Gaussian 16 GINC-GASCONES ALCAMI Optimization clomeprop CONF5 water EM64L-G16RevC.01 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 84 84 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C16H15Cl2NO2)] C1[X(C16H15Cl2NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 309.08269999999976 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.062,.6752,1.8094;-5.7893,.0092,-.7674;.0037,-.6089,-.4241;3.0795,-.9444,-2.0696;2.4764,-.0841,-.044;.8181,-1.2121,-1.4142;-1.3256,-.5031,-.5758;2.2447,-.7165,-1.209;.7859,-2.7285,-1.3151;-3.3926,.3039,.4566;-2.0131,.121,.4716;-2.0373,-.9534,-1.6765;3.6687,.4504,.4599;-4.0676,-.1722,-.6714;-3.4118,-.7852,-1.7195;-4.145,.9686,1.565;3.5833,1.0921,1.697;4.9031,.3733,-.1843;4.7074,1.6477,2.282;6.0221,.937,.415;5.9382,1.575,1.6431;.5173,-.8826,-2.4137;1.1053,-3.0591,-.3264;1.4502,-3.1675,-2.0575;-.2141,-3.1185,-1.5013;1.6681,.0392,.5491;-1.5473,-1.4369,-2.5097;-3.9627,-1.1408,-2.5788;-4.8909,.2932,1.9851;-4.6765,1.8472,1.1982;-3.4974,1.2895,2.3747;2.6293,1.1568,2.208;5.0071,-.1171,-1.1377;4.6173,2.1393,3.2415;6.974,.87,-.0951;6.8186,2.009,2.0973; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484871/Gau-231099.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484871/" 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 clomeprop CONF5 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 3 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 12 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 11 14 6 7 8 8 13 26 8 9 22 11 12 23 24 25 11 14 16 15 27 17 18 15 28 29 30 31 19 32 20 33 21 34 21 35 36 1.7324 1.7338 1.4168 1.3421 1.2204 1.3457 1.4004 1.01 1.5242 1.52 1.0945 1.3997 1.3859 1.0903 1.0886 1.0893 1.3916 1.3981 1.4955 1.3854 1.0808 1.3963 1.3945 1.38 1.0809 1.0904 1.0904 1.0853 1.3837 1.0841 1.3889 1.0772 1.3887 1.0818 1.3865 1.0821 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 13 3 3 3 8 8 9 3 3 11 4 4 5 6 6 6 23 23 24 11 11 14 1 1 7 7 7 15 5 5 17 2 2 10 12 12 14 10 10 10 29 29 30 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 13 26 26 8 9 22 9 22 22 11 12 12 5 6 6 23 24 25 24 25 25 14 16 16 7 10 10 15 27 27 17 18 18 10 15 15 14 28 28 29 30 31 30 31 31 19 32 32 20 33 33 21 34 34 21 35 35 20 36 36 121.5929 129.6009 115.3348 115.0538 107.7874 111.5292 110.6107 109.5998 106.3961 110.7377 115.9141 124.9469 119.1379 125.4837 118.9863 115.5011 110.8136 110.1741 111.4323 108.5026 108.3863 107.4169 116.2685 123.308 120.4234 116.7999 120.6937 122.5057 119.6533 121.6491 118.6976 116.2396 124.4947 119.2648 119.2447 118.4401 122.3153 120.118 119.3673 120.5145 110.7583 110.7358 112.5925 107.1697 107.6871 107.6736 120.6254 119.9258 119.4488 119.4334 121.2993 119.2672 120.3003 119.326 120.3738 121.3485 118.7031 119.9483 119.0274 120.4792 120.4933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 13 13 26 26 8 8 26 26 3 3 9 9 22 22 3 3 3 8 8 8 22 22 22 3 3 12 12 3 3 11 11 14 14 16 16 11 11 16 16 11 11 11 14 14 14 7 7 27 27 5 5 18 18 5 5 17 17 2 2 10 10 13 13 32 32 13 13 33 33 17 17 34 34 18 18 35 35 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 7 7 8 8 8 8 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 9 22 11 12 4 6 4 6 17 18 17 18 4 5 4 5 4 5 23 24 25 23 24 25 23 24 25 1 10 1 10 15 27 15 27 1 7 1 7 2 15 2 15 29 30 31 29 30 31 14 28 14 28 19 32 19 32 20 33 20 33 12 28 12 28 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 36 158.8871 -80.7633 42.9505 -179.6059 0.0118 0.0538 178.0677 178.8019 -3.1842 178.0222 -2.3197 -0.7288 178.9293 -168.9227 12.9261 69.5206 -108.6306 -50.2531 131.5957 -57.544 -177.6341 63.2352 61.7354 -58.3546 -177.4853 178.8142 58.7242 -60.4065 0.2715 179.9591 -179.3698 0.3178 -179.9143 0.1302 -0.3079 179.7366 179.6483 -0.0274 -0.2903 -179.966 179.7368 -0.2777 -0.3227 179.6628 -120.6089 120.6367 0.0305 59.455 -59.2995 -179.9056 0.0162 -179.8156 179.973 0.1412 179.7038 -0.2232 0.0268 -179.9002 -179.7408 0.1295 -0.0924 179.7779 -179.7256 0.1042 0.2888 -179.8814 0.0767 -179.9552 -179.996 -0.0279 0.0567 179.9829 -179.8162 0.1099 -0.1122 179.9498 179.92 -0.0179 0.0457 179.9837 -179.8795 0.0584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 589 A 568 A 910 589 1848.8203633357 36 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= 568 RedAO= T EigKep= 1.25D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.23D-07 NBFU= 565 Berny optimization. local minimum Step number 25 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00293 0.00317 0.00460 0.00830 0.01561 0.01695 0.01985 0.02061 0.02155 0.02159 0.02201 0.02209 0.02222 0.02237 0.02240 0.02249 0.02249 0.02255 0.02265 0.02276 0.02293 0.02319 0.02332 0.02352 0.03341 0.04098 0.05288 0.05794 0.05844 0.06316 0.07117 0.07464 0.08145 0.14152 0.15647 0.15851 0.15973 0.15984 0.15997 0.16000 0.16004 0.16010 0.16017 0.16066 0.16101 0.16160 0.16495 0.18332 0.20063 0.21219 0.22017 0.22082 0.22775 0.23330 0.23808 0.24731 0.24960 0.25177 0.25368 0.26152 0.28196 0.29235 0.29750 0.29998 0.32169 0.32924 0.32984 0.34384 0.34740 0.34772 0.34860 0.34926 0.35024 0.35496 0.35575 0.35753 0.35780 0.35824 0.35888 0.36067 0.36484 0.39059 0.42826 0.42883 0.43346 0.43951 0.44904 0.46061 0.46547 0.47024 0.47483 0.47728 0.48026 0.48439 0.48485 0.49748 0.51723 0.54987 0.57509 0.63106 0.94047 -1.93223844e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 3.33532 3.34314 2.72539 2.57859 2.33198 2.55188 2.67042 1.91712 2.89889 2.87812 2.06559 2.65659 2.63191 2.06464 2.06095 2.06175 2.64740 2.65278 2.84187 2.62670 2.04284 2.65121 2.64640 2.61966 2.04499 2.06588 2.06587 2.05341 2.62730 2.05053 2.63668 2.03811 2.63870 2.04855 2.63351 2.04898 2.04792 2.10721 2.26468 1.99579 2.02154 1.89882 1.92521 1.91598 1.94108 1.84112 1.93956 2.04020 2.16431 2.07829 2.19214 2.07152 2.01949 1.92101 1.92027 1.91585 1.90391 1.90333 1.89920 2.02107 2.15520 2.10690 2.04259 2.10000 2.14058 2.09133 2.10653 2.08524 2.03652 2.15892 2.08764 2.08259 2.05628 2.14431 2.09073 2.09257 2.09984 1.92383 1.92498 1.95969 1.87127 1.89054 1.89090 2.09931 2.08672 2.09716 2.08465 2.10034 2.09819 2.10035 2.08362 2.09921 2.11320 2.07507 2.09491 2.08120 2.10069 2.10129 2.39921 -1.75042 0.39260 -2.76164 0.41030 0.01900 -3.11259 3.10549 -0.02611 2.97627 -0.18133 -0.10954 3.01604 3.12716 -0.02370 1.00323 -2.14762 -1.10137 2.03096 -1.02447 -3.12306 1.07060 1.08400 -1.01458 -3.10411 3.12956 1.03097 -1.05855 0.03354 -3.11466 -3.13684 -0.00185 3.12102 -0.00647 0.01040 -3.11709 3.12897 -0.00581 -0.00667 -3.14144 -3.13743 0.00527 -0.00162 3.14108 -2.11881 2.10140 -0.00933 1.02902 -1.03395 3.13850 -0.01100 3.14139 3.11666 -0.01414 3.12987 -0.01302 0.00360 -3.13929 -3.13022 0.00769 -0.00508 3.13283 -3.13750 -0.00675 0.00299 3.13375 0.00022 3.14136 -3.14007 0.00107 0.00283 3.14118 -3.13509 0.00326 -0.00250 3.14046 3.13955 -0.00068 0.00097 3.14120 -3.13734 0.00288 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 0.00001 -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 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -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 0.00001 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00005 -0.00005 -0.00005 -0.00005 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 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 -0.00002 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00003 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00009 -0.00009 -0.00011 0.00015 0.00017 0.00001 -0.00000 -0.00004 -0.00005 0.00000 -0.00000 0.00005 0.00005 0.00003 0.00004 0.00003 0.00004 0.00003 0.00004 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00003 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00003 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00009 -0.00009 -0.00011 0.00013 0.00016 0.00001 -0.00000 -0.00004 -0.00005 -0.00004 -0.00005 0.00000 -0.00000 0.00005 0.00006 0.00005 0.00006 0.00006 0.00007 0.00003 0.00003 0.00003 0.00005 0.00005 0.00004 0.00005 0.00005 0.00005 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 3.33532 3.34313 2.72539 2.57859 2.33199 2.55189 2.67042 1.91712 2.89890 2.87811 2.06559 2.65660 2.63191 2.06465 2.06096 2.06176 2.64742 2.65277 2.84187 2.62670 2.04284 2.65121 2.64641 2.61967 2.04499 2.06589 2.06587 2.05341 2.62730 2.05053 2.63668 2.03811 2.63870 2.04855 2.63352 2.04898 2.04792 2.10719 2.26468 1.99579 2.02153 1.89884 1.92520 1.91597 1.94108 1.84113 1.93955 2.04021 2.16429 2.07830 2.19214 2.07151 2.01949 1.92100 1.92027 1.91585 1.90391 1.90333 1.89920 2.02108 2.15523 2.10686 2.04257 2.10003 2.14057 2.09133 2.10652 2.08525 2.03651 2.15893 2.08764 2.08257 2.05630 2.14431 2.09073 2.09256 2.09984 1.92383 1.92498 1.95971 1.87126 1.89054 1.89089 2.09931 2.08672 2.09715 2.08466 2.10034 2.09818 2.10036 2.08362 2.09921 2.11320 2.07507 2.09491 2.08120 2.10069 2.10129 2.39912 -1.75050 0.39250 -2.76150 0.41046 0.01901 -3.11260 3.10545 -0.02616 2.97623 -0.18139 -0.10954 3.01603 3.12721 -0.02364 1.00329 -2.14756 -1.10131 2.03103 -1.02444 -3.12303 1.07063 1.08405 -1.01453 -3.10406 3.12961 1.03103 -1.05850 0.03354 -3.11464 -3.13686 -0.00186 3.12101 -0.00648 0.01041 -3.11708 3.12898 -0.00581 -0.00665 -3.14144 -3.13743 0.00527 -0.00163 3.14108 -2.11881 2.10141 -0.00933 1.02902 -1.03394 3.13851 -0.01101 3.14139 3.11665 -0.01414 3.12987 -0.01302 0.00360 -3.13929 -3.13021 0.00769 -0.00508 3.13282 -3.13750 -0.00675 0.00299 3.13374 0.00022 3.14136 -3.14007 0.00108 0.00283 3.14117 -3.13508 0.00327 -0.00250 3.14046 3.13954 -0.00068 0.00097 3.14120 -3.13734 0.00288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000363 0.000094 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.303609e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 12 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 11 14 6 7 8 8 13 26 8 9 22 11 12 23 24 25 11 14 16 15 27 17 18 15 28 29 30 31 19 32 20 33 21 34 21 35 36 1.765 1.7691 1.4422 1.3645 1.234 1.3504 1.4131 1.0145 1.534 1.523 1.0931 1.4058 1.3927 1.0926 1.0906 1.091 1.4009 1.4038 1.5039 1.39 1.081 1.403 1.4004 1.3863 1.0822 1.0932 1.0932 1.0866 1.3903 1.0851 1.3953 1.0785 1.3963 1.084 1.3936 1.0843 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 8 13 3 3 3 8 8 9 3 3 11 4 4 5 6 6 6 23 23 24 11 11 14 1 1 7 7 7 15 5 5 17 2 2 10 12 12 14 10 10 10 29 29 30 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 13 26 26 8 9 22 9 22 22 11 12 12 5 6 6 23 24 25 24 25 25 14 16 16 7 10 10 15 27 27 17 18 18 10 15 15 14 28 28 29 30 31 30 31 31 19 32 32 20 33 33 21 34 34 21 35 35 20 36 36 120.734 129.7564 114.3504 115.8255 108.7945 110.3064 109.7774 111.2159 105.4886 111.1287 116.8948 124.0058 119.0772 125.6002 118.6891 115.7083 110.0656 110.0234 109.7702 109.0858 109.0525 108.8163 115.799 123.4837 120.7164 117.0318 120.3212 122.6459 119.8244 120.6952 119.4754 116.6838 123.6969 119.613 119.3238 117.8161 122.86 119.7898 119.8952 120.3121 110.2272 110.2934 112.2822 107.2157 108.3201 108.3403 120.2817 119.56 120.1583 119.4419 120.3405 120.2173 120.3413 119.3829 120.2758 121.0773 118.893 120.0294 119.2442 120.3607 120.395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 13 13 26 26 8 8 26 26 3 3 9 9 22 22 3 3 3 8 8 8 22 22 22 3 3 12 12 3 3 11 11 14 14 16 16 11 11 16 16 11 11 11 14 14 14 7 7 27 27 5 5 18 18 5 5 17 17 2 2 10 10 13 13 32 32 13 13 33 33 17 17 34 34 18 18 35 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 7 7 8 8 8 8 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 9 22 11 12 4 6 4 6 17 18 17 18 4 5 4 5 4 5 23 24 25 23 24 25 23 24 25 1 10 1 10 15 27 15 27 1 7 1 7 2 15 2 15 29 30 31 29 30 31 14 28 14 28 19 32 19 32 20 33 20 33 12 28 12 28 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 137.4644 -100.2914 22.4945 -158.2301 23.5085 1.0889 -178.3385 177.9312 -1.4962 170.5277 -10.3897 -6.2763 172.8063 179.1728 -1.3579 57.481 -123.0497 -63.104 116.3653 -58.698 -178.9382 61.3408 62.1089 -58.1313 -177.8523 179.3105 59.0703 -60.6506 1.9215 -178.4569 -179.7276 -0.106 178.8215 -0.3704 0.5957 -178.5962 179.2767 -0.3328 -0.382 -179.9915 -179.7618 0.3019 -0.0929 179.9708 -121.3988 120.4014 -0.5347 58.9587 -59.2411 179.8228 -0.6303 179.9882 178.5716 -0.81 179.3283 -0.7459 0.2063 -179.8679 -179.3484 0.4407 -0.2913 179.4978 -179.7657 -0.3867 0.1716 179.5505 0.0126 179.9867 -179.9128 0.0613 0.1621 179.9763 -179.6272 0.1869 -0.1434 179.935 179.8827 -0.0389 0.0557 179.9773 -179.7564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0378724612 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 0 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0621,.6752,1.8094;-5.7893,.0092,-.7674;.0037,-.6089,-.4241;3.0795,-.9444,-2.0696;2.4764,-.0841,-.044;.8181,-1.2121,-1.4142;-1.3256,-.5031,-.5758;2.2447,-.7165,-1.209;.7859,-2.7286,-1.3151;-3.3926,.3039,.4566;-2.0131,.121,.4716;-2.0373,-.9533,-1.6765;3.6687,.4504,.4599;-4.0676,-.1722,-.6714;-3.4118,-.7852,-1.7195;-4.145,.9686,1.565;3.5833,1.0921,1.697;4.9031,.3733,-.1843;4.7074,1.6477,2.282;6.0221,.937,.415;5.9382,1.575,1.6431;.5173,-.8826,-2.4137;1.1053,-3.0591,-.3264;1.4502,-3.1675,-2.0575;-.2141,-3.1185,-1.5013;1.6681,.0392,.5491;-1.5473,-1.4369,-2.5097;-3.9627,-1.1408,-2.5788;-4.8909,.2932,1.9851;-4.6765,1.8471,1.1982;-3.4974,1.2895,2.3747;2.6293,1.1568,2.208;5.0071,-.1171,-1.1377;4.6173,2.1393,3.2415;6.974,.87,-.0951;6.8186,2.009,2.0973; 0.000000 5.424988 0.000000 2.788104 5.835961 0.000000 5.901061 9.014471 3.504415 0.000000 4.065989 8.297794 2.556202 2.281864 0.000000 4.181974 6.750340 1.416830 2.369678 2.428990 0.000000 2.673450 4.497051 1.342112 4.672396 3.861812 2.408534 0.000000 4.688560 8.078802 2.376948 1.220426 1.345677 1.524168 3.632325 0.000000 4.976254 7.143351 2.428669 3.002252 3.386254 1.520001 3.155556 2.487526 0.000000 2.720176 2.707269 3.625407 7.058900 5.903045 4.850566 2.447351 5.966137 5.458389 0.000000 1.732441 3.975851 2.324331 5.790287 4.523632 3.653646 1.399737 4.653480 4.375674 1.391646 0.000000 3.969264 3.978659 2.419292 5.131979 4.877971 2.879110 1.385916 4.314046 3.354473 2.822655 2.401910 0.000000 4.924588 9.547453 3.916090 2.948003 1.400408 3.795029 5.188903 2.484851 4.644039 7.062773 5.691304 6.252476 0.000000 3.988226 1.733826 4.102152 7.323483 6.574625 5.050110 2.763580 6.358574 5.523221 1.398093 2.369293 2.396364 7.843332 0.000000 4.484172 2.681365 3.657189 6.502759 6.162002 4.262356 2.395823 5.679989 4.643351 2.433524 2.752963 1.385396 7.510679 1.380043 0.000000 3.106485 3.010730 4.863810 8.310431 6.894893 6.185736 3.833784 7.166807 6.802728 1.495487 2.541434 4.317780 7.908409 2.511708 3.794921 0.000000 4.665333 9.751442 4.495103 4.311400 2.374801 4.757677 5.639803 3.675266 5.612107 7.128965 5.810643 6.866999 1.396256 8.108252 8.008020 7.730347 0.000000 6.296754 10.714461 5.002650 2.935301 2.473427 4.551235 6.302234 3.050351 5.277493 8.320691 6.951790 7.221957 1.394530 9.000498 8.534484 9.234833 2.407891 0.000000 5.869889 11.052781 5.877091 5.320239 3.658784 6.080085 7.013570 4.882742 6.889787 8.411151 7.125519 8.241769 2.415056 9.435861 9.373004 8.907288 1.383683 2.782968 0.000000 7.224792 11.906579 6.270140 4.286139 3.718205 5.919973 7.552726 4.431651 6.621720 9.435991 8.076658 8.538255 2.403576 10.208444 9.824488 10.231918 2.759602 1.388858 2.391478 0.000000 7.059818 12.074609 6.652917 5.320052 4.193209 6.582621 7.874323 5.198753 7.336098 9.491417 8.167579 9.001202 2.795605 10.417585 10.212786 10.101705 2.404567 2.419654 1.388686 1.386454 0.000000 4.770336 6.578649 2.072981 2.585964 3.176665 1.094550 2.630245 2.112572 2.164868 4.993374 3.966763 2.659865 4.468281 4.956036 3.991204 6.402663 5.495221 5.077670 6.782978 6.450934 7.202999 0.000000 4.817052 7.559355 2.688155 3.377591 3.287835 2.162634 3.536183 2.750378 1.090327 5.670408 4.524837 4.016602 4.416501 5.934019 5.245538 6.882221 5.240856 5.120978 6.475512 6.379056 6.979294 3.072396 0.000000 6.002576 8.010328 3.362530 2.756333 3.822918 2.153346 4.123048 2.712673 1.088642 6.467123 5.404169 4.148573 4.934405 6.429607 5.424833 7.844470 6.065531 5.288566 7.254436 6.622848 7.505213 2.493609 1.768423 0.000000 5.106027 6.434509 2.739591 3.987204 4.309256 2.169579 2.988642 3.449721 1.089322 5.064413 4.197940 2.835944 5.626632 4.921278 3.964465 6.446519 6.509821 6.333455 7.826267 7.681694 8.352644 2.523228 1.767682 1.755472 0.000000 3.073578 7.572757 2.034053 3.133163 1.010045 2.478464 3.243725 1.998563 3.451644 5.068450 3.682914 4.434932 2.044335 5.867954 5.624226 5.973940 2.468651 3.333850 3.850671 4.447567 4.667911 3.309371 3.268377 4.138175 4.209185 0.000000 4.832277 4.808385 2.727757 4.673763 4.909157 2.616412 2.158885 4.073130 2.922175 3.903071 3.395865 1.080787 6.291796 3.366124 2.127301 5.397868 7.100326 7.091692 8.461444 8.454837 9.074672 2.139904 3.799278 3.490650 2.371075 4.676904 0.000000 5.564928 2.817775 4.545113 7.063377 7.000296 4.921114 3.372380 6.370949 5.163985 3.409689 3.833840 2.134557 8.366832 2.141872 1.080879 4.653387 8.956021 9.307478 10.323476 10.629011 11.100820 4.490512 5.868370 5.803339 4.373108 6.548443 2.434454 0.000000 3.851817 2.909387 5.529465 9.027712 7.650883 6.812765 4.461361 7.882811 7.228272 2.140411 3.256080 4.806659 8.695782 2.819813 4.132191 1.090397 8.516557 10.031669 9.697891 11.044068 10.910024 7.069714 7.248112 8.278188 6.757697 6.719147 5.863081 4.873144 0.000000 3.848582 2.912060 5.528907 8.867222 7.512469 6.809903 4.460890 7.763443 7.555897 2.140136 3.255987 4.803322 8.493439 2.818450 4.128184 1.090405 8.309216 9.790454 9.448419 10.765767 10.627541 6.890101 7.734671 8.560557 7.201216 6.629078 5.858754 4.868601 1.754972 0.000000 2.574462 4.094512 4.867769 8.246098 6.589624 6.263998 4.078706 7.059693 6.935846 2.159064 2.681492 4.855347 7.464805 3.426406 4.590698 1.085339 7.115757 8.829294 8.213140 9.725480 9.468243 6.615516 6.884119 7.999258 6.725569 5.619512 5.923940 5.537178 1.756711 1.756566 0.000000 3.743894 9.002354 4.115775 4.787007 2.575791 4.691793 5.113330 3.915748 5.559383 6.329109 5.063539 6.428030 2.152961 7.409833 7.462708 6.807305 1.084142 3.392223 2.136583 3.843715 3.382763 5.475382 5.149705 6.187462 6.334160 2.219255 6.813777 8.464461 7.572837 7.407506 6.130387 0.000000 6.793234 10.803482 5.077929 2.295299 2.757146 4.338619 6.369305 2.827572 4.966913 8.560018 7.206223 7.114372 2.160027 9.086896 8.465450 9.604378 3.394850 1.077157 3.859855 2.133529 3.385649 4.729965 4.953519 4.775242 6.033375 3.744118 6.825310 9.142369 10.387023 10.153214 9.308187 4.297735 0.000000 6.037353 11.353680 6.501913 6.330963 4.507922 6.880545 7.541382 5.795816 7.690171 8.676560 7.463767 8.833775 3.389614 9.802126 9.880874 8.997719 2.133374 3.864740 1.081842 3.377551 2.148979 7.610713 7.217142 8.140778 8.572075 4.511931 9.157913 10.874370 9.766871 9.520295 8.205010 2.446559 4.941680 0.000000 8.260985 12.809963 7.133106 4.728389 4.598020 6.631077 8.426179 5.111175 7.261660 10.396707 9.036056 9.329019 3.377794 11.105704 10.641659 11.242688 3.841663 2.131536 3.375357 1.082099 2.142691 7.080729 7.066335 7.117982 8.339948 5.409069 9.152340 11.394069 12.059670 11.762784 10.766938 4.925791 2.435181 4.277603 0.000000 7.997875 13.082947 7.723562 6.329718 5.274519 7.662382 8.932164 6.267352 8.395378 10.481727 9.176336 10.071946 3.877114 11.442560 11.271056 11.025651 3.386465 3.398526 2.149817 2.147954 1.081515 8.271391 8.012539 8.536859 9.418008 5.727508 10.153121 12.166475 11.834988 11.531340 10.344751 4.276515 4.273929 2.484280 2.475466 0.000000 C16H15Cl2NO2 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 0 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8906,-1.9942,.5059;5.8852,-.1198,-.4799;.1482,.6793,.2325;-2.7171,2.575,-.4585;-2.3819,.3727,.0362;-.5177,1.9264,.1394;1.4745,.5755,.0552;-1.9904,1.6483,-.1381;-.3833,2.7278,1.424;3.3642,-.9789,.0062;2.0073,-.7142,.1654;2.3227,1.634,-.2294;-3.6543,-.1967,-.0975;4.1806,.1211,-.2736;3.6785,1.401,-.3932;3.9524,-2.3492,.1192;-3.739,-1.5747,.1111;-4.8101,.5175,-.4118;-4.9534,-2.2299,.008;-6.0213,-.1545,-.5131;-6.1064,-1.5229,-.3069;-.145,2.4993,-.7156;-.7734,2.1665,2.2734;-.9369,3.6618,1.3435;.6562,2.9815,1.6279;-1.6474,-.2748,.2838;1.9543,2.6453,-.3275;4.3362,2.2303,-.612;4.7011,-2.3842,.9111;4.4511,-2.633,-.808;3.2062,-3.1066,.3372;-2.8475,-2.1402,.3576;-4.783,1.5818,-.5758;-4.9949,-3.298,.1746;-6.9108,.4113,-.7573;-7.0569,-2.0322,-.3891; 0.5968507 0.1145889 0.0987633 -101.56177 -101.55837 -19.17367 -19.11086 -14.36109 -10.29161 -10.25629 -10.24839 -10.24074 -10.23502 -10.22758 -10.20881 -10.18884 -10.18466 -10.17719 -10.17638 -10.17576 -10.17430 -10.17120 -10.16657 -10.16452 -9.47718 -9.47374 -7.24160 -7.23806 -7.23213 -7.23150 -7.22870 -7.22822 -1.10533 -1.06574 -0.96130 -0.91905 -0.88614 -0.86169 -0.83699 -0.80393 -0.78262 -0.75716 -0.75449 -0.73044 -0.70144 -0.67547 -0.64447 -0.62585 -0.61342 -0.60282 -0.57393 -0.55744 -0.54890 -0.52633 -0.50384 -0.49674 -0.49070 -0.47607 -0.46117 -0.45369 -0.45040 -0.44373 -0.43814 -0.43530 -0.43129 -0.42353 -0.41807 -0.40353 -0.39873 -0.39756 -0.38244 -0.37846 -0.37776 -0.37297 -0.36822 -0.35372 -0.35159 -0.34598 -0.32624 -0.32537 -0.31774 -0.31643 -0.28055 -0.26455 -0.25866 -0.23726 -0.23144 -0.03253 -0.02728 -0.01878 -0.01632 -0.00758 0.00712 0.00994 0.01962 0.02408 0.02609 0.03153 0.03263 0.03832 0.04157 0.04372 0.05191 0.05262 0.05596 0.05838 0.06444 0.06866 0.06969 0.07409 0.07592 0.08004 0.08378 0.08889 0.09116 0.09335 0.09645 0.09950 0.10171 0.10653 0.11410 0.11747 0.11959 0.12478 0.12843 0.13087 0.13509 0.13590 0.13947 0.14247 0.14615 0.14848 0.15289 0.15857 0.15974 0.16421 0.16780 0.16921 0.17141 0.17500 0.17808 0.17987 0.18466 0.18832 0.18912 0.19056 0.19492 0.19860 0.19993 0.20381 0.20915 0.21132 0.21254 0.21576 0.21849 0.22113 0.22282 0.22845 0.23249 0.23505 0.23665 0.23917 0.24159 0.24666 0.24887 0.25207 0.25682 0.25733 0.25950 0.26323 0.26662 0.26971 0.27342 0.27632 0.27988 0.28119 0.28846 0.28973 0.29345 0.29581 0.29776 0.30292 0.30839 0.31119 0.31384 0.31465 0.32035 0.32370 0.32601 0.32754 0.33691 0.33938 0.34414 0.34880 0.35876 0.36184 0.37359 0.37986 0.38421 0.38662 0.40384 0.41061 0.42151 0.42470 0.43016 0.43094 0.44785 0.45130 0.46167 0.46836 0.47383 0.47587 0.48536 0.48841 0.50148 0.50542 0.50954 0.51868 0.52593 0.52783 0.53492 0.53763 0.54153 0.54481 0.55085 0.55347 0.55677 0.56334 0.57446 0.57626 0.58332 0.59071 0.59485 0.59918 0.60541 0.60805 0.61309 0.61758 0.61998 0.62762 0.63273 0.63952 0.65195 0.66012 0.66241 0.66650 0.67478 0.67522 0.67963 0.68593 0.69252 0.69753 0.70020 0.70782 0.71521 0.71984 0.72320 0.72750 0.73100 0.73591 0.74828 0.75219 0.76593 0.77355 0.77954 0.79182 0.80107 0.80734 0.81617 0.83204 0.83328 0.83520 0.84940 0.85195 0.85737 0.86115 0.86790 0.86952 0.87305 0.87579 0.87991 0.88247 0.89244 0.89747 0.90518 0.90817 0.91491 0.92499 0.92834 0.93496 0.94190 0.95549 0.96323 0.97208 0.97640 0.98753 0.99438 1.00340 1.01276 1.02254 1.02820 1.03793 1.04365 1.05050 1.05398 1.06844 1.08241 1.08733 1.09400 1.11156 1.11403 1.13421 1.14106 1.15334 1.15864 1.17106 1.18371 1.20005 1.21783 1.23518 1.24585 1.25414 1.26624 1.26962 1.28243 1.28567 1.30513 1.31467 1.32710 1.33122 1.35699 1.36246 1.36621 1.37939 1.40700 1.42467 1.46260 1.46887 1.47312 1.49015 1.49428 1.50474 1.51230 1.52152 1.52948 1.54499 1.55719 1.56517 1.56889 1.57210 1.57364 1.57579 1.58592 1.59513 1.59724 1.60333 1.61765 1.62250 1.63737 1.64735 1.65488 1.66258 1.66313 1.67268 1.68060 1.68806 1.71938 1.72350 1.72657 1.74240 1.75063 1.76322 1.77448 1.78007 1.78317 1.79670 1.80224 1.83387 1.84860 1.85586 1.85987 1.87299 1.88361 1.89895 1.90210 1.90665 1.90843 1.92282 1.93277 1.93453 1.95660 1.96688 1.97071 1.97349 1.98382 1.99219 1.99915 2.01534 2.02312 2.03324 2.04606 2.05106 2.06507 2.08446 2.10989 2.12000 2.12909 2.15395 2.17260 2.19127 2.19871 2.21034 2.23920 2.24368 2.24840 2.26790 2.27432 2.28831 2.30144 2.30621 2.33397 2.36043 2.37620 2.38164 2.38999 2.40380 2.41415 2.42582 2.43246 2.44600 2.46424 2.47011 2.47751 2.49966 2.51064 2.51156 2.53235 2.55545 2.56919 2.57722 2.59232 2.59893 2.60496 2.61037 2.64526 2.64733 2.65236 2.65612 2.66835 2.68649 2.69462 2.69888 2.70472 2.71826 2.72994 2.74277 2.75288 2.75893 2.76233 2.77662 2.77882 2.78982 2.79510 2.80467 2.81860 2.82393 2.82983 2.83341 2.84247 2.84516 2.85449 2.87856 2.88272 2.90427 2.91634 2.93000 2.94800 2.94945 2.95554 2.95880 2.98092 3.05609 3.08348 3.08962 3.09741 3.10465 3.12826 3.15618 3.17291 3.19603 3.21163 3.22601 3.24159 3.27484 3.29939 3.35158 3.36288 3.36742 3.38240 3.39406 3.41965 3.46062 3.48230 3.50808 3.53791 3.56106 3.62158 3.64613 3.65882 3.69314 3.80945 3.81214 3.82673 3.83922 3.86121 3.91318 3.91721 3.95898 4.00163 4.00611 4.05156 4.06218 4.11327 4.16371 4.17150 4.22932 4.23249 4.29654 4.36273 4.85160 4.86306 4.87454 5.06653 5.08452 5.10789 5.29044 5.46728 5.75442 5.94101 9.80638 9.85549 23.49980 23.62531 23.83033 23.88884 23.91691 23.93355 23.96861 23.97140 23.97681 23.99745 24.04861 24.06620 24.09089 24.12332 24.17947 24.22089 25.83853 25.88564 26.17766 26.36867 26.65952 26.79628 35.65703 49.97877 50.03090 215.80264 215.85960 1-A. 1.9987 -1.3305 1.3484 2.7538 -146.3540 -131.1233 -141.6062 15.7525 -1.6530 1.6398 -6.6595 8.5712 -1.9117 15.7525 -1.6530 1.6398 -88.0459 -25.4233 6.9620 46.5672 -56.3463 -0.8460 18.7305 5.8823 11.9875 -7.1076 -11057.8658 -2159.0922 -361.8825 129.0217 133.8477 165.3050 9.9296 -17.5415 0.4576 -2139.5024 -2065.7936 -435.2600 -18.5862 -46.6745 -37.7015 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.871,.243,2.0037;-5.5918,.6399,-.7785;-.0008,-1.1903,-.2982;3.1086,-1.073,-2.0369;2.3896,-.2361,-.0197;.8383,-1.4898,-1.4323;-1.2883,-.7738,-.474;2.235,-.9073,-1.1812;.9014,-2.9943,-1.6604;-3.2032,.3877,.5497;-1.8789,-.0677,.5885;-2.0435,-1.0373,-1.6142;3.522,.4377,.4909;-3.9132,.102,-.6271;-3.3577,-.5913,-1.6913;-3.8537,1.1445,1.6747;3.325,1.2209,1.6381;4.8009,.3446,-.0722;4.3909,1.9049,2.2115;5.8603,1.0383,.5136;5.6672,1.8193,1.6515;.4612,-.9725,-2.3183;1.2916,-3.4924,-.7697;1.5519,-3.2167,-2.5071;-.0975,-3.3775,-1.8739;1.5482,-.176,.5439;-1.6227,-1.5976,-2.4374;-3.9454,-.7953,-2.5767;-4.7399,.6101,2.027;-4.1846,2.1274,1.3291;-3.1829,1.2865,2.5177;2.3341,1.2907,2.0749;4.9672,-.2607,-.9492;4.2221,2.5061,3.0977;6.8468,.9596,.0705;6.498,2.3532,2.0976; 0.000000 5.493999 0.000000 2.847836 5.902463 0.000000 5.821990 8.956246 3.564458 0.000000 3.867217 8.065116 2.588907 2.299252 0.000000 4.210725 6.805054 1.442212 2.386129 2.444186 0.000000 2.710497 4.539960 1.364533 4.675999 3.744688 2.439954 0.000000 4.595002 7.988395 2.420490 1.234033 1.350398 1.534028 3.596059 0.000000 5.200678 7.493157 2.433964 2.950379 3.537605 1.523034 3.336669 2.522670 0.000000 2.752162 2.744614 3.669358 6.975893 5.656255 4.877175 2.462475 5.852104 5.759392 0.000000 1.764977 4.019306 2.360873 5.725302 4.314972 3.672779 1.405809 4.556464 4.620939 1.400946 0.000000 4.012824 4.012748 2.434635 5.169494 4.778774 2.922698 1.392747 4.302275 3.536147 2.838650 2.412282 0.000000 4.650282 9.203999 3.960228 2.973711 1.413123 3.823134 5.053487 2.502253 4.824325 6.725677 5.425429 6.130375 0.000000 4.024476 1.769112 4.133422 7.257705 6.341091 5.075334 2.771423 6.255114 5.816881 1.403789 2.375940 2.401757 7.526330 0.000000 4.531272 2.709299 3.683453 6.493405 5.996002 4.298880 2.407785 5.624774 4.890347 2.450334 2.767377 1.389988 7.290475 1.386267 0.000000 3.133269 3.048586 4.918135 8.195544 6.614833 6.213493 3.857178 7.031230 7.131886 1.503852 2.559078 4.342121 7.503470 2.527615 3.819544 0.000000 4.323916 9.256654 4.541364 4.337565 2.397043 4.791535 5.451763 3.696700 5.875508 6.670532 5.462847 6.670585 1.402961 7.666457 7.682870 7.179153 0.000000 6.040670 10.420804 5.046109 2.955266 2.480713 4.573519 6.204037 3.062807 5.373672 8.028316 6.725050 7.150681 1.400417 8.735119 8.370146 8.865256 2.423049 0.000000 5.522043 10.497351 5.930130 5.344325 3.683379 6.117425 6.829398 4.905827 7.153379 7.920502 6.770252 8.043249 2.422473 8.959191 9.027939 8.296967 1.390305 2.796080 0.000000 6.939989 11.531633 6.322855 4.305197 3.735496 5.949674 7.440526 4.449772 6.751194 9.086915 7.818233 8.444240 2.414299 9.884330 9.617096 9.783720 2.779517 1.395269 2.406901 0.000000 6.734706 11.578398 6.707081 5.340055 4.214203 6.616498 7.721393 5.219018 7.540001 9.052451 7.850741 8.847512 2.803119 9.996246 9.921335 9.544749 2.417446 2.428231 1.396338 1.393596 0.000000 4.683109 6.450504 2.083647 2.664229 3.089454 1.093063 2.549818 2.107982 2.171313 4.847985 3.839829 2.602537 4.387340 4.811439 3.888718 6.248487 5.353962 5.060882 6.651417 6.419764 7.117257 0.000000 5.130463 8.028546 2.681900 3.280375 3.517406 2.157581 3.759587 2.782539 1.092563 6.082726 4.860626 4.226499 4.691433 6.327000 5.557129 7.345070 5.669879 5.246350 6.901073 6.561040 7.295339 3.072139 0.000000 6.179539 8.300201 3.375850 2.690675 3.971538 2.155585 4.262389 2.749189 1.090609 6.704197 5.591896 4.298058 5.120914 6.664498 5.626889 8.107243 6.326021 5.400690 7.520401 6.766979 7.719492 2.502362 1.778304 0.000000 5.361124 6.893920 2.697408 3.951758 4.415052 2.152698 3.187005 3.467357 1.091034 5.449357 4.493488 3.054552 5.766189 5.312339 4.292380 6.866546 6.722561 6.410496 8.046167 7.790712 8.524476 2.508729 1.778281 1.774076 0.000000 2.856444 7.307150 2.034109 3.146427 1.014495 2.477011 3.072364 1.995619 3.635977 4.784783 3.429180 4.277796 2.067648 5.592531 5.407094 5.674789 2.511027 3.351134 3.897673 4.479870 4.708850 3.163579 3.576343 4.307491 4.336361 0.000000 4.865796 4.848905 2.715232 4.777138 4.878329 2.660510 2.155337 4.115410 2.987619 3.919422 3.400347 1.081022 6.259847 3.378193 2.139952 5.422695 7.002364 7.115404 8.369229 8.464765 9.029767 2.178921 3.855490 3.564311 2.410707 4.578666 0.000000 5.613409 2.829133 4.572464 7.080095 6.854495 4.967469 3.388553 6.337001 5.400684 3.424135 3.849497 2.145360 8.166596 2.146418 1.082163 4.673968 8.642233 9.168954 9.985639 10.443404 10.822002 4.417727 6.161684 6.007346 4.686970 6.348409 2.461310 0.000000 3.886401 2.932130 5.577384 8.997110 7.465652 6.891510 4.481508 7.825922 7.642896 2.143253 3.273229 4.821117 8.405327 2.825969 4.144826 1.093219 8.097362 9.772628 9.224051 10.716306 10.483839 6.959721 7.812286 8.648079 7.257393 6.508372 5.875517 4.878595 0.000000 3.871215 2.938427 5.582022 8.646582 7.115184 6.777797 4.478424 7.531409 7.812591 2.144078 3.268495 4.823124 7.934103 2.828842 4.146985 1.093211 7.570409 9.267191 8.623682 10.136657 9.861864 6.670498 8.122564 8.728255 7.567470 6.227980 5.884295 4.884095 1.760022 0.000000 2.588095 4.133495 4.918307 8.117604 6.309537 6.283367 4.096914 6.917290 7.243215 2.163684 2.693721 4.875569 7.055845 3.438976 4.612205 1.086620 6.567408 8.446057 7.605206 9.265977 8.908318 6.462933 7.325760 8.242931 7.110472 5.330937 5.941840 5.555969 1.767103 1.767322 0.000000 3.372802 8.448998 4.151992 4.805620 2.592571 4.719035 4.886808 3.929789 5.862295 5.814124 4.669541 6.179994 2.155869 6.909676 7.079752 6.202477 1.085092 3.404379 2.150859 3.864606 3.401115 5.284880 5.661887 6.474809 6.580131 2.261137 6.660321 8.088384 7.106920 6.614423 5.534819 0.000000 6.561898 10.598727 5.096056 2.301644 2.740197 4.335037 6.294513 2.817279 4.950713 8.332069 7.019406 7.084863 2.156452 8.893708 8.364468 9.309578 3.403852 1.078524 3.874572 2.150510 3.402924 4.762939 4.897655 4.778060 6.018449 3.731776 6.886930 9.075802 10.190472 9.728815 8.991040 4.299448 0.000000 5.679656 10.715411 6.559621 6.357212 4.538226 6.923756 7.340233 5.823121 7.995050 8.131150 7.081192 8.603194 3.400566 9.264871 9.485860 8.312491 2.141740 3.880088 1.084045 3.393459 2.156666 7.455052 7.715360 8.443575 8.831347 4.567815 9.035470 10.478884 9.222795 8.599122 7.527190 2.467333 4.958587 0.000000 7.988424 12.471603 7.186635 4.748357 4.615612 6.660346 8.335499 5.130357 7.346883 10.077654 8.801243 9.266194 3.391630 10.816658 10.470934 10.821632 3.863762 2.141113 3.392479 1.084272 2.151776 7.086272 7.168433 7.219521 8.415145 5.439495 9.195741 11.249864 11.755950 11.164212 10.329128 4.948844 2.462025 4.294670 0.000000 7.665801 12.544759 7.780195 6.349939 5.297755 7.698174 8.775988 6.289268 8.604678 10.018660 8.849394 9.911116 3.886829 10.994842 10.961804 10.430625 3.400230 3.409241 2.157289 2.155180 1.083713 8.185595 8.336639 8.757365 9.597669 5.771580 10.105547 11.867120 11.372582 10.712654 9.748608 4.297364 4.296376 2.490628 2.484534 0.000000 C16H15Cl2NO2 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 0 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7516,-1.7843,1.0643;5.698,-.4063,-.8896;.1834,.9814,.6924;-2.7419,2.5745,-.5766;-2.2667,.4205,.0723;-.5243,2.1309,.1846;1.46,.715,.2906;-1.9659,1.7195,-.141;-.4909,3.2639,1.2018;3.2056,-1.01,.0883;1.9079,-.61,.4325;2.3356,1.6756,-.2096;-3.4755,-.276,-.1529;4.0411,-.0025,-.4191;3.6276,1.3119,-.571;3.7044,-2.4214,.2322;-3.4309,-1.6725,-.0267;-4.6867,.3519,-.4692;-4.5804,-2.4308,-.2184;-5.8313,-.4227,-.6604;-5.7896,-1.8103,-.5384;-.0877,2.4432,-.7675;-.9419,2.9372,2.1418;-1.0432,4.1239,.8212;.5418,3.563,1.3873;-1.4888,-.1401,.4037;2.0259,2.7066,-.3084;4.3089,2.0574,-.9599;4.5768,-2.4488,.8904;4.0191,-2.8131,-.7387;2.9478,-3.0862,.6401;-2.4925,-2.158,.2205;-4.7361,1.4254,-.5612;-4.5292,-3.509,-.1175;-6.7644,.0728,-.9046;-6.6855,-2.4011,-.6889; 0.5089476 0.1222009 0.1039471 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= 568 568 568 568 568 MxSgAt= 36 MxSgA2= 36. 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= 568 RedAO= T EigKep= 1.11D-06 NBF= 568 NBsUse= 566 1.00D-06 EigRej= 6.62D-07 NBFU= 566 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= 574 574 574 574 574 MxSgAt= 36 MxSgA2= 36. 1 7.86343493e-01 -5.23469949e-01 5.30496399e-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 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008036364 0.004783162 0.011657792 -0.015618331 0.001216386 -0.001791826 0.006841693 0.001856958 0.006932434 0.013158141 -0.003928897 -0.014069694 -0.001984947 0.000176400 0.000813160 0.003256070 -0.003541699 -0.007945883 -0.006575732 0.000043633 -0.001500166 -0.009901040 0.001323671 0.006944300 -0.000685257 -0.006542210 -0.000728709 -0.002174867 0.001288484 0.002038869 -0.003779964 -0.001571745 -0.003778571 0.000213152 -0.002498687 -0.005618247 0.001522012 0.000915189 0.000826094 0.007315677 -0.000830971 0.000173038 -0.001062086 -0.002008034 -0.004615181 -0.000686272 0.002501575 0.004693734 -0.003729460 0.001653351 0.004776642 0.001952937 -0.002251411 -0.004813507 -0.000788754 0.002187409 0.004234204 0.004792477 -0.000183231 -0.002219943 0.004390549 0.001908028 0.001907556 0.000662781 0.000826131 0.000837599 0.000675151 0.000981069 0.001952032 0.001793261 0.000460358 -0.001435555 -0.001756497 0.001232835 0.000190420 -0.003794957 0.000046256 0.001036444 0.000814816 0.000079216 0.000786536 -0.001068920 -0.000131214 -0.000623943 -0.001588075 -0.001500177 0.000055865 -0.001245032 0.001217803 -0.001317684 0.001191763 0.000112109 0.000511606 -0.001220860 -0.000516842 -0.000563487 -0.001648455 -0.000632634 -0.000683259 -0.000085352 0.000743144 0.001451407 0.001472622 -0.000061072 -0.000765040 0.001305393 0.000645656 0.000650959 0.015618331 0.003952823 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1744.67503370657 -1744.67503946412 -0.000005757551 -1744.67503948666 -0.000000022534 -1744.67503950360 -0.000000016949 -1744.67503950524 -0.000000001633 -1744.67503950579 -0.000000000551 -1744.67503950557 0.000000000221 -1744.67503950584 -0.000000000268 -1744.67503950564 0.000000000191 -1744.67503951 9 1.738945475919e+03 -7.800007588753e+03 2.469288272603e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323915834 LenY= 11323568324 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) PT72166.500S 2024-09-12T12:16:32.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.404542 0.362805 0.028677 -0.477131 -0.134269 -0.162384 -0.605666 0.058778 -0.383719 -0.026915 0.226326 -0.244533 0.119681 0.451689 -0.694131 -0.896473 -0.365618 0.563715 -0.542816 -0.420194 -0.181243 0.216315 0.187102 0.184498 0.181102 0.371696 0.192947 0.185212 0.196261 0.195471 0.168542 0.174869 0.172930 0.165325 0.164240 0.162368 -0.00000 -101.56425 -101.55939 -19.17248 -19.11147 -14.36290 -10.29433 -10.26008 -10.25074 -10.24761 -10.24138 -10.23025 -10.21474 -10.19343 -10.18901 -10.18020 -10.17930 -10.17868 -10.17698 -10.17430 -10.16959 -10.16538 -9.47900 -9.47403 -7.24352 -7.23847 -7.23393 -7.23341 -7.22899 -7.22855 -1.09203 -1.05819 -0.95688 -0.91389 -0.87912 -0.85901 -0.83476 -0.79978 -0.78231 -0.75621 -0.75367 -0.73039 -0.70169 -0.67276 -0.63938 -0.62444 -0.61387 -0.60333 -0.57335 -0.55439 -0.54755 -0.52467 -0.50313 -0.49555 -0.49057 -0.46528 -0.45951 -0.45463 -0.44618 -0.44369 -0.43725 -0.43274 -0.43008 -0.42443 -0.41758 -0.40280 -0.39689 -0.39565 -0.38333 -0.37832 -0.37724 -0.37031 -0.36839 -0.35295 -0.35127 -0.34603 -0.32776 -0.32358 -0.31916 -0.31850 -0.28102 -0.26433 -0.26111 -0.23813 -0.23594 -0.03497 -0.03026 -0.02202 -0.02092 -0.01429 0.00544 0.00952 0.01795 0.02064 0.02572 0.03050 0.03298 0.03709 0.04035 0.04324 0.05077 0.05194 0.05505 0.05800 0.06356 0.06776 0.07068 0.07420 0.07475 0.07877 0.08172 0.08358 0.08860 0.09282 0.09454 0.09769 0.10225 0.10491 0.11501 0.11653 0.11791 0.12226 0.12513 0.12837 0.13219 0.13437 0.13455 0.13917 0.14646 0.14904 0.15207 0.15645 0.16045 0.16101 0.16613 0.16946 0.17109 0.17348 0.17695 0.17873 0.18549 0.18762 0.19051 0.19277 0.19331 0.19635 0.19833 0.20307 0.20641 0.20685 0.21042 0.21354 0.21763 0.22078 0.22123 0.22402 0.22782 0.23075 0.23394 0.23676 0.24120 0.24450 0.24609 0.25001 0.25182 0.25349 0.25748 0.25969 0.26280 0.26610 0.26662 0.27271 0.27818 0.28093 0.28303 0.28791 0.29125 0.29216 0.29288 0.29795 0.30141 0.30607 0.30779 0.30798 0.31454 0.31952 0.32086 0.32563 0.32858 0.33253 0.33865 0.34694 0.35332 0.35579 0.35866 0.36133 0.37365 0.38218 0.39181 0.39447 0.39879 0.40925 0.41487 0.42211 0.43359 0.43718 0.44171 0.45489 0.45908 0.46506 0.46993 0.47936 0.48434 0.49244 0.50418 0.51032 0.51858 0.52107 0.52386 0.52614 0.53365 0.54205 0.54502 0.54840 0.55318 0.55717 0.57027 0.57490 0.57868 0.58201 0.59072 0.59648 0.60163 0.60382 0.61251 0.61553 0.62032 0.62157 0.62842 0.63306 0.63907 0.65008 0.65162 0.65786 0.66371 0.66548 0.67590 0.67914 0.68493 0.68749 0.69463 0.70054 0.70642 0.71371 0.71544 0.71841 0.72488 0.72531 0.73819 0.74408 0.74513 0.75342 0.76324 0.77673 0.78980 0.79622 0.80051 0.81935 0.82892 0.83111 0.83622 0.84476 0.85004 0.85508 0.85789 0.86309 0.86666 0.87088 0.87770 0.88140 0.88395 0.89117 0.89969 0.90220 0.90679 0.91555 0.92171 0.92976 0.93510 0.94249 0.95194 0.95559 0.96294 0.97069 0.97607 0.98530 1.00415 1.00755 1.01511 1.02063 1.03150 1.03630 1.04084 1.04501 1.07171 1.07681 1.07842 1.08410 1.10424 1.10933 1.13053 1.14177 1.15290 1.16314 1.16917 1.17577 1.18361 1.22231 1.23297 1.23891 1.24861 1.25766 1.26445 1.27144 1.28335 1.29813 1.31626 1.31875 1.32755 1.34248 1.35357 1.36149 1.37178 1.38913 1.43065 1.44353 1.46483 1.47147 1.47881 1.48641 1.50382 1.50685 1.51448 1.51782 1.53453 1.55181 1.55767 1.56269 1.56597 1.56782 1.57164 1.57334 1.57794 1.58757 1.60107 1.60878 1.61023 1.62998 1.64240 1.64724 1.64983 1.65450 1.66816 1.66910 1.68598 1.70710 1.71874 1.72407 1.73590 1.74627 1.74938 1.75856 1.77277 1.77759 1.78273 1.78398 1.82147 1.84269 1.84803 1.86268 1.86978 1.87455 1.88049 1.89575 1.90235 1.90407 1.91892 1.92475 1.93249 1.95101 1.95502 1.96609 1.96928 1.97431 1.97842 1.98676 1.99573 2.01641 2.02147 2.03423 2.05047 2.05879 2.08233 2.08921 2.10379 2.11296 2.14071 2.15258 2.17220 2.18298 2.19599 2.22199 2.24007 2.24588 2.25595 2.27072 2.28512 2.29331 2.31144 2.32081 2.34662 2.36646 2.37155 2.38483 2.39519 2.39868 2.41783 2.42844 2.44027 2.44785 2.46051 2.47385 2.49359 2.49798 2.51307 2.53091 2.54168 2.55553 2.57667 2.57884 2.58462 2.59199 2.60929 2.63444 2.63572 2.64127 2.66017 2.66521 2.67246 2.68457 2.69006 2.69726 2.71585 2.72626 2.73771 2.75110 2.75481 2.76035 2.77310 2.77655 2.78836 2.78910 2.79238 2.80562 2.81973 2.82082 2.82246 2.83608 2.84383 2.85314 2.87581 2.88338 2.89561 2.90339 2.93335 2.93742 2.94264 2.95099 2.95873 2.97609 3.01655 3.06783 3.07062 3.07814 3.09104 3.10770 3.13065 3.14897 3.16883 3.17410 3.20284 3.22106 3.25693 3.27869 3.31852 3.33432 3.35167 3.36656 3.37679 3.39176 3.43260 3.44899 3.49190 3.51541 3.54112 3.60199 3.62165 3.63080 3.66636 3.78574 3.80188 3.82540 3.82900 3.85066 3.89494 3.91375 3.93108 3.98693 3.99928 4.02773 4.05247 4.09784 4.16065 4.16252 4.18143 4.21096 4.25999 4.34078 4.83220 4.84541 4.84965 5.05730 5.07108 5.15176 5.27689 5.43372 5.73351 5.88820 9.79167 9.84101 23.46971 23.62018 23.81017 23.86545 23.87833 23.90359 23.94985 23.95240 23.96167 23.97899 24.02033 24.03921 24.06498 24.09847 24.15354 24.19319 25.83614 25.94661 26.15732 26.36036 26.62531 26.75733 35.63965 49.95724 50.01911 215.78660 215.84421 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 Cl Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.415808 0.379828 -0.014465 -0.492031 -0.097306 -0.576604 -0.804411 0.488383 -0.431362 0.363291 0.383221 -0.265584 -0.045139 0.218062 -0.682004 -0.957817 -0.112024 0.694102 -0.670843 -0.599248 -0.119456 0.229009 0.182308 0.183601 0.182836 0.341759 0.193590 0.189722 0.197283 0.197247 0.170129 0.182955 0.175352 0.167693 0.167436 0.164682 -0.00000 9.70858920e-01 -4.67723737e-01 3.32999325e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4677 -1.1888 0.8464 2.8669 -146.5870 -128.6865 -143.6971 16.6503 -1.5669 2.1933 -6.9301 10.9704 -4.0403 16.6503 -1.5669 2.1933 -79.3533 -21.0242 9.1779 46.3078 -51.0129 1.9777 17.3758 6.0150 12.3049 -17.4115 -10231.4003 -2356.4600 -509.7648 169.7213 165.9244 162.2151 19.6713 -35.1662 -4.4339 -2045.1680 -1929.7011 -501.8518 3.9043 -48.6812 -31.5104 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1744.6750395 3.621E-9 4.056E-6 -7.700199,3.7260157,3.9741833,5.8476415,9.055295,6.9011893 C01 [X(C16H15Cl2N1O2)] -1.0232742 -0.0093277 0.4743881 0.000002149 -0.000000556 -0.000004238 0.000000603 -0.000005641 -0.000004257 -0.000004987 -0.000001018 0.000000464 0.000004535 -0.000001933 0.000000752 0.000002964 0.000002376 0.000004785 0.000002596 -0.000002502 0.000001833 0.000006250 -0.000003721 -0.000001634 0.000000875 -0.000000963 0.000003368 0.000002241 -0.000001607 0.000005001 -0.000005212 -0.000002463 -0.000007122 0.000002612 -0.000000316 0.000000856 0.000002278 -0.000005487 -0.000000586 -0.000001147 0.000003463 0.000001692 -0.000000826 -0.000003291 -0.000002137 0.000003670 -0.000006595 -0.000003009 -0.000003748 -0.000001593 -0.000008005 -0.000004396 0.000003920 0.000000328 -0.000000272 0.000003680 0.000002473 -0.000004688 0.000007448 0.000000164 0.000000030 0.000005905 0.000003586 -0.000001593 0.000007434 0.000001070 0.000001516 -0.000004405 0.000001694 0.000003844 -0.000000589 0.000007102 0.000005992 -0.000003345 0.000005820 0.000004247 -0.000004071 0.000004557 -0.000002068 0.000002443 0.000001155 0.000005365 -0.000006897 0.000000321 0.000003186 -0.000008663 -0.000003285 -0.000003963 -0.000001434 -0.000006250 -0.000004193 -0.000001255 -0.000008744 -0.000005773 0.000001535 -0.000006813 -0.000003165 0.000005392 -0.000000306 0.000001444 0.000002468 0.000004925 -0.000005606 0.000008205 -0.000000705 -0.000000795 0.000005373 0.000003665 -0.000003964 0.000008704 0.000001479 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.871,.243,2.0037;-5.5918,.6399,-.7785;-.0008,-1.1903,-.2982;3.1086,-1.073,-2.0369;2.3896,-.2361,-.0197;.8383,-1.4898,-1.4323;-1.2883,-.7738,-.474;2.235,-.9073,-1.1812;.9014,-2.9943,-1.6604;-3.2032,.3877,.5497;-1.8789,-.0677,.5885;-2.0435,-1.0373,-1.6142;3.522,.4377,.4909;-3.9132,.102,-.6271;-3.3577,-.5913,-1.6913;-3.8537,1.1445,1.6747;3.325,1.2209,1.6381;4.8009,.3446,-.0722;4.3909,1.9049,2.2115;5.8603,1.0383,.5136;5.6672,1.8193,1.6515;.4612,-.9725,-2.3183;1.2916,-3.4924,-.7697;1.5519,-3.2167,-2.5071;-.0976,-3.3775,-1.8739;1.5482,-.176,.5439;-1.6227,-1.5976,-2.4374;-3.9454,-.7953,-2.5767;-4.7399,.6101,2.027;-4.1846,2.1274,1.329;-3.1829,1.2865,2.5177;2.3341,1.2907,2.0749;4.9672,-.2607,-.9492;4.2221,2.5061,3.0977;6.8468,.9596,.0705;6.498,2.3532,2.0976; Gaussian 16 GINC-GASCONES ALCAMI Optimization clomeprop CONF5 water EM64L-G16RevC.01 102 C1[X(C16H15Cl2NO2)] 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 0 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.871,.243,2.0037;-5.5918,.6399,-.7785;-.0008,-1.1903,-.2982;3.1086,-1.073,-2.0369;2.3896,-.2361,-.0197;.8383,-1.4898,-1.4323;-1.2883,-.7738,-.474;2.235,-.9073,-1.1812;.9014,-2.9943,-1.6604;-3.2032,.3877,.5497;-1.8789,-.0677,.5885;-2.0435,-1.0373,-1.6142;3.522,.4377,.4909;-3.9132,.102,-.6271;-3.3577,-.5913,-1.6913;-3.8537,1.1445,1.6747;3.325,1.2209,1.6381;4.8009,.3446,-.0722;4.3909,1.9049,2.2115;5.8603,1.0383,.5136;5.6672,1.8193,1.6515;.4612,-.9725,-2.3183;1.2916,-3.4924,-.7697;1.5519,-3.2167,-2.5071;-.0975,-3.3775,-1.8739;1.5482,-.176,.5439;-1.6227,-1.5976,-2.4374;-3.9454,-.7953,-2.5767;-4.7399,.6101,2.027;-4.1846,2.1274,1.3291;-3.1829,1.2865,2.5177;2.3341,1.2907,2.0749;4.9672,-.2607,-.9492;4.2221,2.5061,3.0977;6.8468,.9596,.0705;6.498,2.3532,2.0976; Optimization clomeprop CONF5 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (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 1 2 3 3 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 12 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 11 14 6 7 8 8 13 26 8 9 22 11 12 23 24 25 11 14 16 15 27 17 18 15 28 29 30 31 19 32 20 33 21 34 21 35 36 1.765 1.7691 1.4422 1.3645 1.234 1.3504 1.4131 1.0145 1.534 1.523 1.0931 1.4058 1.3927 1.0926 1.0906 1.091 1.4009 1.4038 1.5039 1.39 1.081 1.403 1.4004 1.3863 1.0822 1.0932 1.0932 1.0866 1.3903 1.0851 1.3953 1.0785 1.3963 1.084 1.3936 1.0843 1.0837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 8 8 13 3 3 3 8 8 9 3 3 11 4 4 5 6 6 6 23 23 24 11 11 14 1 1 7 7 7 15 5 5 17 2 2 10 12 12 14 10 10 10 29 29 30 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 13 26 26 8 9 22 9 22 22 11 12 12 5 6 6 23 24 25 24 25 25 14 16 16 7 10 10 15 27 27 17 18 18 10 15 15 14 28 28 29 30 31 30 31 31 19 32 32 20 33 33 21 34 34 21 35 35 20 36 36 120.734 129.7564 114.3504 115.8255 108.7945 110.3064 109.7774 111.2159 105.4886 111.1287 116.8948 124.0058 119.0772 125.6002 118.6891 115.7083 110.0656 110.0234 109.7702 109.0858 109.0525 108.8163 115.799 123.4837 120.7164 117.0318 120.3212 122.6459 119.8244 120.6952 119.4754 116.6838 123.6969 119.613 119.3238 117.8161 122.86 119.7898 119.8952 120.3121 110.2272 110.2934 112.2822 107.2157 108.3201 108.3403 120.2817 119.56 120.1583 119.4419 120.3405 120.2173 120.3413 119.3829 120.2758 121.0773 118.893 120.0294 119.2442 120.3607 120.395 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 6 6 13 13 26 26 8 8 26 26 3 3 9 9 22 22 3 3 3 8 8 8 22 22 22 3 3 12 12 3 3 11 11 14 14 16 16 11 11 16 16 11 11 11 14 14 14 7 7 27 27 5 5 18 18 5 5 17 17 2 2 10 10 13 13 32 32 13 13 33 33 17 17 34 34 18 18 35 35 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 7 7 8 8 8 8 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 9 22 11 12 4 6 4 6 17 18 17 18 4 5 4 5 4 5 23 24 25 23 24 25 23 24 25 1 10 1 10 15 27 15 27 1 7 1 7 2 15 2 15 29 30 31 29 30 31 14 28 14 28 19 32 19 32 20 33 20 33 12 28 12 28 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 36 137.4644 -100.2914 22.4945 -158.2301 23.5085 1.0889 -178.3385 177.9312 -1.4962 170.5277 -10.3897 -6.2763 172.8063 179.1728 -1.3579 57.481 -123.0497 -63.104 116.3653 -58.698 -178.9382 61.3408 62.1089 -58.1313 -177.8523 179.3105 59.0703 -60.6506 1.9215 -178.4569 -179.7276 -0.106 178.8215 -0.3704 0.5957 -178.5962 179.2767 -0.3328 -0.382 -179.9915 -179.7618 0.3019 -0.0929 179.9708 -121.3988 120.4014 -0.5347 58.9587 -59.2411 179.8228 -0.6303 179.9882 178.5716 -0.81 179.3283 -0.7459 0.2063 -179.8679 -179.3484 0.4407 -0.2913 179.4978 -179.7657 -0.3867 0.1716 179.5505 0.0126 179.9867 -179.9128 0.0613 0.1621 179.9763 -179.6272 0.1869 -0.1434 179.935 179.8827 -0.0389 0.0557 179.9773 -179.7564 0.1652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00065 0.00106 0.00244 0.00313 0.00403 0.00773 0.01338 0.01574 0.01674 0.01690 0.01736 0.01802 0.01917 0.01963 0.02175 0.02265 0.02371 0.02494 0.02520 0.02596 0.02640 0.02785 0.02866 0.02923 0.03105 0.03694 0.03767 0.04377 0.04513 0.04794 0.05461 0.05738 0.06288 0.07036 0.10707 0.11227 0.11451 0.11842 0.12114 0.12132 0.12154 0.12356 0.12613 0.13610 0.13839 0.14692 0.14831 0.15149 0.15581 0.15724 0.17314 0.18058 0.18415 0.18984 0.19330 0.19649 0.20200 0.20504 0.20950 0.21408 0.23538 0.23865 0.24495 0.26076 0.26832 0.27618 0.29532 0.30194 0.31471 0.32858 0.33174 0.33256 0.33696 0.33925 0.34115 0.34255 0.34612 0.34785 0.35067 0.35512 0.35631 0.35854 0.35935 0.36271 0.36427 0.37386 0.39469 0.40704 0.42481 0.43584 0.45161 0.45544 0.45779 0.46259 0.48350 0.49088 0.50315 0.50697 0.52388 0.54641 0.63338 0.73299 Angle between quadratic step and forces= 80.36 degrees. 1 2 0.00013744 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 3.33532 3.34314 2.72539 2.57859 2.33198 2.55188 2.67042 1.91712 2.89889 2.87812 2.06559 2.65659 2.63191 2.06464 2.06095 2.06175 2.64740 2.65278 2.84187 2.62670 2.04284 2.65121 2.64640 2.61966 2.04499 2.06588 2.06587 2.05341 2.62730 2.05053 2.63668 2.03811 2.63870 2.04855 2.63351 2.04898 2.04792 2.10721 2.26468 1.99579 2.02154 1.89882 1.92521 1.91598 1.94108 1.84112 1.93956 2.04020 2.16431 2.07829 2.19214 2.07152 2.01949 1.92101 1.92027 1.91585 1.90391 1.90333 1.89920 2.02107 2.15520 2.10690 2.04259 2.10000 2.14058 2.09133 2.10653 2.08524 2.03652 2.15892 2.08764 2.08259 2.05628 2.14431 2.09073 2.09257 2.09984 1.92383 1.92498 1.95969 1.87127 1.89054 1.89090 2.09931 2.08672 2.09716 2.08465 2.10034 2.09819 2.10035 2.08362 2.09921 2.11320 2.07507 2.09491 2.08120 2.10069 2.10129 2.39921 -1.75042 0.39260 -2.76164 0.41030 0.01900 -3.11259 3.10549 -0.02611 2.97627 -0.18133 -0.10954 3.01604 3.12716 -0.02370 1.00323 -2.14762 -1.10137 2.03096 -1.02447 -3.12306 1.07060 1.08400 -1.01458 -3.10411 3.12956 1.03097 -1.05855 0.03354 -3.11466 -3.13684 -0.00185 3.12102 -0.00647 0.01040 -3.11709 3.12897 -0.00581 -0.00667 -3.14144 -3.13743 0.00527 -0.00162 3.14108 -2.11881 2.10140 -0.00933 1.02902 -1.03395 3.13850 -0.01100 3.14139 3.11666 -0.01414 3.12987 -0.01302 0.00360 -3.13929 -3.13022 0.00769 -0.00508 3.13283 -3.13750 -0.00675 0.00299 3.13375 0.00022 3.14136 -3.14007 0.00107 0.00283 3.14118 -3.13509 0.00326 -0.00250 3.14046 3.13955 -0.00068 0.00097 3.14120 -3.13734 0.00288 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 0.00001 -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 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00009 -0.00010 -0.00011 0.00013 0.00015 -0.00000 -0.00002 -0.00004 -0.00006 0.00003 0.00003 0.00007 0.00007 0.00007 0.00008 0.00008 0.00009 0.00007 0.00009 0.00006 0.00007 0.00006 0.00007 0.00008 0.00006 0.00008 0.00009 0.00008 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00011 0.00012 0.00012 0.00011 0.00012 0.00012 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00009 -0.00010 -0.00011 0.00013 0.00015 -0.00000 -0.00002 -0.00004 -0.00006 0.00003 0.00003 0.00007 0.00007 0.00007 0.00008 0.00008 0.00009 0.00007 0.00009 0.00006 0.00007 0.00006 0.00007 0.00008 0.00006 0.00008 0.00009 0.00008 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00011 0.00012 0.00012 0.00011 0.00012 0.00012 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 3.33532 3.34313 2.72539 2.57858 2.33199 2.55189 2.67042 1.91712 2.89890 2.87812 2.06559 2.65660 2.63191 2.06465 2.06095 2.06176 2.64742 2.65277 2.84187 2.62670 2.04284 2.65121 2.64641 2.61967 2.04499 2.06589 2.06587 2.05341 2.62730 2.05053 2.63668 2.03811 2.63870 2.04855 2.63351 2.04898 2.04792 2.10719 2.26468 1.99578 2.02154 1.89884 1.92520 1.91597 1.94108 1.84114 1.93956 2.04021 2.16429 2.07829 2.19214 2.07151 2.01949 1.92100 1.92027 1.91586 1.90391 1.90333 1.89921 2.02108 2.15522 2.10687 2.04257 2.10003 2.14057 2.09133 2.10652 2.08525 2.03652 2.15892 2.08764 2.08258 2.05629 2.14431 2.09072 2.09257 2.09984 1.92383 1.92498 1.95971 1.87126 1.89054 1.89089 2.09931 2.08673 2.09715 2.08466 2.10034 2.09818 2.10036 2.08362 2.09921 2.11320 2.07507 2.09491 2.08120 2.10069 2.10129 2.39911 -1.75051 0.39249 -2.76151 0.41045 0.01900 -3.11261 3.10544 -0.02617 2.97630 -0.18131 -0.10947 3.01611 3.12722 -0.02362 1.00331 -2.14753 -1.10130 2.03104 -1.02441 -3.12299 1.07066 1.08407 -1.01451 -3.10404 3.12964 1.03106 -1.05847 0.03353 -3.11465 -3.13687 -0.00186 3.12101 -0.00647 0.01040 -3.11708 3.12900 -0.00580 -0.00664 -3.14143 -3.13745 0.00527 -0.00164 3.14108 -2.11870 2.10152 -0.00921 1.02913 -1.03383 3.13862 -0.01100 3.14139 3.11666 -0.01414 3.12987 -0.01302 0.00360 -3.13929 -3.13021 0.00769 -0.00508 3.13282 -3.13749 -0.00675 0.00299 3.13374 0.00022 3.14136 -3.14007 0.00108 0.00283 3.14118 -3.13509 0.00327 -0.00250 3.14046 3.13954 -0.00068 0.00097 3.14120 -3.13734 0.00288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000618 0.000137 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.179522e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 12 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 11 14 6 7 8 8 13 26 8 9 22 11 12 23 24 25 11 14 16 15 27 17 18 15 28 29 30 31 19 32 20 33 21 34 21 35 36 1.765 1.7691 1.4422 1.3645 1.234 1.3504 1.4131 1.0145 1.534 1.523 1.0931 1.4058 1.3927 1.0926 1.0906 1.091 1.4009 1.4038 1.5039 1.39 1.081 1.403 1.4004 1.3863 1.0822 1.0932 1.0932 1.0866 1.3903 1.0851 1.3953 1.0785 1.3963 1.084 1.3936 1.0843 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 8 13 3 3 3 8 8 9 3 3 11 4 4 5 6 6 6 23 23 24 11 11 14 1 1 7 7 7 15 5 5 17 2 2 10 12 12 14 10 10 10 29 29 30 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 13 26 26 8 9 22 9 22 22 11 12 12 5 6 6 23 24 25 24 25 25 14 16 16 7 10 10 15 27 27 17 18 18 10 15 15 14 28 28 29 30 31 30 31 31 19 32 32 20 33 33 21 34 34 21 35 35 20 36 36 120.734 129.7564 114.3504 115.8255 108.7945 110.3064 109.7774 111.2159 105.4886 111.1287 116.8948 124.0058 119.0772 125.6002 118.6891 115.7083 110.0656 110.0234 109.7702 109.0858 109.0525 108.8163 115.799 123.4837 120.7164 117.0318 120.3212 122.6459 119.8244 120.6952 119.4754 116.6838 123.6969 119.613 119.3238 117.8161 122.86 119.7898 119.8952 120.3121 110.2272 110.2934 112.2822 107.2157 108.3201 108.3403 120.2817 119.56 120.1583 119.4419 120.3405 120.2173 120.3413 119.3829 120.2758 121.0773 118.893 120.0294 119.2442 120.3607 120.395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 13 13 26 26 8 8 26 26 3 3 9 9 22 22 3 3 3 8 8 8 22 22 22 3 3 12 12 3 3 11 11 14 14 16 16 11 11 16 16 11 11 11 14 14 14 7 7 27 27 5 5 18 18 5 5 17 17 2 2 10 10 13 13 32 32 13 13 33 33 17 17 34 34 18 18 35 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 7 7 8 8 8 8 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 9 22 11 12 4 6 4 6 17 18 17 18 4 5 4 5 4 5 23 24 25 23 24 25 23 24 25 1 10 1 10 15 27 15 27 1 7 1 7 2 15 2 15 29 30 31 29 30 31 14 28 14 28 19 32 19 32 20 33 20 33 12 28 12 28 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 137.4644 -100.2914 22.4945 -158.2301 23.5085 1.0889 -178.3385 177.9312 -1.4962 170.5277 -10.3897 -6.2763 172.8063 179.1728 -1.3579 57.481 -123.0497 -63.104 116.3653 -58.698 -178.9382 61.3408 62.1089 -58.1313 -177.8523 179.3105 59.0703 -60.6506 1.9215 -178.4569 -179.7276 -0.106 178.8215 -0.3704 0.5957 -178.5962 179.2767 -0.3328 -0.382 -179.9915 -179.7618 0.3019 -0.0929 179.9708 -121.3988 120.4014 -0.5347 58.9587 -59.2411 179.8228 -0.6303 179.9882 178.5716 -0.81 179.3283 -0.7459 0.2063 -179.8679 -179.3484 0.4407 -0.2913 179.4978 -179.7657 -0.3867 0.1716 179.5505 0.0126 179.9867 -179.9128 0.0613 0.1621 179.9763 -179.6272 0.1869 -0.1434 179.935 179.8827 -0.0389 0.0557 179.9773 -179.7564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 84 84 1847.1255765971 36 36 36 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 -0.0383437424 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.493999 0.000000 2.847836 5.902463 0.000000 5.821990 8.956246 3.564458 0.000000 3.867217 8.065116 2.588907 2.299252 0.000000 4.210725 6.805054 1.442212 2.386129 2.444186 0.000000 2.710497 4.539960 1.364533 4.675999 3.744688 2.439954 0.000000 4.595002 7.988395 2.420490 1.234033 1.350398 1.534028 3.596059 0.000000 5.200678 7.493157 2.433964 2.950379 3.537605 1.523034 3.336669 2.522670 0.000000 2.752162 2.744614 3.669358 6.975893 5.656255 4.877175 2.462475 5.852104 5.759392 0.000000 1.764977 4.019306 2.360873 5.725302 4.314972 3.672779 1.405809 4.556464 4.620939 1.400946 0.000000 4.012824 4.012748 2.434635 5.169494 4.778774 2.922698 1.392747 4.302275 3.536147 2.838650 2.412282 0.000000 4.650282 9.203999 3.960228 2.973711 1.413123 3.823134 5.053487 2.502253 4.824325 6.725677 5.425429 6.130375 0.000000 4.024476 1.769112 4.133422 7.257705 6.341091 5.075334 2.771423 6.255114 5.816881 1.403789 2.375940 2.401757 7.526330 0.000000 4.531272 2.709299 3.683453 6.493405 5.996002 4.298880 2.407785 5.624774 4.890347 2.450334 2.767377 1.389988 7.290475 1.386267 0.000000 3.133269 3.048586 4.918135 8.195544 6.614833 6.213493 3.857178 7.031230 7.131886 1.503852 2.559078 4.342121 7.503470 2.527615 3.819544 0.000000 4.323916 9.256654 4.541364 4.337565 2.397043 4.791535 5.451763 3.696700 5.875508 6.670532 5.462847 6.670585 1.402961 7.666457 7.682870 7.179153 0.000000 6.040670 10.420804 5.046109 2.955266 2.480713 4.573519 6.204037 3.062807 5.373672 8.028316 6.725050 7.150681 1.400417 8.735119 8.370146 8.865256 2.423049 0.000000 5.522043 10.497351 5.930130 5.344325 3.683379 6.117425 6.829398 4.905827 7.153379 7.920502 6.770252 8.043249 2.422473 8.959191 9.027939 8.296967 1.390305 2.796080 0.000000 6.939989 11.531633 6.322855 4.305197 3.735496 5.949674 7.440526 4.449772 6.751194 9.086915 7.818233 8.444240 2.414299 9.884330 9.617096 9.783720 2.779517 1.395269 2.406901 0.000000 6.734706 11.578398 6.707081 5.340055 4.214203 6.616498 7.721393 5.219018 7.540001 9.052451 7.850741 8.847512 2.803119 9.996246 9.921335 9.544749 2.417446 2.428231 1.396338 1.393596 0.000000 4.683109 6.450504 2.083647 2.664229 3.089454 1.093063 2.549818 2.107982 2.171313 4.847985 3.839829 2.602537 4.387340 4.811439 3.888718 6.248487 5.353962 5.060882 6.651417 6.419764 7.117257 0.000000 5.130463 8.028546 2.681900 3.280375 3.517406 2.157581 3.759587 2.782539 1.092563 6.082726 4.860626 4.226499 4.691433 6.327000 5.557129 7.345070 5.669879 5.246350 6.901073 6.561040 7.295339 3.072139 0.000000 6.179539 8.300201 3.375850 2.690675 3.971538 2.155585 4.262389 2.749189 1.090609 6.704197 5.591896 4.298058 5.120914 6.664498 5.626889 8.107243 6.326021 5.400690 7.520401 6.766979 7.719492 2.502362 1.778304 0.000000 5.361124 6.893920 2.697408 3.951758 4.415052 2.152698 3.187005 3.467357 1.091034 5.449357 4.493488 3.054552 5.766189 5.312339 4.292380 6.866546 6.722561 6.410496 8.046167 7.790712 8.524476 2.508729 1.778281 1.774076 0.000000 2.856444 7.307150 2.034109 3.146427 1.014495 2.477011 3.072364 1.995619 3.635977 4.784783 3.429180 4.277796 2.067648 5.592531 5.407094 5.674789 2.511027 3.351134 3.897673 4.479870 4.708850 3.163579 3.576343 4.307491 4.336361 0.000000 4.865796 4.848905 2.715232 4.777138 4.878329 2.660510 2.155337 4.115410 2.987619 3.919422 3.400347 1.081022 6.259847 3.378193 2.139952 5.422695 7.002364 7.115404 8.369229 8.464765 9.029767 2.178921 3.855490 3.564311 2.410707 4.578666 0.000000 5.613409 2.829133 4.572464 7.080095 6.854495 4.967469 3.388553 6.337001 5.400684 3.424135 3.849497 2.145360 8.166596 2.146418 1.082163 4.673968 8.642233 9.168954 9.985639 10.443404 10.822002 4.417727 6.161684 6.007346 4.686970 6.348409 2.461310 0.000000 3.886401 2.932130 5.577384 8.997110 7.465652 6.891510 4.481508 7.825922 7.642896 2.143253 3.273229 4.821117 8.405327 2.825969 4.144826 1.093219 8.097362 9.772628 9.224051 10.716306 10.483839 6.959721 7.812286 8.648079 7.257393 6.508372 5.875517 4.878595 0.000000 3.871215 2.938427 5.582022 8.646582 7.115184 6.777797 4.478424 7.531409 7.812591 2.144078 3.268495 4.823124 7.934103 2.828842 4.146985 1.093211 7.570409 9.267191 8.623682 10.136657 9.861864 6.670498 8.122564 8.728255 7.567470 6.227980 5.884295 4.884095 1.760022 0.000000 2.588095 4.133495 4.918307 8.117604 6.309537 6.283367 4.096914 6.917290 7.243215 2.163684 2.693721 4.875569 7.055845 3.438976 4.612205 1.086620 6.567408 8.446057 7.605206 9.265977 8.908318 6.462933 7.325760 8.242931 7.110472 5.330937 5.941840 5.555969 1.767103 1.767322 0.000000 3.372802 8.448998 4.151992 4.805620 2.592571 4.719035 4.886808 3.929789 5.862295 5.814124 4.669541 6.179994 2.155869 6.909676 7.079752 6.202477 1.085092 3.404379 2.150859 3.864606 3.401115 5.284880 5.661887 6.474809 6.580131 2.261137 6.660321 8.088384 7.106920 6.614423 5.534819 0.000000 6.561898 10.598727 5.096056 2.301644 2.740197 4.335037 6.294513 2.817279 4.950713 8.332069 7.019406 7.084863 2.156452 8.893708 8.364468 9.309578 3.403852 1.078524 3.874572 2.150510 3.402924 4.762939 4.897655 4.778060 6.018449 3.731776 6.886930 9.075802 10.190472 9.728815 8.991040 4.299448 0.000000 5.679656 10.715411 6.559621 6.357212 4.538226 6.923756 7.340233 5.823121 7.995050 8.131150 7.081192 8.603194 3.400566 9.264871 9.485860 8.312491 2.141740 3.880088 1.084045 3.393459 2.156666 7.455052 7.715360 8.443575 8.831347 4.567815 9.035470 10.478884 9.222795 8.599122 7.527190 2.467333 4.958587 0.000000 7.988424 12.471603 7.186635 4.748357 4.615612 6.660346 8.335499 5.130357 7.346883 10.077654 8.801243 9.266194 3.391630 10.816658 10.470934 10.821632 3.863762 2.141113 3.392479 1.084272 2.151776 7.086272 7.168433 7.219521 8.415145 5.439495 9.195741 11.249864 11.755950 11.164212 10.329128 4.948844 2.462025 4.294670 0.000000 7.665801 12.544759 7.780195 6.349939 5.297755 7.698174 8.775988 6.289268 8.604678 10.018660 8.849394 9.911116 3.886829 10.994842 10.961804 10.430625 3.400230 3.409241 2.157289 2.155180 1.083713 8.185595 8.336639 8.757365 9.597669 5.771580 10.105547 11.867120 11.372582 10.712654 9.748608 4.297364 4.296376 2.490628 2.484534 0.000000 C16H15Cl2NO2 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 0 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7516,-1.7843,1.0643;5.698,-.4063,-.8896;.1834,.9814,.6924;-2.7419,2.5745,-.5766;-2.2667,.4205,.0723;-.5243,2.1309,.1846;1.46,.715,.2906;-1.9659,1.7195,-.141;-.4909,3.2639,1.2018;3.2056,-1.01,.0883;1.9079,-.61,.4325;2.3356,1.6756,-.2096;-3.4755,-.276,-.1529;4.0411,-.0025,-.4191;3.6276,1.3119,-.571;3.7044,-2.4214,.2322;-3.4309,-1.6725,-.0267;-4.6867,.3519,-.4692;-4.5804,-2.4308,-.2184;-5.8313,-.4227,-.6604;-5.7896,-1.8103,-.5384;-.0877,2.4432,-.7675;-.9419,2.9372,2.1418;-1.0432,4.1239,.8212;.5418,3.563,1.3873;-1.4888,-.1401,.4037;2.0259,2.7066,-.3084;4.3089,2.0574,-.9599;4.5768,-2.4488,.8904;4.0191,-2.8131,-.7387;2.9478,-3.0862,.6401;-2.4925,-2.158,.2205;-4.7361,1.4254,-.5612;-4.5292,-3.509,-.1175;-6.7644,.0728,-.9046;-6.6855,-2.4011,-.6889; 0.5089476 0.1222009 0.1039471 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= 568 RedAO= T EigKep= 1.11D-06 NBF= 568 NBsUse= 566 1.00D-06 EigRej= 6.62D-07 NBFU= 566 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= 574 574 574 574 574 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1744.67503950568 -1744.67503951 1 1.738945476339e+03 -7.800007588449e+03 2.469288271879e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323915834 LenY= 11323568324 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11156 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= 760000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.05D-14 1.00D-09 XBig12= 3.03D+02 6.74D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.05D-14 1.00D-09 XBig12= 4.61D+01 9.21D-01. 108 vectors produced by pass 2 Test12= 4.05D-14 1.00D-09 XBig12= 3.44D-01 4.19D-02. 108 vectors produced by pass 3 Test12= 4.05D-14 1.00D-09 XBig12= 1.35D-03 3.90D-03. 108 vectors produced by pass 4 Test12= 4.05D-14 1.00D-09 XBig12= 3.92D-06 2.08D-04. 104 vectors produced by pass 5 Test12= 4.05D-14 1.00D-09 XBig12= 9.27D-09 9.14D-06. 47 vectors produced by pass 6 Test12= 4.05D-14 1.00D-09 XBig12= 1.55D-11 2.71D-07. 3 vectors produced by pass 7 Test12= 4.05D-14 1.00D-09 XBig12= 1.71D-14 9.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 694 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 330.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.066 10.775 379.943 -13.272 -21.244 213.119 411.397 7.658 401.778 -16.276 -27.827 228.193 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT30359.700S 2024-09-12T14:19:15.000 -101.56425 -101.55939 -19.17248 -19.11147 -14.36290 -10.29433 -10.26008 -10.25074 -10.24761 -10.24138 -10.23025 -10.21474 -10.19343 -10.18901 -10.18020 -10.17930 -10.17868 -10.17698 -10.17430 -10.16959 -10.16538 -9.47900 -9.47403 -7.24352 -7.23847 -7.23393 -7.23341 -7.22899 -7.22855 -1.09203 -1.05819 -0.95688 -0.91389 -0.87912 -0.85901 -0.83476 -0.79978 -0.78231 -0.75621 -0.75367 -0.73039 -0.70169 -0.67276 -0.63938 -0.62444 -0.61387 -0.60333 -0.57335 -0.55439 -0.54755 -0.52467 -0.50313 -0.49555 -0.49057 -0.46528 -0.45951 -0.45463 -0.44618 -0.44369 -0.43725 -0.43274 -0.43008 -0.42443 -0.41758 -0.40280 -0.39689 -0.39565 -0.38333 -0.37832 -0.37724 -0.37031 -0.36839 -0.35295 -0.35127 -0.34603 -0.32776 -0.32358 -0.31916 -0.31850 -0.28102 -0.26433 -0.26111 -0.23813 -0.23594 -0.03497 -0.03026 -0.02202 -0.02092 -0.01429 0.00544 0.00952 0.01795 0.02064 0.02572 0.03050 0.03298 0.03709 0.04035 0.04324 0.05077 0.05194 0.05505 0.05800 0.06356 0.06776 0.07068 0.07420 0.07475 0.07877 0.08172 0.08358 0.08860 0.09282 0.09454 0.09769 0.10225 0.10491 0.11501 0.11653 0.11791 0.12226 0.12513 0.12837 0.13219 0.13437 0.13455 0.13917 0.14646 0.14904 0.15207 0.15645 0.16045 0.16101 0.16613 0.16946 0.17109 0.17348 0.17695 0.17873 0.18549 0.18762 0.19051 0.19277 0.19331 0.19635 0.19833 0.20307 0.20641 0.20685 0.21042 0.21354 0.21763 0.22078 0.22123 0.22402 0.22782 0.23075 0.23394 0.23676 0.24120 0.24450 0.24609 0.25001 0.25182 0.25349 0.25748 0.25969 0.26280 0.26610 0.26662 0.27271 0.27818 0.28093 0.28303 0.28791 0.29125 0.29216 0.29288 0.29795 0.30141 0.30607 0.30779 0.30798 0.31454 0.31952 0.32086 0.32563 0.32858 0.33253 0.33865 0.34694 0.35332 0.35579 0.35866 0.36133 0.37365 0.38218 0.39181 0.39447 0.39879 0.40925 0.41487 0.42211 0.43359 0.43718 0.44171 0.45489 0.45908 0.46506 0.46993 0.47936 0.48434 0.49244 0.50418 0.51032 0.51858 0.52107 0.52386 0.52614 0.53365 0.54205 0.54502 0.54840 0.55318 0.55717 0.57027 0.57490 0.57868 0.58201 0.59072 0.59648 0.60163 0.60382 0.61251 0.61553 0.62032 0.62157 0.62842 0.63306 0.63907 0.65008 0.65162 0.65786 0.66371 0.66548 0.67590 0.67914 0.68493 0.68749 0.69463 0.70054 0.70642 0.71371 0.71544 0.71841 0.72488 0.72531 0.73819 0.74408 0.74513 0.75342 0.76324 0.77673 0.78980 0.79622 0.80051 0.81935 0.82892 0.83111 0.83622 0.84476 0.85004 0.85508 0.85789 0.86309 0.86666 0.87088 0.87770 0.88140 0.88395 0.89117 0.89969 0.90220 0.90679 0.91555 0.92171 0.92976 0.93510 0.94249 0.95194 0.95559 0.96294 0.97069 0.97607 0.98530 1.00415 1.00755 1.01511 1.02063 1.03150 1.03630 1.04084 1.04501 1.07171 1.07681 1.07842 1.08410 1.10424 1.10933 1.13053 1.14177 1.15290 1.16314 1.16917 1.17577 1.18361 1.22231 1.23297 1.23891 1.24861 1.25766 1.26445 1.27144 1.28335 1.29813 1.31626 1.31875 1.32755 1.34248 1.35357 1.36149 1.37178 1.38913 1.43065 1.44353 1.46483 1.47147 1.47881 1.48641 1.50382 1.50685 1.51448 1.51782 1.53453 1.55181 1.55767 1.56269 1.56597 1.56782 1.57164 1.57334 1.57794 1.58757 1.60107 1.60878 1.61023 1.62998 1.64240 1.64724 1.64983 1.65450 1.66816 1.66910 1.68598 1.70710 1.71874 1.72407 1.73590 1.74627 1.74938 1.75856 1.77277 1.77759 1.78273 1.78398 1.82147 1.84269 1.84803 1.86268 1.86978 1.87455 1.88049 1.89575 1.90235 1.90407 1.91892 1.92475 1.93249 1.95101 1.95502 1.96609 1.96928 1.97431 1.97842 1.98676 1.99573 2.01641 2.02147 2.03423 2.05047 2.05879 2.08233 2.08921 2.10379 2.11296 2.14071 2.15258 2.17220 2.18298 2.19599 2.22199 2.24007 2.24588 2.25595 2.27072 2.28512 2.29331 2.31144 2.32081 2.34662 2.36646 2.37155 2.38483 2.39519 2.39868 2.41783 2.42844 2.44027 2.44785 2.46051 2.47385 2.49359 2.49798 2.51307 2.53091 2.54168 2.55553 2.57667 2.57884 2.58462 2.59199 2.60929 2.63444 2.63572 2.64127 2.66017 2.66521 2.67246 2.68457 2.69006 2.69726 2.71585 2.72626 2.73771 2.75110 2.75481 2.76035 2.77310 2.77655 2.78836 2.78910 2.79238 2.80562 2.81973 2.82082 2.82246 2.83608 2.84383 2.85314 2.87581 2.88338 2.89561 2.90339 2.93335 2.93742 2.94264 2.95099 2.95873 2.97609 3.01655 3.06783 3.07062 3.07814 3.09104 3.10770 3.13065 3.14897 3.16883 3.17410 3.20284 3.22106 3.25693 3.27869 3.31852 3.33432 3.35167 3.36656 3.37679 3.39176 3.43260 3.44899 3.49190 3.51541 3.54112 3.60199 3.62165 3.63080 3.66636 3.78574 3.80188 3.82540 3.82900 3.85066 3.89494 3.91375 3.93108 3.98693 3.99928 4.02773 4.05247 4.09784 4.16065 4.16252 4.18143 4.21096 4.25999 4.34078 4.83220 4.84541 4.84965 5.05730 5.07108 5.15176 5.27689 5.43372 5.73351 5.88820 9.79167 9.84101 23.46971 23.62018 23.81017 23.86545 23.87833 23.90359 23.94985 23.95240 23.96167 23.97899 24.02033 24.03921 24.06498 24.09847 24.15354 24.19319 25.83614 25.94661 26.15732 26.36036 26.62531 26.75733 35.63965 49.95724 50.01911 215.78660 215.84421 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 Cl Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.415808 0.379828 -0.014465 -0.492031 -0.097306 -0.576604 -0.804411 0.488383 -0.431362 0.363291 0.383221 -0.265584 -0.045140 0.218062 -0.682004 -0.957817 -0.112024 0.694102 -0.670843 -0.599248 -0.119456 0.229009 0.182308 0.183601 0.182836 0.341759 0.193590 0.189722 0.197283 0.197247 0.170129 0.182955 0.175352 0.167692 0.167436 0.164682 -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 Cl Cl O O N C C C C C C C C C C C C C C C C 0.415808 0.379828 -0.014465 -0.492031 0.244452 -0.347595 -0.804411 0.488383 0.117383 0.363291 0.383221 -0.071994 -0.045140 0.218062 -0.492282 -0.393159 0.070931 0.869454 -0.503150 -0.431812 0.045226 -0.00000 9.70859166e-01 -4.67724149e-01 3.32999136e-01 3.99065967e+02 1.07746625e+01 3.79942663e+02 -1.32720689e+01 -2.12439337e+01 2.13118517e+02 -6.6712 0.0007 0.0009 0.0025 2.3189 8.3284 19.7125 24.2792 30.3118 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1678 23.8245 28.7968 45.9418 72.8137 80.3451 90.1651 122.0001 128.9856 132.2599 193.3857 212.6348 225.3114 244.0084 253.2908 267.6319 309.7698 325.7951 338.5374 357.4225 368.8078 385.4569 415.9279 425.8571 487.2531 507.4348 522.3770 528.3540 578.9232 583.0327 607.3637 629.9255 658.6383 692.8509 703.5630 709.5099 725.4782 762.2853 773.3026 787.0033 821.3505 845.8231 856.0146 870.7980 921.3875 943.6576 956.6489 990.1951 998.8251 1006.0363 1011.0747 1031.1576 1049.4076 1051.6692 1063.1863 1077.7921 1107.6761 1116.8965 1127.0335 1178.6744 1191.6875 1206.4107 1234.8138 1238.2949 1276.8158 1281.1347 1301.6709 1315.8151 1346.0131 1357.9622 1367.4902 1403.9771 1406.7590 1425.5735 1465.4338 1468.8746 1473.6801 1474.3823 1480.7844 1489.0967 1523.5622 1570.7296 1595.8783 1618.1056 1629.8915 1639.4709 1658.2100 3042.5783 3045.9346 3064.6614 3091.6185 3120.8007 3132.8814 3157.4730 3165.5473 3173.6693 3183.0160 3195.1748 3204.6294 3224.6672 3244.3750 3544.2298 9.5536 3.7975 5.8817 8.3100 4.5978 2.2357 3.9105 1.9061 6.6757 3.5625 7.3865 5.7719 1.1526 4.7477 4.0515 4.8039 4.4849 4.4883 6.1259 6.7609 7.6567 8.5170 2.9366 4.6756 5.6954 3.9997 3.4875 4.0061 4.9103 4.3626 5.4521 6.4445 4.6416 1.6359 2.0555 2.2122 4.6789 3.2328 2.0348 5.9316 1.5175 1.2596 4.1820 2.8845 1.4692 3.5537 1.3440 1.3610 2.4818 1.2925 5.7531 1.9729 2.1587 1.4795 3.3386 5.2276 1.8609 2.0020 1.9782 1.0962 1.4583 1.1489 2.0259 3.1213 2.2091 4.1994 5.4847 1.5959 3.5304 1.4375 1.3923 1.3052 1.3124 2.3940 2.0641 2.2463 1.0588 1.0397 1.1106 1.3060 2.2362 2.4802 5.6786 7.6489 6.1600 3.6338 5.3080 1.0411 1.0360 1.0842 1.1009 1.1031 1.1033 1.0973 1.0886 1.0887 1.0932 1.0978 1.0910 1.0937 1.0924 1.0771 0.0021 0.0013 0.0029 0.0103 0.0144 0.0085 0.0187 0.0167 0.0654 0.0367 0.1628 0.1538 0.0345 0.1665 0.1531 0.2027 0.2536 0.2807 0.4137 0.5089 0.6136 0.7456 0.2993 0.4996 0.7967 0.6068 0.5607 0.6589 0.9696 0.8737 1.1850 1.5067 1.1864 0.4627 0.5995 0.6561 1.4509 1.1068 0.7169 2.1646 0.6032 0.5309 1.8055 1.2887 0.7349 1.8645 0.7247 0.7863 1.4588 0.7707 3.4651 1.2359 1.4007 0.9641 2.2235 3.5779 1.3452 1.4715 1.4805 0.8973 1.2202 0.9852 1.8200 2.8199 2.1219 4.0609 5.4753 1.6279 3.7685 1.5618 1.5340 1.5158 1.5302 2.8665 2.6117 2.8555 1.3547 1.3316 1.4349 1.7062 3.0583 3.6053 8.5211 11.7994 9.6416 5.7547 8.5993 5.6784 5.6628 5.9997 6.1996 6.3301 6.3802 6.4454 6.4273 6.4609 6.5258 6.6035 6.6010 6.7004 6.7751 7.9720 0.1378 0.4360 3.3305 7.7771 0.8633 0.4839 9.1823 0.9329 0.5748 1.1984 4.5527 6.2602 0.9491 0.3227 10.9661 1.8821 4.9830 1.9006 15.6330 3.5547 6.2996 3.9527 0.1012 23.0442 3.9929 1.1479 27.7152 12.2728 17.0609 5.6258 17.4988 2.1963 2.6785 140.4622 103.3457 53.4736 17.0456 64.5129 87.5903 20.5814 76.0879 0.4307 3.4270 18.1392 13.5634 11.3298 0.3136 0.0191 7.0381 0.3510 0.2423 30.7894 37.9334 4.6891 314.5384 5.6069 217.5724 18.0416 42.6669 1.1065 1.5175 6.6417 21.7560 9.1134 91.8652 416.7770 66.9547 25.4988 81.0026 24.3026 61.8978 19.0744 19.4505 26.5897 153.7371 160.4365 26.3501 16.9045 22.1774 180.1827 215.2397 697.0125 96.5166 26.5103 322.2322 23.0897 494.1265 12.4125 15.7299 13.1620 12.5047 24.8691 21.0564 10.3957 5.3212 1.5526 23.4197 18.5012 0.7028 1.2949 1.4537 339.7961 -0.03 0.08 0.21 -0.14 -0.11 -0.20 0.02 0.10 0.16 0.01 0.01 0.04 0.04 0.03 0.09 0.01 0.07 0.10 -0.01 0.05 0.09 0.02 0.04 0.08 -0.01 0.11 0.04 -0.08 -0.01 0.01 -0.04 0.04 0.09 -0.02 0.01 0.02 0.08 -0.01 -0.00 -0.09 -0.05 -0.08 -0.06 -0.03 -0.07 -0.11 -0.02 0.00 0.13 -0.01 -0.05 0.08 -0.05 -0.06 0.18 -0.05 -0.15 0.12 -0.09 -0.16 0.17 -0.09 -0.21 0.02 0.03 0.09 -0.01 0.15 0.06 -0.02 0.09 0.00 -0.01 0.13 0.03 0.04 0.06 0.12 0.01 0.02 0.03 -0.06 -0.06 -0.13 -0.07 -0.03 -0.05 -0.18 -0.05 -0.01 -0.10 0.01 0.06 0.14 0.02 -0.01 0.04 -0.05 -0.02 0.22 -0.06 -0.19 0.12 -0.12 -0.21 0.21 -0.13 -0.30 -0.02 -0.01 -0.05 -0.01 0.01 -0.02 0.00 0.01 0.04 0.03 -0.00 -0.03 0.01 0.00 -0.01 0.01 0.01 0.04 0.00 0.01 0.03 0.02 0.00 -0.01 -0.03 -0.01 0.06 -0.01 -0.00 -0.04 -0.01 -0.00 -0.01 0.01 0.02 0.07 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.01 0.02 0.06 -0.03 -0.01 -0.10 -0.03 0.02 0.22 0.06 -0.02 -0.22 -0.03 0.01 0.24 0.06 -0.03 -0.20 0.01 -0.01 0.03 0.03 0.02 0.06 -0.05 -0.03 0.04 -0.03 -0.01 0.05 -0.04 -0.00 0.09 -0.00 0.01 0.04 0.02 0.03 0.12 0.01 0.03 0.09 -0.03 -0.05 -0.10 -0.03 0.03 -0.11 -0.04 -0.02 -0.13 -0.07 0.03 0.39 0.10 -0.04 -0.41 -0.07 0.03 0.42 0.09 -0.04 -0.37 0.01 -0.01 0.04 0.08 -0.02 0.10 0.02 0.03 -0.02 -0.02 -0.08 -0.09 -0.08 0.08 0.27 -0.04 -0.00 -0.05 -0.02 -0.03 0.02 -0.01 -0.05 -0.08 -0.05 0.02 0.10 0.10 -0.08 0.07 0.06 0.01 0.05 0.04 -0.02 0.02 -0.06 -0.05 -0.17 -0.05 0.02 -0.05 0.01 0.00 -0.04 -0.05 -0.03 -0.15 0.12 0.04 0.17 -0.08 0.02 0.03 -0.02 0.02 -0.15 -0.08 0.03 0.02 -0.02 0.03 -0.16 -0.05 0.03 -0.08 -0.08 -0.00 -0.00 0.16 -0.11 0.09 0.09 -0.05 0.15 0.12 -0.11 -0.00 -0.03 -0.03 -0.12 -0.10 -0.07 -0.25 -0.08 -0.03 -0.22 0.14 0.15 0.15 0.11 -0.04 0.20 0.16 0.05 0.26 -0.10 0.02 0.11 0.01 0.01 -0.22 -0.10 0.04 0.08 -0.00 0.03 -0.24 -0.06 0.04 -0.09 -0.12 0.05 -0.14 0.02 -0.08 0.16 -0.00 0.07 -0.08 -0.15 0.12 0.33 0.04 0.04 -0.06 -0.01 0.08 -0.05 -0.01 0.04 -0.09 -0.05 0.09 0.10 0.11 0.11 -0.09 -0.06 -0.02 -0.04 -0.06 0.02 -0.09 0.02 0.01 -0.09 0.06 -0.01 -0.01 -0.01 -0.04 0.01 0.03 -0.03 -0.03 -0.12 -0.04 -0.03 0.12 -0.01 0.02 0.03 -0.08 -0.01 0.16 -0.07 0.05 0.06 -0.13 0.02 0.13 -0.13 0.05 -0.09 0.04 -0.10 0.18 0.16 -0.04 0.10 0.11 -0.07 0.13 0.10 -0.18 0.10 0.05 -0.17 0.05 0.01 -0.12 0.07 -0.06 -0.01 -0.21 -0.09 0.10 0.02 0.00 -0.00 -0.19 -0.04 -0.17 0.15 0.03 0.02 -0.02 -0.08 -0.05 0.21 -0.06 0.08 0.04 -0.18 0.01 0.15 -0.17 0.08 0.01 0.01 -0.01 0.05 0.02 0.08 0.02 -0.00 -0.01 0.02 -0.06 -0.08 -0.08 0.03 0.30 -0.01 -0.01 -0.01 0.00 -0.01 -0.06 -0.02 -0.02 0.07 0.05 0.02 -0.05 -0.00 -0.01 -0.06 0.00 -0.01 -0.06 -0.01 -0.02 -0.09 -0.06 0.02 0.19 0.01 -0.01 -0.04 -0.00 -0.01 -0.07 -0.00 -0.01 -0.07 -0.05 0.02 0.14 -0.04 0.01 0.09 -0.01 0.00 -0.06 0.01 -0.00 -0.11 0.02 -0.01 -0.20 -0.06 -0.05 -0.04 0.11 0.05 -0.01 0.01 -0.00 -0.04 0.05 0.04 -0.12 -0.10 0.04 0.33 -0.01 -0.02 -0.12 -0.00 -0.01 -0.07 -0.17 -0.05 0.16 0.26 0.09 -0.02 -0.09 -0.07 -0.32 -0.07 0.02 0.23 -0.05 0.02 0.15 0.00 -0.00 -0.11 0.03 -0.01 -0.20 0.06 -0.02 -0.37 0.04 0.02 0.12 0.02 0.02 0.05 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 -0.01 -0.07 -0.00 -0.00 0.01 -0.01 -0.01 -0.02 0.00 0.00 -0.02 -0.02 -0.02 0.03 -0.03 -0.02 -0.08 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.01 -0.00 -0.05 -0.01 -0.01 -0.03 -0.01 -0.00 -0.01 -0.05 -0.04 -0.16 0.00 -0.00 -0.04 0.00 0.00 -0.03 -0.01 0.00 0.01 -0.01 0.01 0.03 -0.01 0.01 0.05 0.01 0.02 0.02 -0.03 -0.04 0.02 -0.01 -0.01 0.04 -0.02 -0.03 0.05 0.01 -0.01 -0.07 -0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.35 -0.15 0.24 0.41 0.19 -0.09 -0.21 -0.15 -0.65 0.01 -0.00 -0.06 0.01 0.00 -0.04 -0.01 0.00 0.02 -0.01 0.01 0.05 -0.02 0.01 0.09 -0.04 0.01 -0.03 -0.00 -0.02 0.04 -0.02 -0.01 -0.06 0.06 0.04 -0.16 0.00 0.07 0.01 -0.01 0.05 0.08 -0.03 -0.01 -0.08 0.02 0.05 -0.05 -0.07 -0.13 0.28 -0.02 -0.00 -0.00 -0.03 -0.00 -0.05 -0.04 -0.02 -0.12 0.03 0.04 0.00 -0.02 -0.02 -0.04 -0.04 -0.03 -0.10 0.00 0.02 0.11 0.07 0.04 0.01 0.01 0.00 0.01 0.10 0.00 0.03 0.03 -0.03 0.03 0.07 -0.03 0.04 0.02 0.23 0.15 -0.04 -0.34 0.23 -0.12 -0.09 0.45 -0.08 -0.12 0.31 -0.00 0.09 0.06 -0.05 -0.02 -0.13 -0.04 -0.04 -0.13 -0.03 0.08 0.16 0.07 -0.04 0.15 -0.00 0.02 0.11 0.09 0.07 -0.00 -0.02 0.00 0.01 0.13 0.00 0.03 0.01 -0.07 0.05 0.09 -0.06 0.06 -0.03 -0.02 -0.07 -0.02 0.01 -0.03 0.02 0.03 0.09 0.02 -0.04 0.02 0.04 -0.04 -0.01 0.01 -0.00 0.03 0.00 0.00 0.03 0.03 -0.03 0.02 -0.02 0.04 -0.02 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.03 -0.02 -0.01 -0.02 -0.00 -0.03 -0.03 -0.01 -0.05 0.04 0.03 0.14 -0.00 -0.03 -0.01 0.04 0.00 -0.01 -0.03 0.01 -0.00 0.02 0.04 0.00 -0.01 0.03 0.01 0.02 -0.04 0.03 -0.03 0.09 -0.01 -0.01 0.02 -0.07 -0.02 0.05 -0.02 0.03 -0.04 0.00 -0.01 0.00 0.01 -0.04 -0.01 -0.08 -0.27 0.07 0.57 0.55 0.12 0.27 -0.10 -0.06 -0.27 -0.02 -0.05 -0.01 0.07 0.00 -0.01 -0.06 0.00 0.00 0.03 0.06 0.01 -0.03 0.06 0.02 -0.02 0.20 -0.01 0.06 -0.13 0.01 0.09 0.08 -0.02 -0.06 -0.15 0.07 0.03 -0.14 0.00 -0.04 0.01 0.04 0.09 0.12 -0.05 -0.01 -0.12 0.04 -0.15 -0.07 0.13 0.03 0.04 -0.02 0.05 0.11 -0.03 0.13 0.09 -0.05 -0.00 -0.10 0.00 0.08 0.00 -0.02 0.13 0.02 -0.03 -0.06 0.02 -0.00 -0.10 -0.11 -0.01 0.03 -0.03 -0.00 -0.16 -0.03 -0.03 -0.02 0.05 -0.02 -0.12 0.05 -0.04 -0.09 0.13 0.06 -0.04 -0.22 0.13 -0.31 -0.12 0.25 -0.18 0.06 0.08 0.03 -0.15 -0.01 0.15 0.10 -0.05 0.17 -0.01 -0.03 -0.00 -0.02 -0.08 -0.17 -0.04 -0.02 -0.07 0.09 0.09 -0.14 -0.18 -0.01 0.09 -0.03 0.01 -0.23 -0.03 -0.04 0.02 0.12 -0.02 -0.15 0.11 -0.05 -0.01 -0.03 0.01 0.01 0.06 0.11 0.03 0.04 0.16 0.05 -0.06 0.00 0.07 -0.06 -0.02 0.02 -0.00 0.07 -0.03 -0.02 0.00 0.05 -0.05 0.02 -0.02 0.07 -0.02 -0.03 -0.01 -0.04 -0.03 -0.02 -0.02 -0.08 -0.04 -0.13 0.06 -0.03 -0.03 -0.06 -0.01 -0.07 -0.10 -0.03 -0.17 -0.03 -0.01 -0.07 0.01 -0.04 -0.03 0.08 0.01 -0.02 -0.03 0.01 0.00 0.05 0.06 0.01 -0.01 0.06 0.02 0.04 -0.05 0.06 -0.03 0.14 0.00 -0.01 0.04 -0.09 -0.02 0.08 -0.02 0.06 -0.05 0.02 -0.10 -0.05 -0.16 -0.12 -0.04 -0.23 0.24 0.03 -0.43 -0.44 -0.13 -0.16 0.11 0.07 0.31 -0.01 -0.08 -0.04 0.13 0.01 -0.02 -0.08 0.01 0.01 0.07 0.10 0.02 -0.04 0.10 0.05 0.15 -0.07 -0.05 0.07 -0.13 0.04 0.06 0.12 0.23 0.02 0.09 -0.04 -0.14 0.08 0.00 -0.03 0.05 0.12 0.04 0.05 0.07 -0.05 0.07 0.03 -0.12 0.15 0.02 0.04 0.02 -0.04 0.05 0.04 0.00 0.05 0.00 -0.02 -0.14 0.07 -0.08 0.05 -0.02 -0.08 0.03 -0.02 -0.11 0.06 0.03 -0.01 -0.05 0.07 -0.08 -0.20 -0.03 -0.10 -0.00 -0.03 -0.00 -0.16 -0.14 -0.01 -0.07 -0.13 0.06 -0.01 0.01 0.12 -0.15 0.24 0.04 -0.12 0.10 -0.09 -0.13 0.20 0.03 -0.19 0.05 0.06 0.07 0.02 0.00 0.01 -0.03 -0.16 0.06 0.06 -0.02 0.06 0.01 -0.00 0.08 0.02 0.01 -0.01 0.14 -0.11 -0.28 -0.04 -0.14 0.09 -0.02 0.03 -0.20 -0.21 0.01 -0.04 -0.19 0.15 -0.14 0.14 -0.01 0.04 0.10 -0.03 0.05 -0.06 0.07 0.15 0.02 -0.06 -0.08 0.01 0.06 0.07 -0.07 0.07 0.05 -0.01 0.05 0.04 -0.01 0.06 0.28 -0.03 0.02 0.02 -0.03 0.04 0.04 0.00 0.06 0.02 -0.01 -0.02 -0.07 -0.01 -0.08 0.02 -0.02 0.01 0.00 -0.03 -0.03 -0.03 -0.05 -0.01 -0.04 -0.02 -0.11 -0.09 -0.06 -0.11 -0.04 -0.05 -0.01 -0.09 -0.09 -0.00 -0.08 -0.09 0.09 0.03 -0.14 0.03 0.47 -0.00 0.12 0.22 -0.03 0.11 0.32 -0.04 -0.19 -0.13 -0.03 0.13 0.02 -0.02 -0.08 -0.01 -0.05 -0.09 -0.04 -0.12 0.01 -0.04 -0.03 -0.02 -0.08 -0.03 -0.04 -0.02 -0.00 -0.15 -0.12 -0.06 -0.14 0.00 -0.05 0.02 -0.11 -0.12 0.02 -0.09 -0.10 0.21 0.02 -0.03 -0.00 -0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.02 -0.02 -0.02 0.00 0.00 0.02 -0.01 0.02 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 0.02 0.02 -0.00 -0.00 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 -0.00 -0.02 -0.00 0.01 0.02 -0.00 0.01 0.02 -0.00 0.01 -0.01 0.01 -0.00 -0.02 0.02 0.00 -0.02 0.00 0.01 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.02 -0.04 0.01 -0.02 0.54 -0.17 0.17 -0.45 -0.18 0.24 -0.01 0.40 -0.42 0.00 0.01 0.03 -0.01 -0.00 -0.01 -0.00 0.01 0.02 -0.00 -0.00 -0.00 0.01 0.02 -0.01 0.00 -0.00 -0.02 0.01 -0.01 -0.03 0.02 0.00 -0.03 -0.01 0.01 0.00 0.01 0.02 0.01 -0.01 0.02 0.05 -0.08 0.02 0.06 0.12 0.12 -0.04 0.04 0.05 0.05 -0.03 0.03 0.04 -0.00 0.02 -0.06 -0.00 0.03 -0.01 0.01 -0.06 -0.04 -0.01 0.02 -0.03 -0.16 0.04 -0.02 -0.02 -0.13 -0.13 -0.04 -0.10 -0.14 0.08 -0.06 0.09 -0.03 0.03 0.02 0.01 -0.12 -0.10 0.05 -0.10 0.05 0.03 -0.10 0.10 -0.01 0.04 0.04 -0.04 0.01 0.04 0.02 0.01 0.00 -0.02 -0.01 0.00 0.02 -0.02 -0.04 0.03 0.04 0.01 0.01 -0.07 0.02 -0.44 -0.11 0.03 -0.22 0.32 -0.13 0.00 0.01 -0.08 0.14 -0.02 0.25 0.09 -0.07 0.16 0.05 0.08 0.08 0.01 -0.29 0.17 0.07 -0.04 0.27 -0.01 0.05 0.06 -0.07 0.01 0.05 0.04 0.01 0.00 -0.03 -0.03 -0.01 0.04 -0.04 -0.10 -0.04 -0.01 -0.04 0.04 0.04 -0.04 0.01 0.02 0.03 -0.01 0.04 0.02 0.02 -0.00 -0.14 0.00 0.00 -0.02 0.04 0.01 0.10 0.01 0.01 -0.07 -0.10 -0.02 0.00 0.07 0.00 0.20 0.08 0.03 0.22 -0.02 -0.05 -0.10 -0.02 0.02 0.04 0.06 -0.02 0.11 -0.02 -0.06 -0.09 -0.04 -0.07 -0.09 -0.02 0.03 0.10 -0.04 0.02 0.10 0.01 0.01 0.01 -0.01 -0.01 0.01 0.03 -0.02 -0.10 0.05 0.03 0.00 0.01 -0.13 0.02 -0.28 -0.10 0.07 -0.14 0.14 -0.06 0.03 -0.00 -0.17 -0.07 -0.08 -0.28 -0.08 -0.10 -0.27 -0.06 -0.31 -0.06 -0.04 0.16 -0.18 -0.11 -0.11 -0.29 -0.02 0.04 0.15 -0.06 0.02 0.13 0.03 0.01 0.00 -0.02 -0.02 -0.00 0.07 -0.04 -0.23 -0.02 -0.03 -0.00 0.07 0.05 -0.06 -0.02 0.03 -0.06 -0.12 -0.07 -0.00 -0.05 0.04 0.24 -0.07 0.05 -0.00 -0.01 -0.02 -0.03 -0.07 0.01 0.07 -0.13 0.05 -0.00 0.05 -0.03 0.11 0.02 -0.01 0.06 0.00 -0.06 -0.08 0.04 0.01 -0.05 0.07 -0.04 0.11 0.03 -0.07 0.03 -0.03 -0.08 -0.02 0.07 0.01 -0.15 0.08 0.02 -0.15 0.03 0.03 -0.01 0.05 0.05 -0.03 0.00 0.06 0.16 -0.12 0.08 -0.01 -0.35 0.13 -0.08 0.03 0.10 -0.14 -0.13 -0.06 0.18 -0.04 0.06 0.25 -0.02 -0.07 -0.17 0.02 -0.07 -0.01 -0.04 -0.21 -0.01 -0.03 0.02 -0.06 -0.07 -0.09 -0.12 0.09 0.00 -0.22 0.10 0.01 -0.21 0.02 0.03 -0.00 0.05 0.05 -0.02 -0.05 0.08 0.37 -0.07 0.08 -0.00 -0.03 -0.06 0.05 -0.00 -0.12 0.01 0.04 0.02 0.09 -0.04 0.02 0.09 0.02 -0.15 -0.07 0.04 -0.03 0.09 0.02 -0.04 -0.00 -0.16 -0.13 -0.11 0.03 0.01 -0.03 0.05 -0.02 0.05 -0.02 0.01 0.08 -0.02 0.07 -0.00 -0.04 0.03 -0.10 -0.05 0.03 -0.08 0.18 0.06 -0.07 0.06 0.08 -0.04 -0.01 0.06 -0.05 0.09 0.05 0.00 0.02 0.02 -0.01 0.06 0.02 0.06 0.06 -0.19 -0.07 -0.12 -0.22 -0.12 -0.35 -0.26 -0.13 -0.24 0.09 -0.08 -0.04 -0.02 0.03 -0.04 0.01 0.13 -0.09 0.04 -0.13 0.20 0.14 -0.10 0.20 0.11 -0.09 0.25 -0.02 -0.06 0.09 0.12 -0.08 -0.02 0.06 -0.08 0.12 0.05 -0.00 -0.01 -0.03 -0.03 0.07 0.00 0.14 -0.12 -0.01 0.05 -0.00 -0.06 -0.02 0.02 0.05 0.03 0.03 0.02 -0.02 0.01 0.00 -0.04 -0.01 0.06 0.07 -0.05 -0.07 -0.13 0.00 0.02 0.02 -0.00 0.10 0.03 0.04 0.02 0.03 -0.04 -0.08 -0.08 -0.05 -0.06 -0.12 0.01 -0.03 -0.00 0.06 0.06 0.15 0.04 0.05 0.10 0.29 0.09 -0.12 -0.02 -0.03 0.02 0.00 -0.03 0.02 -0.04 -0.02 -0.00 -0.01 -0.01 0.01 -0.03 -0.01 -0.03 -0.02 0.07 0.07 -0.02 0.18 0.05 0.02 0.09 -0.03 0.00 0.09 0.02 0.01 0.02 0.00 -0.10 -0.08 -0.15 0.04 0.09 0.18 0.32 0.18 -0.16 0.33 0.26 -0.18 0.42 -0.09 -0.16 -0.04 -0.05 0.03 0.01 -0.03 0.03 -0.05 -0.02 0.00 0.00 0.01 0.02 -0.03 -0.01 -0.06 0.08 0.03 -0.02 -0.12 0.04 -0.01 0.09 -0.02 0.04 0.25 0.10 0.11 -0.01 -0.01 0.05 0.08 -0.10 -0.00 -0.00 -0.03 -0.19 0.12 -0.05 0.03 -0.17 -0.03 -0.08 -0.00 -0.01 0.04 -0.02 -0.01 -0.15 -0.05 -0.00 -0.19 -0.03 0.02 0.01 0.02 0.04 0.21 0.04 0.04 0.13 -0.14 -0.06 0.06 -0.01 0.02 -0.02 -0.03 0.00 -0.02 0.01 -0.01 -0.01 -0.02 -0.03 -0.01 -0.01 -0.03 0.02 0.08 -0.09 0.00 -0.20 -0.05 -0.10 -0.32 -0.18 -0.19 -0.24 0.18 -0.02 -0.04 -0.07 0.02 -0.08 -0.02 -0.21 0.10 0.03 0.22 -0.16 -0.16 0.08 -0.16 -0.10 0.07 -0.23 0.03 0.04 0.00 0.03 -0.03 -0.04 0.00 -0.04 0.04 -0.01 -0.02 -0.03 -0.05 -0.01 -0.00 -0.04 0.05 -0.03 -0.06 0.02 -0.01 0.02 0.02 0.00 0.05 -0.16 0.18 0.30 0.03 -0.04 0.09 0.11 0.03 0.08 -0.09 0.05 0.03 0.06 0.01 0.11 -0.02 -0.09 0.03 -0.01 -0.02 -0.00 0.01 0.01 0.01 0.10 0.07 0.03 0.08 0.07 -0.18 0.06 -0.05 -0.03 -0.10 -0.00 -0.02 -0.09 0.03 0.01 -0.02 -0.04 -0.22 -0.02 0.12 -0.15 0.01 -0.15 -0.11 -0.04 0.04 -0.01 -0.01 -0.12 -0.01 0.02 0.02 0.15 -0.07 -0.11 -0.09 -0.06 -0.17 -0.01 0.02 -0.13 0.12 0.07 0.04 0.17 0.07 0.07 0.03 0.12 -0.00 -0.05 -0.15 0.04 0.03 -0.03 0.04 0.05 -0.03 0.06 -0.03 -0.03 -0.08 -0.33 -0.05 0.22 -0.14 0.02 -0.25 -0.12 -0.08 0.10 0.11 -0.02 -0.19 0.08 0.06 0.03 0.09 -0.02 0.20 -0.09 -0.06 -0.19 -0.19 0.13 0.05 0.18 -0.06 -0.06 0.03 -0.05 -0.12 -0.13 0.11 -0.16 -0.05 0.02 -0.11 0.05 0.01 -0.03 -0.00 -0.06 0.03 0.08 -0.04 -0.00 0.02 -0.07 -0.17 -0.05 0.00 0.05 -0.10 0.00 0.10 0.07 0.01 -0.08 0.04 0.07 -0.13 0.05 0.04 0.05 -0.10 0.03 0.10 -0.02 0.04 -0.01 -0.02 0.01 0.08 0.06 0.02 0.04 0.06 -0.01 -0.07 -0.26 0.09 0.07 0.16 0.04 -0.09 -0.09 -0.17 -0.02 0.08 -0.21 -0.01 0.13 0.01 -0.17 -0.06 -0.04 -0.17 0.15 0.12 -0.16 -0.02 0.07 -0.15 -0.05 0.07 -0.22 0.17 0.05 0.03 -0.12 0.05 0.20 -0.01 0.08 -0.10 -0.03 0.00 0.09 0.11 0.04 0.02 0.11 -0.04 0.16 0.22 -0.10 -0.16 0.04 0.05 -0.05 -0.06 0.02 -0.10 0.05 -0.08 -0.03 0.04 -0.04 -0.07 0.03 0.09 0.00 -0.04 0.01 -0.11 0.07 0.00 0.00 0.09 0.03 0.07 -0.22 0.03 0.11 -0.02 -0.02 -0.03 -0.04 0.03 0.03 -0.06 -0.00 -0.07 -0.15 0.05 -0.07 -0.16 0.05 0.22 -0.23 -0.02 0.01 -0.07 0.02 0.05 -0.03 0.03 -0.03 -0.02 0.01 0.03 0.03 0.01 -0.00 0.03 -0.02 -0.07 0.01 0.08 0.02 0.22 0.08 0.02 0.07 -0.06 0.01 0.09 -0.05 0.02 0.12 0.00 0.03 -0.03 0.01 -0.03 -0.21 0.04 0.25 -0.15 -0.06 0.23 -0.15 -0.05 0.30 -0.33 -0.02 -0.00 -0.09 0.04 0.10 -0.03 0.06 -0.08 -0.02 0.01 0.05 0.07 0.03 -0.02 0.06 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.02 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.02 -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 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.05 -0.02 -0.20 -0.04 0.02 0.20 -0.05 0.02 0.21 0.04 -0.01 -0.20 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.04 -0.01 0.01 -0.00 0.02 0.01 -0.03 0.00 0.00 0.01 -0.01 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 -0.00 0.00 0.10 -0.03 -0.41 -0.10 0.03 0.46 -0.11 0.04 0.46 0.09 -0.03 -0.42 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.02 0.01 -0.00 0.09 0.16 0.25 -0.14 0.09 -0.01 -0.07 0.07 0.03 -0.02 -0.06 -0.16 0.01 0.02 0.00 -0.11 0.05 -0.11 0.07 -0.24 -0.05 -0.02 -0.01 -0.01 -0.04 -0.00 -0.06 0.02 -0.01 -0.06 0.01 -0.05 0.04 0.02 -0.00 0.07 0.04 -0.01 0.03 0.02 0.01 -0.00 0.02 -0.05 0.02 0.05 -0.02 -0.03 0.00 -0.01 -0.04 0.03 0.03 0.01 0.00 0.04 0.03 0.05 -0.17 -0.16 0.11 -0.50 -0.12 0.13 -0.07 0.27 0.11 -0.43 0.01 -0.00 0.13 -0.00 0.04 -0.01 -0.08 0.06 -0.02 0.04 0.02 0.05 -0.00 0.04 0.01 0.00 0.05 -0.02 0.01 0.02 -0.06 0.01 0.12 -0.02 -0.07 -0.04 -0.02 -0.11 0.04 0.06 0.01 -0.02 0.06 0.06 -0.06 -0.08 0.04 -0.08 0.04 0.02 0.08 -0.10 -0.01 -0.01 0.07 -0.08 -0.14 -0.01 -0.07 -0.14 -0.15 0.16 0.14 0.06 -0.06 -0.18 -0.01 0.10 -0.02 0.00 -0.02 0.01 0.01 -0.00 0.04 0.01 0.00 0.19 0.09 -0.06 -0.03 -0.07 -0.13 0.02 0.01 -0.03 0.18 0.04 -0.07 -0.02 -0.00 0.01 0.06 -0.04 0.03 0.02 0.05 0.01 0.05 -0.01 0.07 0.02 0.08 0.06 0.12 0.07 -0.07 -0.28 -0.15 0.10 -0.01 0.30 0.09 0.03 -0.05 -0.23 0.01 -0.01 -0.17 -0.14 0.05 0.05 0.18 0.09 -0.07 0.25 -0.04 -0.09 -0.03 -0.03 0.02 -0.03 -0.03 0.01 -0.05 0.04 0.01 0.06 0.03 0.18 0.09 0.06 0.16 -0.06 0.00 0.19 -0.03 0.05 0.20 0.13 0.08 -0.11 -0.00 -0.01 -0.02 0.01 0.00 0.00 -0.02 0.02 -0.01 0.03 0.00 0.01 -0.00 -0.02 -0.00 -0.02 0.00 -0.00 0.01 0.05 0.07 0.00 -0.02 0.01 -0.01 -0.01 -0.00 -0.10 -0.06 -0.20 0.07 0.08 0.27 -0.06 -0.03 -0.21 -0.01 0.00 -0.01 -0.05 -0.06 -0.12 0.07 0.02 0.22 0.02 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.05 0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.01 0.01 -0.00 -0.03 -0.01 -0.01 -0.02 0.00 -0.12 -0.07 -0.46 0.19 0.07 0.53 -0.00 0.29 0.05 0.12 -0.17 0.11 0.11 -0.01 0.14 0.00 0.01 0.01 -0.00 0.01 0.00 0.01 -0.00 0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 -0.03 -0.01 0.01 -0.04 0.00 0.01 0.05 -0.08 0.01 -0.09 0.01 -0.04 0.02 0.02 -0.09 0.03 -0.01 0.07 0.07 -0.06 -0.00 -0.03 0.05 -0.05 0.00 0.05 0.02 0.08 0.01 -0.05 0.09 -0.05 0.02 0.01 -0.01 -0.03 -0.04 0.02 0.25 0.03 0.07 -0.04 0.05 0.09 -0.01 -0.04 -0.03 0.02 -0.00 -0.01 0.01 0.00 -0.02 0.03 0.01 -0.01 -0.10 0.03 -0.01 -0.11 -0.05 0.01 0.15 0.09 0.01 0.10 -0.01 0.15 0.05 -0.03 -0.02 -0.09 -0.02 0.13 0.00 0.06 0.05 -0.12 -0.07 -0.03 -0.02 0.04 0.12 0.03 -0.07 -0.11 0.06 -0.06 -0.15 0.06 -0.15 0.11 0.04 0.06 -0.05 -0.30 0.07 -0.04 -0.27 0.07 -0.03 -0.41 0.11 -0.02 -0.43 -0.06 0.02 0.18 0.02 -0.01 -0.00 0.03 0.01 -0.01 -0.07 0.04 -0.02 0.13 0.02 0.01 -0.03 -0.10 -0.10 -0.11 -0.03 0.02 -0.06 0.12 -0.01 -0.02 -0.09 0.04 0.01 -0.01 -0.01 -0.12 -0.01 0.07 -0.11 0.08 -0.03 0.06 0.05 0.02 -0.10 -0.00 0.17 -0.04 -0.11 0.05 0.01 -0.13 -0.01 0.05 0.05 -0.03 0.01 -0.00 0.01 -0.02 0.06 0.02 0.07 -0.03 -0.06 0.03 0.03 -0.08 0.05 0.04 0.13 -0.18 -0.02 -0.01 0.08 0.05 0.05 0.08 0.05 0.03 0.06 -0.13 -0.12 -0.05 -0.11 -0.07 0.19 0.09 -0.04 0.06 -0.21 -0.07 0.10 0.17 -0.09 0.09 0.22 -0.09 0.21 -0.15 -0.06 0.10 0.04 -0.22 0.07 0.05 -0.20 0.09 -0.05 -0.30 0.05 -0.05 -0.33 0.05 0.04 0.13 0.03 0.03 -0.01 -0.04 0.04 -0.00 -0.04 -0.15 0.01 -0.09 -0.02 -0.01 0.06 0.07 0.03 0.08 -0.04 0.06 0.03 -0.00 0.10 0.03 0.07 -0.03 -0.02 -0.00 -0.00 -0.15 0.07 -0.07 -0.10 0.01 -0.02 0.14 -0.15 -0.03 0.08 0.03 0.01 0.07 -0.09 0.12 0.14 -0.16 -0.03 -0.07 0.25 -0.04 -0.01 0.03 -0.01 0.02 -0.06 0.01 -0.04 0.04 -0.01 -0.01 -0.04 0.01 -0.08 -0.04 -0.02 0.19 -0.06 0.11 -0.07 0.07 -0.00 -0.10 -0.12 -0.16 -0.07 0.15 0.02 0.09 0.08 -0.03 0.17 -0.16 -0.22 0.10 -0.21 -0.19 -0.05 0.45 -0.05 0.02 0.25 -0.01 0.08 0.13 0.02 -0.05 -0.04 0.01 -0.04 -0.07 0.01 0.00 0.05 0.02 0.03 0.03 0.02 -0.08 -0.05 -0.01 -0.02 -0.03 0.03 0.02 -0.02 -0.02 -0.03 -0.03 -0.05 0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 0.01 -0.01 0.09 0.14 0.22 0.01 0.00 -0.00 -0.01 0.00 0.00 -0.04 -0.11 -0.21 -0.00 0.02 -0.12 -0.04 0.16 -0.02 0.01 0.01 -0.00 0.05 0.08 0.26 -0.07 0.05 -0.05 0.05 -0.14 0.01 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.02 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 -0.03 -0.16 0.09 -0.45 -0.15 -0.08 -0.45 0.00 0.12 0.07 0.15 -0.37 0.13 0.08 -0.09 0.16 -0.01 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.02 -0.05 0.01 0.05 -0.01 -0.01 -0.03 -0.12 0.07 -0.07 -0.01 -0.02 0.12 0.08 0.02 0.04 -0.10 0.08 -0.02 0.16 -0.14 0.03 0.08 -0.00 -0.00 -0.06 -0.04 -0.03 -0.05 0.15 -0.03 0.12 -0.01 -0.01 0.27 -0.08 0.13 0.07 0.02 -0.13 -0.07 -0.08 -0.02 0.01 0.04 0.06 -0.10 0.01 -0.01 0.08 -0.01 0.04 -0.10 0.02 -0.06 0.10 -0.02 -0.01 -0.08 0.00 -0.13 -0.07 -0.02 0.13 -0.17 0.10 -0.04 0.04 -0.02 -0.06 -0.17 -0.19 -0.04 0.06 -0.04 0.15 0.09 -0.02 0.18 0.35 0.07 0.18 -0.07 0.22 0.11 -0.14 -0.06 0.03 0.12 -0.09 0.13 -0.24 -0.07 -0.07 -0.04 -0.01 -0.07 -0.11 -0.01 0.05 0.10 0.01 0.06 0.05 0.01 -0.11 -0.11 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.02 -0.03 0.02 -0.02 0.03 0.01 0.01 -0.02 -0.01 0.01 -0.00 0.01 -0.01 -0.02 0.03 -0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.03 0.14 -0.02 0.01 -0.00 -0.01 0.02 0.00 -0.00 0.00 -0.01 0.00 -0.31 0.07 -0.08 0.11 0.28 -0.00 -0.11 -0.31 0.01 0.35 -0.09 0.09 0.03 -0.14 0.01 -0.00 -0.03 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 0.02 -0.01 -0.01 0.03 0.01 -0.00 0.03 -0.00 0.01 0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.26 0.18 -0.06 -0.11 0.26 -0.04 0.09 -0.30 0.07 0.30 -0.18 0.10 -0.19 0.21 -0.06 0.01 -0.00 -0.00 0.04 -0.01 -0.01 0.05 -0.09 0.00 -0.10 -0.03 0.05 -0.16 0.04 0.06 0.22 0.01 0.03 0.03 0.03 -0.02 0.08 -0.00 -0.21 0.04 0.08 0.07 -0.08 -0.02 0.05 -0.05 0.02 -0.00 -0.04 0.09 -0.04 -0.12 -0.08 -0.03 -0.09 -0.03 0.02 -0.05 -0.01 0.03 -0.01 0.02 0.00 0.02 -0.14 0.01 -0.04 0.08 -0.03 0.03 -0.14 0.02 -0.01 0.09 -0.01 0.13 0.08 0.01 0.45 0.08 0.16 -0.04 0.11 0.04 -0.07 -0.05 -0.10 -0.04 0.30 0.16 -0.09 -0.08 -0.34 0.02 0.12 0.04 0.03 -0.05 0.08 0.02 0.08 -0.04 0.01 0.13 -0.04 0.08 -0.09 -0.02 0.07 -0.03 0.06 0.09 0.09 0.05 -0.14 -0.15 0.02 -0.09 -0.03 0.03 0.09 0.14 0.04 0.01 0.01 -0.01 0.03 -0.01 -0.01 0.08 0.01 -0.03 -0.03 -0.01 -0.01 0.01 0.01 -0.09 0.05 -0.02 0.01 0.03 -0.03 -0.02 -0.02 0.03 0.07 0.00 -0.02 -0.01 -0.06 -0.02 -0.00 -0.02 -0.03 0.04 -0.03 0.02 0.02 -0.01 -0.00 0.02 -0.05 0.00 0.04 -0.05 0.00 0.00 -0.02 0.02 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.02 0.02 -0.00 0.01 0.02 0.01 0.00 -0.01 -0.02 -0.03 -0.03 -0.06 -0.03 -0.05 -0.04 -0.08 -0.08 -0.04 0.07 0.07 -0.26 0.20 0.86 -0.07 0.01 0.06 -0.04 -0.01 -0.01 -0.01 0.10 -0.01 0.01 0.04 -0.00 0.04 -0.03 0.01 0.04 -0.01 -0.13 0.03 -0.00 -0.07 -0.00 -0.02 -0.07 0.01 -0.00 -0.03 0.02 0.01 -0.11 0.01 0.01 -0.00 0.01 -0.00 -0.00 0.05 0.01 -0.02 -0.00 -0.00 -0.02 -0.00 0.01 -0.02 0.01 -0.01 0.01 0.02 -0.02 -0.02 -0.02 0.01 0.05 -0.00 -0.01 -0.01 -0.03 -0.01 -0.01 -0.01 -0.02 0.03 -0.01 0.00 0.02 0.03 -0.00 -0.10 -0.03 0.01 0.03 -0.03 0.00 -0.00 -0.01 0.01 -0.00 -0.02 0.01 0.08 -0.01 0.00 0.08 0.03 -0.01 -0.15 0.04 -0.02 -0.14 -0.02 0.00 0.09 -0.05 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.03 -0.04 -0.01 0.01 0.01 0.01 0.00 -0.05 -0.04 -0.00 0.05 -0.03 -0.00 -0.01 -0.01 0.06 -0.00 0.01 0.01 0.00 0.02 -0.01 0.01 -0.12 0.04 0.51 -0.11 0.03 0.48 -0.02 0.01 0.11 -0.01 0.01 0.09 -0.13 0.05 0.58 -0.02 -0.02 0.01 -0.03 0.01 0.01 -0.12 -0.03 0.03 0.00 -0.00 0.05 0.01 -0.01 -0.03 0.01 0.04 -0.03 -0.03 0.06 0.08 0.05 -0.02 -0.08 0.00 0.02 0.01 0.08 0.03 0.04 0.01 0.04 -0.11 0.02 -0.01 -0.05 -0.01 -0.01 -0.03 0.06 -0.02 -0.09 0.07 -0.01 0.03 0.02 -0.03 0.01 -0.00 -0.02 0.03 -0.02 0.01 0.01 0.01 -0.02 -0.04 -0.01 0.01 -0.05 0.01 0.01 0.03 0.11 0.01 0.01 0.01 -0.04 -0.01 -0.00 0.05 0.07 0.01 0.00 0.02 -0.24 0.13 0.79 0.08 -0.00 -0.17 0.06 0.01 0.04 0.02 -0.16 0.00 -0.03 -0.01 -0.02 -0.05 0.03 -0.03 -0.01 0.01 0.13 -0.03 0.02 0.18 -0.03 -0.02 0.03 -0.04 -0.00 0.07 -0.03 0.03 0.19 0.02 0.01 0.00 0.02 -0.00 -0.00 0.09 0.01 -0.07 -0.00 -0.01 -0.05 -0.00 0.01 -0.02 0.02 0.00 -0.00 0.14 0.02 0.27 -0.05 0.04 0.14 -0.01 -0.02 -0.01 0.02 0.03 0.19 -0.10 -0.11 -0.23 -0.06 -0.04 -0.08 0.00 0.00 -0.00 -0.12 -0.03 -0.16 0.00 0.04 0.14 -0.01 0.04 0.03 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.14 -0.01 -0.08 -0.07 -0.05 -0.05 -0.03 -0.05 -0.04 -0.03 0.02 0.06 0.10 -0.04 -0.33 -0.29 -0.15 -0.50 -0.03 0.02 0.05 0.04 -0.16 -0.05 -0.10 0.27 -0.10 -0.02 -0.03 -0.10 0.00 -0.00 -0.02 0.01 -0.01 -0.06 0.01 -0.00 -0.04 0.02 -0.00 -0.06 0.01 -0.00 -0.07 -0.02 -0.02 0.01 -0.03 0.00 0.01 -0.06 -0.01 0.02 0.00 -0.06 -0.06 0.01 0.04 -0.03 0.13 0.05 -0.05 -0.06 0.05 -0.02 0.00 0.11 0.25 0.01 -0.03 -0.04 0.06 0.02 -0.04 0.07 0.08 -0.02 -0.01 0.02 -0.02 -0.01 -0.03 -0.10 0.09 -0.03 0.00 -0.03 -0.08 -0.00 0.01 0.01 -0.01 0.00 -0.06 0.05 -0.05 0.03 0.04 0.00 -0.08 0.01 -0.04 0.03 -0.01 0.03 0.04 0.07 0.04 -0.17 -0.16 -0.16 -0.31 -0.22 -0.14 -0.11 0.01 -0.10 0.15 0.28 0.04 -0.03 -0.24 0.17 0.09 0.13 -0.00 -0.04 0.11 -0.01 -0.02 0.02 0.00 -0.05 0.01 -0.04 0.08 0.01 0.03 -0.04 -0.02 0.03 0.02 -0.08 -0.03 -0.11 -0.28 -0.01 -0.05 -0.32 0.10 0.02 -0.29 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 0.03 -0.00 -0.05 0.04 0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.04 0.09 0.01 -0.01 -0.01 0.02 0.01 -0.01 0.03 0.02 -0.01 -0.01 0.01 -0.01 -0.05 0.01 0.19 0.03 -0.01 -0.00 -0.02 -0.04 0.01 -0.00 0.01 -0.00 0.02 -0.03 -0.08 0.00 0.00 -0.08 0.00 -0.02 -0.00 -0.02 0.01 -0.01 0.04 0.00 -0.12 0.00 -0.05 -0.05 -0.05 -0.09 -0.06 -0.04 -0.04 -0.00 -0.03 0.05 0.09 0.04 -0.00 -0.09 0.05 0.03 0.04 -0.01 -0.03 0.05 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.04 -0.00 -0.00 -0.01 0.06 -0.02 0.02 0.05 -0.14 0.02 0.51 -0.14 0.03 0.49 -0.10 0.05 0.54 0.04 0.04 -0.02 0.03 0.00 -0.01 -0.16 -0.04 0.06 0.02 -0.03 -0.02 0.03 0.01 -0.02 0.04 0.05 -0.05 -0.05 -0.05 0.02 0.02 0.06 0.12 0.00 0.01 -0.02 -0.16 -0.03 0.06 -0.20 -0.08 0.09 0.13 -0.09 -0.04 -0.02 -0.01 0.02 -0.13 0.12 0.02 0.25 0.27 -0.16 0.04 -0.19 0.03 0.01 -0.04 -0.00 -0.03 0.02 -0.01 0.00 -0.05 0.00 -0.04 0.02 -0.01 0.03 0.02 -0.01 0.06 -0.13 -0.10 -0.06 -0.23 -0.13 -0.07 0.02 0.12 -0.04 0.04 0.16 0.04 -0.01 -0.08 -0.01 -0.11 0.15 0.29 0.29 -0.08 0.07 -0.08 -0.01 0.08 -0.09 -0.00 0.17 -0.35 0.02 0.01 -0.02 0.02 -0.00 0.02 -0.02 -0.07 -0.05 0.05 -0.08 -0.02 0.03 0.01 0.03 0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.01 0.01 0.00 -0.02 -0.02 -0.00 -0.02 0.00 -0.01 0.05 0.02 0.10 -0.02 -0.02 -0.01 0.00 0.02 0.01 -0.00 -0.00 0.01 -0.01 -0.02 -0.02 -0.04 -0.02 -0.11 0.00 -0.00 -0.00 0.01 0.01 0.05 -0.03 -0.02 -0.09 -0.00 0.01 -0.00 -0.00 0.02 -0.00 0.01 -0.01 0.00 0.00 0.03 -0.00 0.02 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.02 0.02 0.00 0.01 0.01 0.04 0.05 0.01 -0.00 0.01 -0.02 -0.01 0.01 0.23 0.13 0.68 0.20 0.13 0.60 -0.01 0.02 0.00 0.00 0.01 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.03 0.03 -0.00 0.03 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 0.01 0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -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 0.02 -0.01 -0.08 -0.02 0.01 0.08 0.01 -0.01 -0.06 -0.02 0.01 0.06 0.00 0.00 0.00 -0.00 0.01 0.01 0.01 0.02 0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.02 0.00 0.02 0.06 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 -0.12 0.04 0.53 0.11 -0.03 -0.53 -0.10 0.03 0.43 0.08 -0.04 -0.43 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.00 -0.01 -0.03 0.07 -0.02 0.29 -0.01 0.10 -0.12 -0.00 0.06 0.04 -0.00 0.02 0.02 0.06 -0.05 -0.03 -0.08 -0.04 0.00 -0.01 0.00 0.01 -0.03 -0.01 -0.01 0.00 -0.02 0.05 0.02 -0.01 -0.01 0.00 0.02 -0.03 -0.01 -0.01 -0.01 0.02 -0.00 -0.01 -0.09 0.02 -0.13 0.11 -0.05 -0.00 -0.18 0.03 -0.20 0.07 -0.06 0.08 0.04 0.03 -0.08 0.14 0.12 0.09 0.19 0.11 0.09 -0.05 -0.15 0.05 -0.19 -0.30 0.37 0.08 0.09 0.02 0.02 0.12 0.04 0.02 0.16 -0.01 0.02 -0.00 -0.01 0.02 -0.00 -0.01 0.02 -0.00 0.03 -0.06 -0.04 -0.17 0.13 0.08 -0.13 -0.20 -0.12 -0.34 -0.14 -0.01 0.11 -0.01 -0.03 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.15 -0.08 -0.01 -0.05 0.01 -0.06 0.08 -0.03 0.06 -0.07 0.15 -0.08 0.05 0.05 0.07 0.03 -0.01 0.01 -0.17 -0.03 0.00 0.04 -0.01 -0.06 0.06 -0.01 -0.01 -0.10 0.01 -0.01 0.01 0.01 0.06 0.03 -0.02 0.00 0.01 -0.02 0.04 -0.08 0.01 0.01 -0.01 0.01 0.01 -0.02 0.01 -0.01 -0.01 -0.00 0.02 -0.00 0.00 -0.01 0.00 -0.01 0.05 0.24 0.25 -0.01 0.31 0.11 0.02 -0.38 -0.54 -0.00 0.02 -0.26 -0.09 0.02 -0.07 0.04 -0.08 0.07 -0.08 0.15 0.11 0.03 -0.11 0.01 0.03 -0.10 0.01 0.03 -0.07 0.01 0.02 -0.02 -0.03 0.03 -0.02 -0.02 -0.03 -0.01 0.01 0.03 0.03 0.02 -0.03 0.03 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.01 0.01 -0.02 -0.02 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.02 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.02 0.00 0.08 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.00 -0.10 0.02 -0.01 -0.11 0.00 0.01 0.01 -0.00 -0.00 0.01 -0.02 0.01 0.09 0.02 -0.00 0.00 -0.02 0.01 -0.00 -0.01 -0.03 -0.03 -0.01 0.04 0.03 0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.13 0.04 0.54 -0.13 0.04 0.56 0.02 0.01 -0.04 0.01 -0.01 -0.04 0.13 -0.05 -0.54 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.03 -0.03 0.03 0.05 -0.16 0.05 -0.09 0.22 -0.08 -0.12 0.05 -0.01 0.06 -0.04 -0.01 0.18 0.06 0.04 -0.09 -0.02 -0.05 0.03 -0.04 0.00 0.04 -0.08 0.00 0.02 0.07 0.01 -0.00 0.04 0.03 -0.05 -0.01 0.03 -0.02 -0.01 -0.04 -0.01 0.07 -0.01 0.05 -0.05 -0.01 0.02 -0.03 -0.02 -0.02 -0.07 0.00 0.02 0.01 0.00 -0.03 0.02 0.01 -0.12 0.14 0.02 0.18 0.01 0.09 0.15 0.24 0.19 0.08 -0.43 -0.36 -0.15 0.14 -0.10 -0.04 0.04 -0.15 0.18 -0.05 0.23 -0.03 0.01 0.01 -0.05 0.04 -0.00 -0.07 0.14 -0.01 0.03 -0.03 0.12 -0.00 -0.02 0.12 -0.11 -0.08 -0.01 0.04 0.06 0.01 -0.06 0.09 -0.13 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 0.01 -0.02 0.01 0.02 -0.01 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 -0.00 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.04 0.01 0.10 -0.00 -0.01 -0.00 0.01 0.00 0.02 -0.04 -0.02 -0.11 0.00 -0.00 0.01 -0.01 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 -0.00 -0.03 -0.02 -0.04 -0.02 -0.02 -0.03 -0.02 -0.01 -0.01 0.06 0.06 0.01 -0.02 0.01 -0.20 -0.12 -0.59 0.21 0.16 0.69 0.02 -0.05 -0.01 -0.02 0.04 -0.02 0.00 -0.02 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.01 -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 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -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 0.08 0.02 -0.00 -0.07 0.02 -0.01 -0.11 -0.02 0.01 0.08 -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 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.11 -0.03 -0.46 -0.09 0.03 0.38 -0.13 0.05 0.59 0.10 -0.03 -0.46 0.01 -0.01 -0.08 0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.11 0.05 0.02 -0.00 0.03 -0.01 -0.00 -0.08 0.01 0.04 0.09 0.03 0.01 -0.04 0.00 -0.03 -0.00 0.01 0.04 -0.09 -0.02 0.07 -0.06 -0.01 0.01 -0.13 0.02 0.03 0.10 -0.03 -0.02 -0.03 -0.01 -0.12 -0.03 0.05 0.03 -0.00 -0.01 0.05 0.10 -0.04 -0.04 0.03 -0.01 0.00 -0.03 0.00 0.00 0.04 -0.00 0.02 -0.01 0.01 0.04 0.02 0.00 0.11 0.24 0.11 -0.08 0.07 -0.02 -0.03 -0.26 -0.30 -0.02 0.12 -0.04 -0.00 -0.08 0.01 0.07 0.11 -0.06 0.25 -0.22 -0.03 -0.09 -0.19 0.13 -0.12 -0.21 0.03 -0.29 0.51 -0.02 -0.05 0.02 -0.01 0.02 -0.03 0.01 0.03 0.05 -0.01 0.01 -0.03 -0.01 0.06 -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 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -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 0.04 0.02 -0.01 -0.07 0.02 -0.01 -0.09 -0.02 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 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.04 -0.01 -0.18 0.07 -0.02 -0.28 -0.09 0.04 0.43 -0.13 0.05 0.58 0.12 -0.05 -0.54 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.02 -0.00 -0.00 0.01 -0.00 -0.01 -0.03 0.00 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.02 -0.02 -0.01 0.02 -0.01 0.01 0.02 -0.01 -0.00 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 0.01 0.01 -0.00 -0.00 0.02 0.02 -0.01 0.31 -0.19 0.08 -0.03 0.38 -0.03 -0.00 0.08 -0.00 0.05 -0.04 0.02 -0.29 -0.19 -0.05 0.01 -0.01 -0.00 -0.04 0.01 -0.02 -0.03 -0.07 -0.06 -0.01 0.09 0.06 0.01 0.01 0.01 0.02 0.02 -0.02 0.06 -0.05 -0.00 -0.03 -0.08 0.05 -0.04 -0.09 0.01 -0.10 0.16 -0.00 0.29 -0.27 0.09 -0.12 0.39 -0.06 -0.02 0.06 -0.02 0.03 -0.05 0.00 -0.30 -0.21 -0.04 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.02 -0.04 0.04 0.00 0.01 -0.01 -0.01 -0.05 0.00 0.00 0.16 -0.00 0.02 -0.02 -0.01 -0.01 0.01 0.02 -0.00 -0.09 -0.04 -0.01 -0.05 0.01 0.10 -0.01 -0.03 -0.02 0.02 0.01 -0.03 -0.03 -0.01 0.05 0.00 -0.02 0.02 0.03 -0.01 -0.11 -0.01 0.05 0.00 -0.02 0.00 -0.01 0.02 -0.00 -0.01 0.07 -0.01 0.04 -0.03 0.01 0.01 0.00 0.00 0.12 0.35 0.12 0.00 0.06 0.01 0.04 -0.12 -0.19 0.01 -0.04 -0.17 -0.02 -0.06 0.01 -0.06 0.01 0.01 0.01 0.04 -0.01 0.07 0.35 -0.18 0.09 0.41 -0.06 0.28 -0.47 -0.00 -0.02 -0.06 -0.00 -0.05 0.02 -0.02 -0.05 0.07 -0.01 0.02 -0.08 0.01 0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.03 -0.00 -0.00 0.00 -0.00 0.02 0.01 0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.02 0.02 0.01 -0.02 0.01 -0.01 -0.01 0.03 0.01 -0.04 0.04 0.00 0.01 -0.03 0.00 -0.01 -0.00 -0.00 -0.02 0.01 0.00 -0.01 -0.01 0.01 0.04 -0.01 -0.02 -0.00 -0.08 0.01 -0.08 0.01 -0.02 -0.08 0.14 -0.03 0.11 -0.13 0.03 0.11 0.08 0.02 0.02 -0.02 0.01 0.05 -0.01 0.02 0.03 0.08 0.08 0.01 -0.09 -0.05 0.01 -0.01 0.01 0.04 -0.02 -0.01 -0.05 0.02 0.02 -0.03 -0.07 0.07 0.00 -0.18 0.03 -0.07 0.13 0.03 -0.12 -0.31 -0.01 -0.43 -0.01 -0.10 -0.48 0.13 -0.11 -0.04 -0.45 0.03 0.11 0.11 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 0.02 0.12 -0.00 -0.00 -0.02 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.02 -0.00 0.00 -0.01 -0.05 -0.03 -0.14 0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.05 0.02 0.01 0.06 -0.23 0.59 0.13 0.35 -0.49 0.19 0.13 0.06 0.34 0.01 0.02 0.00 0.03 0.00 0.01 0.03 -0.01 0.01 0.00 0.03 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.01 0.02 -0.00 -0.00 0.12 -0.15 0.03 -0.00 0.01 -0.01 -0.02 -0.05 -0.00 0.01 0.18 -0.05 -0.03 0.04 -0.01 -0.02 0.01 0.05 -0.06 -0.05 -0.04 -0.04 0.05 -0.00 0.00 0.19 -0.04 0.05 -0.14 0.02 -0.03 -0.03 -0.01 -0.15 0.03 0.04 -0.03 -0.00 0.01 0.09 -0.03 -0.02 -0.01 0.02 -0.00 0.03 0.00 0.01 0.03 -0.01 0.01 -0.02 0.03 -0.01 -0.04 -0.04 -0.01 0.22 0.37 0.13 0.10 0.07 0.07 0.12 0.08 -0.02 0.04 -0.23 -0.30 -0.04 -0.07 0.02 0.14 -0.13 -0.03 -0.12 0.07 0.02 -0.02 -0.25 0.11 -0.06 -0.24 0.02 -0.16 0.25 -0.01 0.03 0.09 -0.00 0.20 0.01 0.04 0.21 0.00 0.04 0.04 0.14 -0.00 -0.02 -0.08 0.00 0.02 0.02 -0.01 -0.03 0.01 0.01 0.06 -0.08 0.02 -0.01 0.02 -0.01 -0.01 -0.05 0.00 0.03 0.10 -0.02 0.02 -0.02 -0.01 -0.01 0.02 0.04 -0.06 -0.03 -0.04 -0.06 0.14 -0.01 -0.30 -0.20 0.14 -0.04 0.19 -0.02 -0.03 -0.03 -0.01 0.32 -0.03 -0.10 -0.05 -0.06 0.03 0.06 -0.06 -0.01 -0.02 0.01 -0.00 0.02 0.02 0.00 0.02 0.02 0.00 -0.00 0.01 -0.00 -0.01 -0.03 -0.00 0.21 0.26 0.12 0.12 0.03 0.06 0.11 0.12 0.05 0.04 -0.23 -0.25 -0.02 -0.05 0.01 0.16 0.24 -0.13 -0.19 0.09 0.05 0.00 -0.24 0.07 0.00 -0.26 0.05 -0.01 0.01 0.01 -0.02 0.01 -0.01 0.14 0.02 0.03 0.13 0.03 0.02 0.01 0.04 -0.00 0.03 -0.09 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.05 -0.05 0.02 0.03 -0.01 0.02 0.00 0.01 0.00 -0.10 0.11 0.00 -0.00 0.00 -0.00 -0.01 -0.05 -0.05 0.09 -0.03 -0.00 -0.02 0.03 0.00 -0.03 0.01 0.01 -0.00 0.00 -0.00 0.00 0.05 -0.00 0.02 -0.00 -0.01 -0.00 -0.01 0.00 0.02 -0.01 -0.00 0.08 0.02 0.02 -0.05 -0.07 -0.00 -0.00 -0.07 0.01 0.04 -0.01 0.01 -0.04 0.06 -0.01 -0.24 0.05 -0.08 -0.20 -0.08 -0.16 -0.14 -0.25 -0.18 -0.05 0.29 0.21 0.03 0.04 -0.01 -0.03 -0.00 0.02 -0.02 0.01 0.01 -0.00 -0.06 0.02 -0.01 -0.06 0.01 -0.02 0.03 -0.00 0.19 0.22 0.03 -0.37 -0.10 -0.07 -0.13 -0.09 -0.02 0.12 0.14 0.02 -0.25 0.40 -0.09 0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 -0.02 -0.01 0.01 -0.02 0.02 -0.02 0.04 0.00 -0.09 0.09 0.16 0.01 0.01 -0.00 0.04 -0.01 -0.07 0.07 -0.01 -0.11 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.01 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.06 -0.02 -0.01 0.04 0.05 0.00 -0.01 0.05 -0.01 -0.03 0.00 -0.01 0.03 -0.04 0.01 -0.24 -0.09 0.03 -0.13 -0.44 -0.36 -0.17 -0.07 0.10 -0.03 0.05 0.28 -0.01 0.04 -0.02 -0.04 -0.03 0.03 -0.04 0.02 0.01 -0.00 -0.03 0.01 -0.00 -0.03 0.00 -0.01 0.02 -0.00 -0.16 -0.19 -0.02 0.31 0.08 0.08 0.05 0.06 0.01 -0.11 -0.13 -0.01 0.21 -0.33 0.07 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.03 -0.04 -0.03 0.04 -0.02 0.01 -0.07 0.02 0.08 -0.00 0.17 0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.05 0.02 -0.14 0.01 -0.01 0.00 0.02 -0.01 -0.00 0.00 -0.01 0.00 -0.03 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.05 0.02 0.01 -0.04 -0.04 -0.00 0.02 -0.03 0.01 0.04 -0.00 0.01 -0.04 0.03 -0.01 0.22 -0.06 0.22 0.15 -0.40 -0.18 0.02 0.26 0.34 0.03 -0.35 0.00 -0.01 -0.11 0.02 0.04 -0.00 -0.02 -0.03 0.02 0.01 -0.00 0.03 -0.01 0.01 0.03 -0.00 0.01 -0.01 0.00 0.14 0.19 0.02 -0.23 -0.06 -0.05 0.03 -0.03 0.01 0.12 0.14 0.01 -0.20 0.29 -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 -0.01 -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 -0.01 -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 0.01 0.00 0.00 0.04 0.01 0.01 -0.02 -0.05 -0.00 -0.03 0.05 -0.01 -0.03 -0.01 -0.01 -0.01 0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.01 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 -0.00 -0.07 -0.14 -0.01 0.27 0.02 0.06 0.44 0.04 0.09 -0.25 -0.49 -0.02 -0.32 0.52 -0.11 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.03 0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.03 0.01 -0.01 -0.01 -0.01 -0.00 0.01 0.00 0.02 0.03 0.01 -0.01 0.01 -0.07 0.01 0.10 -0.03 -0.03 0.01 0.01 0.00 -0.06 0.08 0.00 -0.09 -0.02 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 -0.05 -0.01 -0.06 0.00 -0.02 -0.04 -0.05 -0.03 -0.00 0.05 0.02 0.01 0.02 -0.00 0.75 0.14 -0.28 -0.42 0.28 0.07 0.02 0.06 -0.04 0.03 0.07 -0.00 0.05 -0.10 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.03 -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 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 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 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.06 -0.00 -0.04 -0.00 -0.01 0.05 0.01 0.01 0.01 0.04 -0.00 0.01 0.01 0.00 -0.04 -0.01 -0.02 -0.01 0.01 -0.00 -0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.06 -0.07 0.01 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 -0.26 -0.49 -0.02 -0.45 -0.03 -0.10 0.54 0.04 0.12 0.17 0.35 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.02 -0.00 0.01 -0.02 0.01 -0.01 0.04 -0.01 0.01 -0.02 -0.01 -0.01 0.05 0.04 -0.02 0.07 0.05 0.00 0.00 -0.00 0.01 -0.03 -0.16 0.05 -0.01 0.03 -0.00 0.01 -0.01 -0.00 -0.09 -0.06 -0.01 0.06 -0.12 0.00 0.01 0.08 -0.02 0.02 0.07 -0.02 -0.00 -0.00 -0.00 -0.03 -0.01 -0.01 0.00 0.03 -0.00 0.04 -0.00 0.01 -0.00 -0.01 -0.00 -0.11 -0.05 -0.07 -0.01 0.04 0.02 -0.00 -0.03 -0.03 -0.00 0.02 -0.01 0.01 -0.05 0.01 -0.14 -0.05 0.07 -0.56 0.64 0.04 -0.05 0.00 0.07 -0.08 -0.02 -0.02 -0.10 0.22 -0.01 0.06 0.13 0.01 0.10 -0.00 0.02 0.05 0.03 0.01 0.09 0.10 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 0.04 -0.02 0.01 -0.11 0.00 -0.04 0.06 0.03 0.01 -0.00 0.02 -0.01 -0.16 -0.12 0.01 -0.00 0.00 -0.03 -0.02 -0.11 0.03 -0.00 0.02 -0.00 -0.00 0.01 0.00 0.22 0.16 0.04 0.04 -0.08 0.00 0.02 0.06 -0.02 0.01 0.05 -0.01 0.01 0.00 0.00 0.07 0.02 0.02 -0.01 -0.07 0.00 -0.10 0.00 -0.02 0.01 0.02 0.00 0.30 0.23 0.19 0.05 -0.07 -0.04 0.02 0.06 0.05 0.00 -0.03 0.02 -0.05 0.08 -0.01 -0.08 -0.01 0.02 -0.29 0.37 0.01 -0.03 0.01 0.04 -0.05 -0.01 -0.01 -0.07 0.14 -0.01 -0.14 -0.32 -0.01 -0.25 0.01 -0.06 -0.16 -0.09 -0.03 -0.24 -0.25 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 0.05 -0.05 0.03 0.03 0.11 -0.01 0.03 0.02 0.01 -0.04 0.00 0.01 -0.11 -0.10 -0.00 -0.01 -0.00 -0.01 0.00 -0.02 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.18 0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.00 0.01 -0.00 -0.02 0.04 -0.01 -0.09 0.02 -0.02 -0.07 0.03 -0.02 0.05 0.06 0.01 0.03 -0.04 0.01 0.22 -0.03 0.09 0.03 -0.00 0.01 0.02 0.04 0.04 -0.00 -0.01 0.01 0.44 0.65 -0.01 0.07 0.03 -0.04 0.02 0.01 -0.01 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.00 0.05 0.20 -0.01 -0.17 0.02 -0.04 0.34 0.06 0.07 -0.01 -0.05 0.00 -0.02 0.05 -0.01 -0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.17 0.04 0.05 0.02 -0.01 0.01 -0.01 0.00 -0.00 0.03 -0.04 -0.01 0.32 -0.13 -0.07 -0.02 -0.02 0.00 0.01 -0.01 -0.02 0.01 0.18 -0.04 -0.06 0.14 -0.01 0.13 0.00 -0.05 0.02 -0.03 0.01 -0.03 -0.07 0.03 -0.14 -0.02 0.05 0.01 -0.06 0.01 -0.00 0.01 -0.00 -0.02 0.01 -0.00 -0.02 0.00 -0.00 0.01 0.02 -0.00 0.01 -0.01 0.00 -0.12 0.38 0.05 0.03 0.00 -0.01 0.00 0.01 0.02 -0.02 0.05 0.08 0.12 0.18 0.00 -0.56 -0.19 0.25 -0.20 0.02 0.06 0.04 -0.05 -0.03 0.05 -0.04 0.02 0.07 -0.14 0.01 0.02 0.06 -0.00 -0.08 0.00 -0.02 0.07 0.01 0.01 -0.02 -0.04 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.08 0.01 0.03 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.05 -0.06 -0.05 0.19 0.25 -0.13 -0.01 0.01 0.03 0.04 0.01 -0.01 -0.25 -0.02 0.09 0.15 -0.15 -0.02 -0.12 -0.10 0.07 0.00 -0.01 -0.00 0.04 0.26 -0.07 0.08 -0.20 0.02 0.06 -0.01 -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 0.00 -0.00 0.00 0.36 0.34 0.27 -0.06 -0.00 -0.06 -0.07 -0.03 0.05 -0.01 0.10 0.12 0.03 0.04 0.01 -0.24 -0.15 0.09 -0.10 -0.03 0.05 -0.09 -0.12 0.18 -0.16 -0.16 -0.03 -0.08 0.14 -0.01 0.01 0.02 -0.00 -0.01 0.00 -0.00 0.02 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.02 0.00 -0.10 -0.13 -0.06 -0.05 -0.03 0.03 0.01 0.02 0.04 0.06 0.06 -0.03 0.04 -0.01 -0.01 -0.02 0.01 0.00 0.01 0.01 -0.01 -0.04 0.00 -0.01 -0.00 -0.03 0.01 -0.00 0.03 -0.01 -0.01 0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.33 0.70 0.42 -0.10 -0.10 -0.16 -0.18 -0.03 0.13 0.01 0.06 0.22 -0.01 -0.04 0.01 0.08 0.03 -0.05 0.05 -0.01 -0.01 0.02 0.02 -0.03 0.03 0.03 0.00 0.01 -0.01 0.00 -0.01 -0.02 -0.00 0.10 -0.00 0.02 -0.01 0.01 -0.00 0.05 0.07 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.02 -0.04 0.02 -0.01 -0.08 -0.08 -0.01 0.01 -0.05 -0.01 -0.03 0.01 0.01 0.10 0.09 -0.00 0.00 0.02 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 0.19 -0.12 0.06 0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.09 0.16 0.00 -0.12 -0.00 -0.03 -0.16 -0.03 -0.03 0.05 0.17 -0.00 0.07 -0.14 0.03 -0.45 0.39 -0.09 0.01 -0.08 -0.04 -0.03 -0.01 -0.02 0.01 -0.04 0.02 -0.30 -0.35 -0.01 0.10 0.03 -0.02 0.03 -0.01 -0.01 -0.00 0.01 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.02 -0.06 0.00 -0.11 0.00 -0.02 0.09 -0.02 0.02 -0.20 -0.29 -0.02 -0.09 0.12 -0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.02 0.02 0.00 -0.01 0.03 0.00 0.02 -0.00 -0.01 -0.04 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 0.00 -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 0.05 0.07 0.01 -0.11 -0.02 -0.02 -0.01 -0.01 -0.00 0.02 0.00 0.00 0.06 -0.08 0.02 0.20 -0.18 0.04 -0.01 0.03 0.01 0.01 -0.00 0.00 -0.00 0.02 -0.02 -0.00 -0.02 0.01 -0.05 -0.02 0.01 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.24 -0.51 -0.02 0.51 0.02 0.12 -0.24 -0.02 -0.05 0.18 0.30 0.01 -0.16 0.27 -0.06 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.02 -0.03 0.01 -0.01 0.00 -0.03 -0.03 -0.00 -0.12 0.03 -0.02 0.02 0.00 -0.01 0.03 0.06 0.02 0.03 -0.00 0.03 0.03 0.01 -0.01 -0.02 0.00 0.01 0.03 -0.00 -0.01 0.04 -0.03 0.01 -0.01 -0.02 0.01 -0.02 0.01 0.01 -0.01 0.00 0.00 0.01 0.02 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.01 0.01 0.04 -0.00 -0.00 -0.01 0.00 0.69 -0.53 0.18 -0.14 0.03 -0.04 -0.10 -0.11 -0.05 0.04 -0.01 -0.10 -0.11 -0.13 0.00 -0.16 -0.06 0.04 -0.01 -0.01 0.01 0.02 -0.01 -0.04 0.04 0.00 0.02 0.01 -0.02 0.00 0.05 0.10 0.00 -0.13 -0.01 -0.03 0.07 0.00 0.02 -0.09 -0.14 -0.01 0.02 -0.05 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 0.01 0.01 -0.01 0.04 -0.01 0.00 0.01 -0.00 0.00 -0.10 -0.08 0.04 -0.03 -0.01 -0.03 -0.01 0.01 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 -0.01 -0.01 0.00 -0.04 0.05 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 0.48 0.12 0.10 0.23 0.50 -0.18 0.37 0.22 -0.04 -0.05 -0.00 -0.07 -0.04 0.02 -0.00 -0.01 0.00 0.10 -0.20 -0.17 0.20 -0.13 0.14 0.08 -0.09 -0.01 0.01 0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.03 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.00 -0.05 0.01 0.01 0.01 -0.00 0.01 -0.05 -0.04 -0.04 0.04 0.00 0.03 0.01 -0.01 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 0.00 0.01 -0.00 0.06 -0.10 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.06 -0.06 0.02 -0.05 0.28 0.05 0.02 0.11 0.29 -0.09 0.19 0.11 -0.03 -0.04 -0.00 0.10 0.05 -0.05 0.00 0.01 -0.00 -0.16 0.44 0.30 -0.36 0.32 -0.29 -0.19 0.21 0.03 0.01 0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.02 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.00 -0.01 -0.00 0.16 -0.04 -0.01 -0.01 -0.00 -0.01 0.01 0.01 0.17 -0.11 -0.03 -0.15 -0.03 0.06 0.07 -0.06 -0.01 -0.00 0.00 -0.00 0.00 0.09 -0.02 -0.06 -0.02 0.03 -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 0.00 -0.07 0.08 -0.02 0.09 -0.11 0.01 0.06 -0.00 -0.12 0.00 -0.02 0.00 0.02 0.03 0.00 -0.31 -0.18 0.15 0.08 -0.17 0.01 0.07 0.45 -0.08 0.05 0.44 -0.16 -0.31 0.31 0.05 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.04 0.03 0.00 -0.00 -0.00 -0.00 -0.07 0.03 0.01 -0.02 -0.04 0.00 -0.02 -0.00 -0.00 0.02 0.12 -0.03 0.05 -0.08 -0.00 0.01 0.06 -0.02 -0.04 0.05 -0.01 -0.08 -0.05 0.04 0.09 -0.08 -0.01 -0.01 -0.05 0.01 0.05 -0.01 0.01 -0.03 -0.05 -0.00 -0.07 -0.04 -0.01 0.07 0.04 0.01 -0.03 0.05 -0.01 0.04 0.02 0.03 0.25 -0.16 0.07 0.21 0.07 -0.18 -0.08 0.13 0.15 -0.10 -0.15 -0.00 -0.28 -0.01 0.09 -0.33 0.33 0.04 0.12 0.04 -0.15 0.19 0.09 0.02 -0.11 0.08 0.03 0.04 -0.06 0.01 0.11 -0.05 0.03 0.25 -0.02 0.06 -0.05 -0.20 0.00 0.17 -0.27 0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.00 -0.00 0.01 -0.02 0.01 -0.05 -0.03 -0.00 -0.01 -0.01 -0.00 -0.05 0.02 0.01 0.03 0.07 -0.01 -0.00 0.00 -0.01 0.01 0.09 -0.03 0.04 -0.05 -0.00 -0.00 0.04 -0.01 0.06 -0.09 0.02 -0.06 -0.04 0.03 0.08 -0.06 -0.01 -0.01 -0.05 0.01 -0.08 0.01 -0.02 0.05 0.07 0.01 0.11 0.06 0.02 -0.10 -0.05 -0.02 0.04 -0.08 0.02 -0.02 0.02 -0.00 0.05 0.02 0.03 -0.01 -0.01 -0.01 -0.01 -0.02 0.06 0.09 0.16 -0.00 -0.18 0.00 0.06 -0.25 0.26 0.03 0.14 0.04 -0.18 0.22 0.10 0.03 -0.14 0.13 0.04 -0.05 0.11 -0.02 -0.18 0.07 -0.05 -0.37 0.04 -0.08 0.06 0.29 -0.01 -0.26 0.41 -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 -0.02 -0.02 0.01 0.00 -0.01 0.00 0.01 0.01 -0.00 -0.02 -0.02 0.04 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.01 -0.00 -0.01 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 0.04 0.04 0.06 -0.10 -0.39 -0.15 0.54 0.29 -0.10 -0.11 0.54 -0.31 0.00 0.00 0.00 0.03 0.00 -0.01 0.03 -0.02 -0.00 -0.03 0.00 0.05 -0.07 -0.04 -0.01 0.04 -0.05 -0.03 -0.00 0.02 -0.00 -0.02 0.01 -0.01 -0.04 0.01 -0.01 0.01 0.03 -0.00 -0.03 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 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -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 -0.02 -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 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.00 -0.00 0.02 -0.02 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.21 -0.42 0.22 0.23 0.42 -0.12 0.23 0.14 0.65 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -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 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.01 -0.02 0.02 0.00 0.00 0.02 -0.00 -0.03 0.00 -0.03 0.03 -0.01 -0.01 -0.00 -0.01 0.00 0.03 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.01 -0.00 -0.02 0.00 0.01 0.01 0.03 -0.01 -0.01 0.00 -0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.00 0.07 -0.03 0.02 0.51 -0.06 0.21 0.12 -0.02 -0.27 -0.11 0.01 0.48 -0.01 -0.02 -0.00 -0.05 -0.03 0.01 0.00 -0.02 0.00 -0.20 -0.03 0.26 -0.31 -0.09 -0.06 0.24 -0.25 -0.02 -0.00 0.02 -0.00 -0.03 0.01 -0.01 -0.05 0.01 -0.01 0.00 0.03 -0.00 -0.04 0.05 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.04 0.01 -0.01 0.05 -0.06 -0.00 0.01 0.02 -0.00 -0.02 -0.00 -0.02 -0.07 -0.03 0.03 0.00 0.05 -0.01 -0.04 -0.02 0.02 0.00 -0.00 0.00 0.05 0.01 -0.02 -0.02 0.04 -0.00 -0.01 -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 0.08 -0.06 0.03 0.36 -0.08 0.14 0.15 0.01 -0.21 -0.10 0.08 0.33 -0.01 -0.01 0.00 0.26 0.06 -0.11 0.14 -0.11 -0.02 0.24 -0.00 -0.31 0.37 0.09 0.08 -0.29 0.33 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 0.01 -0.00 0.04 0.04 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 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 -0.14 -0.07 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 0.12 -0.01 0.10 -0.05 0.03 0.14 -0.03 0.03 0.04 0.14 -0.00 -0.09 -0.05 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 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 -0.28 -0.44 -0.03 -0.40 -0.09 -0.08 -0.43 -0.08 -0.09 -0.25 -0.40 -0.02 -0.08 -0.10 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.03 -0.05 0.02 -0.09 -0.15 0.00 -0.01 -0.02 -0.00 0.02 0.02 -0.01 0.02 0.16 -0.03 -0.00 -0.00 -0.00 0.04 0.01 -0.02 -0.02 0.00 0.01 -0.05 -0.01 0.02 0.04 0.03 0.00 -0.02 -0.02 0.01 0.03 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.06 -0.00 -0.10 -0.02 -0.02 0.07 -0.06 0.02 0.07 -0.02 0.02 -0.09 0.11 -0.03 -0.05 0.00 -0.01 0.01 0.00 0.01 0.01 0.01 -0.00 -0.01 0.01 0.02 0.48 0.62 0.03 0.08 0.02 -0.03 -0.00 0.04 -0.01 -0.02 0.01 0.02 -0.03 0.01 -0.01 0.03 -0.04 -0.00 -0.13 -0.22 -0.01 0.23 0.00 0.05 -0.07 -0.08 -0.01 0.04 -0.10 0.02 0.13 -0.25 0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 0.01 -0.01 0.02 -0.02 0.01 -0.02 -0.04 0.00 0.00 -0.02 0.01 -0.22 -0.15 0.11 -0.01 0.07 -0.02 -0.00 0.00 -0.00 -0.20 -0.11 0.09 0.12 0.01 -0.04 0.35 0.13 -0.15 0.03 -0.01 0.01 0.09 0.20 -0.07 -0.14 -0.07 0.07 0.01 0.01 -0.01 -0.01 0.02 -0.00 -0.05 0.00 -0.01 0.04 -0.02 0.01 0.02 -0.02 0.01 -0.04 0.05 -0.01 -0.04 0.04 0.01 -0.03 -0.00 -0.02 -0.00 0.02 0.04 0.01 -0.01 -0.04 0.10 0.13 0.01 -0.58 -0.11 0.23 -0.13 -0.12 0.07 0.06 -0.07 -0.07 0.10 -0.04 0.04 -0.12 0.17 0.00 -0.04 -0.05 -0.01 0.09 0.01 0.02 -0.04 -0.03 -0.01 0.03 -0.02 0.01 0.04 -0.09 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 0.01 -0.00 0.03 -0.01 -0.00 -0.06 0.30 -0.05 -0.02 0.01 -0.01 -0.00 0.00 0.00 -0.14 0.20 0.00 0.21 -0.27 -0.01 0.14 -0.15 -0.02 0.02 -0.03 0.01 0.07 -0.31 0.04 -0.27 0.33 0.02 0.01 -0.04 0.00 -0.01 0.02 -0.00 -0.03 0.01 -0.01 0.02 -0.01 0.01 0.01 -0.02 0.00 -0.02 0.04 -0.01 -0.06 0.06 -0.02 -0.01 0.01 -0.00 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.03 -0.03 0.00 0.02 -0.21 0.04 0.42 -0.33 -0.07 0.08 -0.04 -0.09 0.12 -0.02 0.03 -0.09 0.09 0.01 -0.03 -0.01 -0.00 0.04 0.02 0.01 -0.03 -0.02 -0.00 0.03 0.01 0.01 0.03 -0.05 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.08 -0.08 0.04 0.01 -0.07 0.02 0.02 -0.01 0.01 -0.01 0.01 0.00 -0.13 0.16 -0.08 -0.00 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.00 -0.05 0.27 -0.04 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.10 -0.29 0.00 -0.05 -0.15 0.00 0.05 0.15 -0.00 0.10 0.30 -0.00 0.05 -0.26 0.03 -0.07 0.03 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.01 0.02 -0.04 -0.04 0.15 0.12 0.03 -0.01 -0.01 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.01 0.00 0.23 0.35 0.02 0.11 -0.16 0.03 -0.08 0.16 -0.03 -0.23 -0.31 -0.03 -0.24 0.19 -0.07 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.01 0.04 0.11 -0.01 0.01 0.01 0.00 0.02 -0.01 -0.01 -0.07 -0.05 -0.01 0.00 0.00 0.00 0.02 -0.00 -0.00 -0.02 0.01 0.00 -0.03 0.00 0.01 0.18 -0.10 0.05 -0.01 0.01 0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.15 -0.05 -0.03 -0.22 0.01 -0.05 0.23 0.01 0.05 0.11 0.02 0.02 -0.13 0.07 -0.03 0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.45 -0.55 -0.02 0.03 0.02 -0.02 -0.01 0.02 -0.00 -0.01 0.01 0.01 -0.01 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.26 -0.02 0.25 0.06 0.06 -0.27 -0.02 -0.06 0.05 -0.10 0.02 -0.01 -0.15 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.18 0.18 -0.09 -0.10 -0.03 -0.02 -0.04 0.02 -0.01 -0.02 0.01 0.00 0.32 -0.29 0.16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.02 -0.01 -0.00 0.02 0.00 -0.01 0.08 0.09 0.01 0.01 -0.00 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.08 -0.10 -0.01 -0.08 -0.04 -0.01 0.08 0.04 0.01 0.05 0.09 0.00 -0.02 -0.05 -0.00 0.11 -0.03 0.04 0.04 0.02 0.01 0.03 0.00 0.00 -0.04 0.08 0.08 0.41 0.61 -0.01 -0.04 -0.02 0.01 0.01 -0.02 0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.01 0.01 0.00 0.04 0.12 -0.00 0.06 -0.04 0.02 -0.10 0.03 -0.02 -0.05 -0.12 -0.00 -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 0.04 -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 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.53 0.01 -0.41 -0.18 0.23 0.60 0.23 0.19 -0.12 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 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 -0.03 -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 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.02 -0.07 -0.29 -0.21 0.59 -0.25 0.38 -0.18 0.50 0.14 0.08 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 0.03 0.02 -0.07 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 -0.41 -0.28 0.85 0.02 0.01 -0.03 -0.06 0.08 -0.04 0.11 0.03 0.02 -0.00 -0.00 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 -0.03 -0.02 -0.09 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.57 -0.02 0.41 -0.22 0.25 0.62 -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 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.06 0.05 -0.05 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.06 -0.04 0.12 -0.28 -0.21 0.60 0.18 -0.25 0.11 -0.59 -0.16 -0.11 -0.00 -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 0.07 -0.04 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 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 0.07 0.03 -0.11 -0.40 0.64 -0.28 -0.54 -0.16 -0.09 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 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 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.16 -0.01 0.14 0.05 -0.08 -0.19 0.67 0.57 -0.36 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 0.03 -0.02 0.00 -0.00 0.00 0.00 -0.04 0.00 -0.01 0.01 -0.00 0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.72 -0.37 0.19 -0.00 0.02 -0.00 -0.02 0.46 -0.04 0.14 -0.07 0.04 -0.19 -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 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 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 -0.01 0.00 -0.05 0.03 -0.01 0.04 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 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.33 0.17 -0.09 -0.00 0.06 -0.01 -0.00 0.16 -0.01 0.60 -0.32 0.16 -0.48 -0.31 -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 0.03 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.06 0.00 0.04 -0.02 0.01 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 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.29 0.15 -0.08 0.01 -0.06 0.01 -0.03 0.66 -0.06 -0.50 0.27 -0.13 -0.25 -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 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 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 0.00 -0.00 0.00 0.00 -0.05 0.01 -0.03 0.02 -0.01 -0.05 -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 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.16 0.08 -0.04 -0.00 0.05 -0.00 -0.03 0.55 -0.05 0.31 -0.17 0.08 0.59 0.39 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 0.00 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 0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.06 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -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 -0.00 -0.00 0.00 0.00 0.00 0.09 -0.31 0.03 0.59 0.65 -0.34 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.08 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.28 0.90 -0.08 0.21 0.22 -0.12 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 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 -0.00 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 -0.05 0.99 -0.09 0.00 -0.01 0.00 -0.09 0.04 -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 -0.06 0.04 -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 0.75 -0.57 0.33 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 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 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 34.96885 15.99491 15.99491 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 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 1.00783 1.00783 323.04798 0.99999 0.0034 0.00339 -0.00345 0.9999 0.01377 -0.00334 -0.01378 0.9999 asymmetric 1 0.02443 0.00586 0.00499 0.50895 0.12220 0.10395 726040.6 27.58 34.28 41.43 66.10 104.76 115.60 129.73 175.53 185.58 190.29 278.24 305.93 324.17 351.07 364.43 385.06 445.69 468.75 487.08 514.25 530.63 554.59 598.43 612.71 701.05 730.09 751.58 760.18 832.94 838.85 873.86 906.32 947.63 996.86 1012.27 1020.83 1043.80 1096.76 1112.61 1132.32 1181.74 1216.95 1231.61 1252.88 1325.67 1357.71 1376.40 1424.67 1437.09 1447.46 1454.71 1483.61 1509.86 1513.12 1529.69 1550.70 1593.70 1606.96 1621.55 1695.85 1714.57 1735.76 1776.62 1781.63 1837.05 1843.27 1872.81 1893.16 1936.61 1953.80 1967.51 2020.01 2024.01 2051.08 2108.43 2113.38 2120.30 2121.31 2130.52 2142.48 2192.07 2259.93 2296.11 2328.09 2345.05 2358.83 2385.79 4377.59 4382.42 4409.36 4448.15 4490.14 4507.52 4542.90 4554.52 4566.20 4579.65 4597.14 4610.75 4639.58 4667.93 5099.36 0.276534 0.296418 0.297363 0.225129 -1744.398505 -1744.378621 -1744.377677 -1744.449911 186.005 74.574 152.029 0.000 0.000 0.000 0.889 2.981 43.213 0.889 2.981 35.163 184.228 68.612 73.653 1 0.593 1.986 6.719 2 0.593 1.985 6.287 3 0.593 1.984 5.911 4 0.595 1.979 4.985 5 0.599 1.967 4.076 6 0.600 1.962 3.882 7 0.602 1.956 3.656 8 0.610 1.931 3.068 9 0.611 1.924 2.961 10 0.612 1.921 2.913 11 0.635 1.849 2.195 12 0.644 1.822 2.021 13 0.650 1.802 1.916 14 0.659 1.773 1.773 15 0.664 1.757 1.708 16 0.673 1.733 1.611 17 0.699 1.655 1.364 18 0.710 1.624 1.281 19 0.719 1.599 1.219 20 0.733 1.560 1.133 21 0.741 1.536 1.085 22 0.754 1.501 1.018 23 0.779 1.436 0.906 24 0.788 1.414 0.872 25 0.843 1.278 0.691 26 0.863 1.234 0.640 27 0.877 1.200 0.604 28 0.883 1.187 0.591 29 0.936 1.077 0.487 30 0.940 1.068 0.480 31 0.966 1.016 0.437 0.441431e+24 23.644863 54.444309 0.179193e+09 8.253320 19.003973 0.100000e+01 0.000000 0.000000 0.228220e+09 8.358354 19.245822 0.107941e+08 7.033188 16.194514 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4677 -1.1888 0.8464 2.8669 -146.5869 -128.6865 -143.6971 16.6503 -1.5669 2.1933 -6.9301 10.9704 -4.0403 16.6503 -1.5669 2.1933 -79.3532 -21.0242 9.1779 46.3078 -51.0129 1.9777 17.3758 6.0150 12.3049 -17.4115 -10231.4003 -2356.4600 -509.7648 169.7214 165.9243 162.2151 19.6713 -35.1662 -4.4339 -2045.1679 -1929.7011 -501.8518 3.9043 -48.6812 -31.5104 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1744.6750395 3.613E-9 4.056E-6 0.2765343 0.2964184 -1744.3786211 -1744.3776769 -1744.4499107 -7.7001978,3.7260141,3.9741837,5.8476426,9.055298,6.9011915 C01 [X(C16H15Cl2N1O2)] -1.0232745 -0.0093273 0.4743882 -0.4681278 -0.0923472 -0.469074 -0.1083378 -0.1006542 -0.1375793 -0.4536288 -0.113708 -0.6837953 -1.0527397 0.2832991 -0.1080269 0.2926155 -0.1911315 0.0186193 -0.1159087 0.0195527 -0.1486757 -2.7096887 0.7046615 0.3473875 0.7981184 -0.766994 -0.1593058 0.3368712 -0.2150681 -0.6696294 -1.1796065 0.3851586 0.9712725 -0.1383436 -0.773592 -0.2706931 0.1214421 -0.6015069 -1.7254545 -1.2252143 -0.5490075 -0.506625 -0.5762155 -1.0017444 -0.8306277 -0.5486263 -0.8782648 -1.6258904 0.8428459 -0.2465152 -0.3169901 -0.4551694 0.5855612 0.1475584 -0.9258461 0.2411566 0.6570276 2.0816166 -0.7188259 -0.1946868 -0.7474749 0.4072431 0.0090249 0.1975037 -0.0974114 -0.0090716 1.3123554 -0.1359379 -0.8227598 0.4998645 0.9630725 0.9609589 0.3042016 1.3119515 2.7000437 -0.1087539 -0.0780269 -0.0267897 0.0895308 -0.031009 -0.0643642 0.1385633 -0.0438027 0.0473829 -0.1280134 -0.036836 -0.1926574 -0.0863933 0.1169274 0.1155048 -0.3062494 0.1470993 0.1190538 0.2094223 0.1673344 0.634354 0.2485259 -0.0940764 0.1954372 0.8603126 0.1143071 0.8076369 -0.3782777 0.1297999 0.2226118 -0.0103747 -0.2156712 -0.0353133 -0.2596082 0.1373166 -0.1236657 1.0254441 0.6263041 0.616012 0.5408715 0.5203903 0.3983417 0.426994 0.3113761 0.4055736 1.2528809 -0.4138073 0.1446727 -0.3580156 0.0141371 -0.0738708 0.2670918 -0.108602 -0.1213491 -0.0812146 -0.0782814 -0.1388361 -0.037106 -0.0822121 0.1124544 -0.0313694 0.0717268 0.0053393 -0.0363476 0.1036356 0.1390291 0.0702384 0.0274835 -0.0763823 0.0469866 -0.0498301 0.019914 -0.1201325 -0.016623 -0.0649778 -0.1544882 -0.2568774 -0.0210263 -0.2527898 -0.0675636 -0.2173069 -0.3046806 -0.1350883 -0.1557096 -0.0139518 -0.1935534 -0.0045978 0.0264665 0.0674746 -0.1301518 0.1179516 0.0384844 -0.0569571 0.0789684 -0.0695119 0.1455671 -0.0090386 0.1473489 0.0161163 0.1006295 0.0676343 -0.0069552 0.0151526 -0.0940632 0.1383889 -0.0682894 0.1346244 0.0143226 -0.1352438 0.0150994 -0.0166989 0.0466557 -0.1792657 0.0127574 0.0326473 0.0321577 -0.182369 -0.0242461 0.0303774 -0.0794105 0.0219517 -0.0107205 0.0583447 0.084984 0.0243364 -0.0171677 0.0846375 0.043964 -0.0782954 0.0189616 0.002263 0.0436265 -0.0829996 0.1060541 -0.066726 0.0387292 0.042261 0.1101451 0.0617419 0.0476045 -0.0287765 0.1190326 -0.0466393 -0.0245429 -0.1032492 -0.0785954 -0.044287 -0.0979346 0.0025246 -0.03646 -0.0576258 -0.0203091 0.1059839 0.6210701 -0.0124793 -0.036289 0.0239369 0.293937 -0.0924364 -0.0461138 -0.0626559 0.2756078 0.09025 0.0658512 0.0360814 0.0726525 0.1526998 -0.0783613 0.0411894 -0.0784988 0.077656 0.0697981 0.0047181 -0.0796349 0.0046297 0.1783852 -0.032796 -0.0705615 -0.0399636 0.0576928 -0.022162 -0.0656258 0.098119 -0.0781902 0.0215268 -0.0116922 0.0784203 -0.0394189 0.0374167 0.0978325 0.0738565 0.024411 0.0824978 -0.0727642 0.008374 0.0251927 0.0452463 0.0086428 0.0343193 -0.0248308 -0.1288741 0.0097175 0.1113742 -0.0196375 -0.0512188 -0.0490516 -0.0243689 -0.0627444 -0.0132163 0.0801644 -0.0243093 0.1698803 -0.0361057 0.0664705 -0.040416 0.1328679 0.1520838 0.0160479 0.0484131 0.0115244 0.1552339 -0.0820814 0.0416157 -0.0863266 0.0969064 0.1128373 0.0088219 0.0382831 0.000689 0.0896149 -0.1418299 0.0315949 -0.1417918 -0.0176795 -0.0803672 -0.0064143 0.0802366 0.0023139 0.1607847 -0.0411026 0.0948174 -0.0410746 0.1002962 -0.0238941 -0.1048511 -0.0666582 -0.1048535 0.1131972 -0.0899178 -0.0625238 -0.0898254 0.1023633 395.9024542|-4.3118317|259.1495358|19.0579502|78.2182072|337.0751572 0.000002150 -0.000000559 -0.000004239 0.000000603 -0.000005641 -0.000004257 -0.000004982 -0.000001021 0.000000475 0.000004530 -0.000001931 0.000000759 0.000002964 0.000002375 0.000004790 0.000002601 -0.000002507 0.000001828 0.000006249 -0.000003726 -0.000001659 0.000000879 -0.000000974 0.000003336 0.000002239 -0.000001607 0.000005006 -0.000005234 -0.000002454 -0.000007125 0.000002630 -0.000000302 0.000000895 0.000002266 -0.000005492 -0.000000599 -0.000001146 0.000003479 0.000001712 -0.000000818 -0.000003300 -0.000002147 0.000003668 -0.000006591 -0.000002997 -0.000003748 -0.000001593 -0.000008010 -0.000004374 0.000003933 0.000000341 -0.000000269 0.000003666 0.000002455 -0.000004697 0.000007442 0.000000157 0.000000028 0.000005914 0.000003597 -0.000001602 0.000007436 0.000001077 0.000001514 -0.000004403 0.000001694 0.000003844 -0.000000589 0.000007102 0.000005992 -0.000003345 0.000005821 0.000004248 -0.000004070 0.000004557 -0.000002078 0.000002443 0.000001161 0.000005367 -0.000006898 0.000000320 0.000003188 -0.000008663 -0.000003283 -0.000003963 -0.000001434 -0.000006250 -0.000004192 -0.000001256 -0.000008744 -0.000005772 0.000001536 -0.000006813 -0.000003163 0.000005390 -0.000000309 0.000001445 0.000002465 0.000004921 -0.000005605 0.000008202 -0.000000710 -0.000000793 0.000005372 0.000003662 -0.000003964 0.000008703 0.000001476 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.871,.243,2.0037;-5.5918,.6399,-.7785;-.0008,-1.1903,-.2982;3.1086,-1.073,-2.0369;2.3896,-.2361,-.0197;.8383,-1.4898,-1.4323;-1.2883,-.7738,-.474;2.235,-.9073,-1.1812;.9014,-2.9943,-1.6604;-3.2032,.3877,.5497;-1.8789,-.0677,.5885;-2.0435,-1.0373,-1.6142;3.522,.4377,.4909;-3.9132,.102,-.6271;-3.3577,-.5913,-1.6913;-3.8537,1.1445,1.6747;3.325,1.2209,1.6381;4.8009,.3446,-.0722;4.3909,1.9049,2.2115;5.8603,1.0383,.5136;5.6672,1.8193,1.6515;.4612,-.9725,-2.3183;1.2916,-3.4924,-.7697;1.5519,-3.2167,-2.5071;-.0976,-3.3775,-1.8739;1.5482,-.176,.5439;-1.6227,-1.5976,-2.4374;-3.9454,-.7953,-2.5767;-4.7399,.6101,2.027;-4.1846,2.1274,1.329;-3.1829,1.2865,2.5177;2.3341,1.2907,2.0749;4.9672,-.2607,-.9492;4.2221,2.5061,3.0977;6.8468,.9596,.0705;6.498,2.3532,2.0976; Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C16H15Cl2NO2)] 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 0 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.871,.243,2.0037;-5.5918,.6399,-.7785;-.0008,-1.1903,-.2982;3.1086,-1.073,-2.0369;2.3896,-.2361,-.0197;.8383,-1.4898,-1.4323;-1.2883,-.7738,-.474;2.235,-.9073,-1.1812;.9014,-2.9943,-1.6604;-3.2032,.3877,.5497;-1.8789,-.0677,.5885;-2.0435,-1.0373,-1.6142;3.522,.4377,.4909;-3.9132,.102,-.6271;-3.3577,-.5913,-1.6913;-3.8537,1.1445,1.6747;3.325,1.2209,1.6381;4.8009,.3446,-.0722;4.3909,1.9049,2.2115;5.8603,1.0383,.5136;5.6672,1.8193,1.6515;.4612,-.9725,-2.3183;1.2916,-3.4924,-.7697;1.5519,-3.2167,-2.5071;-.0975,-3.3775,-1.8739;1.5482,-.176,.5439;-1.6227,-1.5976,-2.4374;-3.9454,-.7953,-2.5767;-4.7399,.6101,2.027;-4.1846,2.1274,1.3291;-3.1829,1.2865,2.5177;2.3341,1.2907,2.0749;4.9672,-.2607,-.9492;4.2221,2.5061,3.0977;6.8468,.9596,.0705;6.498,2.3532,2.0976; 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 clomeprop CONF5 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 84 84 1847.1255765971 36 36 36 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 -0.0383437424 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.493999 0.000000 2.847836 5.902463 0.000000 5.821990 8.956246 3.564458 0.000000 3.867217 8.065116 2.588907 2.299252 0.000000 4.210725 6.805054 1.442212 2.386129 2.444186 0.000000 2.710497 4.539960 1.364533 4.675999 3.744688 2.439954 0.000000 4.595002 7.988395 2.420490 1.234033 1.350398 1.534028 3.596059 0.000000 5.200678 7.493157 2.433964 2.950379 3.537605 1.523034 3.336669 2.522670 0.000000 2.752162 2.744614 3.669358 6.975893 5.656255 4.877175 2.462475 5.852104 5.759392 0.000000 1.764977 4.019306 2.360873 5.725302 4.314972 3.672779 1.405809 4.556464 4.620939 1.400946 0.000000 4.012824 4.012748 2.434635 5.169494 4.778774 2.922698 1.392747 4.302275 3.536147 2.838650 2.412282 0.000000 4.650282 9.203999 3.960228 2.973711 1.413123 3.823134 5.053487 2.502253 4.824325 6.725677 5.425429 6.130375 0.000000 4.024476 1.769112 4.133422 7.257705 6.341091 5.075334 2.771423 6.255114 5.816881 1.403789 2.375940 2.401757 7.526330 0.000000 4.531272 2.709299 3.683453 6.493405 5.996002 4.298880 2.407785 5.624774 4.890347 2.450334 2.767377 1.389988 7.290475 1.386267 0.000000 3.133269 3.048586 4.918135 8.195544 6.614833 6.213493 3.857178 7.031230 7.131886 1.503852 2.559078 4.342121 7.503470 2.527615 3.819544 0.000000 4.323916 9.256654 4.541364 4.337565 2.397043 4.791535 5.451763 3.696700 5.875508 6.670532 5.462847 6.670585 1.402961 7.666457 7.682870 7.179153 0.000000 6.040670 10.420804 5.046109 2.955266 2.480713 4.573519 6.204037 3.062807 5.373672 8.028316 6.725050 7.150681 1.400417 8.735119 8.370146 8.865256 2.423049 0.000000 5.522043 10.497351 5.930130 5.344325 3.683379 6.117425 6.829398 4.905827 7.153379 7.920502 6.770252 8.043249 2.422473 8.959191 9.027939 8.296967 1.390305 2.796080 0.000000 6.939989 11.531633 6.322855 4.305197 3.735496 5.949674 7.440526 4.449772 6.751194 9.086915 7.818233 8.444240 2.414299 9.884330 9.617096 9.783720 2.779517 1.395269 2.406901 0.000000 6.734706 11.578398 6.707081 5.340055 4.214203 6.616498 7.721393 5.219018 7.540001 9.052451 7.850741 8.847512 2.803119 9.996246 9.921335 9.544749 2.417446 2.428231 1.396338 1.393596 0.000000 4.683109 6.450504 2.083647 2.664229 3.089454 1.093063 2.549818 2.107982 2.171313 4.847985 3.839829 2.602537 4.387340 4.811439 3.888718 6.248487 5.353962 5.060882 6.651417 6.419764 7.117257 0.000000 5.130463 8.028546 2.681900 3.280375 3.517406 2.157581 3.759587 2.782539 1.092563 6.082726 4.860626 4.226499 4.691433 6.327000 5.557129 7.345070 5.669879 5.246350 6.901073 6.561040 7.295339 3.072139 0.000000 6.179539 8.300201 3.375850 2.690675 3.971538 2.155585 4.262389 2.749189 1.090609 6.704197 5.591896 4.298058 5.120914 6.664498 5.626889 8.107243 6.326021 5.400690 7.520401 6.766979 7.719492 2.502362 1.778304 0.000000 5.361124 6.893920 2.697408 3.951758 4.415052 2.152698 3.187005 3.467357 1.091034 5.449357 4.493488 3.054552 5.766189 5.312339 4.292380 6.866546 6.722561 6.410496 8.046167 7.790712 8.524476 2.508729 1.778281 1.774076 0.000000 2.856444 7.307150 2.034109 3.146427 1.014495 2.477011 3.072364 1.995619 3.635977 4.784783 3.429180 4.277796 2.067648 5.592531 5.407094 5.674789 2.511027 3.351134 3.897673 4.479870 4.708850 3.163579 3.576343 4.307491 4.336361 0.000000 4.865796 4.848905 2.715232 4.777138 4.878329 2.660510 2.155337 4.115410 2.987619 3.919422 3.400347 1.081022 6.259847 3.378193 2.139952 5.422695 7.002364 7.115404 8.369229 8.464765 9.029767 2.178921 3.855490 3.564311 2.410707 4.578666 0.000000 5.613409 2.829133 4.572464 7.080095 6.854495 4.967469 3.388553 6.337001 5.400684 3.424135 3.849497 2.145360 8.166596 2.146418 1.082163 4.673968 8.642233 9.168954 9.985639 10.443404 10.822002 4.417727 6.161684 6.007346 4.686970 6.348409 2.461310 0.000000 3.886401 2.932130 5.577384 8.997110 7.465652 6.891510 4.481508 7.825922 7.642896 2.143253 3.273229 4.821117 8.405327 2.825969 4.144826 1.093219 8.097362 9.772628 9.224051 10.716306 10.483839 6.959721 7.812286 8.648079 7.257393 6.508372 5.875517 4.878595 0.000000 3.871215 2.938427 5.582022 8.646582 7.115184 6.777797 4.478424 7.531409 7.812591 2.144078 3.268495 4.823124 7.934103 2.828842 4.146985 1.093211 7.570409 9.267191 8.623682 10.136657 9.861864 6.670498 8.122564 8.728255 7.567470 6.227980 5.884295 4.884095 1.760022 0.000000 2.588095 4.133495 4.918307 8.117604 6.309537 6.283367 4.096914 6.917290 7.243215 2.163684 2.693721 4.875569 7.055845 3.438976 4.612205 1.086620 6.567408 8.446057 7.605206 9.265977 8.908318 6.462933 7.325760 8.242931 7.110472 5.330937 5.941840 5.555969 1.767103 1.767322 0.000000 3.372802 8.448998 4.151992 4.805620 2.592571 4.719035 4.886808 3.929789 5.862295 5.814124 4.669541 6.179994 2.155869 6.909676 7.079752 6.202477 1.085092 3.404379 2.150859 3.864606 3.401115 5.284880 5.661887 6.474809 6.580131 2.261137 6.660321 8.088384 7.106920 6.614423 5.534819 0.000000 6.561898 10.598727 5.096056 2.301644 2.740197 4.335037 6.294513 2.817279 4.950713 8.332069 7.019406 7.084863 2.156452 8.893708 8.364468 9.309578 3.403852 1.078524 3.874572 2.150510 3.402924 4.762939 4.897655 4.778060 6.018449 3.731776 6.886930 9.075802 10.190472 9.728815 8.991040 4.299448 0.000000 5.679656 10.715411 6.559621 6.357212 4.538226 6.923756 7.340233 5.823121 7.995050 8.131150 7.081192 8.603194 3.400566 9.264871 9.485860 8.312491 2.141740 3.880088 1.084045 3.393459 2.156666 7.455052 7.715360 8.443575 8.831347 4.567815 9.035470 10.478884 9.222795 8.599122 7.527190 2.467333 4.958587 0.000000 7.988424 12.471603 7.186635 4.748357 4.615612 6.660346 8.335499 5.130357 7.346883 10.077654 8.801243 9.266194 3.391630 10.816658 10.470934 10.821632 3.863762 2.141113 3.392479 1.084272 2.151776 7.086272 7.168433 7.219521 8.415145 5.439495 9.195741 11.249864 11.755950 11.164212 10.329128 4.948844 2.462025 4.294670 0.000000 7.665801 12.544759 7.780195 6.349939 5.297755 7.698174 8.775988 6.289268 8.604678 10.018660 8.849394 9.911116 3.886829 10.994842 10.961804 10.430625 3.400230 3.409241 2.157289 2.155180 1.083713 8.185595 8.336639 8.757365 9.597669 5.771580 10.105547 11.867120 11.372582 10.712654 9.748608 4.297364 4.296376 2.490628 2.484534 0.000000 C16H15Cl2NO2 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 0 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7516,-1.7843,1.0643;5.698,-.4063,-.8896;.1834,.9814,.6924;-2.7419,2.5745,-.5766;-2.2667,.4205,.0723;-.5243,2.1309,.1846;1.46,.715,.2906;-1.9659,1.7195,-.141;-.4909,3.2639,1.2018;3.2056,-1.01,.0883;1.9079,-.61,.4325;2.3356,1.6756,-.2096;-3.4755,-.276,-.1529;4.0411,-.0025,-.4191;3.6276,1.3119,-.571;3.7044,-2.4214,.2322;-3.4309,-1.6725,-.0267;-4.6867,.3519,-.4692;-4.5804,-2.4308,-.2184;-5.8313,-.4227,-.6604;-5.7896,-1.8103,-.5384;-.0877,2.4432,-.7675;-.9419,2.9372,2.1418;-1.0432,4.1239,.8212;.5418,3.563,1.3873;-1.4888,-.1401,.4037;2.0259,2.7066,-.3084;4.3089,2.0574,-.9599;4.5768,-2.4488,.8904;4.0191,-2.8131,-.7387;2.9478,-3.0862,.6401;-2.4925,-2.158,.2205;-4.7361,1.4254,-.5612;-4.5292,-3.509,-.1175;-6.7644,.0728,-.9046;-6.6855,-2.4011,-.6889; 0.5089476 0.1222009 0.1039471 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= 568 RedAO= T EigKep= 1.11D-06 NBF= 568 NBsUse= 566 1.00D-06 EigRej= 6.62D-07 NBFU= 566 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= 574 574 574 574 574 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1744.67503950562 -1744.67503951 1 1.738945476040e+03 -7.800007589774e+03 2.469288273504e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323915834 LenY= 11323568324 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. PT421.600S 2024-09-12T14:20:54.000 -101.56425 -101.55939 -19.17248 -19.11147 -14.36290 -10.29433 -10.26008 -10.25074 -10.24761 -10.24138 -10.23025 -10.21474 -10.19343 -10.18901 -10.18020 -10.17930 -10.17868 -10.17698 -10.17430 -10.16959 -10.16538 -9.47900 -9.47403 -7.24352 -7.23847 -7.23393 -7.23341 -7.22899 -7.22855 -1.09203 -1.05819 -0.95688 -0.91389 -0.87912 -0.85901 -0.83476 -0.79978 -0.78231 -0.75621 -0.75367 -0.73039 -0.70169 -0.67276 -0.63938 -0.62444 -0.61387 -0.60333 -0.57335 -0.55439 -0.54755 -0.52467 -0.50313 -0.49555 -0.49057 -0.46528 -0.45951 -0.45463 -0.44618 -0.44369 -0.43725 -0.43274 -0.43008 -0.42443 -0.41758 -0.40280 -0.39689 -0.39565 -0.38333 -0.37832 -0.37724 -0.37031 -0.36839 -0.35295 -0.35127 -0.34603 -0.32776 -0.32358 -0.31916 -0.31850 -0.28102 -0.26433 -0.26111 -0.23813 -0.23594 -0.03497 -0.03026 -0.02202 -0.02092 -0.01429 0.00544 0.00952 0.01795 0.02064 0.02572 0.03050 0.03298 0.03709 0.04035 0.04324 0.05077 0.05194 0.05505 0.05800 0.06356 0.06776 0.07068 0.07420 0.07475 0.07877 0.08172 0.08358 0.08860 0.09282 0.09454 0.09769 0.10225 0.10491 0.11501 0.11653 0.11791 0.12226 0.12513 0.12837 0.13219 0.13437 0.13455 0.13917 0.14646 0.14904 0.15207 0.15645 0.16045 0.16101 0.16613 0.16946 0.17109 0.17348 0.17695 0.17873 0.18549 0.18762 0.19051 0.19277 0.19331 0.19635 0.19833 0.20307 0.20641 0.20685 0.21042 0.21354 0.21763 0.22078 0.22123 0.22402 0.22782 0.23075 0.23394 0.23676 0.24120 0.24450 0.24609 0.25001 0.25182 0.25349 0.25748 0.25969 0.26280 0.26610 0.26662 0.27271 0.27818 0.28093 0.28303 0.28791 0.29125 0.29216 0.29288 0.29795 0.30141 0.30607 0.30779 0.30798 0.31454 0.31952 0.32086 0.32563 0.32858 0.33253 0.33865 0.34694 0.35332 0.35579 0.35866 0.36133 0.37365 0.38218 0.39181 0.39447 0.39879 0.40925 0.41487 0.42211 0.43359 0.43718 0.44171 0.45489 0.45908 0.46506 0.46993 0.47936 0.48434 0.49244 0.50418 0.51032 0.51858 0.52107 0.52386 0.52614 0.53365 0.54205 0.54502 0.54840 0.55318 0.55717 0.57027 0.57490 0.57868 0.58201 0.59072 0.59648 0.60163 0.60382 0.61251 0.61553 0.62032 0.62157 0.62842 0.63306 0.63907 0.65008 0.65162 0.65786 0.66371 0.66548 0.67590 0.67914 0.68493 0.68749 0.69463 0.70054 0.70642 0.71371 0.71544 0.71841 0.72488 0.72531 0.73819 0.74408 0.74513 0.75342 0.76324 0.77673 0.78980 0.79622 0.80051 0.81935 0.82892 0.83111 0.83622 0.84476 0.85004 0.85508 0.85789 0.86309 0.86666 0.87088 0.87770 0.88140 0.88395 0.89117 0.89969 0.90220 0.90679 0.91555 0.92171 0.92976 0.93510 0.94249 0.95194 0.95559 0.96294 0.97069 0.97607 0.98530 1.00415 1.00755 1.01511 1.02063 1.03150 1.03630 1.04084 1.04501 1.07171 1.07681 1.07842 1.08410 1.10424 1.10933 1.13053 1.14177 1.15290 1.16314 1.16917 1.17577 1.18361 1.22231 1.23297 1.23891 1.24861 1.25766 1.26445 1.27144 1.28335 1.29813 1.31626 1.31875 1.32755 1.34248 1.35357 1.36149 1.37178 1.38913 1.43065 1.44353 1.46483 1.47147 1.47881 1.48641 1.50382 1.50685 1.51448 1.51782 1.53453 1.55181 1.55767 1.56269 1.56597 1.56782 1.57164 1.57334 1.57794 1.58757 1.60107 1.60878 1.61023 1.62998 1.64240 1.64724 1.64983 1.65450 1.66816 1.66910 1.68598 1.70710 1.71874 1.72407 1.73590 1.74627 1.74938 1.75856 1.77277 1.77759 1.78273 1.78398 1.82147 1.84269 1.84803 1.86268 1.86978 1.87455 1.88049 1.89575 1.90235 1.90407 1.91892 1.92475 1.93249 1.95101 1.95502 1.96609 1.96928 1.97431 1.97842 1.98676 1.99573 2.01641 2.02147 2.03423 2.05047 2.05879 2.08233 2.08921 2.10379 2.11296 2.14071 2.15258 2.17220 2.18298 2.19599 2.22199 2.24007 2.24588 2.25595 2.27072 2.28512 2.29331 2.31144 2.32081 2.34662 2.36646 2.37155 2.38483 2.39519 2.39868 2.41783 2.42844 2.44027 2.44785 2.46051 2.47385 2.49359 2.49798 2.51307 2.53091 2.54168 2.55553 2.57667 2.57884 2.58462 2.59199 2.60929 2.63444 2.63572 2.64127 2.66017 2.66521 2.67246 2.68457 2.69006 2.69726 2.71585 2.72626 2.73771 2.75110 2.75481 2.76035 2.77310 2.77655 2.78836 2.78910 2.79238 2.80562 2.81973 2.82082 2.82246 2.83608 2.84383 2.85314 2.87581 2.88338 2.89561 2.90339 2.93335 2.93742 2.94264 2.95099 2.95873 2.97609 3.01655 3.06783 3.07062 3.07814 3.09104 3.10770 3.13065 3.14897 3.16883 3.17410 3.20284 3.22106 3.25693 3.27869 3.31852 3.33432 3.35167 3.36656 3.37679 3.39176 3.43260 3.44899 3.49190 3.51541 3.54112 3.60199 3.62165 3.63080 3.66636 3.78574 3.80188 3.82540 3.82900 3.85066 3.89494 3.91375 3.93108 3.98693 3.99928 4.02773 4.05247 4.09784 4.16065 4.16252 4.18143 4.21096 4.25999 4.34078 4.83220 4.84541 4.84965 5.05730 5.07108 5.15176 5.27689 5.43372 5.73351 5.88820 9.79167 9.84101 23.46971 23.62018 23.81017 23.86545 23.87833 23.90359 23.94985 23.95240 23.96167 23.97899 24.02033 24.03921 24.06498 24.09847 24.15354 24.19319 25.83614 25.94661 26.15732 26.36036 26.62531 26.75733 35.63965 49.95724 50.01911 215.78660 215.84421 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 Cl Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.415808 0.379828 -0.014465 -0.492031 -0.097306 -0.576604 -0.804411 0.488383 -0.431362 0.363291 0.383222 -0.265584 -0.045139 0.218062 -0.682004 -0.957817 -0.112024 0.694102 -0.670843 -0.599248 -0.119456 0.229009 0.182308 0.183601 0.182836 0.341759 0.193590 0.189722 0.197283 0.197247 0.170129 0.182955 0.175352 0.167693 0.167436 0.164682 0.00000 2.4677 -1.1888 0.8464 2.8669 -146.5870 -128.6865 -143.6971 16.6503 -1.5669 2.1933 -6.9301 10.9704 -4.0403 16.6503 -1.5669 2.1933 -79.3533 -21.0242 9.1779 46.3078 -51.0128 1.9777 17.3758 6.0150 12.3049 -17.4115 -10231.4003 -2356.4600 -509.7648 169.7212 165.9244 162.2151 19.6713 -35.1662 -4.4339 -2045.1680 -1929.7011 -501.8518 3.9043 -48.6812 -31.5104 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES ALCAMI 2024-09-12T00:00:00.000 0 Wavefunction clomeprop CONF5water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1744.6750395 RMSD=3.951e-09 Dipole=-1.023274,-0.0093278,0.474388 Quadrupole=-7.7002,3.7260169,3.974183,5.8476406,9.0552935,6.9011878 PG=C01 [X(C16H15Cl2N1O2)] 0 -0.8709986561 0.2429572301 2.0037047033 0 -5.5917743688 0.6399449908 -0.7785075771 0 -0.0008318763 -1.1902856045 -0.2982061353 0 3.1085954168 -1.0730450395 -2.0369066769 0 2.3896362295 -0.2360642863 -0.0196999952 0 0.8382704266 -1.4898048958 -1.432301135 0 -1.288296835 -0.7737679109 -0.4739810029 0 2.2350001905 -0.9072680009 -1.1812278125 0 0.9014289766 -2.994340318 -1.6603714669 0 -3.2032123879 0.3877065712 0.54966824 0 -1.8789332326 -0.0677294693 0.5885424527 0 -2.0434601695 -1.0373452626 -1.6141562752 0 3.5220225495 0.4376618397 0.4908991717 0 -3.9132296673 0.1020465396 -0.6271478494 0 -3.3576849469 -0.5913244439 -1.6912634233 0 -3.8536826004 1.1444796965 1.6747261098 0 3.3249694924 1.2209171375 1.6380607891 0 4.8008681508 0.3445775763 -0.0721788651 0 4.3909054105 1.904924674 2.2115265934 0 5.8603135945 1.0382611802 0.5136145452 0 5.6671543387 1.8192753286 1.6515144935 0 0.4611760492 -0.9724758334 -2.3182787212 0 1.2915998032 -3.4924441026 -0.7696680209 0 1.5518684184 -3.2167041071 -2.5070774569 0 -0.0975503199 -3.3774856462 -1.8739004409 0 1.5482470415 -0.175988776 0.5439083715 0 -1.6227338405 -1.5976440592 -2.4373596376 0 -3.9454260044 -0.7953179151 -2.5767147884 0 -4.7399484753 0.6101001081 2.0270032361 0 -4.1846197999 2.1273829343 1.3290495151 0 -3.1829279594 1.286505845 2.5177327468 0 2.334144779 1.2907078405 2.074891094 0 4.967240098 -0.2606574459 -0.9492331517 0 4.2221290252 2.5060880231 3.0976812156 0 6.8467886774 0.9595634703 0.070534852 0 6.4980408177 2.3531542792 2.0976482661 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C16H15Cl2NO2)] 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 0 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.871,.243,2.0037;-5.5918,.6399,-.7785;-.0008,-1.1903,-.2982;3.1086,-1.073,-2.0369;2.3896,-.2361,-.0197;.8383,-1.4898,-1.4323;-1.2883,-.7738,-.474;2.235,-.9073,-1.1812;.9014,-2.9943,-1.6604;-3.2032,.3877,.5497;-1.8789,-.0677,.5885;-2.0435,-1.0373,-1.6142;3.522,.4377,.4909;-3.9132,.102,-.6271;-3.3577,-.5913,-1.6913;-3.8537,1.1445,1.6747;3.325,1.2209,1.6381;4.8009,.3446,-.0722;4.3909,1.9049,2.2115;5.8603,1.0383,.5136;5.6672,1.8193,1.6515;.4612,-.9725,-2.3183;1.2916,-3.4924,-.7697;1.5519,-3.2167,-2.5071;-.0975,-3.3775,-1.8739;1.5482,-.176,.5439;-1.6227,-1.5976,-2.4374;-3.9454,-.7953,-2.5767;-4.7399,.6101,2.027;-4.1846,2.1274,1.3291;-3.1829,1.2865,2.5177;2.3341,1.2907,2.0749;4.9672,-.2607,-.9492;4.2221,2.5061,3.0977;6.8468,.9596,.0705;6.498,2.3532,2.0976; 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 clomeprop CONF5 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 84 84 1847.1255765971 36 36 36 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 -0.0383437424 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.493999 0.000000 2.847836 5.902463 0.000000 5.821990 8.956246 3.564458 0.000000 3.867217 8.065116 2.588907 2.299252 0.000000 4.210725 6.805054 1.442212 2.386129 2.444186 0.000000 2.710497 4.539960 1.364533 4.675999 3.744688 2.439954 0.000000 4.595002 7.988395 2.420490 1.234033 1.350398 1.534028 3.596059 0.000000 5.200678 7.493157 2.433964 2.950379 3.537605 1.523034 3.336669 2.522670 0.000000 2.752162 2.744614 3.669358 6.975893 5.656255 4.877175 2.462475 5.852104 5.759392 0.000000 1.764977 4.019306 2.360873 5.725302 4.314972 3.672779 1.405809 4.556464 4.620939 1.400946 0.000000 4.012824 4.012748 2.434635 5.169494 4.778774 2.922698 1.392747 4.302275 3.536147 2.838650 2.412282 0.000000 4.650282 9.203999 3.960228 2.973711 1.413123 3.823134 5.053487 2.502253 4.824325 6.725677 5.425429 6.130375 0.000000 4.024476 1.769112 4.133422 7.257705 6.341091 5.075334 2.771423 6.255114 5.816881 1.403789 2.375940 2.401757 7.526330 0.000000 4.531272 2.709299 3.683453 6.493405 5.996002 4.298880 2.407785 5.624774 4.890347 2.450334 2.767377 1.389988 7.290475 1.386267 0.000000 3.133269 3.048586 4.918135 8.195544 6.614833 6.213493 3.857178 7.031230 7.131886 1.503852 2.559078 4.342121 7.503470 2.527615 3.819544 0.000000 4.323916 9.256654 4.541364 4.337565 2.397043 4.791535 5.451763 3.696700 5.875508 6.670532 5.462847 6.670585 1.402961 7.666457 7.682870 7.179153 0.000000 6.040670 10.420804 5.046109 2.955266 2.480713 4.573519 6.204037 3.062807 5.373672 8.028316 6.725050 7.150681 1.400417 8.735119 8.370146 8.865256 2.423049 0.000000 5.522043 10.497351 5.930130 5.344325 3.683379 6.117425 6.829398 4.905827 7.153379 7.920502 6.770252 8.043249 2.422473 8.959191 9.027939 8.296967 1.390305 2.796080 0.000000 6.939989 11.531633 6.322855 4.305197 3.735496 5.949674 7.440526 4.449772 6.751194 9.086915 7.818233 8.444240 2.414299 9.884330 9.617096 9.783720 2.779517 1.395269 2.406901 0.000000 6.734706 11.578398 6.707081 5.340055 4.214203 6.616498 7.721393 5.219018 7.540001 9.052451 7.850741 8.847512 2.803119 9.996246 9.921335 9.544749 2.417446 2.428231 1.396338 1.393596 0.000000 4.683109 6.450504 2.083647 2.664229 3.089454 1.093063 2.549818 2.107982 2.171313 4.847985 3.839829 2.602537 4.387340 4.811439 3.888718 6.248487 5.353962 5.060882 6.651417 6.419764 7.117257 0.000000 5.130463 8.028546 2.681900 3.280375 3.517406 2.157581 3.759587 2.782539 1.092563 6.082726 4.860626 4.226499 4.691433 6.327000 5.557129 7.345070 5.669879 5.246350 6.901073 6.561040 7.295339 3.072139 0.000000 6.179539 8.300201 3.375850 2.690675 3.971538 2.155585 4.262389 2.749189 1.090609 6.704197 5.591896 4.298058 5.120914 6.664498 5.626889 8.107243 6.326021 5.400690 7.520401 6.766979 7.719492 2.502362 1.778304 0.000000 5.361124 6.893920 2.697408 3.951758 4.415052 2.152698 3.187005 3.467357 1.091034 5.449357 4.493488 3.054552 5.766189 5.312339 4.292380 6.866546 6.722561 6.410496 8.046167 7.790712 8.524476 2.508729 1.778281 1.774076 0.000000 2.856444 7.307150 2.034109 3.146427 1.014495 2.477011 3.072364 1.995619 3.635977 4.784783 3.429180 4.277796 2.067648 5.592531 5.407094 5.674789 2.511027 3.351134 3.897673 4.479870 4.708850 3.163579 3.576343 4.307491 4.336361 0.000000 4.865796 4.848905 2.715232 4.777138 4.878329 2.660510 2.155337 4.115410 2.987619 3.919422 3.400347 1.081022 6.259847 3.378193 2.139952 5.422695 7.002364 7.115404 8.369229 8.464765 9.029767 2.178921 3.855490 3.564311 2.410707 4.578666 0.000000 5.613409 2.829133 4.572464 7.080095 6.854495 4.967469 3.388553 6.337001 5.400684 3.424135 3.849497 2.145360 8.166596 2.146418 1.082163 4.673968 8.642233 9.168954 9.985639 10.443404 10.822002 4.417727 6.161684 6.007346 4.686970 6.348409 2.461310 0.000000 3.886401 2.932130 5.577384 8.997110 7.465652 6.891510 4.481508 7.825922 7.642896 2.143253 3.273229 4.821117 8.405327 2.825969 4.144826 1.093219 8.097362 9.772628 9.224051 10.716306 10.483839 6.959721 7.812286 8.648079 7.257393 6.508372 5.875517 4.878595 0.000000 3.871215 2.938427 5.582022 8.646582 7.115184 6.777797 4.478424 7.531409 7.812591 2.144078 3.268495 4.823124 7.934103 2.828842 4.146985 1.093211 7.570409 9.267191 8.623682 10.136657 9.861864 6.670498 8.122564 8.728255 7.567470 6.227980 5.884295 4.884095 1.760022 0.000000 2.588095 4.133495 4.918307 8.117604 6.309537 6.283367 4.096914 6.917290 7.243215 2.163684 2.693721 4.875569 7.055845 3.438976 4.612205 1.086620 6.567408 8.446057 7.605206 9.265977 8.908318 6.462933 7.325760 8.242931 7.110472 5.330937 5.941840 5.555969 1.767103 1.767322 0.000000 3.372802 8.448998 4.151992 4.805620 2.592571 4.719035 4.886808 3.929789 5.862295 5.814124 4.669541 6.179994 2.155869 6.909676 7.079752 6.202477 1.085092 3.404379 2.150859 3.864606 3.401115 5.284880 5.661887 6.474809 6.580131 2.261137 6.660321 8.088384 7.106920 6.614423 5.534819 0.000000 6.561898 10.598727 5.096056 2.301644 2.740197 4.335037 6.294513 2.817279 4.950713 8.332069 7.019406 7.084863 2.156452 8.893708 8.364468 9.309578 3.403852 1.078524 3.874572 2.150510 3.402924 4.762939 4.897655 4.778060 6.018449 3.731776 6.886930 9.075802 10.190472 9.728815 8.991040 4.299448 0.000000 5.679656 10.715411 6.559621 6.357212 4.538226 6.923756 7.340233 5.823121 7.995050 8.131150 7.081192 8.603194 3.400566 9.264871 9.485860 8.312491 2.141740 3.880088 1.084045 3.393459 2.156666 7.455052 7.715360 8.443575 8.831347 4.567815 9.035470 10.478884 9.222795 8.599122 7.527190 2.467333 4.958587 0.000000 7.988424 12.471603 7.186635 4.748357 4.615612 6.660346 8.335499 5.130357 7.346883 10.077654 8.801243 9.266194 3.391630 10.816658 10.470934 10.821632 3.863762 2.141113 3.392479 1.084272 2.151776 7.086272 7.168433 7.219521 8.415145 5.439495 9.195741 11.249864 11.755950 11.164212 10.329128 4.948844 2.462025 4.294670 0.000000 7.665801 12.544759 7.780195 6.349939 5.297755 7.698174 8.775988 6.289268 8.604678 10.018660 8.849394 9.911116 3.886829 10.994842 10.961804 10.430625 3.400230 3.409241 2.157289 2.155180 1.083713 8.185595 8.336639 8.757365 9.597669 5.771580 10.105547 11.867120 11.372582 10.712654 9.748608 4.297364 4.296376 2.490628 2.484534 0.000000 C16H15Cl2NO2 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 0 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7516,-1.7843,1.0643;5.698,-.4063,-.8896;.1834,.9814,.6924;-2.7419,2.5745,-.5766;-2.2667,.4205,.0723;-.5243,2.1309,.1846;1.46,.715,.2906;-1.9659,1.7195,-.141;-.4909,3.2639,1.2018;3.2056,-1.01,.0883;1.9079,-.61,.4325;2.3356,1.6756,-.2096;-3.4755,-.276,-.1529;4.0411,-.0025,-.4191;3.6276,1.3119,-.571;3.7044,-2.4214,.2322;-3.4309,-1.6725,-.0267;-4.6867,.3519,-.4692;-4.5804,-2.4308,-.2184;-5.8313,-.4227,-.6604;-5.7896,-1.8103,-.5384;-.0877,2.4432,-.7675;-.9419,2.9372,2.1418;-1.0432,4.1239,.8212;.5418,3.563,1.3873;-1.4888,-.1401,.4037;2.0259,2.7066,-.3084;4.3089,2.0574,-.9599;4.5768,-2.4488,.8904;4.0191,-2.8131,-.7387;2.9478,-3.0862,.6401;-2.4925,-2.158,.2205;-4.7361,1.4254,-.5612;-4.5292,-3.509,-.1175;-6.7644,.0728,-.9046;-6.6855,-2.4011,-.6889; 0.5089476 0.1222009 0.1039471 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= 568 RedAO= T EigKep= 1.11D-06 NBF= 568 NBsUse= 566 1.00D-06 EigRej= 6.62D-07 NBFU= 566 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= 574 574 574 574 574 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1744.67503950562 -1744.67503951 1 1.738945476040e+03 -7.800007589774e+03 2.469288273504e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323915834 LenY= 11323568324 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 4.7764 259.58 0.0198 0.000 82 87 -0.27107 83 85 -0.20242 83 86 -0.25525 84 85 0.39716 84 86 0.37820 -1744.49951126 2 Singlet-A 4.9062 252.71 0.0252 0.000 80 85 0.18243 82 87 0.11353 83 85 -0.21151 83 86 0.21826 84 85 0.44404 84 86 -0.37134 3 Singlet-A 4.9548 250.23 0.0481 0.000 81 85 0.33901 81 86 -0.13460 83 85 -0.14595 83 88 0.41919 84 85 -0.14621 84 88 0.36218 4 Singlet-A 5.0399 246.00 0.4569 0.000 81 85 0.11220 83 85 0.58859 83 88 0.12134 84 85 0.28499 84 88 0.10387 5 Singlet-A 5.1417 241.13 0.0002 0.000 83 89 -0.36971 84 89 0.56525 6 Singlet-A 5.1935 238.73 0.0408 0.000 83 86 0.58668 84 86 0.37957 7 Singlet-A 5.3702 230.87 0.0872 0.000 82 85 0.13433 82 86 0.19944 84 87 0.63790 8 Singlet-A 5.4176 228.85 0.0256 0.000 80 85 0.10204 82 85 -0.10154 82 86 -0.12579 83 87 0.65409 84 87 0.10832 9 Singlet-A 5.4372 228.03 0.0035 0.000 80 85 -0.24281 83 87 0.11265 83 88 -0.35854 84 88 0.49566 10 Singlet-A 5.4788 226.30 0.0074 0.000 80 85 0.52240 80 86 -0.17154 83 88 -0.22889 84 85 -0.13841 84 88 0.21863 PT12983.800S 2024-09-12T15:14:51.000 -101.56425 -101.55939 -19.17248 -19.11147 -14.36290 -10.29433 -10.26008 -10.25074 -10.24761 -10.24138 -10.23025 -10.21474 -10.19343 -10.18901 -10.18020 -10.17930 -10.17868 -10.17698 -10.17430 -10.16959 -10.16538 -9.47900 -9.47403 -7.24352 -7.23847 -7.23393 -7.23341 -7.22899 -7.22855 -1.09203 -1.05819 -0.95688 -0.91389 -0.87912 -0.85901 -0.83476 -0.79978 -0.78231 -0.75621 -0.75367 -0.73039 -0.70169 -0.67276 -0.63938 -0.62444 -0.61387 -0.60333 -0.57335 -0.55439 -0.54755 -0.52467 -0.50313 -0.49555 -0.49057 -0.46528 -0.45951 -0.45463 -0.44618 -0.44369 -0.43725 -0.43274 -0.43008 -0.42443 -0.41758 -0.40280 -0.39689 -0.39565 -0.38333 -0.37832 -0.37724 -0.37031 -0.36839 -0.35295 -0.35127 -0.34603 -0.32776 -0.32358 -0.31916 -0.31850 -0.28102 -0.26433 -0.26111 -0.23813 -0.23594 -0.03497 -0.03026 -0.02202 -0.02092 -0.01429 0.00544 0.00952 0.01795 0.02064 0.02572 0.03050 0.03298 0.03709 0.04035 0.04324 0.05077 0.05194 0.05505 0.05800 0.06356 0.06776 0.07068 0.07420 0.07475 0.07877 0.08172 0.08358 0.08860 0.09282 0.09454 0.09769 0.10225 0.10491 0.11501 0.11653 0.11791 0.12226 0.12513 0.12837 0.13219 0.13437 0.13455 0.13917 0.14646 0.14904 0.15207 0.15645 0.16045 0.16101 0.16613 0.16946 0.17109 0.17348 0.17695 0.17873 0.18549 0.18762 0.19051 0.19277 0.19331 0.19635 0.19833 0.20307 0.20641 0.20685 0.21042 0.21354 0.21763 0.22078 0.22123 0.22402 0.22782 0.23075 0.23394 0.23676 0.24120 0.24450 0.24609 0.25001 0.25182 0.25349 0.25748 0.25969 0.26280 0.26610 0.26662 0.27271 0.27818 0.28093 0.28303 0.28791 0.29125 0.29216 0.29288 0.29795 0.30141 0.30607 0.30779 0.30798 0.31454 0.31952 0.32086 0.32563 0.32858 0.33253 0.33865 0.34694 0.35332 0.35579 0.35866 0.36133 0.37365 0.38218 0.39181 0.39447 0.39879 0.40925 0.41487 0.42211 0.43359 0.43718 0.44171 0.45489 0.45908 0.46506 0.46993 0.47936 0.48434 0.49244 0.50418 0.51032 0.51858 0.52107 0.52386 0.52614 0.53365 0.54205 0.54502 0.54840 0.55318 0.55717 0.57027 0.57490 0.57868 0.58201 0.59072 0.59648 0.60163 0.60382 0.61251 0.61553 0.62032 0.62157 0.62842 0.63306 0.63907 0.65008 0.65162 0.65786 0.66371 0.66548 0.67590 0.67914 0.68493 0.68749 0.69463 0.70054 0.70642 0.71371 0.71544 0.71841 0.72488 0.72531 0.73819 0.74408 0.74513 0.75342 0.76324 0.77673 0.78980 0.79622 0.80051 0.81935 0.82892 0.83111 0.83622 0.84476 0.85004 0.85508 0.85789 0.86309 0.86666 0.87088 0.87770 0.88140 0.88395 0.89117 0.89969 0.90220 0.90679 0.91555 0.92171 0.92976 0.93510 0.94249 0.95194 0.95559 0.96294 0.97069 0.97607 0.98530 1.00415 1.00755 1.01511 1.02063 1.03150 1.03630 1.04084 1.04501 1.07171 1.07681 1.07842 1.08410 1.10424 1.10933 1.13053 1.14177 1.15290 1.16314 1.16917 1.17577 1.18361 1.22231 1.23297 1.23891 1.24861 1.25766 1.26445 1.27144 1.28335 1.29813 1.31626 1.31875 1.32755 1.34248 1.35357 1.36149 1.37178 1.38913 1.43065 1.44353 1.46483 1.47147 1.47881 1.48641 1.50382 1.50685 1.51448 1.51782 1.53453 1.55181 1.55767 1.56269 1.56597 1.56782 1.57164 1.57334 1.57794 1.58757 1.60107 1.60878 1.61023 1.62998 1.64240 1.64724 1.64983 1.65450 1.66816 1.66910 1.68598 1.70710 1.71874 1.72407 1.73590 1.74627 1.74938 1.75856 1.77277 1.77759 1.78273 1.78398 1.82147 1.84269 1.84803 1.86268 1.86978 1.87455 1.88049 1.89575 1.90235 1.90407 1.91892 1.92475 1.93249 1.95101 1.95502 1.96609 1.96928 1.97431 1.97842 1.98676 1.99573 2.01641 2.02147 2.03423 2.05047 2.05879 2.08233 2.08921 2.10379 2.11296 2.14071 2.15258 2.17220 2.18298 2.19599 2.22199 2.24007 2.24588 2.25595 2.27072 2.28512 2.29331 2.31144 2.32081 2.34662 2.36646 2.37155 2.38483 2.39519 2.39868 2.41783 2.42844 2.44027 2.44785 2.46051 2.47385 2.49359 2.49798 2.51307 2.53091 2.54168 2.55553 2.57667 2.57884 2.58462 2.59199 2.60929 2.63444 2.63572 2.64127 2.66017 2.66521 2.67246 2.68457 2.69006 2.69726 2.71585 2.72626 2.73771 2.75110 2.75481 2.76035 2.77310 2.77655 2.78836 2.78910 2.79238 2.80562 2.81973 2.82082 2.82246 2.83608 2.84383 2.85314 2.87581 2.88338 2.89561 2.90339 2.93335 2.93742 2.94264 2.95099 2.95873 2.97609 3.01655 3.06783 3.07062 3.07814 3.09104 3.10770 3.13065 3.14897 3.16883 3.17410 3.20284 3.22106 3.25693 3.27869 3.31852 3.33432 3.35167 3.36656 3.37679 3.39176 3.43260 3.44899 3.49190 3.51541 3.54112 3.60199 3.62165 3.63080 3.66636 3.78574 3.80188 3.82540 3.82900 3.85066 3.89494 3.91375 3.93108 3.98693 3.99928 4.02773 4.05247 4.09784 4.16065 4.16252 4.18143 4.21096 4.25999 4.34078 4.83220 4.84541 4.84965 5.05730 5.07108 5.15176 5.27689 5.43372 5.73351 5.88820 9.79167 9.84101 23.46971 23.62018 23.81017 23.86545 23.87833 23.90359 23.94985 23.95240 23.96167 23.97899 24.02033 24.03921 24.06498 24.09847 24.15354 24.19319 25.83614 25.94661 26.15732 26.36036 26.62531 26.75733 35.63965 49.95724 50.01911 215.78660 215.84421 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 Cl Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.415808 0.379828 -0.014465 -0.492031 -0.097306 -0.576604 -0.804411 0.488383 -0.431362 0.363291 0.383222 -0.265584 -0.045139 0.218062 -0.682004 -0.957817 -0.112024 0.694102 -0.670843 -0.599248 -0.119456 0.229009 0.182308 0.183601 0.182836 0.341759 0.193590 0.189722 0.197283 0.197247 0.170129 0.182955 0.175352 0.167693 0.167436 0.164682 0.00000 2.4677 -1.1888 0.8464 2.8669 -146.5870 -128.6865 -143.6971 16.6503 -1.5669 2.1933 -6.9301 10.9704 -4.0403 16.6503 -1.5669 2.1933 -79.3533 -21.0242 9.1779 46.3078 -51.0128 1.9777 17.3758 6.0150 12.3049 -17.4115 -10231.4003 -2356.4600 -509.7648 169.7212 165.9244 162.2151 19.6713 -35.1662 -4.4339 -2045.1680 -1929.7011 -501.8518 3.9043 -48.6812 -31.5104 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES ALCAMI 2024-09-12T00:00:00.000 0 Electronic spectrum clomeprop CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1744.6750395 RMSD=3.860e-09 PG=C01 [X(C16H15Cl2N1O2)] 0 -0.8709986561 0.2429572301 2.0037047033 0 -5.5917743688 0.6399449908 -0.7785075771 0 -0.0008318763 -1.1902856045 -0.2982061353 0 3.1085954168 -1.0730450395 -2.0369066769 0 2.3896362295 -0.2360642863 -0.0196999952 0 0.8382704266 -1.4898048958 -1.432301135 0 -1.288296835 -0.7737679109 -0.4739810029 0 2.2350001905 -0.9072680009 -1.1812278125 0 0.9014289766 -2.994340318 -1.6603714669 0 -3.2032123879 0.3877065712 0.54966824 0 -1.8789332326 -0.0677294693 0.5885424527 0 -2.0434601695 -1.0373452626 -1.6141562752 0 3.5220225495 0.4376618397 0.4908991717 0 -3.9132296673 0.1020465396 -0.6271478494 0 -3.3576849469 -0.5913244439 -1.6912634233 0 -3.8536826004 1.1444796965 1.6747261098 0 3.3249694924 1.2209171375 1.6380607891 0 4.8008681508 0.3445775763 -0.0721788651 0 4.3909054105 1.904924674 2.2115265934 0 5.8603135945 1.0382611802 0.5136145452 0 5.6671543387 1.8192753286 1.6515144935 0 0.4611760492 -0.9724758334 -2.3182787212 0 1.2915998032 -3.4924441026 -0.7696680209 0 1.5518684184 -3.2167041071 -2.5070774569 0 -0.0975503199 -3.3774856462 -1.8739004409 0 1.5482470415 -0.175988776 0.5439083715 0 -1.6227338405 -1.5976440592 -2.4373596376 0 -3.9454260044 -0.7953179151 -2.5767147884 0 -4.7399484753 0.6101001081 2.0270032361 0 -4.1846197999 2.1273829343 1.3290495151 0 -3.1829279594 1.286505845 2.5177327468 0 2.334144779 1.2907078405 2.074891094 0 4.967240098 -0.2606574459 -0.9492331517 0 4.2221290252 2.5060880231 3.0976812156 0 6.8467886774 0.9595634703 0.070534852 0 6.4980408177 2.3531542792 2.0976482661 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C16H15Cl2NO2)] 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 0 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.871,.243,2.0037;-5.5918,.6399,-.7785;-.0008,-1.1903,-.2982;3.1086,-1.073,-2.0369;2.3896,-.2361,-.0197;.8383,-1.4898,-1.4323;-1.2883,-.7738,-.474;2.235,-.9073,-1.1812;.9014,-2.9943,-1.6604;-3.2032,.3877,.5497;-1.8789,-.0677,.5885;-2.0435,-1.0373,-1.6142;3.522,.4377,.4909;-3.9132,.102,-.6271;-3.3577,-.5913,-1.6913;-3.8537,1.1445,1.6747;3.325,1.2209,1.6381;4.8009,.3446,-.0722;4.3909,1.9049,2.2115;5.8603,1.0383,.5136;5.6672,1.8193,1.6515;.4612,-.9725,-2.3183;1.2916,-3.4924,-.7697;1.5519,-3.2167,-2.5071;-.0975,-3.3775,-1.8739;1.5482,-.176,.5439;-1.6227,-1.5976,-2.4374;-3.9454,-.7953,-2.5767;-4.7399,.6101,2.027;-4.1846,2.1274,1.3291;-3.1829,1.2865,2.5177;2.3341,1.2907,2.0749;4.9672,-.2607,-.9492;4.2221,2.5061,3.0977;6.8468,.9596,.0705;6.498,2.3532,2.0976; 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 clomeprop CONF5 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1096 A 970 A 970 1417 1096 84 84 1847.1255765971 36 36 36 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 -0.0383437424 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.493999 0.000000 2.847836 5.902463 0.000000 5.821990 8.956246 3.564458 0.000000 3.867217 8.065116 2.588907 2.299252 0.000000 4.210725 6.805054 1.442212 2.386129 2.444186 0.000000 2.710497 4.539960 1.364533 4.675999 3.744688 2.439954 0.000000 4.595002 7.988395 2.420490 1.234033 1.350398 1.534028 3.596059 0.000000 5.200678 7.493157 2.433964 2.950379 3.537605 1.523034 3.336669 2.522670 0.000000 2.752162 2.744614 3.669358 6.975893 5.656255 4.877175 2.462475 5.852104 5.759392 0.000000 1.764977 4.019306 2.360873 5.725302 4.314972 3.672779 1.405809 4.556464 4.620939 1.400946 0.000000 4.012824 4.012748 2.434635 5.169494 4.778774 2.922698 1.392747 4.302275 3.536147 2.838650 2.412282 0.000000 4.650282 9.203999 3.960228 2.973711 1.413123 3.823134 5.053487 2.502253 4.824325 6.725677 5.425429 6.130375 0.000000 4.024476 1.769112 4.133422 7.257705 6.341091 5.075334 2.771423 6.255114 5.816881 1.403789 2.375940 2.401757 7.526330 0.000000 4.531272 2.709299 3.683453 6.493405 5.996002 4.298880 2.407785 5.624774 4.890347 2.450334 2.767377 1.389988 7.290475 1.386267 0.000000 3.133269 3.048586 4.918135 8.195544 6.614833 6.213493 3.857178 7.031230 7.131886 1.503852 2.559078 4.342121 7.503470 2.527615 3.819544 0.000000 4.323916 9.256654 4.541364 4.337565 2.397043 4.791535 5.451763 3.696700 5.875508 6.670532 5.462847 6.670585 1.402961 7.666457 7.682870 7.179153 0.000000 6.040670 10.420804 5.046109 2.955266 2.480713 4.573519 6.204037 3.062807 5.373672 8.028316 6.725050 7.150681 1.400417 8.735119 8.370146 8.865256 2.423049 0.000000 5.522043 10.497351 5.930130 5.344325 3.683379 6.117425 6.829398 4.905827 7.153379 7.920502 6.770252 8.043249 2.422473 8.959191 9.027939 8.296967 1.390305 2.796080 0.000000 6.939989 11.531633 6.322855 4.305197 3.735496 5.949674 7.440526 4.449772 6.751194 9.086915 7.818233 8.444240 2.414299 9.884330 9.617096 9.783720 2.779517 1.395269 2.406901 0.000000 6.734706 11.578398 6.707081 5.340055 4.214203 6.616498 7.721393 5.219018 7.540001 9.052451 7.850741 8.847512 2.803119 9.996246 9.921335 9.544749 2.417446 2.428231 1.396338 1.393596 0.000000 4.683109 6.450504 2.083647 2.664229 3.089454 1.093063 2.549818 2.107982 2.171313 4.847985 3.839829 2.602537 4.387340 4.811439 3.888718 6.248487 5.353962 5.060882 6.651417 6.419764 7.117257 0.000000 5.130463 8.028546 2.681900 3.280375 3.517406 2.157581 3.759587 2.782539 1.092563 6.082726 4.860626 4.226499 4.691433 6.327000 5.557129 7.345070 5.669879 5.246350 6.901073 6.561040 7.295339 3.072139 0.000000 6.179539 8.300201 3.375850 2.690675 3.971538 2.155585 4.262389 2.749189 1.090609 6.704197 5.591896 4.298058 5.120914 6.664498 5.626889 8.107243 6.326021 5.400690 7.520401 6.766979 7.719492 2.502362 1.778304 0.000000 5.361124 6.893920 2.697408 3.951758 4.415052 2.152698 3.187005 3.467357 1.091034 5.449357 4.493488 3.054552 5.766189 5.312339 4.292380 6.866546 6.722561 6.410496 8.046167 7.790712 8.524476 2.508729 1.778281 1.774076 0.000000 2.856444 7.307150 2.034109 3.146427 1.014495 2.477011 3.072364 1.995619 3.635977 4.784783 3.429180 4.277796 2.067648 5.592531 5.407094 5.674789 2.511027 3.351134 3.897673 4.479870 4.708850 3.163579 3.576343 4.307491 4.336361 0.000000 4.865796 4.848905 2.715232 4.777138 4.878329 2.660510 2.155337 4.115410 2.987619 3.919422 3.400347 1.081022 6.259847 3.378193 2.139952 5.422695 7.002364 7.115404 8.369229 8.464765 9.029767 2.178921 3.855490 3.564311 2.410707 4.578666 0.000000 5.613409 2.829133 4.572464 7.080095 6.854495 4.967469 3.388553 6.337001 5.400684 3.424135 3.849497 2.145360 8.166596 2.146418 1.082163 4.673968 8.642233 9.168954 9.985639 10.443404 10.822002 4.417727 6.161684 6.007346 4.686970 6.348409 2.461310 0.000000 3.886401 2.932130 5.577384 8.997110 7.465652 6.891510 4.481508 7.825922 7.642896 2.143253 3.273229 4.821117 8.405327 2.825969 4.144826 1.093219 8.097362 9.772628 9.224051 10.716306 10.483839 6.959721 7.812286 8.648079 7.257393 6.508372 5.875517 4.878595 0.000000 3.871215 2.938427 5.582022 8.646582 7.115184 6.777797 4.478424 7.531409 7.812591 2.144078 3.268495 4.823124 7.934103 2.828842 4.146985 1.093211 7.570409 9.267191 8.623682 10.136657 9.861864 6.670498 8.122564 8.728255 7.567470 6.227980 5.884295 4.884095 1.760022 0.000000 2.588095 4.133495 4.918307 8.117604 6.309537 6.283367 4.096914 6.917290 7.243215 2.163684 2.693721 4.875569 7.055845 3.438976 4.612205 1.086620 6.567408 8.446057 7.605206 9.265977 8.908318 6.462933 7.325760 8.242931 7.110472 5.330937 5.941840 5.555969 1.767103 1.767322 0.000000 3.372802 8.448998 4.151992 4.805620 2.592571 4.719035 4.886808 3.929789 5.862295 5.814124 4.669541 6.179994 2.155869 6.909676 7.079752 6.202477 1.085092 3.404379 2.150859 3.864606 3.401115 5.284880 5.661887 6.474809 6.580131 2.261137 6.660321 8.088384 7.106920 6.614423 5.534819 0.000000 6.561898 10.598727 5.096056 2.301644 2.740197 4.335037 6.294513 2.817279 4.950713 8.332069 7.019406 7.084863 2.156452 8.893708 8.364468 9.309578 3.403852 1.078524 3.874572 2.150510 3.402924 4.762939 4.897655 4.778060 6.018449 3.731776 6.886930 9.075802 10.190472 9.728815 8.991040 4.299448 0.000000 5.679656 10.715411 6.559621 6.357212 4.538226 6.923756 7.340233 5.823121 7.995050 8.131150 7.081192 8.603194 3.400566 9.264871 9.485860 8.312491 2.141740 3.880088 1.084045 3.393459 2.156666 7.455052 7.715360 8.443575 8.831347 4.567815 9.035470 10.478884 9.222795 8.599122 7.527190 2.467333 4.958587 0.000000 7.988424 12.471603 7.186635 4.748357 4.615612 6.660346 8.335499 5.130357 7.346883 10.077654 8.801243 9.266194 3.391630 10.816658 10.470934 10.821632 3.863762 2.141113 3.392479 1.084272 2.151776 7.086272 7.168433 7.219521 8.415145 5.439495 9.195741 11.249864 11.755950 11.164212 10.329128 4.948844 2.462025 4.294670 0.000000 7.665801 12.544759 7.780195 6.349939 5.297755 7.698174 8.775988 6.289268 8.604678 10.018660 8.849394 9.911116 3.886829 10.994842 10.961804 10.430625 3.400230 3.409241 2.157289 2.155180 1.083713 8.185595 8.336639 8.757365 9.597669 5.771580 10.105547 11.867120 11.372582 10.712654 9.748608 4.297364 4.296376 2.490628 2.484534 0.000000 C16H15Cl2NO2 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 0 309.08269999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7516,-1.7843,1.0643;5.698,-.4063,-.8896;.1834,.9814,.6924;-2.7419,2.5745,-.5766;-2.2667,.4205,.0723;-.5243,2.1309,.1846;1.46,.715,.2906;-1.9659,1.7195,-.141;-.4909,3.2639,1.2018;3.2056,-1.01,.0883;1.9079,-.61,.4325;2.3356,1.6756,-.2096;-3.4755,-.276,-.1529;4.0411,-.0025,-.4191;3.6276,1.3119,-.571;3.7044,-2.4214,.2322;-3.4309,-1.6725,-.0267;-4.6867,.3519,-.4692;-4.5804,-2.4308,-.2184;-5.8313,-.4227,-.6604;-5.7896,-1.8103,-.5384;-.0877,2.4432,-.7675;-.9419,2.9372,2.1418;-1.0432,4.1239,.8212;.5418,3.563,1.3873;-1.4888,-.1401,.4037;2.0259,2.7066,-.3084;4.3089,2.0574,-.9599;4.5768,-2.4488,.8904;4.0191,-2.8131,-.7387;2.9478,-3.0862,.6401;-2.4925,-2.158,.2205;-4.7361,1.4254,-.5612;-4.5292,-3.509,-.1175;-6.7644,.0728,-.9046;-6.6855,-2.4011,-.6889; 0.5089476 0.1222009 0.1039471 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= 970 RedAO= T EigKep= 1.17D-06 NBF= 970 NBsUse= 965 1.00D-06 EigRej= 9.55D-07 NBFU= 965 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= 1062 1062 1062 1062 1062 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1744.67956280364 -1744.74138149418 -0.061818690542 -1744.74135886708 0.000022627101 -1744.74172179237 -0.000362925289 -1744.74175872493 -0.000036932566 -1744.74176204828 -0.000003323352 -1744.74176237052 -0.000000322231 -1744.74176238819 -0.000000017673 -1744.74176239206 -0.000000003867 -1744.74176239255 -0.000000000490 -1744.74176239259 -0.000000000042 -1744.74176239 11 1.738658915713e+03 -7.800114720256e+03 2.469615241425e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322199666 LenY= 11320997354 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. PT11533.600S 2024-09-12T16:00:49.000 -101.56206 -101.55713 -19.17159 -19.11007 -14.36120 -10.29110 -10.25754 -10.24841 -10.24529 -10.23911 -10.22839 -10.21289 -10.19150 -10.18696 -10.17869 -10.17792 -10.17731 -10.17552 -10.17291 -10.16789 -10.16386 -9.47684 -9.47185 -7.24065 -7.23558 -7.23217 -7.23163 -7.22720 -7.22676 -1.08849 -1.05428 -0.95434 -0.91054 -0.87561 -0.85703 -0.83200 -0.79747 -0.78018 -0.75456 -0.75190 -0.72826 -0.69980 -0.67110 -0.63726 -0.62266 -0.61170 -0.60143 -0.57155 -0.55259 -0.54525 -0.52265 -0.50087 -0.49395 -0.48878 -0.46404 -0.45797 -0.45278 -0.44517 -0.44204 -0.43583 -0.43090 -0.42927 -0.42310 -0.41587 -0.40176 -0.39573 -0.39459 -0.38205 -0.37712 -0.37649 -0.36960 -0.36717 -0.35180 -0.34997 -0.34506 -0.32647 -0.32296 -0.31804 -0.31775 -0.27991 -0.26406 -0.26028 -0.23758 -0.23512 -0.03492 -0.03071 -0.02273 -0.02131 -0.01508 0.00356 0.00839 0.01659 0.01931 0.02489 0.02822 0.03181 0.03483 0.03903 0.04206 0.04903 0.05045 0.05231 0.05672 0.06160 0.06623 0.06926 0.07256 0.07366 0.07745 0.08054 0.08189 0.08694 0.09114 0.09276 0.09662 0.09981 0.10329 0.11308 0.11552 0.11694 0.11919 0.12273 0.12633 0.13048 0.13165 0.13296 0.13713 0.14345 0.14715 0.14906 0.15244 0.15560 0.15745 0.16269 0.16564 0.16644 0.16808 0.17091 0.17455 0.18121 0.18313 0.18694 0.18807 0.18883 0.19084 0.19349 0.19586 0.19972 0.20211 0.20400 0.20684 0.21097 0.21248 0.21504 0.21785 0.21995 0.22391 0.22662 0.22760 0.23262 0.23426 0.23918 0.24284 0.24425 0.24718 0.24914 0.24928 0.25310 0.25817 0.25975 0.26284 0.26736 0.26977 0.27300 0.27614 0.27767 0.28121 0.28177 0.28389 0.28929 0.29223 0.29547 0.29835 0.30023 0.30419 0.30582 0.31025 0.31143 0.31634 0.31932 0.32319 0.32447 0.32862 0.33279 0.33460 0.34161 0.34557 0.34922 0.35453 0.36130 0.36150 0.36482 0.36900 0.37167 0.37591 0.37999 0.38701 0.39166 0.39432 0.40018 0.40253 0.40547 0.41235 0.41739 0.41946 0.42296 0.42569 0.43005 0.43181 0.43695 0.44037 0.44453 0.44692 0.44936 0.45210 0.45572 0.46048 0.46281 0.47135 0.47196 0.47486 0.48410 0.48908 0.49120 0.49549 0.49854 0.50102 0.51112 0.51802 0.52111 0.52556 0.52983 0.53296 0.53815 0.53931 0.54518 0.54660 0.55461 0.55586 0.56295 0.56609 0.57166 0.57361 0.57653 0.57795 0.58250 0.58997 0.59071 0.59418 0.59672 0.59791 0.60045 0.60363 0.60708 0.61043 0.61481 0.62216 0.62290 0.62505 0.62940 0.63457 0.63559 0.63801 0.64109 0.64417 0.64895 0.65492 0.65714 0.65777 0.66371 0.66834 0.67416 0.67732 0.68430 0.68498 0.68930 0.69263 0.69871 0.70816 0.71068 0.71391 0.72497 0.72639 0.73066 0.73206 0.73764 0.74216 0.74750 0.75841 0.76370 0.76928 0.77051 0.77274 0.78017 0.79099 0.79506 0.80135 0.80883 0.81126 0.81676 0.82327 0.82656 0.83022 0.83523 0.84214 0.84644 0.85124 0.85737 0.86834 0.87388 0.88467 0.89317 0.89561 0.89864 0.90355 0.91449 0.91984 0.92536 0.93328 0.94150 0.94258 0.94929 0.95448 0.96121 0.97224 0.97827 0.98320 0.99089 0.99472 1.00197 1.01023 1.01788 1.02512 1.03043 1.03922 1.04174 1.04457 1.05757 1.07139 1.07661 1.08395 1.08813 1.09860 1.10004 1.10412 1.11392 1.11778 1.12275 1.12440 1.13207 1.13973 1.14344 1.14651 1.14970 1.15236 1.15877 1.16098 1.16168 1.16730 1.17493 1.17988 1.18377 1.18661 1.19138 1.19185 1.19816 1.20021 1.20500 1.21090 1.21839 1.22494 1.23079 1.23179 1.23642 1.23750 1.24065 1.24889 1.25068 1.25932 1.26207 1.26868 1.27297 1.27782 1.28009 1.28387 1.28951 1.29146 1.29610 1.30460 1.30780 1.30975 1.31370 1.32164 1.32403 1.32858 1.32951 1.33368 1.34034 1.34401 1.34739 1.35397 1.36165 1.36911 1.37032 1.37189 1.37618 1.38149 1.38301 1.39686 1.40119 1.40400 1.40962 1.41376 1.41881 1.42297 1.43061 1.43486 1.43844 1.44285 1.45095 1.46261 1.46388 1.47354 1.47582 1.47725 1.48364 1.48793 1.49195 1.50172 1.50820 1.50993 1.51146 1.51752 1.52496 1.52769 1.53301 1.54281 1.54881 1.55571 1.56441 1.57820 1.57918 1.59021 1.59932 1.60452 1.61341 1.61907 1.62077 1.63331 1.63894 1.64555 1.66161 1.66986 1.67672 1.69130 1.69615 1.70149 1.70644 1.72307 1.73505 1.74641 1.75580 1.76936 1.78286 1.78534 1.80930 1.81966 1.82834 1.84090 1.84743 1.86011 1.87604 1.88513 1.89167 1.89406 1.90708 1.91936 1.92254 1.92523 1.93667 1.95161 1.97694 1.98585 1.98815 2.00475 2.00775 2.01277 2.01465 2.02417 2.02688 2.03247 2.04412 2.04585 2.04985 2.06158 2.06593 2.07344 2.08283 2.09149 2.10479 2.11567 2.11981 2.12474 2.13724 2.14659 2.15170 2.15610 2.16234 2.16522 2.18292 2.19463 2.20074 2.20352 2.22223 2.22590 2.25054 2.25117 2.26000 2.28079 2.28207 2.30947 2.31302 2.32600 2.33654 2.33866 2.35607 2.36106 2.36736 2.38313 2.39396 2.40619 2.41560 2.42998 2.44652 2.46351 2.46795 2.47535 2.48234 2.49269 2.50511 2.51647 2.53480 2.54367 2.54758 2.56394 2.57343 2.60121 2.61490 2.62553 2.63828 2.64319 2.67781 2.69628 2.71152 2.71418 2.73274 2.73871 2.75481 2.76237 2.77176 2.78792 2.79194 2.79831 2.80181 2.80220 2.81132 2.81399 2.82159 2.82812 2.83619 2.83925 2.84616 2.85002 2.85657 2.85786 2.86134 2.87099 2.87949 2.88427 2.88904 2.89485 2.89692 2.90117 2.91264 2.91709 2.92324 2.92996 2.93884 2.94549 2.95076 2.95692 2.96058 2.97251 2.98323 2.99272 3.00334 3.00842 3.02936 3.03290 3.05591 3.05659 3.06665 3.06881 3.09020 3.10167 3.11381 3.11431 3.12370 3.15072 3.16002 3.16974 3.18749 3.19667 3.20444 3.21361 3.22142 3.22545 3.22809 3.23003 3.24306 3.24512 3.25257 3.25645 3.26287 3.26606 3.27349 3.28755 3.29504 3.29927 3.30181 3.31384 3.32231 3.33415 3.35256 3.36085 3.37024 3.37300 3.37978 3.38617 3.39316 3.39833 3.40210 3.41139 3.42200 3.43541 3.44066 3.45635 3.47095 3.49012 3.49914 3.50727 3.51812 3.53427 3.54305 3.55326 3.57238 3.58005 3.58569 3.58980 3.60033 3.60843 3.61379 3.61630 3.62287 3.63963 3.65113 3.66791 3.67836 3.69255 3.70425 3.71144 3.72665 3.74093 3.74240 3.74863 3.75887 3.75976 3.77361 3.78333 3.79795 3.80002 3.80584 3.81232 3.82742 3.84346 3.85144 3.88886 3.90279 3.92221 3.93290 3.94073 3.96229 3.98151 3.99763 4.00940 4.01787 4.05341 4.07678 4.09494 4.10232 4.10857 4.12295 4.14473 4.14957 4.16469 4.17835 4.18054 4.20110 4.20366 4.20650 4.22197 4.22888 4.24639 4.27267 4.27716 4.28044 4.28760 4.30100 4.31102 4.31817 4.32335 4.33079 4.33313 4.33906 4.35165 4.35781 4.36846 4.37186 4.38195 4.38517 4.38779 4.39671 4.40874 4.43833 4.44790 4.45142 4.46164 4.47352 4.48250 4.49054 4.52224 4.53854 4.54106 4.54391 4.55798 4.56361 4.57251 4.58006 4.59727 4.63667 4.63781 4.65572 4.65955 4.67430 4.67665 4.69250 4.71369 4.72106 4.73115 4.73978 4.76241 4.77012 4.79363 4.81116 4.82909 4.86194 4.88220 4.91489 4.91866 4.93915 5.00462 5.01220 5.02884 5.07032 5.11846 5.13866 5.15303 5.16805 5.19024 5.21303 5.21521 5.23424 5.23865 5.26189 5.27188 5.28053 5.29905 5.32516 5.34090 5.36493 5.39413 5.40458 5.43793 5.47103 5.47226 5.50178 5.55126 5.60876 5.61625 5.63792 5.67004 5.68598 5.69743 5.76800 5.77313 5.78829 5.79422 5.81111 5.83285 5.86441 5.87899 5.90165 5.91466 5.92567 5.95653 5.99254 6.01115 6.04388 6.06250 6.10928 6.20034 6.27606 6.29356 6.37615 6.42197 6.49824 6.63159 6.65636 6.79738 6.83488 7.00421 7.08264 7.08572 7.10080 7.12006 7.12647 7.13757 7.14461 7.15665 7.18458 7.20027 7.20914 7.24560 7.26255 7.27274 7.29671 7.29870 7.30418 7.31419 7.32038 7.32275 7.34183 7.35563 7.37607 7.38053 7.39545 7.41804 7.43264 7.44184 7.45086 7.46133 7.47339 7.50317 7.51724 7.54293 7.57740 7.59020 7.61642 7.62001 7.62329 7.64077 7.65203 7.66557 7.67123 7.75300 7.75797 7.85142 7.85538 7.85937 7.86601 7.90760 7.91323 7.92898 7.93516 7.94707 7.96179 7.97689 7.98230 8.01821 8.07169 8.08380 8.10287 8.11427 8.17685 8.18811 8.26214 8.28166 8.28850 8.29614 8.33811 8.34642 8.43201 8.44722 8.46503 8.50839 8.55922 8.60004 8.62595 8.76679 9.33818 9.38200 10.05229 10.10209 10.35436 10.63539 10.83895 11.23232 11.40714 14.41376 14.47611 14.50220 14.52592 14.66189 14.66441 14.83360 15.04170 15.08723 15.10198 23.99791 24.08124 24.32077 24.44816 24.49546 24.89941 24.94378 24.94467 24.98585 25.12492 25.33686 25.35048 25.36687 25.40921 25.74956 25.79013 26.03517 26.27978 26.87433 27.24109 28.26123 28.50095 36.17175 50.28785 50.43234 216.06622 216.13347 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 Cl Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.382400 -0.375501 -0.606355 -0.893637 -0.936090 0.396509 0.316969 0.777643 -0.454403 0.213721 0.263465 -0.258745 0.718253 0.521439 -0.317092 -0.687321 -0.660255 -0.046674 0.038594 0.030305 -0.480338 0.202953 0.180478 0.179647 0.169547 0.356004 0.175858 0.165301 0.195297 0.196244 0.165554 0.188815 0.180853 0.153933 0.152427 0.159001 -0.00000 2.3950 -1.1897 0.9147 2.8263 -147.0178 -128.8602 -142.9919 16.4230 -1.4262 2.2865 -7.3945 10.7631 -3.3686 16.4230 -1.4262 2.2865 -79.3915 -21.1229 9.2644 46.3513 -49.6274 3.4870 17.3785 6.0231 12.1785 -17.2049 -10258.8959 -2359.7506 -507.3958 166.1516 167.1174 157.9676 19.7743 -34.7054 -4.5206 -2046.3594 -1923.3461 -500.7501 3.6583 -47.9393 -31.5452 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES ALCAMI 2024-09-12T00:00:00.000 0 Single Point clomeprop CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1744.7417624 RMSD=8.908e-09 Dipole=-0.9955546,-0.0285041,0.4944811 Quadrupole=-8.002037,4.0273639,3.9746732,5.8212855,8.8396966,6.5812569 PG=C01 [X(C16H15Cl2N1O2)] 0 -0.8709986561 0.2429572301 2.0037047033 0 -5.5917743688 0.6399449908 -0.7785075771 0 -0.0008318763 -1.1902856045 -0.2982061353 0 3.1085954168 -1.0730450395 -2.0369066769 0 2.3896362295 -0.2360642863 -0.0196999952 0 0.8382704266 -1.4898048958 -1.432301135 0 -1.288296835 -0.7737679109 -0.4739810029 0 2.2350001905 -0.9072680009 -1.1812278125 0 0.9014289766 -2.994340318 -1.6603714669 0 -3.2032123879 0.3877065712 0.54966824 0 -1.8789332326 -0.0677294693 0.5885424527 0 -2.0434601695 -1.0373452626 -1.6141562752 0 3.5220225495 0.4376618397 0.4908991717 0 -3.9132296673 0.1020465396 -0.6271478494 0 -3.3576849469 -0.5913244439 -1.6912634233 0 -3.8536826004 1.1444796965 1.6747261098 0 3.3249694924 1.2209171375 1.6380607891 0 4.8008681508 0.3445775763 -0.0721788651 0 4.3909054105 1.904924674 2.2115265934 0 5.8603135945 1.0382611802 0.5136145452 0 5.6671543387 1.8192753286 1.6515144935 0 0.4611760492 -0.9724758334 -2.3182787212 0 1.2915998032 -3.4924441026 -0.7696680209 0 1.5518684184 -3.2167041071 -2.5070774569 0 -0.0975503199 -3.3774856462 -1.8739004409 0 1.5482470415 -0.175988776 0.5439083715 0 -1.6227338405 -1.5976440592 -2.4373596376 0 -3.9454260044 -0.7953179151 -2.5767147884 0 -4.7399484753 0.6101001081 2.0270032361 0 -4.1846197999 2.1273829343 1.3290495151 0 -3.1829279594 1.286505845 2.5177327468 0 2.334144779 1.2907078405 2.074891094 0 4.967240098 -0.2606574459 -0.9492331517 0 4.2221290252 2.5060880231 3.0976812156 0 6.8467886774 0.9595634703 0.070534852 0 6.4980408177 2.3531542792 2.0976482661