Gaussian 16 GINC-FRESNEDILLAS ALCAMI Optimization imazosulfuron CONF193 water EM64L-G16RevC.01 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 106 106 688 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C14H13ClN6O5S)] C1[X(C14H13ClN6O5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 399.70499999999976 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6434,1.103,-2.3036;1.4802,1.4872,.983;2.2139,1.4319,2.2281;1.1267,2.7689,.4121;.9184,-1.2704,1.7633;-3.6729,2.2925,-.5729;-5.5077,-1.9625,-.3071;3.4171,-.2703,-.0242;2.7865,-.4414,-2.1711;.0167,.7151,1.142;-1.2726,-1.2156,1.2113;-2.4646,.5739,.3292;-3.3883,-1.5928,.4663;2.3133,.5425,-.2016;3.6688,-.8407,-1.2537;1.9751,.3816,-1.5311;4.1732,-.5596,1.0724;4.7468,-1.7229,-1.3968;5.2177,-1.4173,.9408;5.5149,-2.0072,-.3049;-.0471,-.6291,1.401;-2.4246,-.7097,.6427;-3.5864,1.0188,-.2293;-4.5009,-1.1339,-.0906;-4.6693,.1927,-.47;-2.556,3.1484,-.3428;-5.3597,-3.3393,.034;3.9142,-.0865,2.0028;4.9368,-2.1574,-2.3671;-.8291,1.1629,.757;5.8141,-1.64,1.8125;6.3514,-2.6857,-.3907;-1.2972,-2.2046,1.4228;-5.58,.5526,-.9255;-1.6807,2.8297,-.9098;-2.3095,3.2143,.7169;-2.8599,4.1299,-.6945;-5.1975,-3.4754,1.1025;-4.5442,-3.8051,-.518;-6.2963,-3.8121,-.2478; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6479633/Gau-130418.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6479633/" chk=opt-b3lyp-pople.chk #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 imazosulfuron CONF193 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 31 32 33 34 35 36 37 38 39 40 35 32 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 2 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 17 17 18 18 19 19 20 23 24 25 26 26 26 27 27 27 16 3 4 10 14 21 23 26 24 27 14 15 17 15 16 21 30 21 22 33 22 23 22 24 16 18 19 28 20 29 20 31 32 25 25 34 35 36 37 38 39 40 1.7002 1.4462 1.447 1.6623 1.7291 1.2144 1.322 1.4258 1.3218 1.4262 1.3822 1.3785 1.363 1.334 1.3211 1.3704 1.0316 1.3717 1.3808 1.0116 1.3219 1.3298 1.319 1.3262 1.3812 1.4003 1.358 1.0754 1.3649 1.08 1.41 1.0794 1.0806 1.3832 1.39 1.0799 1.0906 1.09 1.086 1.0893 1.0894 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 3 3 4 4 10 23 24 14 14 15 15 2 2 21 21 21 22 22 22 2 2 8 8 8 9 1 1 9 8 8 19 15 15 20 17 17 20 18 18 19 5 5 10 11 11 12 6 6 12 7 7 13 23 23 24 6 6 6 35 35 36 7 7 7 38 38 39 2 2 2 2 2 2 6 7 8 8 8 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 4 10 14 10 14 14 26 27 15 17 17 16 21 30 30 22 33 33 23 24 8 16 16 9 18 18 9 14 14 19 28 28 20 29 29 20 31 31 19 32 32 10 11 11 12 13 13 12 25 25 13 25 25 24 34 34 35 36 37 36 37 37 38 39 40 39 40 40 119.8326 110.2772 108.9393 103.5354 109.3491 103.6466 119.025 119.1437 105.9408 132.1448 121.9034 105.0405 120.9762 118.9813 117.2683 130.2128 114.2608 115.0844 116.747 115.9393 128.1767 127.2393 104.5101 111.6382 119.4943 128.8668 121.683 125.4303 112.864 118.8638 117.9808 123.1535 118.8633 118.7277 122.4083 120.7964 118.4912 120.7121 120.0668 120.1955 119.7376 122.5008 121.7172 115.7784 118.6021 114.7919 126.6057 119.1237 118.6207 122.2551 119.3975 117.4719 123.1304 115.3208 122.3134 122.3651 111.68 111.7373 105.7311 109.9756 108.6826 108.8719 111.7527 111.6736 105.5805 109.3993 109.1796 109.1429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3 3 4 4 14 14 3 3 4 4 10 10 26 26 23 23 23 27 27 24 24 24 15 15 17 17 14 14 17 17 14 14 15 15 16 16 15 15 2 2 30 30 22 22 33 33 21 21 33 33 23 23 22 22 24 24 22 22 2 2 8 8 8 8 9 9 8 8 28 28 15 15 29 29 17 17 31 31 6 6 12 12 7 7 13 13 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 10 10 10 10 10 10 14 14 14 14 14 14 23 23 26 26 26 24 24 27 27 27 14 14 14 14 15 15 15 15 17 17 17 17 15 15 16 16 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 22 22 24 24 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 21 30 21 30 21 30 8 16 8 16 8 16 12 25 35 36 37 13 25 38 39 40 2 16 2 16 9 18 9 18 19 28 19 28 8 18 1 14 5 11 5 11 5 10 5 10 12 13 12 13 11 13 6 25 11 12 7 25 1 9 1 9 20 29 20 29 20 31 20 31 19 32 19 32 18 32 18 32 24 34 24 34 23 34 23 34 -63.8148 135.5626 166.8077 6.1852 52.6572 -107.9653 6.5633 -177.0549 139.2448 -44.3733 -110.8466 65.5352 0.4504 -179.2876 62.2703 -61.3902 -179.6889 -1.5499 178.2631 62.3654 -60.5496 -179.0489 177.7856 0.7604 -0.9887 -178.014 -0.5341 179.7297 178.3955 -1.3408 179.7615 -0.7319 1.1498 -179.3436 0.0525 179.7577 -177.8841 0.4701 13.6354 -165.676 174.5772 -4.7342 -170.2962 9.0212 1.5871 -179.0956 -7.6927 172.1303 -179.5218 0.3012 179.3009 -0.4989 -179.3932 0.3348 -179.3586 0.4478 179.5651 -0.2368 0.4263 -177.8548 177.489 -0.7922 0.7148 -179.5787 -178.9704 0.7361 -0.3541 179.833 -179.8336 0.3535 0.0453 179.9428 -179.6498 0.2477 -0.2321 179.8699 179.5766 -0.3213 179.5677 -0.1305 -0.1617 -179.8598 -179.6937 0.0043 0.1118 179.8097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 715 A 688 A 1107 715 2978.2132023894 40 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= 688 RedAO= T EigKep= 1.19D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 14 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00852 0.01325 0.01354 0.01719 0.01783 0.01859 0.01951 0.02017 0.02125 0.02158 0.02182 0.02211 0.02234 0.02266 0.02293 0.02327 0.02364 0.02406 0.02417 0.02473 0.02486 0.02505 0.02543 0.02681 0.02711 0.02747 0.03180 0.04287 0.05432 0.09024 0.10131 0.10176 0.10786 0.10787 0.10913 0.12293 0.14424 0.14660 0.15301 0.15984 0.15987 0.15995 0.16000 0.16000 0.16000 0.16001 0.16010 0.16032 0.16152 0.16492 0.19126 0.22004 0.22438 0.22640 0.23272 0.23590 0.24232 0.24643 0.24857 0.24884 0.24966 0.24992 0.24999 0.25001 0.25031 0.25192 0.25441 0.26451 0.27780 0.31242 0.33517 0.34809 0.34865 0.34893 0.34957 0.35252 0.35357 0.35783 0.35932 0.35993 0.36035 0.36076 0.36667 0.37337 0.40609 0.40983 0.41713 0.42485 0.43659 0.43906 0.44574 0.45691 0.46084 0.47114 0.47661 0.48883 0.49124 0.49990 0.50156 0.52257 0.52992 0.56081 0.56663 0.59113 0.59164 0.60192 0.60498 0.61589 0.62712 0.91785 0.97327 0.98215 1.14966 -1.13562683e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.26294 2.75958 2.76304 3.18618 3.29457 2.31645 2.53087 2.73873 2.53408 2.73414 2.64128 2.63529 2.59392 2.55005 2.51616 2.61703 1.95766 2.60549 2.63620 1.91555 2.51413 2.53059 2.51524 2.52795 2.63248 2.65095 2.58189 2.03499 2.59703 2.04417 2.67315 2.04395 2.04593 2.62326 2.63469 2.04029 2.06047 2.06097 2.05534 2.06065 2.06086 2.05586 2.08416 1.91217 1.89415 1.79811 1.91825 1.84097 2.06507 2.07511 1.84633 2.31038 2.12637 1.83793 2.11462 2.03238 2.02300 2.27928 1.98478 2.01387 2.03338 2.01312 2.21179 2.24044 1.82772 1.94439 2.08408 2.25469 2.11608 2.19878 1.96812 2.07217 2.04273 2.16828 2.07512 2.06794 2.14011 2.10952 2.06653 2.10714 2.09888 2.09578 2.08851 2.14359 2.11618 2.02334 2.06293 2.00439 2.21584 2.07870 2.07008 2.13440 2.08646 2.04358 2.15314 2.01642 2.13420 2.13256 1.92904 1.92967 1.82976 1.92649 1.92327 1.92360 1.93078 1.93005 1.82876 1.92448 1.92407 1.92380 -1.17635 2.47868 2.87094 0.24280 0.85930 -1.76885 0.15464 -3.08682 2.46266 -0.77880 -1.89323 1.14849 0.01506 -3.12654 1.06866 -1.06972 3.14070 -0.00505 3.13378 1.07003 -1.06725 -3.13986 3.08226 0.02158 -0.04401 -3.10469 -0.01586 3.13068 3.11241 -0.02423 3.13994 -0.00147 0.01571 -3.12570 0.00271 3.13874 -3.10895 0.01209 0.32427 -2.82977 2.95501 -0.19903 -2.97515 0.17867 0.04965 -3.07971 -0.07506 3.05968 -3.09829 0.03645 3.12047 -0.01334 -3.13132 0.01028 -3.12567 0.00836 3.13839 -0.00026 0.03931 -3.08057 3.09819 -0.02170 0.01552 -3.13226 -3.12013 0.01528 0.00108 -3.14051 -3.14071 0.00088 0.00063 3.13784 -3.13451 0.00270 -0.00919 3.13676 3.13240 -0.00483 3.13817 -0.00060 -0.00343 3.14098 -3.14055 -0.00177 -0.00183 3.13694 0.00004 0.00004 -0.00007 0.00015 0.00014 -0.00007 0.00008 -0.00015 0.00008 -0.00008 -0.00000 -0.00002 0.00006 -0.00001 0.00019 -0.00006 0.00005 0.00012 0.00011 -0.00001 0.00004 0.00020 0.00010 0.00019 -0.00018 0.00000 -0.00005 -0.00001 -0.00005 -0.00000 -0.00003 -0.00001 -0.00000 -0.00006 -0.00009 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00009 -0.00002 -0.00000 -0.00004 0.00017 0.00007 0.00012 0.00004 -0.00002 -0.00002 -0.00001 0.00004 -0.00002 -0.00000 0.00029 -0.00017 -0.00012 -0.00007 0.00001 -0.00002 -0.00001 0.00003 -0.00005 0.00000 0.00004 0.00002 0.00000 -0.00002 -0.00001 -0.00004 0.00005 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00006 -0.00010 0.00015 0.00013 -0.00011 -0.00002 0.00000 -0.00007 0.00007 0.00004 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00007 0.00005 -0.00007 -0.00000 -0.00003 0.00003 0.00005 0.00004 -0.00005 -0.00003 -0.00003 0.00001 -0.00004 0.00005 0.00000 0.00003 -0.00002 0.00005 0.00006 0.00003 0.00003 0.00009 0.00009 0.00003 0.00003 -0.00002 0.00004 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 0.00002 -0.00006 -0.00004 -0.00001 0.00001 0.00008 0.00006 0.00004 0.00002 0.00002 0.00000 0.00006 0.00005 -0.00001 -0.00000 0.00003 0.00004 -0.00003 -0.00004 0.00005 0.00005 0.00003 -0.00002 0.00003 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00003 -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 -0.00001 0.00004 -0.00000 -0.00000 0.00000 -0.00005 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00005 0.00006 0.00008 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00016 -0.00026 0.00014 -0.00028 0.00015 -0.00026 -0.00026 -0.00022 -0.00027 -0.00023 -0.00029 -0.00025 0.00002 0.00003 -0.00008 -0.00008 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00003 0.00000 -0.00000 0.00004 0.00002 0.00003 -0.00007 -0.00026 -0.00024 0.00015 0.00017 -0.00016 -0.00018 -0.00006 -0.00008 0.00010 0.00013 -0.00000 0.00003 0.00004 0.00001 -0.00002 -0.00003 -0.00002 0.00001 -0.00002 -0.00002 -0.00007 0.00004 -0.00003 0.00007 -0.00000 -0.00001 0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00003 -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 -0.00001 0.00004 -0.00000 -0.00000 0.00000 -0.00005 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00005 0.00007 0.00008 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00016 -0.00026 0.00014 -0.00028 0.00015 -0.00026 -0.00026 -0.00022 -0.00027 -0.00023 -0.00029 -0.00025 0.00002 0.00003 -0.00008 -0.00008 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00003 0.00000 -0.00000 0.00004 0.00002 0.00003 -0.00007 -0.00026 -0.00024 0.00015 0.00017 -0.00016 -0.00018 -0.00006 -0.00008 0.00010 0.00013 -0.00000 0.00003 0.00004 0.00001 -0.00002 -0.00003 -0.00002 0.00001 -0.00002 -0.00002 -0.00007 0.00004 -0.00003 0.00007 -0.00000 -0.00001 0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 3.26295 2.75959 2.76306 3.18614 3.29458 2.31646 2.53088 2.73875 2.53409 2.73415 2.64128 2.63530 2.59392 2.55005 2.51616 2.61700 1.95765 2.60549 2.63619 1.91555 2.51413 2.53058 2.51524 2.52795 2.63246 2.65094 2.58188 2.03499 2.59703 2.04417 2.67315 2.04395 2.04593 2.62326 2.63469 2.04029 2.06046 2.06097 2.05534 2.06065 2.06086 2.05586 2.08416 1.91222 1.89415 1.79811 1.91825 1.84092 2.06506 2.07509 1.84633 2.31039 2.12637 1.83792 2.11467 2.03244 2.02308 2.27927 1.98479 2.01388 2.03338 2.01312 2.21180 2.24043 1.82772 1.94440 2.08408 2.25470 2.11608 2.19877 1.96812 2.07217 2.04272 2.16829 2.07512 2.06794 2.14010 2.10952 2.06653 2.10713 2.09889 2.09578 2.08851 2.14359 2.11619 2.02334 2.06293 2.00439 2.21584 2.07870 2.07008 2.13440 2.08645 2.04359 2.15315 2.01642 2.13420 2.13256 1.92904 1.92966 1.82975 1.92650 1.92328 1.92361 1.93077 1.93005 1.82875 1.92449 1.92407 1.92381 -1.17620 2.47842 2.87109 0.24252 0.85946 -1.76911 0.15438 -3.08705 2.46239 -0.77903 -1.89352 1.14824 0.01508 -3.12652 1.06858 -1.06981 3.14063 -0.00505 3.13378 1.07003 -1.06725 -3.13986 3.08225 0.02154 -0.04400 -3.10471 -0.01586 3.13071 3.11239 -0.02423 3.13991 -0.00150 0.01571 -3.12571 0.00275 3.13875 -3.10892 0.01202 0.32401 -2.83001 2.95516 -0.19885 -2.97532 0.17849 0.04959 -3.07979 -0.07495 3.05982 -3.09829 0.03648 3.12051 -0.01333 -3.13135 0.01026 -3.12569 0.00838 3.13837 -0.00028 0.03925 -3.08053 3.09815 -0.02163 0.01551 -3.13227 -3.12011 0.01529 0.00107 -3.14051 -3.14071 0.00088 0.00063 3.13784 -3.13450 0.00270 -0.00919 3.13677 3.13240 -0.00483 3.13819 -0.00059 -0.00341 3.14099 -3.14055 -0.00176 -0.00183 3.13695 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000287 0.000059 0.001150 0.000345 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.104912e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 2 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 17 17 18 18 19 19 20 23 24 25 26 26 26 27 27 27 16 3 4 10 14 21 23 26 24 27 14 15 17 15 16 21 30 21 22 33 22 23 22 24 16 18 19 28 20 29 20 31 32 25 25 34 35 36 37 38 39 40 1.7267 1.4603 1.4621 1.6861 1.7434 1.2258 1.3393 1.4493 1.341 1.4468 1.3977 1.3945 1.3726 1.3494 1.3315 1.3849 1.036 1.3788 1.395 1.0137 1.3304 1.3391 1.331 1.3377 1.393 1.4028 1.3663 1.0769 1.3743 1.0817 1.4146 1.0816 1.0827 1.3882 1.3942 1.0797 1.0904 1.0906 1.0876 1.0905 1.0906 1.0879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 3 3 4 4 10 23 24 14 14 15 15 2 2 21 21 21 22 22 22 2 2 8 8 8 9 1 1 9 8 8 19 15 15 20 17 17 20 18 18 19 5 5 10 11 11 12 6 6 12 7 7 13 23 23 24 6 6 6 35 35 36 7 7 7 38 38 39 2 2 2 2 2 2 6 7 8 8 8 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 4 10 14 10 14 14 26 27 15 17 17 16 21 30 30 22 33 33 23 24 8 16 16 9 18 18 9 14 14 19 28 28 20 29 29 20 31 31 19 32 32 10 11 11 12 13 13 12 25 25 13 25 25 24 34 34 35 36 37 36 37 37 38 39 40 39 40 40 119.4137 109.5595 108.5269 103.0239 109.9074 105.4798 118.3197 118.8948 105.7871 132.3753 121.832 105.3054 121.1591 116.4468 115.9093 130.5931 113.7198 115.3864 116.5042 115.3435 126.726 128.3679 104.7205 111.4056 119.4092 129.1845 121.2422 125.9811 112.7649 118.7268 117.0396 124.2335 118.8956 118.4844 122.619 120.8664 118.4036 120.73 120.2571 120.0795 119.6629 122.8186 121.2484 115.929 118.1971 114.8433 126.9582 119.101 118.607 122.2921 119.5452 117.0888 123.3658 115.5325 122.2808 122.1865 110.5257 110.5622 104.8373 110.3799 110.1955 110.2143 110.6254 110.584 104.78 110.2646 110.2409 110.2257 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3 3 4 4 14 14 3 3 4 4 10 10 26 26 23 23 23 27 27 24 24 24 15 15 17 17 14 14 17 17 14 14 15 15 16 16 15 15 2 2 30 30 22 22 33 33 21 21 33 33 23 23 22 22 24 24 22 22 2 2 8 8 8 8 9 9 8 8 28 28 15 15 29 29 17 17 31 31 6 6 12 12 7 7 13 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 10 10 10 10 10 10 14 14 14 14 14 14 23 23 26 26 26 24 24 27 27 27 14 14 14 14 15 15 15 15 17 17 17 17 15 15 16 16 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 22 22 24 24 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 21 30 21 30 21 30 8 16 8 16 8 16 12 25 35 36 37 13 25 38 39 40 2 16 2 16 9 18 9 18 19 28 19 28 8 18 1 14 5 11 5 11 5 10 5 10 12 13 12 13 11 13 6 25 11 12 7 25 1 9 1 9 20 29 20 29 20 31 20 31 19 32 19 32 18 32 18 32 24 34 24 34 23 34 23 -67.4001 142.018 164.493 13.9111 49.2343 -101.3476 8.8603 -176.8619 141.1 -44.6221 -108.4742 65.8037 0.8629 -179.1378 61.2295 -61.2907 179.949 -0.2894 179.5525 61.3084 -61.1487 -179.9007 176.6004 1.2364 -2.5216 -177.8856 -0.9087 179.375 178.3278 -1.3885 179.9053 -0.0842 0.8998 -179.0896 0.1551 179.8363 -178.1299 0.6927 18.5792 -162.1338 169.3096 -11.4034 -170.4637 10.2372 2.8446 -176.4545 -4.3003 175.307 -177.5187 2.0886 178.7896 -0.7645 -179.4116 0.5892 -179.0878 0.4791 179.8164 -0.0151 2.2524 -176.5036 177.5129 -1.2431 0.889 -179.4654 -178.7703 0.8753 0.0617 -179.9382 -179.9496 0.0505 0.036 179.785 -179.5941 0.1549 -0.5266 179.7233 179.4732 -0.2768 179.8041 -0.0345 -0.1966 179.9648 -179.9405 -0.1017 -0.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0486551221 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 0 0 0 0 0 0 0 0 0 0 399.70499999999976 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6434,1.103,-2.3036;1.4802,1.4872,.983;2.2139,1.4319,2.2281;1.1267,2.7689,.4121;.9184,-1.2704,1.7633;-3.6729,2.2925,-.5729;-5.5077,-1.9625,-.3071;3.4171,-.2703,-.0242;2.7865,-.4414,-2.1711;.0167,.7151,1.142;-1.2726,-1.2156,1.2113;-2.4646,.5739,.3292;-3.3883,-1.5928,.4663;2.3133,.5425,-.2016;3.6688,-.8407,-1.2537;1.9751,.3816,-1.5311;4.1732,-.5596,1.0724;4.7468,-1.7229,-1.3968;5.2177,-1.4173,.9408;5.5149,-2.0072,-.3049;-.0471,-.6291,1.401;-2.4246,-.7097,.6427;-3.5864,1.0188,-.2293;-4.5009,-1.1339,-.0906;-4.6693,.1927,-.47;-2.5561,3.1484,-.3428;-5.3597,-3.3393,.034;3.9142,-.0865,2.0028;4.9368,-2.1574,-2.3671;-.8291,1.1629,.757;5.8141,-1.64,1.8125;6.3514,-2.6857,-.3907;-1.2972,-2.2046,1.4228;-5.58,.5526,-.9255;-1.6807,2.8297,-.9098;-2.3095,3.2143,.7169;-2.8599,4.1299,-.6945;-5.1975,-3.4754,1.1025;-4.5442,-3.8051,-.518;-6.2963,-3.8121,-.2478; 0.000000 3.413219 0.000000 4.807436 1.446224 0.000000 3.222442 1.446970 2.503464 0.000000 4.716810 2.920377 3.032646 4.264366 0.000000 4.800070 5.442760 6.575714 4.922675 6.263521 0.000000 7.156821 7.899106 8.807527 8.180370 6.786792 4.641371 0.000000 3.843802 2.802669 3.068979 3.830561 3.230946 7.558879 9.088254 0.000000 2.644833 3.921028 4.815680 4.442287 4.433575 7.193827 8.636097 2.244134 0.000000 3.523574 1.662280 2.553631 2.445974 2.267416 4.363730 6.307836 3.727434 4.470538 0.000000 4.626205 3.864571 4.494287 4.719247 2.260075 4.609974 4.560710 4.940974 5.340045 2.322643 0.000000 4.107511 4.101624 5.121578 4.209785 4.111313 2.286311 4.012299 5.952512 5.903919 2.614895 2.324125 0.000000 5.585248 5.784116 6.605887 6.277945 4.509324 4.031947 2.286189 6.950091 6.812493 4.168611 2.274603 2.359373 0.000000 2.742441 1.729136 2.589358 2.596454 3.015496 6.247748 8.213071 1.382217 2.251852 2.666341 4.236240 4.807417 6.124888 0.000000 3.746049 3.900265 4.405126 4.718751 4.105054 8.011238 9.293143 1.378534 1.334003 4.636534 5.534763 6.490389 7.302515 2.203977 0.000000 1.700180 2.790723 3.910502 3.192975 3.833894 6.038989 7.936391 2.185154 1.321062 3.330466 4.540867 4.817578 6.054318 1.381199 2.106990 0.000000 5.159498 3.383650 3.023355 4.560214 3.402373 8.508890 9.878808 1.363027 3.529483 4.348054 5.486854 6.774751 7.655791 2.509326 2.396714 3.534851 0.000000 5.064131 5.161272 5.432199 6.045957 4.984694 9.364421 10.315017 2.400409 2.466735 5.895983 6.579647 7.762632 8.346728 3.533031 1.400296 3.482677 2.789118 0.000000 6.148316 4.733555 4.335713 5.877074 4.379747 9.751709 10.811545 2.342848 4.067835 5.624744 6.499030 7.959713 8.620897 3.685297 2.747265 4.456499 1.357970 2.404027 0.000000 6.115454 5.490713 5.398205 6.525432 5.093919 10.147584 11.022705 2.737906 3.657687 6.303496 6.999633 8.410498 8.946157 4.094097 2.380956 4.442919 2.406820 1.364889 1.409988 0.000000 4.147415 2.643116 3.169260 3.728535 1.214400 5.057462 5.874822 3.763102 4.563377 1.370403 1.371727 2.905207 3.600825 3.084248 4.571655 3.702445 4.233635 5.657319 5.343361 5.978722 0.000000 4.623833 4.493289 5.349351 4.976462 3.570145 3.471134 3.460817 5.896098 5.928366 2.870426 1.380789 1.321890 1.319020 4.972813 6.383051 5.027371 6.613478 7.524325 7.680823 8.100473 2.496785 0.000000 4.711862 5.230658 6.312915 5.068257 5.431798 1.322009 3.547663 7.124146 6.820316 3.867210 3.524518 1.329778 2.709969 5.918980 7.559444 5.747320 8.024764 8.849995 9.209587 9.591468 4.230853 2.257857 0.000000 6.030364 6.617901 7.553045 6.866886 5.729286 3.557851 1.321784 7.965270 7.610133 5.034595 3.481974 2.690579 1.326153 7.018273 8.257271 6.805219 8.770533 9.358036 9.777321 10.056092 4.723978 2.242495 2.343032 0.000000 5.693549 6.450104 7.496266 6.403790 6.192815 2.326515 2.318258 8.111957 7.673664 4.983019 4.043304 2.375861 2.388665 6.996542 8.438381 6.731328 9.007477 9.653589 10.116129 10.420421 5.053777 2.662911 1.383172 1.389996 0.000000 4.273793 4.561685 5.684028 3.778410 6.002778 1.425767 5.902123 6.889684 6.691170 3.839906 4.807027 2.662352 4.881254 5.524602 7.449245 5.440481 7.812430 8.841486 9.106284 9.577127 4.858512 3.984126 2.368453 4.710004 3.635706 0.000000 7.825364 8.424990 9.216209 8.917765 6.832698 5.910266 1.426151 9.298128 8.923062 6.824375 4.754071 4.876677 2.669008 8.602284 9.455935 8.372274 9.984053 10.334456 10.788821 10.961139 6.118627 3.987546 4.712502 2.370038 3.633989 7.077665 0.000000 5.536983 3.072603 2.290808 4.295822 3.230157 8.358105 9.880691 2.095155 4.338117 4.071136 5.366936 6.627737 7.612951 2.796082 3.351695 4.058013 1.075374 3.863655 2.144240 3.402413 4.043382 6.513005 7.903404 8.734653 8.937013 7.604684 10.023127 0.000000 5.391351 6.037746 6.435373 6.819769 5.830483 9.856284 10.647518 3.370403 2.758062 6.691191 7.228285 8.337308 8.812189 4.342971 2.140352 3.989576 3.868647 1.080026 3.401319 2.146970 6.432231 8.083677 9.343649 9.762189 10.069744 9.401685 10.638627 4.942685 0.000000 3.396972 2.342921 3.390650 2.554036 3.160340 3.336353 5.726248 4.549195 4.921414 1.031647 2.461848 1.790208 3.772036 3.343468 5.318721 3.702666 5.299954 6.637597 6.576908 7.171048 2.058582 2.462790 2.931913 4.413154 4.146562 2.851984 6.428026 5.060907 7.350545 0.000000 7.155501 5.408250 4.750869 6.585625 4.909835 10.543044 11.522993 3.315833 5.145083 6.293242 7.124711 8.697001 9.300445 4.590752 3.826555 5.477533 2.099412 3.383068 1.079374 2.169715 5.961934 8.373160 9.980332 10.501274 10.884385 9.880911 11.441337 2.461442 4.301901 7.287140 0.000000 7.112994 6.559660 6.397890 7.595749 6.013385 11.193849 11.881499 3.818218 4.573397 7.351417 7.927988 9.426890 9.838298 5.173365 3.368309 5.464517 3.377291 2.124637 2.160359 1.080560 6.955678 9.054969 10.607119 10.966865 11.390755 10.648129 11.737076 4.292378 2.487300 8.227403 2.497266 0.000000 5.347204 4.640780 5.118679 5.624272 2.428522 5.463554 4.558440 5.297224 5.718565 3.214025 1.011646 3.206065 2.379461 4.818850 5.803887 5.111012 5.723136 6.686705 6.580029 7.030577 2.011331 2.028404 4.284915 3.701429 4.549815 5.775541 4.440743 5.655266 7.295812 3.464527 7.144311 7.875443 0.000000 6.397896 7.373056 8.453539 7.188892 7.265080 2.605506 2.590981 9.079476 8.516862 5.968561 5.123104 3.358564 3.367943 7.926392 9.358854 7.581272 10.017575 10.584971 11.133421 11.403208 6.117271 3.742809 2.162478 2.169194 1.079917 4.027646 4.014469 9.956049 10.955562 5.076771 11.921716 12.374615 5.608763 0.000000 3.213406 3.921306 5.193085 3.103616 5.541835 2.090679 6.162408 6.031754 5.678604 3.400430 4.585945 2.690472 4.936494 4.656702 6.496707 4.443463 7.048684 7.891517 8.309613 8.691246 4.469001 3.935905 2.715575 4.933078 4.009940 1.090556 7.244566 6.949169 8.413436 2.506305 9.141125 9.757290 5.561743 4.515561 0.000000 4.722468 4.173255 5.091351 3.478341 5.623809 2.090970 6.170617 6.744371 6.904663 3.440695 4.576489 2.673265 4.933077 5.417845 7.487796 5.606816 7.509592 8.867679 8.840890 9.462020 4.512032 3.926368 2.710326 4.935709 4.013426 1.090038 7.260886 7.161315 9.532881 2.530084 9.526655 10.538025 5.557690 4.525272 1.785973 0.000000 4.901577 5.351186 6.447052 4.355467 7.034216 2.012923 6.654225 7.694980 7.413449 4.827950 5.892963 3.721522 5.863163 6.314664 8.224608 6.174772 8.635836 9.623470 9.934488 10.390064 5.911975 5.039781 3.228480 5.546649 4.338917 1.086016 7.910099 8.422784 10.154643 3.877362 10.715164 11.462759 6.859414 4.499945 1.768475 1.770147 0.000000 8.165735 8.320629 8.959751 8.914166 6.534745 6.196736 2.090888 9.260327 9.146882 6.689511 4.530291 4.946008 2.687337 8.617196 9.544830 8.559131 9.813888 10.402212 10.617852 10.903753 5.892086 3.943258 4.956520 2.718682 4.025691 7.276018 1.089258 9.763124 10.792555 6.380909 11.186040 11.671829 4.114556 4.525811 7.494787 7.296633 8.156831 0.000000 7.361350 8.158122 8.979945 8.731633 6.439643 6.159798 2.090007 8.724754 8.233251 6.632480 4.516598 4.921180 2.683125 8.125709 8.762520 7.813891 9.436919 9.561904 10.155037 10.220728 5.830360 3.927057 4.926602 2.705556 4.000074 7.234296 1.089352 9.577434 9.799162 6.333170 10.835703 10.953740 4.107440 4.497596 7.237049 7.469363 8.113763 1.778038 0.000000 8.748912 9.490560 10.298183 9.942059 7.909258 6.652326 2.011512 10.341385 9.877096 7.891810 5.840248 5.852437 3.727094 9.648274 10.447147 9.362159 11.042246 11.297509 11.820323 11.948421 7.204284 5.040606 5.539073 3.228101 4.328320 7.902303 1.086300 11.099529 11.550385 7.459900 12.474911 12.698595 5.510486 4.474617 8.115149 8.136025 8.665059 1.773134 1.772807 0.000000 C14H13ClN6O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.70499999999976 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6349,1.2836,2.2101;-1.4656,1.3659,-1.0994;-2.1945,1.1921,-2.3364;-1.1291,2.6972,-.6432;-.8686,-1.4428,-1.6318;3.6725,2.3679,.3904;5.5586,-1.8714,.5055;-3.3847,-.3191,.055;-2.759,-.2922,2.21;.0075,.6006,-1.1864;1.3198,-1.3129,-1.0821;2.4877,.5618,-.3589;3.4375,-1.5972,-.3021;-2.2912,.5195,.1623;-3.6335,-.7817,1.3295;-1.9554,.4808,1.5015;-4.1338,-.7132,-1.0134;-4.7014,-1.6608,1.5476;-5.1685,-1.5685,-.8088;-5.4626,-2.0497,.4835;.0881,-.7604,-1.3255;2.464,-.7448,-.558;3.6023,1.0679,.1605;4.5428,-1.0774,.2145;4.6942,.2794,.4755;2.5464,3.1865,.0832;5.4281,-3.2747,.287;-3.8775,-.3211,-1.9814;-4.8894,-2.0101,2.5522;.8467,1.0909,-.8406;-5.7593,-1.8745,-1.6587;-6.2913,-2.7281,.6271;1.3569,-2.3164,-1.2053;5.599,.6891,.8994;1.673,2.9086,.6742;2.3025,3.1556,-.9788;2.8374,4.1989,.3474;5.2709,-3.5065,-.7656;4.6164,-3.6998,.8762;6.3693,-3.7093,.6115; 0.3080164 0.1032025 0.0950273 -101.57832 -89.10838 -19.17877 -19.17696 -19.15090 -19.14827 -19.12422 -14.42771 -14.37430 -14.37073 -14.32885 -14.32783 -14.32244 -10.34136 -10.30649 -10.29302 -10.29071 -10.28402 -10.26541 -10.24929 -10.23389 -10.21851 -10.21700 -10.19726 -10.19586 -10.19210 -10.17984 -9.49394 -8.16866 -7.25857 -7.24874 -7.24809 -6.13165 -6.13109 -6.13004 -1.16919 -1.11377 -1.10793 -1.09910 -1.08078 -1.05268 -1.03198 -0.96670 -0.96234 -0.94187 -0.91173 -0.88947 -0.86120 -0.81197 -0.79070 -0.77946 -0.75148 -0.73078 -0.70926 -0.69873 -0.67561 -0.65972 -0.63930 -0.63596 -0.61963 -0.59309 -0.58772 -0.57330 -0.55114 -0.54046 -0.53007 -0.52339 -0.52289 -0.50821 -0.50454 -0.50370 -0.50081 -0.49054 -0.48328 -0.48268 -0.47950 -0.47453 -0.46735 -0.45542 -0.44308 -0.43786 -0.42308 -0.40825 -0.40375 -0.39923 -0.39105 -0.37836 -0.37590 -0.37017 -0.36763 -0.36476 -0.36342 -0.35339 -0.34800 -0.34406 -0.34130 -0.33612 -0.32354 -0.32069 -0.31448 -0.30665 -0.29474 -0.29242 -0.26699 -0.24963 -0.24410 -0.05590 -0.04816 -0.03795 -0.02260 -0.00441 0.00108 0.00740 0.01302 0.01436 0.01866 0.02213 0.02798 0.02956 0.03301 0.03946 0.04188 0.04537 0.04597 0.04818 0.04977 0.05557 0.06056 0.06154 0.06585 0.07072 0.07128 0.07416 0.07566 0.08120 0.08453 0.08551 0.08957 0.09281 0.09620 0.09800 0.10635 0.10930 0.11035 0.11159 0.11223 0.11810 0.11869 0.12472 0.12618 0.12912 0.13612 0.13765 0.14157 0.14466 0.14594 0.14707 0.15326 0.15412 0.15493 0.15915 0.16149 0.16526 0.16605 0.16909 0.17081 0.17276 0.17389 0.17782 0.18372 0.18673 0.18860 0.19025 0.19488 0.19553 0.20018 0.20132 0.20529 0.20638 0.21013 0.21112 0.21328 0.21427 0.21995 0.22199 0.22314 0.22672 0.23146 0.23356 0.23481 0.23562 0.24136 0.24243 0.24826 0.24933 0.25133 0.25250 0.25597 0.25988 0.26374 0.26615 0.26840 0.27185 0.27327 0.27605 0.27931 0.28048 0.28128 0.28425 0.28770 0.29119 0.29404 0.29570 0.29910 0.29983 0.30291 0.30715 0.30784 0.30896 0.31550 0.31939 0.32096 0.32626 0.32982 0.33257 0.33540 0.33817 0.34099 0.34655 0.34753 0.34908 0.35292 0.35769 0.35976 0.35979 0.36420 0.36946 0.37350 0.37478 0.37666 0.38211 0.38469 0.38751 0.39972 0.40365 0.40833 0.41279 0.41648 0.42229 0.42926 0.43099 0.43673 0.44383 0.44537 0.45044 0.45591 0.46071 0.46631 0.46841 0.48404 0.48603 0.49454 0.50283 0.50677 0.51717 0.52044 0.52663 0.52982 0.53375 0.53824 0.54230 0.54538 0.55609 0.56029 0.57078 0.57222 0.57669 0.58229 0.58484 0.59111 0.59612 0.60246 0.60588 0.61069 0.61887 0.62706 0.63523 0.63951 0.64692 0.65498 0.65957 0.66886 0.67407 0.68176 0.68367 0.68883 0.69603 0.70073 0.70584 0.71278 0.71508 0.72517 0.72994 0.73271 0.73871 0.74634 0.74847 0.74918 0.76228 0.76350 0.76953 0.77404 0.78137 0.78657 0.79751 0.80230 0.81274 0.81988 0.82521 0.83429 0.84047 0.84703 0.85106 0.85269 0.85888 0.86250 0.88216 0.88465 0.89604 0.89855 0.90532 0.90909 0.91417 0.92081 0.92579 0.93492 0.93946 0.94610 0.94774 0.95121 0.95762 0.96620 0.97010 0.97424 0.97771 0.98309 0.98732 0.99255 1.00127 1.00592 1.00810 1.01447 1.01733 1.02200 1.02914 1.03079 1.03247 1.05149 1.05753 1.06137 1.06761 1.06982 1.07753 1.08253 1.09381 1.09729 1.10983 1.11818 1.12607 1.13160 1.14085 1.14688 1.16203 1.16643 1.16753 1.17150 1.18119 1.18817 1.20164 1.20982 1.22560 1.22668 1.22998 1.23788 1.24282 1.24664 1.25345 1.25833 1.27442 1.28175 1.28876 1.29866 1.30045 1.30809 1.32171 1.33093 1.33862 1.34443 1.35487 1.36557 1.36764 1.38623 1.39769 1.42703 1.43218 1.45145 1.45720 1.45898 1.47488 1.48492 1.50784 1.51763 1.52827 1.54018 1.54419 1.55013 1.55275 1.55887 1.56277 1.56944 1.58977 1.59734 1.60742 1.61806 1.62406 1.62705 1.63805 1.64800 1.65873 1.66734 1.67160 1.67405 1.68197 1.68841 1.69243 1.70397 1.70794 1.71525 1.72482 1.73907 1.73983 1.74714 1.75735 1.76031 1.78409 1.78610 1.80050 1.80408 1.81139 1.81390 1.82649 1.82986 1.84021 1.85017 1.88635 1.89142 1.89850 1.90401 1.91867 1.92108 1.93284 1.93548 1.94240 1.95149 1.95928 1.96974 1.99523 2.00099 2.00673 2.01191 2.03225 2.04481 2.05463 2.06607 2.07002 2.09046 2.11005 2.11404 2.12313 2.13085 2.13742 2.14583 2.15888 2.16296 2.18223 2.19558 2.20429 2.21341 2.23148 2.23512 2.25943 2.27423 2.29651 2.29860 2.30548 2.33009 2.35533 2.37711 2.38845 2.39860 2.41949 2.43021 2.43737 2.44454 2.44751 2.46668 2.48690 2.49148 2.49885 2.51843 2.51942 2.52919 2.53173 2.53667 2.54393 2.54730 2.55491 2.56290 2.58448 2.58664 2.61667 2.62796 2.66634 2.67450 2.68090 2.69127 2.71379 2.71593 2.72583 2.73161 2.74442 2.75108 2.75725 2.76147 2.76812 2.77507 2.77792 2.78755 2.79486 2.80489 2.81051 2.82345 2.83048 2.83654 2.84065 2.84933 2.85274 2.85728 2.86067 2.86703 2.86936 2.87336 2.88455 2.89781 2.91015 2.91710 2.92043 2.94702 2.95274 2.95729 2.96730 2.97527 2.98727 2.98940 3.01142 3.03492 3.05366 3.05899 3.06226 3.06707 3.08225 3.08920 3.10942 3.12604 3.14237 3.14501 3.17295 3.22561 3.24190 3.24581 3.25867 3.27675 3.32761 3.35250 3.36754 3.37436 3.40671 3.41727 3.44076 3.45142 3.47269 3.49746 3.50304 3.55953 3.57456 3.57728 3.58876 3.60959 3.62563 3.65615 3.69023 3.70920 3.71913 3.78900 3.79981 3.80069 3.81851 3.82594 3.88121 3.89969 3.90519 3.91465 3.92598 3.95185 3.95785 3.96298 3.98053 3.98929 4.02182 4.04095 4.08666 4.09359 4.09611 4.20107 4.30960 4.38837 4.39816 4.44684 4.52187 4.59472 4.71505 4.76758 4.84394 4.98874 4.99678 5.01780 5.05403 5.08933 5.09168 5.10798 5.11144 5.18095 5.20822 5.22431 5.27239 5.29369 5.33927 5.34496 5.37861 5.41286 5.79520 5.84971 5.86397 8.23281 9.87116 17.38891 17.46021 17.59157 23.64410 23.74594 23.74876 23.87262 23.91228 23.92799 23.93378 23.94059 23.95590 23.98794 24.01916 24.12379 24.14854 24.19352 25.97280 26.30885 26.84309 35.52597 35.54763 35.61580 35.71040 35.72676 35.75688 49.87905 49.92419 49.95241 49.98394 50.03492 189.35258 215.88123 1-A. 1.8828 -5.3387 0.6027 5.6930 -127.8816 -159.7451 -183.8033 9.5412 -3.1416 1.1849 29.2617 -2.6018 -26.6599 9.5412 -3.1416 1.1849 -137.8943 -40.2609 -11.3706 69.0289 -155.9075 -10.7890 31.7810 -8.3913 15.3257 -0.5712 -9671.3571 -2567.3583 -1766.1668 192.5317 72.9579 -100.3621 4.9683 42.5615 20.1912 -1815.0017 -2082.7133 -730.0905 -25.4163 -32.8444 48.6997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.70499999999976 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6538,1.171,-2.3463;1.4849,1.4818,1.0292;2.2544,1.4069,2.2681;1.0874,2.7891,.5088;.9217,-1.3498,1.7545;-3.6586,2.2937,-.612;-5.5904,-1.9531,-.2915;3.4448,-.2396,-.0211;2.8233,-.3814,-2.1966;.0107,.6891,1.2316;-1.2744,-1.2691,1.1823;-2.4598,.5442,.301;-3.4273,-1.6256,.4642;2.3305,.5842,-.2032;3.713,-.7968,-1.271;1.9964,.4357,-1.5474;4.1989,-.5448,1.0845;4.7995,-1.6723,-1.4161;5.251,-1.4052,.9447;5.5624,-1.9725,-.3131;-.0468,-.6834,1.4074;-2.4408,-.7464,.6233;-3.5872,1.0045,-.2561;-4.5441,-1.1392,-.0888;-4.6898,.1912,-.4794;-2.4973,3.1326,-.3935;-5.4782,-3.3442,.0904;3.9143,-.0818,2.0142;4.9992,-2.089,-2.3942;-.8123,1.1218,.7749;5.841,-1.6428,1.8195;6.4032,-2.6486,-.4026;-1.293,-2.2641,1.3752;-5.5988,.5627,-.9281;-1.6449,2.7615,-.9632;-2.2529,3.1795,.6684;-2.7915,4.1153,-.7551;-5.3033,-3.4352,1.1629;-4.6764,-3.831,-.4658;-6.4385,-3.7825,-.1728; 0.000000 3.490204 0.000000 4.889805 1.460309 0.000000 3.310186 1.462140 2.523406 0.000000 4.821108 2.976768 3.104681 4.325453 0.000000 4.781741 5.459776 6.636692 4.901706 6.313090 0.000000 7.278192 7.975145 8.909649 8.229331 6.852559 4.676509 0.000000 3.896940 2.812012 3.060754 3.874353 3.278918 7.564748 9.200195 0.000000 2.671913 3.958376 4.843052 4.514857 4.490583 7.189037 8.768663 2.267003 0.000000 3.667071 1.686054 2.573689 2.468148 2.293607 4.408784 6.377535 3.771624 4.561775 0.000000 4.703571 3.899383 4.559912 4.743532 2.270925 4.647319 4.611632 4.977897 5.384864 2.342793 0.000000 4.134625 4.119474 5.180473 4.202992 4.139396 2.308990 4.048266 5.965064 5.916533 2.643888 2.338800 0.000000 5.689939 5.840011 6.688246 6.314624 4.544849 4.070904 2.314497 7.027303 6.906394 4.215078 2.297357 2.381370 0.000000 2.783583 1.743413 2.605749 2.629315 3.091577 6.241692 8.317797 1.397707 2.269123 2.729717 4.283708 4.816868 6.203331 0.000000 3.793091 3.930332 4.416898 4.787453 4.153437 8.020395 9.426008 1.394535 1.349431 4.709428 5.578243 6.509442 7.394775 2.226858 0.000000 1.726673 2.827551 3.945629 3.254595 3.904560 6.025443 8.052450 2.209906 1.331495 3.424958 4.588675 4.825482 6.140990 1.393047 2.131292 0.000000 5.223226 3.387553 2.998447 4.596412 3.440455 8.524995 9.985301 1.372642 3.561575 4.368674 5.521918 6.792453 7.727387 2.534537 2.418282 3.569249 0.000000 5.112382 5.187887 5.434331 6.114564 5.019397 9.376323 10.454348 2.415341 2.486152 5.959853 6.618725 7.781924 8.439140 3.557949 1.402821 3.509745 2.808059 0.000000 6.213023 4.746016 4.317191 5.925930 4.404653 9.771680 10.925316 2.356613 4.099981 5.650579 6.531133 7.979330 8.694391 3.715482 2.764936 4.493560 1.366275 2.418431 0.000000 6.173278 5.509920 5.387496 6.585786 5.118429 10.164445 11.152750 2.751763 3.685319 6.347569 7.033692 8.430017 9.029908 4.122364 2.391597 4.476501 2.418845 1.374289 1.414572 0.000000 4.244944 2.678984 3.225730 3.761863 1.225815 5.097675 5.935491 3.798482 4.617052 1.384874 1.378765 2.924664 3.633992 3.138801 4.617643 3.762626 4.260155 5.695307 5.366636 6.007003 0.000000 4.698023 4.532217 5.420978 4.996110 3.598638 3.500197 3.494691 5.942405 5.982939 2.905245 1.395014 1.330420 1.331008 5.021818 6.438962 5.079118 6.658715 7.578806 7.726573 8.150468 2.519940 0.000000 4.730993 5.254151 6.376335 5.061767 5.469519 1.339278 3.572375 7.145044 6.839611 3.906052 3.547858 1.339128 2.731640 5.932784 7.587336 5.759054 8.051097 8.879598 9.239105 9.621823 4.260356 2.270113 0.000000 6.119767 6.668516 7.632672 6.892219 5.772157 3.583625 1.340976 8.039698 7.700376 5.082556 3.510480 2.707459 1.337735 7.088254 8.348369 6.883706 8.841389 9.452487 9.853037 10.143244 4.761581 2.255086 2.353568 0.000000 5.744447 6.486020 7.566264 6.411020 6.233314 2.345421 2.333409 8.158849 7.728037 5.026890 4.069215 2.388830 2.405187 7.036650 8.497628 6.775276 9.055144 9.715782 10.168311 10.479271 5.087480 2.674539 1.388171 1.394219 0.000000 4.194124 4.539543 5.713222 3.712446 6.032896 1.449273 5.953389 6.842440 6.626327 3.860257 4.832610 2.680234 4.923558 5.462399 7.401256 5.366371 7.781159 8.796365 9.078426 9.540775 4.879551 4.010519 2.394916 4.746683 3.669636 0.000000 7.995373 8.523899 9.333197 8.994408 6.906971 5.965692 1.446844 9.448344 9.106239 6.906352 4.813505 4.926961 2.701713 8.746103 9.634393 8.534565 10.122810 10.521263 10.936390 11.132771 6.189923 4.032156 4.754713 2.401370 3.666810 7.146277 0.000000 5.586984 3.052338 2.244053 4.301088 3.260464 8.359969 9.957735 2.094699 4.360172 4.055246 5.387457 6.629902 7.660653 2.805188 3.368143 4.078172 1.076872 3.883341 2.163741 3.421585 4.052158 6.539359 7.912412 8.779830 8.962278 7.565568 10.127352 0.000000 5.432542 6.067968 6.441399 6.893775 5.863796 9.866200 10.797165 3.386438 2.772991 6.763871 7.267894 8.356663 8.910205 4.366746 2.141371 4.013476 3.889277 1.081729 3.417510 2.159056 6.472205 8.140085 9.373736 9.863665 10.136160 9.352295 10.840905 4.963841 0.000000 3.448721 2.339185 3.422868 2.541597 3.174205 3.376105 5.781170 4.539857 4.930239 1.035951 2.469039 1.808920 3.805660 3.335117 5.324074 3.708453 5.290160 6.640805 6.571008 7.169041 2.060295 2.482962 2.962485 4.447949 4.180143 2.871847 6.494912 5.032464 7.357055 0.000000 7.223499 5.418767 4.729201 6.629933 4.928417 10.566522 11.628789 3.331472 5.179504 6.306850 7.153684 8.717327 9.366946 4.623319 3.846485 5.517051 2.107724 3.399274 1.081614 2.175905 5.979642 8.415599 10.010345 10.571004 10.933705 9.860493 11.576237 2.487341 4.320084 7.280211 0.000000 7.170989 6.580233 6.386836 7.658708 6.032139 11.212062 12.014232 3.834177 4.601570 7.394294 7.959978 9.446758 9.921579 5.203648 3.379384 5.499418 3.390659 2.133607 2.165417 1.082659 6.981419 9.104215 10.638338 11.055349 11.450959 10.613259 11.911985 4.315552 2.500159 8.225966 2.503101 0.000000 5.425808 4.676362 5.182435 5.652581 2.425879 5.506227 4.619721 5.338065 5.765941 3.231363 1.013667 3.225205 2.406894 4.871747 5.849398 5.162374 5.762059 6.727583 6.614089 7.066195 2.013188 2.045991 4.313734 3.738786 4.583267 5.805465 4.509245 5.682130 7.336927 3.472154 7.174768 7.908213 0.000000 6.440248 7.406468 8.520682 7.192188 7.305609 2.619274 2.595143 9.124354 8.569293 6.012234 5.148772 3.371165 3.382649 7.962411 9.416835 7.621458 10.063424 10.647023 11.184724 11.462004 6.150829 3.754194 2.166476 2.170998 1.079676 4.063272 4.039235 9.978584 11.022679 5.111093 11.970116 12.435340 5.642355 0.000000 3.118754 3.924724 5.242249 3.103720 5.556694 2.096996 6.184355 5.983265 5.600360 3.442848 4.581151 2.679319 4.945862 4.595853 6.439255 4.360007 7.019594 7.835441 8.279776 8.647430 4.476732 3.931457 2.712846 4.938203 4.013940 1.090352 7.285894 6.917675 8.349810 2.530383 9.120347 9.713686 5.554199 4.524367 0.000000 4.644510 4.121201 5.100761 3.366916 5.636760 2.097648 6.197099 6.680577 6.830561 3.412232 4.583905 2.668829 4.950773 5.338822 7.427339 5.522233 7.461212 8.810345 8.797983 9.411984 4.509465 3.930710 2.713938 4.947140 4.023109 1.090616 7.300348 7.105092 9.472601 2.514135 9.491687 10.490130 5.572638 4.537795 1.790682 0.000000 4.803184 5.329859 6.475882 4.289831 7.067802 2.022535 6.698828 7.641697 7.336486 4.851615 5.920073 3.738716 5.903275 6.245623 8.167249 6.090234 8.600363 9.568505 9.901850 10.346181 5.936095 5.065511 3.249446 5.578989 4.367772 1.087641 7.973500 8.381695 10.093299 3.901154 10.691359 11.420033 6.890613 4.531209 1.786237 1.786658 0.000000 8.307686 8.382956 9.043532 8.944823 6.591613 6.218885 2.096177 9.388403 9.308735 6.726979 4.574217 4.966265 2.698478 8.734743 9.704543 8.695592 9.932337 10.574752 10.749872 11.062530 5.938271 3.964119 4.966822 2.722957 4.027945 7.309711 1.090451 9.845456 10.982067 6.409749 11.306560 11.836849 4.183145 4.521317 7.503539 7.300896 8.185161 0.000000 7.547676 8.271803 9.107442 8.831571 6.513446 6.210395 2.095752 8.890983 8.434492 6.729128 4.566468 4.964266 2.699764 8.286091 8.957501 7.993733 9.590255 9.765041 10.316291 10.407155 5.903373 3.962151 4.961134 2.721309 4.022309 7.297009 1.090561 9.695686 10.018499 6.403160 10.982984 11.142680 4.158307 4.513249 7.273187 7.503807 8.171912 1.789465 0.000000 8.919753 9.588465 10.414160 10.014481 7.987850 6.696311 2.019907 10.500233 10.071940 7.972435 5.900931 5.897068 3.758331 9.796135 10.638317 9.530432 11.190073 11.501826 11.980971 12.137386 7.277098 5.082655 5.572506 3.253135 4.352339 7.962500 1.087917 11.209749 11.773848 7.523573 12.622747 12.893719 5.583729 4.489577 8.150344 8.166798 8.718647 1.787037 1.786964 0.000000 C14H13ClN6O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.70499999999976 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6549,1.427,2.1983;-1.4808,1.297,-1.1903;-2.2443,1.052,-2.4108;-1.1125,2.6671,-.8366;-.8561,-1.5903,-1.5565;3.639,2.4157,.3409;5.6601,-1.7961,.5539;-3.4079,-.3211,.0649;-2.791,-.1775,2.2416;.0104,.5167,-1.2912;1.3359,-1.3926,-.9971;2.4801,.5412,-.3478;3.4934,-1.6111,-.2384;-2.3116,.5424,.1437;-3.6687,-.7238,1.3743;-1.9791,.5696,1.4962;-4.1516,-.7776,-.9947;-4.7371,-1.5971,1.6266;-5.186,-1.636,-.7495;-5.4897,-2.0485,.569;.0971,-.8655,-1.2944;2.4892,-.7797,-.5067;3.5957,1.0911,.1485;4.5978,-1.0361,.2505;4.7143,.3354,.4723;2.4612,3.1962,.0186;5.5784,-3.2259,.3483;-3.8736,-.4282,-1.9746;-4.9314,-1.8928,2.6488;.8226,1.0202,-.8913;-5.7679,-1.9932,-1.5883;-6.3166,-2.7258,.7414;1.3759,-2.4032,-1.0644;5.6139,.7791,.8719;1.6148,2.881,.6295;2.2195,3.1052,-1.041;2.7336,4.2222,.2552;5.409,-3.4536,-.7046;4.785,-3.6565,.9602;6.5467,-3.6077,.6649; 0.3034743 0.1012927 0.0935631 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 698 696 697 697 698 MxSgAt= 40 MxSgA2= 40. 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= 688 RedAO= T EigKep= 1.23D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 700 699 699 700 700 MxSgAt= 40 MxSgA2= 40. 1 7.40738435e-01 -2.10040278e+00 2.37132975e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 16 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011628449 0.005663006 -0.008497776 0.001213091 -0.007628525 -0.005120354 0.008696155 0.000446830 0.014236297 -0.004581491 0.016967017 -0.004458171 0.013951069 -0.012204820 0.006139994 -0.008609539 0.009159881 -0.005366991 -0.013318648 -0.002076786 -0.004832849 0.001433679 0.001120556 0.008270992 -0.001181619 -0.003721965 -0.014201064 -0.004616453 0.005094438 0.004868527 0.002569052 -0.005187556 0.003213317 0.007327695 0.006327633 0.002181501 0.000735352 -0.012429404 0.003101528 -0.000736568 0.004510106 0.001623602 0.010516473 -0.008900926 -0.003526439 -0.003738590 0.003043104 0.000482004 0.001724008 0.001942934 0.008454245 -0.000528612 -0.001060195 -0.005212778 0.004314442 -0.003247557 0.002370204 0.004751676 -0.002825898 0.002209379 -0.008434018 0.003100983 -0.003747119 0.000054235 0.001506011 -0.000024899 -0.003473947 -0.006865191 -0.000497758 0.002148425 0.009173331 -0.001012700 -0.004554246 0.001153806 -0.001905011 0.009699032 0.009667987 0.000886053 -0.000962454 -0.012341811 0.002357196 -0.002112479 0.001432954 0.000195514 -0.000286866 -0.000158224 -0.001347887 -0.001656026 0.001525851 -0.002607079 0.000864922 -0.000299960 0.001322396 0.001194743 -0.001022239 -0.000000934 0.000945871 -0.001607006 0.000548978 0.000129499 -0.000140836 0.000068549 0.000161479 -0.002445506 -0.000133100 -0.000237845 -0.001841469 0.001290343 -0.001973294 0.001088901 -0.000889172 0.000472409 0.001621486 0.001592079 0.001620426 0.001058268 -0.001261096 -0.001892592 0.000400793 -0.000769524 0.016967017 0.005384454 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2104.76450353709 -2104.76451683128 -0.000013294194 -2104.76451658705 0.000000244234 -2104.76451705215 -0.000000465106 -2104.76451706131 -0.000000009158 -2104.76451706245 -0.000000001144 -2104.76451706280 -0.000000000348 -2104.76451706314 -0.000000000337 -2104.76451706283 0.000000000311 -2104.76451706 9 2.098330326853e+03 -1.085573340009e+04 3.700385778317e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323585098 LenY= 11323073158 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) PT59170.300S Mon Sep 9 02:10:33 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S O O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.583712 0.443613 -0.186502 -0.185504 -0.371261 -0.229179 -0.218638 0.356505 -0.019473 -0.549718 -0.414604 -0.264839 -0.209358 0.585249 0.138695 -1.311230 -0.196174 -0.492331 -0.166843 -0.269322 0.349358 -0.091410 0.554253 0.433190 -0.697865 -0.273473 -0.260397 0.218384 0.182036 0.508423 0.186555 0.184856 0.406937 0.174712 0.184102 0.188254 0.185327 0.179733 0.179229 0.184998 -0.00000 -101.58098 -89.11173 -19.17848 -19.17648 -19.15315 -19.15117 -19.12681 -14.43067 -14.37752 -14.37501 -14.33286 -14.33281 -14.32753 -10.34566 -10.31116 -10.29641 -10.29446 -10.29098 -10.27069 -10.25702 -10.23774 -10.22036 -10.21904 -10.20128 -10.19966 -10.19586 -10.18384 -9.49582 -8.17126 -7.26062 -7.25060 -7.25002 -6.13427 -6.13368 -6.13274 -1.16149 -1.10321 -1.09663 -1.09304 -1.07237 -1.04746 -1.02625 -0.96227 -0.95737 -0.93760 -0.90889 -0.88466 -0.85864 -0.80964 -0.78938 -0.77903 -0.74590 -0.72789 -0.70667 -0.69673 -0.67285 -0.65802 -0.63878 -0.63464 -0.61669 -0.58931 -0.58476 -0.56995 -0.54890 -0.53763 -0.52842 -0.52132 -0.52040 -0.50386 -0.50173 -0.50005 -0.49841 -0.48929 -0.48257 -0.47811 -0.47763 -0.47424 -0.46602 -0.45525 -0.44154 -0.43575 -0.42196 -0.40569 -0.40444 -0.39985 -0.38952 -0.37785 -0.37549 -0.37035 -0.36682 -0.36481 -0.36402 -0.35247 -0.34741 -0.34379 -0.34277 -0.33791 -0.32581 -0.32196 -0.31461 -0.30680 -0.29630 -0.29320 -0.26911 -0.25112 -0.24553 -0.06082 -0.05273 -0.04222 -0.02754 -0.00660 -0.00305 0.00338 0.00871 0.01167 0.01633 0.02135 0.02573 0.02845 0.03202 0.03813 0.03945 0.04276 0.04424 0.04555 0.04917 0.05217 0.05916 0.06098 0.06303 0.06586 0.06986 0.07216 0.07328 0.08084 0.08308 0.08370 0.08556 0.08950 0.09294 0.09716 0.10425 0.10683 0.10863 0.10899 0.11051 0.11659 0.11746 0.12191 0.12430 0.12652 0.13445 0.13553 0.13889 0.14250 0.14408 0.14486 0.14956 0.15143 0.15381 0.15589 0.15955 0.16228 0.16330 0.16551 0.16902 0.17037 0.17125 0.17395 0.18175 0.18318 0.18707 0.18762 0.19205 0.19307 0.19640 0.19894 0.20385 0.20430 0.20596 0.21050 0.21103 0.21233 0.21806 0.21892 0.22025 0.22342 0.22911 0.23172 0.23193 0.23379 0.23832 0.23998 0.24527 0.24724 0.24971 0.25023 0.25260 0.25708 0.26142 0.26444 0.26661 0.26859 0.27013 0.27322 0.27665 0.27743 0.27927 0.27996 0.28352 0.28876 0.29084 0.29168 0.29520 0.29657 0.29958 0.30301 0.30394 0.30550 0.31146 0.31560 0.31779 0.32331 0.32677 0.33089 0.33226 0.33623 0.33843 0.34230 0.34357 0.34715 0.34930 0.35271 0.35501 0.35670 0.36123 0.36727 0.36898 0.37108 0.37461 0.37851 0.38209 0.38333 0.39553 0.39871 0.40330 0.40650 0.40946 0.41737 0.42668 0.42783 0.43291 0.43789 0.44336 0.44749 0.45069 0.45776 0.46052 0.46266 0.47689 0.48044 0.49058 0.49784 0.50053 0.51056 0.51281 0.52003 0.52521 0.52714 0.53263 0.53560 0.53825 0.55161 0.56069 0.56657 0.56828 0.57301 0.57742 0.58281 0.58921 0.59199 0.59834 0.60209 0.60653 0.61573 0.62334 0.63187 0.63593 0.64394 0.65071 0.65654 0.66567 0.66991 0.67633 0.67910 0.68499 0.69418 0.69655 0.70094 0.70839 0.71328 0.71952 0.72490 0.72837 0.73546 0.74131 0.74248 0.74446 0.75528 0.75809 0.76333 0.77014 0.77869 0.78451 0.79104 0.80156 0.80829 0.81244 0.81988 0.83011 0.83774 0.84154 0.84788 0.85072 0.85779 0.85818 0.87571 0.88465 0.89336 0.89511 0.90287 0.90632 0.91012 0.91523 0.92086 0.93149 0.93887 0.94223 0.94311 0.94469 0.95306 0.96315 0.96422 0.97051 0.97301 0.98012 0.98471 0.98769 0.99579 1.00016 1.00403 1.00991 1.01364 1.01794 1.02556 1.02698 1.03185 1.04674 1.05416 1.05707 1.06312 1.06655 1.07211 1.08072 1.09097 1.09319 1.10456 1.11306 1.12244 1.12868 1.13039 1.14352 1.15550 1.15964 1.16197 1.17028 1.17606 1.18325 1.19559 1.20709 1.21608 1.22410 1.22548 1.23212 1.23995 1.24109 1.25027 1.25271 1.26954 1.27058 1.28174 1.29284 1.29787 1.30610 1.31801 1.32928 1.33698 1.34103 1.35180 1.35805 1.36311 1.37764 1.39196 1.42034 1.42366 1.44245 1.44866 1.45328 1.46767 1.47729 1.50059 1.50828 1.52413 1.53271 1.53675 1.54217 1.54740 1.55051 1.55544 1.56463 1.58616 1.58961 1.59985 1.61017 1.61627 1.62081 1.63195 1.63897 1.64893 1.65833 1.66356 1.66581 1.67367 1.68170 1.68595 1.69900 1.70851 1.71089 1.71668 1.72891 1.73622 1.74107 1.75430 1.75882 1.77355 1.78004 1.79123 1.79452 1.80304 1.80704 1.81497 1.82255 1.82919 1.84086 1.87236 1.87557 1.88463 1.89212 1.90747 1.90840 1.91674 1.92639 1.93095 1.94270 1.95121 1.95687 1.98695 1.98991 1.99392 1.99856 2.00210 2.02332 2.04497 2.05187 2.05968 2.08044 2.09298 2.10913 2.11430 2.12057 2.12782 2.13631 2.14058 2.14799 2.17367 2.18527 2.19057 2.19883 2.21871 2.22636 2.24000 2.26757 2.28712 2.29040 2.29631 2.32882 2.35604 2.36973 2.38727 2.38988 2.41205 2.42773 2.42879 2.43868 2.44891 2.46676 2.47387 2.47968 2.49534 2.50888 2.51353 2.51668 2.52232 2.52951 2.53652 2.54218 2.55018 2.56263 2.56409 2.56559 2.60328 2.61674 2.65615 2.66017 2.66456 2.67750 2.70247 2.70860 2.71756 2.72307 2.73463 2.74178 2.74781 2.75162 2.76120 2.76788 2.76957 2.77379 2.78777 2.79660 2.80483 2.81377 2.82059 2.82843 2.83265 2.83537 2.83798 2.84181 2.84661 2.85212 2.85585 2.86356 2.87067 2.87781 2.88819 2.90226 2.90728 2.92433 2.93741 2.94929 2.95253 2.96252 2.97366 2.97609 2.99070 3.02345 3.02925 3.03696 3.04010 3.05130 3.05794 3.07045 3.08673 3.10762 3.11578 3.13192 3.14971 3.19802 3.21711 3.22834 3.23366 3.25110 3.30174 3.33636 3.34306 3.35325 3.37635 3.38614 3.41499 3.42684 3.44630 3.47216 3.48535 3.52695 3.54205 3.55949 3.56872 3.59260 3.60153 3.63167 3.66772 3.69015 3.70358 3.78376 3.79134 3.79268 3.80911 3.81641 3.86967 3.88503 3.89328 3.90584 3.91844 3.94158 3.95221 3.95663 3.96548 3.97501 4.01017 4.03025 4.06719 4.07294 4.08212 4.18356 4.28830 4.36553 4.38030 4.42543 4.50290 4.58930 4.68616 4.74565 4.81466 4.96081 4.99513 5.01685 5.04744 5.08233 5.08587 5.10157 5.11023 5.15772 5.18515 5.20777 5.24150 5.26706 5.31514 5.32075 5.35766 5.38962 5.75970 5.82517 5.83036 8.20266 9.84897 17.37552 17.43981 17.55884 23.62548 23.71900 23.72371 23.83451 23.88941 23.89375 23.91905 23.92597 23.93027 23.96426 23.97231 24.10184 24.11691 24.16268 25.95697 26.28565 26.80985 35.50421 35.52987 35.59708 35.68665 35.69428 35.72884 49.87340 49.91651 49.94283 49.97183 50.01517 189.31769 215.85578 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S O O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.617515 0.332768 -0.186344 -0.204652 -0.365542 -0.241702 -0.234352 0.376005 -0.013497 -0.451046 -0.408981 -0.256442 -0.204575 0.584118 0.094249 -1.258319 -0.198651 -0.503366 -0.154897 -0.279146 0.302391 -0.074660 0.531552 0.428910 -0.681303 -0.266962 -0.254193 0.222721 0.184988 0.485376 0.189493 0.188416 0.407778 0.177714 0.184351 0.190594 0.188397 0.181948 0.181547 0.187800 -0.00000 6.15778881e-01 -2.17681599e+00 4.41755071e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5652 -5.5329 1.1228 5.8586 -126.1361 -160.1484 -184.8444 9.2525 -4.1437 0.7278 30.9068 -3.1054 -27.8014 9.2525 -4.1437 0.7278 -141.6787 -38.5411 -8.5698 67.5092 -170.4066 -4.6485 31.1454 -11.3498 17.8073 -0.2441 -9753.8690 -2585.1923 -1815.8099 180.7485 43.8793 -107.8197 4.2970 34.5958 13.9605 -1824.8084 -2121.7486 -741.4038 -39.0016 -27.4965 58.2840 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2104.7645171 6.014E-9 8.397E-5 23.2532762,-3.0181071,-20.235169,-6.6759464,-2.2887143,-2.818455 C01 [X(C14H13Cl1N6O5S1)] -0.5699417 -2.2272914 -0.1649193 -0.000016077 0.000032479 -0.000026496 -0.000015876 0.000196683 -0.000040384 0.000015416 0.000028027 0.000026960 -0.000001248 -0.000067222 0.000006544 -0.000041688 0.000017126 -0.000108102 0.000143762 0.000119438 -0.000030017 -0.000023447 -0.000126917 0.000097159 -0.000075199 0.000034494 -0.000079888 0.000141952 -0.000067698 -0.000065469 0.000013893 -0.000198075 0.000063876 -0.000078788 0.000060114 0.000102451 0.000141555 0.000024656 0.000089097 0.000149563 -0.000162079 -0.000016319 0.000082801 -0.000097652 -0.000264077 0.000034921 -0.000032996 -0.000016954 -0.000084927 0.000113684 0.000272154 0.000094912 -0.000088078 0.000101378 0.000035890 -0.000037316 0.000069648 -0.000043747 0.000031050 -0.000036251 -0.000035882 0.000005148 -0.000019460 0.000099884 0.000030427 0.000155240 -0.000032266 0.000034473 -0.000033519 -0.000201369 -0.000132046 -0.000070074 -0.000131432 0.000209271 -0.000076452 0.000032990 -0.000017861 0.000011031 -0.000277600 -0.000037680 -0.000072813 -0.000068354 0.000156174 -0.000087228 -0.000027423 0.000026163 -0.000035271 -0.000009834 0.000004167 -0.000000728 -0.000038586 0.000047674 -0.000006229 0.000008397 0.000009529 -0.000008639 0.000000208 0.000003180 0.000019671 0.000040926 0.000008036 -0.000013685 0.000007985 -0.000010085 0.000001713 0.000038220 -0.000027143 0.000008837 0.000069577 0.000008492 -0.000021372 0.000026502 -0.000004449 0.000006667 0.000006315 -0.000031028 0.000021851 0.000003331 -0.000033024 0.000047088 0.000014742 -0.000029134 0.000028062 399.70499999999976 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6538,1.171,-2.3463;1.4849,1.4818,1.0292;2.2544,1.4069,2.2681;1.0874,2.7891,.5088;.9217,-1.3498,1.7545;-3.6586,2.2937,-.612;-5.5904,-1.9531,-.2915;3.4448,-.2396,-.0211;2.8233,-.3814,-2.1966;.0107,.6891,1.2316;-1.2744,-1.2691,1.1823;-2.4598,.5442,.301;-3.4273,-1.6256,.4642;2.3305,.5842,-.2032;3.713,-.7968,-1.271;1.9964,.4357,-1.5474;4.1989,-.5448,1.0845;4.7995,-1.6723,-1.4161;5.251,-1.4052,.9447;5.5624,-1.9725,-.3131;-.0468,-.6834,1.4074;-2.4408,-.7464,.6233;-3.5872,1.0045,-.2561;-4.5441,-1.1392,-.0888;-4.6898,.1912,-.4794;-2.4973,3.1326,-.3935;-5.4782,-3.3442,.0904;3.9143,-.0818,2.0142;4.9992,-2.089,-2.3942;-.8123,1.1218,.7749;5.841,-1.6428,1.8195;6.4032,-2.6486,-.4026;-1.293,-2.2641,1.3752;-5.5988,.5627,-.9281;-1.6449,2.7615,-.9632;-2.2529,3.1795,.6684;-2.7915,4.1153,-.7551;-5.3033,-3.4352,1.1629;-4.6764,-3.831,-.4658;-6.4385,-3.7825,-.1728; Gaussian 16 GINC-FRESNEDILLAS ALCAMI Optimization imazosulfuron CONF193 water EM64L-G16RevC.01 114 C1[X(C14H13ClN6O5S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.70499999999976 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6538,1.171,-2.3463;1.4849,1.4818,1.0292;2.2544,1.4069,2.2681;1.0874,2.7891,.5088;.9217,-1.3498,1.7545;-3.6586,2.2937,-.612;-5.5904,-1.9531,-.2915;3.4448,-.2396,-.0211;2.8233,-.3814,-2.1966;.0107,.6891,1.2316;-1.2744,-1.2691,1.1823;-2.4598,.5442,.301;-3.4273,-1.6256,.4642;2.3305,.5842,-.2032;3.713,-.7968,-1.271;1.9964,.4357,-1.5474;4.1989,-.5448,1.0845;4.7995,-1.6723,-1.4161;5.251,-1.4052,.9447;5.5624,-1.9725,-.3131;-.0468,-.6834,1.4074;-2.4408,-.7464,.6233;-3.5872,1.0045,-.2561;-4.5441,-1.1392,-.0888;-4.6898,.1912,-.4794;-2.4973,3.1326,-.3935;-5.4782,-3.3442,.0904;3.9143,-.0818,2.0142;4.9992,-2.089,-2.3942;-.8123,1.1218,.7749;5.841,-1.6428,1.8195;6.4032,-2.6486,-.4026;-1.293,-2.2641,1.3752;-5.5988,.5627,-.9281;-1.6449,2.7615,-.9632;-2.2529,3.1795,.6684;-2.7915,4.1153,-.7551;-5.3033,-3.4352,1.1629;-4.6764,-3.831,-.4658;-6.4385,-3.7825,-.1728; Optimization imazosulfuron CONF193 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 32 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 2 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 17 17 18 18 19 19 20 23 24 25 26 26 26 27 27 27 16 3 4 10 14 21 23 26 24 27 14 15 17 15 16 21 30 21 22 33 22 23 22 24 16 18 19 28 20 29 20 31 32 25 25 34 35 36 37 38 39 40 1.7267 1.4603 1.4621 1.6861 1.7434 1.2258 1.3393 1.4493 1.341 1.4468 1.3977 1.3945 1.3726 1.3494 1.3315 1.3849 1.036 1.3788 1.395 1.0137 1.3304 1.3391 1.331 1.3377 1.393 1.4028 1.3663 1.0769 1.3743 1.0817 1.4146 1.0816 1.0827 1.3882 1.3942 1.0797 1.0904 1.0906 1.0876 1.0905 1.0906 1.0879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 3 3 4 4 10 23 24 14 14 15 15 2 2 21 21 21 22 22 22 2 2 8 8 8 9 1 1 9 8 8 19 15 15 20 17 17 20 18 18 19 5 5 10 11 11 12 6 6 12 7 7 13 23 23 24 6 6 6 35 35 36 7 7 7 38 38 39 2 2 2 2 2 2 6 7 8 8 8 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 4 10 14 10 14 14 26 27 15 17 17 16 21 30 30 22 33 33 23 24 8 16 16 9 18 18 9 14 14 19 28 28 20 29 29 20 31 31 19 32 32 10 11 11 12 13 13 12 25 25 13 25 25 24 34 34 35 36 37 36 37 37 38 39 40 39 40 40 119.4137 109.5595 108.5269 103.0239 109.9074 105.4798 118.3197 118.8948 105.7871 132.3753 121.832 105.3054 121.1591 116.4468 115.9093 130.5931 113.7198 115.3864 116.5042 115.3435 126.726 128.3679 104.7205 111.4056 119.4092 129.1845 121.2422 125.9811 112.7649 118.7268 117.0396 124.2335 118.8956 118.4844 122.619 120.8664 118.4036 120.73 120.2571 120.0795 119.6629 122.8186 121.2484 115.929 118.1971 114.8433 126.9582 119.101 118.607 122.2921 119.5452 117.0888 123.3658 115.5325 122.2808 122.1865 110.5257 110.5622 104.8373 110.3799 110.1955 110.2143 110.6254 110.584 104.78 110.2646 110.2409 110.2257 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3 3 4 4 14 14 3 3 4 4 10 10 26 26 23 23 23 27 27 24 24 24 15 15 17 17 14 14 17 17 14 14 15 15 16 16 15 15 2 2 30 30 22 22 33 33 21 21 33 33 23 23 22 22 24 24 22 22 2 2 8 8 8 8 9 9 8 8 28 28 15 15 29 29 17 17 31 31 6 6 12 12 7 7 13 13 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 10 10 10 10 10 10 14 14 14 14 14 14 23 23 26 26 26 24 24 27 27 27 14 14 14 14 15 15 15 15 17 17 17 17 15 15 16 16 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 22 22 24 24 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 21 30 21 30 21 30 8 16 8 16 8 16 12 25 35 36 37 13 25 38 39 40 2 16 2 16 9 18 9 18 19 28 19 28 8 18 1 14 5 11 5 11 5 10 5 10 12 13 12 13 11 13 6 25 11 12 7 25 1 9 1 9 20 29 20 29 20 31 20 31 19 32 19 32 18 32 18 32 24 34 24 34 23 34 23 34 -67.4001 142.018 164.493 13.9111 49.2343 -101.3476 8.8603 -176.8619 141.1 -44.6221 -108.4742 65.8037 0.8629 -179.1378 61.2295 -61.2907 179.949 -0.2894 179.5525 61.3084 -61.1487 -179.9007 176.6004 1.2364 -2.5216 -177.8856 -0.9087 179.375 178.3278 -1.3885 179.9053 -0.0842 0.8998 -179.0896 0.1551 179.8363 -178.1299 0.6927 18.5792 -162.1338 169.3096 -11.4034 -170.4637 10.2372 2.8446 -176.4545 -4.3003 175.307 -177.5187 2.0886 178.7896 -0.7645 -179.4116 0.5892 -179.0878 0.4791 179.8164 -0.0151 2.2524 -176.5036 177.5129 -1.2431 0.889 -179.4654 -178.7703 0.8753 0.0617 -179.9382 -179.9496 0.0505 0.036 179.785 -179.5941 0.1549 -0.5266 179.7233 179.4732 -0.2768 179.8041 -0.0345 -0.1966 179.9648 -179.9405 -0.1017 -0.1051 179.7337 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00162 0.00303 0.00430 0.00453 0.00510 0.00780 0.00841 0.00995 0.01113 0.01197 0.01403 0.01456 0.01474 0.01622 0.01745 0.01871 0.01883 0.02212 0.02290 0.02327 0.02573 0.02739 0.03015 0.03318 0.03485 0.04394 0.04676 0.04712 0.05173 0.06004 0.08216 0.08254 0.08349 0.08398 0.09671 0.10119 0.10573 0.10708 0.11149 0.11412 0.11998 0.12011 0.12277 0.12431 0.12573 0.13449 0.14614 0.15735 0.17511 0.17840 0.18182 0.18396 0.18605 0.18747 0.18775 0.18815 0.19350 0.19489 0.19918 0.20575 0.20929 0.21731 0.22256 0.23189 0.23254 0.23412 0.24162 0.24613 0.24819 0.27007 0.27871 0.29057 0.30108 0.31004 0.31988 0.32419 0.33402 0.33935 0.34113 0.34476 0.34564 0.35294 0.35385 0.35543 0.35616 0.36056 0.36263 0.36464 0.36619 0.36909 0.37044 0.37702 0.39145 0.39223 0.40810 0.41102 0.42703 0.42929 0.44289 0.45306 0.45712 0.48096 0.49046 0.50608 0.51367 0.51823 0.53918 0.54731 0.56555 0.57098 0.58098 0.60135 0.77112 1.06924 Angle between quadratic step and forces= 77.68 degrees. 1 2 3 0.02834365 0.00032027 0.00000002 0.00014583 0.00000309 0.00000309 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.26294 2.75958 2.76304 3.18618 3.29457 2.31645 2.53087 2.73873 2.53408 2.73414 2.64128 2.63529 2.59392 2.55005 2.51616 2.61703 1.95766 2.60549 2.63620 1.91555 2.51413 2.53059 2.51524 2.52795 2.63248 2.65095 2.58189 2.03499 2.59703 2.04417 2.67315 2.04395 2.04593 2.62326 2.63469 2.04029 2.06047 2.06097 2.05534 2.06065 2.06086 2.05586 2.08416 1.91217 1.89415 1.79811 1.91825 1.84097 2.06507 2.07511 1.84633 2.31038 2.12637 1.83793 2.11462 2.03238 2.02300 2.27928 1.98478 2.01387 2.03338 2.01312 2.21179 2.24044 1.82772 1.94439 2.08408 2.25469 2.11608 2.19878 1.96812 2.07217 2.04273 2.16828 2.07512 2.06794 2.14011 2.10952 2.06653 2.10714 2.09888 2.09578 2.08851 2.14359 2.11618 2.02334 2.06293 2.00439 2.21584 2.07870 2.07008 2.13440 2.08646 2.04358 2.15314 2.01642 2.13420 2.13256 1.92904 1.92967 1.82976 1.92649 1.92327 1.92360 1.93078 1.93005 1.82876 1.92448 1.92407 1.92380 -1.17635 2.47868 2.87094 0.24280 0.85930 -1.76885 0.15464 -3.08682 2.46266 -0.77880 -1.89323 1.14849 0.01506 -3.12654 1.06866 -1.06972 3.14070 -0.00505 3.13378 1.07003 -1.06725 -3.13986 3.08226 0.02158 -0.04401 -3.10469 -0.01586 3.13068 3.11241 -0.02423 3.13994 -0.00147 0.01571 -3.12570 0.00271 3.13874 -3.10895 0.01209 0.32427 -2.82977 2.95501 -0.19903 -2.97515 0.17867 0.04965 -3.07971 -0.07506 3.05968 -3.09829 0.03645 3.12047 -0.01334 -3.13132 0.01028 -3.12567 0.00836 3.13839 -0.00026 0.03931 -3.08057 3.09819 -0.02170 0.01552 -3.13226 -3.12013 0.01528 0.00108 -3.14051 -3.14071 0.00088 0.00063 3.13784 -3.13451 0.00270 -0.00919 3.13676 3.13240 -0.00483 3.13817 -0.00060 -0.00343 3.14098 -3.14055 -0.00177 -0.00183 3.13694 0.00004 0.00004 -0.00007 0.00015 0.00014 -0.00007 0.00008 -0.00015 0.00008 -0.00008 -0.00000 -0.00002 0.00006 -0.00001 0.00019 -0.00006 0.00005 0.00012 0.00011 -0.00001 0.00004 0.00020 0.00010 0.00019 -0.00018 0.00000 -0.00005 -0.00001 -0.00005 -0.00000 -0.00003 -0.00001 -0.00000 -0.00006 -0.00009 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00009 -0.00002 -0.00000 -0.00004 0.00017 0.00007 0.00012 0.00004 -0.00002 -0.00002 -0.00001 0.00004 -0.00002 -0.00000 0.00029 -0.00017 -0.00012 -0.00007 0.00001 -0.00002 -0.00001 0.00003 -0.00005 0.00000 0.00004 0.00002 0.00000 -0.00002 -0.00001 -0.00004 0.00005 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00006 -0.00010 0.00015 0.00013 -0.00011 -0.00002 0.00000 -0.00007 0.00007 0.00004 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00007 0.00005 -0.00007 -0.00000 -0.00003 0.00003 0.00005 0.00004 -0.00005 -0.00003 -0.00003 0.00001 -0.00004 0.00005 0.00000 0.00003 -0.00002 0.00005 0.00006 0.00003 0.00003 0.00009 0.00009 0.00003 0.00003 -0.00002 0.00004 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 0.00002 -0.00006 -0.00004 -0.00001 0.00001 0.00008 0.00006 0.00004 0.00002 0.00001 0.00000 0.00006 0.00005 -0.00001 -0.00000 0.00003 0.00004 -0.00003 -0.00004 0.00005 0.00005 0.00003 -0.00002 0.00003 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00004 -0.00042 0.00136 0.00031 -0.00013 0.00020 -0.00073 0.00012 -0.00055 0.00005 -0.00030 0.00023 -0.00002 0.00059 -0.00027 0.00040 0.00032 0.00017 -0.00002 0.00013 0.00032 0.00017 0.00044 -0.00014 0.00009 -0.00021 -0.00011 -0.00014 -0.00001 0.00005 -0.00002 -0.00001 -0.00015 -0.00020 -0.00003 0.00007 0.00010 -0.00004 0.00012 0.00002 -0.00001 0.00086 -0.00159 0.00031 0.00021 -0.00185 0.00230 0.00052 0.00039 0.00017 -0.00033 0.00014 0.00021 -0.00059 -0.00256 -0.00127 -0.00043 -0.00057 -0.00010 -0.00031 -0.00019 -0.00134 0.00126 0.00015 -0.00014 -0.00003 0.00017 -0.00089 0.00130 -0.00041 -0.00016 -0.00015 0.00031 -0.00007 -0.00009 0.00016 0.00004 0.00013 -0.00016 0.00007 0.00016 -0.00023 0.00030 0.00001 -0.00031 -0.00019 -0.00002 0.00021 -0.00010 -0.00010 0.00020 -0.00004 0.00001 0.00004 0.00004 -0.00002 -0.00002 0.00082 0.00032 0.00038 -0.00129 -0.00004 -0.00009 0.00013 0.00048 0.00037 -0.00052 -0.00026 -0.00015 -0.00244 0.00722 -0.00270 0.00697 -0.00163 0.00804 0.02801 0.02916 0.02794 0.02909 0.02851 0.02967 -0.00709 -0.00765 0.00277 0.00362 0.00335 0.00091 0.00129 0.00062 0.00086 0.00059 0.00167 0.00066 0.00332 0.00231 0.00013 0.00081 -0.00131 -0.00063 -0.00111 -0.00139 0.00075 0.00047 -0.00089 -0.00166 0.00149 0.00135 0.00334 0.00312 -0.00664 -0.00686 0.01187 0.01208 -0.00040 -0.00019 -0.00691 -0.00659 0.00555 0.00587 0.00055 0.00019 -0.00015 0.00044 -0.00179 -0.00144 0.00256 0.00214 -0.00232 -0.00215 -0.00146 -0.00128 0.00024 -0.00006 0.00106 0.00076 -0.00050 -0.00034 -0.00020 -0.00004 -0.00001 -0.00017 0.00031 0.00014 0.00014 0.00030 -0.00002 0.00014 0.00081 -0.00073 0.00022 -0.00132 -0.00201 -0.00047 -0.00160 -0.00006 0.00021 0.00004 -0.00042 0.00136 0.00031 -0.00013 0.00020 -0.00073 0.00012 -0.00055 0.00005 -0.00030 0.00023 -0.00002 0.00059 -0.00027 0.00040 0.00032 0.00017 -0.00002 0.00013 0.00032 0.00017 0.00044 -0.00014 0.00009 -0.00021 -0.00011 -0.00014 -0.00001 0.00005 -0.00002 -0.00001 -0.00015 -0.00020 -0.00003 0.00007 0.00010 -0.00004 0.00012 0.00002 -0.00001 0.00086 -0.00159 0.00031 0.00021 -0.00185 0.00230 0.00052 0.00039 0.00017 -0.00034 0.00014 0.00021 -0.00061 -0.00257 -0.00128 -0.00045 -0.00059 -0.00012 -0.00031 -0.00019 -0.00134 0.00126 0.00015 -0.00014 -0.00003 0.00017 -0.00089 0.00130 -0.00041 -0.00016 -0.00015 0.00031 -0.00007 -0.00009 0.00016 0.00004 0.00013 -0.00016 0.00007 0.00016 -0.00023 0.00030 0.00001 -0.00031 -0.00019 -0.00002 0.00021 -0.00010 -0.00010 0.00020 -0.00004 0.00001 0.00004 0.00004 -0.00002 -0.00002 0.00082 0.00032 0.00038 -0.00129 -0.00004 -0.00009 0.00013 0.00048 0.00037 -0.00052 -0.00026 -0.00015 -0.00244 0.00722 -0.00270 0.00697 -0.00163 0.00804 0.02801 0.02916 0.02794 0.02909 0.02851 0.02966 -0.00709 -0.00765 0.00277 0.00362 0.00335 0.00091 0.00129 0.00062 0.00086 0.00059 0.00167 0.00066 0.00332 0.00231 0.00013 0.00081 -0.00131 -0.00063 -0.00111 -0.00139 0.00075 0.00048 -0.00089 -0.00166 0.00149 0.00135 0.00334 0.00312 -0.00664 -0.00686 0.01187 0.01208 -0.00040 -0.00019 -0.00691 -0.00659 0.00555 0.00587 0.00055 0.00019 -0.00015 0.00044 -0.00179 -0.00144 0.00256 0.00214 -0.00232 -0.00215 -0.00146 -0.00128 0.00024 -0.00006 0.00106 0.00076 -0.00050 -0.00034 -0.00020 -0.00004 -0.00001 -0.00017 0.00031 0.00014 0.00014 0.00030 -0.00002 0.00014 0.00081 -0.00073 0.00022 -0.00132 -0.00201 -0.00047 -0.00160 -0.00006 3.26315 2.75962 2.76262 3.18754 3.29488 2.31632 2.53107 2.73800 2.53419 2.73359 2.64133 2.63499 2.59415 2.55004 2.51675 2.61676 1.95806 2.60581 2.63636 1.91553 2.51426 2.53090 2.51541 2.52839 2.63234 2.65104 2.58167 2.03489 2.59689 2.04416 2.67321 2.04394 2.04592 2.62311 2.63449 2.04026 2.06053 2.06107 2.05530 2.06077 2.06088 2.05585 2.08502 1.91058 1.89446 1.79832 1.91640 1.84327 2.06559 2.07549 1.84650 2.31005 2.12651 1.83813 2.11402 2.02981 2.02172 2.27883 1.98420 2.01375 2.03307 2.01294 2.21045 2.24170 1.82787 1.94425 2.08405 2.25487 2.11518 2.20008 1.96771 2.07201 2.04258 2.16859 2.07505 2.06785 2.14027 2.10955 2.06666 2.10697 2.09895 2.09595 2.08828 2.14389 2.11619 2.02304 2.06274 2.00437 2.21605 2.07860 2.06998 2.13460 2.08641 2.04359 2.15318 2.01646 2.13418 2.13254 1.92986 1.93000 1.83014 1.92520 1.92323 1.92351 1.93091 1.93054 1.82912 1.92396 1.92381 1.92365 -1.17880 2.48590 2.86825 0.24976 0.85767 -1.76081 0.18265 -3.05766 2.49060 -0.74971 -1.86472 1.17816 0.00797 -3.13420 1.07143 -1.06610 -3.13913 -0.00415 3.13508 1.07065 -1.06638 -3.13927 3.08393 0.02224 -0.04069 -3.10238 -0.01573 3.13149 3.11110 -0.02486 3.13883 -0.00286 0.01646 -3.12523 0.00181 3.13708 -3.10746 0.01344 0.32761 -2.82665 2.94837 -0.20588 -2.96328 0.19075 0.04925 -3.07990 -0.08196 3.05310 -3.09273 0.04233 3.12102 -0.01316 -3.13147 0.01073 -3.12747 0.00692 3.14095 0.00188 0.03699 -3.08271 3.09673 -0.02298 0.01576 -3.13232 -3.11907 0.01604 0.00058 -3.14086 -3.14091 0.00084 0.00062 3.13767 -3.13420 0.00284 -0.00905 3.13706 3.13238 -0.00469 3.13898 -0.00133 -0.00321 3.13966 3.14063 -0.00224 -0.00344 3.13688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000287 0.000059 0.138413 0.028447 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.806429e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 715 A 688 A 688 1107 715 106 106 2952.2910385684 40 40 40 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 -0.0485832339 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.490204 0.000000 4.889805 1.460309 0.000000 3.310186 1.462140 2.523406 0.000000 4.821108 2.976768 3.104681 4.325453 0.000000 4.781741 5.459776 6.636692 4.901706 6.313090 0.000000 7.278192 7.975145 8.909649 8.229331 6.852559 4.676509 0.000000 3.896940 2.812012 3.060754 3.874353 3.278918 7.564748 9.200195 0.000000 2.671913 3.958376 4.843052 4.514857 4.490583 7.189037 8.768663 2.267003 0.000000 3.667071 1.686054 2.573689 2.468148 2.293607 4.408784 6.377535 3.771624 4.561775 0.000000 4.703571 3.899383 4.559912 4.743532 2.270925 4.647319 4.611632 4.977897 5.384864 2.342793 0.000000 4.134625 4.119474 5.180473 4.202992 4.139396 2.308990 4.048266 5.965064 5.916533 2.643888 2.338800 0.000000 5.689939 5.840011 6.688246 6.314624 4.544849 4.070904 2.314497 7.027303 6.906394 4.215078 2.297357 2.381370 0.000000 2.783583 1.743413 2.605749 2.629315 3.091577 6.241692 8.317797 1.397707 2.269123 2.729717 4.283708 4.816868 6.203331 0.000000 3.793091 3.930332 4.416898 4.787453 4.153437 8.020395 9.426008 1.394535 1.349431 4.709428 5.578243 6.509442 7.394775 2.226858 0.000000 1.726673 2.827551 3.945629 3.254595 3.904560 6.025443 8.052450 2.209906 1.331495 3.424958 4.588675 4.825482 6.140990 1.393047 2.131292 0.000000 5.223226 3.387553 2.998447 4.596412 3.440455 8.524995 9.985301 1.372642 3.561575 4.368674 5.521918 6.792453 7.727387 2.534537 2.418282 3.569249 0.000000 5.112382 5.187887 5.434331 6.114564 5.019397 9.376323 10.454348 2.415341 2.486152 5.959853 6.618725 7.781924 8.439140 3.557949 1.402821 3.509745 2.808059 0.000000 6.213023 4.746016 4.317191 5.925930 4.404653 9.771680 10.925316 2.356613 4.099981 5.650579 6.531133 7.979330 8.694391 3.715482 2.764936 4.493560 1.366275 2.418431 0.000000 6.173278 5.509920 5.387496 6.585786 5.118429 10.164445 11.152750 2.751763 3.685319 6.347569 7.033692 8.430017 9.029908 4.122364 2.391597 4.476501 2.418845 1.374289 1.414572 0.000000 4.244944 2.678984 3.225730 3.761863 1.225815 5.097675 5.935491 3.798482 4.617052 1.384874 1.378765 2.924664 3.633992 3.138801 4.617643 3.762626 4.260155 5.695307 5.366636 6.007003 0.000000 4.698023 4.532217 5.420978 4.996110 3.598638 3.500197 3.494691 5.942405 5.982939 2.905245 1.395014 1.330420 1.331008 5.021818 6.438962 5.079118 6.658715 7.578806 7.726573 8.150468 2.519940 0.000000 4.730993 5.254151 6.376335 5.061767 5.469519 1.339278 3.572375 7.145044 6.839611 3.906052 3.547858 1.339128 2.731640 5.932784 7.587336 5.759054 8.051097 8.879598 9.239105 9.621823 4.260356 2.270113 0.000000 6.119767 6.668516 7.632672 6.892219 5.772157 3.583625 1.340976 8.039698 7.700376 5.082556 3.510480 2.707459 1.337735 7.088254 8.348369 6.883706 8.841389 9.452487 9.853037 10.143244 4.761581 2.255086 2.353568 0.000000 5.744447 6.486020 7.566264 6.411020 6.233314 2.345421 2.333409 8.158849 7.728037 5.026890 4.069215 2.388830 2.405187 7.036650 8.497628 6.775276 9.055144 9.715782 10.168311 10.479271 5.087480 2.674539 1.388171 1.394219 0.000000 4.194124 4.539543 5.713222 3.712446 6.032896 1.449273 5.953389 6.842440 6.626327 3.860257 4.832610 2.680234 4.923558 5.462399 7.401256 5.366371 7.781159 8.796365 9.078426 9.540775 4.879551 4.010519 2.394916 4.746683 3.669636 0.000000 7.995373 8.523899 9.333197 8.994408 6.906971 5.965692 1.446844 9.448344 9.106239 6.906352 4.813505 4.926961 2.701713 8.746103 9.634393 8.534565 10.122810 10.521263 10.936390 11.132771 6.189923 4.032156 4.754713 2.401370 3.666810 7.146277 0.000000 5.586984 3.052338 2.244053 4.301088 3.260464 8.359969 9.957735 2.094699 4.360172 4.055246 5.387457 6.629902 7.660653 2.805188 3.368143 4.078172 1.076872 3.883341 2.163741 3.421585 4.052158 6.539359 7.912412 8.779830 8.962278 7.565568 10.127352 0.000000 5.432542 6.067968 6.441399 6.893775 5.863796 9.866200 10.797165 3.386438 2.772991 6.763871 7.267894 8.356663 8.910205 4.366746 2.141371 4.013476 3.889277 1.081729 3.417510 2.159056 6.472205 8.140085 9.373736 9.863665 10.136160 9.352295 10.840905 4.963841 0.000000 3.448721 2.339185 3.422868 2.541597 3.174205 3.376105 5.781170 4.539857 4.930239 1.035951 2.469039 1.808920 3.805660 3.335117 5.324074 3.708453 5.290160 6.640805 6.571008 7.169041 2.060295 2.482962 2.962485 4.447949 4.180143 2.871847 6.494912 5.032464 7.357055 0.000000 7.223499 5.418767 4.729201 6.629933 4.928417 10.566522 11.628789 3.331472 5.179504 6.306850 7.153684 8.717327 9.366946 4.623319 3.846485 5.517051 2.107724 3.399274 1.081614 2.175905 5.979642 8.415599 10.010345 10.571004 10.933705 9.860493 11.576237 2.487341 4.320084 7.280211 0.000000 7.170989 6.580233 6.386836 7.658708 6.032139 11.212062 12.014232 3.834177 4.601570 7.394294 7.959978 9.446758 9.921579 5.203648 3.379384 5.499418 3.390659 2.133607 2.165417 1.082659 6.981419 9.104215 10.638338 11.055349 11.450959 10.613259 11.911985 4.315552 2.500159 8.225966 2.503101 0.000000 5.425808 4.676362 5.182435 5.652581 2.425879 5.506227 4.619721 5.338065 5.765941 3.231363 1.013667 3.225205 2.406894 4.871747 5.849398 5.162374 5.762059 6.727583 6.614089 7.066195 2.013188 2.045991 4.313734 3.738786 4.583267 5.805465 4.509245 5.682130 7.336927 3.472154 7.174768 7.908213 0.000000 6.440248 7.406468 8.520682 7.192188 7.305609 2.619274 2.595143 9.124354 8.569293 6.012234 5.148772 3.371165 3.382649 7.962411 9.416835 7.621458 10.063424 10.647023 11.184724 11.462004 6.150829 3.754194 2.166476 2.170998 1.079676 4.063272 4.039235 9.978584 11.022679 5.111093 11.970116 12.435340 5.642355 0.000000 3.118754 3.924724 5.242249 3.103720 5.556694 2.096996 6.184355 5.983265 5.600360 3.442848 4.581151 2.679319 4.945862 4.595853 6.439255 4.360007 7.019594 7.835441 8.279776 8.647430 4.476732 3.931457 2.712846 4.938203 4.013940 1.090352 7.285894 6.917675 8.349810 2.530383 9.120347 9.713686 5.554199 4.524367 0.000000 4.644510 4.121201 5.100761 3.366916 5.636760 2.097648 6.197099 6.680577 6.830561 3.412232 4.583905 2.668829 4.950773 5.338822 7.427339 5.522233 7.461212 8.810345 8.797983 9.411984 4.509465 3.930710 2.713938 4.947140 4.023109 1.090616 7.300348 7.105092 9.472601 2.514135 9.491687 10.490130 5.572638 4.537795 1.790682 0.000000 4.803184 5.329859 6.475882 4.289831 7.067802 2.022535 6.698828 7.641697 7.336486 4.851615 5.920073 3.738716 5.903275 6.245623 8.167249 6.090234 8.600363 9.568505 9.901850 10.346181 5.936095 5.065511 3.249446 5.578989 4.367772 1.087641 7.973500 8.381695 10.093299 3.901154 10.691359 11.420033 6.890613 4.531209 1.786237 1.786658 0.000000 8.307686 8.382956 9.043532 8.944823 6.591613 6.218885 2.096177 9.388403 9.308735 6.726979 4.574217 4.966265 2.698478 8.734743 9.704543 8.695592 9.932337 10.574752 10.749872 11.062530 5.938271 3.964119 4.966822 2.722957 4.027945 7.309711 1.090451 9.845456 10.982067 6.409749 11.306560 11.836849 4.183145 4.521317 7.503539 7.300896 8.185161 0.000000 7.547676 8.271803 9.107442 8.831571 6.513446 6.210395 2.095752 8.890983 8.434492 6.729128 4.566468 4.964266 2.699764 8.286091 8.957501 7.993733 9.590255 9.765041 10.316291 10.407155 5.903373 3.962151 4.961134 2.721309 4.022309 7.297009 1.090561 9.695686 10.018499 6.403160 10.982984 11.142680 4.158307 4.513249 7.273187 7.503807 8.171912 1.789465 0.000000 8.919753 9.588465 10.414160 10.014481 7.987850 6.696311 2.019907 10.500233 10.071940 7.972435 5.900931 5.897068 3.758331 9.796135 10.638317 9.530432 11.190073 11.501826 11.980971 12.137386 7.277098 5.082655 5.572506 3.253135 4.352339 7.962500 1.087917 11.209749 11.773848 7.523573 12.622747 12.893719 5.583729 4.489577 8.150344 8.166798 8.718647 1.787037 1.786964 0.000000 C14H13ClN6O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.70499999999976 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6549,1.427,2.1983;-1.4808,1.297,-1.1903;-2.2443,1.052,-2.4108;-1.1125,2.6671,-.8366;-.8561,-1.5903,-1.5565;3.639,2.4157,.3409;5.6601,-1.7961,.5539;-3.4079,-.3211,.0649;-2.791,-.1775,2.2416;.0104,.5167,-1.2912;1.3359,-1.3926,-.9971;2.4801,.5412,-.3478;3.4934,-1.6111,-.2384;-2.3116,.5424,.1437;-3.6687,-.7238,1.3743;-1.9791,.5696,1.4962;-4.1516,-.7776,-.9947;-4.7371,-1.5971,1.6266;-5.186,-1.636,-.7495;-5.4897,-2.0485,.569;.0971,-.8655,-1.2944;2.4892,-.7797,-.5067;3.5957,1.0911,.1485;4.5978,-1.0361,.2505;4.7143,.3354,.4723;2.4612,3.1962,.0186;5.5784,-3.2259,.3483;-3.8736,-.4282,-1.9746;-4.9314,-1.8928,2.6488;.8226,1.0202,-.8913;-5.7679,-1.9932,-1.5883;-6.3166,-2.7258,.7414;1.3759,-2.4032,-1.0644;5.6139,.7791,.8719;1.6148,2.881,.6295;2.2195,3.1052,-1.041;2.7336,4.2222,.2552;5.409,-3.4536,-.7046;4.785,-3.6565,.9602;6.5467,-3.6077,.6649; 0.3034743 0.1012927 0.0935631 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= 688 RedAO= T EigKep= 1.23D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 700 699 699 700 700 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2104.76451706283 -2104.76451706310 -0.000000000263 -2104.76451706 2 2.098330325888e+03 -1.085573340224e+04 3.700385781434e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323585098 LenY= 11323073158 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12446 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 6.17D-14 1.00D-09 XBig12= 3.36D+02 7.72D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 6.17D-14 1.00D-09 XBig12= 5.97D+01 1.24D+00. 120 vectors produced by pass 2 Test12= 6.17D-14 1.00D-09 XBig12= 5.09D-01 6.81D-02. 120 vectors produced by pass 3 Test12= 6.17D-14 1.00D-09 XBig12= 2.71D-03 3.67D-03. 120 vectors produced by pass 4 Test12= 6.17D-14 1.00D-09 XBig12= 9.42D-06 2.91D-04. 114 vectors produced by pass 5 Test12= 6.17D-14 1.00D-09 XBig12= 2.15D-08 1.20D-05. 65 vectors produced by pass 6 Test12= 6.17D-14 1.00D-09 XBig12= 3.67D-11 5.77D-07. 6 vectors produced by pass 7 Test12= 6.17D-14 1.00D-09 XBig12= 6.21D-14 3.07D-08. 2 vectors produced by pass 8 Test12= 6.17D-14 1.00D-09 XBig12= 9.70D-17 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 787 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 381.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 446.653 64.203 378.750 48.233 7.987 320.097 450.675 75.650 405.310 55.980 10.282 358.597 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT49018.600S Mon Sep 9 03:53:00 2024 -101.58098 -89.11173 -19.17848 -19.17648 -19.15315 -19.15117 -19.12681 -14.43067 -14.37752 -14.37501 -14.33286 -14.33281 -14.32753 -10.34566 -10.31116 -10.29641 -10.29446 -10.29098 -10.27069 -10.25702 -10.23774 -10.22036 -10.21904 -10.20128 -10.19966 -10.19586 -10.18384 -9.49582 -8.17126 -7.26062 -7.25060 -7.25002 -6.13427 -6.13368 -6.13274 -1.16149 -1.10321 -1.09663 -1.09304 -1.07237 -1.04746 -1.02625 -0.96227 -0.95737 -0.93760 -0.90889 -0.88466 -0.85864 -0.80964 -0.78938 -0.77903 -0.74590 -0.72789 -0.70667 -0.69673 -0.67285 -0.65802 -0.63878 -0.63464 -0.61669 -0.58931 -0.58476 -0.56995 -0.54890 -0.53763 -0.52842 -0.52132 -0.52040 -0.50386 -0.50173 -0.50005 -0.49841 -0.48929 -0.48257 -0.47811 -0.47763 -0.47424 -0.46602 -0.45525 -0.44154 -0.43575 -0.42196 -0.40569 -0.40444 -0.39985 -0.38952 -0.37785 -0.37549 -0.37035 -0.36682 -0.36481 -0.36402 -0.35247 -0.34741 -0.34379 -0.34277 -0.33791 -0.32581 -0.32196 -0.31461 -0.30680 -0.29630 -0.29320 -0.26911 -0.25112 -0.24553 -0.06082 -0.05273 -0.04222 -0.02754 -0.00660 -0.00305 0.00338 0.00871 0.01167 0.01633 0.02135 0.02573 0.02845 0.03202 0.03813 0.03945 0.04276 0.04424 0.04555 0.04917 0.05217 0.05916 0.06098 0.06303 0.06586 0.06986 0.07216 0.07328 0.08084 0.08308 0.08370 0.08556 0.08950 0.09294 0.09716 0.10425 0.10683 0.10863 0.10899 0.11051 0.11659 0.11746 0.12191 0.12430 0.12652 0.13445 0.13553 0.13889 0.14250 0.14408 0.14486 0.14956 0.15143 0.15381 0.15589 0.15955 0.16228 0.16330 0.16551 0.16902 0.17037 0.17125 0.17395 0.18175 0.18318 0.18707 0.18762 0.19205 0.19307 0.19640 0.19894 0.20385 0.20430 0.20596 0.21050 0.21103 0.21233 0.21806 0.21892 0.22025 0.22342 0.22911 0.23172 0.23193 0.23379 0.23832 0.23998 0.24527 0.24724 0.24971 0.25023 0.25260 0.25708 0.26142 0.26444 0.26661 0.26859 0.27013 0.27322 0.27665 0.27743 0.27927 0.27996 0.28352 0.28876 0.29084 0.29168 0.29520 0.29657 0.29958 0.30301 0.30394 0.30550 0.31146 0.31560 0.31779 0.32331 0.32677 0.33089 0.33226 0.33623 0.33843 0.34230 0.34357 0.34715 0.34930 0.35271 0.35501 0.35670 0.36123 0.36727 0.36898 0.37108 0.37461 0.37851 0.38209 0.38333 0.39553 0.39871 0.40330 0.40650 0.40946 0.41737 0.42668 0.42783 0.43291 0.43789 0.44336 0.44749 0.45069 0.45776 0.46052 0.46266 0.47689 0.48044 0.49058 0.49784 0.50053 0.51056 0.51281 0.52003 0.52521 0.52714 0.53263 0.53560 0.53825 0.55161 0.56069 0.56657 0.56828 0.57301 0.57742 0.58281 0.58921 0.59199 0.59834 0.60209 0.60653 0.61573 0.62334 0.63187 0.63593 0.64394 0.65071 0.65654 0.66567 0.66991 0.67633 0.67910 0.68499 0.69418 0.69655 0.70094 0.70839 0.71328 0.71952 0.72490 0.72837 0.73546 0.74131 0.74248 0.74446 0.75528 0.75809 0.76333 0.77014 0.77869 0.78451 0.79104 0.80156 0.80829 0.81244 0.81988 0.83011 0.83774 0.84154 0.84788 0.85072 0.85779 0.85818 0.87571 0.88465 0.89336 0.89511 0.90287 0.90632 0.91012 0.91523 0.92086 0.93149 0.93887 0.94223 0.94311 0.94469 0.95306 0.96315 0.96422 0.97051 0.97301 0.98012 0.98471 0.98769 0.99579 1.00016 1.00403 1.00991 1.01364 1.01794 1.02556 1.02698 1.03185 1.04674 1.05416 1.05707 1.06312 1.06655 1.07211 1.08072 1.09097 1.09319 1.10456 1.11306 1.12244 1.12868 1.13039 1.14352 1.15550 1.15964 1.16197 1.17028 1.17606 1.18325 1.19559 1.20709 1.21608 1.22410 1.22548 1.23212 1.23995 1.24109 1.25027 1.25271 1.26954 1.27058 1.28174 1.29284 1.29787 1.30610 1.31801 1.32928 1.33698 1.34103 1.35180 1.35805 1.36311 1.37764 1.39196 1.42034 1.42366 1.44245 1.44866 1.45328 1.46767 1.47729 1.50059 1.50828 1.52413 1.53271 1.53675 1.54217 1.54740 1.55051 1.55544 1.56463 1.58616 1.58961 1.59985 1.61017 1.61627 1.62081 1.63195 1.63897 1.64893 1.65833 1.66356 1.66581 1.67367 1.68170 1.68595 1.69900 1.70851 1.71089 1.71668 1.72891 1.73622 1.74107 1.75430 1.75882 1.77355 1.78004 1.79123 1.79452 1.80304 1.80704 1.81497 1.82255 1.82919 1.84086 1.87236 1.87557 1.88463 1.89212 1.90747 1.90840 1.91674 1.92639 1.93095 1.94270 1.95121 1.95687 1.98695 1.98991 1.99392 1.99856 2.00210 2.02332 2.04497 2.05187 2.05968 2.08044 2.09298 2.10913 2.11430 2.12057 2.12782 2.13631 2.14058 2.14799 2.17367 2.18527 2.19057 2.19883 2.21871 2.22636 2.24000 2.26757 2.28712 2.29040 2.29631 2.32882 2.35604 2.36973 2.38727 2.38988 2.41205 2.42773 2.42879 2.43868 2.44891 2.46676 2.47387 2.47968 2.49534 2.50888 2.51353 2.51668 2.52232 2.52951 2.53652 2.54218 2.55018 2.56263 2.56409 2.56559 2.60328 2.61674 2.65615 2.66017 2.66456 2.67750 2.70247 2.70860 2.71756 2.72307 2.73463 2.74178 2.74781 2.75162 2.76120 2.76788 2.76957 2.77379 2.78777 2.79660 2.80483 2.81377 2.82059 2.82843 2.83265 2.83537 2.83798 2.84181 2.84661 2.85212 2.85585 2.86356 2.87067 2.87781 2.88819 2.90226 2.90728 2.92433 2.93741 2.94929 2.95253 2.96252 2.97366 2.97609 2.99070 3.02345 3.02925 3.03696 3.04010 3.05130 3.05794 3.07045 3.08673 3.10762 3.11578 3.13192 3.14971 3.19802 3.21711 3.22834 3.23366 3.25110 3.30174 3.33636 3.34306 3.35325 3.37635 3.38614 3.41499 3.42684 3.44630 3.47216 3.48535 3.52695 3.54205 3.55949 3.56872 3.59260 3.60153 3.63167 3.66772 3.69015 3.70358 3.78376 3.79134 3.79268 3.80911 3.81641 3.86967 3.88503 3.89328 3.90584 3.91844 3.94158 3.95221 3.95663 3.96548 3.97501 4.01017 4.03025 4.06719 4.07294 4.08212 4.18356 4.28830 4.36553 4.38030 4.42543 4.50290 4.58930 4.68616 4.74565 4.81466 4.96081 4.99513 5.01685 5.04744 5.08233 5.08587 5.10157 5.11023 5.15772 5.18515 5.20777 5.24150 5.26706 5.31514 5.32075 5.35766 5.38962 5.75970 5.82517 5.83036 8.20266 9.84897 17.37552 17.43981 17.55884 23.62548 23.71900 23.72371 23.83451 23.88941 23.89375 23.91905 23.92597 23.93027 23.96426 23.97231 24.10184 24.11691 24.16268 25.95697 26.28565 26.80985 35.50421 35.52987 35.59708 35.68665 35.69428 35.72884 49.87340 49.91651 49.94283 49.97183 50.01517 189.31769 215.85578 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S O O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.617515 0.332768 -0.186344 -0.204652 -0.365542 -0.241702 -0.234352 0.376005 -0.013497 -0.451046 -0.408981 -0.256442 -0.204575 0.584118 0.094249 -1.258319 -0.198651 -0.503366 -0.154897 -0.279146 0.302391 -0.074660 0.531552 0.428910 -0.681303 -0.266962 -0.254193 0.222721 0.184987 0.485376 0.189493 0.188416 0.407778 0.177714 0.184351 0.190594 0.188397 0.181948 0.181547 0.187800 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl S O O O O O N N N N N N C C C C C C C C C C C C C C 0.617515 0.332768 -0.186344 -0.204652 -0.365542 -0.241702 -0.234352 0.376005 -0.013497 0.034330 -0.001203 -0.256442 -0.204575 0.584118 0.094249 -1.258319 0.024070 -0.318379 0.034595 -0.090730 0.302391 -0.074660 0.531552 0.428910 -0.503589 0.296381 0.297102 0.00000 6.15778599e-01 -2.17681626e+00 4.41755205e-01 4.46653068e+02 6.42032016e+01 3.78749569e+02 4.82328234e+01 7.98710438e+00 3.20097006e+02 -9.4351 -1.5435 -0.0018 0.0010 0.0010 8.0470 13.6809 19.7885 37.2507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4790 19.4635 37.0302 50.0601 67.7582 84.7000 89.2807 99.3710 127.6924 129.8928 147.5764 156.2040 172.0695 185.0478 200.9279 209.7088 214.7904 222.5415 233.6842 254.3958 266.1722 269.5308 295.4785 329.5817 339.4264 342.5503 358.1590 375.8658 406.3715 427.6837 433.0105 485.7735 516.7946 554.5875 569.7075 574.0447 580.3994 612.5694 627.1686 640.8313 663.1778 671.5131 689.9233 697.0004 701.8526 731.6756 749.7276 752.6545 768.7294 776.8879 790.0352 825.1133 849.9198 862.3342 874.0987 919.1911 933.7564 965.9895 985.6320 1004.3846 1009.6481 1016.0091 1031.8567 1053.0160 1075.4687 1092.9181 1111.8964 1152.7332 1166.1856 1169.5376 1171.8291 1176.5554 1204.7232 1215.6681 1244.9899 1270.0213 1276.1631 1284.1693 1323.2479 1327.1099 1353.6335 1363.2290 1364.4247 1369.5926 1434.8325 1450.5565 1469.4939 1472.9979 1474.6089 1474.8341 1478.8126 1479.2549 1485.0112 1498.4070 1515.9378 1523.3127 1570.5463 1584.5129 1622.0071 1674.4203 1680.2050 3053.4518 3055.5104 3134.8405 3138.3883 3160.7248 3163.9257 3184.3518 3200.1159 3216.5122 3221.6145 3235.4556 3274.9285 3578.2133 8.4233 7.4840 7.1011 7.0122 7.2272 3.7279 5.1580 8.8849 5.4271 4.1042 8.4441 6.9124 5.2802 1.4823 3.1796 3.1026 5.5636 3.1156 6.9753 3.3060 2.1632 11.2795 7.0024 5.9367 8.6225 7.4262 7.9588 6.8475 13.2963 9.6043 3.2259 10.7797 7.1078 10.2605 2.5080 1.3199 9.9489 6.8578 5.9388 7.5933 7.8616 9.3282 3.2210 5.5817 9.4750 1.6780 2.1495 7.6476 2.0883 4.1242 3.0705 2.4207 6.2779 1.3969 3.3467 6.3440 8.1109 1.3282 7.3272 1.3014 8.1078 7.8843 3.3982 3.7403 2.4495 8.8390 3.3231 1.4016 1.2664 1.2691 2.2768 1.3020 1.5802 1.5653 3.6759 6.1580 5.5736 2.6490 5.4667 8.4335 2.4338 3.9471 3.9993 2.3459 2.5807 7.1601 1.5612 1.4184 1.0441 2.3109 1.0643 1.0715 1.1621 1.7999 2.1071 4.1395 5.6101 9.9106 6.3445 6.3573 6.5196 1.0294 1.0294 1.1089 1.1088 1.1068 1.1059 1.0821 1.0898 1.0926 1.0975 1.0950 1.0958 1.0781 0.0008 0.0017 0.0057 0.0104 0.0195 0.0158 0.0242 0.0517 0.0521 0.0408 0.1084 0.0994 0.0921 0.0299 0.0756 0.0804 0.1512 0.0909 0.2244 0.1261 0.0903 0.4828 0.3602 0.3799 0.5853 0.5134 0.6015 0.5700 1.2937 1.0351 0.3564 1.4987 1.1185 1.8593 0.4796 0.2563 1.9746 1.5162 1.3763 1.8373 2.0372 2.4783 0.9033 1.5977 2.7499 0.5293 0.7118 2.5525 0.7271 1.4666 1.1292 0.9710 2.6719 0.6120 1.5066 3.1581 4.1667 0.7302 4.1939 0.7735 4.8696 4.7952 2.1318 2.4436 1.6693 6.2205 2.4206 1.0973 1.0148 1.0227 1.8421 1.0619 1.3512 1.3630 3.3570 5.8521 5.3481 2.5738 5.6397 8.7513 2.6274 4.3218 4.3866 2.5927 3.1304 8.8764 1.9863 1.8132 1.3376 2.9615 1.3714 1.3815 1.5100 2.3809 2.8529 5.6595 8.1532 14.6602 9.8346 10.5015 10.8441 5.6548 5.6622 6.4208 6.4344 6.5149 6.5224 6.4649 6.5755 6.6600 6.7110 6.7538 6.9246 8.1331 3.5367 0.8240 0.4476 0.7906 1.6949 10.8144 3.7962 3.9140 0.4547 2.0653 3.8281 2.9490 0.3571 0.9038 10.4828 13.0974 6.1185 14.4455 15.9307 1.7794 1.4447 7.9205 0.3051 6.9852 10.8714 5.9675 5.7111 8.7618 22.6347 4.8255 19.6403 266.7969 13.0013 256.3509 40.3528 190.5950 63.4680 75.5690 14.8743 3.6315 64.9259 10.8858 0.8462 37.6340 0.6962 131.2161 45.1925 106.4924 104.1157 41.4749 14.4963 123.6823 5.0224 5.2230 132.2369 10.9554 14.1402 0.8382 128.7738 0.1992 42.0166 70.0997 91.1760 108.9593 54.0818 597.2360 100.4343 36.3467 2.1089 15.7316 807.2329 50.3626 262.6985 48.4485 223.9744 1003.4904 15.7657 50.6201 417.1684 58.1675 129.1080 156.3495 1137.8496 119.9353 114.6227 237.0952 745.3278 220.8114 17.8557 35.5736 33.6583 15.0814 16.6783 219.9428 380.6443 112.6609 16.5506 1154.0264 1152.5650 104.6924 931.1849 44.0520 41.4670 27.1437 21.8394 23.3034 88.2656 1460.0019 3.6088 0.5445 0.1980 4.4045 25.9232 196.8668 -0.10 0.24 0.03 -0.00 0.06 0.00 -0.03 0.08 0.01 0.02 0.05 0.02 -0.05 0.06 -0.08 -0.01 -0.06 0.05 -0.09 -0.10 0.01 0.09 -0.04 0.01 0.02 0.07 0.02 -0.01 0.04 -0.05 -0.05 0.01 -0.07 -0.03 -0.02 -0.00 -0.07 -0.04 -0.03 0.02 0.05 0.01 0.09 -0.02 0.01 -0.02 0.12 0.02 0.16 -0.14 0.00 0.16 -0.11 0.01 0.22 -0.22 0.00 0.22 -0.20 0.01 -0.04 0.04 -0.07 -0.05 -0.02 -0.03 -0.03 -0.05 0.03 -0.07 -0.07 0.01 -0.05 -0.08 0.04 0.02 -0.02 0.01 -0.11 -0.09 -0.03 0.15 -0.14 -0.00 0.16 -0.09 0.02 -0.01 0.02 -0.03 0.28 -0.29 -0.00 0.28 -0.27 0.00 -0.07 0.01 -0.08 -0.05 -0.10 0.06 -0.01 -0.01 -0.02 0.06 -0.01 0.00 0.04 -0.03 0.03 -0.09 -0.06 -0.04 -0.13 -0.09 -0.05 -0.12 -0.12 -0.02 0.15 -0.12 -0.06 -0.03 0.04 -0.01 -0.07 0.07 0.01 -0.02 0.04 0.01 -0.03 0.06 -0.10 -0.01 0.03 -0.06 -0.13 -0.02 0.19 0.03 -0.00 0.02 0.17 -0.13 -0.02 -0.02 0.05 -0.08 -0.03 0.05 -0.08 -0.02 0.04 -0.08 -0.08 0.02 0.05 0.03 -0.00 -0.00 0.11 -0.08 0.01 0.12 -0.08 -0.02 -0.04 0.06 0.04 0.14 -0.10 0.02 -0.02 0.04 0.05 0.07 -0.04 0.05 -0.03 0.05 -0.09 -0.04 0.03 -0.04 -0.03 0.03 -0.03 -0.09 0.00 0.10 -0.07 0.01 0.06 0.00 0.04 -0.09 -0.17 -0.02 0.26 -0.11 0.13 0.04 0.20 -0.17 0.02 -0.02 0.05 -0.08 -0.08 0.10 0.07 0.08 -0.05 0.06 -0.04 0.05 -0.07 -0.08 -0.00 0.10 -0.00 0.06 -0.09 0.01 0.03 -0.09 0.01 0.04 -0.10 -0.11 -0.07 0.26 -0.22 0.04 0.23 -0.20 -0.04 0.34 0.06 0.03 -0.06 -0.00 -0.05 -0.05 -0.03 -0.08 -0.03 -0.02 -0.04 -0.07 0.08 -0.02 -0.21 -0.11 -0.03 0.24 -0.02 0.01 0.05 0.02 -0.02 0.03 0.02 0.09 0.02 0.02 -0.01 -0.09 0.07 0.01 -0.18 -0.02 -0.01 0.01 0.03 0.01 -0.08 0.05 -0.05 -0.02 0.00 0.07 0.06 0.05 0.02 -0.02 -0.00 -0.05 0.06 -0.03 0.13 0.11 -0.04 0.01 0.11 -0.06 0.10 0.14 0.05 -0.01 -0.16 0.02 0.01 -0.08 -0.07 -0.02 0.14 -0.02 0.00 0.05 -0.08 -0.01 0.17 -0.08 -0.02 0.15 0.05 0.03 -0.10 0.01 -0.12 0.04 -0.04 0.19 0.13 -0.00 -0.02 -0.03 -0.06 -0.02 0.14 -0.09 0.15 0.18 0.10 0.01 -0.24 -0.12 -0.02 0.28 -0.15 -0.05 0.04 0.04 0.03 0.12 -0.11 -0.03 0.23 0.13 0.13 -0.14 0.02 -0.07 -0.20 0.04 0.03 -0.07 -0.07 -0.03 0.12 0.03 -0.02 0.07 -0.01 0.06 0.08 0.03 -0.04 0.16 0.06 0.00 -0.15 0.03 0.02 -0.13 -0.01 0.01 0.07 0.02 -0.06 0.02 -0.14 0.07 0.06 0.03 0.00 -0.04 0.07 0.01 -0.17 0.05 0.01 -0.14 0.03 0.01 -0.06 0.06 -0.10 0.05 -0.10 0.05 0.03 -0.05 -0.02 0.07 0.11 -0.12 -0.01 -0.16 0.12 0.01 0.05 -0.06 -0.03 -0.09 0.07 -0.02 0.05 0.00 -0.12 0.05 0.01 -0.12 0.04 0.02 -0.11 0.01 0.01 -0.02 0.02 0.02 -0.06 0.01 0.00 -0.10 -0.05 -0.01 0.21 0.21 -0.22 -0.01 -0.26 0.21 0.01 0.04 -0.01 -0.05 0.11 -0.10 -0.05 -0.14 0.12 -0.04 0.08 0.02 -0.19 0.01 0.02 -0.03 0.03 -0.02 -0.08 -0.01 0.01 -0.09 -0.01 0.01 -0.09 0.01 -0.10 0.22 -0.11 0.08 0.20 -0.09 -0.01 0.30 -0.05 0.01 -0.07 -0.09 -0.01 -0.02 -0.02 -0.13 -0.04 -0.23 0.03 -0.06 0.07 0.10 -0.03 0.23 0.01 0.04 0.01 -0.10 -0.01 -0.06 -0.05 0.01 -0.04 -0.01 -0.00 -0.01 0.11 0.07 0.05 0.12 -0.02 0.11 0.08 0.02 0.02 0.03 -0.02 -0.07 -0.04 -0.02 -0.05 -0.03 0.02 -0.05 -0.02 -0.03 -0.08 -0.07 0.02 -0.04 -0.03 0.05 -0.07 -0.07 0.05 -0.05 -0.05 0.07 0.05 0.11 0.01 0.06 0.08 -0.00 0.15 0.01 0.02 0.05 -0.03 -0.01 0.12 -0.04 -0.01 0.27 0.08 0.08 -0.11 -0.10 0.04 -0.09 -0.09 0.01 -0.03 -0.01 0.06 -0.06 0.16 0.08 -0.08 -0.09 0.07 -0.05 -0.05 0.09 0.05 0.12 -0.05 0.14 -0.09 -0.01 0.26 0.12 0.10 0.23 0.12 0.09 0.33 0.06 0.10 -0.13 -0.13 0.05 -0.14 -0.02 0.05 -0.14 -0.17 0.05 -0.04 0.06 0.01 0.01 -0.01 -0.01 0.02 -0.04 -0.01 0.02 -0.01 -0.04 0.01 -0.03 0.01 -0.04 -0.02 0.05 0.05 0.02 -0.10 -0.01 0.03 0.00 0.04 -0.03 -0.01 -0.00 -0.03 0.03 0.03 -0.02 -0.06 0.00 -0.02 -0.02 0.05 0.00 -0.10 -0.02 0.04 0.00 0.03 -0.02 -0.00 -0.00 0.02 0.00 -0.06 0.08 0.01 0.06 -0.05 -0.00 -0.05 0.07 0.01 0.02 -0.01 0.00 0.01 -0.03 -0.00 0.03 -0.01 -0.07 0.00 -0.01 -0.03 0.05 0.01 -0.11 0.04 0.01 -0.11 -0.10 -0.04 0.19 -0.06 -0.02 0.24 -0.11 0.14 0.02 0.10 -0.10 -0.01 0.00 -0.03 0.02 -0.08 0.11 0.02 0.03 -0.03 0.00 0.04 -0.02 -0.08 0.03 0.02 -0.10 -0.05 -0.16 0.19 -0.14 0.06 0.20 -0.14 -0.06 0.30 -0.10 -0.27 0.30 -0.07 0.18 0.36 -0.08 -0.02 0.31 0.12 -0.11 -0.06 -0.00 0.02 -0.03 -0.03 0.04 -0.02 -0.02 0.01 -0.01 -0.05 0.04 0.04 -0.01 0.01 0.03 0.01 0.01 -0.12 0.03 -0.01 -0.02 -0.04 0.10 -0.00 0.00 0.03 -0.06 -0.07 0.01 0.12 -0.05 0.01 0.07 -0.04 0.01 0.03 0.05 -0.04 -0.03 -0.03 0.09 0.00 0.03 0.01 -0.03 0.13 -0.15 -0.03 -0.06 0.13 0.02 0.13 -0.15 -0.02 0.02 0.01 0.01 -0.04 0.02 0.03 -0.05 0.01 0.07 -0.01 0.01 -0.01 -0.01 0.01 -0.06 0.02 0.02 -0.10 -0.06 0.00 0.18 -0.09 -0.01 0.08 0.21 -0.26 -0.04 -0.13 0.23 0.03 -0.01 0.02 -0.02 0.21 -0.26 -0.02 0.01 0.02 0.02 -0.08 0.00 0.15 0.04 0.02 -0.16 -0.00 -0.06 0.23 -0.15 0.07 0.20 -0.06 -0.01 0.23 -0.22 -0.15 0.13 -0.05 0.12 0.23 -0.08 -0.02 0.03 0.05 -0.07 -0.02 -0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.02 -0.04 -0.10 -0.02 0.49 -0.03 -0.01 0.09 -0.06 -0.03 0.12 -0.03 0.05 -0.01 -0.05 0.05 -0.00 -0.02 -0.00 0.02 0.08 0.04 -0.24 0.07 0.03 -0.20 0.06 0.03 -0.18 -0.03 0.05 0.00 -0.04 0.06 -0.01 -0.03 0.03 0.00 0.04 -0.02 -0.02 -0.02 0.03 -0.02 0.08 -0.08 -0.04 0.04 -0.05 -0.04 -0.02 0.00 0.13 0.08 0.03 -0.22 0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.05 -0.02 0.13 0.00 0.00 0.02 -0.02 -0.01 -0.02 0.06 -0.04 -0.02 -0.04 0.04 -0.02 0.03 0.05 -0.15 0.13 -0.14 -0.05 0.07 -0.09 -0.05 0.04 0.03 -0.11 -0.12 -0.05 0.31 -0.06 -0.06 -0.11 0.12 0.09 -0.02 -0.04 -0.02 0.14 0.19 0.08 -0.07 -0.14 -0.06 -0.22 -0.08 -0.04 0.14 -0.06 0.09 0.03 0.01 -0.03 -0.03 -0.06 0.02 0.00 0.00 -0.04 0.02 -0.03 -0.01 0.14 0.06 0.03 -0.08 -0.06 -0.03 0.08 0.11 -0.12 -0.03 0.09 -0.11 -0.02 0.02 0.00 -0.17 -0.01 0.01 0.03 0.02 0.04 -0.07 -0.04 0.02 0.06 0.11 -0.12 -0.03 0.09 -0.10 -0.02 0.08 -0.09 -0.02 0.06 -0.06 -0.02 -0.01 0.02 -0.01 -0.06 0.09 0.00 -0.11 0.15 0.01 -0.01 -0.01 0.01 -0.01 0.03 0.00 0.03 0.03 -0.06 -0.03 0.01 0.03 0.01 0.01 -0.04 -0.02 0.03 0.20 -0.05 -0.00 -0.10 0.09 -0.11 -0.02 -0.03 0.06 -0.00 0.02 0.02 -0.17 -0.12 0.16 0.01 -0.22 0.29 0.03 -0.03 0.00 0.14 0.02 0.01 -0.04 0.09 -0.09 0.29 -0.18 0.16 0.23 -0.02 0.01 0.30 0.01 0.14 -0.14 -0.09 -0.08 -0.20 -0.07 -0.04 -0.09 0.02 -0.04 0.02 -0.01 0.00 -0.00 0.02 -0.05 -0.01 -0.00 0.02 -0.06 0.03 -0.01 -0.10 0.06 0.02 -0.17 -0.05 -0.02 0.16 -0.05 0.08 0.02 -0.05 0.07 0.02 -0.01 -0.01 0.07 0.01 -0.01 -0.01 0.03 -0.00 -0.07 -0.02 -0.02 0.07 -0.05 0.08 0.02 -0.04 0.06 0.01 -0.04 0.06 0.02 -0.03 0.05 0.01 0.02 -0.01 0.00 0.04 -0.03 0.00 0.07 -0.08 -0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.00 0.03 0.01 -0.10 -0.02 -0.01 0.05 0.02 0.00 -0.06 -0.08 -0.04 0.21 0.06 0.01 -0.09 -0.06 0.09 0.02 0.04 -0.04 0.00 -0.01 -0.01 0.05 0.06 -0.07 -0.00 0.14 -0.16 -0.02 0.01 -0.01 -0.03 0.03 0.01 -0.08 0.09 -0.19 0.38 -0.34 0.08 0.26 -0.11 -0.05 0.28 0.22 0.20 -0.15 0.00 -0.15 -0.28 0.04 0.02 -0.03 0.01 -0.06 0.25 0.02 -0.07 -0.05 -0.01 -0.28 0.01 -0.01 -0.01 -0.27 0.02 -0.06 -0.02 -0.00 0.05 0.04 -0.07 -0.03 -0.08 0.06 0.07 0.03 -0.00 0.01 0.04 0.01 -0.04 -0.03 0.00 0.01 0.01 -0.04 0.07 0.03 -0.04 0.07 -0.01 0.07 0.05 0.07 0.02 0.03 0.00 0.04 0.01 0.09 0.09 0.09 -0.00 0.02 0.01 -0.05 0.10 0.07 -0.06 0.06 0.03 -0.09 0.00 -0.04 -0.02 -0.04 0.07 0.01 -0.03 0.05 0.03 -0.04 0.04 -0.01 -0.03 0.04 0.02 0.06 0.10 -0.06 -0.26 -0.02 -0.08 0.10 0.12 0.01 -0.00 -0.02 -0.07 0.00 -0.03 -0.02 0.13 0.09 -0.09 0.07 0.00 -0.13 0.06 0.02 0.02 -0.02 0.03 0.02 0.02 0.19 -0.07 0.09 0.04 -0.07 0.11 0.10 -0.13 -0.38 -0.00 -0.06 -0.26 0.08 -0.01 -0.28 -0.14 -0.16 -0.00 -0.00 -0.08 0.03 -0.03 0.01 -0.05 0.15 0.03 0.26 -0.12 0.11 0.05 -0.24 -0.02 0.09 0.05 0.05 -0.04 -0.00 -0.03 -0.08 0.04 -0.00 -0.05 0.05 -0.01 -0.05 -0.16 -0.08 0.03 -0.02 0.02 -0.01 0.08 0.00 -0.01 0.08 0.01 -0.06 0.02 -0.02 -0.05 0.03 0.00 -0.05 0.03 -0.02 -0.10 0.03 0.01 0.01 -0.04 0.02 -0.04 -0.04 0.03 0.03 -0.10 0.03 -0.01 -0.15 -0.03 -0.01 0.07 0.01 0.01 0.06 0.01 -0.01 0.05 0.00 0.00 0.04 0.02 0.16 0.18 0.08 -0.17 0.00 -0.06 -0.15 0.07 0.01 0.06 -0.07 0.02 -0.04 -0.14 -0.11 -0.05 -0.05 0.04 0.10 -0.17 0.03 0.14 -0.02 0.04 0.00 0.04 0.02 0.14 0.25 0.10 0.13 0.21 0.09 0.28 0.14 0.08 -0.23 0.04 -0.06 -0.19 0.06 -0.04 -0.19 -0.09 -0.10 0.01 0.03 -0.10 0.07 -0.02 0.06 0.24 -0.06 -0.04 -0.01 -0.01 0.10 0.03 0.03 -0.02 -0.07 0.05 -0.04 -0.08 -0.05 0.02 0.01 -0.04 -0.00 0.02 -0.02 -0.00 0.05 -0.00 0.24 0.03 -0.00 0.00 -0.02 0.02 0.04 0.01 0.05 -0.04 -0.01 -0.02 -0.00 0.02 -0.03 0.01 0.00 -0.01 -0.02 0.02 -0.04 -0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 -0.03 0.03 0.01 0.03 0.00 0.06 0.00 0.02 -0.00 -0.01 0.04 -0.00 -0.00 0.04 -0.01 0.01 0.05 -0.02 -0.14 -0.04 -0.05 -0.27 -0.03 -0.10 0.04 -0.05 -0.00 -0.03 0.02 0.01 0.08 -0.04 0.23 -0.01 -0.00 0.01 -0.06 0.07 0.02 0.06 0.00 -0.05 0.01 0.05 -0.03 -0.10 -0.06 -0.01 -0.16 -0.10 -0.04 -0.20 -0.01 -0.10 -0.12 0.09 -0.15 -0.44 0.05 -0.28 -0.38 -0.20 0.04 0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.02 0.01 0.05 0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.03 -0.01 0.04 -0.04 -0.01 0.09 0.03 0.01 -0.10 0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.01 0.00 -0.05 0.01 0.00 -0.05 0.04 0.03 -0.00 0.03 0.01 0.02 0.02 -0.01 -0.00 -0.01 0.01 -0.00 -0.02 -0.02 0.03 0.01 -0.00 -0.01 -0.01 0.02 -0.00 -0.02 -0.01 0.02 0.01 0.00 -0.06 0.05 0.13 0.06 -0.01 -0.05 0.02 0.11 0.03 -0.10 0.58 0.02 -0.07 -0.30 0.03 -0.41 -0.15 -0.03 0.53 0.03 0.03 -0.05 0.00 -0.02 0.04 0.05 -0.07 0.02 -0.02 -0.00 0.01 -0.05 -0.02 -0.02 0.05 -0.01 -0.08 -0.02 0.05 -0.03 0.03 -0.01 0.02 0.03 -0.04 0.02 -0.03 -0.04 0.13 -0.03 -0.03 -0.07 -0.07 -0.01 0.00 -0.03 -0.02 -0.06 -0.01 0.01 0.03 0.02 -0.03 0.01 0.01 -0.01 0.02 0.07 -0.01 -0.01 -0.02 0.02 -0.03 0.04 0.02 -0.05 -0.02 0.06 -0.05 -0.05 -0.03 0.01 -0.05 -0.02 -0.04 -0.06 -0.01 0.01 -0.06 -0.01 -0.00 -0.10 -0.03 0.07 0.11 0.13 0.08 0.09 0.04 0.05 0.11 -0.02 -0.00 -0.07 0.02 -0.03 -0.00 -0.06 0.11 0.06 0.02 -0.06 -0.06 0.10 -0.07 -0.01 -0.02 -0.11 -0.12 -0.03 0.11 0.21 0.37 0.35 -0.18 -0.00 0.16 0.34 0.12 -0.16 -0.10 -0.04 0.09 0.25 -0.01 0.23 0.19 0.15 -0.13 -0.04 -0.04 0.07 0.03 0.02 -0.05 0.05 0.06 -0.07 0.03 0.01 -0.01 0.00 0.04 0.03 0.04 0.02 -0.14 0.03 -0.00 -0.06 -0.02 -0.01 -0.03 -0.01 0.02 -0.03 0.04 0.03 -0.06 0.01 0.01 0.00 -0.01 -0.01 0.08 0.05 0.01 -0.10 0.00 -0.01 -0.05 -0.00 0.01 -0.02 -0.00 0.01 -0.04 -0.06 -0.03 0.01 0.02 -0.00 0.04 -0.05 -0.04 0.07 -0.00 -0.04 0.08 0.02 0.02 -0.00 0.02 0.00 0.00 -0.01 -0.01 0.06 0.01 -0.00 0.02 -0.05 -0.02 0.17 -0.05 -0.04 0.01 -0.03 -0.01 0.01 -0.10 -0.04 -0.01 0.08 0.02 0.06 0.02 0.02 -0.01 -0.08 -0.05 0.09 0.02 -0.05 0.11 0.00 0.01 -0.00 -0.07 -0.03 0.24 0.16 0.18 0.41 -0.43 -0.34 0.13 0.07 0.03 -0.40 -0.09 -0.06 0.03 -0.02 0.05 0.07 -0.03 -0.03 -0.02 -0.05 -0.06 0.11 0.09 0.01 -0.06 0.23 0.02 -0.15 0.07 0.00 -0.00 -0.09 0.08 -0.01 -0.02 -0.02 0.10 -0.05 0.04 0.03 -0.01 -0.02 -0.04 0.01 -0.00 -0.05 0.05 0.00 0.07 -0.05 -0.03 -0.03 -0.04 0.00 -0.08 -0.08 -0.02 0.04 -0.02 0.01 -0.07 0.01 -0.01 -0.02 -0.00 0.00 -0.06 -0.06 -0.07 0.02 0.02 0.01 0.07 -0.06 -0.07 0.10 -0.03 -0.02 0.13 -0.04 0.01 0.00 -0.06 -0.01 -0.03 -0.04 0.00 -0.06 -0.06 -0.00 -0.03 -0.03 0.00 -0.13 0.12 0.13 0.01 0.07 0.04 0.02 -0.10 -0.11 -0.01 0.08 0.07 0.10 0.08 -0.03 0.06 -0.09 -0.10 0.14 -0.03 -0.00 0.18 -0.06 -0.03 -0.00 -0.02 0.00 -0.17 -0.05 0.06 -0.25 0.36 0.39 -0.06 0.14 0.06 0.31 0.08 0.04 0.02 0.12 -0.04 0.03 0.11 0.13 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.08 0.02 0.01 -0.05 0.03 0.01 -0.09 0.00 -0.00 0.00 0.01 -0.02 -0.00 -0.01 -0.01 0.05 -0.07 -0.03 0.21 0.07 0.03 -0.18 0.02 0.01 -0.07 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.02 -0.01 0.04 0.01 0.01 -0.04 0.01 0.00 -0.02 -0.00 0.00 0.01 -0.08 -0.03 0.20 0.01 0.00 0.01 -0.00 0.00 0.01 0.02 -0.02 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.00 -0.02 0.03 0.00 -0.06 -0.03 0.20 -0.15 -0.05 0.39 -0.07 -0.28 -0.24 0.20 0.32 -0.06 -0.13 -0.05 0.40 0.19 -0.08 -0.00 -0.15 0.09 -0.11 -0.09 -0.03 0.24 0.03 0.02 -0.05 0.07 -0.10 0.02 0.08 -0.12 0.01 -0.11 -0.10 0.17 -0.07 0.14 0.05 -0.01 -0.01 -0.01 -0.01 0.02 -0.06 0.03 -0.03 0.02 -0.16 0.20 0.06 0.12 0.07 -0.18 -0.04 -0.02 0.03 -0.02 -0.01 -0.04 -0.04 -0.02 0.01 0.15 -0.20 0.00 -0.07 0.08 0.04 -0.02 0.02 0.03 -0.07 0.16 0.02 0.05 -0.10 -0.03 -0.06 0.13 -0.02 0.11 -0.12 -0.07 0.02 0.05 -0.04 -0.03 -0.01 0.00 -0.04 -0.00 -0.01 -0.04 -0.01 -0.01 -0.06 -0.01 0.03 0.03 0.06 0.03 0.02 0.02 0.01 -0.13 0.27 0.05 0.10 -0.22 -0.06 0.10 0.03 -0.07 -0.13 0.26 -0.03 0.24 -0.29 -0.11 -0.10 -0.02 0.12 -0.06 -0.02 0.04 0.02 0.06 0.01 0.02 0.12 0.02 0.07 0.03 0.07 0.18 -0.04 -0.00 -0.07 0.05 -0.08 -0.03 0.03 0.18 -0.01 0.00 -0.00 0.00 0.01 0.01 0.01 -0.01 0.01 0.02 0.01 -0.02 0.01 -0.01 0.03 0.00 0.00 -0.02 0.07 0.02 -0.20 -0.01 0.01 -0.00 0.01 -0.02 -0.00 -0.00 0.00 0.02 0.05 0.02 -0.16 0.02 0.01 -0.06 -0.10 -0.04 0.26 -0.02 0.02 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.02 0.00 -0.01 0.01 0.01 0.01 0.01 -0.03 -0.02 -0.01 0.06 -0.01 -0.00 0.02 -0.03 -0.01 0.06 -0.02 -0.01 0.05 -0.00 0.00 0.01 0.00 0.00 -0.00 0.01 -0.02 -0.00 -0.01 0.02 0.01 0.02 0.01 -0.04 0.01 -0.03 0.00 -0.03 0.02 0.01 0.04 0.02 -0.13 0.01 0.00 -0.03 0.04 0.07 0.10 -0.09 -0.07 0.04 0.04 0.01 -0.09 0.46 -0.13 -0.05 -0.33 0.17 -0.31 -0.19 -0.06 0.51 -0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.02 0.03 0.04 0.00 -0.03 -0.01 0.02 0.03 0.06 0.02 -0.13 -0.00 0.01 -0.02 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.01 0.01 -0.01 0.03 0.01 -0.10 -0.07 -0.02 0.18 0.00 0.01 -0.04 -0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.02 -0.03 -0.00 0.05 -0.02 -0.00 0.05 -0.01 -0.00 0.01 -0.02 -0.01 0.04 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.00 0.02 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.03 0.02 -0.13 0.00 -0.00 -0.02 -0.08 -0.40 -0.35 0.26 0.45 -0.11 -0.19 -0.07 0.54 0.00 -0.02 0.01 0.01 0.01 0.02 0.01 0.01 0.01 -0.06 -0.00 -0.12 0.15 0.02 0.08 -0.12 -0.16 0.29 0.40 0.05 -0.29 -0.09 0.28 -0.02 -0.04 -0.00 0.06 -0.02 0.01 0.02 -0.06 0.01 0.01 -0.05 -0.12 0.04 0.15 0.10 -0.06 -0.05 0.00 0.07 0.03 0.00 -0.07 -0.00 -0.00 -0.02 0.01 0.00 0.06 -0.07 -0.04 -0.00 -0.05 -0.11 0.05 -0.06 -0.05 0.03 -0.09 -0.03 0.01 -0.05 -0.09 0.03 -0.09 -0.07 0.02 0.03 0.11 -0.01 0.00 -0.00 -0.03 0.00 0.01 -0.02 -0.01 0.01 -0.02 -0.00 0.01 -0.02 -0.02 0.01 0.01 -0.00 0.01 -0.00 -0.08 -0.07 0.02 -0.08 -0.01 0.02 0.16 0.06 -0.03 -0.01 -0.11 0.01 -0.08 -0.07 0.02 -0.10 -0.00 0.10 -0.01 -0.00 0.02 0.04 0.21 0.19 -0.16 -0.21 0.06 0.09 0.05 -0.26 -0.04 0.03 0.00 0.03 -0.01 0.02 0.02 0.02 -0.05 -0.03 0.08 0.02 0.01 -0.04 -0.01 0.05 -0.03 -0.04 -0.06 -0.05 0.10 -0.01 0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.19 0.23 0.05 0.18 -0.23 -0.03 0.03 0.01 -0.10 -0.00 -0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.04 0.00 -0.09 0.11 0.03 0.18 -0.23 -0.03 -0.10 0.14 0.02 -0.16 0.20 0.03 0.14 -0.16 -0.03 0.07 -0.07 -0.02 0.02 0.01 -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 0.01 0.00 -0.00 0.00 -0.00 -0.14 0.22 0.04 -0.24 0.28 0.04 0.01 0.00 -0.03 0.32 -0.36 -0.06 0.16 -0.20 -0.05 -0.02 -0.01 0.05 -0.00 0.00 0.00 0.00 0.02 0.01 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.01 0.00 0.05 -0.00 -0.11 0.14 0.05 -0.10 0.11 -0.12 0.07 0.01 0.01 -0.09 -0.07 -0.05 0.09 0.04 0.04 0.01 -0.01 -0.03 -0.03 0.04 -0.01 0.03 0.00 0.14 0.06 -0.13 -0.01 -0.04 -0.15 -0.03 0.11 -0.08 0.04 0.13 -0.16 -0.03 -0.03 0.06 -0.02 0.07 -0.09 -0.03 -0.04 0.02 -0.01 0.00 0.02 0.00 -0.03 0.01 0.01 0.03 -0.05 0.01 0.07 -0.01 0.06 0.06 -0.17 0.00 -0.10 -0.06 -0.04 0.07 0.03 0.03 -0.04 0.03 -0.01 0.06 0.18 0.04 -0.14 0.06 -0.04 -0.07 0.02 -0.02 0.03 0.02 0.01 0.07 0.01 0.05 -0.06 0.02 0.03 0.09 -0.13 0.02 -0.02 -0.13 -0.08 -0.09 0.13 -0.02 -0.01 0.28 0.00 0.04 0.35 0.03 0.26 0.10 0.16 -0.21 0.16 -0.05 -0.21 0.16 -0.06 -0.20 -0.13 -0.09 0.02 -0.02 0.04 -0.03 -0.04 0.08 -0.10 -0.24 0.16 -0.03 -0.09 0.25 -0.00 0.09 0.01 -0.05 -0.05 -0.02 0.06 0.03 0.03 -0.01 0.06 -0.16 0.09 0.01 -0.16 0.05 0.04 -0.11 0.01 -0.07 0.02 -0.01 -0.09 -0.02 0.08 -0.04 0.01 -0.17 0.26 -0.06 0.11 0.00 -0.17 -0.05 0.18 -0.09 -0.04 -0.06 -0.11 0.12 0.08 -0.03 -0.02 -0.07 0.02 -0.01 0.09 0.07 0.05 0.03 -0.03 0.04 -0.10 0.00 -0.05 -0.04 -0.02 0.05 0.02 0.02 -0.01 0.02 -0.00 0.03 0.08 0.02 -0.09 0.05 -0.03 -0.10 -0.14 -0.15 0.20 0.17 0.01 0.00 0.02 0.01 -0.04 -0.16 0.07 -0.07 0.19 0.17 -0.08 -0.07 0.06 -0.04 0.08 0.00 0.00 0.14 0.00 0.03 0.17 0.01 0.15 0.04 0.08 -0.14 0.11 -0.03 -0.13 0.11 -0.04 -0.13 -0.08 -0.06 0.00 0.02 0.05 0.02 -0.02 0.06 -0.14 -0.06 0.17 0.03 -0.01 0.02 0.01 -0.06 -0.01 0.03 0.05 0.02 -0.08 -0.04 -0.04 0.03 0.01 -0.17 0.00 0.10 -0.15 -0.06 -0.03 0.25 -0.01 0.08 -0.02 0.01 0.10 0.01 -0.10 0.04 -0.02 0.18 -0.19 -0.12 0.01 0.13 -0.15 0.14 -0.07 -0.13 -0.10 -0.01 -0.11 0.09 0.11 -0.03 -0.07 -0.02 0.03 0.08 -0.05 0.06 -0.04 -0.01 0.07 -0.05 0.10 -0.01 0.04 0.05 0.02 -0.08 -0.03 -0.03 -0.01 -0.03 -0.01 -0.04 -0.06 -0.02 0.11 -0.06 0.03 -0.21 -0.04 -0.15 0.20 0.17 0.01 0.01 -0.00 0.09 -0.15 -0.05 0.10 0.18 -0.14 0.14 0.08 0.09 -0.09 0.03 -0.10 -0.00 -0.01 -0.11 -0.01 -0.03 -0.14 -0.02 -0.14 -0.02 -0.08 0.17 -0.15 0.04 0.16 -0.15 0.04 0.16 0.10 0.07 -0.04 -0.03 -0.04 0.07 0.12 0.06 0.11 -0.08 0.08 -0.13 0.19 -0.00 0.25 -0.22 0.06 -0.13 0.07 -0.04 -0.07 -0.15 -0.04 0.01 0.02 -0.02 -0.02 -0.04 0.00 0.07 0.06 -0.18 0.05 0.04 0.08 -0.05 0.03 -0.01 -0.04 -0.04 -0.03 0.00 0.05 0.02 -0.00 -0.01 -0.02 -0.04 -0.00 0.02 -0.01 -0.02 0.01 -0.00 -0.00 0.01 -0.01 -0.02 0.03 -0.02 -0.01 0.03 0.09 -0.00 -0.01 0.00 0.03 0.01 -0.07 0.04 -0.02 -0.05 -0.09 -0.03 -0.08 -0.04 -0.04 -0.09 0.20 -0.01 0.12 -0.20 0.02 -0.03 -0.03 -0.01 0.02 0.03 0.02 0.09 -0.03 -0.09 -0.01 -0.04 0.04 -0.03 0.00 0.05 0.04 0.04 0.14 -0.07 -0.06 -0.03 -0.12 0.25 -0.02 -0.09 0.28 -0.01 0.03 0.16 0.05 0.18 -0.28 0.03 0.19 -0.29 0.04 0.18 -0.02 0.06 0.04 0.02 0.03 -0.07 -0.11 -0.07 -0.11 0.08 -0.09 0.13 -0.19 0.01 0.02 0.17 0.00 -0.15 0.11 -0.04 0.01 -0.18 -0.02 -0.02 -0.01 0.04 0.03 0.01 0.01 -0.01 0.02 0.13 0.05 0.02 0.01 0.00 0.01 0.00 0.03 -0.02 0.01 -0.06 0.01 -0.00 0.01 -0.01 0.04 0.01 0.03 -0.00 0.02 0.01 0.01 -0.01 -0.02 -0.01 0.02 0.01 -0.04 -0.00 0.02 -0.04 0.08 0.08 0.05 0.05 0.01 0.02 -0.03 0.07 -0.00 0.05 -0.06 0.01 -0.00 0.00 -0.00 -0.12 0.26 -0.01 0.10 -0.24 0.01 0.05 0.02 0.02 -0.05 -0.05 -0.02 -0.07 0.15 0.07 0.03 0.02 -0.05 -0.02 0.04 -0.06 0.03 0.03 -0.01 -0.01 0.01 -0.01 -0.15 0.31 -0.03 -0.12 0.35 -0.02 0.01 0.21 0.06 0.14 -0.28 0.01 0.13 -0.28 0.02 0.13 -0.14 0.04 0.37 0.24 0.17 0.01 0.03 0.01 0.06 0.01 -0.02 0.02 0.05 -0.03 0.04 -0.03 0.01 0.00 -0.02 -0.00 -0.01 0.02 -0.00 -0.10 -0.06 -0.04 -0.05 -0.01 -0.03 0.01 0.02 -0.05 0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.03 0.00 0.04 -0.10 -0.07 -0.05 0.05 0.05 0.08 -0.21 -0.17 -0.02 -0.17 -0.13 -0.15 -0.25 -0.18 -0.09 -0.26 -0.19 -0.09 0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.02 -0.00 -0.01 -0.02 -0.01 -0.01 0.01 -0.02 0.00 -0.01 0.02 -0.00 -0.21 -0.20 -0.04 -0.18 -0.14 -0.15 0.01 -0.01 -0.00 -0.21 -0.15 -0.14 -0.25 -0.18 -0.02 -0.01 0.01 0.03 -0.01 -0.01 -0.01 0.01 -0.02 -0.00 0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 0.02 0.00 -0.01 0.02 -0.00 -0.01 0.02 -0.00 -0.01 -0.01 0.00 -0.04 -0.06 -0.05 -0.09 0.05 -0.05 0.10 -0.12 0.01 0.39 0.01 0.09 0.04 -0.12 0.00 -0.16 0.14 -0.04 -0.01 -0.01 0.03 0.03 0.01 0.01 0.07 0.13 0.09 0.10 0.07 0.09 -0.10 -0.00 -0.03 -0.13 -0.10 -0.06 -0.05 0.02 -0.01 0.01 -0.02 0.04 -0.01 0.03 -0.01 0.02 0.02 0.02 -0.00 -0.00 0.01 0.03 0.01 -0.02 0.01 0.02 -0.02 0.25 0.17 0.10 -0.03 0.01 -0.00 -0.09 -0.07 -0.05 -0.20 -0.04 -0.08 -0.18 -0.09 -0.08 0.08 -0.15 0.01 -0.04 0.18 0.01 0.03 0.05 0.03 -0.04 -0.01 -0.00 -0.02 0.26 0.09 0.04 0.01 -0.03 -0.01 0.04 -0.04 -0.02 0.07 0.14 -0.16 -0.15 -0.07 0.08 -0.13 0.02 0.07 -0.16 0.01 0.06 -0.14 -0.01 -0.01 0.13 0.01 -0.01 0.13 0.01 -0.02 0.26 0.02 -0.01 0.01 0.00 0.00 -0.01 -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 -0.15 0.20 0.03 -0.01 0.01 -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 0.02 -0.03 -0.00 -0.09 0.11 0.01 0.06 -0.08 -0.02 0.12 -0.14 -0.02 0.13 -0.16 -0.02 -0.05 0.06 0.01 -0.06 0.09 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 0.40 -0.50 -0.07 0.39 -0.48 -0.06 0.00 0.00 -0.00 0.04 -0.05 -0.00 -0.04 0.05 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 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.17 0.18 -0.03 0.11 -0.32 -0.11 0.34 0.01 0.15 0.07 -0.10 0.01 -0.07 -0.09 -0.04 0.14 -0.00 0.05 0.04 -0.07 0.02 -0.01 0.04 0.02 -0.25 0.11 -0.02 -0.07 0.18 0.01 -0.03 -0.04 -0.02 0.06 -0.02 0.02 0.09 -0.14 -0.03 -0.04 0.05 0.05 0.09 -0.10 -0.03 0.03 -0.01 0.02 -0.03 0.02 0.01 -0.03 0.06 -0.01 0.05 -0.04 -0.03 -0.12 0.15 0.00 0.02 -0.03 0.01 -0.05 -0.07 -0.03 0.09 -0.01 0.03 0.01 -0.01 0.00 0.01 0.03 0.01 -0.03 0.01 -0.01 0.06 -0.02 0.02 -0.04 -0.04 -0.00 -0.27 0.12 -0.07 -0.06 0.13 -0.01 0.12 -0.14 -0.06 -0.18 0.18 -0.13 -0.04 0.08 0.00 -0.02 0.11 0.01 -0.02 0.11 0.01 0.14 -0.02 0.05 -0.09 0.09 -0.02 -0.08 0.09 -0.02 -0.08 -0.16 -0.05 0.00 0.00 -0.00 0.02 -0.03 0.01 0.01 0.03 0.01 -0.02 -0.00 -0.02 0.02 0.03 0.01 -0.01 -0.20 -0.03 0.10 -0.10 0.02 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.01 0.01 0.02 -0.01 0.01 -0.29 0.13 -0.08 0.05 0.32 0.06 -0.00 0.01 0.01 0.01 -0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.01 0.03 0.01 0.01 -0.07 0.12 -0.01 -0.20 -0.10 -0.09 0.15 0.11 0.07 -0.07 0.10 -0.01 0.12 -0.17 0.02 0.06 -0.18 0.00 -0.01 0.00 -0.01 0.02 0.01 0.00 0.00 0.04 -0.02 0.00 -0.02 0.01 -0.01 0.02 0.01 0.05 -0.01 0.06 -0.25 0.48 -0.03 0.09 -0.11 0.02 0.08 -0.12 0.02 0.17 -0.18 0.03 0.06 -0.16 -0.00 0.06 -0.16 0.01 0.06 -0.17 0.00 0.02 0.02 -0.01 -0.15 -0.15 0.25 0.26 0.18 -0.05 0.02 -0.09 -0.26 0.03 0.02 0.01 -0.03 -0.02 -0.01 0.04 0.01 0.02 0.01 -0.02 -0.14 -0.08 -0.08 -0.00 -0.10 0.02 -0.15 -0.03 0.10 0.05 0.01 -0.01 0.00 -0.00 -0.05 -0.01 -0.05 -0.02 0.12 -0.02 0.06 -0.15 -0.02 -0.08 0.15 0.00 -0.03 -0.18 0.10 0.13 0.03 -0.03 0.06 0.04 0.15 0.03 0.08 -0.00 0.08 -0.04 0.01 0.01 0.01 -0.00 -0.02 -0.00 0.01 -0.03 -0.01 -0.01 -0.04 -0.01 -0.01 0.02 -0.00 -0.01 0.03 -0.00 -0.00 -0.10 -0.22 0.25 0.18 0.07 -0.16 0.07 -0.14 -0.17 -0.00 0.16 0.24 -0.06 0.12 0.02 0.12 -0.24 0.00 -0.06 -0.00 -0.02 0.05 -0.00 -0.02 0.05 -0.00 0.04 0.00 0.02 -0.04 0.07 -0.00 -0.04 0.06 -0.01 -0.04 -0.04 -0.02 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 0.01 -0.00 0.01 -0.01 0.01 0.02 0.01 -0.03 -0.00 -0.01 0.05 -0.05 -0.00 0.05 -0.06 -0.01 0.02 -0.01 0.01 0.03 -0.05 -0.05 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.06 0.09 0.01 -0.07 0.08 0.01 0.02 -0.02 -0.00 0.08 -0.10 -0.00 -0.08 0.09 0.01 -0.11 0.14 0.02 0.09 -0.12 -0.02 0.03 -0.02 -0.02 -0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.01 0.01 0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.17 -0.21 -0.02 -0.01 0.01 -0.00 -0.01 -0.03 0.10 -0.18 0.24 0.03 0.29 -0.38 -0.06 -0.19 -0.10 0.64 0.00 0.02 -0.01 0.01 -0.02 -0.00 0.01 -0.02 0.00 -0.02 0.00 -0.01 0.02 -0.03 0.00 0.02 -0.03 0.00 0.02 0.03 0.01 0.00 0.00 -0.00 -0.02 0.00 0.01 0.01 0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 0.02 -0.01 -0.03 0.02 0.01 -0.01 0.01 0.02 0.01 0.00 -0.06 0.00 -0.01 0.01 0.00 0.00 -0.01 0.03 -0.04 0.01 0.02 -0.03 -0.02 -0.01 -0.00 0.01 -0.03 0.04 -0.01 0.04 -0.03 -0.00 0.05 -0.05 -0.00 -0.02 0.05 0.01 -0.00 0.01 -0.03 -0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.07 0.08 -0.01 0.02 0.01 0.01 -0.04 -0.02 0.10 0.06 -0.09 0.00 -0.10 0.14 0.03 -0.32 -0.07 0.89 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 0.01 0.00 -0.00 -0.00 0.00 -0.05 -0.04 0.04 -0.02 -0.03 0.16 0.10 0.04 0.09 0.01 0.04 -0.13 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.18 -0.16 0.14 0.30 0.24 -0.01 0.01 0.01 -0.07 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.16 -0.11 -0.16 0.09 0.03 0.29 0.12 0.11 -0.29 -0.08 -0.07 0.02 0.01 0.00 0.01 -0.12 -0.07 -0.24 0.08 0.09 -0.16 -0.00 0.01 -0.04 -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 0.13 0.09 0.14 -0.28 -0.20 -0.10 0.01 -0.04 -0.00 -0.14 -0.08 -0.22 0.09 0.09 -0.06 -0.06 -0.01 0.15 0.01 0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.16 -0.10 -0.04 -0.04 0.07 0.07 -0.08 -0.05 -0.01 -0.00 -0.10 -0.01 -0.07 -0.07 -0.04 0.26 0.03 0.10 0.02 0.03 0.02 0.05 -0.03 -0.03 -0.05 0.05 0.05 -0.09 0.28 -0.02 -0.01 0.08 0.01 -0.05 -0.06 -0.03 -0.00 0.07 -0.02 -0.00 0.01 0.01 -0.02 0.07 -0.03 0.03 -0.03 0.06 -0.05 0.01 -0.03 -0.03 0.03 0.02 -0.03 -0.07 -0.01 -0.13 0.07 -0.01 -0.01 0.10 0.01 0.01 -0.05 -0.00 0.05 -0.15 0.00 -0.03 -0.17 -0.03 -0.05 0.05 -0.01 -0.03 0.07 -0.00 0.05 -0.08 0.05 -0.03 -0.01 -0.03 0.04 -0.00 0.01 0.00 0.08 -0.03 0.02 -0.13 -0.03 -0.19 0.26 0.29 -0.01 -0.20 -0.04 -0.07 0.12 -0.01 -0.07 0.13 -0.02 0.09 0.00 0.04 -0.15 0.25 -0.02 -0.15 0.25 -0.03 -0.14 -0.28 -0.09 -0.00 0.00 -0.00 -0.03 0.03 0.01 0.01 -0.02 -0.01 0.01 0.02 0.01 -0.02 0.05 -0.00 0.20 0.25 0.11 0.21 -0.01 0.08 -0.00 -0.01 -0.00 -0.01 0.01 0.01 -0.00 -0.03 -0.01 0.05 -0.07 0.01 -0.13 0.07 -0.04 0.02 -0.14 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.04 -0.03 0.00 0.04 -0.02 0.01 -0.14 0.15 -0.03 0.02 -0.12 -0.01 -0.27 -0.07 -0.11 0.00 -0.04 -0.00 -0.02 -0.05 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.03 -0.01 -0.02 0.00 -0.00 0.03 0.01 0.07 -0.08 0.01 -0.29 -0.03 -0.12 0.09 -0.28 -0.01 0.08 -0.29 0.00 -0.40 0.09 -0.14 -0.11 0.09 -0.03 -0.11 0.10 -0.03 -0.10 -0.29 -0.07 0.08 0.05 0.05 0.04 0.02 -0.00 -0.02 -0.02 0.05 0.00 0.03 -0.01 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 -0.13 -0.09 -0.05 -0.09 -0.05 -0.18 0.03 0.02 -0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.14 -0.09 -0.10 -0.17 -0.14 0.05 -0.08 -0.01 -0.15 0.11 0.11 -0.22 -0.15 -0.16 0.36 0.20 0.16 0.05 0.13 0.09 0.08 -0.01 -0.01 -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 0.16 0.14 -0.19 -0.21 -0.20 0.34 0.03 -0.04 0.07 0.06 0.05 0.20 0.07 0.07 -0.31 0.00 0.01 -0.02 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.02 -0.01 0.02 0.01 0.00 0.07 0.04 -0.11 -0.08 -0.03 -0.03 0.01 0.03 0.06 -0.01 -0.02 -0.00 -0.01 -0.01 -0.01 0.03 0.00 0.01 -0.15 -0.04 -0.05 0.02 -0.16 0.25 0.05 0.01 0.04 -0.01 0.01 -0.01 0.00 0.02 0.00 -0.02 0.01 -0.00 -0.01 -0.14 0.07 0.06 0.03 0.10 -0.20 0.07 0.18 -0.13 -0.09 -0.24 0.14 0.14 0.06 -0.15 -0.05 -0.19 0.26 0.18 -0.01 -0.02 -0.02 0.02 -0.01 0.02 -0.01 0.01 -0.01 0.01 0.00 -0.02 0.00 0.01 -0.02 -0.00 -0.01 0.01 -0.00 -0.00 0.01 0.00 0.02 -0.10 -0.21 0.07 0.02 0.01 0.06 -0.03 0.10 -0.33 -0.29 0.03 0.35 0.12 0.18 0.02 0.02 -0.03 0.01 -0.03 -0.01 -0.01 0.02 -0.00 -0.01 0.02 -0.00 0.02 -0.00 0.01 -0.01 0.03 -0.00 -0.01 0.03 -0.00 -0.01 -0.03 -0.01 0.01 -0.02 -0.00 -0.04 -0.01 0.05 0.04 0.01 0.01 0.02 -0.01 -0.04 0.01 -0.01 0.00 0.03 0.04 0.02 -0.04 -0.01 -0.01 -0.05 0.15 0.03 0.21 -0.21 -0.13 -0.05 0.02 0.00 -0.01 -0.01 -0.01 -0.00 -0.04 -0.01 0.03 -0.02 0.01 0.26 -0.30 -0.07 -0.01 -0.00 -0.03 -0.32 0.50 0.02 0.05 0.01 0.08 -0.10 0.03 -0.02 -0.00 0.07 0.07 -0.06 -0.10 -0.00 -0.01 0.03 -0.00 0.00 -0.06 0.02 -0.02 0.02 -0.02 0.01 0.04 -0.00 -0.01 0.06 0.00 0.02 -0.02 0.01 0.00 -0.03 -0.00 0.19 -0.24 0.03 0.04 -0.07 -0.03 -0.02 0.04 -0.11 0.18 -0.00 -0.03 0.07 -0.28 -0.08 -0.09 -0.02 -0.00 -0.04 0.09 0.04 0.03 -0.05 0.00 0.03 -0.06 0.01 -0.06 0.01 -0.02 0.02 -0.05 -0.00 0.02 -0.06 0.00 0.02 0.04 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 0.01 -0.00 0.00 -0.01 -0.00 0.05 -0.02 -0.00 0.03 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 0.02 0.01 -0.08 -0.01 -0.01 0.02 0.01 -0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.00 -0.10 -0.04 0.27 0.09 0.04 -0.25 0.06 0.03 -0.15 -0.02 0.01 0.05 0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 0.04 -0.17 -0.01 -0.00 0.00 0.00 0.01 0.00 -0.03 0.01 -0.03 -0.31 -0.09 0.81 -0.02 0.02 -0.01 0.03 -0.04 0.00 0.00 0.01 -0.03 0.00 0.01 -0.00 0.01 -0.04 -0.00 0.01 0.01 -0.02 0.00 0.00 0.00 0.08 -0.06 -0.03 -0.02 0.04 0.03 -0.02 -0.06 -0.02 0.06 -0.13 0.02 0.09 0.11 0.05 -0.06 -0.01 -0.04 0.00 -0.01 -0.00 -0.02 0.01 0.02 -0.03 0.15 0.02 -0.17 0.10 -0.02 0.01 -0.16 -0.01 0.09 -0.07 0.02 -0.04 0.05 0.01 0.01 -0.00 0.01 0.02 -0.05 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.00 -0.13 0.15 -0.03 0.02 -0.18 -0.06 -0.06 0.07 -0.04 0.01 0.13 0.09 -0.03 0.20 0.01 0.06 -0.05 0.02 0.01 -0.11 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 -0.01 -0.05 0.31 -0.04 0.00 0.00 0.01 0.02 0.02 -0.44 0.10 -0.20 -0.07 0.37 -0.07 0.09 -0.16 0.00 0.10 -0.17 0.02 -0.16 0.03 -0.06 0.06 -0.17 -0.01 0.05 -0.15 0.01 0.05 0.04 0.03 -0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.01 0.01 0.01 -0.06 -0.03 0.10 0.07 0.02 -0.12 0.00 0.00 0.00 0.01 -0.00 -0.01 0.04 -0.01 -0.01 0.01 -0.03 0.04 -0.06 0.01 0.16 0.03 0.04 -0.15 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.00 0.00 0.02 -0.03 -0.03 0.02 0.04 -0.07 0.20 0.05 -0.49 -0.21 -0.10 0.55 0.01 -0.04 -0.00 -0.02 0.01 0.01 0.01 0.02 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.07 -0.09 0.32 0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.15 -0.00 -0.22 0.08 -0.04 -0.16 -0.06 0.08 -0.01 0.03 -0.02 0.00 0.04 0.00 -0.02 -0.00 -0.04 0.00 -0.03 0.11 0.00 -0.03 -0.03 0.03 -0.00 -0.00 -0.00 -0.04 0.00 0.01 -0.02 0.01 -0.02 0.02 -0.01 -0.01 0.01 -0.05 0.02 0.00 0.01 -0.00 0.04 -0.00 0.03 0.01 0.00 0.00 0.00 -0.00 -0.01 0.13 0.06 -0.02 -0.04 -0.04 -0.01 -0.00 0.02 -0.00 -0.05 0.03 0.03 0.01 -0.01 0.00 -0.00 0.01 -0.01 -0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.02 -0.00 -0.01 -0.04 0.01 -0.05 0.02 -0.00 -0.00 0.03 -0.01 -0.06 0.02 -0.02 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.03 -0.00 -0.01 -0.12 -0.22 0.90 0.03 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.03 -0.13 -0.04 -0.07 0.20 -0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.00 -0.02 0.04 -0.00 -0.02 0.03 -0.01 -0.02 -0.06 -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 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.11 0.14 0.02 -0.04 0.05 0.01 0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.03 -0.00 0.10 -0.13 -0.02 0.01 -0.01 -0.00 0.08 -0.10 -0.01 -0.00 0.01 -0.00 -0.03 0.03 0.01 0.08 -0.10 -0.01 0.01 0.00 -0.03 -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 -0.11 0.13 0.02 -0.38 0.49 0.07 0.00 -0.00 0.02 -0.35 0.45 0.06 -0.24 0.31 0.05 0.00 -0.01 -0.01 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 0.02 -0.01 0.00 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.02 0.04 -0.19 -0.02 -0.03 -0.01 -0.06 0.00 -0.03 -0.01 0.02 0.00 -0.00 0.01 -0.00 0.00 -0.02 -0.21 0.12 0.11 -0.12 0.01 -0.01 -0.00 0.04 -0.06 0.01 0.01 -0.00 -0.00 0.01 -0.01 -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 0.01 -0.02 -0.00 -0.15 -0.08 0.62 0.11 0.02 0.01 -0.03 0.02 -0.03 -0.01 0.01 0.02 -0.06 0.02 -0.02 0.03 -0.03 0.01 -0.01 -0.00 -0.00 -0.02 0.03 0.00 -0.06 0.07 0.01 -0.28 -0.13 0.50 -0.06 0.07 0.01 -0.04 0.05 0.01 0.10 0.09 0.11 -0.07 0.06 -0.04 0.02 -0.01 0.00 0.02 -0.01 0.01 0.05 -0.03 0.02 0.03 -0.05 0.00 0.02 -0.04 0.01 0.02 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 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.05 -0.01 0.05 -0.07 -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 -0.15 0.19 0.03 -0.02 0.03 0.01 0.04 -0.05 -0.01 0.06 -0.08 -0.01 0.06 -0.08 -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 0.00 -0.00 -0.00 -0.00 -0.35 0.44 0.06 -0.05 0.07 0.01 0.00 -0.00 -0.00 -0.38 0.47 0.06 -0.28 0.35 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 0.02 0.01 -0.01 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.09 0.03 0.02 -0.04 -0.04 -0.02 -0.08 0.00 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.07 -0.06 0.01 0.09 0.13 0.11 -0.03 -0.01 0.13 0.02 -0.10 0.15 0.01 -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 0.02 -0.04 -0.15 0.23 0.06 -0.18 -0.02 0.03 -0.07 0.03 0.02 -0.08 -0.08 0.02 -0.04 0.04 -0.04 0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.16 -0.16 0.31 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.20 0.14 0.13 -0.35 -0.01 0.60 0.02 0.01 -0.00 0.04 0.00 0.01 0.08 -0.05 0.03 0.04 -0.04 -0.00 0.03 -0.07 0.00 0.03 0.12 0.02 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.08 -0.00 0.03 -0.03 -0.04 -0.01 -0.05 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.03 0.01 0.08 0.11 0.02 0.06 0.02 -0.11 0.09 -0.05 -0.09 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 -0.03 -0.13 0.02 0.00 0.27 -0.05 0.02 0.03 -0.01 -0.00 0.03 -0.08 0.01 0.01 0.03 -0.03 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.10 -0.24 0.58 0.00 0.00 -0.00 -0.00 0.00 0.00 0.17 0.12 0.01 0.11 0.13 -0.57 0.02 -0.00 0.01 0.01 0.01 0.01 0.07 -0.05 0.02 0.02 -0.04 0.00 0.02 -0.03 0.01 0.02 0.07 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 0.01 0.00 -0.03 0.01 0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 0.01 -0.06 0.02 0.00 -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 0.00 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 0.07 -0.06 -0.02 0.15 -0.06 -0.02 0.16 0.08 0.03 -0.22 0.00 -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 0.00 0.00 0.00 0.01 0.01 -0.00 -0.34 -0.11 0.86 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.06 0.04 0.03 0.01 0.01 0.00 -0.01 -0.01 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.10 -0.09 0.14 -0.17 -0.11 -0.11 0.02 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.16 -0.11 -0.12 -0.02 -0.01 -0.12 -0.18 -0.11 -0.10 0.04 -0.03 0.34 0.16 0.16 -0.16 0.03 0.02 0.03 0.13 0.12 -0.03 -0.01 -0.01 0.00 0.01 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 0.14 0.13 0.45 0.33 0.17 -0.15 0.08 0.01 -0.11 0.13 0.15 -0.09 0.22 0.08 0.19 0.01 0.01 0.02 -0.01 0.01 -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 0.02 -0.03 -0.00 0.01 -0.02 -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 -0.05 0.06 0.01 -0.01 -0.00 -0.00 -0.06 0.07 0.02 0.07 -0.08 -0.01 -0.03 0.04 0.00 0.04 -0.04 -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 0.36 -0.44 -0.05 -0.41 0.52 0.07 0.02 -0.00 -0.02 0.17 -0.21 -0.03 -0.21 0.28 0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.08 0.01 0.02 -0.03 -0.01 -0.06 0.02 -0.00 0.00 -0.05 -0.07 -0.03 -0.06 -0.02 -0.02 0.04 0.03 0.02 -0.01 -0.00 -0.00 0.01 0.01 -0.00 0.30 -0.04 0.05 -0.02 0.10 -0.00 0.05 -0.01 0.05 -0.02 -0.05 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.02 0.01 0.03 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.06 0.02 0.02 0.01 0.02 -0.03 -0.01 0.05 -0.01 -0.03 0.03 -0.01 -0.06 0.06 -0.01 0.06 -0.05 0.02 0.00 -0.07 -0.01 -0.02 0.02 -0.01 0.02 -0.02 0.00 0.66 -0.06 -0.57 -0.00 0.02 0.01 -0.01 -0.02 -0.02 0.01 0.10 0.09 -0.09 0.10 -0.00 0.03 0.00 0.01 0.03 -0.00 0.02 0.10 -0.06 0.02 -0.01 -0.03 -0.01 -0.02 -0.03 -0.01 -0.01 -0.09 -0.01 -0.00 -0.00 -0.00 -0.03 -0.00 0.01 -0.02 -0.00 -0.03 0.01 -0.01 -0.00 -0.06 -0.08 -0.02 0.17 -0.00 0.06 -0.16 -0.16 -0.08 -0.01 -0.00 -0.00 0.01 0.01 0.00 0.14 0.05 0.03 0.01 0.07 0.00 -0.13 0.00 -0.04 0.17 0.11 0.08 -0.01 -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 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.09 0.05 -0.01 0.10 -0.04 0.02 -0.04 -0.13 -0.04 0.16 -0.09 0.05 -0.00 -0.17 -0.02 -0.17 0.14 -0.04 -0.02 0.26 0.02 -0.00 0.00 -0.01 0.01 0.01 -0.00 0.37 -0.05 -0.24 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.07 0.07 0.01 -0.08 -0.03 -0.03 -0.09 -0.01 -0.02 -0.09 -0.01 -0.04 -0.26 0.17 -0.08 0.09 0.06 0.04 0.09 0.06 0.04 0.04 0.45 0.07 0.03 0.01 0.03 0.02 0.00 0.00 -0.00 -0.01 0.02 0.01 0.02 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.05 -0.02 -0.13 0.11 0.03 0.35 -0.01 0.02 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.24 -0.15 -0.19 0.07 0.05 0.09 -0.13 -0.09 -0.10 0.07 0.08 -0.18 0.05 0.07 -0.24 0.17 0.10 0.27 -0.19 -0.16 0.02 0.00 -0.01 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 0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.08 -0.05 -0.27 0.17 0.18 -0.19 0.00 0.02 -0.04 0.22 0.16 0.22 -0.22 -0.15 -0.08 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 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 0.01 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 -0.01 0.02 0.00 -0.00 0.00 0.00 0.07 -0.08 -0.01 0.05 -0.06 -0.01 -0.06 0.08 0.01 -0.03 0.03 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 -0.38 0.48 0.06 -0.24 0.30 0.04 0.00 0.00 -0.00 0.38 -0.48 -0.06 0.16 -0.20 -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 0.01 -0.03 0.00 -0.00 0.01 -0.01 0.02 -0.02 -0.00 -0.06 -0.11 -0.02 -0.26 0.11 -0.08 -0.04 -0.17 -0.04 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.02 0.30 0.03 0.00 -0.21 -0.03 -0.01 0.15 0.02 0.08 -0.05 0.02 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.07 -0.02 -0.01 0.08 0.04 0.03 0.01 0.17 0.03 0.07 -0.10 0.01 -0.02 -0.03 -0.01 0.24 -0.19 0.06 -0.00 0.20 0.02 0.02 0.00 0.00 0.01 0.00 0.01 -0.03 0.44 -0.15 -0.01 0.00 -0.01 -0.00 -0.00 0.01 0.04 -0.22 -0.04 0.07 -0.21 -0.00 0.13 0.01 0.03 0.12 -0.00 0.06 0.26 -0.19 0.06 0.03 0.08 0.03 0.04 0.09 0.01 -0.00 0.18 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 0.01 -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 -0.01 0.01 0.00 0.00 -0.00 0.00 0.02 -0.01 -0.00 -0.04 0.06 0.01 -0.05 0.06 0.00 0.07 -0.10 -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 -0.10 0.14 0.02 0.29 -0.35 -0.04 -0.00 0.00 0.00 0.27 -0.34 -0.05 -0.45 0.57 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 0.01 -0.02 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.06 -0.07 -0.02 0.03 -0.04 0.01 0.00 0.14 0.02 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.04 0.20 0.01 0.04 -0.08 0.00 0.31 -0.19 0.09 0.05 0.36 0.07 -0.00 0.00 0.01 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.03 -0.04 -0.01 0.08 0.03 0.03 -0.00 -0.01 -0.00 -0.07 0.02 -0.02 -0.34 -0.19 -0.15 -0.04 0.02 -0.01 -0.01 -0.14 -0.02 0.02 0.01 0.00 0.01 0.01 0.01 -0.08 0.31 -0.09 -0.00 0.00 -0.01 -0.00 -0.00 0.02 0.15 -0.08 0.02 -0.28 -0.39 -0.15 -0.04 0.04 0.00 -0.03 0.05 -0.02 0.03 -0.00 0.01 0.00 -0.10 -0.03 -0.01 -0.10 0.00 0.02 -0.05 0.00 -0.01 -0.00 -0.00 0.02 -0.04 0.01 -0.02 -0.00 -0.05 0.03 0.02 0.01 -0.11 -0.11 -0.03 0.14 -0.16 0.03 -0.03 0.24 0.02 -0.02 -0.02 0.03 0.01 0.01 -0.03 0.01 0.31 0.03 0.10 -0.12 0.01 -0.16 0.20 -0.03 0.04 -0.24 -0.02 -0.02 -0.02 0.05 0.00 0.01 -0.02 0.03 0.02 0.02 0.01 0.01 -0.03 0.01 0.01 -0.00 0.00 0.00 -0.02 -0.02 -0.02 0.02 -0.06 -0.06 -0.01 0.09 0.05 0.04 0.05 -0.04 0.02 -0.03 0.07 -0.00 0.10 0.05 0.04 -0.18 0.09 -0.05 -0.03 -0.23 -0.04 0.08 0.05 0.01 0.08 0.06 0.03 -0.00 0.45 -0.14 0.01 0.02 -0.03 -0.02 -0.03 0.05 0.27 -0.12 0.07 0.12 0.01 0.05 -0.12 0.10 0.01 -0.11 0.11 -0.06 0.05 0.01 0.02 0.01 -0.16 -0.05 -0.02 -0.16 0.01 0.03 -0.01 0.01 -0.01 -0.01 -0.01 0.04 -0.02 0.00 -0.05 -0.02 -0.07 0.02 0.10 0.02 0.02 0.02 0.01 -0.01 0.02 -0.00 0.01 -0.03 -0.00 -0.09 -0.09 0.12 0.02 0.03 -0.08 -0.02 -0.03 -0.01 -0.02 0.03 -0.00 0.01 -0.03 -0.00 -0.02 0.02 -0.00 -0.09 -0.08 0.14 0.01 0.02 -0.08 0.08 0.05 0.06 0.06 0.06 -0.11 0.05 0.04 -0.00 0.02 0.02 -0.11 -0.13 -0.11 0.12 0.02 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.00 0.00 0.01 0.03 0.01 0.40 0.29 0.06 0.45 0.36 0.17 -0.04 -0.03 0.04 0.09 0.12 -0.22 -0.09 -0.14 0.30 -0.03 0.03 -0.01 -0.01 0.03 -0.00 0.01 -0.02 -0.00 0.01 -0.02 0.01 -0.02 0.01 -0.01 -0.00 0.02 0.01 -0.00 0.02 -0.00 -0.01 -0.01 -0.00 -0.02 -0.01 -0.01 0.04 -0.05 0.02 -0.07 -0.02 -0.11 0.03 0.14 0.04 0.01 0.01 0.00 0.00 0.01 0.00 0.01 -0.02 -0.00 -0.07 -0.06 0.02 0.03 0.04 -0.10 -0.02 0.00 -0.00 -0.01 0.02 -0.00 0.01 -0.02 -0.00 -0.02 0.01 -0.01 -0.04 -0.05 0.15 -0.02 -0.01 -0.01 0.10 0.07 0.08 -0.06 -0.05 -0.01 -0.03 0.00 -0.15 0.07 0.03 0.22 0.10 0.08 -0.08 0.02 -0.03 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.25 -0.18 -0.10 -0.35 -0.25 -0.30 -0.07 0.04 0.03 -0.13 -0.18 0.47 0.05 0.11 -0.31 -0.00 0.02 0.00 -0.02 0.06 -0.00 0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.02 0.01 -0.00 -0.00 0.02 0.00 -0.00 0.02 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 -0.01 -0.00 -0.02 0.01 0.02 0.00 -0.02 -0.01 -0.01 0.06 -0.06 0.02 0.03 -0.13 -0.00 0.02 0.02 -0.02 -0.00 -0.01 0.02 -0.01 0.08 0.01 0.02 -0.01 0.01 0.11 -0.03 0.04 -0.10 -0.05 -0.04 0.01 0.01 -0.03 0.00 -0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.02 -0.00 -0.00 0.03 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.03 -0.07 0.00 -0.04 0.05 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.04 0.12 -0.00 -0.06 0.03 -0.02 0.03 0.10 0.02 -0.00 -0.01 0.01 0.01 0.00 0.03 -0.11 0.21 -0.02 0.02 0.02 -0.06 -0.00 -0.00 0.01 0.22 -0.01 0.07 -0.35 0.78 -0.04 -0.04 0.03 0.00 -0.03 0.03 -0.02 0.02 0.00 0.01 -0.03 0.11 0.03 -0.02 0.11 -0.02 -0.03 -0.12 -0.03 0.02 0.01 0.01 0.03 -0.17 0.14 -0.17 -0.05 -0.29 0.08 0.34 0.08 -0.00 0.01 0.00 -0.04 0.06 -0.01 -0.01 0.04 0.00 0.10 0.10 -0.15 0.01 -0.01 0.12 -0.01 -0.00 -0.00 -0.01 0.06 0.00 -0.06 -0.05 -0.03 0.01 0.04 0.01 0.05 0.06 -0.19 -0.00 -0.00 0.02 -0.12 -0.08 -0.04 0.02 -0.00 0.13 -0.00 -0.03 0.18 -0.06 -0.04 -0.11 -0.01 -0.00 -0.04 0.03 -0.05 -0.00 0.01 -0.03 -0.00 -0.02 -0.02 -0.01 0.00 -0.00 0.00 0.05 -0.04 0.01 0.05 -0.01 0.02 -0.01 -0.03 -0.01 -0.07 -0.07 0.09 0.08 0.04 0.23 -0.07 0.06 0.05 0.16 0.18 -0.36 -0.03 -0.01 -0.12 -0.04 0.06 0.01 0.19 -0.33 0.03 0.05 -0.07 -0.01 0.04 -0.08 0.02 -0.12 0.06 -0.04 0.00 -0.01 -0.01 -0.00 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 -0.01 -0.03 0.00 0.05 0.01 0.08 0.04 0.02 0.04 -0.11 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.11 -0.01 -0.16 -0.09 -0.06 0.08 0.17 0.05 0.07 -0.05 0.02 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.07 0.01 0.05 0.02 0.02 0.06 0.11 0.04 0.07 0.01 0.03 -0.12 -0.02 -0.05 -0.09 -0.03 -0.04 -0.03 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.01 0.02 0.01 -0.18 0.05 0.02 0.02 -0.03 -0.01 -0.00 -0.03 -0.53 -0.10 -0.21 -0.21 0.15 -0.06 -0.10 0.19 0.05 -0.08 0.21 -0.06 0.38 -0.19 0.12 0.07 -0.09 -0.01 0.05 -0.09 0.03 0.03 0.21 0.04 0.00 0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.00 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 0.02 0.02 -0.04 -0.03 -0.02 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.02 -0.02 -0.00 -0.01 0.07 -0.02 -0.01 -0.04 0.04 0.04 -0.06 -0.02 -0.00 -0.08 -0.02 -0.01 -0.01 0.01 -0.00 0.07 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 0.14 0.11 -0.01 -0.42 -0.30 -0.25 -0.00 0.01 -0.00 -0.07 -0.06 0.05 0.14 0.00 0.75 -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 0.01 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 0.02 0.00 -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 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.05 -0.01 0.13 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -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 -0.03 0.02 -0.02 0.03 -0.01 -0.00 0.01 -0.00 -0.01 0.14 0.65 -0.04 -0.03 -0.61 -0.27 0.10 0.03 -0.28 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.06 -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 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.04 -0.02 0.13 -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 -0.03 0.07 -0.01 -0.49 0.32 -0.31 0.60 -0.27 0.00 0.09 0.04 -0.29 0.00 -0.04 -0.00 0.01 0.02 0.02 0.00 0.03 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.01 0.00 0.00 -0.06 0.09 -0.00 -0.03 0.12 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.03 -0.00 -0.01 0.02 0.02 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 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.02 0.00 -0.02 0.04 -0.00 0.05 -0.14 -0.00 0.11 -0.13 0.02 0.02 -0.07 -0.00 0.07 -0.00 0.00 -0.07 -0.06 -0.02 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.06 0.07 0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.01 -0.02 -0.00 -0.01 -0.35 0.71 -0.04 0.10 -0.08 0.01 -0.11 0.01 0.04 -0.20 0.08 -0.01 0.10 -0.05 -0.04 0.05 -0.14 0.06 0.07 0.36 0.05 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 -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 -0.01 0.06 0.00 -0.00 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 0.06 0.05 -0.05 -0.01 -0.01 -0.02 -0.03 -0.02 -0.03 0.04 0.03 -0.03 -0.01 -0.00 -0.02 -0.04 -0.03 0.02 -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 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.37 0.27 0.14 0.15 0.12 0.04 -0.00 -0.00 0.01 -0.46 -0.43 0.48 -0.06 -0.01 -0.28 -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 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.06 -0.01 0.08 -0.04 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.02 0.01 -0.01 0.03 0.01 0.01 -0.04 -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 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.03 0.00 -0.01 0.00 -0.00 -0.04 0.04 -0.01 0.01 0.06 0.01 -0.00 0.01 -0.00 0.02 0.07 0.02 -0.11 0.03 -0.04 -0.01 -0.00 -0.00 0.01 0.01 0.00 -0.07 0.10 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.01 0.10 -0.21 0.01 0.09 -0.23 -0.05 0.07 -0.25 0.04 -0.28 0.17 -0.09 0.26 -0.32 -0.03 0.21 -0.33 0.12 0.06 0.55 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 -0.01 0.00 -0.00 0.04 0.08 0.03 0.05 -0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.04 0.03 0.02 -0.03 -0.06 -0.02 -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 -0.01 -0.00 -0.06 -0.02 -0.02 0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.05 -0.11 -0.03 -0.07 0.02 -0.02 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 0.18 0.03 0.07 0.03 -0.04 0.01 -0.13 0.36 0.09 -0.08 0.38 -0.07 0.48 -0.29 0.15 0.16 -0.19 -0.02 0.13 -0.20 0.08 0.04 0.35 0.06 0.00 0.00 0.00 -0.08 -0.07 -0.09 0.10 0.03 0.16 0.04 0.13 0.03 -0.04 -0.02 -0.01 0.02 0.03 0.01 -0.03 0.01 -0.01 0.02 0.01 0.04 -0.03 -0.02 0.00 0.08 -0.00 0.02 -0.13 0.09 -0.03 -0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.01 0.01 0.00 0.01 0.00 0.03 0.01 0.01 -0.04 -0.01 -0.00 -0.02 -0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.16 -0.15 0.02 0.04 0.01 0.02 -0.05 -0.02 -0.02 0.05 0.02 0.02 0.01 -0.00 0.00 -0.01 -0.03 -0.01 0.03 -0.01 0.01 -0.10 -0.07 -0.07 0.11 0.08 0.03 -0.39 0.61 -0.03 -0.06 -0.05 0.05 -0.01 -0.00 -0.06 -0.30 0.08 -0.09 0.10 -0.21 0.01 -0.04 0.10 0.03 -0.02 0.11 -0.02 0.11 -0.07 0.03 -0.07 0.09 0.01 -0.06 0.10 -0.03 -0.01 -0.12 -0.02 -0.00 -0.00 -0.00 -0.08 -0.16 -0.11 0.10 0.04 0.16 0.06 0.23 0.06 0.03 -0.00 0.00 -0.02 -0.03 -0.01 0.03 -0.01 0.01 -0.05 -0.05 0.10 -0.01 -0.02 0.07 -0.04 -0.02 -0.01 0.15 -0.09 0.04 0.00 0.01 0.00 0.04 0.01 0.01 0.10 0.09 -0.08 -0.01 0.00 -0.08 0.02 0.02 -0.02 -0.04 -0.02 -0.04 -0.03 -0.02 -0.02 0.04 0.04 -0.01 0.02 0.01 0.04 -0.19 0.21 -0.02 -0.06 -0.01 -0.02 0.07 0.01 0.03 -0.08 -0.03 -0.03 -0.01 0.01 -0.00 0.01 0.03 0.01 -0.02 0.01 -0.01 -0.11 -0.07 -0.08 0.01 0.01 -0.01 0.35 -0.50 0.01 0.08 0.07 -0.04 0.03 0.01 0.09 0.34 -0.09 0.10 -0.11 0.20 -0.01 0.03 -0.09 -0.03 0.00 -0.09 0.02 -0.08 0.06 -0.02 0.05 -0.08 0.00 0.04 -0.08 0.01 -0.00 0.05 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.06 0.03 0.01 0.06 0.02 0.07 0.02 0.01 0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.00 0.16 0.15 -0.15 -0.02 0.01 -0.19 -0.01 -0.00 -0.01 0.05 -0.03 0.01 -0.00 0.00 0.00 0.01 0.01 0.01 -0.18 -0.15 0.12 -0.01 -0.06 0.30 -0.04 -0.04 0.04 0.13 0.10 0.06 0.08 0.06 0.01 -0.10 -0.08 -0.01 -0.06 -0.03 -0.11 -0.07 0.07 -0.01 -0.02 -0.00 -0.01 0.03 0.01 0.01 -0.03 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.08 -0.05 -0.06 0.33 0.25 0.12 0.17 -0.21 -0.02 -0.37 -0.33 0.26 -0.04 -0.03 -0.02 0.12 -0.03 0.04 -0.04 0.08 -0.01 0.01 -0.03 -0.01 0.00 -0.03 0.01 -0.02 0.02 -0.01 0.02 -0.03 -0.00 0.01 -0.03 0.01 -0.00 0.02 0.00 0.01 0.00 0.00 0.01 0.01 0.04 -0.03 -0.01 -0.06 -0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.01 0.14 -0.10 -0.07 -0.04 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.10 0.08 0.01 0.01 -0.02 0.18 -0.01 0.02 -0.14 -0.05 -0.03 -0.10 0.02 0.02 -0.07 0.04 0.03 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.51 -0.35 -0.35 0.46 0.35 0.10 0.04 -0.05 -0.01 0.07 0.06 -0.04 -0.02 -0.01 -0.08 0.01 -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 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.19 -0.14 -0.09 0.16 0.14 -0.08 0.00 -0.01 0.01 0.01 -0.00 0.00 0.03 0.05 0.02 -0.04 -0.00 -0.02 0.22 0.16 -0.02 -0.18 -0.16 0.10 -0.13 -0.12 0.15 0.07 0.06 -0.00 0.07 0.06 -0.02 -0.01 -0.02 0.11 -0.02 0.00 -0.14 0.00 0.01 -0.00 0.03 -0.04 0.01 -0.06 -0.05 -0.03 0.02 0.05 0.01 0.01 -0.03 0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.02 -0.01 -0.06 0.31 0.24 0.08 -0.14 0.14 0.03 0.19 0.17 -0.11 0.12 0.02 0.55 -0.06 -0.01 -0.02 0.02 -0.03 0.00 -0.03 0.05 -0.01 -0.03 0.05 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 0.03 0.02 0.01 -0.01 -0.08 -0.02 0.01 -0.01 0.00 -0.05 -0.03 -0.03 0.04 0.03 -0.02 0.03 -0.01 0.01 -0.13 0.05 -0.04 -0.15 -0.20 -0.08 0.37 -0.05 0.13 0.06 0.04 -0.00 -0.04 -0.03 0.02 -0.04 -0.03 0.03 0.01 0.01 -0.00 0.02 0.01 -0.00 -0.00 -0.01 0.03 -0.00 0.00 -0.03 0.05 -0.08 0.01 -0.23 0.26 -0.05 0.29 0.08 0.12 -0.15 -0.18 -0.08 -0.13 0.17 -0.03 -0.00 0.06 0.01 -0.01 0.02 -0.00 0.02 0.01 -0.00 0.06 0.04 0.01 -0.22 0.31 0.00 0.06 0.05 -0.04 0.02 0.00 0.11 0.29 0.06 0.10 -0.02 -0.08 -0.02 0.08 -0.18 -0.01 0.07 -0.18 0.02 -0.08 0.08 -0.02 -0.01 -0.06 0.01 0.01 -0.06 -0.02 -0.01 0.04 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.05 -0.01 -0.03 0.12 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.05 -0.03 -0.04 -0.12 -0.08 -0.06 0.17 0.13 -0.02 0.04 0.02 0.07 -0.09 -0.07 -0.03 0.02 0.02 -0.02 0.05 0.05 -0.06 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 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 -0.15 -0.12 -0.03 0.45 0.33 0.19 0.02 -0.03 0.00 -0.16 -0.15 0.18 0.19 0.06 0.60 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.00 0.01 -0.01 0.01 -0.00 0.01 -0.00 -0.00 0.01 0.01 0.00 0.02 0.00 -0.01 -0.01 -0.01 -0.01 -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 0.00 -0.01 0.00 -0.12 -0.07 -0.18 -0.18 -0.15 0.03 0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 0.02 0.01 0.02 -0.01 0.01 0.07 0.06 -0.04 0.03 -0.00 0.16 0.21 0.17 -0.03 0.02 0.01 0.02 0.09 0.07 0.00 -0.04 -0.04 0.09 -0.03 -0.02 -0.01 -0.01 0.01 -0.00 -0.02 -0.01 -0.01 -0.00 -0.03 -0.00 -0.01 0.03 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.01 0.00 0.52 0.37 0.29 -0.10 -0.07 -0.08 -0.04 0.05 0.01 0.22 0.20 -0.19 -0.09 -0.03 -0.31 0.03 -0.00 0.01 -0.00 -0.02 -0.00 -0.02 0.03 -0.02 -0.03 0.02 0.01 -0.04 0.01 -0.01 -0.00 -0.03 0.01 0.00 -0.02 -0.01 -0.01 -0.03 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 0.01 0.00 0.02 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.01 -0.07 -0.00 -0.02 0.06 -0.00 -0.03 -0.02 -0.03 -0.01 -0.00 -0.01 -0.04 0.05 0.00 -0.00 -0.00 -0.00 -0.09 -0.17 -0.05 -0.15 0.08 -0.05 0.04 0.03 -0.00 -0.00 -0.01 0.03 0.00 -0.00 0.01 0.00 0.00 -0.00 0.03 0.02 0.00 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.06 -0.03 0.02 0.13 0.03 0.05 0.00 0.26 0.04 0.10 -0.20 0.01 0.07 0.03 0.03 -0.05 0.03 -0.01 -0.02 -0.05 -0.01 0.10 0.07 0.05 -0.04 -0.03 -0.02 0.31 -0.36 -0.03 0.07 0.06 -0.06 -0.02 -0.01 -0.06 -0.21 0.00 -0.08 0.03 0.17 0.03 0.15 -0.20 0.12 0.20 -0.19 -0.04 0.28 -0.09 0.09 0.03 0.19 -0.06 -0.03 0.17 0.11 0.07 0.26 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 0.05 0.03 0.01 0.01 -0.02 0.00 -0.07 0.02 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.04 0.01 -0.01 0.06 0.01 0.03 -0.01 -0.05 -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 -0.03 -0.02 -0.01 -0.15 -0.02 -0.06 -0.06 0.04 -0.02 0.22 -0.00 0.08 -0.04 0.01 -0.01 -0.01 0.01 -0.00 0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.06 -0.07 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.73 0.03 0.25 0.12 -0.34 0.00 0.01 -0.04 0.00 0.01 -0.04 -0.00 0.04 -0.01 0.01 -0.11 0.22 -0.02 -0.12 0.22 -0.01 0.07 0.13 0.04 -0.00 -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 0.03 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.01 -0.03 -0.00 -0.01 -0.08 -0.01 0.02 -0.06 0.00 -0.04 -0.02 -0.02 -0.01 -0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.05 0.09 -0.01 0.10 0.19 0.06 -0.06 -0.12 -0.04 0.02 -0.08 -0.00 -0.03 0.18 0.01 0.04 -0.04 0.01 -0.01 -0.03 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 -0.00 -0.03 -0.02 0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.12 -0.08 -0.06 0.24 -0.39 0.04 -0.18 0.31 -0.09 -0.22 0.28 0.03 -0.37 0.10 -0.11 0.06 0.24 -0.07 -0.02 0.21 0.14 0.07 0.23 0.05 0.01 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 -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 0.01 -0.13 0.06 0.03 0.12 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.08 0.00 0.49 -0.05 -0.03 -0.07 -0.14 -0.03 -0.46 -0.02 -0.02 0.02 -0.05 -0.04 -0.03 -0.05 -0.05 0.08 0.06 0.05 -0.01 -0.02 0.02 -0.00 0.01 0.02 0.01 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.39 0.28 0.25 0.15 0.11 0.05 0.05 -0.03 -0.02 0.18 0.16 -0.16 0.07 0.05 0.03 0.03 -0.01 0.01 0.02 -0.04 0.00 -0.03 0.04 -0.02 -0.04 0.07 0.01 -0.07 0.02 -0.05 0.01 0.02 -0.01 0.00 0.02 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.04 -0.04 -0.01 -0.01 -0.00 -0.00 0.01 -0.02 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.04 -0.07 -0.00 0.10 -0.00 0.03 0.01 0.02 0.00 0.01 0.01 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 0.00 -0.02 0.01 0.01 0.01 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.03 0.09 -0.01 -0.06 -0.05 -0.03 0.01 0.02 0.01 -0.01 -0.02 -0.01 -0.01 0.01 -0.00 -0.03 0.03 -0.00 -0.00 -0.07 -0.01 -0.05 -0.03 -0.02 -0.02 -0.02 -0.00 -0.36 0.45 0.03 -0.04 -0.03 0.03 -0.01 -0.01 0.00 -0.21 -0.01 -0.07 -0.00 0.01 -0.00 0.09 -0.18 0.04 0.11 -0.14 -0.02 0.21 -0.05 0.04 -0.00 0.37 -0.09 -0.10 0.34 0.14 0.13 0.36 0.09 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.02 -0.00 -0.01 0.02 -0.00 -0.02 -0.01 -0.01 -0.01 -0.01 0.01 0.03 -0.05 0.00 -0.03 -0.04 -0.01 0.01 -0.03 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 -0.02 0.02 0.01 0.02 0.01 0.01 0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.00 -0.05 0.07 -0.01 0.04 0.07 0.02 -0.06 -0.02 -0.02 0.01 -0.02 0.00 0.03 -0.00 0.01 -0.05 0.00 -0.03 0.01 0.04 0.01 -0.08 -0.06 -0.04 -0.05 -0.04 -0.01 -0.18 0.20 0.01 -0.06 -0.05 0.05 -0.02 -0.01 0.01 0.19 -0.03 0.05 0.03 -0.01 0.01 0.30 0.03 0.46 0.52 -0.08 -0.14 0.02 -0.05 0.14 -0.10 -0.26 0.08 0.01 -0.24 -0.17 -0.06 -0.16 -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 -0.01 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 0.02 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 0.00 0.00 -0.00 -0.01 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 -0.38 0.31 -0.03 0.32 -0.32 0.15 -0.25 -0.07 0.67 -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 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.10 0.08 0.04 0.02 0.02 -0.03 0.01 -0.02 -0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.02 -0.07 -0.04 -0.04 0.05 -0.00 -0.01 0.07 -0.12 -0.08 -0.10 -0.09 -0.06 -0.08 -0.03 -0.04 0.10 0.08 0.06 0.02 -0.02 0.03 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.00 0.00 0.47 0.35 0.22 0.29 0.22 0.06 -0.09 0.11 0.01 0.30 0.28 -0.27 0.09 0.08 -0.05 0.02 -0.01 0.00 0.01 -0.00 0.00 0.11 0.01 0.16 0.19 -0.05 -0.05 0.01 -0.02 0.07 -0.02 -0.01 0.01 -0.02 0.00 -0.03 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 0.00 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 -0.01 0.01 0.00 -0.01 0.01 -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 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.00 -0.01 -0.02 -0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.04 -0.03 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.04 -0.04 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 0.01 -0.01 0.01 -0.00 0.01 0.39 0.18 0.11 -0.30 -0.02 -0.26 -0.04 0.46 0.37 0.21 -0.12 0.19 0.14 0.37 -0.07 -0.17 -0.04 -0.00 -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 0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.02 -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 -0.01 0.01 -0.00 0.02 0.01 0.01 -0.02 -0.01 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.02 0.00 0.03 -0.04 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.12 -0.01 0.04 0.01 -0.00 0.00 0.09 -0.36 -0.03 0.05 0.24 -0.02 0.25 0.02 -0.38 0.44 0.11 -0.10 0.26 0.04 0.38 -0.13 -0.34 -0.08 -0.00 0.00 -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 -0.02 -0.00 0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.03 -0.00 0.01 0.02 0.00 -0.00 0.02 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 0.03 -0.05 0.01 -0.02 -0.03 -0.01 0.03 -0.00 0.01 -0.02 0.03 -0.00 -0.01 -0.01 -0.01 -0.02 -0.04 0.01 0.00 -0.03 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 0.13 -0.15 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.09 0.02 -0.03 -0.03 0.02 -0.01 0.23 0.10 0.39 0.40 0.47 -0.13 -0.31 0.13 -0.32 -0.05 0.16 -0.03 -0.07 0.15 0.02 0.07 0.20 0.05 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.01 0.02 -0.07 -0.00 -0.03 0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.04 -0.00 0.06 0.01 0.02 -0.01 -0.01 -0.00 -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 -0.01 0.06 -0.00 -0.05 -0.07 -0.03 -0.00 0.15 0.02 0.06 -0.08 0.01 0.02 -0.01 0.01 0.04 -0.05 0.01 -0.01 0.04 0.00 0.01 0.00 0.01 0.01 0.01 0.00 -0.25 0.32 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.00 -0.01 0.07 0.01 -0.14 0.33 -0.05 -0.17 0.35 0.02 -0.48 0.14 -0.18 0.08 -0.21 0.04 0.10 -0.20 -0.02 -0.10 -0.28 -0.07 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.02 0.01 0.01 -0.02 0.00 0.03 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.04 0.00 -0.13 -0.01 -0.04 -0.04 -0.02 -0.02 0.02 0.02 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 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.05 0.02 -0.01 0.13 -0.03 0.04 -0.03 0.08 0.00 -0.11 0.05 -0.04 0.08 -0.11 0.02 0.02 -0.02 0.01 0.00 -0.04 -0.00 0.01 0.00 0.01 0.01 0.01 0.00 -0.16 0.20 -0.00 -0.01 -0.01 0.01 0.00 -0.00 0.01 0.65 0.00 0.21 -0.10 0.27 -0.00 -0.11 0.12 -0.10 -0.15 0.09 0.03 -0.12 0.03 -0.04 -0.07 0.21 -0.05 -0.10 0.20 0.04 0.10 0.28 0.07 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 -0.07 -0.04 -0.14 -0.03 -0.01 -0.07 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 0.03 0.02 0.23 0.16 0.11 -0.07 -0.06 0.05 -0.14 -0.12 0.08 -0.14 -0.11 -0.01 0.19 0.16 -0.08 -0.03 -0.02 -0.04 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.24 0.15 0.32 0.26 0.18 0.17 0.04 -0.04 -0.00 -0.18 -0.19 0.36 0.06 -0.01 0.45 -0.03 0.00 -0.01 0.00 -0.02 -0.00 0.01 -0.01 0.01 0.01 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.01 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 0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.01 -0.15 0.07 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 0.03 0.02 0.01 -0.15 -0.13 0.10 -0.00 -0.01 0.04 0.01 -0.01 0.12 -0.04 -0.00 -0.23 0.06 0.08 -0.22 0.09 0.01 0.43 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.12 -0.10 0.07 0.05 0.07 -0.24 0.01 -0.01 0.00 -0.15 -0.12 -0.01 -0.12 0.00 -0.67 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 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 -0.07 -0.07 -0.02 -0.05 0.04 -0.01 -0.01 -0.07 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.06 -0.00 0.02 -0.04 0.00 -0.20 -0.20 -0.10 -0.23 -0.09 -0.10 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.05 0.19 0.02 0.09 0.13 0.05 0.42 -0.02 0.16 0.23 0.42 0.14 -0.19 -0.15 -0.09 0.03 0.00 0.01 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.16 0.17 0.03 0.00 0.00 -0.00 0.00 0.00 0.00 0.16 -0.03 0.03 -0.29 -0.07 -0.12 -0.02 0.05 -0.03 -0.04 0.05 0.02 -0.11 0.05 -0.03 0.03 -0.00 0.01 0.03 0.00 0.01 -0.02 -0.12 -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 -0.03 -0.02 -0.01 0.03 0.00 0.01 -0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.08 -0.04 0.02 0.07 -0.16 0.01 0.12 -0.13 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 0.03 0.03 0.01 -0.19 0.35 -0.03 -0.24 0.15 -0.07 -0.01 0.18 0.02 0.17 -0.29 0.03 0.01 -0.03 0.00 0.01 -0.03 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.16 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.53 -0.06 -0.19 -0.09 0.28 0.00 -0.09 0.08 -0.09 -0.13 0.07 0.03 -0.02 -0.02 -0.01 0.03 0.13 -0.04 -0.01 0.11 0.07 0.03 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 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 -0.09 -0.02 -0.03 -0.02 -0.03 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 0.26 0.20 0.00 -0.03 -0.03 0.04 0.26 0.21 0.01 -0.25 -0.19 -0.10 -0.22 -0.19 0.09 0.13 0.09 0.09 0.05 0.03 0.01 -0.00 -0.00 -0.00 -0.01 -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 -0.27 -0.17 -0.31 0.28 0.20 0.12 0.02 -0.05 0.01 0.12 0.13 -0.31 0.10 0.10 -0.18 0.06 -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 0.02 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.01 0.00 -0.24 -0.18 -0.07 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.08 -0.01 -0.02 -0.11 -0.02 -0.04 0.04 0.06 0.02 0.06 0.01 0.02 -0.01 -0.00 0.01 -0.03 -0.02 0.00 0.00 0.00 -0.01 -0.03 -0.02 -0.00 0.03 0.02 0.01 0.02 0.02 -0.01 -0.01 -0.01 -0.01 0.44 0.32 0.13 -0.03 -0.04 -0.01 -0.06 -0.03 -0.03 -0.05 -0.05 -0.03 0.02 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.02 0.04 -0.03 -0.02 -0.01 0.19 -0.39 0.07 -0.01 -0.01 0.03 -0.01 -0.01 0.02 0.55 -0.01 0.18 0.04 0.00 0.02 0.00 -0.01 0.00 0.01 -0.01 -0.00 0.02 -0.01 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 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 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.04 -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 -0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.01 0.00 0.09 0.12 0.61 0.46 0.24 -0.36 -0.40 0.15 -0.13 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 0.01 -0.02 -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 -0.00 -0.00 -0.00 0.47 0.18 -0.35 0.13 0.06 0.64 -0.11 -0.41 -0.10 0.00 0.00 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 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 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 -0.09 -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 -0.01 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.12 0.14 0.68 -0.52 -0.27 0.39 -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 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 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 -0.09 -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 -0.55 -0.22 0.39 0.15 0.07 0.68 0.02 0.05 -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 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -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 -0.03 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 0.03 0.06 0.31 0.21 0.11 -0.18 0.80 -0.31 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 0.01 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 -0.00 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 -0.12 -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 0.24 0.09 -0.19 0.05 0.01 0.26 0.23 0.83 0.20 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.04 -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 -0.00 -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 0.72 0.57 0.37 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.02 -0.04 0.01 -0.00 0.05 0.04 0.12 0.03 -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 0.01 0.01 -0.02 0.02 0.01 0.02 -0.06 -0.05 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 -0.01 -0.01 0.03 -0.06 -0.09 0.29 -0.00 -0.00 -0.00 -0.17 -0.11 -0.25 0.68 0.56 -0.14 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -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 -0.04 -0.04 -0.02 -0.06 -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 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.03 -0.08 -0.10 -0.14 0.49 0.00 0.00 0.00 0.45 0.28 0.65 0.09 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.07 0.02 0.01 0.03 0.03 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 -0.01 -0.02 0.05 -0.15 -0.22 0.75 -0.00 -0.00 -0.00 -0.22 -0.14 -0.33 -0.33 -0.27 0.07 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.07 -0.04 -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 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.83 0.41 0.37 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.03 -0.08 -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 -0.26 -0.32 0.90 0.00 0.00 -0.01 0.00 0.00 0.00 0.06 0.04 0.08 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.07 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.99 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 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 16 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 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 31 32 33 34 35 36 37 38 39 40 17 16 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 31.97207 15.99491 15.99491 15.99491 15.99491 15.99491 14.00307 14.00307 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 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 412.03567 1.0 0.00168 0.00204 -0.00165 0.99983 -0.0182 -0.00207 0.0182 0.99983 asymmetric 1 0.01456 0.00486 0.00449 0.30347 0.10129 0.09356 743278.1 17.95 28.00 53.28 72.03 97.49 121.86 128.46 142.97 183.72 186.89 212.33 224.74 247.57 266.24 289.09 301.72 309.04 320.19 336.22 366.02 382.96 387.79 425.13 474.19 488.36 492.85 515.31 540.79 584.68 615.34 623.01 698.92 743.55 797.93 819.68 825.92 835.07 881.35 902.36 922.01 954.16 966.16 992.65 1002.83 1009.81 1052.72 1078.69 1082.90 1106.03 1117.77 1136.68 1187.15 1222.85 1240.71 1257.63 1322.51 1343.47 1389.84 1418.10 1445.09 1452.66 1461.81 1484.61 1515.06 1547.36 1572.47 1599.77 1658.53 1677.88 1682.70 1686.00 1692.80 1733.33 1749.08 1791.26 1827.28 1836.11 1847.63 1903.86 1909.42 1947.58 1961.38 1963.10 1970.54 2064.40 2087.03 2114.27 2119.32 2121.63 2121.96 2127.68 2128.32 2136.60 2155.87 2181.10 2191.71 2259.67 2279.76 2333.71 2409.12 2417.44 4393.24 4396.20 4510.34 4515.44 4547.58 4552.18 4581.57 4604.25 4627.84 4635.18 4655.10 4711.89 5148.25 0.283100 0.307247 0.308192 0.227214 -2104.481417 -2104.457270 -2104.456326 -2104.537303 192.801 90.436 170.432 0.000 0.000 0.000 0.889 2.981 43.939 0.889 2.981 35.967 191.023 84.474 90.526 1 0.593 1.987 7.571 2 0.593 1.986 6.688 3 0.594 1.982 5.412 4 0.595 1.978 4.815 5 0.598 1.970 4.217 6 0.601 1.960 3.779 7 0.602 1.957 3.676 8 0.604 1.950 3.467 9 0.611 1.926 2.981 10 0.612 1.923 2.948 11 0.617 1.905 2.703 12 0.620 1.896 2.595 13 0.626 1.877 2.413 14 0.631 1.860 2.277 15 0.638 1.839 2.125 16 0.642 1.826 2.046 17 0.645 1.818 2.003 18 0.648 1.807 1.938 19 0.654 1.789 1.850 20 0.665 1.755 1.700 21 0.672 1.735 1.621 22 0.674 1.729 1.599 23 0.690 1.682 1.442 24 0.712 1.616 1.262 25 0.719 1.597 1.215 26 0.722 1.590 1.200 27 0.733 1.558 1.130 28 0.747 1.522 1.056 29 0.771 1.456 0.940 30 0.789 1.410 0.866 31 0.794 1.398 0.849 32 0.842 1.282 0.695 33 0.872 1.213 0.617 34 0.910 1.130 0.535 35 0.926 1.097 0.505 36 0.930 1.087 0.497 37 0.937 1.074 0.485 38 0.972 1.005 0.429 0.507858e+26 25.705742 59.189659 0.954598e+10 9.979821 22.979386 0.100000e+01 0.000000 0.000000 0.328743e+09 8.516856 19.610786 0.161832e+08 7.209066 16.599487 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5652 -5.5329 1.1228 5.8586 -126.1361 -160.1484 -184.8444 9.2525 -4.1437 0.7278 30.9069 -3.1054 -27.8014 9.2525 -4.1437 0.7278 -141.6787 -38.5411 -8.5698 67.5092 -170.4066 -4.6485 31.1454 -11.3498 17.8073 -0.2441 -9753.8690 -2585.1924 -1815.8099 180.7485 43.8793 -107.8197 4.2970 34.5959 13.9605 -1824.8084 -2121.7486 -741.4039 -39.0016 -27.4965 58.2840 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2104.7645171 3.975E-9 8.397E-5 0.2830997 0.3072474 -2104.4572697 -2104.4563255 -2104.5373034 23.2532803,-3.0181082,-20.235172,-6.6759488,-2.2887132,-2.8184557 C01 [X(C14H13Cl1N6O5S1)] -0.5699414 -2.2272917 -0.1649194 -0.6583388 0.3641565 -0.402661 0.3248021 -0.2172702 0.2193015 -0.3855858 0.2377886 -0.3019795 3.9173071 0.0361494 -0.3456661 -0.0812315 3.6811019 0.309516 -0.6410769 0.5469423 3.3504865 -1.1961672 -0.10513 -0.3368455 0.0365391 -0.8848226 -0.056564 -0.2164805 -0.3443167 -1.6550371 -1.1022885 0.3888426 0.0806464 0.228416 -1.8268951 0.0381112 0.0634373 0.2069173 -0.8875772 -1.9446942 0.5760915 -0.5126018 0.4527901 -1.2050432 0.3843986 -0.4428328 0.2491722 -0.7783802 -0.7679112 -0.3055981 -0.0491344 -0.4906921 -2.5110026 0.3160756 -0.0067423 0.4034482 -0.5133326 -1.456829 -1.1282062 -0.0917924 -0.9279076 -1.983749 0.0501541 -0.165439 -0.0470162 -0.4689881 0.2959926 -0.2142444 -0.1167644 -0.3803814 0.1998317 -0.0838654 -0.2366707 0.0681544 -0.6881887 -1.520034 0.766688 0.0169051 0.7962274 -0.9152526 -0.1866425 -0.2578842 0.0749704 -0.9329905 -2.1480981 -0.1930648 0.1710827 -0.736364 -1.8975865 0.2160909 0.0030867 -0.08222 -0.8093158 -2.9775658 0.1844569 -0.7309696 -0.3766048 -0.7107869 0.0561656 -0.7225184 0.1531829 -0.7293647 -1.6503623 0.1872859 -0.446646 0.5042866 -1.4418521 0.4169207 -0.6319971 0.3450224 -0.6153849 -2.1241817 -0.1179753 -0.5445619 -0.3578941 -0.9346018 0.0285116 -0.5724809 0.0894228 -0.5942363 -0.7991088 0.1741478 -0.0805987 0.5853305 -0.7674253 -0.3017576 0.5091974 -0.4470013 -0.9595016 0.9172961 -0.3766089 0.387006 -0.259962 0.3829594 -0.2062786 0.8840308 -0.5234548 0.5079195 1.2701836 -0.7300183 0.5046865 -0.8809634 0.7151791 0.0355797 -0.0145661 0.243091 1.3538589 0.1123405 -0.104667 0.0069862 -0.0440011 0.0411606 0.0308281 0.1285205 -0.0832223 0.1378743 -0.3411925 0.0442604 -0.1873517 0.089201 -0.1955213 0.1815878 -0.1090636 0.1089188 -0.0630918 -0.1028374 -0.0144865 0.1596263 -0.0902719 -0.151891 -0.0959236 -0.0763004 0.0704307 -0.0686879 -0.0102238 -0.1036874 -0.0212249 -0.0391488 -0.050767 0.1047999 0.180744 -0.0261908 0.2071148 3.4610151 -0.5159233 0.9310491 1.0876488 2.3131289 -0.3708778 0.6502357 -0.3341049 0.8242658 2.7962419 -0.1318597 0.7747992 -0.4500447 1.4315484 -0.3781331 0.9391166 -0.2926883 0.7915209 1.3975857 0.3253973 0.3030542 0.123216 2.9501297 -0.5458474 0.3901567 -0.5320888 0.6127351 2.2438356 0.9471543 0.445407 0.8822708 2.3296786 -0.1598217 0.5141284 -0.1308549 0.5627892 -0.6749931 -0.547088 0.0319746 -0.4716237 -1.5441953 0.1092719 -0.01223 0.0984645 -0.3536469 0.7100876 0.5146386 0.0144143 0.3500688 0.7993876 0.016552 0.0479231 0.0827672 0.3364275 0.3418019 0.0249004 -0.0108204 0.2326028 1.179846 -0.1233635 -0.064026 -0.1949802 0.380145 0.1940318 0.0206767 -0.0047877 0.0100259 0.1935661 -0.0089375 -0.0357762 0.0203289 0.1543203 0.1459905 0.0418493 0.0021311 0.0483757 0.1562358 -0.0465336 0.0098267 -0.0508433 0.0368491 1.1906063 -0.0270028 0.2005834 -0.1892685 0.2557604 0.0459173 0.4279966 0.082681 0.3614505 0.1164589 0.0437298 -0.069942 0.0434072 0.1687736 0.0100803 -0.072921 0.0118996 0.0292814 0.0457886 0.1113847 0.0088181 0.114786 0.096412 -0.0207258 0.0097192 -0.0215531 0.1360022 0.1866137 -0.0203468 -0.0508302 -0.0006436 0.4046399 -0.0255825 -0.0557732 -0.028842 0.3890881 0.0655882 0.0257602 -0.07405 0.0197528 0.1310907 0.037642 -0.0778146 0.0402245 0.2058564 -0.0548908 -0.0951036 0.0716504 0.0404057 -0.0058394 -0.0708761 0.0895181 -0.0726234 0.0343345 0.0329478 -0.1269449 0.0051398 -0.0421106 0.0379042 0.0377842 -0.068895 -0.041411 -0.1079321 0.0496464 0.0498779 -0.0423079 0.0039493 -0.1029908 0.0597168 -0.0294731 0.0775092 0.101088 0.1177609 0.0287557 -0.0377562 -0.0623656 -0.0508813 -0.0295446 -0.0069467 0.072933 -0.11787 -0.0028993 0.1092562 0.0933762 -0.0295476 -0.0751795 -0.0011847 0.119961 -0.0196238 0.0253567 -0.0765044 -0.1075043 -0.0520239 -0.0630753 0.0052188 0.0074541 -0.0641043 -0.0112339 0.1067411 449.414222|-56.205672|373.482409|55.7312967|-13.6331693|322.6030124 -0.000016073 0.000032474 -0.000026490 -0.000015872 0.000196687 -0.000040401 0.000015422 0.000028027 0.000026973 -0.000001250 -0.000067219 0.000006543 -0.000041704 0.000017136 -0.000108108 0.000143762 0.000119436 -0.000030016 -0.000023442 -0.000126917 0.000097161 -0.000075196 0.000034492 -0.000079888 0.000141950 -0.000067694 -0.000065464 0.000013886 -0.000198073 0.000063881 -0.000078786 0.000060114 0.000102453 0.000141557 0.000024664 0.000089093 0.000149561 -0.000162082 -0.000016321 0.000082807 -0.000097657 -0.000264070 0.000034935 -0.000033004 -0.000016953 -0.000084950 0.000113697 0.000272128 0.000094924 -0.000088091 0.000101370 0.000035891 -0.000037319 0.000069672 -0.000043755 0.000031053 -0.000036260 -0.000035886 0.000005153 -0.000019454 0.000099919 0.000030408 0.000155252 -0.000032276 0.000034478 -0.000033522 -0.000201373 -0.000132050 -0.000070076 -0.000131437 0.000209274 -0.000076456 0.000032991 -0.000017863 0.000011036 -0.000277599 -0.000037679 -0.000072814 -0.000068353 0.000156176 -0.000087230 -0.000027423 0.000026163 -0.000035272 -0.000009835 0.000004168 -0.000000728 -0.000038591 0.000047676 -0.000006233 0.000008395 0.000009531 -0.000008641 0.000000202 0.000003185 0.000019671 0.000040926 0.000008029 -0.000013684 0.000007986 -0.000010086 0.000001714 0.000038221 -0.000027143 0.000008836 0.000069577 0.000008492 -0.000021372 0.000026502 -0.000004449 0.000006667 0.000006315 -0.000031028 0.000021851 0.000003331 -0.000033024 0.000047088 0.000014742 -0.000029134 0.000028062 399.70499999999976 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6538,1.171,-2.3463;1.4849,1.4818,1.0292;2.2544,1.4069,2.2681;1.0874,2.7891,.5088;.9217,-1.3498,1.7545;-3.6586,2.2937,-.612;-5.5904,-1.9531,-.2915;3.4448,-.2396,-.0211;2.8233,-.3814,-2.1966;.0107,.6891,1.2316;-1.2744,-1.2691,1.1823;-2.4598,.5442,.301;-3.4273,-1.6256,.4642;2.3305,.5842,-.2032;3.713,-.7968,-1.271;1.9964,.4357,-1.5474;4.1989,-.5448,1.0845;4.7995,-1.6723,-1.4161;5.251,-1.4052,.9447;5.5624,-1.9725,-.3131;-.0468,-.6834,1.4074;-2.4408,-.7464,.6233;-3.5872,1.0045,-.2561;-4.5441,-1.1392,-.0888;-4.6898,.1912,-.4794;-2.4973,3.1326,-.3935;-5.4782,-3.3442,.0904;3.9143,-.0818,2.0142;4.9992,-2.089,-2.3942;-.8123,1.1218,.7749;5.841,-1.6428,1.8195;6.4032,-2.6486,-.4026;-1.293,-2.2641,1.3752;-5.5988,.5627,-.9281;-1.6449,2.7615,-.9632;-2.2529,3.1795,.6684;-2.7915,4.1153,-.7551;-5.3033,-3.4352,1.1629;-4.6764,-3.831,-.4658;-6.4385,-3.7825,-.1728; Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H13ClN6O5S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.70499999999976 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6538,1.171,-2.3463;1.4849,1.4818,1.0292;2.2544,1.4069,2.2681;1.0874,2.7891,.5088;.9217,-1.3498,1.7545;-3.6586,2.2937,-.612;-5.5904,-1.9531,-.2915;3.4448,-.2396,-.0211;2.8233,-.3814,-2.1966;.0107,.6891,1.2316;-1.2744,-1.2691,1.1823;-2.4598,.5442,.301;-3.4273,-1.6256,.4642;2.3305,.5842,-.2032;3.713,-.7968,-1.271;1.9964,.4357,-1.5474;4.1989,-.5448,1.0845;4.7995,-1.6723,-1.4161;5.251,-1.4052,.9447;5.5624,-1.9725,-.3131;-.0468,-.6834,1.4074;-2.4408,-.7464,.6233;-3.5872,1.0045,-.2561;-4.5441,-1.1392,-.0888;-4.6898,.1912,-.4794;-2.4973,3.1326,-.3935;-5.4782,-3.3442,.0904;3.9143,-.0818,2.0142;4.9992,-2.089,-2.3942;-.8123,1.1218,.7749;5.841,-1.6428,1.8195;6.4032,-2.6486,-.4026;-1.293,-2.2641,1.3752;-5.5988,.5627,-.9281;-1.6449,2.7615,-.9632;-2.2529,3.1795,.6684;-2.7915,4.1153,-.7551;-5.3033,-3.4352,1.1629;-4.6764,-3.831,-.4658;-6.4385,-3.7825,-.1728; oldchk=opt-b3lyp-pople.chk #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 imazosulfuron CONF193 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 32 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 715 A 688 A 688 1107 715 106 106 2952.2910385684 40 40 40 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 -0.0485832339 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.490204 0.000000 4.889805 1.460309 0.000000 3.310186 1.462140 2.523406 0.000000 4.821108 2.976768 3.104681 4.325453 0.000000 4.781741 5.459776 6.636692 4.901706 6.313090 0.000000 7.278192 7.975145 8.909649 8.229331 6.852559 4.676509 0.000000 3.896940 2.812012 3.060754 3.874353 3.278918 7.564748 9.200195 0.000000 2.671913 3.958376 4.843052 4.514857 4.490583 7.189037 8.768663 2.267003 0.000000 3.667071 1.686054 2.573689 2.468148 2.293607 4.408784 6.377535 3.771624 4.561775 0.000000 4.703571 3.899383 4.559912 4.743532 2.270925 4.647319 4.611632 4.977897 5.384864 2.342793 0.000000 4.134625 4.119474 5.180473 4.202992 4.139396 2.308990 4.048266 5.965064 5.916533 2.643888 2.338800 0.000000 5.689939 5.840011 6.688246 6.314624 4.544849 4.070904 2.314497 7.027303 6.906394 4.215078 2.297357 2.381370 0.000000 2.783583 1.743413 2.605749 2.629315 3.091577 6.241692 8.317797 1.397707 2.269123 2.729717 4.283708 4.816868 6.203331 0.000000 3.793091 3.930332 4.416898 4.787453 4.153437 8.020395 9.426008 1.394535 1.349431 4.709428 5.578243 6.509442 7.394775 2.226858 0.000000 1.726673 2.827551 3.945629 3.254595 3.904560 6.025443 8.052450 2.209906 1.331495 3.424958 4.588675 4.825482 6.140990 1.393047 2.131292 0.000000 5.223226 3.387553 2.998447 4.596412 3.440455 8.524995 9.985301 1.372642 3.561575 4.368674 5.521918 6.792453 7.727387 2.534537 2.418282 3.569249 0.000000 5.112382 5.187887 5.434331 6.114564 5.019397 9.376323 10.454348 2.415341 2.486152 5.959853 6.618725 7.781924 8.439140 3.557949 1.402821 3.509745 2.808059 0.000000 6.213023 4.746016 4.317191 5.925930 4.404653 9.771680 10.925316 2.356613 4.099981 5.650579 6.531133 7.979330 8.694391 3.715482 2.764936 4.493560 1.366275 2.418431 0.000000 6.173278 5.509920 5.387496 6.585786 5.118429 10.164445 11.152750 2.751763 3.685319 6.347569 7.033692 8.430017 9.029908 4.122364 2.391597 4.476501 2.418845 1.374289 1.414572 0.000000 4.244944 2.678984 3.225730 3.761863 1.225815 5.097675 5.935491 3.798482 4.617052 1.384874 1.378765 2.924664 3.633992 3.138801 4.617643 3.762626 4.260155 5.695307 5.366636 6.007003 0.000000 4.698023 4.532217 5.420978 4.996110 3.598638 3.500197 3.494691 5.942405 5.982939 2.905245 1.395014 1.330420 1.331008 5.021818 6.438962 5.079118 6.658715 7.578806 7.726573 8.150468 2.519940 0.000000 4.730993 5.254151 6.376335 5.061767 5.469519 1.339278 3.572375 7.145044 6.839611 3.906052 3.547858 1.339128 2.731640 5.932784 7.587336 5.759054 8.051097 8.879598 9.239105 9.621823 4.260356 2.270113 0.000000 6.119767 6.668516 7.632672 6.892219 5.772157 3.583625 1.340976 8.039698 7.700376 5.082556 3.510480 2.707459 1.337735 7.088254 8.348369 6.883706 8.841389 9.452487 9.853037 10.143244 4.761581 2.255086 2.353568 0.000000 5.744447 6.486020 7.566264 6.411020 6.233314 2.345421 2.333409 8.158849 7.728037 5.026890 4.069215 2.388830 2.405187 7.036650 8.497628 6.775276 9.055144 9.715782 10.168311 10.479271 5.087480 2.674539 1.388171 1.394219 0.000000 4.194124 4.539543 5.713222 3.712446 6.032896 1.449273 5.953389 6.842440 6.626327 3.860257 4.832610 2.680234 4.923558 5.462399 7.401256 5.366371 7.781159 8.796365 9.078426 9.540775 4.879551 4.010519 2.394916 4.746683 3.669636 0.000000 7.995373 8.523899 9.333197 8.994408 6.906971 5.965692 1.446844 9.448344 9.106239 6.906352 4.813505 4.926961 2.701713 8.746103 9.634393 8.534565 10.122810 10.521263 10.936390 11.132771 6.189923 4.032156 4.754713 2.401370 3.666810 7.146277 0.000000 5.586984 3.052338 2.244053 4.301088 3.260464 8.359969 9.957735 2.094699 4.360172 4.055246 5.387457 6.629902 7.660653 2.805188 3.368143 4.078172 1.076872 3.883341 2.163741 3.421585 4.052158 6.539359 7.912412 8.779830 8.962278 7.565568 10.127352 0.000000 5.432542 6.067968 6.441399 6.893775 5.863796 9.866200 10.797165 3.386438 2.772991 6.763871 7.267894 8.356663 8.910205 4.366746 2.141371 4.013476 3.889277 1.081729 3.417510 2.159056 6.472205 8.140085 9.373736 9.863665 10.136160 9.352295 10.840905 4.963841 0.000000 3.448721 2.339185 3.422868 2.541597 3.174205 3.376105 5.781170 4.539857 4.930239 1.035951 2.469039 1.808920 3.805660 3.335117 5.324074 3.708453 5.290160 6.640805 6.571008 7.169041 2.060295 2.482962 2.962485 4.447949 4.180143 2.871847 6.494912 5.032464 7.357055 0.000000 7.223499 5.418767 4.729201 6.629933 4.928417 10.566522 11.628789 3.331472 5.179504 6.306850 7.153684 8.717327 9.366946 4.623319 3.846485 5.517051 2.107724 3.399274 1.081614 2.175905 5.979642 8.415599 10.010345 10.571004 10.933705 9.860493 11.576237 2.487341 4.320084 7.280211 0.000000 7.170989 6.580233 6.386836 7.658708 6.032139 11.212062 12.014232 3.834177 4.601570 7.394294 7.959978 9.446758 9.921579 5.203648 3.379384 5.499418 3.390659 2.133607 2.165417 1.082659 6.981419 9.104215 10.638338 11.055349 11.450959 10.613259 11.911985 4.315552 2.500159 8.225966 2.503101 0.000000 5.425808 4.676362 5.182435 5.652581 2.425879 5.506227 4.619721 5.338065 5.765941 3.231363 1.013667 3.225205 2.406894 4.871747 5.849398 5.162374 5.762059 6.727583 6.614089 7.066195 2.013188 2.045991 4.313734 3.738786 4.583267 5.805465 4.509245 5.682130 7.336927 3.472154 7.174768 7.908213 0.000000 6.440248 7.406468 8.520682 7.192188 7.305609 2.619274 2.595143 9.124354 8.569293 6.012234 5.148772 3.371165 3.382649 7.962411 9.416835 7.621458 10.063424 10.647023 11.184724 11.462004 6.150829 3.754194 2.166476 2.170998 1.079676 4.063272 4.039235 9.978584 11.022679 5.111093 11.970116 12.435340 5.642355 0.000000 3.118754 3.924724 5.242249 3.103720 5.556694 2.096996 6.184355 5.983265 5.600360 3.442848 4.581151 2.679319 4.945862 4.595853 6.439255 4.360007 7.019594 7.835441 8.279776 8.647430 4.476732 3.931457 2.712846 4.938203 4.013940 1.090352 7.285894 6.917675 8.349810 2.530383 9.120347 9.713686 5.554199 4.524367 0.000000 4.644510 4.121201 5.100761 3.366916 5.636760 2.097648 6.197099 6.680577 6.830561 3.412232 4.583905 2.668829 4.950773 5.338822 7.427339 5.522233 7.461212 8.810345 8.797983 9.411984 4.509465 3.930710 2.713938 4.947140 4.023109 1.090616 7.300348 7.105092 9.472601 2.514135 9.491687 10.490130 5.572638 4.537795 1.790682 0.000000 4.803184 5.329859 6.475882 4.289831 7.067802 2.022535 6.698828 7.641697 7.336486 4.851615 5.920073 3.738716 5.903275 6.245623 8.167249 6.090234 8.600363 9.568505 9.901850 10.346181 5.936095 5.065511 3.249446 5.578989 4.367772 1.087641 7.973500 8.381695 10.093299 3.901154 10.691359 11.420033 6.890613 4.531209 1.786237 1.786658 0.000000 8.307686 8.382956 9.043532 8.944823 6.591613 6.218885 2.096177 9.388403 9.308735 6.726979 4.574217 4.966265 2.698478 8.734743 9.704543 8.695592 9.932337 10.574752 10.749872 11.062530 5.938271 3.964119 4.966822 2.722957 4.027945 7.309711 1.090451 9.845456 10.982067 6.409749 11.306560 11.836849 4.183145 4.521317 7.503539 7.300896 8.185161 0.000000 7.547676 8.271803 9.107442 8.831571 6.513446 6.210395 2.095752 8.890983 8.434492 6.729128 4.566468 4.964266 2.699764 8.286091 8.957501 7.993733 9.590255 9.765041 10.316291 10.407155 5.903373 3.962151 4.961134 2.721309 4.022309 7.297009 1.090561 9.695686 10.018499 6.403160 10.982984 11.142680 4.158307 4.513249 7.273187 7.503807 8.171912 1.789465 0.000000 8.919753 9.588465 10.414160 10.014481 7.987850 6.696311 2.019907 10.500233 10.071940 7.972435 5.900931 5.897068 3.758331 9.796135 10.638317 9.530432 11.190073 11.501826 11.980971 12.137386 7.277098 5.082655 5.572506 3.253135 4.352339 7.962500 1.087917 11.209749 11.773848 7.523573 12.622747 12.893719 5.583729 4.489577 8.150344 8.166798 8.718647 1.787037 1.786964 0.000000 C14H13ClN6O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.70499999999976 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6549,1.427,2.1983;-1.4808,1.297,-1.1903;-2.2443,1.052,-2.4108;-1.1125,2.6671,-.8366;-.8561,-1.5903,-1.5565;3.639,2.4157,.3409;5.6601,-1.7961,.5539;-3.4079,-.3211,.0649;-2.791,-.1775,2.2416;.0104,.5167,-1.2912;1.3359,-1.3926,-.9971;2.4801,.5412,-.3478;3.4934,-1.6111,-.2384;-2.3116,.5424,.1437;-3.6687,-.7238,1.3743;-1.9791,.5696,1.4962;-4.1516,-.7776,-.9947;-4.7371,-1.5971,1.6266;-5.186,-1.636,-.7495;-5.4897,-2.0485,.569;.0971,-.8655,-1.2944;2.4892,-.7797,-.5067;3.5957,1.0911,.1485;4.5978,-1.0361,.2505;4.7143,.3354,.4723;2.4612,3.1962,.0186;5.5784,-3.2259,.3483;-3.8736,-.4282,-1.9746;-4.9314,-1.8928,2.6488;.8226,1.0202,-.8913;-5.7679,-1.9932,-1.5883;-6.3166,-2.7258,.7414;1.3759,-2.4032,-1.0644;5.6139,.7791,.8719;1.6148,2.881,.6295;2.2195,3.1052,-1.041;2.7336,4.2222,.2552;5.409,-3.4536,-.7046;4.785,-3.6565,.9602;6.5467,-3.6077,.6649; 0.3034743 0.1012927 0.0935631 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= 688 RedAO= T EigKep= 1.23D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 700 699 699 700 700 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2104.76451706290 -2104.76451706279 0.000000000106 -2104.76451706 2 2.098330326031e+03 -1.085573340168e+04 3.700385780729e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323585098 LenY= 11323073158 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. PT643S Mon Sep 9 03:54:23 2024 -101.58098 -89.11173 -19.17848 -19.17648 -19.15315 -19.15117 -19.12681 -14.43067 -14.37752 -14.37501 -14.33286 -14.33281 -14.32753 -10.34566 -10.31116 -10.29641 -10.29446 -10.29098 -10.27069 -10.25702 -10.23774 -10.22036 -10.21904 -10.20128 -10.19966 -10.19586 -10.18384 -9.49582 -8.17126 -7.26062 -7.25060 -7.25002 -6.13427 -6.13368 -6.13274 -1.16149 -1.10321 -1.09663 -1.09304 -1.07237 -1.04746 -1.02625 -0.96227 -0.95737 -0.93760 -0.90889 -0.88466 -0.85864 -0.80964 -0.78938 -0.77903 -0.74590 -0.72789 -0.70667 -0.69673 -0.67285 -0.65802 -0.63878 -0.63464 -0.61669 -0.58931 -0.58476 -0.56995 -0.54890 -0.53763 -0.52842 -0.52132 -0.52040 -0.50386 -0.50173 -0.50005 -0.49841 -0.48929 -0.48257 -0.47811 -0.47763 -0.47424 -0.46602 -0.45525 -0.44154 -0.43575 -0.42196 -0.40569 -0.40444 -0.39985 -0.38952 -0.37785 -0.37549 -0.37035 -0.36682 -0.36481 -0.36402 -0.35247 -0.34741 -0.34379 -0.34277 -0.33791 -0.32581 -0.32196 -0.31461 -0.30680 -0.29630 -0.29320 -0.26911 -0.25112 -0.24553 -0.06082 -0.05273 -0.04222 -0.02754 -0.00660 -0.00305 0.00338 0.00871 0.01167 0.01633 0.02135 0.02573 0.02845 0.03202 0.03813 0.03945 0.04276 0.04424 0.04555 0.04917 0.05217 0.05916 0.06098 0.06303 0.06586 0.06986 0.07216 0.07328 0.08084 0.08308 0.08370 0.08556 0.08950 0.09294 0.09716 0.10425 0.10683 0.10863 0.10899 0.11051 0.11659 0.11746 0.12191 0.12430 0.12652 0.13445 0.13553 0.13889 0.14250 0.14408 0.14486 0.14956 0.15143 0.15381 0.15589 0.15955 0.16228 0.16330 0.16551 0.16902 0.17037 0.17125 0.17395 0.18175 0.18318 0.18707 0.18762 0.19205 0.19307 0.19640 0.19894 0.20385 0.20430 0.20596 0.21050 0.21103 0.21233 0.21806 0.21892 0.22025 0.22342 0.22911 0.23172 0.23193 0.23379 0.23832 0.23998 0.24527 0.24724 0.24971 0.25023 0.25260 0.25708 0.26142 0.26444 0.26661 0.26859 0.27013 0.27322 0.27665 0.27743 0.27927 0.27996 0.28352 0.28876 0.29084 0.29168 0.29520 0.29657 0.29958 0.30301 0.30394 0.30550 0.31146 0.31560 0.31779 0.32331 0.32677 0.33089 0.33226 0.33623 0.33843 0.34230 0.34357 0.34715 0.34930 0.35271 0.35501 0.35670 0.36123 0.36727 0.36898 0.37108 0.37461 0.37851 0.38209 0.38333 0.39553 0.39871 0.40330 0.40650 0.40946 0.41737 0.42668 0.42783 0.43291 0.43789 0.44336 0.44749 0.45069 0.45776 0.46052 0.46266 0.47689 0.48044 0.49058 0.49784 0.50053 0.51056 0.51281 0.52003 0.52521 0.52714 0.53263 0.53560 0.53825 0.55161 0.56069 0.56657 0.56828 0.57301 0.57742 0.58281 0.58921 0.59199 0.59834 0.60209 0.60653 0.61573 0.62334 0.63187 0.63593 0.64394 0.65071 0.65654 0.66567 0.66991 0.67633 0.67910 0.68499 0.69418 0.69655 0.70094 0.70839 0.71328 0.71952 0.72490 0.72837 0.73546 0.74131 0.74248 0.74446 0.75528 0.75809 0.76333 0.77014 0.77869 0.78451 0.79104 0.80156 0.80829 0.81244 0.81988 0.83011 0.83774 0.84154 0.84788 0.85072 0.85779 0.85818 0.87571 0.88465 0.89336 0.89511 0.90287 0.90632 0.91012 0.91523 0.92086 0.93149 0.93887 0.94223 0.94311 0.94469 0.95306 0.96315 0.96422 0.97051 0.97301 0.98012 0.98471 0.98769 0.99579 1.00016 1.00403 1.00991 1.01364 1.01794 1.02556 1.02698 1.03185 1.04674 1.05416 1.05707 1.06312 1.06655 1.07211 1.08072 1.09097 1.09319 1.10456 1.11306 1.12244 1.12868 1.13039 1.14352 1.15550 1.15964 1.16197 1.17028 1.17606 1.18325 1.19559 1.20709 1.21608 1.22410 1.22548 1.23212 1.23995 1.24109 1.25027 1.25271 1.26954 1.27058 1.28174 1.29284 1.29787 1.30610 1.31801 1.32928 1.33698 1.34103 1.35180 1.35805 1.36311 1.37764 1.39196 1.42034 1.42366 1.44245 1.44866 1.45328 1.46767 1.47729 1.50059 1.50828 1.52413 1.53271 1.53675 1.54217 1.54740 1.55051 1.55544 1.56463 1.58616 1.58961 1.59985 1.61017 1.61627 1.62081 1.63195 1.63897 1.64893 1.65833 1.66356 1.66581 1.67367 1.68170 1.68595 1.69900 1.70851 1.71089 1.71668 1.72891 1.73622 1.74107 1.75430 1.75882 1.77355 1.78004 1.79123 1.79452 1.80304 1.80704 1.81497 1.82255 1.82919 1.84086 1.87236 1.87557 1.88463 1.89212 1.90747 1.90840 1.91674 1.92639 1.93095 1.94270 1.95121 1.95687 1.98695 1.98991 1.99392 1.99856 2.00210 2.02332 2.04497 2.05187 2.05968 2.08044 2.09298 2.10913 2.11430 2.12057 2.12782 2.13631 2.14058 2.14799 2.17367 2.18527 2.19057 2.19883 2.21871 2.22636 2.24000 2.26757 2.28712 2.29040 2.29631 2.32882 2.35604 2.36973 2.38727 2.38988 2.41205 2.42773 2.42879 2.43868 2.44891 2.46676 2.47387 2.47968 2.49534 2.50888 2.51353 2.51668 2.52232 2.52951 2.53652 2.54218 2.55018 2.56263 2.56409 2.56559 2.60328 2.61674 2.65615 2.66017 2.66456 2.67750 2.70247 2.70860 2.71756 2.72307 2.73463 2.74178 2.74781 2.75162 2.76120 2.76788 2.76957 2.77379 2.78777 2.79660 2.80483 2.81377 2.82059 2.82843 2.83265 2.83537 2.83798 2.84181 2.84661 2.85212 2.85585 2.86356 2.87067 2.87781 2.88819 2.90226 2.90728 2.92433 2.93741 2.94929 2.95253 2.96252 2.97366 2.97609 2.99070 3.02345 3.02925 3.03696 3.04010 3.05130 3.05794 3.07045 3.08673 3.10762 3.11578 3.13192 3.14971 3.19802 3.21711 3.22834 3.23366 3.25110 3.30174 3.33636 3.34306 3.35325 3.37635 3.38614 3.41499 3.42684 3.44630 3.47216 3.48535 3.52695 3.54205 3.55949 3.56872 3.59260 3.60153 3.63167 3.66772 3.69015 3.70358 3.78376 3.79134 3.79268 3.80911 3.81641 3.86967 3.88503 3.89328 3.90584 3.91844 3.94158 3.95221 3.95663 3.96548 3.97501 4.01017 4.03025 4.06719 4.07294 4.08212 4.18356 4.28830 4.36553 4.38030 4.42543 4.50290 4.58930 4.68616 4.74565 4.81466 4.96081 4.99513 5.01685 5.04744 5.08233 5.08587 5.10157 5.11023 5.15772 5.18515 5.20777 5.24150 5.26706 5.31514 5.32075 5.35766 5.38962 5.75970 5.82517 5.83036 8.20266 9.84897 17.37552 17.43981 17.55884 23.62548 23.71900 23.72371 23.83451 23.88941 23.89375 23.91905 23.92597 23.93027 23.96426 23.97231 24.10184 24.11691 24.16268 25.95697 26.28565 26.80985 35.50421 35.52987 35.59708 35.68665 35.69428 35.72884 49.87340 49.91651 49.94283 49.97183 50.01517 189.31769 215.85578 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S O O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.617515 0.332768 -0.186344 -0.204652 -0.365542 -0.241702 -0.234352 0.376005 -0.013497 -0.451046 -0.408981 -0.256442 -0.204575 0.584118 0.094249 -1.258319 -0.198651 -0.503366 -0.154897 -0.279146 0.302391 -0.074660 0.531552 0.428910 -0.681303 -0.266962 -0.254193 0.222721 0.184987 0.485376 0.189493 0.188416 0.407778 0.177714 0.184351 0.190594 0.188397 0.181948 0.181547 0.187800 -0.00000 1.5652 -5.5329 1.1228 5.8586 -126.1361 -160.1484 -184.8444 9.2525 -4.1437 0.7278 30.9068 -3.1054 -27.8014 9.2525 -4.1437 0.7278 -141.6787 -38.5411 -8.5698 67.5092 -170.4066 -4.6485 31.1454 -11.3498 17.8073 -0.2441 -9753.8689 -2585.1924 -1815.8099 180.7485 43.8793 -107.8197 4.2970 34.5958 13.9605 -1824.8084 -2121.7486 -741.4038 -39.0016 -27.4965 58.2840 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS ALCAMI 2024-09-09T00:00:00.000 0 Wavefunction imazosulfuron CONF193 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2104.7645171 RMSD=9.309e-10 Dipole=-0.5699414,-2.2272917,-0.1649194 Quadrupole=23.2532799,-3.0181081,-20.2351718,-6.6759487,-2.2887131,-2.8184557 PG=C01 [X(C14H13Cl1N6O5S1)] 0 0.6537980843 1.1710168482 -2.3462891234 0 1.4849432998 1.4817840014 1.0292325843 0 2.2544302892 1.4068668041 2.2680950773 0 1.0874461394 2.7890509221 0.5087500554 0 0.9217339778 -1.349801569 1.7545358014 0 -3.6586263398 2.2936646175 -0.6120147821 0 -5.590356499 -1.9531482512 -0.2914883341 0 3.4448093404 -0.2395996118 -0.0210888551 0 2.8232961629 -0.3813998443 -2.19661577 0 0.0106698697 0.6891130755 1.2316383388 0 -1.2744384323 -1.2691367389 1.1823276457 0 -2.4597573313 0.5442089122 0.3009754637 0 -3.4273468049 -1.6255989133 0.4641559785 0 2.3304824636 0.5842256058 -0.2032211953 0 3.7130337688 -0.7968199289 -1.2710044583 0 1.996354034 0.4356612305 -1.5474186448 0 4.1988892663 -0.5447780129 1.0845223562 0 4.799527336 -1.6722503946 -1.4161246456 0 5.2509535633 -1.4052027226 0.9447452176 0 5.5623557747 -1.9724914568 -0.3131206937 0 -0.046752904 -0.6833636363 1.4073825195 0 -2.4407715328 -0.7464367907 0.6232955587 0 -3.5871589182 1.0045220405 -0.2561078469 0 -4.5441132861 -1.1391977781 -0.0888180872 0 -4.6897533846 0.1912374251 -0.4794316599 0 -2.4972693018 3.1326411723 -0.3934764279 0 -5.4782178965 -3.344170646 0.09039941 0 3.9142925273 -0.0818159464 2.0142126281 0 4.9992136299 -2.0889801321 -2.3941837519 0 -0.8123391913 1.1218054321 0.7748804027 0 5.8410031624 -1.6428269188 1.8195398895 0 6.4032169558 -2.6485803028 -0.4025968488 0 -1.29298829 -2.2641188948 1.3751692991 0 -5.5988362971 0.56268894 -0.928088359 0 -1.6448877077 2.7615421297 -0.9632121344 0 -2.2529389921 3.1795239169 0.6683843396 0 -2.7915137782 4.1152782869 -0.7551493829 0 -5.303259794 -3.435165354 1.1628697924 0 -4.6763657958 -3.8310256177 -0.4657748621 0 -6.4384872887 -3.7825247243 -0.172833248 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H13ClN6O5S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.70499999999976 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6538,1.171,-2.3463;1.4849,1.4818,1.0292;2.2544,1.4069,2.2681;1.0874,2.7891,.5088;.9217,-1.3498,1.7545;-3.6586,2.2937,-.612;-5.5904,-1.9531,-.2915;3.4448,-.2396,-.0211;2.8233,-.3814,-2.1966;.0107,.6891,1.2316;-1.2744,-1.2691,1.1823;-2.4598,.5442,.301;-3.4273,-1.6256,.4642;2.3305,.5842,-.2032;3.713,-.7968,-1.271;1.9964,.4357,-1.5474;4.1989,-.5448,1.0845;4.7995,-1.6723,-1.4161;5.251,-1.4052,.9447;5.5624,-1.9725,-.3131;-.0468,-.6834,1.4074;-2.4408,-.7464,.6233;-3.5872,1.0045,-.2561;-4.5441,-1.1392,-.0888;-4.6898,.1912,-.4794;-2.4973,3.1326,-.3935;-5.4782,-3.3442,.0904;3.9143,-.0818,2.0142;4.9992,-2.089,-2.3942;-.8123,1.1218,.7749;5.841,-1.6428,1.8195;6.4032,-2.6486,-.4026;-1.293,-2.2641,1.3752;-5.5988,.5627,-.9281;-1.6449,2.7615,-.9632;-2.2529,3.1795,.6684;-2.7915,4.1153,-.7551;-5.3033,-3.4352,1.1629;-4.6764,-3.831,-.4658;-6.4385,-3.7825,-.1728; oldchk=opt-b3lyp-pople.chk #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 imazosulfuron CONF193 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 32 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 715 A 688 A 688 1107 715 106 106 2952.2910385684 40 40 40 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 -0.0485832339 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.490204 0.000000 4.889805 1.460309 0.000000 3.310186 1.462140 2.523406 0.000000 4.821108 2.976768 3.104681 4.325453 0.000000 4.781741 5.459776 6.636692 4.901706 6.313090 0.000000 7.278192 7.975145 8.909649 8.229331 6.852559 4.676509 0.000000 3.896940 2.812012 3.060754 3.874353 3.278918 7.564748 9.200195 0.000000 2.671913 3.958376 4.843052 4.514857 4.490583 7.189037 8.768663 2.267003 0.000000 3.667071 1.686054 2.573689 2.468148 2.293607 4.408784 6.377535 3.771624 4.561775 0.000000 4.703571 3.899383 4.559912 4.743532 2.270925 4.647319 4.611632 4.977897 5.384864 2.342793 0.000000 4.134625 4.119474 5.180473 4.202992 4.139396 2.308990 4.048266 5.965064 5.916533 2.643888 2.338800 0.000000 5.689939 5.840011 6.688246 6.314624 4.544849 4.070904 2.314497 7.027303 6.906394 4.215078 2.297357 2.381370 0.000000 2.783583 1.743413 2.605749 2.629315 3.091577 6.241692 8.317797 1.397707 2.269123 2.729717 4.283708 4.816868 6.203331 0.000000 3.793091 3.930332 4.416898 4.787453 4.153437 8.020395 9.426008 1.394535 1.349431 4.709428 5.578243 6.509442 7.394775 2.226858 0.000000 1.726673 2.827551 3.945629 3.254595 3.904560 6.025443 8.052450 2.209906 1.331495 3.424958 4.588675 4.825482 6.140990 1.393047 2.131292 0.000000 5.223226 3.387553 2.998447 4.596412 3.440455 8.524995 9.985301 1.372642 3.561575 4.368674 5.521918 6.792453 7.727387 2.534537 2.418282 3.569249 0.000000 5.112382 5.187887 5.434331 6.114564 5.019397 9.376323 10.454348 2.415341 2.486152 5.959853 6.618725 7.781924 8.439140 3.557949 1.402821 3.509745 2.808059 0.000000 6.213023 4.746016 4.317191 5.925930 4.404653 9.771680 10.925316 2.356613 4.099981 5.650579 6.531133 7.979330 8.694391 3.715482 2.764936 4.493560 1.366275 2.418431 0.000000 6.173278 5.509920 5.387496 6.585786 5.118429 10.164445 11.152750 2.751763 3.685319 6.347569 7.033692 8.430017 9.029908 4.122364 2.391597 4.476501 2.418845 1.374289 1.414572 0.000000 4.244944 2.678984 3.225730 3.761863 1.225815 5.097675 5.935491 3.798482 4.617052 1.384874 1.378765 2.924664 3.633992 3.138801 4.617643 3.762626 4.260155 5.695307 5.366636 6.007003 0.000000 4.698023 4.532217 5.420978 4.996110 3.598638 3.500197 3.494691 5.942405 5.982939 2.905245 1.395014 1.330420 1.331008 5.021818 6.438962 5.079118 6.658715 7.578806 7.726573 8.150468 2.519940 0.000000 4.730993 5.254151 6.376335 5.061767 5.469519 1.339278 3.572375 7.145044 6.839611 3.906052 3.547858 1.339128 2.731640 5.932784 7.587336 5.759054 8.051097 8.879598 9.239105 9.621823 4.260356 2.270113 0.000000 6.119767 6.668516 7.632672 6.892219 5.772157 3.583625 1.340976 8.039698 7.700376 5.082556 3.510480 2.707459 1.337735 7.088254 8.348369 6.883706 8.841389 9.452487 9.853037 10.143244 4.761581 2.255086 2.353568 0.000000 5.744447 6.486020 7.566264 6.411020 6.233314 2.345421 2.333409 8.158849 7.728037 5.026890 4.069215 2.388830 2.405187 7.036650 8.497628 6.775276 9.055144 9.715782 10.168311 10.479271 5.087480 2.674539 1.388171 1.394219 0.000000 4.194124 4.539543 5.713222 3.712446 6.032896 1.449273 5.953389 6.842440 6.626327 3.860257 4.832610 2.680234 4.923558 5.462399 7.401256 5.366371 7.781159 8.796365 9.078426 9.540775 4.879551 4.010519 2.394916 4.746683 3.669636 0.000000 7.995373 8.523899 9.333197 8.994408 6.906971 5.965692 1.446844 9.448344 9.106239 6.906352 4.813505 4.926961 2.701713 8.746103 9.634393 8.534565 10.122810 10.521263 10.936390 11.132771 6.189923 4.032156 4.754713 2.401370 3.666810 7.146277 0.000000 5.586984 3.052338 2.244053 4.301088 3.260464 8.359969 9.957735 2.094699 4.360172 4.055246 5.387457 6.629902 7.660653 2.805188 3.368143 4.078172 1.076872 3.883341 2.163741 3.421585 4.052158 6.539359 7.912412 8.779830 8.962278 7.565568 10.127352 0.000000 5.432542 6.067968 6.441399 6.893775 5.863796 9.866200 10.797165 3.386438 2.772991 6.763871 7.267894 8.356663 8.910205 4.366746 2.141371 4.013476 3.889277 1.081729 3.417510 2.159056 6.472205 8.140085 9.373736 9.863665 10.136160 9.352295 10.840905 4.963841 0.000000 3.448721 2.339185 3.422868 2.541597 3.174205 3.376105 5.781170 4.539857 4.930239 1.035951 2.469039 1.808920 3.805660 3.335117 5.324074 3.708453 5.290160 6.640805 6.571008 7.169041 2.060295 2.482962 2.962485 4.447949 4.180143 2.871847 6.494912 5.032464 7.357055 0.000000 7.223499 5.418767 4.729201 6.629933 4.928417 10.566522 11.628789 3.331472 5.179504 6.306850 7.153684 8.717327 9.366946 4.623319 3.846485 5.517051 2.107724 3.399274 1.081614 2.175905 5.979642 8.415599 10.010345 10.571004 10.933705 9.860493 11.576237 2.487341 4.320084 7.280211 0.000000 7.170989 6.580233 6.386836 7.658708 6.032139 11.212062 12.014232 3.834177 4.601570 7.394294 7.959978 9.446758 9.921579 5.203648 3.379384 5.499418 3.390659 2.133607 2.165417 1.082659 6.981419 9.104215 10.638338 11.055349 11.450959 10.613259 11.911985 4.315552 2.500159 8.225966 2.503101 0.000000 5.425808 4.676362 5.182435 5.652581 2.425879 5.506227 4.619721 5.338065 5.765941 3.231363 1.013667 3.225205 2.406894 4.871747 5.849398 5.162374 5.762059 6.727583 6.614089 7.066195 2.013188 2.045991 4.313734 3.738786 4.583267 5.805465 4.509245 5.682130 7.336927 3.472154 7.174768 7.908213 0.000000 6.440248 7.406468 8.520682 7.192188 7.305609 2.619274 2.595143 9.124354 8.569293 6.012234 5.148772 3.371165 3.382649 7.962411 9.416835 7.621458 10.063424 10.647023 11.184724 11.462004 6.150829 3.754194 2.166476 2.170998 1.079676 4.063272 4.039235 9.978584 11.022679 5.111093 11.970116 12.435340 5.642355 0.000000 3.118754 3.924724 5.242249 3.103720 5.556694 2.096996 6.184355 5.983265 5.600360 3.442848 4.581151 2.679319 4.945862 4.595853 6.439255 4.360007 7.019594 7.835441 8.279776 8.647430 4.476732 3.931457 2.712846 4.938203 4.013940 1.090352 7.285894 6.917675 8.349810 2.530383 9.120347 9.713686 5.554199 4.524367 0.000000 4.644510 4.121201 5.100761 3.366916 5.636760 2.097648 6.197099 6.680577 6.830561 3.412232 4.583905 2.668829 4.950773 5.338822 7.427339 5.522233 7.461212 8.810345 8.797983 9.411984 4.509465 3.930710 2.713938 4.947140 4.023109 1.090616 7.300348 7.105092 9.472601 2.514135 9.491687 10.490130 5.572638 4.537795 1.790682 0.000000 4.803184 5.329859 6.475882 4.289831 7.067802 2.022535 6.698828 7.641697 7.336486 4.851615 5.920073 3.738716 5.903275 6.245623 8.167249 6.090234 8.600363 9.568505 9.901850 10.346181 5.936095 5.065511 3.249446 5.578989 4.367772 1.087641 7.973500 8.381695 10.093299 3.901154 10.691359 11.420033 6.890613 4.531209 1.786237 1.786658 0.000000 8.307686 8.382956 9.043532 8.944823 6.591613 6.218885 2.096177 9.388403 9.308735 6.726979 4.574217 4.966265 2.698478 8.734743 9.704543 8.695592 9.932337 10.574752 10.749872 11.062530 5.938271 3.964119 4.966822 2.722957 4.027945 7.309711 1.090451 9.845456 10.982067 6.409749 11.306560 11.836849 4.183145 4.521317 7.503539 7.300896 8.185161 0.000000 7.547676 8.271803 9.107442 8.831571 6.513446 6.210395 2.095752 8.890983 8.434492 6.729128 4.566468 4.964266 2.699764 8.286091 8.957501 7.993733 9.590255 9.765041 10.316291 10.407155 5.903373 3.962151 4.961134 2.721309 4.022309 7.297009 1.090561 9.695686 10.018499 6.403160 10.982984 11.142680 4.158307 4.513249 7.273187 7.503807 8.171912 1.789465 0.000000 8.919753 9.588465 10.414160 10.014481 7.987850 6.696311 2.019907 10.500233 10.071940 7.972435 5.900931 5.897068 3.758331 9.796135 10.638317 9.530432 11.190073 11.501826 11.980971 12.137386 7.277098 5.082655 5.572506 3.253135 4.352339 7.962500 1.087917 11.209749 11.773848 7.523573 12.622747 12.893719 5.583729 4.489577 8.150344 8.166798 8.718647 1.787037 1.786964 0.000000 C14H13ClN6O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.70499999999976 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6549,1.427,2.1983;-1.4808,1.297,-1.1903;-2.2443,1.052,-2.4108;-1.1125,2.6671,-.8366;-.8561,-1.5903,-1.5565;3.639,2.4157,.3409;5.6601,-1.7961,.5539;-3.4079,-.3211,.0649;-2.791,-.1775,2.2416;.0104,.5167,-1.2912;1.3359,-1.3926,-.9971;2.4801,.5412,-.3478;3.4934,-1.6111,-.2384;-2.3116,.5424,.1437;-3.6687,-.7238,1.3743;-1.9791,.5696,1.4962;-4.1516,-.7776,-.9947;-4.7371,-1.5971,1.6266;-5.186,-1.636,-.7495;-5.4897,-2.0485,.569;.0971,-.8655,-1.2944;2.4892,-.7797,-.5067;3.5957,1.0911,.1485;4.5978,-1.0361,.2505;4.7143,.3354,.4723;2.4612,3.1962,.0186;5.5784,-3.2259,.3483;-3.8736,-.4282,-1.9746;-4.9314,-1.8928,2.6488;.8226,1.0202,-.8913;-5.7679,-1.9932,-1.5883;-6.3166,-2.7258,.7414;1.3759,-2.4032,-1.0644;5.6139,.7791,.8719;1.6148,2.881,.6295;2.2195,3.1052,-1.041;2.7336,4.2222,.2552;5.409,-3.4536,-.7046;4.785,-3.6565,.9602;6.5467,-3.6077,.6649; 0.3034743 0.1012927 0.0935631 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= 688 RedAO= T EigKep= 1.23D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 700 699 699 700 700 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2104.76451706290 -2104.76451706313 -0.000000000226 -2104.76451706 2 2.098330326031e+03 -1.085573340168e+04 3.700385780729e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323585098 LenY= 11323073158 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 4.4239 280.26 0.2666 0.000 104 107 -0.15852 104 108 0.14259 105 107 0.10167 106 107 0.57122 106 108 0.32144 -2104.60194144 2 Singlet-A 4.5746 271.02 0.0596 0.000 104 107 -0.30842 105 108 0.14233 106 107 -0.37516 106 108 0.44173 106 109 -0.17877 3 Singlet-A 4.7343 261.88 0.0406 0.000 105 107 0.65526 105 108 0.16015 106 108 -0.16916 4 Singlet-A 4.8835 253.88 0.0280 0.000 104 107 0.23893 105 107 0.17022 105 108 -0.11565 106 108 0.34416 106 109 0.49916 5 Singlet-A 4.9706 249.43 0.0400 0.000 105 107 -0.15072 105 108 0.63604 106 109 0.21650 6 Singlet-A 5.1883 238.97 0.0870 0.000 105 109 0.64774 105 110 0.12544 106 109 -0.15491 7 Singlet-A 5.2418 236.53 0.1267 0.000 103 107 0.15033 103 108 0.16303 103 109 0.20419 104 108 -0.10288 105 109 -0.15569 105 110 0.47333 106 110 -0.33610 8 Singlet-A 5.2900 234.37 0.1570 0.000 104 107 0.49666 104 108 0.32772 104 109 0.12202 105 108 0.11668 105 110 0.12073 106 108 0.12351 106 109 -0.23113 9 Singlet-A 5.4220 228.67 0.4455 0.000 104 107 -0.17788 104 108 0.50865 105 109 0.14507 106 109 0.25654 106 110 -0.12335 106 111 0.17136 106 112 0.16353 10 Singlet-A 5.4986 225.49 0.0095 0.000 102 107 0.38985 102 108 0.37101 102 109 0.40091 PT20745.100S Mon Sep 9 04:37:45 2024 -101.58098 -89.11173 -19.17848 -19.17648 -19.15315 -19.15117 -19.12681 -14.43067 -14.37752 -14.37501 -14.33286 -14.33281 -14.32753 -10.34566 -10.31116 -10.29641 -10.29446 -10.29098 -10.27069 -10.25702 -10.23774 -10.22036 -10.21904 -10.20128 -10.19966 -10.19586 -10.18384 -9.49582 -8.17126 -7.26062 -7.25060 -7.25002 -6.13427 -6.13368 -6.13274 -1.16149 -1.10321 -1.09663 -1.09304 -1.07237 -1.04746 -1.02625 -0.96227 -0.95737 -0.93760 -0.90889 -0.88466 -0.85864 -0.80964 -0.78938 -0.77903 -0.74590 -0.72789 -0.70667 -0.69673 -0.67285 -0.65802 -0.63878 -0.63464 -0.61669 -0.58931 -0.58476 -0.56995 -0.54890 -0.53763 -0.52842 -0.52132 -0.52040 -0.50386 -0.50173 -0.50005 -0.49841 -0.48929 -0.48257 -0.47811 -0.47763 -0.47424 -0.46602 -0.45525 -0.44154 -0.43575 -0.42196 -0.40569 -0.40444 -0.39985 -0.38952 -0.37785 -0.37549 -0.37035 -0.36682 -0.36481 -0.36402 -0.35247 -0.34741 -0.34379 -0.34277 -0.33791 -0.32581 -0.32196 -0.31461 -0.30680 -0.29630 -0.29320 -0.26911 -0.25112 -0.24553 -0.06082 -0.05273 -0.04222 -0.02754 -0.00660 -0.00305 0.00338 0.00871 0.01167 0.01633 0.02135 0.02573 0.02845 0.03202 0.03813 0.03945 0.04276 0.04424 0.04555 0.04917 0.05217 0.05916 0.06098 0.06303 0.06586 0.06986 0.07216 0.07328 0.08084 0.08308 0.08370 0.08556 0.08950 0.09294 0.09716 0.10425 0.10683 0.10863 0.10899 0.11051 0.11659 0.11746 0.12191 0.12430 0.12652 0.13445 0.13553 0.13889 0.14250 0.14408 0.14486 0.14956 0.15143 0.15381 0.15589 0.15955 0.16228 0.16330 0.16551 0.16902 0.17037 0.17125 0.17395 0.18175 0.18318 0.18707 0.18762 0.19205 0.19307 0.19640 0.19894 0.20385 0.20430 0.20596 0.21050 0.21103 0.21233 0.21806 0.21892 0.22025 0.22342 0.22911 0.23172 0.23193 0.23379 0.23832 0.23998 0.24527 0.24724 0.24971 0.25023 0.25260 0.25708 0.26142 0.26444 0.26661 0.26859 0.27013 0.27322 0.27665 0.27743 0.27927 0.27996 0.28352 0.28876 0.29084 0.29168 0.29520 0.29657 0.29958 0.30301 0.30394 0.30550 0.31146 0.31560 0.31779 0.32331 0.32677 0.33089 0.33226 0.33623 0.33843 0.34230 0.34357 0.34715 0.34930 0.35271 0.35501 0.35670 0.36123 0.36727 0.36898 0.37108 0.37461 0.37851 0.38209 0.38333 0.39553 0.39871 0.40330 0.40650 0.40946 0.41737 0.42668 0.42783 0.43291 0.43789 0.44336 0.44749 0.45069 0.45776 0.46052 0.46266 0.47689 0.48044 0.49058 0.49784 0.50053 0.51056 0.51281 0.52003 0.52521 0.52714 0.53263 0.53560 0.53825 0.55161 0.56069 0.56657 0.56828 0.57301 0.57742 0.58281 0.58921 0.59199 0.59834 0.60209 0.60653 0.61573 0.62334 0.63187 0.63593 0.64394 0.65071 0.65654 0.66567 0.66991 0.67633 0.67910 0.68499 0.69418 0.69655 0.70094 0.70839 0.71328 0.71952 0.72490 0.72837 0.73546 0.74131 0.74248 0.74446 0.75528 0.75809 0.76333 0.77014 0.77869 0.78451 0.79104 0.80156 0.80829 0.81244 0.81988 0.83011 0.83774 0.84154 0.84788 0.85072 0.85779 0.85818 0.87571 0.88465 0.89336 0.89511 0.90287 0.90632 0.91012 0.91523 0.92086 0.93149 0.93887 0.94223 0.94311 0.94469 0.95306 0.96315 0.96422 0.97051 0.97301 0.98012 0.98471 0.98769 0.99579 1.00016 1.00403 1.00991 1.01364 1.01794 1.02556 1.02698 1.03185 1.04674 1.05416 1.05707 1.06312 1.06655 1.07211 1.08072 1.09097 1.09319 1.10456 1.11306 1.12244 1.12868 1.13039 1.14352 1.15550 1.15964 1.16197 1.17028 1.17606 1.18325 1.19559 1.20709 1.21608 1.22410 1.22548 1.23212 1.23995 1.24109 1.25027 1.25271 1.26954 1.27058 1.28174 1.29284 1.29787 1.30610 1.31801 1.32928 1.33698 1.34103 1.35180 1.35805 1.36311 1.37764 1.39196 1.42034 1.42366 1.44245 1.44866 1.45328 1.46767 1.47729 1.50059 1.50828 1.52413 1.53271 1.53675 1.54217 1.54740 1.55051 1.55544 1.56463 1.58616 1.58961 1.59985 1.61017 1.61627 1.62081 1.63195 1.63897 1.64893 1.65833 1.66356 1.66581 1.67367 1.68170 1.68595 1.69900 1.70851 1.71089 1.71668 1.72891 1.73622 1.74107 1.75430 1.75882 1.77355 1.78004 1.79123 1.79452 1.80304 1.80704 1.81497 1.82255 1.82919 1.84086 1.87236 1.87557 1.88463 1.89212 1.90747 1.90840 1.91674 1.92639 1.93095 1.94270 1.95121 1.95687 1.98695 1.98991 1.99392 1.99856 2.00210 2.02332 2.04497 2.05187 2.05968 2.08044 2.09298 2.10913 2.11430 2.12057 2.12782 2.13631 2.14058 2.14799 2.17367 2.18527 2.19057 2.19883 2.21871 2.22636 2.24000 2.26757 2.28712 2.29040 2.29631 2.32882 2.35604 2.36973 2.38727 2.38988 2.41205 2.42773 2.42879 2.43868 2.44891 2.46676 2.47387 2.47968 2.49534 2.50888 2.51353 2.51668 2.52232 2.52951 2.53652 2.54218 2.55018 2.56263 2.56409 2.56559 2.60328 2.61674 2.65615 2.66017 2.66456 2.67750 2.70247 2.70860 2.71756 2.72307 2.73463 2.74178 2.74781 2.75162 2.76120 2.76788 2.76957 2.77379 2.78777 2.79660 2.80483 2.81377 2.82059 2.82843 2.83265 2.83537 2.83798 2.84181 2.84661 2.85212 2.85585 2.86356 2.87067 2.87781 2.88819 2.90226 2.90728 2.92433 2.93741 2.94929 2.95253 2.96252 2.97366 2.97609 2.99070 3.02345 3.02925 3.03696 3.04010 3.05130 3.05794 3.07045 3.08673 3.10762 3.11578 3.13192 3.14971 3.19802 3.21711 3.22834 3.23366 3.25110 3.30174 3.33636 3.34306 3.35325 3.37635 3.38614 3.41499 3.42684 3.44630 3.47216 3.48535 3.52695 3.54205 3.55949 3.56872 3.59260 3.60153 3.63167 3.66772 3.69015 3.70358 3.78376 3.79134 3.79268 3.80911 3.81641 3.86967 3.88503 3.89328 3.90584 3.91844 3.94158 3.95221 3.95663 3.96548 3.97501 4.01017 4.03025 4.06719 4.07294 4.08212 4.18356 4.28830 4.36553 4.38030 4.42543 4.50290 4.58930 4.68616 4.74565 4.81466 4.96081 4.99513 5.01685 5.04744 5.08233 5.08587 5.10157 5.11023 5.15772 5.18515 5.20777 5.24150 5.26706 5.31514 5.32075 5.35766 5.38962 5.75970 5.82517 5.83036 8.20266 9.84897 17.37552 17.43981 17.55884 23.62548 23.71900 23.72371 23.83451 23.88941 23.89375 23.91905 23.92597 23.93027 23.96426 23.97231 24.10184 24.11691 24.16268 25.95697 26.28565 26.80985 35.50421 35.52987 35.59708 35.68665 35.69428 35.72884 49.87340 49.91651 49.94283 49.97183 50.01517 189.31769 215.85578 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S O O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.617515 0.332768 -0.186344 -0.204652 -0.365542 -0.241702 -0.234352 0.376005 -0.013497 -0.451046 -0.408981 -0.256442 -0.204575 0.584118 0.094249 -1.258319 -0.198651 -0.503366 -0.154897 -0.279146 0.302391 -0.074660 0.531552 0.428910 -0.681303 -0.266962 -0.254193 0.222721 0.184987 0.485376 0.189493 0.188416 0.407778 0.177714 0.184351 0.190594 0.188397 0.181948 0.181547 0.187800 -0.00000 1.5652 -5.5329 1.1228 5.8586 -126.1361 -160.1484 -184.8444 9.2525 -4.1437 0.7278 30.9068 -3.1054 -27.8014 9.2525 -4.1437 0.7278 -141.6787 -38.5411 -8.5698 67.5092 -170.4066 -4.6485 31.1454 -11.3498 17.8073 -0.2441 -9753.8689 -2585.1924 -1815.8099 180.7485 43.8793 -107.8197 4.2970 34.5958 13.9605 -1824.8084 -2121.7486 -741.4038 -39.0016 -27.4965 58.2840 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS ALCAMI 2024-09-09T00:00:00.000 0 Electronic spectrum imazosulfuron CONF193 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2104.7645171 RMSD=9.246e-10 PG=C01 [X(C14H13Cl1N6O5S1)] 0 0.6537980843 1.1710168482 -2.3462891234 0 1.4849432998 1.4817840014 1.0292325843 0 2.2544302892 1.4068668041 2.2680950773 0 1.0874461394 2.7890509221 0.5087500554 0 0.9217339778 -1.349801569 1.7545358014 0 -3.6586263398 2.2936646175 -0.6120147821 0 -5.590356499 -1.9531482512 -0.2914883341 0 3.4448093404 -0.2395996118 -0.0210888551 0 2.8232961629 -0.3813998443 -2.19661577 0 0.0106698697 0.6891130755 1.2316383388 0 -1.2744384323 -1.2691367389 1.1823276457 0 -2.4597573313 0.5442089122 0.3009754637 0 -3.4273468049 -1.6255989133 0.4641559785 0 2.3304824636 0.5842256058 -0.2032211953 0 3.7130337688 -0.7968199289 -1.2710044583 0 1.996354034 0.4356612305 -1.5474186448 0 4.1988892663 -0.5447780129 1.0845223562 0 4.799527336 -1.6722503946 -1.4161246456 0 5.2509535633 -1.4052027226 0.9447452176 0 5.5623557747 -1.9724914568 -0.3131206937 0 -0.046752904 -0.6833636363 1.4073825195 0 -2.4407715328 -0.7464367907 0.6232955587 0 -3.5871589182 1.0045220405 -0.2561078469 0 -4.5441132861 -1.1391977781 -0.0888180872 0 -4.6897533846 0.1912374251 -0.4794316599 0 -2.4972693018 3.1326411723 -0.3934764279 0 -5.4782178965 -3.344170646 0.09039941 0 3.9142925273 -0.0818159464 2.0142126281 0 4.9992136299 -2.0889801321 -2.3941837519 0 -0.8123391913 1.1218054321 0.7748804027 0 5.8410031624 -1.6428269188 1.8195398895 0 6.4032169558 -2.6485803028 -0.4025968488 0 -1.29298829 -2.2641188948 1.3751692991 0 -5.5988362971 0.56268894 -0.928088359 0 -1.6448877077 2.7615421297 -0.9632121344 0 -2.2529389921 3.1795239169 0.6683843396 0 -2.7915137782 4.1152782869 -0.7551493829 0 -5.303259794 -3.435165354 1.1628697924 0 -4.6763657958 -3.8310256177 -0.4657748621 0 -6.4384872887 -3.7825247243 -0.172833248 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H13ClN6O5S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.70499999999976 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6538,1.171,-2.3463;1.4849,1.4818,1.0292;2.2544,1.4069,2.2681;1.0874,2.7891,.5088;.9217,-1.3498,1.7545;-3.6586,2.2937,-.612;-5.5904,-1.9531,-.2915;3.4448,-.2396,-.0211;2.8233,-.3814,-2.1966;.0107,.6891,1.2316;-1.2744,-1.2691,1.1823;-2.4598,.5442,.301;-3.4273,-1.6256,.4642;2.3305,.5842,-.2032;3.713,-.7968,-1.271;1.9964,.4357,-1.5474;4.1989,-.5448,1.0845;4.7995,-1.6723,-1.4161;5.251,-1.4052,.9447;5.5624,-1.9725,-.3131;-.0468,-.6834,1.4074;-2.4408,-.7464,.6233;-3.5872,1.0045,-.2561;-4.5441,-1.1392,-.0888;-4.6898,.1912,-.4794;-2.4973,3.1326,-.3935;-5.4782,-3.3442,.0904;3.9143,-.0818,2.0142;4.9992,-2.089,-2.3942;-.8123,1.1218,.7749;5.841,-1.6428,1.8195;6.4032,-2.6486,-.4026;-1.293,-2.2641,1.3752;-5.5988,.5627,-.9281;-1.6449,2.7615,-.9632;-2.2529,3.1795,.6684;-2.7915,4.1153,-.7551;-5.3033,-3.4352,1.1629;-4.6764,-3.831,-.4658;-6.4385,-3.7825,-.1728; oldchk=opt-b3lyp-pople.chk #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 imazosulfuron CONF193 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 32 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1348 A 1186 A 1186 1740 1348 106 106 2952.2910385684 40 40 40 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 -0.0485832339 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.490204 0.000000 4.889805 1.460309 0.000000 3.310186 1.462140 2.523406 0.000000 4.821108 2.976768 3.104681 4.325453 0.000000 4.781741 5.459776 6.636692 4.901706 6.313090 0.000000 7.278192 7.975145 8.909649 8.229331 6.852559 4.676509 0.000000 3.896940 2.812012 3.060754 3.874353 3.278918 7.564748 9.200195 0.000000 2.671913 3.958376 4.843052 4.514857 4.490583 7.189037 8.768663 2.267003 0.000000 3.667071 1.686054 2.573689 2.468148 2.293607 4.408784 6.377535 3.771624 4.561775 0.000000 4.703571 3.899383 4.559912 4.743532 2.270925 4.647319 4.611632 4.977897 5.384864 2.342793 0.000000 4.134625 4.119474 5.180473 4.202992 4.139396 2.308990 4.048266 5.965064 5.916533 2.643888 2.338800 0.000000 5.689939 5.840011 6.688246 6.314624 4.544849 4.070904 2.314497 7.027303 6.906394 4.215078 2.297357 2.381370 0.000000 2.783583 1.743413 2.605749 2.629315 3.091577 6.241692 8.317797 1.397707 2.269123 2.729717 4.283708 4.816868 6.203331 0.000000 3.793091 3.930332 4.416898 4.787453 4.153437 8.020395 9.426008 1.394535 1.349431 4.709428 5.578243 6.509442 7.394775 2.226858 0.000000 1.726673 2.827551 3.945629 3.254595 3.904560 6.025443 8.052450 2.209906 1.331495 3.424958 4.588675 4.825482 6.140990 1.393047 2.131292 0.000000 5.223226 3.387553 2.998447 4.596412 3.440455 8.524995 9.985301 1.372642 3.561575 4.368674 5.521918 6.792453 7.727387 2.534537 2.418282 3.569249 0.000000 5.112382 5.187887 5.434331 6.114564 5.019397 9.376323 10.454348 2.415341 2.486152 5.959853 6.618725 7.781924 8.439140 3.557949 1.402821 3.509745 2.808059 0.000000 6.213023 4.746016 4.317191 5.925930 4.404653 9.771680 10.925316 2.356613 4.099981 5.650579 6.531133 7.979330 8.694391 3.715482 2.764936 4.493560 1.366275 2.418431 0.000000 6.173278 5.509920 5.387496 6.585786 5.118429 10.164445 11.152750 2.751763 3.685319 6.347569 7.033692 8.430017 9.029908 4.122364 2.391597 4.476501 2.418845 1.374289 1.414572 0.000000 4.244944 2.678984 3.225730 3.761863 1.225815 5.097675 5.935491 3.798482 4.617052 1.384874 1.378765 2.924664 3.633992 3.138801 4.617643 3.762626 4.260155 5.695307 5.366636 6.007003 0.000000 4.698023 4.532217 5.420978 4.996110 3.598638 3.500197 3.494691 5.942405 5.982939 2.905245 1.395014 1.330420 1.331008 5.021818 6.438962 5.079118 6.658715 7.578806 7.726573 8.150468 2.519940 0.000000 4.730993 5.254151 6.376335 5.061767 5.469519 1.339278 3.572375 7.145044 6.839611 3.906052 3.547858 1.339128 2.731640 5.932784 7.587336 5.759054 8.051097 8.879598 9.239105 9.621823 4.260356 2.270113 0.000000 6.119767 6.668516 7.632672 6.892219 5.772157 3.583625 1.340976 8.039698 7.700376 5.082556 3.510480 2.707459 1.337735 7.088254 8.348369 6.883706 8.841389 9.452487 9.853037 10.143244 4.761581 2.255086 2.353568 0.000000 5.744447 6.486020 7.566264 6.411020 6.233314 2.345421 2.333409 8.158849 7.728037 5.026890 4.069215 2.388830 2.405187 7.036650 8.497628 6.775276 9.055144 9.715782 10.168311 10.479271 5.087480 2.674539 1.388171 1.394219 0.000000 4.194124 4.539543 5.713222 3.712446 6.032896 1.449273 5.953389 6.842440 6.626327 3.860257 4.832610 2.680234 4.923558 5.462399 7.401256 5.366371 7.781159 8.796365 9.078426 9.540775 4.879551 4.010519 2.394916 4.746683 3.669636 0.000000 7.995373 8.523899 9.333197 8.994408 6.906971 5.965692 1.446844 9.448344 9.106239 6.906352 4.813505 4.926961 2.701713 8.746103 9.634393 8.534565 10.122810 10.521263 10.936390 11.132771 6.189923 4.032156 4.754713 2.401370 3.666810 7.146277 0.000000 5.586984 3.052338 2.244053 4.301088 3.260464 8.359969 9.957735 2.094699 4.360172 4.055246 5.387457 6.629902 7.660653 2.805188 3.368143 4.078172 1.076872 3.883341 2.163741 3.421585 4.052158 6.539359 7.912412 8.779830 8.962278 7.565568 10.127352 0.000000 5.432542 6.067968 6.441399 6.893775 5.863796 9.866200 10.797165 3.386438 2.772991 6.763871 7.267894 8.356663 8.910205 4.366746 2.141371 4.013476 3.889277 1.081729 3.417510 2.159056 6.472205 8.140085 9.373736 9.863665 10.136160 9.352295 10.840905 4.963841 0.000000 3.448721 2.339185 3.422868 2.541597 3.174205 3.376105 5.781170 4.539857 4.930239 1.035951 2.469039 1.808920 3.805660 3.335117 5.324074 3.708453 5.290160 6.640805 6.571008 7.169041 2.060295 2.482962 2.962485 4.447949 4.180143 2.871847 6.494912 5.032464 7.357055 0.000000 7.223499 5.418767 4.729201 6.629933 4.928417 10.566522 11.628789 3.331472 5.179504 6.306850 7.153684 8.717327 9.366946 4.623319 3.846485 5.517051 2.107724 3.399274 1.081614 2.175905 5.979642 8.415599 10.010345 10.571004 10.933705 9.860493 11.576237 2.487341 4.320084 7.280211 0.000000 7.170989 6.580233 6.386836 7.658708 6.032139 11.212062 12.014232 3.834177 4.601570 7.394294 7.959978 9.446758 9.921579 5.203648 3.379384 5.499418 3.390659 2.133607 2.165417 1.082659 6.981419 9.104215 10.638338 11.055349 11.450959 10.613259 11.911985 4.315552 2.500159 8.225966 2.503101 0.000000 5.425808 4.676362 5.182435 5.652581 2.425879 5.506227 4.619721 5.338065 5.765941 3.231363 1.013667 3.225205 2.406894 4.871747 5.849398 5.162374 5.762059 6.727583 6.614089 7.066195 2.013188 2.045991 4.313734 3.738786 4.583267 5.805465 4.509245 5.682130 7.336927 3.472154 7.174768 7.908213 0.000000 6.440248 7.406468 8.520682 7.192188 7.305609 2.619274 2.595143 9.124354 8.569293 6.012234 5.148772 3.371165 3.382649 7.962411 9.416835 7.621458 10.063424 10.647023 11.184724 11.462004 6.150829 3.754194 2.166476 2.170998 1.079676 4.063272 4.039235 9.978584 11.022679 5.111093 11.970116 12.435340 5.642355 0.000000 3.118754 3.924724 5.242249 3.103720 5.556694 2.096996 6.184355 5.983265 5.600360 3.442848 4.581151 2.679319 4.945862 4.595853 6.439255 4.360007 7.019594 7.835441 8.279776 8.647430 4.476732 3.931457 2.712846 4.938203 4.013940 1.090352 7.285894 6.917675 8.349810 2.530383 9.120347 9.713686 5.554199 4.524367 0.000000 4.644510 4.121201 5.100761 3.366916 5.636760 2.097648 6.197099 6.680577 6.830561 3.412232 4.583905 2.668829 4.950773 5.338822 7.427339 5.522233 7.461212 8.810345 8.797983 9.411984 4.509465 3.930710 2.713938 4.947140 4.023109 1.090616 7.300348 7.105092 9.472601 2.514135 9.491687 10.490130 5.572638 4.537795 1.790682 0.000000 4.803184 5.329859 6.475882 4.289831 7.067802 2.022535 6.698828 7.641697 7.336486 4.851615 5.920073 3.738716 5.903275 6.245623 8.167249 6.090234 8.600363 9.568505 9.901850 10.346181 5.936095 5.065511 3.249446 5.578989 4.367772 1.087641 7.973500 8.381695 10.093299 3.901154 10.691359 11.420033 6.890613 4.531209 1.786237 1.786658 0.000000 8.307686 8.382956 9.043532 8.944823 6.591613 6.218885 2.096177 9.388403 9.308735 6.726979 4.574217 4.966265 2.698478 8.734743 9.704543 8.695592 9.932337 10.574752 10.749872 11.062530 5.938271 3.964119 4.966822 2.722957 4.027945 7.309711 1.090451 9.845456 10.982067 6.409749 11.306560 11.836849 4.183145 4.521317 7.503539 7.300896 8.185161 0.000000 7.547676 8.271803 9.107442 8.831571 6.513446 6.210395 2.095752 8.890983 8.434492 6.729128 4.566468 4.964266 2.699764 8.286091 8.957501 7.993733 9.590255 9.765041 10.316291 10.407155 5.903373 3.962151 4.961134 2.721309 4.022309 7.297009 1.090561 9.695686 10.018499 6.403160 10.982984 11.142680 4.158307 4.513249 7.273187 7.503807 8.171912 1.789465 0.000000 8.919753 9.588465 10.414160 10.014481 7.987850 6.696311 2.019907 10.500233 10.071940 7.972435 5.900931 5.897068 3.758331 9.796135 10.638317 9.530432 11.190073 11.501826 11.980971 12.137386 7.277098 5.082655 5.572506 3.253135 4.352339 7.962500 1.087917 11.209749 11.773848 7.523573 12.622747 12.893719 5.583729 4.489577 8.150344 8.166798 8.718647 1.787037 1.786964 0.000000 C14H13ClN6O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.70499999999976 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6549,1.427,2.1983;-1.4808,1.297,-1.1903;-2.2443,1.052,-2.4108;-1.1125,2.6671,-.8366;-.8561,-1.5903,-1.5565;3.639,2.4157,.3409;5.6601,-1.7961,.5539;-3.4079,-.3211,.0649;-2.791,-.1775,2.2416;.0104,.5167,-1.2912;1.3359,-1.3926,-.9971;2.4801,.5412,-.3478;3.4934,-1.6111,-.2384;-2.3116,.5424,.1437;-3.6687,-.7238,1.3743;-1.9791,.5696,1.4962;-4.1516,-.7776,-.9947;-4.7371,-1.5971,1.6266;-5.186,-1.636,-.7495;-5.4897,-2.0485,.569;.0971,-.8655,-1.2944;2.4892,-.7797,-.5067;3.5957,1.0911,.1485;4.5978,-1.0361,.2505;4.7143,.3354,.4723;2.4612,3.1962,.0186;5.5784,-3.2259,.3483;-3.8736,-.4282,-1.9746;-4.9314,-1.8928,2.6488;.8226,1.0202,-.8913;-5.7679,-1.9932,-1.5883;-6.3166,-2.7258,.7414;1.3759,-2.4032,-1.0644;5.6139,.7791,.8719;1.6148,2.881,.6295;2.2195,3.1052,-1.041;2.7336,4.2222,.2552;5.409,-3.4536,-.7046;4.785,-3.6565,.9602;6.5467,-3.6077,.6649; 0.3034743 0.1012927 0.0935631 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= 1186 RedAO= T EigKep= 1.07D-06 NBF= 1186 NBsUse= 1184 1.00D-06 EigRej= 9.77D-07 NBFU= 1184 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= 1303 1302 1302 1303 1303 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2104.76877033718 -2104.91016261496 -0.141392277774 -2104.90619116718 0.003971447780 -2104.91313937177 -0.006948204596 -2104.91330454095 -0.000165169177 -2104.91332047489 -0.000015933941 -2104.91332306805 -0.000002593162 -2104.91332331749 -0.000000249441 -2104.91332333850 -0.000000021010 -2104.91332334036 -0.000000001851 -2104.91332334018 0.000000000172 -2104.91332334034 -0.000000000158 -2104.91332334008 0.000000000266 -2104.91332334 13 2.097744384830e+03 -1.085640355145e+04 3.701493065425e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320963886 LenY= 11319145434 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. PT21408.900S Mon Sep 9 05:22:30 2024 -101.57793 -89.08870 -19.17747 -19.17554 -19.14973 -19.14785 -19.12434 -14.42749 -14.37487 -14.37103 -14.33027 -14.32966 -14.32463 -10.34083 -10.30727 -10.29273 -10.29100 -10.28688 -10.26752 -10.25173 -10.23496 -10.21811 -10.21690 -10.19923 -10.19737 -10.19353 -10.18078 -9.49289 -8.14209 -7.25691 -7.24809 -7.24751 -6.10607 -6.10451 -6.10425 -1.14545 -1.09921 -1.09288 -1.08754 -1.06698 -1.03523 -1.02172 -0.95678 -0.95274 -0.93253 -0.90437 -0.88018 -0.85481 -0.80608 -0.78319 -0.77570 -0.74295 -0.72189 -0.70331 -0.69259 -0.66789 -0.65400 -0.63503 -0.63030 -0.61258 -0.58555 -0.57980 -0.56555 -0.54367 -0.53375 -0.52434 -0.51747 -0.51587 -0.50146 -0.49898 -0.49746 -0.49565 -0.48424 -0.48041 -0.47708 -0.47543 -0.47187 -0.46319 -0.45179 -0.44004 -0.43415 -0.42008 -0.40426 -0.40243 -0.39768 -0.38731 -0.37646 -0.37418 -0.36895 -0.36545 -0.36323 -0.36261 -0.35075 -0.34580 -0.34277 -0.34051 -0.33621 -0.32406 -0.31996 -0.31246 -0.30578 -0.29411 -0.29180 -0.26731 -0.24983 -0.24403 -0.05998 -0.05189 -0.04102 -0.02587 -0.00638 -0.00331 0.00246 0.00926 0.01129 0.01643 0.02052 0.02366 0.02772 0.03137 0.03674 0.03883 0.04296 0.04389 0.04622 0.04831 0.05144 0.05842 0.05988 0.06297 0.06806 0.06944 0.07160 0.07257 0.07928 0.08188 0.08264 0.08532 0.08870 0.09245 0.09558 0.10304 0.10577 0.10720 0.10770 0.10937 0.11419 0.11506 0.11901 0.12163 0.12354 0.13257 0.13321 0.13769 0.13842 0.14168 0.14298 0.14728 0.14789 0.15032 0.15318 0.15587 0.15951 0.16080 0.16168 0.16543 0.16744 0.16763 0.17046 0.17735 0.17961 0.18322 0.18611 0.18797 0.19137 0.19272 0.19626 0.19735 0.20080 0.20239 0.20258 0.20449 0.20530 0.21280 0.21453 0.21534 0.21698 0.22392 0.22572 0.22754 0.22923 0.23110 0.23395 0.23820 0.23941 0.24451 0.24485 0.24671 0.25162 0.25446 0.25491 0.25969 0.26222 0.26280 0.26530 0.26745 0.27128 0.27205 0.27331 0.27560 0.28019 0.28138 0.28318 0.28520 0.28703 0.28881 0.29176 0.29230 0.29618 0.29927 0.30217 0.30664 0.30751 0.31226 0.31527 0.31724 0.32106 0.32264 0.32419 0.32844 0.33031 0.33448 0.33678 0.33690 0.33854 0.34103 0.34562 0.35028 0.35055 0.35447 0.35516 0.36020 0.36349 0.36908 0.37102 0.37576 0.37965 0.38177 0.38250 0.38837 0.38889 0.39002 0.39487 0.39934 0.40330 0.40674 0.40938 0.41161 0.41483 0.41876 0.42459 0.42759 0.43072 0.43540 0.43836 0.43934 0.44231 0.44642 0.44985 0.45501 0.46077 0.46317 0.46530 0.47142 0.47280 0.48041 0.48181 0.48438 0.48840 0.49414 0.49597 0.50126 0.50658 0.50788 0.51295 0.51704 0.52232 0.52862 0.53236 0.53472 0.54081 0.54450 0.54816 0.55192 0.55752 0.56220 0.56685 0.56817 0.57212 0.57281 0.57781 0.57939 0.58438 0.58645 0.59058 0.59579 0.59582 0.60052 0.60124 0.60234 0.60621 0.60897 0.61796 0.62152 0.62264 0.62613 0.62888 0.63270 0.63706 0.64228 0.64555 0.64641 0.64914 0.65179 0.66006 0.66073 0.66401 0.66900 0.67346 0.67514 0.68081 0.68361 0.68409 0.69290 0.69667 0.69930 0.70048 0.70346 0.71041 0.71134 0.71476 0.72436 0.72819 0.72972 0.73202 0.73623 0.73992 0.74450 0.75157 0.75337 0.75649 0.75984 0.76108 0.76370 0.76566 0.77059 0.77169 0.77997 0.78219 0.78936 0.79167 0.79803 0.79880 0.80462 0.80613 0.81456 0.81850 0.82243 0.82702 0.83185 0.83415 0.83835 0.84374 0.85131 0.85412 0.86024 0.86485 0.86648 0.86922 0.87328 0.87623 0.88199 0.88819 0.89447 0.89856 0.90331 0.91210 0.91753 0.92202 0.92600 0.93269 0.94376 0.94626 0.95263 0.95595 0.95673 0.96208 0.96518 0.97153 0.97773 0.98139 0.98755 0.99209 0.99563 0.99686 1.00217 1.00801 1.01375 1.02218 1.02392 1.02725 1.03273 1.03950 1.04182 1.04586 1.04838 1.05544 1.06246 1.06331 1.07035 1.07534 1.07874 1.07922 1.08654 1.09192 1.09274 1.10035 1.10415 1.10539 1.11005 1.11303 1.11745 1.12286 1.12947 1.13038 1.13975 1.14078 1.14420 1.14743 1.15323 1.15708 1.16438 1.16719 1.16804 1.17058 1.17843 1.18174 1.18452 1.18875 1.19254 1.19349 1.20225 1.20260 1.20789 1.21208 1.21549 1.22092 1.22317 1.22533 1.22669 1.23473 1.23814 1.24111 1.24613 1.25011 1.25394 1.25803 1.26391 1.26668 1.26941 1.27341 1.27366 1.28062 1.28453 1.28783 1.29376 1.30165 1.30668 1.30896 1.31208 1.32842 1.33012 1.33099 1.33690 1.33801 1.34561 1.35322 1.35809 1.36173 1.36194 1.37282 1.37564 1.37899 1.38295 1.38771 1.39571 1.39915 1.40212 1.40503 1.40990 1.41466 1.41839 1.42196 1.42862 1.43663 1.44181 1.44434 1.45438 1.46085 1.46656 1.46859 1.47316 1.47418 1.48422 1.48870 1.49018 1.49609 1.50590 1.50878 1.51181 1.51469 1.52465 1.52705 1.54125 1.54296 1.54624 1.55686 1.55774 1.56560 1.57061 1.57303 1.58336 1.59234 1.59895 1.60420 1.61107 1.62082 1.62798 1.63348 1.63998 1.64534 1.66393 1.67169 1.67219 1.68011 1.68640 1.69573 1.70068 1.71147 1.71928 1.72948 1.73190 1.74750 1.75431 1.76647 1.77318 1.77648 1.78025 1.79396 1.79775 1.81236 1.81445 1.81787 1.82322 1.83060 1.84405 1.85432 1.85728 1.86461 1.87348 1.88235 1.88830 1.89588 1.91534 1.91793 1.92298 1.92816 1.93748 1.94223 1.95211 1.95490 1.95901 1.97026 1.97332 1.98210 1.98498 1.99014 1.99913 2.00398 2.00521 2.01582 2.02005 2.03379 2.04481 2.05148 2.05452 2.06324 2.06995 2.08084 2.08788 2.09164 2.09768 2.09888 2.10259 2.10969 2.11685 2.11935 2.12473 2.13115 2.14014 2.15622 2.15894 2.16630 2.16947 2.17700 2.18495 2.18754 2.19719 2.19778 2.20372 2.22725 2.22807 2.23238 2.23835 2.25388 2.27230 2.27841 2.28542 2.31036 2.31719 2.32019 2.33212 2.34497 2.35740 2.36715 2.38170 2.38728 2.39479 2.40183 2.40849 2.42423 2.43907 2.44822 2.45105 2.46051 2.47102 2.48759 2.49769 2.50509 2.51162 2.52582 2.53137 2.54050 2.54275 2.55984 2.56472 2.57599 2.58297 2.59869 2.60252 2.61961 2.63054 2.63531 2.65627 2.65992 2.66390 2.69480 2.70781 2.71476 2.72177 2.73317 2.74393 2.74657 2.76010 2.76474 2.77228 2.78577 2.79275 2.79851 2.80808 2.81468 2.82807 2.83389 2.83864 2.84755 2.85196 2.85776 2.86853 2.87067 2.87946 2.88229 2.88572 2.89194 2.90034 2.90275 2.91054 2.91577 2.91874 2.92518 2.92954 2.93058 2.93859 2.94630 2.94983 2.95873 2.96684 2.96932 2.97507 2.98075 2.98232 2.98952 3.00070 3.00867 3.01952 3.02412 3.03991 3.04119 3.04586 3.04882 3.06143 3.07254 3.07425 3.08118 3.09797 3.10406 3.11116 3.12204 3.13363 3.14619 3.15606 3.18003 3.18939 3.19288 3.19498 3.20344 3.21613 3.22705 3.23963 3.24653 3.25450 3.26410 3.27232 3.28311 3.29618 3.29906 3.30464 3.31196 3.32077 3.32848 3.33429 3.33457 3.34006 3.34690 3.34988 3.35651 3.35803 3.37076 3.38931 3.39498 3.40671 3.41289 3.42717 3.44642 3.44874 3.45953 3.47271 3.48819 3.48843 3.49120 3.49843 3.50512 3.51447 3.51968 3.52484 3.53682 3.54064 3.54882 3.55268 3.55811 3.56500 3.57142 3.57637 3.58282 3.58947 3.59829 3.60092 3.60648 3.61179 3.61414 3.62353 3.63393 3.64049 3.64693 3.64859 3.66547 3.67164 3.67253 3.68044 3.69584 3.70134 3.70717 3.70894 3.71695 3.72055 3.72371 3.74932 3.75686 3.76466 3.76915 3.77153 3.79180 3.80245 3.80391 3.80917 3.81843 3.82174 3.83045 3.83739 3.84234 3.85394 3.86703 3.88331 3.88922 3.90847 3.91303 3.92227 3.92864 3.93046 3.94442 3.95296 3.96038 3.97094 3.97640 3.99873 4.01117 4.05194 4.05659 4.06778 4.07792 4.08453 4.10573 4.10946 4.12186 4.15135 4.15212 4.16667 4.16938 4.18046 4.18317 4.19364 4.20586 4.21637 4.22622 4.22815 4.23659 4.23882 4.25122 4.25495 4.25851 4.26918 4.27899 4.28017 4.28586 4.29610 4.32226 4.32853 4.34104 4.34416 4.34842 4.35208 4.36124 4.36730 4.37952 4.38646 4.39211 4.39701 4.40698 4.41645 4.41830 4.42446 4.43020 4.43595 4.46627 4.47159 4.47853 4.48267 4.49241 4.50015 4.50907 4.51225 4.51743 4.52988 4.54469 4.55138 4.55959 4.57016 4.58008 4.58363 4.60972 4.62415 4.63245 4.64868 4.65688 4.66651 4.66803 4.68197 4.69063 4.69958 4.71489 4.72586 4.74351 4.76018 4.78887 4.80509 4.81208 4.81929 4.85035 4.86632 4.87579 4.89283 4.94182 4.94962 4.96202 4.97168 4.97864 5.01107 5.01306 5.02537 5.03576 5.03754 5.04286 5.06244 5.08314 5.09267 5.10283 5.11160 5.11838 5.13232 5.14062 5.15940 5.17085 5.18456 5.20073 5.21029 5.21526 5.21833 5.22254 5.24533 5.25416 5.25830 5.26382 5.27048 5.27214 5.27776 5.30013 5.30887 5.32100 5.34288 5.34725 5.36707 5.37997 5.40971 5.41336 5.42885 5.44404 5.46271 5.48349 5.50880 5.51845 5.53766 5.55483 5.55990 5.60781 5.62313 5.63160 5.64968 5.66124 5.66888 5.67179 5.67983 5.70403 5.71815 5.75009 5.75815 5.78610 5.79644 5.82364 5.84664 5.84898 5.85131 5.86193 5.88680 5.90602 5.92385 5.93418 5.94017 5.95819 5.96980 5.98049 5.99435 6.00834 6.12103 6.12938 6.16098 6.18034 6.24525 6.26007 6.28523 6.33836 6.34903 6.35238 6.38179 6.49191 6.54294 6.56000 6.57600 6.63467 6.69030 6.75343 6.86525 6.87092 6.93309 7.00553 7.06966 7.09820 7.13307 7.14135 7.14882 7.16533 7.17705 7.19321 7.25067 7.26705 7.27183 7.27435 7.28648 7.29442 7.31778 7.32754 7.33591 7.34604 7.34986 7.35296 7.38931 7.39210 7.40284 7.40466 7.41601 7.44027 7.44659 7.45375 7.47644 7.48524 7.50047 7.52187 7.53504 7.55350 7.55639 7.60764 7.62525 7.65148 7.65495 7.68716 7.77238 7.78861 7.87966 7.90629 7.92786 7.92897 7.94569 7.94597 7.97010 7.98764 8.00828 8.02673 8.04805 8.08250 8.10511 8.10713 8.14353 8.15132 8.17668 8.19077 8.27577 8.28324 8.34382 8.35715 8.37659 8.46839 8.47914 8.54319 8.56742 8.61662 8.85887 9.22447 10.13341 10.32001 10.33205 10.39306 10.43573 10.44002 10.47555 10.49435 10.55998 10.57752 10.58238 10.60628 10.65699 10.66665 10.67342 10.71406 10.73263 10.75673 10.83136 10.94923 10.98471 11.09145 11.10141 11.16902 11.20330 11.28319 11.45023 11.46516 11.51291 11.70713 11.88364 14.33799 14.35214 14.36703 14.40486 14.40850 14.41227 14.43194 14.44299 14.46201 14.46912 14.47988 14.48165 14.49831 14.51746 14.52329 14.53635 14.65537 14.67548 14.77159 14.86075 15.00326 15.02214 15.07327 15.10035 15.10415 17.86353 17.98386 18.23982 24.25179 24.30060 24.30156 24.48773 24.61596 24.82989 25.16597 25.19884 25.22524 25.23302 25.29972 25.47857 25.59963 25.74453 26.25508 27.03674 28.58156 35.95102 36.15143 36.19044 36.31749 36.34101 36.40758 50.08610 50.17375 50.25910 50.26860 50.46483 190.28150 216.16882 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S O O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.526955 0.828183 -0.547721 -0.580697 -0.809412 -0.727086 -0.693743 -0.743152 -0.998563 -0.644312 -0.996025 -1.048823 -1.095626 0.725280 0.851297 0.227207 0.293165 0.036024 -0.204003 -0.177709 1.415410 1.429515 0.980844 0.916281 -0.320404 -0.203899 -0.106815 0.220115 0.171247 0.436657 0.167273 0.168493 0.281356 0.163698 0.235156 0.194517 0.164731 0.178757 0.177940 0.161803 -0.00000 1.7500 -5.2983 1.0980 5.6868 -124.6788 -159.2043 -183.5153 9.3132 -3.7301 0.7040 31.1207 -3.4048 -27.7158 9.3132 -3.7301 0.7040 -130.1251 -33.4890 -10.8931 66.6568 -165.6895 -3.4540 30.5444 -10.4609 17.6461 -0.3309 -9681.1293 -2577.6540 -1801.6946 172.7675 55.0409 -101.3616 3.3042 39.0912 11.8299 -1823.0939 -2112.7740 -738.8782 -40.0691 -25.6621 55.1959 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS ALCAMI 2024-09-09T00:00:00.000 0 Single Point imazosulfuronCONF193 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2104.9133233 RMSD=1.776e-09 Dipole=-0.6446069,-2.1360171,-0.1664654 Quadrupole=23.414474,-3.232004,-20.18247,-6.67437,-1.9795031,-2.7594414 PG=C01 [X(C14H13Cl1N6O5S1)] 0 0.6537980843 1.1710168482 -2.3462891234 0 1.4849432998 1.4817840014 1.0292325843 0 2.2544302892 1.4068668041 2.2680950773 0 1.0874461394 2.7890509221 0.5087500554 0 0.9217339778 -1.349801569 1.7545358014 0 -3.6586263398 2.2936646175 -0.6120147821 0 -5.590356499 -1.9531482512 -0.2914883341 0 3.4448093404 -0.2395996118 -0.0210888551 0 2.8232961629 -0.3813998443 -2.19661577 0 0.0106698697 0.6891130755 1.2316383388 0 -1.2744384323 -1.2691367389 1.1823276457 0 -2.4597573313 0.5442089122 0.3009754637 0 -3.4273468049 -1.6255989133 0.4641559785 0 2.3304824636 0.5842256058 -0.2032211953 0 3.7130337688 -0.7968199289 -1.2710044583 0 1.996354034 0.4356612305 -1.5474186448 0 4.1988892663 -0.5447780129 1.0845223562 0 4.799527336 -1.6722503946 -1.4161246456 0 5.2509535633 -1.4052027226 0.9447452176 0 5.5623557747 -1.9724914568 -0.3131206937 0 -0.046752904 -0.6833636363 1.4073825195 0 -2.4407715328 -0.7464367907 0.6232955587 0 -3.5871589182 1.0045220405 -0.2561078469 0 -4.5441132861 -1.1391977781 -0.0888180872 0 -4.6897533846 0.1912374251 -0.4794316599 0 -2.4972693018 3.1326411723 -0.3934764279 0 -5.4782178965 -3.344170646 0.09039941 0 3.9142925273 -0.0818159464 2.0142126281 0 4.9992136299 -2.0889801321 -2.3941837519 0 -0.8123391913 1.1218054321 0.7748804027 0 5.8410031624 -1.6428269188 1.8195398895 0 6.4032169558 -2.6485803028 -0.4025968488 0 -1.29298829 -2.2641188948 1.3751692991 0 -5.5988362971 0.56268894 -0.928088359 0 -1.6448877077 2.7615421297 -0.9632121344 0 -2.2529389921 3.1795239169 0.6683843396 0 -2.7915137782 4.1152782869 -0.7551493829 0 -5.303259794 -3.435165354 1.1628697924 0 -4.6763657958 -3.8310256177 -0.4657748621 0 -6.4384872887 -3.7825247243 -0.172833248