45D-07 4.79D-05. 72 vectors produced by pass 6 Test12= 5.90D-14 1.08D-09 XBig12= 7.36D-10 1.67D-06. 6 vectors produced by pass 7 Test12= 5.90D-14 1.08D-09 XBig12= 1.23D-12 7.05D-08. 3 vectors produced by pass 8 Test12= 5.90D-14 1.08D-09 XBig12= 2.08D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 621 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.499 12.502 285.829 23.567 -7.003 273.094 389.180 14.636 323.897 28.819 -9.772 311.463 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT75163.400S 2023-03-29T07:18:01.000 -101.58094 -101.58054 -89.00721 -24.75072 -24.74961 -24.74918 -24.73137 -24.72918 -24.72693 -19.13541 -14.43428 -14.37953 -14.35607 -14.34599 -10.46464 -10.44973 -10.30302 -10.27867 -10.27847 -10.27122 -10.27076 -10.24587 -10.23827 -10.23053 -10.22074 -10.22060 -9.49557 -9.49518 -8.08310 -7.26042 -7.26003 -7.25035 -7.24995 -7.24978 -7.24938 -6.04572 -6.04474 -6.03885 -1.35807 -1.33578 -1.27133 -1.26994 -1.24927 -1.24467 -1.10491 -1.06356 -0.96601 -0.95323 -0.94167 -0.90487 -0.89016 -0.86710 -0.83710 -0.80563 -0.77836 -0.77031 -0.74615 -0.72142 -0.70051 -0.66196 -0.65140 -0.63749 -0.63470 -0.63270 -0.61422 -0.61351 -0.60714 -0.59564 -0.58537 -0.55193 -0.54428 -0.53529 -0.51188 -0.50942 -0.50267 -0.49522 -0.49308 -0.49092 -0.48726 -0.48452 -0.47617 -0.47208 -0.47022 -0.46385 -0.45709 -0.45042 -0.44922 -0.44677 -0.43879 -0.43224 -0.42537 -0.41362 -0.41036 -0.40511 -0.40304 -0.39105 -0.37661 -0.36343 -0.35554 -0.35056 -0.34530 -0.33957 -0.32460 -0.31098 -0.29936 -0.28707 -0.27802 -0.25166 -0.07518 -0.06956 -0.05460 -0.04716 -0.02646 -0.02009 -0.01071 -0.00161 0.00742 0.00914 0.01495 0.02343 0.02561 0.02686 0.03656 0.03963 0.04468 0.04823 0.05269 0.05330 0.05601 0.06009 0.06364 0.06802 0.07290 0.07815 0.07976 0.08412 0.08687 0.08898 0.09372 0.09714 0.09887 0.10319 0.10433 0.10937 0.10994 0.11910 0.11956 0.12242 0.12408 0.12634 0.13415 0.13680 0.14060 0.14224 0.14401 0.14682 0.14866 0.15410 0.15931 0.16333 0.16534 0.16760 0.17156 0.17582 0.17659 0.17880 0.18195 0.18728 0.18827 0.19310 0.19688 0.20090 0.20392 0.20585 0.20901 0.21053 0.21826 0.22126 0.22190 0.22443 0.23326 0.23465 0.23610 0.23759 0.24374 0.24392 0.24682 0.25076 0.25216 0.25529 0.26032 0.26078 0.26316 0.26894 0.27139 0.27512 0.27768 0.28451 0.28668 0.29116 0.29207 0.29595 0.29821 0.29993 0.30386 0.30665 0.31521 0.31779 0.32050 0.32320 0.32494 0.33029 0.33358 0.33603 0.33939 0.34288 0.34401 0.34922 0.35322 0.35679 0.35964 0.36473 0.36797 0.37436 0.37691 0.38357 0.38928 0.39527 0.39902 0.40469 0.40932 0.41103 0.41463 0.42062 0.42369 0.42924 0.43907 0.44227 0.44747 0.44866 0.45288 0.45959 0.46354 0.46572 0.47739 0.48259 0.48642 0.49087 0.49769 0.51148 0.51549 0.52420 0.52494 0.53200 0.54437 0.54821 0.56067 0.57203 0.58089 0.58864 0.60020 0.60763 0.61051 0.62202 0.62785 0.62971 0.63645 0.64638 0.65462 0.67300 0.67580 0.67687 0.68208 0.68631 0.69690 0.70026 0.71335 0.71419 0.72513 0.72646 0.74302 0.74816 0.75303 0.75762 0.76412 0.77312 0.77584 0.79141 0.80488 0.81633 0.82673 0.82954 0.83805 0.84037 0.85049 0.85428 0.86186 0.86340 0.86499 0.86898 0.88881 0.89711 0.90141 0.90667 0.90917 0.91705 0.92537 0.93112 0.93368 0.93606 0.94745 0.95427 0.95849 0.96774 0.97099 0.97916 0.98421 0.98569 0.99003 1.00035 1.00403 1.01266 1.02882 1.03163 1.04714 1.04922 1.05802 1.06303 1.07283 1.08189 1.10001 1.11129 1.12945 1.13108 1.14222 1.15717 1.15908 1.17638 1.18923 1.19751 1.21725 1.23611 1.24246 1.25253 1.25690 1.27855 1.28131 1.28475 1.30111 1.30480 1.32145 1.32590 1.33449 1.34388 1.36604 1.37280 1.38839 1.39127 1.39321 1.39548 1.40115 1.41476 1.41677 1.42174 1.43151 1.44111 1.44901 1.45591 1.46570 1.47168 1.47814 1.48347 1.48718 1.49621 1.50142 1.50913 1.51681 1.53008 1.53917 1.54428 1.55913 1.57402 1.58333 1.59293 1.61203 1.61584 1.62916 1.63294 1.63992 1.64800 1.66412 1.67179 1.68689 1.70522 1.71372 1.73039 1.74639 1.77176 1.77579 1.78894 1.79876 1.81231 1.82020 1.83837 1.84579 1.86197 1.86267 1.88065 1.88760 1.89942 1.91551 1.93032 1.93932 1.94088 1.94736 1.95796 1.96370 1.98163 1.98862 1.99195 2.00135 2.04059 2.05750 2.05893 2.06878 2.08384 2.09574 2.10284 2.12265 2.13140 2.14814 2.16162 2.17070 2.19213 2.19927 2.22302 2.26436 2.27084 2.29013 2.29388 2.30147 2.32281 2.33786 2.36121 2.36828 2.44275 2.48587 2.48991 2.52995 2.53778 2.54745 2.57363 2.60163 2.60672 2.61932 2.65120 2.66854 2.67727 2.69119 2.70071 2.71169 2.74294 2.75924 2.76593 2.77493 2.78561 2.79828 2.80222 2.81519 2.82008 2.83051 2.84323 2.85568 2.86365 2.86960 2.87189 2.87797 2.90669 2.91707 2.93226 2.94203 2.95982 2.97563 2.97881 2.99105 3.01108 3.02360 3.04702 3.05422 3.08960 3.09840 3.11967 3.14272 3.15140 3.16280 3.22206 3.22674 3.30445 3.33542 3.36015 3.39889 3.40360 3.44139 3.47587 3.53453 3.56196 3.67806 3.68803 3.69473 3.70341 3.71411 3.71526 3.71693 3.73163 3.73990 3.74021 3.74141 3.74958 3.75642 3.76568 3.77560 3.77649 3.81974 3.84021 3.84702 3.85972 3.88845 3.89942 3.91593 3.94618 3.96797 3.97468 4.01284 4.02677 4.04866 4.07994 4.08539 4.10079 4.11045 4.15804 4.16174 4.17171 4.18972 4.24581 4.33252 4.57413 4.61943 4.67754 4.76026 4.81941 4.89533 4.90474 4.90947 4.92142 4.98428 5.05083 5.08576 5.11298 5.15243 5.39675 6.26053 6.29874 6.30286 6.32240 6.33587 6.33888 6.35239 6.35916 6.36089 6.37163 6.37795 6.41184 6.41667 6.46378 6.71035 6.73696 6.74265 6.74434 8.03202 9.81308 9.83987 17.36932 17.42990 17.48413 23.44318 23.44601 23.56320 23.68231 23.84567 23.89119 23.90670 23.98864 24.02876 24.03873 24.12046 24.48947 25.86039 25.92661 26.31422 26.33838 26.63835 26.80468 35.52629 35.56976 35.68895 35.87405 49.88756 66.71739 66.72290 66.73600 66.75649 66.77686 66.80913 189.18211 215.81247 215.84468 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 Cl Cl S F F F F F F O N N N N C C C C C C C C C C C C H H H H 0.266668 0.221039 0.679516 -0.098363 -0.136970 -0.077190 -0.054978 -0.096688 -0.032999 -0.503335 0.581220 -0.182346 -0.487509 -0.264080 0.149389 0.137768 -0.527240 1.749239 -0.144862 -0.200938 -1.116494 -0.689534 0.324496 1.130920 -0.032485 -1.693486 0.205238 0.209666 0.338620 0.345721 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 Cl Cl S F F F F F F O N N N N C C C C C C C C C C C C 0.266668 0.221039 0.679516 -0.098363 -0.136970 -0.077190 -0.054978 -0.096688 -0.032999 -0.503335 0.581220 -0.182346 0.196831 -0.264080 0.149389 0.137768 -0.527240 1.749239 -0.144862 -0.200938 -1.116494 -0.484296 0.534163 1.130920 -0.032485 -1.693486 0.00000 -2.67608169e+00 -8.90135258e-01 -1.67432607e+00 3.65499416e+02 1.25020101e+01 2.85829086e+02 2.35670226e+01 -7.00301226e+00 2.73094015e+02 -11.3897 -0.0021 -0.0010 -0.0008 2.7505 11.0168 15.0381 25.8055 28.3856 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6309 25.4456 26.9444 30.6619 39.2646 47.8166 63.4915 93.9308 101.4395 112.4809 121.0653 141.6246 165.1225 177.5666 187.7866 196.8208 201.8173 210.8326 243.8545 279.4802 295.2732 305.1070 315.8791 344.5119 353.3880 366.4066 386.6610 401.2050 439.0626 448.4242 457.3809 467.4594 485.0750 505.0274 511.9554 527.5074 528.2105 536.8126 550.6069 556.4800 607.9942 632.5310 649.7064 683.0273 686.6709 704.3125 724.4188 733.0898 767.2577 803.0837 809.0271 866.1457 902.7772 915.9697 984.5011 1050.0522 1061.6552 1070.2728 1088.6612 1101.6056 1113.1351 1132.5697 1141.8811 1148.3668 1166.7750 1182.7803 1249.7405 1292.2338 1313.4666 1327.4531 1418.1962 1425.9651 1463.3459 1487.1837 1529.0675 1583.8828 1598.3035 1639.6872 1645.3621 2315.0261 3219.8393 3226.5770 3537.6314 3645.1166 17.8641 16.7390 18.8567 15.5469 17.0177 15.7515 14.1802 14.8499 15.2963 11.1255 7.9770 17.5773 17.4781 16.5909 11.7151 4.8056 9.8942 15.0979 10.2296 7.7385 11.7164 12.0716 14.2834 12.1971 8.3047 2.9682 3.7082 2.6018 5.7357 6.2471 9.5362 1.4849 11.3949 10.5666 10.0740 7.0949 5.9896 16.5850 13.9904 13.8610 8.1872 10.7308 8.2688 4.0857 9.4515 11.1243 11.9833 16.5011 6.1433 11.4954 9.5771 8.5464 1.5756 1.3824 17.0363 5.2940 11.1223 6.0200 11.5534 9.6717 6.4117 9.9130 12.8763 2.3759 3.6793 5.6912 1.7033 3.4470 7.3081 6.5308 8.1527 2.9888 7.5533 5.4374 6.3663 2.3743 8.5829 5.2437 1.8227 12.6554 1.0937 1.0937 1.0465 1.1049 0.0017 0.0064 0.0081 0.0086 0.0155 0.0212 0.0337 0.0772 0.0927 0.0829 0.0689 0.2077 0.2808 0.3082 0.2434 0.1097 0.2374 0.3954 0.3584 0.3561 0.6019 0.6621 0.8397 0.8529 0.6111 0.2348 0.3266 0.2468 0.6515 0.7401 1.1754 0.1912 1.5797 1.5879 1.5557 1.1632 0.9846 2.8159 2.4990 2.5290 1.7831 2.5296 2.0565 1.1230 2.6257 3.2513 3.7051 5.2249 2.1307 4.3681 3.6932 3.7776 0.7566 0.6834 9.7288 3.4392 7.3861 4.0629 8.0676 6.9152 4.6808 7.4918 9.8920 1.8461 2.9512 4.6910 1.5674 3.3914 7.4283 6.7804 9.6610 3.5807 9.5297 7.0855 8.7698 3.5094 12.9182 8.3064 2.9073 39.9611 6.6806 6.7085 7.7167 8.6498 0.0305 0.1549 0.0554 1.7574 1.8034 4.5253 1.9755 0.8078 10.0469 1.3021 0.3157 2.9249 0.6633 11.0639 21.5428 0.1868 4.1819 7.1340 3.2516 3.2658 11.3865 4.5601 4.2225 7.5752 11.3429 118.5929 92.1736 97.1768 17.9993 26.4694 35.3453 197.8469 22.3953 7.7840 29.5675 1.7905 0.6950 3.1558 9.3834 15.1973 4.0277 124.2121 28.5235 7.0864 4.8522 1.8032 31.5255 3.6284 9.9304 197.1532 0.3311 31.1195 104.4079 9.2936 324.9481 14.0643 425.7132 185.6780 317.3226 354.3399 190.4728 372.6722 454.4910 7.9778 0.2894 100.6943 60.2913 508.5547 3.4876 185.6875 61.4919 150.9610 120.9656 99.8689 137.0270 192.9000 72.1644 33.1171 543.0644 126.8531 10.7415 13.0886 217.7265 220.4310 0.13 -0.16 -0.21 -0.16 0.01 0.36 -0.03 0.10 0.02 -0.08 0.10 -0.05 0.03 0.08 -0.10 -0.01 0.04 -0.04 0.12 -0.00 -0.16 0.06 0.20 -0.20 0.09 0.09 -0.17 -0.07 0.21 0.03 -0.00 -0.12 0.07 -0.00 -0.16 0.09 -0.00 0.02 0.02 -0.01 -0.18 0.12 -0.01 -0.08 0.06 -0.01 -0.04 0.05 -0.01 -0.04 0.05 -0.01 -0.12 0.08 0.05 -0.09 -0.09 -0.07 -0.01 0.17 -0.02 0.01 -0.01 0.05 -0.06 -0.13 -0.08 0.03 0.15 -0.02 0.05 -0.05 0.07 0.10 -0.14 -0.01 -0.15 0.10 0.10 -0.07 -0.24 -0.13 0.08 0.24 -0.02 0.09 0.01 -0.01 -0.03 0.05 0.09 -0.09 0.04 -0.13 -0.19 -0.15 -0.03 0.04 -0.06 -0.07 0.05 0.02 -0.02 0.19 0.20 -0.17 0.25 -0.00 0.20 0.23 0.11 0.21 0.22 0.11 0.27 -0.03 0.15 -0.06 -0.10 -0.07 -0.01 -0.17 -0.02 -0.03 -0.10 -0.05 0.01 -0.19 -0.01 -0.08 0.14 -0.11 -0.02 -0.12 -0.04 -0.01 -0.14 -0.03 -0.02 -0.06 -0.04 -0.04 -0.04 -0.06 0.02 -0.07 0.01 -0.07 -0.11 -0.07 -0.05 0.03 0.02 0.00 0.01 0.05 -0.09 -0.03 -0.05 -0.08 0.13 0.06 0.18 0.12 0.09 -0.06 0.05 -0.08 0.04 0.06 0.09 -0.13 -0.02 -0.07 0.00 -0.16 -0.01 0.01 -0.21 -0.01 -0.04 -0.03 -0.20 0.05 0.09 0.09 0.03 -0.02 0.04 0.12 -0.47 -0.17 -0.05 0.02 0.56 -0.05 0.41 -0.25 -0.10 -0.06 0.02 -0.02 -0.06 0.07 -0.04 0.00 -0.03 0.07 0.01 0.03 0.00 0.06 -0.05 -0.01 0.04 -0.04 0.04 0.04 -0.03 -0.03 -0.03 0.04 0.01 0.03 -0.05 0.02 0.04 -0.03 0.01 0.02 -0.00 -0.01 0.02 -0.01 -0.01 -0.01 -0.10 0.03 0.04 0.03 0.01 -0.02 0.03 -0.01 -0.04 -0.06 0.03 0.01 0.07 0.00 -0.02 0.05 -0.03 -0.04 0.02 -0.02 -0.01 0.01 -0.04 -0.07 -0.09 0.05 0.02 0.13 0.05 0.02 -0.02 0.04 0.03 -0.05 0.05 0.03 0.24 -0.05 -0.02 0.15 -0.07 -0.03 -0.10 -0.03 -0.16 -0.30 0.03 -0.01 -0.10 0.16 0.11 -0.30 0.10 0.06 -0.04 -0.09 -0.04 -0.16 -0.09 -0.04 0.09 -0.17 -0.10 -0.09 0.01 -0.03 0.14 0.06 0.06 0.08 -0.11 -0.13 0.14 0.15 0.25 -0.18 0.00 -0.00 0.16 -0.04 -0.06 0.10 -0.02 -0.00 0.01 0.05 0.07 -0.00 0.03 0.01 0.16 -0.02 -0.01 0.11 0.02 -0.00 -0.02 0.04 0.01 0.07 -0.01 -0.01 0.01 0.04 -0.02 -0.17 -0.04 -0.01 -0.05 0.10 0.16 -0.09 0.06 0.02 0.05 -0.02 -0.02 -0.04 -0.16 -0.14 0.09 -0.13 -0.15 0.20 -0.05 0.03 -0.07 0.03 0.05 -0.03 -0.00 0.00 -0.02 0.02 -0.03 0.01 -0.02 -0.02 0.02 -0.02 -0.01 0.00 0.48 0.22 0.08 -0.17 -0.09 -0.32 -0.19 -0.04 0.51 -0.03 -0.05 -0.02 -0.01 0.05 -0.04 -0.01 -0.04 -0.01 -0.01 0.13 -0.07 0.00 -0.29 0.12 -0.01 0.04 -0.05 -0.01 0.07 -0.04 -0.00 0.00 -0.01 -0.00 -0.07 0.02 -0.02 0.02 -0.05 0.01 0.03 -0.03 -0.01 0.00 -0.02 -0.02 0.00 -0.04 0.01 0.01 -0.02 -0.01 -0.02 0.00 0.03 0.03 0.06 -0.00 -0.18 0.07 -0.04 -0.01 -0.04 0.02 0.01 -0.00 0.01 0.13 -0.05 -0.00 0.17 -0.08 0.12 -0.11 -0.05 -0.01 -0.14 -0.10 0.06 0.05 0.13 0.02 0.07 0.06 0.06 0.07 0.06 -0.06 0.05 0.05 0.04 -0.10 -0.07 -0.23 -0.15 -0.25 -0.30 0.12 0.04 0.14 0.23 0.13 0.04 -0.10 0.02 -0.03 0.00 0.01 0.14 -0.10 0.05 -0.19 0.43 0.01 0.04 -0.10 -0.03 0.07 -0.05 0.05 0.03 0.06 0.06 -0.03 0.09 0.04 0.07 -0.08 -0.03 0.02 -0.10 -0.05 0.03 -0.02 -0.01 0.06 -0.04 -0.02 0.01 -0.05 -0.04 0.01 0.04 0.04 -0.12 -0.02 -0.05 -0.11 0.26 0.02 0.09 -0.02 -0.01 -0.02 -0.05 -0.05 0.14 -0.04 0.06 0.15 -0.18 0.03 -0.13 0.11 -0.02 0.02 0.11 -0.05 -0.00 -0.11 0.12 -0.01 -0.03 0.01 -0.07 -0.03 0.01 -0.03 -0.02 0.00 0.31 -0.25 -0.12 0.15 0.09 -0.23 0.21 -0.14 -0.11 -0.03 -0.01 0.13 -0.05 0.11 -0.00 -0.07 0.18 -0.02 0.02 -0.24 0.14 -0.13 0.15 0.06 -0.05 0.10 -0.02 -0.00 -0.12 0.10 0.00 -0.20 0.14 -0.05 0.02 0.06 -0.08 0.08 -0.01 -0.02 0.08 -0.03 -0.04 0.03 -0.01 -0.07 0.05 -0.00 -0.01 0.05 -0.03 -0.04 -0.01 0.00 0.17 -0.10 -0.09 -0.08 0.08 0.05 -0.10 0.03 0.01 0.02 0.03 -0.04 0.06 -0.35 0.17 0.04 -0.13 0.07 -0.08 0.08 0.28 -0.10 0.06 0.28 0.12 -0.02 0.03 -0.02 -0.00 0.00 -0.03 -0.00 0.00 -0.09 -0.01 -0.00 0.09 -0.05 0.00 0.05 -0.07 -0.02 0.04 -0.03 0.02 0.33 0.05 0.01 0.01 -0.08 -0.19 -0.02 -0.12 -0.16 0.10 0.16 -0.26 -0.21 0.14 -0.07 0.00 -0.07 -0.15 0.04 0.02 -0.20 0.03 -0.00 -0.14 -0.02 -0.07 -0.13 -0.02 -0.03 -0.03 -0.03 -0.03 -0.04 -0.03 -0.03 -0.05 -0.03 -0.02 -0.02 -0.03 -0.02 -0.03 -0.04 -0.01 -0.01 0.07 -0.04 0.00 -0.10 0.01 -0.10 -0.03 0.01 0.06 -0.04 0.00 0.05 0.14 0.20 -0.22 0.12 0.17 -0.31 -0.09 -0.02 -0.06 -0.08 -0.04 -0.04 0.04 0.03 0.19 -0.08 -0.01 -0.01 -0.08 -0.02 -0.01 -0.07 -0.01 -0.01 0.07 -0.08 0.05 0.00 0.03 0.00 -0.00 0.04 0.05 0.25 0.21 0.18 -0.03 0.01 0.03 -0.01 -0.00 0.04 -0.03 0.03 0.01 0.60 -0.06 -0.53 -0.05 0.01 0.03 -0.04 0.00 0.02 -0.03 -0.03 0.02 -0.01 -0.03 0.02 -0.06 -0.01 0.00 -0.06 0.00 0.00 -0.07 -0.01 -0.00 -0.06 -0.02 -0.00 -0.06 -0.00 -0.00 -0.07 -0.01 -0.01 0.02 0.01 0.06 0.19 -0.03 -0.17 -0.06 -0.02 -0.02 -0.05 -0.01 -0.01 -0.02 0.03 0.02 -0.02 0.03 -0.01 0.01 -0.05 -0.11 -0.02 -0.06 -0.11 0.03 -0.03 0.01 -0.19 -0.06 -0.08 -0.09 -0.05 -0.08 0.34 0.01 -0.02 0.05 -0.05 -0.00 0.03 -0.02 -0.01 0.04 -0.05 0.00 0.10 -0.01 0.00 -0.00 -0.02 -0.04 0.01 -0.09 -0.01 -0.02 0.21 -0.13 -0.14 0.14 0.00 -0.02 0.01 0.05 -0.01 0.06 -0.07 -0.00 0.00 -0.05 0.01 -0.06 -0.02 -0.03 0.04 0.12 -0.04 0.04 0.13 -0.06 0.12 0.31 -0.05 0.10 0.27 -0.07 0.10 0.28 -0.01 0.02 0.06 0.03 -0.04 0.00 -0.04 0.01 -0.02 -0.05 0.10 0.27 -0.08 0.11 0.28 -0.02 0.23 -0.12 -0.03 0.18 -0.11 0.02 -0.02 -0.03 0.00 -0.01 -0.02 -0.04 -0.06 0.01 0.08 0.01 0.03 0.03 0.01 0.03 -0.12 -0.01 0.01 0.04 -0.09 -0.00 0.03 0.02 -0.01 0.07 -0.11 -0.00 -0.15 -0.11 0.02 -0.01 0.02 0.09 0.02 -0.11 0.14 -0.10 0.43 -0.07 0.02 0.28 -0.07 -0.00 0.01 0.05 -0.04 0.15 0.03 -0.01 0.01 0.07 0.02 -0.10 0.11 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.02 -0.04 -0.11 0.02 -0.04 -0.11 0.02 -0.03 -0.08 0.01 -0.01 -0.02 0.02 -0.06 0.00 0.03 0.04 0.04 0.03 -0.06 -0.15 0.02 -0.04 -0.10 -0.10 0.48 -0.06 -0.11 0.44 -0.02 -0.30 -0.06 -0.02 0.30 0.02 0.01 0.01 -0.01 -0.01 -0.35 0.20 -0.11 0.31 0.28 -0.09 -0.13 0.18 -0.08 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.02 -0.02 -0.01 0.01 0.01 0.01 0.02 -0.01 0.01 0.00 0.03 -0.00 -0.01 0.01 0.02 0.02 -0.07 0.05 0.00 0.02 -0.00 0.01 0.02 -0.01 0.02 0.00 0.00 -0.05 -0.14 0.05 0.08 -0.10 0.08 0.02 -0.22 0.10 -0.02 -0.23 0.07 0.06 -0.19 0.13 -0.03 0.05 -0.02 0.01 -0.01 -0.00 0.01 0.01 0.01 -0.04 -0.26 0.04 0.11 -0.20 0.16 -0.00 0.03 -0.01 -0.00 -0.01 0.01 0.20 -0.01 0.07 0.29 0.24 -0.01 -0.15 -0.01 0.09 0.04 0.02 0.01 0.05 0.01 0.00 0.12 0.02 0.01 -0.07 0.09 0.03 -0.05 0.05 0.04 -0.02 -0.08 0.06 -0.16 0.27 0.11 -0.09 -0.10 -0.10 -0.15 -0.24 -0.04 -0.09 -0.12 -0.09 -0.06 0.10 -0.27 -0.05 -0.02 -0.12 -0.09 -0.16 -0.07 -0.12 -0.27 0.03 -0.14 -0.30 0.03 0.01 0.03 -0.07 0.02 0.00 -0.04 0.04 0.04 0.04 0.01 0.05 -0.01 0.02 0.00 0.04 0.06 0.03 0.02 -0.07 0.01 0.01 -0.14 -0.16 -0.07 -0.02 0.04 0.02 0.00 0.02 0.09 -0.08 -0.06 -0.08 -0.08 0.08 -0.14 0.26 -0.15 0.09 0.12 0.03 0.01 -0.08 -0.01 0.10 -0.04 0.00 -0.01 0.03 0.01 -0.00 -0.02 0.00 -0.00 0.09 -0.29 0.03 -0.06 0.29 -0.08 -0.01 0.04 -0.01 0.14 -0.32 0.04 -0.09 0.06 -0.04 -0.14 0.25 -0.11 -0.14 0.11 -0.05 0.02 -0.25 -0.01 -0.06 -0.05 0.00 -0.12 0.11 -0.07 -0.14 0.22 -0.10 -0.15 0.31 -0.13 -0.02 -0.04 0.01 0.00 -0.06 0.01 0.00 -0.03 0.02 -0.01 -0.01 0.01 -0.00 -0.05 0.01 -0.00 -0.01 0.00 -0.04 0.01 0.09 -0.10 0.12 -0.09 -0.02 -0.02 0.02 -0.01 -0.05 0.01 -0.13 0.02 -0.06 -0.15 0.02 -0.03 0.07 -0.06 -0.01 0.01 -0.02 -0.02 -0.00 -0.05 -0.03 0.02 0.00 -0.00 0.01 0.00 -0.00 -0.10 -0.01 -0.01 -0.04 0.15 -0.03 0.03 -0.08 0.01 0.13 -0.38 0.07 0.21 0.43 -0.02 -0.03 0.07 0.08 0.06 0.16 -0.00 -0.25 0.03 0.05 -0.10 -0.07 0.13 -0.03 0.04 0.14 -0.11 0.04 0.01 -0.04 0.03 -0.10 0.04 0.13 -0.10 -0.02 0.01 0.08 -0.01 0.00 0.06 0.00 -0.03 -0.05 -0.01 -0.01 -0.00 0.01 -0.03 -0.04 -0.01 -0.02 -0.03 -0.03 -0.12 -0.08 0.04 0.06 -0.07 0.00 -0.02 -0.03 0.02 -0.05 -0.10 -0.37 0.04 -0.07 -0.31 -0.05 0.19 0.01 -0.03 -0.09 -0.00 0.03 0.09 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.01 0.03 0.02 -0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.02 0.05 0.15 0.03 -0.06 -0.15 0.00 -0.00 0.00 -0.05 0.11 0.32 0.05 -0.12 -0.31 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.08 0.20 0.56 0.08 -0.20 -0.53 0.03 0.03 -0.00 0.03 0.01 -0.02 0.02 -0.00 -0.04 0.07 0.10 -0.04 0.06 0.03 -0.02 0.02 -0.01 -0.00 -0.07 -0.02 -0.01 -0.13 -0.03 -0.01 0.04 -0.02 0.01 0.01 0.01 0.00 -0.06 0.24 -0.03 0.33 -0.16 -0.06 -0.01 -0.04 0.11 0.12 -0.18 0.11 -0.30 -0.10 0.08 -0.14 0.11 0.05 -0.03 0.07 0.14 -0.10 -0.05 0.02 -0.02 -0.07 -0.10 0.10 -0.18 -0.02 -0.02 0.05 0.09 -0.04 0.05 0.05 -0.03 -0.00 -0.06 -0.02 0.03 0.02 -0.02 -0.00 -0.06 -0.05 -0.01 -0.04 0.04 0.08 0.03 0.08 -0.10 -0.03 -0.01 0.02 -0.01 0.00 -0.03 -0.14 -0.39 -0.23 -0.02 -0.34 -0.03 0.20 -0.21 0.14 -0.08 -0.11 -0.17 0.05 -0.09 -0.02 0.07 0.31 0.07 0.06 0.30 0.08 0.04 0.29 0.05 0.02 -0.02 -0.08 0.03 -0.08 0.23 -0.03 -0.02 -0.04 0.04 0.12 -0.02 0.04 -0.04 -0.03 0.00 -0.03 -0.07 -0.01 -0.25 -0.06 -0.02 -0.10 -0.02 -0.05 0.01 -0.01 0.01 -0.12 -0.03 -0.05 -0.11 -0.01 -0.09 -0.05 -0.05 -0.07 0.06 0.03 -0.01 0.06 -0.04 -0.00 0.17 0.02 -0.01 0.09 0.01 -0.02 0.09 -0.03 -0.04 0.25 0.05 0.02 -0.08 0.02 0.05 -0.05 -0.05 -0.09 0.06 -0.01 -0.01 0.04 -0.01 -0.06 -0.32 -0.10 -0.10 -0.29 -0.05 0.08 -0.03 0.04 -0.01 0.04 0.07 -0.02 -0.01 -0.05 -0.02 -0.02 -0.01 -0.00 -0.10 -0.03 -0.01 -0.04 -0.00 -0.00 -0.13 0.01 -0.01 -0.14 0.34 -0.10 0.02 -0.28 0.06 0.17 -0.07 -0.06 0.05 -0.11 0.04 0.06 -0.25 0.11 0.26 -0.11 0.04 0.06 0.05 0.03 0.03 -0.00 -0.01 0.07 0.05 0.01 0.01 0.25 -0.04 0.04 -0.01 0.06 0.03 0.01 -0.00 -0.02 0.02 -0.02 -0.03 0.03 -0.01 0.01 0.02 0.01 -0.03 0.02 -0.01 -0.05 0.01 -0.01 -0.18 -0.01 -0.01 0.04 -0.01 0.07 0.03 0.04 0.02 -0.02 0.02 -0.01 0.23 0.08 0.04 0.25 -0.51 0.04 0.04 -0.02 0.01 -0.04 -0.04 0.01 0.01 -0.14 0.04 -0.06 -0.02 -0.01 0.06 0.01 0.01 -0.02 -0.02 0.01 -0.13 0.27 -0.05 -0.07 0.15 -0.09 -0.03 0.01 -0.05 0.16 -0.14 0.02 -0.01 0.12 -0.03 -0.02 0.19 -0.06 0.03 0.08 -0.03 0.01 0.04 0.01 0.00 0.03 -0.01 0.03 -0.07 0.05 0.04 -0.31 0.13 0.02 -0.08 0.05 -0.02 0.00 -0.00 0.03 0.01 0.00 0.00 -0.03 0.01 -0.02 -0.02 0.00 0.03 -0.01 0.01 0.00 -0.03 0.01 -0.07 0.08 -0.07 0.02 -0.05 0.04 -0.03 -0.03 0.00 0.05 -0.01 0.01 0.19 -0.07 0.11 0.12 0.66 -0.24 -0.03 -0.04 0.05 0.01 0.06 0.02 0.03 -0.01 -0.02 -0.15 0.06 0.05 -0.10 0.01 0.10 0.36 0.06 0.06 0.01 0.15 -0.05 0.03 -0.14 -0.03 0.05 -0.02 -0.08 0.17 -0.10 -0.04 -0.05 -0.02 0.09 -0.09 -0.04 0.12 -0.15 0.03 0.15 0.09 0.00 -0.01 -0.02 -0.08 -0.16 -0.04 0.06 0.11 -0.03 0.12 0.06 -0.09 0.06 0.11 0.01 -0.11 -0.25 -0.01 -0.11 -0.26 -0.02 0.03 0.03 -0.00 -0.06 -0.19 -0.02 -0.08 -0.20 -0.01 0.07 0.13 0.04 -0.01 -0.08 -0.08 0.05 0.11 -0.01 -0.05 -0.15 -0.05 -0.06 -0.18 -0.24 -0.02 0.06 -0.19 -0.05 0.26 -0.07 -0.09 -0.00 0.06 0.03 -0.03 -0.00 -0.02 0.02 0.38 0.06 0.04 -0.01 0.01 -0.10 -0.06 0.06 -0.08 0.01 0.22 -0.07 0.04 -0.19 -0.04 0.06 0.00 -0.11 0.14 -0.14 -0.01 -0.10 -0.10 0.03 -0.18 -0.05 0.03 0.16 0.07 -0.01 0.04 -0.08 -0.10 -0.11 -0.03 0.12 -0.04 -0.00 0.05 -0.07 0.08 0.06 -0.19 0.08 0.06 -0.06 0.01 0.18 -0.10 -0.01 0.17 0.01 0.04 -0.05 -0.04 0.06 0.10 -0.09 0.03 0.11 0.07 0.06 -0.11 0.05 0.00 -0.10 -0.21 0.07 0.06 -0.02 0.06 0.07 -0.14 0.04 0.08 0.23 0.14 0.07 0.18 -0.31 -0.07 0.14 0.11 -0.02 -0.17 0.08 -0.06 -0.00 0.04 -0.02 -0.19 -0.18 -0.07 0.49 0.07 0.09 -0.09 -0.18 0.08 0.03 0.05 -0.03 0.03 -0.13 -0.01 0.05 -0.03 -0.05 0.09 -0.06 -0.04 -0.08 0.07 -0.02 -0.11 -0.13 0.07 0.07 -0.08 0.06 0.03 0.02 -0.10 -0.07 0.11 -0.02 -0.05 0.12 -0.00 -0.07 0.20 -0.01 -0.12 -0.04 0.09 -0.07 0.13 0.00 -0.02 0.11 0.01 0.03 -0.11 0.04 -0.06 -0.01 0.05 0.03 -0.03 0.04 0.07 -0.17 0.04 0.03 -0.02 -0.04 -0.14 -0.06 0.10 -0.13 -0.07 0.06 0.09 -0.06 0.04 0.06 -0.08 0.06 0.06 -0.39 0.06 0.08 0.32 -0.10 0.14 -0.19 0.09 -0.01 -0.05 0.11 -0.14 -0.04 -0.05 -0.14 -0.05 -0.02 -0.16 -0.03 0.01 -0.01 0.16 -0.03 0.00 -0.08 -0.04 0.04 0.01 -0.08 -0.03 -0.09 0.11 0.04 -0.16 0.02 -0.04 -0.07 0.00 -0.11 0.07 -0.02 -0.00 -0.08 -0.03 0.06 -0.03 -0.04 0.00 -0.06 -0.01 -0.02 0.06 -0.01 -0.07 0.09 -0.03 0.14 0.10 -0.04 0.09 -0.07 0.02 0.03 0.02 0.02 0.11 0.04 0.03 0.05 0.00 0.05 -0.07 -0.02 -0.01 0.02 0.01 -0.05 -0.09 0.11 -0.04 0.08 0.04 0.07 0.01 0.03 0.08 -0.26 0.09 -0.16 -0.22 -0.49 0.27 0.04 0.01 -0.00 0.08 -0.19 0.08 0.01 0.07 -0.07 0.03 0.04 0.01 -0.11 -0.02 -0.05 -0.05 0.05 -0.04 0.01 -0.06 -0.00 0.00 -0.02 0.01 0.01 -0.05 0.02 0.07 0.01 -0.08 -0.06 0.30 -0.11 -0.09 0.02 0.00 -0.02 -0.17 0.09 0.02 0.11 -0.09 -0.01 0.02 -0.05 -0.03 0.22 -0.04 -0.03 0.12 0.01 -0.06 -0.14 0.12 -0.05 0.02 -0.01 0.10 -0.03 0.03 0.01 0.02 0.01 -0.05 0.04 0.02 0.07 0.03 0.03 -0.02 0.02 -0.02 0.00 -0.02 0.01 -0.08 -0.21 0.16 -0.08 0.03 0.05 0.05 0.04 0.05 0.07 -0.32 0.16 0.07 0.57 -0.17 0.01 0.07 -0.03 0.02 0.00 0.00 -0.01 0.05 -0.09 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 -0.09 0.01 0.00 0.01 0.03 -0.01 -0.02 0.04 0.09 0.04 -0.11 -0.01 -0.12 0.07 -0.05 0.02 0.02 0.02 0.00 0.01 0.03 -0.04 -0.00 -0.02 -0.03 0.01 0.00 -0.09 0.09 -0.01 -0.08 0.06 -0.05 0.05 0.02 0.03 0.02 0.00 -0.03 -0.02 0.01 0.00 -0.00 0.00 0.02 0.00 0.00 -0.03 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.07 0.08 0.02 0.02 -0.00 0.00 -0.04 -0.01 0.01 0.11 0.23 0.11 0.11 0.85 -0.23 -0.03 -0.04 0.01 -0.04 0.05 -0.02 0.10 -0.01 0.03 0.06 -0.04 -0.01 0.03 0.00 -0.06 -0.08 0.00 -0.01 -0.03 0.04 -0.00 -0.02 0.02 -0.04 0.02 -0.03 -0.01 -0.08 -0.03 0.06 0.06 -0.06 -0.03 -0.00 -0.05 -0.02 -0.18 -0.09 0.04 0.04 -0.01 0.01 0.06 -0.06 -0.13 0.06 0.04 -0.02 0.05 0.10 -0.01 -0.00 0.03 0.02 0.04 -0.04 -0.03 0.01 0.00 -0.06 -0.01 0.02 0.05 0.01 0.02 0.10 -0.01 0.04 0.09 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 -0.03 0.05 0.05 0.02 0.06 0.18 -0.00 0.07 0.18 -0.27 0.03 -0.05 -0.18 0.80 0.03 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.05 0.00 0.07 -0.03 0.02 0.00 -0.02 -0.00 0.04 0.04 -0.01 0.00 0.02 0.06 -0.00 -0.01 -0.06 -0.02 0.03 -0.01 -0.05 -0.03 -0.04 0.07 -0.01 -0.01 0.02 0.05 -0.04 0.02 0.06 -0.12 -0.03 -0.04 -0.01 0.02 -0.02 0.02 0.08 -0.04 0.06 -0.04 -0.05 0.10 -0.07 0.03 0.01 -0.05 -0.01 0.01 0.04 -0.01 0.01 0.04 0.00 -0.01 -0.04 0.01 -0.02 -0.05 0.00 -0.02 -0.05 -0.00 0.00 0.01 0.01 -0.01 -0.01 0.08 0.00 -0.09 0.01 -0.04 -0.10 0.00 -0.04 -0.11 0.20 0.12 0.12 0.19 0.79 -0.37 0.01 0.00 -0.01 0.01 -0.01 -0.00 0.19 -0.16 -0.05 -0.05 0.06 0.00 -0.02 -0.00 0.09 0.07 -0.03 -0.01 0.01 0.01 -0.00 0.04 0.11 0.03 -0.08 0.07 0.02 -0.10 0.08 0.01 -0.01 0.01 -0.01 -0.05 -0.04 -0.03 -0.00 -0.08 0.01 -0.02 -0.05 -0.10 -0.04 0.05 0.14 0.03 0.05 -0.01 0.05 0.05 -0.01 -0.06 0.00 -0.01 -0.03 0.04 0.10 -0.03 0.03 0.12 0.01 -0.03 -0.09 -0.01 -0.02 -0.08 0.00 -0.03 -0.07 0.00 -0.00 -0.01 -0.01 -0.02 -0.00 -0.17 0.01 0.03 -0.00 -0.06 -0.17 0.01 -0.06 -0.17 -0.25 0.73 -0.17 -0.06 0.05 0.17 -0.00 0.00 -0.01 -0.01 0.02 -0.02 0.12 0.20 0.02 -0.05 0.07 0.00 -0.04 -0.02 0.08 0.05 -0.02 -0.02 -0.16 -0.03 0.01 -0.05 -0.03 -0.15 0.11 -0.11 0.07 -0.06 -0.10 0.05 0.03 -0.05 -0.02 -0.02 0.03 -0.07 -0.07 0.08 -0.01 -0.03 -0.02 -0.08 0.01 0.03 0.13 0.06 -0.06 -0.02 0.07 -0.05 0.02 -0.03 -0.03 -0.02 0.02 0.02 0.11 -0.02 0.04 0.11 0.02 -0.04 -0.08 0.04 -0.04 -0.05 0.01 -0.03 -0.06 -0.00 -0.01 -0.01 0.03 0.02 0.01 -0.12 -0.04 0.01 0.06 -0.07 -0.13 0.03 -0.06 -0.14 0.10 -0.80 0.07 -0.05 -0.02 -0.03 -0.10 -0.13 0.03 0.12 -0.09 0.05 0.00 0.03 0.01 -0.05 -0.14 -0.18 0.09 0.15 0.09 -0.02 -0.21 0.17 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.02 -0.01 0.01 0.00 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.03 0.00 -0.00 -0.01 -0.01 0.00 -0.02 0.00 0.01 -0.01 0.01 0.01 -0.03 0.01 0.00 -0.03 0.01 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.02 0.01 0.02 -0.04 0.31 -0.12 -0.03 0.29 -0.11 -0.02 0.30 -0.12 -0.01 0.06 -0.02 0.00 0.00 0.00 -0.01 0.04 -0.01 0.13 0.41 -0.14 -0.18 0.36 -0.17 -0.07 0.22 -0.05 -0.02 0.03 0.03 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.02 0.06 0.01 -0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.00 0.02 -0.01 -0.03 -0.01 0.01 -0.02 -0.03 -0.04 0.04 -0.02 0.01 0.02 -0.04 0.00 0.00 0.03 -0.01 -0.00 0.02 -0.01 0.01 -0.06 -0.02 0.00 0.01 0.01 0.01 0.02 -0.01 0.00 -0.03 0.01 -0.01 -0.05 0.02 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.02 0.01 -0.00 0.01 -0.02 0.01 -0.01 -0.01 0.00 0.02 -0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 0.02 -0.02 0.01 -0.02 -0.02 0.01 0.04 -0.01 0.01 -0.26 0.90 -0.21 -0.06 -0.09 0.17 0.05 0.07 -0.01 0.07 -0.05 0.04 0.22 0.02 -0.01 0.11 -0.12 0.04 0.09 0.06 -0.14 -0.00 0.06 0.04 -0.14 -0.02 0.01 0.02 0.03 -0.12 0.04 0.01 0.09 -0.11 -0.02 0.05 -0.13 0.03 0.12 -0.00 0.05 0.12 0.09 0.05 0.13 -0.18 -0.04 -0.04 -0.18 -0.05 -0.05 -0.08 0.05 0.14 0.02 0.00 -0.01 0.00 -0.04 -0.09 -0.14 0.00 -0.14 -0.13 -0.14 -0.12 -0.10 0.04 0.12 -0.17 0.04 -0.02 -0.17 -0.08 0.02 -0.02 0.02 0.05 0.05 -0.00 0.01 0.19 -0.09 -0.33 -0.23 -0.00 -0.00 -0.24 -0.04 0.04 0.17 0.23 0.24 0.14 -0.05 0.00 0.01 -0.06 0.02 -0.01 -0.06 0.02 -0.00 0.01 -0.01 -0.03 0.05 0.09 0.03 -0.09 -0.02 -0.01 0.09 -0.09 -0.05 -0.02 -0.00 0.02 -0.00 -0.04 0.01 0.01 0.05 0.01 0.00 -0.01 -0.02 0.15 -0.05 0.04 -0.33 0.13 -0.00 0.00 0.02 0.02 -0.20 0.07 -0.01 0.15 -0.06 0.00 0.01 0.00 0.02 -0.15 0.06 0.00 -0.07 0.03 -0.16 0.07 -0.03 0.15 0.11 -0.04 0.01 -0.03 0.01 -0.16 0.04 -0.04 0.16 0.09 -0.00 0.01 -0.07 0.02 0.03 0.01 -0.00 -0.09 0.54 -0.20 -0.22 -0.02 -0.05 0.24 0.07 0.03 0.08 -0.28 0.07 0.02 0.05 -0.05 0.06 0.07 -0.02 0.07 -0.05 0.03 0.01 -0.00 0.01 0.06 0.11 0.01 0.07 0.04 0.14 0.09 -0.10 -0.09 -0.05 -0.01 -0.01 0.02 0.00 -0.03 0.01 0.01 0.04 -0.02 0.00 0.01 -0.05 -0.05 -0.13 0.04 -0.04 -0.10 -0.08 -0.06 -0.15 0.24 0.12 0.25 -0.19 -0.05 -0.08 -0.01 -0.05 -0.12 0.01 -0.01 -0.01 0.10 0.04 0.07 -0.20 0.05 -0.01 -0.19 -0.09 0.05 -0.10 -0.05 -0.10 -0.22 0.04 -0.00 -0.21 -0.08 0.05 -0.01 -0.03 -0.08 0.03 0.01 -0.01 0.19 0.14 0.24 -0.30 0.01 0.06 -0.30 -0.03 0.08 -0.13 -0.15 -0.20 -0.12 -0.09 -0.06 0.01 0.00 -0.02 0.00 0.01 0.02 -0.01 -0.01 0.01 0.01 -0.20 0.05 0.01 0.05 -0.21 -0.00 0.14 0.13 -0.03 -0.01 -0.01 0.02 -0.00 -0.02 0.00 0.01 0.03 -0.01 0.00 0.01 0.01 -0.01 -0.04 0.03 -0.02 -0.07 -0.02 -0.04 -0.10 0.10 0.03 0.04 -0.03 0.05 0.15 -0.00 -0.02 -0.09 -0.00 -0.01 -0.03 0.03 0.01 0.02 -0.05 0.10 0.29 0.02 -0.09 -0.22 -0.03 0.04 0.10 0.03 -0.08 -0.21 -0.01 -0.02 -0.04 -0.03 0.05 0.12 0.02 0.01 -0.01 -0.07 0.05 0.16 0.10 -0.24 -0.66 -0.03 0.00 0.03 -0.02 -0.09 -0.11 -0.03 -0.03 -0.09 -0.00 0.02 0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 0.01 -0.13 0.03 0.01 0.03 -0.14 -0.01 0.10 0.08 -0.03 -0.01 -0.01 0.02 -0.00 -0.02 -0.00 0.01 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.02 -0.02 -0.04 -0.02 -0.03 -0.06 0.06 0.01 0.03 -0.02 0.03 0.09 -0.01 -0.01 -0.05 -0.00 -0.01 -0.01 0.02 0.00 0.01 0.04 -0.12 -0.32 -0.06 0.12 0.35 -0.02 0.02 0.06 -0.01 0.01 0.04 0.02 -0.08 -0.18 -0.02 0.03 0.08 0.02 0.00 -0.01 -0.04 0.06 0.09 -0.05 0.10 0.30 0.09 -0.24 -0.64 -0.01 -0.06 -0.06 -0.02 -0.01 -0.06 -0.02 -0.01 -0.00 -0.02 0.03 -0.01 -0.11 -0.04 0.07 -0.01 0.04 -0.06 -0.05 0.00 0.05 -0.02 -0.06 0.01 -0.32 -0.07 -0.35 0.48 0.01 -0.08 -0.18 0.08 0.45 0.04 -0.04 0.03 -0.00 0.03 0.01 -0.01 0.01 0.03 0.02 -0.04 0.00 -0.01 0.01 -0.00 0.06 -0.04 -0.02 -0.06 0.08 -0.02 -0.07 0.06 -0.03 -0.02 0.02 0.01 0.10 -0.03 0.02 0.03 -0.02 -0.03 0.05 -0.00 -0.01 0.11 -0.02 0.05 0.02 0.01 0.05 0.01 0.02 -0.04 0.24 0.02 -0.24 0.01 -0.02 -0.00 0.14 0.01 0.09 0.02 0.03 0.11 0.04 0.15 0.03 0.05 0.05 -0.08 0.00 0.04 -0.01 -0.03 0.05 -0.02 -0.06 -0.14 -0.06 0.08 -0.01 -0.19 -0.13 0.15 0.05 0.01 -0.14 0.13 -0.15 -0.04 0.27 -0.09 -0.06 -0.26 0.24 0.18 0.01 0.02 0.12 -0.07 -0.03 0.22 -0.06 -0.00 -0.05 0.05 0.03 -0.04 0.01 0.03 -0.06 0.03 0.04 -0.10 0.02 -0.06 0.20 -0.06 -0.04 -0.08 0.01 0.00 -0.10 0.05 0.17 -0.08 0.04 -0.07 -0.10 -0.01 0.03 -0.05 0.02 0.20 -0.12 0.09 -0.08 -0.14 0.07 -0.01 0.13 -0.07 0.12 0.03 0.18 -0.06 0.21 -0.03 0.22 -0.10 0.12 -0.09 -0.13 0.11 0.04 -0.05 0.02 0.05 -0.16 -0.05 0.02 0.05 -0.02 -0.01 0.03 -0.01 0.06 0.18 0.04 0.10 -0.05 -0.16 -0.11 0.19 0.01 0.04 -0.11 0.15 0.19 0.04 -0.21 0.00 0.06 0.26 -0.20 -0.20 -0.06 0.00 -0.13 0.06 -0.02 0.24 -0.11 0.00 -0.05 0.00 -0.01 -0.04 0.02 -0.02 -0.09 0.02 -0.01 -0.07 0.04 0.03 0.11 -0.04 0.06 -0.15 0.08 0.02 -0.16 0.05 0.07 -0.05 0.06 -0.11 -0.09 0.03 -0.02 -0.07 0.02 0.10 -0.14 0.04 -0.12 -0.18 0.03 -0.03 0.13 -0.04 -0.15 -0.01 -0.14 0.00 0.23 -0.15 0.09 -0.15 0.02 -0.12 -0.19 0.02 -0.13 0.14 -0.09 -0.05 -0.10 0.14 0.03 -0.02 0.01 -0.02 -0.03 0.01 -0.01 -0.02 0.01 0.12 0.01 -0.19 -0.15 0.22 0.01 0.04 -0.08 0.13 -0.01 0.00 0.00 0.01 -0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 0.00 0.02 -0.10 0.03 0.03 -0.06 0.01 -0.01 0.05 0.01 -0.01 0.03 -0.03 -0.02 0.19 -0.07 0.04 -0.19 0.08 0.01 0.07 -0.04 -0.00 0.14 -0.07 -0.20 0.09 -0.06 0.16 0.14 -0.03 0.01 -0.17 0.07 -0.20 -0.13 0.02 0.20 -0.08 0.06 -0.02 0.11 -0.05 0.01 -0.00 0.00 -0.02 -0.11 0.05 -0.39 -0.28 0.02 0.40 -0.16 0.10 0.03 -0.03 0.04 -0.00 0.14 0.01 -0.02 -0.04 0.01 -0.03 0.02 -0.01 0.16 0.00 -0.05 -0.05 0.01 -0.09 -0.06 -0.06 -0.02 -0.04 0.06 0.10 0.01 0.00 0.00 -0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.02 -0.12 -0.10 -0.03 -0.34 0.02 0.09 -0.04 -0.06 -0.20 0.06 0.08 0.21 -0.02 0.01 -0.05 -0.15 -0.04 -0.09 -0.19 0.01 0.11 -0.22 0.01 0.18 0.05 0.06 0.06 0.11 0.05 0.07 0.17 -0.02 -0.03 0.10 0.01 -0.01 0.17 0.00 0.00 0.09 0.03 0.02 -0.01 -0.02 0.01 0.40 0.01 -0.13 0.06 -0.02 -0.01 0.19 -0.00 0.01 0.08 -0.14 -0.08 -0.00 -0.25 -0.33 -0.01 -0.01 0.02 -0.01 0.01 0.01 0.10 0.03 0.00 0.04 0.12 -0.10 0.01 -0.07 0.08 -0.09 -0.09 -0.08 0.01 0.01 -0.01 -0.01 0.02 0.02 -0.02 -0.03 -0.01 -0.05 -0.02 0.03 -0.07 0.01 0.15 0.10 0.07 0.07 0.01 -0.06 -0.17 0.06 0.00 -0.01 -0.05 0.08 0.19 -0.22 -0.03 -0.06 -0.10 -0.06 -0.12 0.07 -0.05 -0.05 0.05 -0.06 -0.22 0.06 -0.07 -0.20 0.01 0.12 0.32 0.02 0.02 0.03 0.05 0.01 0.04 0.06 -0.01 -0.06 -0.02 -0.01 -0.00 -0.16 0.06 0.16 0.03 -0.06 -0.15 0.07 -0.06 -0.16 0.24 0.07 0.06 0.12 -0.25 -0.47 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.04 0.05 -0.01 0.02 -0.01 0.04 -0.04 -0.07 -0.09 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 0.01 0.02 0.01 -0.02 0.02 0.06 -0.11 -0.08 -0.11 -0.03 -0.01 0.02 0.04 -0.02 0.02 0.01 0.01 -0.00 0.04 0.12 -0.05 0.02 0.04 0.02 0.08 -0.08 0.12 0.01 0.01 -0.01 0.03 -0.02 -0.00 0.03 -0.08 0.12 0.30 0.03 -0.03 -0.06 -0.02 -0.02 -0.08 -0.01 -0.02 -0.03 0.00 0.01 0.00 0.11 -0.06 -0.07 0.12 -0.18 -0.52 0.05 -0.19 -0.54 -0.11 -0.09 -0.07 -0.07 0.15 0.19 -0.01 0.00 -0.00 -0.01 0.02 -0.01 0.05 0.01 0.00 -0.05 -0.01 -0.02 0.01 -0.08 -0.01 -0.01 0.06 0.07 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.00 -0.01 -0.00 -0.03 -0.00 0.02 -0.09 0.35 -0.09 0.08 -0.28 0.14 -0.01 0.04 -0.06 0.02 0.06 -0.01 -0.03 -0.05 0.02 -0.05 -0.29 0.09 -0.01 -0.08 -0.02 -0.03 0.43 -0.19 0.07 -0.03 -0.01 -0.05 -0.09 -0.00 0.08 -0.01 -0.16 0.09 0.05 0.04 -0.07 -0.03 0.04 0.06 0.01 0.02 -0.01 0.00 0.00 -0.02 -0.14 0.11 0.07 0.16 0.28 -0.20 0.09 0.25 0.14 -0.01 0.10 0.04 0.08 -0.19 0.01 0.02 -0.01 0.02 -0.02 0.01 0.05 0.00 -0.02 0.03 -0.14 0.29 -0.01 0.32 -0.03 0.11 -0.16 -0.24 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.04 0.06 0.06 -0.08 -0.01 0.17 -0.02 -0.06 -0.17 -0.01 0.01 0.00 0.16 0.04 0.07 -0.08 -0.03 -0.08 -0.10 -0.06 0.04 -0.10 0.12 0.03 0.10 -0.11 0.00 0.07 0.10 -0.08 -0.22 -0.06 -0.08 0.06 -0.13 0.09 0.02 0.16 -0.02 -0.30 -0.05 -0.03 -0.00 -0.01 0.00 0.03 -0.04 -0.01 0.21 0.05 0.21 0.18 0.14 0.16 0.08 -0.07 -0.07 0.02 -0.15 -0.29 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.04 -0.00 -0.02 0.00 -0.01 0.02 0.03 0.01 -0.04 -0.13 -0.13 -0.03 0.08 0.12 0.02 0.07 0.01 -0.01 0.01 0.04 -0.21 0.08 0.03 -0.11 0.03 0.02 -0.10 0.05 -0.01 0.03 -0.02 -0.01 0.01 -0.00 -0.05 0.57 -0.20 0.07 -0.42 0.17 -0.04 0.38 -0.15 -0.05 0.02 -0.02 0.02 0.01 -0.00 0.01 -0.01 0.00 -0.06 0.01 -0.01 0.03 -0.00 0.01 0.03 0.00 0.00 -0.04 0.14 -0.03 0.01 -0.13 0.04 -0.10 -0.01 0.01 0.04 -0.01 0.01 -0.07 -0.10 -0.05 0.02 -0.16 0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 0.12 -0.00 0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.03 0.12 0.42 0.36 0.11 -0.21 -0.40 -0.13 -0.24 0.02 -0.02 -0.01 0.01 -0.08 0.02 0.01 -0.05 0.01 0.01 -0.04 0.03 -0.00 0.02 -0.00 0.00 -0.00 -0.02 -0.01 0.23 -0.07 0.03 -0.21 0.07 -0.01 0.16 -0.07 -0.02 0.01 0.01 0.00 0.01 0.01 0.00 -0.00 0.01 -0.02 0.00 -0.01 0.01 -0.00 -0.00 0.01 0.00 0.00 0.11 -0.43 0.07 0.01 -0.05 0.02 -0.03 -0.01 -0.02 0.02 -0.01 -0.03 -0.04 -0.02 -0.02 0.00 -0.07 0.04 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 -0.01 -0.00 -0.00 0.01 -0.02 0.01 -0.02 -0.00 0.00 0.02 0.03 -0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.02 0.01 -0.02 0.04 -0.02 -0.06 -0.09 -0.05 -0.11 0.00 -0.00 -0.01 -0.03 -0.00 0.00 -0.06 0.16 0.44 0.17 0.00 -0.05 0.06 0.05 0.10 -0.07 0.01 0.08 0.02 -0.08 -0.21 0.02 -0.08 -0.22 0.01 -0.04 -0.10 -0.04 0.03 0.07 -0.04 0.02 0.08 0.01 0.00 0.01 0.00 -0.00 0.00 0.07 -0.02 -0.08 -0.09 0.14 0.39 -0.09 0.13 0.39 -0.17 -0.15 -0.20 -0.08 0.17 0.24 -0.05 -0.13 0.04 0.08 -0.11 0.05 0.00 0.00 0.00 -0.02 -0.02 0.03 0.02 -0.03 0.01 -0.00 -0.01 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.00 0.00 -0.01 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.05 0.36 -0.14 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.21 0.43 -0.12 -0.29 0.34 -0.17 0.01 -0.02 0.01 0.29 -0.09 0.07 -0.25 -0.17 0.03 -0.00 0.03 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.17 -0.18 0.09 -0.11 -0.23 0.05 0.01 0.01 0.03 0.01 0.01 -0.01 0.02 0.02 -0.01 0.03 -0.03 0.01 -0.03 -0.01 -0.01 0.05 0.08 -0.14 0.07 -0.15 0.02 0.01 0.09 0.13 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 0.02 0.01 -0.02 0.20 0.07 0.12 0.03 0.14 0.36 -0.03 -0.10 -0.28 -0.09 -0.05 -0.10 0.17 0.01 -0.07 0.16 -0.06 -0.14 0.02 0.05 0.10 -0.04 0.04 0.13 -0.08 -0.08 0.06 -0.12 0.10 -0.01 -0.17 -0.02 -0.01 -0.13 -0.09 0.00 -0.16 0.03 -0.05 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.07 -0.03 -0.07 -0.10 -0.08 -0.02 -0.12 0.01 -0.05 -0.16 -0.26 -0.44 -0.11 -0.02 -0.09 -0.03 -0.04 0.01 -0.03 0.03 -0.02 -0.03 -0.01 -0.00 -0.06 -0.08 0.12 -0.09 0.14 -0.02 -0.03 -0.09 -0.13 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.05 0.02 0.05 0.06 0.08 0.19 -0.00 -0.06 -0.16 -0.06 -0.03 -0.06 -0.10 -0.02 -0.03 0.15 -0.01 -0.08 0.08 0.04 0.07 0.02 0.03 0.07 -0.01 0.19 -0.06 0.03 -0.18 0.08 0.30 0.05 0.03 -0.02 0.29 -0.10 0.04 -0.28 0.11 0.07 0.02 0.01 0.00 0.00 -0.00 -0.05 -0.02 -0.04 -0.21 0.14 -0.13 -0.16 -0.22 0.04 -0.18 -0.21 -0.36 -0.10 0.07 0.10 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.02 0.01 -0.01 0.00 -0.01 -0.02 -0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.05 -0.00 0.01 0.03 -0.01 0.03 0.09 0.02 -0.05 -0.15 0.01 -0.03 -0.08 -0.00 0.01 0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.12 0.30 0.81 -0.06 0.14 0.40 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.01 0.02 0.05 -0.00 0.01 0.03 -0.01 0.02 0.08 0.02 -0.05 -0.14 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.06 -0.16 -0.44 -0.13 0.29 0.80 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.07 -0.02 -0.39 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.06 0.11 -0.05 -0.05 -0.04 -0.05 -0.02 0.11 -0.04 0.79 -0.03 0.01 0.02 -0.03 0.00 0.02 0.04 0.01 -0.01 0.02 0.01 0.01 -0.01 -0.00 -0.00 0.04 -0.00 0.02 -0.01 0.01 -0.05 -0.00 -0.01 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.12 0.27 0.02 -0.00 0.01 0.02 0.01 -0.01 0.00 0.01 0.01 -0.01 -0.12 -0.10 -0.18 -0.00 0.07 0.12 0.00 0.01 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.02 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.17 0.03 0.01 -0.07 -0.04 -0.08 -0.04 0.02 0.07 0.02 0.01 0.02 0.29 0.05 0.04 -0.07 -0.01 0.01 -0.10 -0.03 -0.05 -0.06 -0.01 0.00 -0.01 -0.15 0.05 -0.05 0.14 -0.06 0.03 0.00 -0.00 -0.15 0.22 -0.10 -0.09 -0.26 0.08 0.03 0.02 0.04 0.00 -0.02 0.01 0.02 0.00 0.01 0.02 0.35 -0.13 0.09 -0.34 0.14 0.22 0.22 0.37 0.09 -0.16 -0.27 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.06 0.04 -0.15 0.03 -0.06 -0.05 -0.05 -0.15 -0.23 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.00 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.02 -0.00 -0.01 -0.01 -0.02 -0.01 0.00 -0.02 0.01 -0.00 0.04 -0.05 -0.13 0.00 -0.03 0.07 -0.01 0.06 0.02 -0.06 0.30 0.77 0.01 -0.01 0.00 -0.00 0.00 0.01 0.02 -0.17 -0.23 0.02 -0.02 -0.25 -0.04 -0.03 -0.05 -0.01 0.04 0.06 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.02 -0.00 0.01 0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.03 0.08 0.09 -0.04 -0.03 -0.02 -0.04 -0.01 0.01 0.01 -0.04 0.04 0.00 -0.00 0.16 -0.05 -0.20 -0.11 -0.04 -0.08 -0.08 -0.04 -0.09 -0.01 -0.01 -0.03 -0.14 -0.00 0.07 -0.03 0.13 0.36 0.12 0.08 0.17 0.01 0.03 -0.01 0.01 -0.03 0.01 -0.02 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.00 0.03 -0.13 0.21 -0.06 -0.01 -0.03 -0.07 -0.01 -0.01 -0.02 -0.01 -0.00 -0.02 0.22 0.18 0.28 0.06 -0.31 -0.57 0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.04 0.11 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 -0.10 0.23 0.17 -0.09 -0.05 -0.08 -0.14 -0.04 -0.04 0.01 -0.18 -0.02 -0.02 -0.04 -0.09 0.04 0.16 0.06 0.03 0.08 0.05 0.03 0.05 0.02 0.01 0.03 0.05 -0.01 -0.07 0.03 -0.08 -0.24 -0.10 -0.05 -0.09 -0.00 -0.03 0.01 -0.01 0.03 -0.02 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.00 -0.02 0.01 0.01 0.00 -0.01 -0.21 0.63 -0.24 0.01 0.02 0.04 0.03 0.05 -0.00 0.04 -0.03 0.03 -0.09 -0.03 -0.09 -0.02 0.22 0.32 0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.11 -0.14 0.17 0.04 -0.12 0.03 -0.04 -0.09 -0.06 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.02 0.04 -0.01 -0.01 -0.00 -0.00 -0.01 0.01 0.02 0.00 0.00 0.01 -0.13 -0.15 0.03 -0.04 0.06 -0.03 0.14 0.06 0.01 -0.04 -0.17 0.04 -0.00 0.06 -0.02 0.20 0.65 -0.26 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.26 -0.33 0.11 -0.22 0.14 -0.09 0.03 0.04 0.05 0.01 -0.03 -0.06 0.01 0.02 -0.00 0.02 -0.02 0.01 0.00 -0.00 -0.00 -0.04 -0.00 0.02 -0.13 0.16 -0.03 -0.04 -0.01 -0.05 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.02 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.00 0.03 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.02 0.00 0.00 0.01 -0.08 -0.14 0.04 -0.17 0.14 -0.07 0.24 0.02 0.04 -0.00 -0.11 0.04 -0.07 0.15 -0.07 0.36 -0.27 0.11 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.34 -0.37 0.09 -0.40 0.30 -0.16 0.03 0.04 0.06 0.01 -0.03 -0.06 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.04 0.13 -0.25 0.06 0.11 -0.13 -0.10 -0.03 0.01 -0.00 0.05 0.03 -0.01 -0.02 -0.02 0.00 0.01 -0.06 -0.01 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.01 0.10 0.04 0.00 -0.01 0.01 0.03 0.01 0.03 -0.01 0.01 -0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.67 0.15 -0.33 0.00 -0.00 -0.01 -0.07 -0.06 0.01 -0.07 0.04 -0.02 0.16 0.19 0.24 0.05 -0.16 -0.33 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.04 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 0.03 -0.25 0.03 -0.04 -0.06 -0.18 -0.20 -0.14 -0.02 0.03 -0.07 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.03 0.00 -0.01 -0.01 0.00 0.01 0.01 0.03 -0.01 0.01 -0.03 0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.30 0.36 0.76 0.00 -0.00 -0.00 -0.09 -0.08 0.01 -0.09 0.04 -0.03 0.01 0.04 0.03 -0.00 -0.01 0.02 -0.00 -0.02 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.00 -0.01 0.01 0.01 0.01 0.00 -0.00 0.01 0.13 0.03 0.02 -0.07 -0.01 -0.00 -0.05 0.00 0.03 0.01 0.01 0.02 0.07 0.01 0.02 0.01 -0.00 -0.01 0.05 -0.03 -0.08 -0.05 -0.01 -0.00 0.04 0.15 -0.05 0.06 -0.14 0.06 -0.00 0.00 -0.00 -0.04 -0.06 0.01 -0.05 0.05 -0.02 -0.01 -0.00 0.00 -0.06 -0.02 0.00 0.01 0.00 0.00 -0.44 -0.35 0.07 -0.45 0.19 -0.14 0.20 0.19 0.31 0.07 -0.17 -0.32 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.03 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.02 0.00 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.01 0.03 0.10 0.26 -0.00 -0.08 -0.20 0.11 0.00 -0.05 0.00 0.00 0.01 0.06 -0.02 -0.05 0.03 0.00 0.01 -0.23 -0.03 -0.01 -0.01 0.01 0.03 0.02 0.05 -0.00 0.02 -0.03 0.02 0.01 0.00 -0.00 -0.03 -0.01 0.00 -0.03 0.01 -0.00 0.00 0.00 0.00 0.05 0.03 -0.05 0.01 -0.00 -0.01 -0.20 -0.15 0.01 -0.18 0.06 -0.07 -0.26 -0.32 -0.45 -0.08 0.23 0.50 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.04 -0.00 0.02 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.06 0.11 0.32 -0.15 -0.07 -0.14 -0.08 -0.05 -0.12 0.02 0.01 0.03 -0.11 -0.03 -0.05 0.11 0.04 0.06 0.36 0.01 -0.09 -0.04 -0.02 -0.03 -0.04 -0.07 0.03 -0.04 0.07 -0.02 0.01 -0.00 0.00 0.04 0.01 0.01 0.04 -0.00 0.01 0.02 0.00 0.00 -0.04 0.02 0.03 0.03 -0.00 -0.01 0.31 0.21 -0.04 0.29 -0.09 0.07 0.13 0.10 0.10 0.05 -0.26 -0.51 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.09 0.03 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.14 0.03 0.01 -0.14 0.01 -0.02 -0.01 0.04 -0.01 -0.07 0.02 -0.02 0.07 0.03 -0.00 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.59 -0.35 0.04 0.64 -0.17 0.17 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.03 -0.02 0.02 -0.04 0.03 -0.01 -0.02 -0.02 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.09 0.01 0.01 0.01 -0.00 -0.00 -0.01 0.01 0.03 -0.00 -0.00 -0.00 -0.06 0.03 -0.02 0.03 -0.01 -0.03 -0.07 -0.02 -0.03 -0.02 0.01 0.04 0.04 0.09 -0.03 -0.01 -0.12 0.04 -0.23 -0.01 -0.04 -0.05 -0.06 0.01 0.02 0.02 -0.00 0.31 0.02 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.52 0.36 -0.06 0.55 -0.18 0.15 0.06 0.06 0.11 0.02 -0.03 -0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.03 0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.02 0.01 0.00 0.00 0.01 0.39 -0.14 -0.03 0.01 0.03 0.05 0.02 0.03 0.01 -0.01 -0.04 0.24 -0.17 0.10 -0.16 -0.19 0.04 0.00 0.25 -0.09 -0.22 -0.16 0.02 0.23 -0.11 0.08 -0.03 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.11 -0.02 -0.57 0.18 -0.16 -0.06 -0.05 -0.10 -0.01 0.03 0.04 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.02 -0.00 0.01 -0.02 -0.01 0.01 -0.02 0.02 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.21 -0.03 -0.03 -0.07 -0.00 0.02 0.05 -0.03 -0.11 0.03 0.01 0.02 0.25 -0.01 0.05 -0.17 0.03 0.14 0.21 0.09 0.15 0.07 -0.07 -0.20 0.11 0.07 -0.01 0.20 0.03 0.02 -0.19 -0.07 -0.01 -0.08 0.05 -0.03 -0.14 -0.05 -0.00 0.21 0.03 0.02 0.00 0.01 0.00 -0.00 0.01 0.02 -0.27 -0.07 -0.01 -0.25 -0.03 -0.03 -0.24 -0.24 -0.44 -0.07 0.14 0.20 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.02 -0.33 -0.04 0.01 0.28 0.02 -0.06 -0.02 0.01 0.04 -0.05 -0.02 -0.04 0.06 0.03 -0.02 0.11 -0.02 -0.10 0.08 -0.08 -0.23 -0.21 0.12 0.41 0.11 -0.06 0.04 0.17 0.08 0.00 -0.13 0.02 -0.03 0.00 0.05 -0.02 -0.06 -0.08 0.02 0.08 -0.00 0.01 -0.01 -0.02 0.01 0.03 -0.01 -0.04 -0.43 -0.26 0.03 -0.28 -0.01 -0.04 0.07 0.13 0.14 0.03 -0.03 -0.10 0.00 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 -0.01 0.01 -0.02 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 0.12 -0.05 -0.00 0.00 0.01 -0.01 0.01 0.02 0.02 -0.01 -0.04 -0.13 -0.10 0.02 0.13 -0.06 0.04 -0.03 0.21 -0.08 0.16 -0.01 0.03 -0.14 -0.06 0.00 0.01 -0.05 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.40 -0.46 0.11 0.53 -0.33 0.21 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 0.12 -0.01 -0.07 -0.21 -0.03 -0.01 0.09 0.00 -0.03 -0.09 -0.05 -0.09 0.00 0.01 0.01 -0.33 -0.01 0.09 0.18 -0.07 -0.25 0.31 0.18 0.37 -0.03 0.01 -0.01 -0.02 -0.02 0.00 0.03 0.01 0.00 -0.00 -0.02 0.00 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.02 0.07 0.04 -0.00 0.10 -0.03 0.03 -0.17 -0.21 -0.32 -0.06 0.21 0.42 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.03 -0.20 -0.01 0.04 -0.04 0.01 0.04 -0.02 -0.01 -0.03 -0.20 -0.04 -0.01 0.19 -0.01 -0.09 -0.15 -0.01 0.01 0.34 0.04 -0.02 0.16 -0.10 0.06 0.13 0.15 -0.03 -0.15 -0.03 -0.01 0.01 0.08 -0.03 0.04 -0.08 0.03 0.06 0.01 0.01 0.00 0.01 -0.01 -0.02 -0.00 0.01 -0.40 -0.21 0.02 -0.51 0.11 -0.12 0.11 0.12 0.22 0.03 -0.10 -0.16 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.31 0.03 -0.03 0.12 0.01 -0.01 0.05 -0.01 -0.04 0.03 0.02 0.03 -0.32 -0.06 -0.03 -0.21 0.02 0.12 0.08 0.01 -0.01 -0.27 -0.05 -0.03 0.11 -0.10 0.05 0.09 0.14 -0.04 -0.14 -0.02 -0.02 0.05 0.08 -0.02 0.07 -0.07 0.04 0.05 0.01 0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.35 -0.21 0.02 -0.45 0.12 -0.11 -0.15 -0.15 -0.25 -0.02 0.09 0.16 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.03 -0.07 0.01 0.00 0.01 -0.02 -0.01 -0.04 -0.00 -0.00 -0.00 0.00 0.02 0.01 0.12 0.10 0.26 -0.10 -0.04 -0.08 0.01 0.01 0.02 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 -0.01 0.00 -0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.04 -0.01 0.01 -0.40 -0.13 -0.43 0.20 -0.17 -0.66 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.06 -0.35 0.14 0.02 0.02 0.04 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.13 0.21 -0.10 0.05 0.22 -0.07 -0.05 0.45 -0.17 -0.09 -0.27 0.08 0.16 -0.23 0.11 0.00 -0.05 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.38 0.04 0.04 -0.38 -0.06 -0.04 -0.04 -0.01 -0.04 0.02 -0.03 -0.09 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.01 -0.01 -0.00 -0.01 0.02 0.02 0.05 -0.00 -0.00 -0.00 0.15 0.02 0.01 -0.02 -0.02 -0.04 0.02 0.01 0.01 0.02 0.00 0.00 -0.23 0.01 -0.04 -0.23 -0.08 -0.01 -0.23 -0.05 -0.02 0.27 0.15 -0.01 0.29 -0.05 0.06 0.05 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.31 -0.29 0.06 -0.39 0.21 -0.14 -0.25 -0.03 -0.23 0.13 -0.02 -0.29 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.04 0.00 0.00 0.00 -0.04 -0.04 -0.14 -0.00 -0.00 -0.00 0.02 0.01 0.01 0.06 0.07 0.15 -0.04 -0.02 -0.04 0.00 0.00 0.00 -0.03 -0.00 -0.00 -0.03 -0.01 -0.00 -0.03 -0.01 -0.00 0.04 0.02 -0.00 0.04 -0.01 0.01 0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.05 -0.04 0.01 -0.06 0.03 -0.02 0.54 0.06 0.46 -0.29 0.02 0.58 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.02 -0.00 -0.01 -0.00 0.00 0.00 -0.36 -0.20 -0.40 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.05 -0.11 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.51 0.28 0.56 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.08 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.40 0.88 -0.26 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 -0.06 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.58 0.73 -0.35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.51 -0.04 0.49 0.66 -0.00 0.23 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.08 -0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.49 0.05 -0.49 0.67 -0.01 0.24 17 17 16 9 9 9 9 9 9 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 298.150 1.00000 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 17 17 16 9 9 9 9 9 9 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 34.96885 34.96885 31.97207 18.99840 18.99840 18.99840 18.99840 18.99840 18.99840 15.99491 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 435.93871 1.0 0.00305 -6.3E-4 -0.00305 1.0 2.0E-4 6.3E-4 -2.0E-4 1.0 asymmetric 1 0.01627 0.00394 0.00375 0.33906 0.08200 0.07820 418147.8 18.17 36.61 38.77 44.12 56.49 68.80 91.35 135.15 145.95 161.83 174.19 203.77 237.57 255.48 270.18 283.18 290.37 303.34 350.85 402.11 424.83 438.98 454.48 495.68 508.45 527.18 556.32 577.24 631.71 645.18 658.07 672.57 697.91 726.62 736.59 758.97 759.98 772.35 792.20 800.65 874.77 910.07 934.78 982.72 987.97 1013.35 1042.28 1054.75 1103.91 1155.46 1164.01 1246.19 1298.90 1317.88 1416.48 1510.79 1527.49 1539.88 1566.34 1584.96 1601.55 1629.52 1642.91 1652.24 1678.73 1701.76 1798.10 1859.24 1889.79 1909.91 2040.47 2051.65 2105.43 2139.73 2199.99 2278.85 2299.60 2359.14 2367.31 3330.81 4632.63 4642.32 5089.86 5244.51 0.159264 0.183529 0.184473 0.101085 -2671.825828 -2671.801563 -2671.800619 -2671.884007 115.166 86.843 175.505 0.000 0.000 0.000 0.889 2.981 44.107 0.889 2.981 36.245 113.389 80.882 95.153 1 0.593 1.987 7.547 2 0.593 1.985 6.156 3 0.593 1.984 6.043 4 0.594 1.984 5.786 5 0.594 1.981 5.296 6 0.595 1.978 4.906 7 0.597 1.972 4.346 8 0.603 1.954 3.576 9 0.604 1.948 3.426 10 0.607 1.939 3.226 11 0.609 1.932 3.083 12 0.615 1.912 2.782 13 0.624 1.885 2.490 14 0.628 1.870 2.354 15 0.632 1.857 2.250 16 0.636 1.844 2.163 17 0.639 1.837 2.116 18 0.643 1.824 2.036 19 0.659 1.773 1.775 20 0.680 1.712 1.537 21 0.689 1.683 1.444 22 0.696 1.664 1.389 23 0.703 1.643 1.331 24 0.723 1.586 1.191 25 0.730 1.568 1.151 26 0.739 1.541 1.095 27 0.755 1.499 1.013 28 0.767 1.468 0.958 29 0.799 1.385 0.830 30 0.807 1.364 0.801 31 0.816 1.345 0.774 32 0.825 1.322 0.745 33 0.841 1.283 0.697 34 0.860 1.239 0.646 35 0.867 1.224 0.629 36 0.882 1.189 0.593 37 0.883 1.188 0.591 38 0.892 1.169 0.572 39 0.906 1.138 0.543 40 0.912 1.126 0.531 41 0.967 1.015 0.436 0.319320e-46 -46.495774 -107.060475 0.576185e+27 26.760562 61.618470 0.479530e-62 -62.319184 -143.495225 1 0.164036e+02 1.214940 2.797502 2 0.813873e+01 0.910556 2.096634 3 0.768540e+01 0.885666 2.039322 4 0.675221e+01 0.829446 1.909870 5 0.526976e+01 0.721791 1.661985 6 0.432414e+01 0.635900 1.464214 7 0.325108e+01 0.512028 1.178989 8 0.218737e+01 0.339922 0.782698 9 0.202258e+01 0.305907 0.704376 10 0.181989e+01 0.260044 0.598774 11 0.168757e+01 0.227263 0.523292 12 0.143510e+01 0.156883 0.361237 13 0.122238e+01 0.087206 0.200798 14 0.113207e+01 0.053874 0.124049 15 0.106664e+01 0.028017 0.064512 16 0.101430e+01 0.006167 0.014200 17 0.987309e+00 -0.005547 -0.012772 18 0.941741e+00 -0.026069 -0.060025 19 0.802666e+00 -0.095465 -0.219816 20 0.688114e+00 -0.162340 -0.373801 21 0.645773e+00 -0.189920 -0.437308 22 0.621508e+00 -0.206554 -0.475607 23 0.596567e+00 -0.224341 -0.516564 24 0.537435e+00 -0.269674 -0.620947 25 0.520935e+00 -0.283216 -0.652129 26 0.498091e+00 -0.302691 -0.696972 27 0.465417e+00 -0.332158 -0.764821 28 0.443860e+00 -0.352754 -0.812247 29 0.394021e+00 -0.404481 -0.931352 30 0.382910e+00 -0.416903 -0.959955 31 0.372678e+00 -0.428667 -0.987041 32 0.361602e+00 -0.441769 -1.017210 33 0.343281e+00 -0.464351 -1.069207 34 0.323979e+00 -0.489484 -1.127078 35 0.317608e+00 -0.498109 -1.146939 36 0.303881e+00 -0.517296 -1.191118 37 0.303279e+00 -0.518158 -1.193102 38 0.296029e+00 -0.528666 -1.217300 39 0.284851e+00 -0.545383 -1.255790 40 0.280252e+00 -0.552452 -1.272067 41 0.243572e+00 -0.613372 -1.412342 0.865268e+11 10.937151 25.183720 1 0.169112e+02 1.228176 2.827979 2 0.865407e+01 0.937220 2.158030 3 0.820164e+01 0.913901 2.104335 4 0.727070e+01 0.861576 1.983852 5 0.579343e+01 0.762936 1.756724 6 0.485295e+01 0.686006 1.579587 7 0.378931e+01 0.578560 1.332183 8 0.274379e+01 0.438350 1.009339 9 0.258347e+01 0.412203 0.949133 10 0.238732e+01 0.377911 0.870172 11 0.226009e+01 0.354125 0.815403 12 0.201971e+01 0.305289 0.702954 13 0.182069e+01 0.260235 0.599213 14 0.173757e+01 0.239943 0.552489 15 0.167801e+01 0.224796 0.517611 16 0.163084e+01 0.212412 0.489097 17 0.160670e+01 0.205934 0.474181 18 0.156624e+01 0.194859 0.448680 19 0.144566e+01 0.160066 0.368566 20 0.135059e+01 0.130523 0.300540 21 0.131671e+01 0.119492 0.275140 22 0.129767e+01 0.113163 0.260568 23 0.127839e+01 0.106664 0.245602 24 0.123405e+01 0.091335 0.210305 25 0.122206e+01 0.087093 0.200540 26 0.120576e+01 0.081260 0.187109 27 0.118309e+01 0.073018 0.168130 28 0.116859e+01 0.067662 0.155797 29 0.113659e+01 0.055605 0.128036 30 0.112978e+01 0.052993 0.122021 31 0.112361e+01 0.050615 0.116546 32 0.111705e+01 0.048074 0.110695 33 0.110650e+01 0.043951 0.101201 34 0.109579e+01 0.039726 0.091473 35 0.109235e+01 0.038360 0.088328 36 0.108510e+01 0.035470 0.081674 37 0.108479e+01 0.035345 0.081385 38 0.108106e+01 0.033851 0.077944 39 0.107545e+01 0.031589 0.072737 40 0.107319e+01 0.030675 0.070631 41 0.105617e+01 0.023735 0.054651 0.100000e+01 0.000000 0.000000 0.357760e+09 8.553592 19.695373 0.186131e+08 7.269819 16.739377 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8019 -2.2625 -4.2557 8.3364 -195.7566 -170.0435 -185.8876 -10.3037 -3.0614 -8.6779 -11.8607 13.8524 -1.9917 -10.3037 -3.0614 -8.6779 -25.8008 -54.1430 -81.3589 -36.3822 -29.4953 -14.2142 -92.3982 -56.0742 -23.0857 -16.2358 -12729.7569 -2068.1373 -1758.8221 -322.2067 -121.1550 -129.9326 -86.6617 -163.5263 -106.2259 -2333.2906 -2592.5378 -690.1921 -142.3783 -78.1692 -198.3066 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2671.9850922 2.067E-9 1.028E-5 0.1592641 0.1835288 -2671.8015635 -2671.8006193 -2671.8840074 -8.9385291,8.6438609,0.2946682,-2.417766,-7.445285,7.7376779 C01 [X(C12H4Cl2F6N4O1S1)] -2.6780838 0.866735 -1.6833773 -0.2195957 -0.2848565 -0.2247778 -0.2339134 -0.5680619 -0.4135516 -0.1941472 -0.4002577 -0.3657667 -0.3729951 0.4041282 0.2199751 0.3616905 -0.5724366 -0.2892252 0.1930664 -0.2977705 -0.2100757 1.6794227 0.1790035 -0.2633439 0.7369737 1.8132181 -0.2722507 -0.4609363 -0.5580289 0.8716268 -0.8508471 -0.3715342 -0.0273734 -0.4274183 -1.0488522 0.0333848 -0.0755858 0.0308042 -0.395176 -0.9169036 0.3003175 0.2604437 0.3178821 -0.6495159 -0.2798168 0.2387135 -0.2751935 -0.6698088 -0.7803347 0.0711475 -0.2774128 0.0871203 -0.461191 0.2397698 -0.3899995 0.2406861 -1.1300818 -0.3967982 0.124804 0.0236135 0.2588902 -1.3167367 0.1824093 0.0267379 0.1856681 -0.5137778 -1.3588958 -0.0629912 0.4579299 0.0618233 -0.4088627 -0.0464917 0.6402417 -0.0134286 -0.6525004 -0.6064342 -0.039241 -0.3888487 0.0910038 -0.4496179 -0.1933708 -0.1909834 -0.2463898 -1.0300957 -0.7939766 0.1779337 -0.035698 -0.276927 -1.4624493 0.1636445 0.2410618 0.6784147 -0.8306999 -0.679252 -0.1685747 0.1701886 0.2784376 -0.285487 0.248749 -0.5441494 0.1081408 -0.5193796 -0.5594189 -0.413165 0.6603348 -0.5598486 -0.3532954 0.1210534 0.7899429 0.1301754 -0.2483411 -0.5678316 0.1715917 -0.2629306 0.1477411 -0.8307198 0.38148 -0.4597924 0.6594563 -1.6677841 -0.5864562 0.0901566 -0.1806565 0.1095813 -0.4606473 0.1066092 -0.2019916 0.1028993 -0.6132551 0.841487 0.0478348 0.1063598 -0.0069154 -0.1442202 -0.0432748 0.2446351 -0.0379524 -0.0728991 0.9361737 -0.1390381 0.2505837 -0.1675447 0.8264813 -0.7848954 0.4699119 -0.7861719 1.5650512 -1.2979851 0.1017971 -0.2105453 -0.4107072 -0.5446772 0.245546 0.0690763 0.1569658 -0.5718963 0.1668944 0.3346846 -0.5418309 0.4044473 0.4496857 -0.3793805 -0.7301753 -0.3680256 0.645969 0.2927216 0.5530098 0.4465157 0.2421414 0.7732668 0.5868425 0.2274982 0.6228025 0.4925951 0.5218735 -0.744952 -0.4084999 -0.4510662 0.7789451 0.4351933 -0.2061796 0.4058982 0.2471205 -0.3688003 -0.0584626 -0.0405559 -0.0607722 0.1830623 0.2251195 0.0348855 0.2253081 0.0184365 -0.2550097 -0.3116678 -0.2522134 0.0274815 -0.2639223 -0.1384802 -0.0317422 -0.1827752 -0.2122844 -0.3374732 0.3582614 0.1945304 0.0466877 -0.2594894 -0.110155 -0.0396484 -0.0753185 -0.1302101 2.8678274 0.0203983 0.0959512 0.0248865 2.1348358 -0.0338869 0.2051384 -0.0314271 2.2010775 2.1652827 -0.1622035 -0.1144059 -0.5187528 1.9176036 0.0876877 -0.2569311 0.0327127 2.0557662 0.5129997 -0.1946609 0.3621041 -0.2056486 0.279149 -0.1540481 0.3899353 -0.1542815 0.5378046 0.1388104 0.0101902 -0.0022095 0.0101752 0.1319014 -0.0436105 -0.0028453 -0.0448075 0.1701026 0.1240477 -0.0009692 -0.0107621 0.000705 0.1332233 -0.0487957 -0.0092734 -0.0471498 0.1637691 0.3287563 0.0671601 -0.1192851 0.0596999 0.3465712 0.0603527 -0.044715 -0.0500915 0.4456044 0.3727111 -0.0601022 0.1128193 0.0521461 0.3122394 0.1133922 0.0682509 -0.0108622 0.4191089 365.5516114|-12.5276394|284.2209052|23.4578525|8.1661792|274.6499996 -0.000008404 -0.000017831 0.000009250 -0.000000733 0.000010230 -0.000010507 -0.000008133 0.000006189 -0.000001539 0.000005063 -0.000005778 -0.000006659 0.000005473 -0.000022721 -0.000003450 -0.000002332 -0.000001068 -0.000006828 -0.000000495 0.000027990 -0.000014653 -0.000001064 0.000025231 -0.000004518 -0.000011859 0.000015841 -0.000016266 -0.000003072 0.000009887 0.000013904 0.000001308 0.000011121 -0.000010165 0.000011058 -0.000009278 -0.000001765 0.000009031 0.000016937 0.000012943 0.000003381 -0.000009662 -0.000007618 -0.000008814 -0.000003536 -0.000002890 -0.000021411 -0.000004599 0.000006338 0.000017325 0.000011887 -0.000002261 0.000000302 -0.000008792 -0.000003164 0.000007323 -0.000001238 0.000010756 0.000008179 -0.000011874 -0.000007493 0.000006012 -0.000005787 0.000000027 -0.000007317 -0.000014244 0.000002647 -0.000001224 0.000000898 -0.000007118 -0.000008568 -0.000007228 0.000014603 0.000016541 0.000000288 0.000024978 0.000003035 -0.000013470 -0.000002042 -0.000002662 -0.000013008 0.000009773 0.000003611 0.000000128 -0.000010514 -0.000005630 0.000015640 0.000010631 -0.000005921 -0.000002153 0.000003602 433.11601919999987 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;7;8;9;11;12;13;14;10;3;27;28;29;30/rA:30nCl0Cl0S0F0F0F0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3027,2.2221,1.8911;-.7671,-2.2691,-1.1201;3.9513,.9594,.0953;-5.944,-1.2608,-.3328;-6.1041,.7769,.4057;-5.6486,.411,-1.6868;4.4201,-1.5657,-.6354;5.5671,-.0831,-1.7468;3.4656,-.3898,-2.2031;3.7474,2.2274,-.7194;.1978,-.0264,.6103;.7066,-.6876,1.6956;.8842,1.2989,-1.2598;3.6214,-1.4221,3.3982;-1.1997,-.0295,.3653;1.1503,.611,-.1357;2.362,.3373,.5133;2.0081,-.4575,1.6375;-2.0147,.9697,.9051;-1.7783,-1.0251,-.43;-3.9286,-.0285,-.1184;-3.3833,.9797,.6683;-3.1431,-1.0347,-.6759;-5.4049,-.0236,-.4238;4.3707,-.3664,-1.2226;2.884,-.9979,2.6156;-4.0041,1.7562,1.0923;-3.582,-1.811,-1.288;1.6152,1.9106,-1.6007;-.0676,1.5925,-1.4391; Gaussian 16 29-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C12H4Cl2F6N4OS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433.11601919999987 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;7;8;9;11;12;13;14;10;3;27;28;29;30/rA:30nCl0Cl0S0F0F0F0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3027,2.2221,1.8911;-.7671,-2.2691,-1.1201;3.9513,.9594,.0953;-5.944,-1.2608,-.3328;-6.1041,.7769,.4057;-5.6486,.411,-1.6868;4.4201,-1.5657,-.6354;5.5671,-.0831,-1.7468;3.4656,-.3898,-2.2031;3.7474,2.2274,-.7194;.1978,-.0264,.6103;.7066,-.6876,1.6956;.8842,1.2989,-1.2598;3.6214,-1.4221,3.3982;-1.1997,-.0295,.3653;1.1503,.611,-.1357;2.362,.3373,.5133;2.0081,-.4575,1.6375;-2.0147,.9697,.9051;-1.7783,-1.0251,-.43;-3.9286,-.0285,-.1184;-3.3833,.9797,.6683;-3.1431,-1.0347,-.6759;-5.4049,-.0236,-.4238;4.3707,-.3664,-1.2226;2.884,-.9979,2.6156;-4.0041,1.7562,1.0923;-3.5821,-1.811,-1.288;1.6152,1.9106,-1.6007;-.0676,1.5925,-1.4391; oldchk=/home/valentin/Almacen/Insecticides/G2/Fipronil/gaussian/water/CONF1/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Fipronil/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 32 19 19 19 19 19 19 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 1 1 1 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 646 A 620 A 620 1016 646 108 108 2955.6845409800 30 30 30 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 -0.0403352118 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.433711 0.000000 5.694211 5.845022 0.000000 6.214312 5.332640 10.150380 0.000000 5.229595 6.331696 10.061900 2.173299 0.000000 5.913369 5.597546 9.779282 2.171491 2.172529 0.000000 7.313111 5.257098 2.670239 10.373041 10.831992 10.314616 0.000000 8.108162 6.730028 2.662868 11.657263 11.899169 11.226687 2.179202 0.000000 6.805988 4.756093 2.709046 9.633164 9.987355 9.163856 2.179785 2.172194 0.000000 5.684915 6.384321 1.520866 10.307271 10.021076 9.618672 3.853235 3.115318 3.021667 0.000000 2.991257 2.992528 3.914844 6.335218 6.356227 6.296656 4.663622 5.864158 4.327341 4.409895 0.000000 3.541443 3.549862 3.975130 6.976677 7.084868 7.282578 4.471544 5.986607 4.785436 4.855460 1.368928 0.000000 3.945043 3.934117 3.370259 7.350948 7.203031 6.606674 4.593341 4.906759 3.225712 3.058054 2.392712 3.565442 0.000000 6.308593 6.355430 4.085296 10.268559 10.410433 10.730767 4.114381 5.661200 5.697701 5.503568 4.630478 3.454587 6.049232 0.000000 2.721806 2.722054 5.252025 4.950954 4.970454 4.919072 5.911336 7.088936 5.337740 5.544674 1.418823 2.416001 2.957749 5.863542 0.000000 3.566655 3.597300 2.832025 7.339753 7.276525 6.976434 3.959728 4.752379 3.261321 3.114177 1.367526 2.288439 1.344493 4.767416 2.486717 0.000000 4.345255 4.387807 1.757159 8.500595 8.478266 8.307555 3.029299 3.944235 3.020797 2.647868 2.196725 2.277849 2.500524 3.606114 3.583626 1.401568 0.000000 4.266818 4.311373 2.856963 8.231818 8.297535 8.392199 3.494580 4.925442 4.108388 3.973501 2.125561 1.322898 3.569653 2.575538 3.477289 2.240906 1.421537 0.000000 1.745781 4.018421 6.020751 4.684714 4.124302 4.498294 7.085801 8.100892 6.445384 6.117394 2.444236 3.282874 3.633053 6.610768 1.397825 3.351027 4.439531 4.330835 0.000000 4.019663 1.745382 6.086251 4.173536 4.760117 4.315207 6.225322 7.521678 5.571884 6.418346 2.446310 3.287362 3.630239 6.630899 1.399440 3.367494 4.459591 4.351193 2.411915 0.000000 3.999781 4.002341 7.944445 2.372037 2.378330 2.368826 8.504770 9.634420 7.690936 8.023105 4.190216 5.020969 5.121314 8.444562 2.771397 5.119015 6.332811 6.205709 2.388848 2.390415 0.000000 2.714377 4.538469 7.357026 3.546670 2.740958 3.316790 8.310997 9.331244 7.551722 7.370855 3.720221 4.534640 4.693790 7.892228 2.424546 4.619132 5.783249 5.663217 1.388977 2.793115 1.390156 0.000000 4.536860 2.714141 7.409603 2.830881 3.635852 3.064166 7.581969 8.827226 6.813483 7.623770 3.719228 4.534868 4.691081 7.906124 2.423086 4.629647 5.796820 5.676223 2.791087 1.386853 1.392907 2.433554 0.000000 5.218229 5.199630 9.422027 1.352581 1.348281 1.357718 9.947558 11.051617 9.054615 9.429662 5.697329 6.502576 6.480833 9.901381 4.278588 6.592162 7.831578 7.706436 3.774362 3.762361 1.507593 2.507187 2.490270 0.000000 6.970156 5.479799 1.915849 10.391612 10.662137 10.060115 1.336303 1.336528 1.334588 2.714651 4.570382 4.695166 3.863972 4.798688 5.802104 3.536597 2.746489 3.710844 6.861913 6.234768 8.379240 8.093991 7.563288 9.814190 0.000000 5.331183 5.376066 3.364834 9.311051 9.424447 9.659181 3.640180 5.202500 4.891565 4.719105 3.490065 2.384017 4.928812 1.155943 4.762179 3.628194 2.544550 1.419840 5.549289 5.568917 7.404417 6.854347 6.867398 8.882155 4.164209 0.000000 2.855246 5.619253 8.057114 3.859595 2.416763 3.498215 9.218856 10.151386 8.441650 7.974292 4.589735 5.341042 5.444008 8.577091 3.403185 5.421009 6.547971 6.429888 2.147366 3.873905 2.157922 1.080791 3.414217 2.725571 8.944346 7.573023 0.000000 5.618539 2.856904 8.144968 2.606550 3.990864 3.060521 8.032484 9.322168 7.247538 8.387637 4.590824 5.343851 5.442444 8.602387 3.403352 5.439594 6.572057 6.452889 3.872765 2.146506 2.159978 3.413875 1.081679 2.695256 8.083185 7.596626 4.309190 0.000000 4.561188 4.834943 3.039502 8.295045 8.056032 7.417488 4.569947 4.428705 3.013116 2.328755 3.263416 4.294433 1.012305 6.334115 3.943719 2.012820 2.739020 4.030926 4.510098 4.637350 6.057323 5.567839 5.672045 7.376229 3.594505 5.276979 6.233221 6.400016 0.000000 3.607227 3.937377 4.348216 6.625486 6.364574 5.710013 5.546191 5.886616 4.122757 3.933859 2.625123 3.952791 1.012096 6.789398 2.677312 2.036046 3.360146 4.239838 3.110327 3.285785 4.390745 3.976246 4.116211 5.668258 4.856231 5.644682 4.683002 4.894683 1.720275 0.000000 C12H4Cl2F6N4OS 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 0 433.11601919999987 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;7;8;9;11;12;13;14;10;3;27;28;29;30/rA:30nCl0Cl0S0F0F0F0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3453,2.7943,-.6954;-.7572,-2.2616,1.2067;3.9283,.6467,-.7305;-5.9462,-1.0816,.8622;-6.1268,.7022,-.366;-5.6572,-1.209,-1.2862;4.4215,-1.4114,.8978;5.5623,-1.4435,-.9587;3.4658,-2.0121,-.9669;3.7184,.7189,-2.2351;.1803,.4588,.3843;.6887,.9621,1.5514;.8658,-.2863,-1.7836;3.6003,1.9468,3.1285;-1.2158,.245,.2493;1.1315,.2308,-.5714;2.342,.6108,.0243;1.9885,1.0603,1.3258;-2.0418,1.2576,-.247;-1.7821,-.9861,.5992;-3.942,-.1727,-.023;-3.4092,1.0583,-.3879;-3.1455,-1.2041,.4689;-5.4167,-.4317,-.1993;4.3655,-1.1925,-.4193;2.8636,1.55,2.331;-4.0385,1.8491,-.7711;-3.5748,-2.1573,.7463;1.5936,-.2016,-2.4821;-.0874,-.2702,-2.1233; 0.3390567 0.0819980 0.0782029 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= 620 RedAO= T EigKep= 1.01D-06 NBF= 620 NBsUse= 616 1.00D-06 EigRej= 6.26D-07 NBFU= 616 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= 624 624 624 624 624 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -2671.98509223698 -2671.98509223691 0.000000000071 -2671.98509224 2 2.664837675451e+03 -1.222686186838e+04 3.934379613640e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886590525 LenY= 1886172563 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. PT1111.800S 2023-03-29T07:20:26.000 -101.58094 -101.58054 -89.00721 -24.75072 -24.74961 -24.74918 -24.73137 -24.72918 -24.72693 -19.13541 -14.43428 -14.37953 -14.35607 -14.34599 -10.46464 -10.44973 -10.30302 -10.27867 -10.27847 -10.27122 -10.27076 -10.24587 -10.23827 -10.23053 -10.22074 -10.22060 -9.49557 -9.49518 -8.08310 -7.26042 -7.26003 -7.25035 -7.24995 -7.24978 -7.24938 -6.04572 -6.04474 -6.03885 -1.35807 -1.33578 -1.27133 -1.26994 -1.24927 -1.24467 -1.10491 -1.06356 -0.96601 -0.95323 -0.94167 -0.90487 -0.89016 -0.86710 -0.83710 -0.80563 -0.77836 -0.77031 -0.74615 -0.72142 -0.70051 -0.66196 -0.65140 -0.63749 -0.63470 -0.63270 -0.61422 -0.61351 -0.60714 -0.59564 -0.58537 -0.55193 -0.54428 -0.53529 -0.51188 -0.50942 -0.50267 -0.49522 -0.49308 -0.49092 -0.48726 -0.48452 -0.47617 -0.47208 -0.47022 -0.46385 -0.45709 -0.45042 -0.44922 -0.44677 -0.43879 -0.43224 -0.42537 -0.41362 -0.41036 -0.40511 -0.40304 -0.39105 -0.37661 -0.36343 -0.35554 -0.35056 -0.34530 -0.33957 -0.32460 -0.31098 -0.29936 -0.28707 -0.27802 -0.25166 -0.07518 -0.06956 -0.05460 -0.04716 -0.02646 -0.02009 -0.01071 -0.00161 0.00742 0.00914 0.01495 0.02343 0.02561 0.02686 0.03656 0.03963 0.04468 0.04823 0.05269 0.05330 0.05601 0.06009 0.06364 0.06802 0.07290 0.07815 0.07976 0.08412 0.08687 0.08898 0.09372 0.09714 0.09887 0.10319 0.10433 0.10937 0.10994 0.11910 0.11956 0.12242 0.12408 0.12634 0.13415 0.13680 0.14060 0.14224 0.14401 0.14682 0.14866 0.15410 0.15931 0.16333 0.16534 0.16760 0.17156 0.17582 0.17659 0.17880 0.18195 0.18728 0.18827 0.19310 0.19688 0.20090 0.20392 0.20585 0.20901 0.21053 0.21826 0.22126 0.22190 0.22443 0.23326 0.23465 0.23610 0.23759 0.24374 0.24392 0.24682 0.25076 0.25216 0.25529 0.26032 0.26078 0.26316 0.26894 0.27139 0.27512 0.27768 0.28451 0.28668 0.29116 0.29207 0.29595 0.29821 0.29993 0.30386 0.30665 0.31521 0.31779 0.32050 0.32320 0.32494 0.33029 0.33358 0.33603 0.33939 0.34288 0.34401 0.34922 0.35322 0.35679 0.35964 0.36473 0.36797 0.37436 0.37691 0.38357 0.38928 0.39527 0.39902 0.40469 0.40932 0.41103 0.41463 0.42062 0.42369 0.42924 0.43907 0.44227 0.44747 0.44866 0.45288 0.45959 0.46354 0.46572 0.47739 0.48259 0.48642 0.49087 0.49769 0.51148 0.51549 0.52420 0.52494 0.53200 0.54437 0.54821 0.56067 0.57203 0.58089 0.58864 0.60020 0.60763 0.61051 0.62202 0.62785 0.62971 0.63645 0.64638 0.65462 0.67300 0.67580 0.67687 0.68208 0.68631 0.69690 0.70026 0.71335 0.71419 0.72513 0.72646 0.74302 0.74816 0.75303 0.75762 0.76412 0.77312 0.77584 0.79141 0.80488 0.81633 0.82673 0.82954 0.83805 0.84037 0.85049 0.85428 0.86186 0.86340 0.86499 0.86898 0.88881 0.89711 0.90141 0.90667 0.90917 0.91705 0.92537 0.93112 0.93368 0.93606 0.94745 0.95427 0.95849 0.96774 0.97099 0.97916 0.98421 0.98569 0.99003 1.00035 1.00403 1.01266 1.02882 1.03163 1.04714 1.04922 1.05802 1.06303 1.07283 1.08189 1.10001 1.11129 1.12945 1.13108 1.14222 1.15717 1.15908 1.17638 1.18923 1.19751 1.21725 1.23611 1.24246 1.25253 1.25690 1.27855 1.28131 1.28475 1.30111 1.30480 1.32145 1.32590 1.33449 1.34388 1.36604 1.37280 1.38839 1.39127 1.39321 1.39548 1.40115 1.41476 1.41677 1.42174 1.43151 1.44111 1.44901 1.45591 1.46570 1.47168 1.47814 1.48347 1.48718 1.49621 1.50142 1.50913 1.51681 1.53008 1.53917 1.54428 1.55913 1.57402 1.58333 1.59293 1.61203 1.61584 1.62916 1.63294 1.63992 1.64800 1.66412 1.67179 1.68689 1.70522 1.71372 1.73039 1.74639 1.77176 1.77579 1.78894 1.79876 1.81231 1.82020 1.83837 1.84579 1.86197 1.86267 1.88065 1.88760 1.89942 1.91551 1.93032 1.93932 1.94088 1.94736 1.95796 1.96370 1.98163 1.98862 1.99195 2.00135 2.04059 2.05750 2.05893 2.06878 2.08384 2.09574 2.10284 2.12265 2.13140 2.14814 2.16162 2.17070 2.19213 2.19927 2.22302 2.26436 2.27084 2.29013 2.29388 2.30147 2.32281 2.33786 2.36121 2.36828 2.44275 2.48587 2.48991 2.52995 2.53778 2.54745 2.57363 2.60163 2.60672 2.61932 2.65120 2.66854 2.67727 2.69119 2.70071 2.71169 2.74294 2.75924 2.76593 2.77493 2.78561 2.79828 2.80222 2.81519 2.82008 2.83051 2.84323 2.85568 2.86365 2.86960 2.87189 2.87797 2.90669 2.91707 2.93226 2.94203 2.95982 2.97563 2.97881 2.99105 3.01108 3.02360 3.04702 3.05422 3.08960 3.09840 3.11967 3.14272 3.15140 3.16280 3.22206 3.22674 3.30445 3.33542 3.36015 3.39889 3.40360 3.44139 3.47587 3.53453 3.56196 3.67806 3.68803 3.69473 3.70341 3.71411 3.71526 3.71693 3.73163 3.73990 3.74021 3.74141 3.74958 3.75642 3.76568 3.77560 3.77649 3.81974 3.84021 3.84702 3.85972 3.88845 3.89942 3.91593 3.94618 3.96797 3.97468 4.01284 4.02677 4.04866 4.07994 4.08539 4.10079 4.11045 4.15804 4.16174 4.17171 4.18972 4.24581 4.33252 4.57413 4.61943 4.67754 4.76026 4.81941 4.89533 4.90474 4.90947 4.92142 4.98428 5.05083 5.08576 5.11298 5.15243 5.39675 6.26053 6.29874 6.30286 6.32240 6.33587 6.33888 6.35239 6.35916 6.36089 6.37163 6.37795 6.41184 6.41667 6.46378 6.71035 6.73696 6.74265 6.74434 8.03202 9.81308 9.83987 17.36932 17.42990 17.48413 23.44318 23.44601 23.56320 23.68231 23.84567 23.89119 23.90670 23.98864 24.02876 24.03873 24.12046 24.48947 25.86039 25.92661 26.31422 26.33838 26.63835 26.80468 35.52629 35.56976 35.68895 35.87405 49.88756 66.71739 66.72290 66.73600 66.75649 66.77686 66.80913 189.18211 215.81247 215.84468 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 Cl Cl S F F F F F F O N N N N C C C C C C C C C C C C H H H H 0.266668 0.221039 0.679516 -0.098363 -0.136970 -0.077190 -0.054978 -0.096688 -0.032999 -0.503335 0.581220 -0.182346 -0.487509 -0.264080 0.149389 0.137768 -0.527240 1.749239 -0.144862 -0.200938 -1.116494 -0.689534 0.324496 1.130920 -0.032485 -1.693486 0.205238 0.209666 0.338620 0.345721 -0.00000 -6.8019 -2.2625 -4.2557 8.3364 -195.7566 -170.0435 -185.8876 -10.3037 -3.0614 -8.6779 -11.8607 13.8524 -1.9917 -10.3037 -3.0614 -8.6779 -25.8008 -54.1430 -81.3589 -36.3822 -29.4953 -14.2142 -92.3982 -56.0742 -23.0857 -16.2358 -12729.7569 -2068.1373 -1758.8221 -322.2067 -121.1550 -129.9326 -86.6617 -163.5263 -106.2259 -2333.2906 -2592.5378 -690.1921 -142.3783 -78.1692 -198.3066 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 VALENTIN 2023-03-29T00:00:00.000 0 Wavefunction Fipronil/CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2671.9850922 RMSD=6.275e-10 Dipole=-2.6780838,0.866735,-1.6833773 Quadrupole=-8.9385289,8.6438606,0.2946683,-2.4177659,-7.4452849,7.7376776 PG=C01 [X(C12H4Cl2F6N4O1S1)] 0 -1.3027066897 2.2220811106 1.8911151254 0 -0.767111364 -2.2691074396 -1.12012622 0 3.9513193838 0.9594259451 0.0953001731 0 -5.9440184332 -1.2607662105 -0.332772244 0 -6.1041367719 0.7769492033 0.4056768551 0 -5.6485622949 0.4109773079 -1.6867850468 0 4.4201218926 -1.5657496113 -0.6353759444 0 5.5670863063 -0.0831239434 -1.7467775757 0 3.4656234872 -0.3898485001 -2.203066107 0 3.7473811306 2.2273727331 -0.7194103024 0 0.1977981683 -0.0263951001 0.6103122999 0 0.70663051 -0.6875859803 1.6956143279 0 0.8842324683 1.2989201151 -1.2598263178 0 3.6214025653 -1.4221281904 3.3981774959 0 -1.1997006223 -0.0294530707 0.3652669066 0 1.1503217901 0.6109909053 -0.1357212233 0 2.362037219 0.3372738723 0.5132922835 0 2.0080686623 -0.4575036127 1.6374815499 0 -2.0147197576 0.9696854178 0.9050648004 0 -1.7782752019 -1.025089166 -0.4299638312 0 -3.9285671005 -0.0284674132 -0.118396482 0 -3.3833312276 0.9796835649 0.6682941942 0 -3.1431171355 -1.0346825023 -0.6758823547 0 -5.4048960925 -0.0236174502 -0.4237915692 0 4.3707256324 -0.3663889686 -1.2225734923 0 2.8839915937 -0.9978895275 2.6155852864 0 -4.0040653412 1.7562069721 1.0923328785 0 -3.5820497326 -1.811020309 -1.2879836345 0 1.6152388475 1.910616729 -1.6007358168 0 -0.0676192104 1.5924874759 -1.4390883758 Gaussian 16 29-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C12H4Cl2F6N4OS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433.11601919999987 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;7;8;9;11;12;13;14;10;3;27;28;29;30/rA:30nCl0Cl0S0F0F0F0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3027,2.2221,1.8911;-.7671,-2.2691,-1.1201;3.9513,.9594,.0953;-5.944,-1.2608,-.3328;-6.1041,.7769,.4057;-5.6486,.411,-1.6868;4.4201,-1.5657,-.6354;5.5671,-.0831,-1.7468;3.4656,-.3898,-2.2031;3.7474,2.2274,-.7194;.1978,-.0264,.6103;.7066,-.6876,1.6956;.8842,1.2989,-1.2598;3.6214,-1.4221,3.3982;-1.1997,-.0295,.3653;1.1503,.611,-.1357;2.362,.3373,.5133;2.0081,-.4575,1.6375;-2.0147,.9697,.9051;-1.7783,-1.0251,-.43;-3.9286,-.0285,-.1184;-3.3833,.9797,.6683;-3.1431,-1.0347,-.6759;-5.4049,-.0236,-.4238;4.3707,-.3664,-1.2226;2.884,-.9979,2.6156;-4.0041,1.7562,1.0923;-3.5821,-1.811,-1.288;1.6152,1.9106,-1.6007;-.0676,1.5925,-1.4391; oldchk=/home/valentin/Almacen/Insecticides/G2/Fipronil/gaussian/water/CONF1/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Fipronil/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 32 19 19 19 19 19 19 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 1 1 1 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 646 A 620 A 620 1016 646 108 108 2955.6845409800 30 30 30 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 -0.0403352118 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.433711 0.000000 5.694211 5.845022 0.000000 6.214312 5.332640 10.150380 0.000000 5.229595 6.331696 10.061900 2.173299 0.000000 5.913369 5.597546 9.779282 2.171491 2.172529 0.000000 7.313111 5.257098 2.670239 10.373041 10.831992 10.314616 0.000000 8.108162 6.730028 2.662868 11.657263 11.899169 11.226687 2.179202 0.000000 6.805988 4.756093 2.709046 9.633164 9.987355 9.163856 2.179785 2.172194 0.000000 5.684915 6.384321 1.520866 10.307271 10.021076 9.618672 3.853235 3.115318 3.021667 0.000000 2.991257 2.992528 3.914844 6.335218 6.356227 6.296656 4.663622 5.864158 4.327341 4.409895 0.000000 3.541443 3.549862 3.975130 6.976677 7.084868 7.282578 4.471544 5.986607 4.785436 4.855460 1.368928 0.000000 3.945043 3.934117 3.370259 7.350948 7.203031 6.606674 4.593341 4.906759 3.225712 3.058054 2.392712 3.565442 0.000000 6.308593 6.355430 4.085296 10.268559 10.410433 10.730767 4.114381 5.661200 5.697701 5.503568 4.630478 3.454587 6.049232 0.000000 2.721806 2.722054 5.252025 4.950954 4.970454 4.919072 5.911336 7.088936 5.337740 5.544674 1.418823 2.416001 2.957749 5.863542 0.000000 3.566655 3.597300 2.832025 7.339753 7.276525 6.976434 3.959728 4.752379 3.261321 3.114177 1.367526 2.288439 1.344493 4.767416 2.486717 0.000000 4.345255 4.387807 1.757159 8.500595 8.478266 8.307555 3.029299 3.944235 3.020797 2.647868 2.196725 2.277849 2.500524 3.606114 3.583626 1.401568 0.000000 4.266818 4.311373 2.856963 8.231818 8.297535 8.392199 3.494580 4.925442 4.108388 3.973501 2.125561 1.322898 3.569653 2.575538 3.477289 2.240906 1.421537 0.000000 1.745781 4.018421 6.020751 4.684714 4.124302 4.498294 7.085801 8.100892 6.445384 6.117394 2.444236 3.282874 3.633053 6.610768 1.397825 3.351027 4.439531 4.330835 0.000000 4.019663 1.745382 6.086251 4.173536 4.760117 4.315207 6.225322 7.521678 5.571884 6.418346 2.446310 3.287362 3.630239 6.630899 1.399440 3.367494 4.459591 4.351193 2.411915 0.000000 3.999781 4.002341 7.944445 2.372037 2.378330 2.368826 8.504770 9.634420 7.690936 8.023105 4.190216 5.020969 5.121314 8.444562 2.771397 5.119015 6.332811 6.205709 2.388848 2.390415 0.000000 2.714377 4.538469 7.357026 3.546670 2.740958 3.316790 8.310997 9.331244 7.551722 7.370855 3.720221 4.534640 4.693790 7.892228 2.424546 4.619132 5.783249 5.663217 1.388977 2.793115 1.390156 0.000000 4.536860 2.714141 7.409603 2.830881 3.635852 3.064166 7.581969 8.827226 6.813483 7.623770 3.719228 4.534868 4.691081 7.906124 2.423086 4.629647 5.796820 5.676223 2.791087 1.386853 1.392907 2.433554 0.000000 5.218229 5.199630 9.422027 1.352581 1.348281 1.357718 9.947558 11.051617 9.054615 9.429662 5.697329 6.502576 6.480833 9.901381 4.278588 6.592162 7.831578 7.706436 3.774362 3.762361 1.507593 2.507187 2.490270 0.000000 6.970156 5.479799 1.915849 10.391612 10.662137 10.060115 1.336303 1.336528 1.334588 2.714651 4.570382 4.695166 3.863972 4.798688 5.802104 3.536597 2.746489 3.710844 6.861913 6.234768 8.379240 8.093991 7.563288 9.814190 0.000000 5.331183 5.376066 3.364834 9.311051 9.424447 9.659181 3.640180 5.202500 4.891565 4.719105 3.490065 2.384017 4.928812 1.155943 4.762179 3.628194 2.544550 1.419840 5.549289 5.568917 7.404417 6.854347 6.867398 8.882155 4.164209 0.000000 2.855246 5.619253 8.057114 3.859595 2.416763 3.498215 9.218856 10.151386 8.441650 7.974292 4.589735 5.341042 5.444008 8.577091 3.403185 5.421009 6.547971 6.429888 2.147366 3.873905 2.157922 1.080791 3.414217 2.725571 8.944346 7.573023 0.000000 5.618539 2.856904 8.144968 2.606550 3.990864 3.060521 8.032484 9.322168 7.247538 8.387637 4.590824 5.343851 5.442444 8.602387 3.403352 5.439594 6.572057 6.452889 3.872765 2.146506 2.159978 3.413875 1.081679 2.695256 8.083185 7.596626 4.309190 0.000000 4.561188 4.834943 3.039502 8.295045 8.056032 7.417488 4.569947 4.428705 3.013116 2.328755 3.263416 4.294433 1.012305 6.334115 3.943719 2.012820 2.739020 4.030926 4.510098 4.637350 6.057323 5.567839 5.672045 7.376229 3.594505 5.276979 6.233221 6.400016 0.000000 3.607227 3.937377 4.348216 6.625486 6.364574 5.710013 5.546191 5.886616 4.122757 3.933859 2.625123 3.952791 1.012096 6.789398 2.677312 2.036046 3.360146 4.239838 3.110327 3.285785 4.390745 3.976246 4.116211 5.668258 4.856231 5.644682 4.683002 4.894683 1.720275 0.000000 C12H4Cl2F6N4OS 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 0 433.11601919999987 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;7;8;9;11;12;13;14;10;3;27;28;29;30/rA:30nCl0Cl0S0F0F0F0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3453,2.7943,-.6954;-.7572,-2.2616,1.2067;3.9283,.6467,-.7305;-5.9462,-1.0816,.8622;-6.1268,.7022,-.366;-5.6572,-1.209,-1.2862;4.4215,-1.4114,.8978;5.5623,-1.4435,-.9587;3.4658,-2.0121,-.9669;3.7184,.7189,-2.2351;.1803,.4588,.3843;.6887,.9621,1.5514;.8658,-.2863,-1.7836;3.6003,1.9468,3.1285;-1.2158,.245,.2493;1.1315,.2308,-.5714;2.342,.6108,.0243;1.9885,1.0603,1.3258;-2.0418,1.2576,-.247;-1.7821,-.9861,.5992;-3.942,-.1727,-.023;-3.4092,1.0583,-.3879;-3.1455,-1.2041,.4689;-5.4167,-.4317,-.1993;4.3655,-1.1925,-.4193;2.8636,1.55,2.331;-4.0385,1.8491,-.7711;-3.5748,-2.1573,.7463;1.5936,-.2016,-2.4821;-.0874,-.2702,-2.1233; 0.3390567 0.0819980 0.0782029 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= 620 RedAO= T EigKep= 1.01D-06 NBF= 620 NBsUse= 616 1.00D-06 EigRej= 6.26D-07 NBFU= 616 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= 624 624 624 624 624 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -2671.98509223698 -2671.98509223691 0.000000000068 -2671.98509224 2 2.664837675451e+03 -1.222686186838e+04 3.934379613640e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886590525 LenY= 1886172563 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0626 305.19 0.0001 0.000 108 109 0.70296 -2671.83579583 2 Singlet-A 4.4062 281.38 0.1612 0.000 108 110 0.68719 108 112 0.10859 3 Singlet-A 4.6981 263.90 0.0164 0.000 108 111 0.69114 108 112 0.12176 4 Singlet-A 4.7638 260.26 0.0607 0.000 105 111 -0.26426 107 109 0.64218 5 Singlet-A 4.8990 253.08 0.0108 0.000 106 110 0.11023 106 112 0.12022 108 110 -0.11379 108 111 -0.12585 108 112 0.65076 6 Singlet-A 5.1023 243.00 0.0329 0.000 104 110 -0.11886 106 109 0.25212 106 110 0.55829 106 112 0.19642 107 110 -0.12465 108 112 -0.16791 7 Singlet-A 5.1082 242.72 0.0048 0.000 106 110 0.11447 107 110 0.68864 8 Singlet-A 5.1465 240.91 0.0086 0.000 104 109 0.16419 106 109 0.61424 106 110 -0.25396 9 Singlet-A 5.2831 234.68 0.0052 0.000 106 109 0.12332 108 113 0.61540 108 114 -0.29957 10 Singlet-A 5.5094 225.04 0.0003 0.000 108 113 0.31998 108 114 0.60597 PT35934.200S 2023-03-29T08:35:42.000 -101.58094 -101.58054 -89.00721 -24.75072 -24.74961 -24.74918 -24.73137 -24.72918 -24.72693 -19.13541 -14.43428 -14.37953 -14.35607 -14.34599 -10.46464 -10.44973 -10.30302 -10.27867 -10.27847 -10.27122 -10.27076 -10.24587 -10.23827 -10.23053 -10.22074 -10.22060 -9.49557 -9.49518 -8.08310 -7.26042 -7.26003 -7.25035 -7.24995 -7.24978 -7.24938 -6.04572 -6.04474 -6.03885 -1.35807 -1.33578 -1.27133 -1.26994 -1.24927 -1.24467 -1.10491 -1.06356 -0.96601 -0.95323 -0.94167 -0.90487 -0.89016 -0.86710 -0.83710 -0.80563 -0.77836 -0.77031 -0.74615 -0.72142 -0.70051 -0.66196 -0.65140 -0.63749 -0.63470 -0.63270 -0.61422 -0.61351 -0.60714 -0.59564 -0.58537 -0.55193 -0.54428 -0.53529 -0.51188 -0.50942 -0.50267 -0.49522 -0.49308 -0.49092 -0.48726 -0.48452 -0.47617 -0.47208 -0.47022 -0.46385 -0.45709 -0.45042 -0.44922 -0.44677 -0.43879 -0.43224 -0.42537 -0.41362 -0.41036 -0.40511 -0.40304 -0.39105 -0.37661 -0.36343 -0.35554 -0.35056 -0.34530 -0.33957 -0.32460 -0.31098 -0.29936 -0.28707 -0.27802 -0.25166 -0.07518 -0.06956 -0.05460 -0.04716 -0.02646 -0.02009 -0.01071 -0.00161 0.00742 0.00914 0.01495 0.02343 0.02561 0.02686 0.03656 0.03963 0.04468 0.04823 0.05269 0.05330 0.05601 0.06009 0.06364 0.06802 0.07290 0.07815 0.07976 0.08412 0.08687 0.08898 0.09372 0.09714 0.09887 0.10319 0.10433 0.10937 0.10994 0.11910 0.11956 0.12242 0.12408 0.12634 0.13415 0.13680 0.14060 0.14224 0.14401 0.14682 0.14866 0.15410 0.15931 0.16333 0.16534 0.16760 0.17156 0.17582 0.17659 0.17880 0.18195 0.18728 0.18827 0.19310 0.19688 0.20090 0.20392 0.20585 0.20901 0.21053 0.21826 0.22126 0.22190 0.22443 0.23326 0.23465 0.23610 0.23759 0.24374 0.24392 0.24682 0.25076 0.25216 0.25529 0.26032 0.26078 0.26316 0.26894 0.27139 0.27512 0.27768 0.28451 0.28668 0.29116 0.29207 0.29595 0.29821 0.29993 0.30386 0.30665 0.31521 0.31779 0.32050 0.32320 0.32494 0.33029 0.33358 0.33603 0.33939 0.34288 0.34401 0.34922 0.35322 0.35679 0.35964 0.36473 0.36797 0.37436 0.37691 0.38357 0.38928 0.39527 0.39902 0.40469 0.40932 0.41103 0.41463 0.42062 0.42369 0.42924 0.43907 0.44227 0.44747 0.44866 0.45288 0.45959 0.46354 0.46572 0.47739 0.48259 0.48642 0.49087 0.49769 0.51148 0.51549 0.52420 0.52494 0.53200 0.54437 0.54821 0.56067 0.57203 0.58089 0.58864 0.60020 0.60763 0.61051 0.62202 0.62785 0.62971 0.63645 0.64638 0.65462 0.67300 0.67580 0.67687 0.68208 0.68631 0.69690 0.70026 0.71335 0.71419 0.72513 0.72646 0.74302 0.74816 0.75303 0.75762 0.76412 0.77312 0.77584 0.79141 0.80488 0.81633 0.82673 0.82954 0.83805 0.84037 0.85049 0.85428 0.86186 0.86340 0.86499 0.86898 0.88881 0.89711 0.90141 0.90667 0.90917 0.91705 0.92537 0.93112 0.93368 0.93606 0.94745 0.95427 0.95849 0.96774 0.97099 0.97916 0.98421 0.98569 0.99003 1.00035 1.00403 1.01266 1.02882 1.03163 1.04714 1.04922 1.05802 1.06303 1.07283 1.08189 1.10001 1.11129 1.12945 1.13108 1.14222 1.15717 1.15908 1.17638 1.18923 1.19751 1.21725 1.23611 1.24246 1.25253 1.25690 1.27855 1.28131 1.28475 1.30111 1.30480 1.32145 1.32590 1.33449 1.34388 1.36604 1.37280 1.38839 1.39127 1.39321 1.39548 1.40115 1.41476 1.41677 1.42174 1.43151 1.44111 1.44901 1.45591 1.46570 1.47168 1.47814 1.48347 1.48718 1.49621 1.50142 1.50913 1.51681 1.53008 1.53917 1.54428 1.55913 1.57402 1.58333 1.59293 1.61203 1.61584 1.62916 1.63294 1.63992 1.64800 1.66412 1.67179 1.68689 1.70522 1.71372 1.73039 1.74639 1.77176 1.77579 1.78894 1.79876 1.81231 1.82020 1.83837 1.84579 1.86197 1.86267 1.88065 1.88760 1.89942 1.91551 1.93032 1.93932 1.94088 1.94736 1.95796 1.96370 1.98163 1.98862 1.99195 2.00135 2.04059 2.05750 2.05893 2.06878 2.08384 2.09574 2.10284 2.12265 2.13140 2.14814 2.16162 2.17070 2.19213 2.19927 2.22302 2.26436 2.27084 2.29013 2.29388 2.30147 2.32281 2.33786 2.36121 2.36828 2.44275 2.48587 2.48991 2.52995 2.53778 2.54745 2.57363 2.60163 2.60672 2.61932 2.65120 2.66854 2.67727 2.69119 2.70071 2.71169 2.74294 2.75924 2.76593 2.77493 2.78561 2.79828 2.80222 2.81519 2.82008 2.83051 2.84323 2.85568 2.86365 2.86960 2.87189 2.87797 2.90669 2.91707 2.93226 2.94203 2.95982 2.97563 2.97881 2.99105 3.01108 3.02360 3.04702 3.05422 3.08960 3.09840 3.11967 3.14272 3.15140 3.16280 3.22206 3.22674 3.30445 3.33542 3.36015 3.39889 3.40360 3.44139 3.47587 3.53453 3.56196 3.67806 3.68803 3.69473 3.70341 3.71411 3.71526 3.71693 3.73163 3.73990 3.74021 3.74141 3.74958 3.75642 3.76568 3.77560 3.77649 3.81974 3.84021 3.84702 3.85972 3.88845 3.89942 3.91593 3.94618 3.96797 3.97468 4.01284 4.02677 4.04866 4.07994 4.08539 4.10079 4.11045 4.15804 4.16174 4.17171 4.18972 4.24581 4.33252 4.57413 4.61943 4.67754 4.76026 4.81941 4.89533 4.90474 4.90947 4.92142 4.98428 5.05083 5.08576 5.11298 5.15243 5.39675 6.26053 6.29874 6.30286 6.32240 6.33587 6.33888 6.35239 6.35916 6.36089 6.37163 6.37795 6.41184 6.41667 6.46378 6.71035 6.73696 6.74265 6.74434 8.03202 9.81308 9.83987 17.36932 17.42990 17.48413 23.44318 23.44601 23.56320 23.68231 23.84567 23.89119 23.90670 23.98864 24.02876 24.03873 24.12046 24.48947 25.86039 25.92661 26.31422 26.33838 26.63835 26.80468 35.52629 35.56976 35.68895 35.87405 49.88756 66.71739 66.72290 66.73600 66.75649 66.77686 66.80913 189.18211 215.81247 215.84468 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 Cl Cl S F F F F F F O N N N N C C C C C C C C C C C C H H H H 0.266668 0.221039 0.679516 -0.098363 -0.136970 -0.077190 -0.054978 -0.096688 -0.032999 -0.503335 0.581220 -0.182346 -0.487509 -0.264080 0.149389 0.137768 -0.527240 1.749239 -0.144862 -0.200938 -1.116494 -0.689534 0.324496 1.130920 -0.032485 -1.693486 0.205238 0.209666 0.338620 0.345721 -0.00000 -6.8019 -2.2625 -4.2557 8.3364 -195.7566 -170.0435 -185.8876 -10.3037 -3.0614 -8.6779 -11.8607 13.8524 -1.9917 -10.3037 -3.0614 -8.6779 -25.8008 -54.1430 -81.3589 -36.3822 -29.4953 -14.2142 -92.3982 -56.0742 -23.0857 -16.2358 -12729.7569 -2068.1373 -1758.8221 -322.2067 -121.1550 -129.9326 -86.6617 -163.5263 -106.2259 -2333.2906 -2592.5378 -690.1921 -142.3783 -78.1692 -198.3066 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 VALENTIN 2023-03-29T00:00:00.000 0 Electronic spectrum Fipronil/ CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2671.9850922 RMSD=5.999e-10 PG=C01 [X(C12H4Cl2F6N4O1S1)] 0 -1.3027066897 2.2220811106 1.8911151254 0 -0.767111364 -2.2691074396 -1.12012622 0 3.9513193838 0.9594259451 0.0953001731 0 -5.9440184332 -1.2607662105 -0.332772244 0 -6.1041367719 0.7769492033 0.4056768551 0 -5.6485622949 0.4109773079 -1.6867850468 0 4.4201218926 -1.5657496113 -0.6353759444 0 5.5670863063 -0.0831239434 -1.7467775757 0 3.4656234872 -0.3898485001 -2.203066107 0 3.7473811306 2.2273727331 -0.7194103024 0 0.1977981683 -0.0263951001 0.6103122999 0 0.70663051 -0.6875859803 1.6956143279 0 0.8842324683 1.2989201151 -1.2598263178 0 3.6214025653 -1.4221281904 3.3981774959 0 -1.1997006223 -0.0294530707 0.3652669066 0 1.1503217901 0.6109909053 -0.1357212233 0 2.362037219 0.3372738723 0.5132922835 0 2.0080686623 -0.4575036127 1.6374815499 0 -2.0147197576 0.9696854178 0.9050648004 0 -1.7782752019 -1.025089166 -0.4299638312 0 -3.9285671005 -0.0284674132 -0.118396482 0 -3.3833312276 0.9796835649 0.6682941942 0 -3.1431171355 -1.0346825023 -0.6758823547 0 -5.4048960925 -0.0236174502 -0.4237915692 0 4.3707256324 -0.3663889686 -1.2225734923 0 2.8839915937 -0.9978895275 2.6155852864 0 -4.0040653412 1.7562069721 1.0923328785 0 -3.5820497326 -1.811020309 -1.2879836345 0 1.6152388475 1.910616729 -1.6007358168 0 -0.0676192104 1.5924874759 -1.4390883758 Gaussian 16 29-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C12H4Cl2F6N4OS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433.11601919999987 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;7;8;9;11;12;13;14;10;3;27;28;29;30/rA:30nCl0Cl0S0F0F0F0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3027,2.2221,1.8911;-.7671,-2.2691,-1.1201;3.9513,.9594,.0953;-5.944,-1.2608,-.3328;-6.1041,.7769,.4057;-5.6486,.411,-1.6868;4.4201,-1.5657,-.6354;5.5671,-.0831,-1.7468;3.4656,-.3898,-2.2031;3.7474,2.2274,-.7194;.1978,-.0264,.6103;.7066,-.6876,1.6956;.8842,1.2989,-1.2598;3.6214,-1.4221,3.3982;-1.1997,-.0295,.3653;1.1503,.611,-.1357;2.362,.3373,.5133;2.0081,-.4575,1.6375;-2.0147,.9697,.9051;-1.7783,-1.0251,-.43;-3.9286,-.0285,-.1184;-3.3833,.9797,.6683;-3.1431,-1.0347,-.6759;-5.4049,-.0236,-.4238;4.3707,-.3664,-1.2226;2.884,-.9979,2.6156;-4.0041,1.7562,1.0923;-3.5821,-1.811,-1.288;1.6152,1.9106,-1.6007;-.0676,1.5925,-1.4391; oldchk=/home/valentin/Almacen/Insecticides/G2/Fipronil/gaussian/water/CONF1/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Fipronil/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 32 19 19 19 19 19 19 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 1 1 1 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1230 A 1074 A 1074 1600 1230 108 108 2955.6845409800 30 30 30 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 -0.0403352118 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.433711 0.000000 5.694211 5.845022 0.000000 6.214312 5.332640 10.150380 0.000000 5.229595 6.331696 10.061900 2.173299 0.000000 5.913369 5.597546 9.779282 2.171491 2.172529 0.000000 7.313111 5.257098 2.670239 10.373041 10.831992 10.314616 0.000000 8.108162 6.730028 2.662868 11.657263 11.899169 11.226687 2.179202 0.000000 6.805988 4.756093 2.709046 9.633164 9.987355 9.163856 2.179785 2.172194 0.000000 5.684915 6.384321 1.520866 10.307271 10.021076 9.618672 3.853235 3.115318 3.021667 0.000000 2.991257 2.992528 3.914844 6.335218 6.356227 6.296656 4.663622 5.864158 4.327341 4.409895 0.000000 3.541443 3.549862 3.975130 6.976677 7.084868 7.282578 4.471544 5.986607 4.785436 4.855460 1.368928 0.000000 3.945043 3.934117 3.370259 7.350948 7.203031 6.606674 4.593341 4.906759 3.225712 3.058054 2.392712 3.565442 0.000000 6.308593 6.355430 4.085296 10.268559 10.410433 10.730767 4.114381 5.661200 5.697701 5.503568 4.630478 3.454587 6.049232 0.000000 2.721806 2.722054 5.252025 4.950954 4.970454 4.919072 5.911336 7.088936 5.337740 5.544674 1.418823 2.416001 2.957749 5.863542 0.000000 3.566655 3.597300 2.832025 7.339753 7.276525 6.976434 3.959728 4.752379 3.261321 3.114177 1.367526 2.288439 1.344493 4.767416 2.486717 0.000000 4.345255 4.387807 1.757159 8.500595 8.478266 8.307555 3.029299 3.944235 3.020797 2.647868 2.196725 2.277849 2.500524 3.606114 3.583626 1.401568 0.000000 4.266818 4.311373 2.856963 8.231818 8.297535 8.392199 3.494580 4.925442 4.108388 3.973501 2.125561 1.322898 3.569653 2.575538 3.477289 2.240906 1.421537 0.000000 1.745781 4.018421 6.020751 4.684714 4.124302 4.498294 7.085801 8.100892 6.445384 6.117394 2.444236 3.282874 3.633053 6.610768 1.397825 3.351027 4.439531 4.330835 0.000000 4.019663 1.745382 6.086251 4.173536 4.760117 4.315207 6.225322 7.521678 5.571884 6.418346 2.446310 3.287362 3.630239 6.630899 1.399440 3.367494 4.459591 4.351193 2.411915 0.000000 3.999781 4.002341 7.944445 2.372037 2.378330 2.368826 8.504770 9.634420 7.690936 8.023105 4.190216 5.020969 5.121314 8.444562 2.771397 5.119015 6.332811 6.205709 2.388848 2.390415 0.000000 2.714377 4.538469 7.357026 3.546670 2.740958 3.316790 8.310997 9.331244 7.551722 7.370855 3.720221 4.534640 4.693790 7.892228 2.424546 4.619132 5.783249 5.663217 1.388977 2.793115 1.390156 0.000000 4.536860 2.714141 7.409603 2.830881 3.635852 3.064166 7.581969 8.827226 6.813483 7.623770 3.719228 4.534868 4.691081 7.906124 2.423086 4.629647 5.796820 5.676223 2.791087 1.386853 1.392907 2.433554 0.000000 5.218229 5.199630 9.422027 1.352581 1.348281 1.357718 9.947558 11.051617 9.054615 9.429662 5.697329 6.502576 6.480833 9.901381 4.278588 6.592162 7.831578 7.706436 3.774362 3.762361 1.507593 2.507187 2.490270 0.000000 6.970156 5.479799 1.915849 10.391612 10.662137 10.060115 1.336303 1.336528 1.334588 2.714651 4.570382 4.695166 3.863972 4.798688 5.802104 3.536597 2.746489 3.710844 6.861913 6.234768 8.379240 8.093991 7.563288 9.814190 0.000000 5.331183 5.376066 3.364834 9.311051 9.424447 9.659181 3.640180 5.202500 4.891565 4.719105 3.490065 2.384017 4.928812 1.155943 4.762179 3.628194 2.544550 1.419840 5.549289 5.568917 7.404417 6.854347 6.867398 8.882155 4.164209 0.000000 2.855246 5.619253 8.057114 3.859595 2.416763 3.498215 9.218856 10.151386 8.441650 7.974292 4.589735 5.341042 5.444008 8.577091 3.403185 5.421009 6.547971 6.429888 2.147366 3.873905 2.157922 1.080791 3.414217 2.725571 8.944346 7.573023 0.000000 5.618539 2.856904 8.144968 2.606550 3.990864 3.060521 8.032484 9.322168 7.247538 8.387637 4.590824 5.343851 5.442444 8.602387 3.403352 5.439594 6.572057 6.452889 3.872765 2.146506 2.159978 3.413875 1.081679 2.695256 8.083185 7.596626 4.309190 0.000000 4.561188 4.834943 3.039502 8.295045 8.056032 7.417488 4.569947 4.428705 3.013116 2.328755 3.263416 4.294433 1.012305 6.334115 3.943719 2.012820 2.739020 4.030926 4.510098 4.637350 6.057323 5.567839 5.672045 7.376229 3.594505 5.276979 6.233221 6.400016 0.000000 3.607227 3.937377 4.348216 6.625486 6.364574 5.710013 5.546191 5.886616 4.122757 3.933859 2.625123 3.952791 1.012096 6.789398 2.677312 2.036046 3.360146 4.239838 3.110327 3.285785 4.390745 3.976246 4.116211 5.668258 4.856231 5.644682 4.683002 4.894683 1.720275 0.000000 C12H4Cl2F6N4OS 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 0 433.11601919999987 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;7;8;9;11;12;13;14;10;3;27;28;29;30/rA:30nCl0Cl0S0F0F0F0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3453,2.7943,-.6954;-.7572,-2.2616,1.2067;3.9283,.6467,-.7305;-5.9462,-1.0816,.8622;-6.1268,.7022,-.366;-5.6572,-1.209,-1.2862;4.4215,-1.4114,.8978;5.5623,-1.4435,-.9587;3.4658,-2.0121,-.9669;3.7184,.7189,-2.2351;.1803,.4588,.3843;.6887,.9621,1.5514;.8658,-.2863,-1.7836;3.6003,1.9468,3.1285;-1.2158,.245,.2493;1.1315,.2308,-.5714;2.342,.6108,.0243;1.9885,1.0603,1.3258;-2.0418,1.2576,-.247;-1.7821,-.9861,.5992;-3.942,-.1727,-.023;-3.4092,1.0583,-.3879;-3.1455,-1.2041,.4689;-5.4167,-.4317,-.1993;4.3655,-1.1925,-.4193;2.8636,1.55,2.331;-4.0385,1.8491,-.7711;-3.5748,-2.1573,.7463;1.5936,-.2016,-2.4821;-.0874,-.2702,-2.1233; 0.3390567 0.0819980 0.0782029 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= 1074 RedAO= T EigKep= 1.23D-06 NBF= 1074 NBsUse= 1068 1.00D-06 EigRej= 9.04D-07 NBFU= 1068 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= 1175 1175 1175 1175 1175 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -2671.98671299293 -2672.04838247257 -0.061669479648 -2672.10865117294 -0.060268700363 -2672.11110995779 -0.002458784853 -2672.11140663931 -0.000296681516 -2672.11142288737 -0.000016248066 -2672.11142595908 -0.000003071712 -2672.11142625821 -0.000000299126 -2672.11142632787 -0.000000069656 -2672.11142632875 -0.000000000880 -2672.11142632942 -0.000000000676 -2672.11142632934 0.000000000083 -2672.11142633 12 2.664215280853e+03 -1.222738094712e+04 3.935394752888e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1884390645 LenY= 1882876515 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. PT36305.800S 2023-03-29T09:51:36.000 -101.57831 -101.57793 -88.99746 -24.74682 -24.74566 -24.74535 -24.72893 -24.72681 -24.72473 -19.13422 -14.43159 -14.37715 -14.35377 -14.34310 -10.45745 -10.44425 -10.29924 -10.27542 -10.27524 -10.26803 -10.26725 -10.24373 -10.23498 -10.22609 -10.21794 -10.21784 -9.49309 -9.49271 -8.06962 -7.25718 -7.25680 -7.24829 -7.24791 -7.24770 -7.24732 -6.03215 -6.03173 -6.02634 -1.35011 -1.32945 -1.26477 -1.26336 -1.24427 -1.23994 -1.09987 -1.05237 -0.96233 -0.94910 -0.93725 -0.90084 -0.88588 -0.86345 -0.83125 -0.80170 -0.77256 -0.76731 -0.74221 -0.71597 -0.69658 -0.65707 -0.64826 -0.63276 -0.62936 -0.62778 -0.61041 -0.60966 -0.60308 -0.59056 -0.58212 -0.54808 -0.54105 -0.53199 -0.50754 -0.50572 -0.49820 -0.49271 -0.49060 -0.48747 -0.48461 -0.48167 -0.47298 -0.46930 -0.46715 -0.46037 -0.45531 -0.44781 -0.44555 -0.44285 -0.43721 -0.43082 -0.42059 -0.41103 -0.40731 -0.40349 -0.40123 -0.39000 -0.37473 -0.36206 -0.35379 -0.34941 -0.34376 -0.33822 -0.32349 -0.30942 -0.29748 -0.28507 -0.27663 -0.25004 -0.07385 -0.06885 -0.05475 -0.04697 -0.02676 -0.01990 -0.00918 -0.00261 0.00609 0.00825 0.01472 0.02222 0.02345 0.02541 0.03541 0.03914 0.04399 0.04703 0.05183 0.05247 0.05506 0.05937 0.06304 0.06680 0.07233 0.07717 0.07848 0.08249 0.08427 0.08706 0.09137 0.09530 0.09667 0.10162 0.10284 0.10812 0.10986 0.11624 0.12007 0.12101 0.12231 0.12334 0.13132 0.13460 0.13699 0.13877 0.14127 0.14314 0.14777 0.15208 0.15608 0.16030 0.16254 0.16379 0.16783 0.17008 0.17324 0.17554 0.17780 0.18245 0.18470 0.18977 0.19124 0.19344 0.19788 0.20026 0.20417 0.20457 0.21034 0.21223 0.21334 0.21681 0.22352 0.22572 0.22808 0.22956 0.23329 0.23574 0.23994 0.24090 0.24338 0.24591 0.25093 0.25257 0.25344 0.25864 0.26060 0.26352 0.26521 0.26752 0.27191 0.27403 0.27821 0.28104 0.28378 0.28548 0.28910 0.29089 0.29589 0.29629 0.30339 0.30479 0.30855 0.31484 0.32063 0.32370 0.32486 0.32643 0.32949 0.33144 0.33676 0.33928 0.34206 0.34521 0.34956 0.35206 0.35328 0.35532 0.35684 0.35984 0.36549 0.36822 0.37069 0.37569 0.37723 0.38432 0.38485 0.38697 0.39162 0.39409 0.39563 0.40275 0.40517 0.40602 0.40994 0.41781 0.41965 0.42633 0.42960 0.43237 0.43374 0.43571 0.44026 0.44404 0.44818 0.45063 0.45477 0.45869 0.46453 0.46875 0.47052 0.47392 0.47986 0.48347 0.48722 0.49760 0.50501 0.50542 0.50808 0.51570 0.51862 0.52224 0.52794 0.53393 0.54161 0.54192 0.54810 0.55036 0.55468 0.55805 0.56726 0.56933 0.57393 0.57738 0.58325 0.58805 0.59056 0.59878 0.60339 0.60894 0.61131 0.61564 0.61819 0.62038 0.62590 0.62866 0.63211 0.64019 0.64389 0.65094 0.65390 0.65712 0.66339 0.67000 0.67604 0.67937 0.68568 0.68764 0.69684 0.70007 0.70687 0.71094 0.71506 0.71903 0.72530 0.73022 0.73269 0.73463 0.73894 0.74266 0.74499 0.75307 0.75995 0.76018 0.76687 0.77327 0.77790 0.77847 0.78587 0.79011 0.79953 0.80211 0.80647 0.81476 0.82688 0.82847 0.83493 0.83627 0.83916 0.84630 0.84982 0.85317 0.86115 0.86472 0.87446 0.87733 0.88950 0.89108 0.90207 0.90444 0.90874 0.91534 0.92616 0.93062 0.93801 0.94045 0.94881 0.95659 0.96647 0.97280 0.98309 0.98691 0.99270 1.00264 1.00940 1.01808 1.02544 1.02928 1.04010 1.04142 1.05172 1.05953 1.06116 1.07159 1.07598 1.08319 1.08685 1.08987 1.09323 1.10634 1.11394 1.11815 1.12455 1.13146 1.13466 1.14577 1.15213 1.15573 1.15806 1.15909 1.16390 1.16708 1.17547 1.18261 1.18336 1.19006 1.19463 1.19858 1.20102 1.20243 1.20848 1.21591 1.22007 1.22319 1.23138 1.23541 1.23944 1.24046 1.25429 1.25504 1.25605 1.26096 1.26690 1.27360 1.27714 1.28545 1.28637 1.29405 1.29772 1.29894 1.30595 1.30950 1.31240 1.31834 1.32053 1.32630 1.32900 1.32954 1.33590 1.33896 1.34120 1.34586 1.34889 1.35060 1.35767 1.36792 1.36889 1.37352 1.37900 1.38484 1.39113 1.39224 1.39918 1.40286 1.40441 1.41411 1.41952 1.42419 1.42669 1.42888 1.43327 1.43949 1.43985 1.44973 1.45707 1.46549 1.46957 1.47578 1.48198 1.48642 1.49304 1.49730 1.50317 1.51408 1.51851 1.52410 1.53456 1.54187 1.55097 1.55717 1.56328 1.56708 1.57691 1.58609 1.58768 1.59884 1.60164 1.60386 1.60887 1.61545 1.62603 1.63300 1.63699 1.64034 1.65124 1.65665 1.65678 1.66162 1.66801 1.67446 1.67948 1.68336 1.69138 1.69931 1.70723 1.70996 1.72027 1.73135 1.73757 1.74074 1.75308 1.76012 1.76205 1.77218 1.78470 1.79707 1.81051 1.82120 1.82295 1.82829 1.83449 1.84575 1.85995 1.86320 1.87411 1.88594 1.88680 1.89353 1.89959 1.90486 1.91986 1.92775 1.93213 1.93862 1.95896 1.96262 1.97213 1.98513 1.99078 2.00947 2.01788 2.02515 2.03467 2.05115 2.05893 2.06917 2.07635 2.08595 2.08646 2.09628 2.10416 2.11138 2.12749 2.13863 2.15190 2.15688 2.17752 2.18114 2.18567 2.19124 2.20225 2.20462 2.21219 2.21707 2.22367 2.23969 2.24152 2.24856 2.26273 2.26832 2.27293 2.28626 2.29262 2.30130 2.30836 2.31742 2.31969 2.32443 2.33844 2.34959 2.35583 2.36845 2.37167 2.37917 2.38522 2.39432 2.39816 2.40798 2.41851 2.42076 2.43391 2.45517 2.47776 2.48951 2.49831 2.51449 2.52829 2.53490 2.54166 2.54661 2.56399 2.57064 2.58055 2.58838 2.60618 2.61164 2.63020 2.64110 2.64956 2.66004 2.66562 2.67762 2.68891 2.69456 2.71108 2.73391 2.75580 2.76353 2.77147 2.77365 2.78327 2.79346 2.80705 2.80837 2.81596 2.82614 2.83524 2.84148 2.85374 2.86944 2.87500 2.88170 2.89722 2.91598 2.92343 2.93817 2.95210 2.95946 2.96975 2.97600 2.98218 2.99228 2.99797 3.01082 3.01903 3.02765 3.04432 3.05621 3.06790 3.07161 3.09557 3.11159 3.12154 3.12911 3.13394 3.14695 3.15552 3.15938 3.16618 3.17763 3.18336 3.18884 3.20531 3.21091 3.21496 3.23188 3.23589 3.24484 3.24882 3.25905 3.27198 3.27496 3.27835 3.28509 3.30072 3.31609 3.32704 3.32948 3.34779 3.36229 3.36601 3.37059 3.37706 3.39533 3.40510 3.42219 3.42749 3.43637 3.45756 3.46010 3.47091 3.48046 3.48518 3.49305 3.50171 3.50688 3.51916 3.52737 3.53756 3.55236 3.56203 3.57283 3.57506 3.57971 3.58940 3.60143 3.61885 3.62206 3.63132 3.63726 3.64242 3.64888 3.66323 3.67362 3.68397 3.69017 3.70575 3.70824 3.71573 3.72766 3.73421 3.73932 3.76012 3.76388 3.78308 3.81358 3.84818 3.85929 3.88349 3.88908 3.92989 3.96268 3.98470 4.03153 4.06480 4.08837 4.09678 4.11914 4.12258 4.12840 4.13702 4.14845 4.16548 4.17115 4.19391 4.21535 4.22012 4.24066 4.25042 4.26087 4.28161 4.28757 4.30021 4.31674 4.32318 4.32666 4.33244 4.35633 4.36753 4.37700 4.39252 4.40104 4.42163 4.43316 4.44590 4.48053 4.50822 4.52411 4.53942 4.54852 4.55429 4.58142 4.59024 4.59897 4.61054 4.61933 4.62985 4.63390 4.64212 4.64956 4.65647 4.66054 4.66669 4.68132 4.68585 4.68790 4.69094 4.70049 4.70156 4.71484 4.71906 4.73109 4.73575 4.75029 4.75490 4.77100 4.78338 4.78858 4.80187 4.81237 4.81784 4.84135 4.86198 4.87540 4.88924 4.91861 4.92510 4.93820 4.94339 4.94988 4.97506 4.98333 5.00513 5.01244 5.03003 5.05220 5.07005 5.08249 5.08506 5.10270 5.12198 5.12722 5.13435 5.14855 5.15277 5.16168 5.16588 5.17498 5.17994 5.19623 5.22044 5.22687 5.24417 5.25029 5.25918 5.27178 5.28932 5.29083 5.31294 5.33084 5.34708 5.39129 5.40497 5.48786 5.54011 5.57940 5.61529 5.63804 5.72297 5.73184 5.80590 5.81431 5.82652 5.85670 5.91221 5.91621 6.03506 6.05037 6.11053 6.19505 6.31011 6.34010 6.38101 6.40141 6.41071 6.44664 6.45298 6.45849 6.47756 6.48676 6.49390 6.49699 6.51380 6.51729 6.52837 6.53444 6.54700 6.56236 6.56549 6.57002 6.57654 6.57749 6.57811 6.58535 6.58636 6.58916 6.60436 6.60964 6.61497 6.63330 6.64530 6.66001 6.66572 6.67842 6.68112 6.69283 6.69842 6.71065 6.71812 6.72249 6.73269 6.77323 6.78493 6.79028 6.79700 6.80700 6.82097 6.82391 6.83098 6.83975 6.88825 6.92228 6.94554 7.00706 7.02364 7.04607 7.06566 7.09310 7.12363 7.14159 7.17581 7.18099 7.19276 7.23953 7.24460 7.26000 7.27069 7.27119 7.28282 7.28610 7.30438 7.31220 7.32765 7.34293 7.36195 7.38001 7.40530 7.41237 7.43999 7.44665 7.46922 7.47437 7.50898 7.51379 7.55594 7.57525 7.57814 7.59326 7.60165 7.62005 7.65006 7.66157 7.67881 7.68934 7.69783 7.70908 7.71291 7.83221 7.83515 7.84307 7.89135 7.91586 7.92300 7.93589 7.94947 7.95182 7.95676 8.03816 8.08637 8.09596 8.10402 8.14663 8.22635 8.27219 8.28350 8.38162 8.39065 8.42070 8.46325 8.52013 8.72211 8.83641 8.97790 8.98952 8.99056 9.08362 9.11487 9.34871 10.05197 10.15191 10.18257 10.18610 10.19716 10.31738 10.46313 10.48178 10.52070 10.63625 10.72384 10.76035 10.78083 10.87438 10.90532 10.92074 11.07687 11.14759 11.18590 11.26282 11.53514 12.17402 14.33748 14.38764 14.42535 14.44206 14.63334 17.82333 17.86052 17.97764 19.26040 19.26823 19.27789 19.27910 19.28551 19.30366 19.31109 19.31476 19.32494 19.33214 19.33346 19.33907 19.34263 19.34723 19.35962 19.36280 19.37154 19.39352 19.40072 19.41347 19.43349 19.45197 19.45270 19.45494 19.57899 19.61516 19.82430 19.83773 19.83955 19.85505 24.02783 24.35732 24.40753 24.71984 24.87181 24.98780 25.28332 25.33181 25.36055 25.37525 25.39763 25.75773 26.07456 26.31466 26.97641 27.39130 28.38476 28.65731 36.09060 36.21858 36.22680 37.03455 50.04914 66.95569 66.95961 66.98364 66.98738 67.02088 67.03903 189.85471 216.06778 216.17527 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 Cl Cl S F F F F F F O N N N N C C C C C C C C C C C C H H H H -0.587213 -0.596135 0.197383 -0.483244 -0.536650 -0.456317 -0.346200 -0.375940 -0.389826 -0.506682 0.439801 -1.196910 -1.005331 -1.132058 0.091244 0.656095 0.004601 1.421498 0.610825 0.469061 0.468122 -0.448233 -0.509083 1.673158 1.133294 0.477068 0.175527 0.176640 0.300571 0.274936 -0.00000 -6.9762 -2.3628 -4.5026 8.6327 -194.7303 -169.1451 -183.9600 -10.5626 -4.1922 -8.8387 -12.1185 13.4667 -1.3482 -10.5626 -4.1922 -8.8387 -33.3710 -54.8741 -85.0045 -36.9984 -31.9947 -18.2886 -89.5932 -56.0879 -23.8434 -17.3962 -12629.8086 -2062.4669 -1744.8459 -329.5669 -139.3959 -131.7849 -85.7047 -177.5829 -109.5246 -2318.2422 -2561.2404 -686.5756 -144.6524 -80.1790 -195.6306 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 VALENTIN 2023-03-29T00:00:00.000 0 Single Point Fipronil/ CONF1water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2672.1114263 RMSD=7.368e-09 Dipole=-2.7466527,0.9234098,-1.7715875 Quadrupole=-9.1277363,8.9675003,0.160236,-1.8430998,-8.0929729,7.4167307 PG=C01 [X(C12H4Cl2F6N4O1S1)] 0 -1.3027066897 2.2220811106 1.8911151254 0 -0.767111364 -2.2691074396 -1.12012622 0 3.9513193838 0.9594259451 0.0953001731 0 -5.9440184332 -1.2607662105 -0.332772244 0 -6.1041367719 0.7769492033 0.4056768551 0 -5.6485622949 0.4109773079 -1.6867850468 0 4.4201218926 -1.5657496113 -0.6353759444 0 5.5670863063 -0.0831239434 -1.7467775757 0 3.4656234872 -0.3898485001 -2.203066107 0 3.7473811306 2.2273727331 -0.7194103024 0 0.1977981683 -0.0263951001 0.6103122999 0 0.70663051 -0.6875859803 1.6956143279 0 0.8842324683 1.2989201151 -1.2598263178 0 3.6214025653 -1.4221281904 3.3981774959 0 -1.1997006223 -0.0294530707 0.3652669066 0 1.1503217901 0.6109909053 -0.1357212233 0 2.362037219 0.3372738723 0.5132922835 0 2.0080686623 -0.4575036127 1.6374815499 0 -2.0147197576 0.9696854178 0.9050648004 0 -1.7782752019 -1.025089166 -0.4299638312 0 -3.9285671005 -0.0284674132 -0.118396482 0 -3.3833312276 0.9796835649 0.6682941942 0 -3.1431171355 -1.0346825023 -0.6758823547 0 -5.4048960925 -0.0236174502 -0.4237915692 0 4.3707256324 -0.3663889686 -1.2225734923 0 2.8839915937 -0.9978895275 2.6155852864 0 -4.0040653412 1.7562069721 1.0923328785 0 -3.5820497326 -1.811020309 -1.2879836345 0 1.6152388475 1.910616729 -1.6007358168 0 -0.0676192104 1.5924874759 -1.4390883758