Gaussian 16 GINC-IRENE3747 ZOUBRITL F_H-H+ ES64L-G16RevC.01 13-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 105.86560320000001 1 1 AuxInfo=1/0/N:8,1,3,14,6,15,5,4/CRV:2.3,3.3,4.3/rA:15nC3HC3NNBHCHHHHHC3F/rB:s1;s1;s1;s3;s3;s5;s4;s8;s8;s8;s6;s6;s4s5;s14;/rC:2.6444,1.5898,1.0696;2.6023,2.1074,2.014;3.2414,.4073,.7564;2.0408,2.104,-.056;2.9728,.2288,-.614;4.0252,-.5484,1.6512;3.2824,-.5578,-1.1627;1.2963,3.3543,-.1555;1.805,4.0426,-.8317;.2808,3.1593,-.5013;1.2454,3.7998,.8348;4.1634,-.2553,2.795;4.4746,-1.5548,1.2002;2.2572,1.2489,-1.0807;1.8245,1.4025,-2.3503; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=F_H-H+.log nprocshared=64 mem=60GB chk=F_H-H+.chk # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm p 1/6=300,8=5,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=5,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=5,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 F_H-H+ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 3 4 4 5 5 6 6 8 8 8 14 2 3 4 5 6 8 14 7 14 12 13 9 10 11 15 1.0777 1.3612 1.3769 1.4078 1.5259 1.4585 1.3521 1.0079 1.3306 1.1888 1.191 1.0908 1.0904 1.087 1.35 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 1 1 8 3 3 7 3 3 12 4 4 4 9 9 10 4 4 5 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 14 14 14 3 4 4 5 6 6 8 14 14 7 14 14 12 13 13 9 10 11 10 11 11 5 15 15 129.498 121.3209 109.1811 104.507 129.3745 126.1172 126.8445 108.254 124.9011 124.7769 110.2958 124.9267 118.0078 120.0666 121.9253 110.1925 110.1034 108.2459 110.5236 109.1431 108.5779 107.7621 126.119 126.119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 1 14 14 14 1 1 8 8 3 3 7 7 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 14 14 5 6 5 6 8 14 8 14 7 14 7 14 12 13 12 13 9 10 11 9 10 11 5 15 5 15 4 15 4 15 -179.9827 0.4242 0.0709 -179.5222 0.2181 179.9633 -179.8303 -0.0851 179.7244 -0.033 -0.665 179.5776 -0.2913 179.5183 -179.8037 0.006 116.1518 -121.6804 -3.1328 -63.5531 58.6147 177.1623 0.0625 -179.9375 179.8139 -0.1861 -0.0182 179.9818 -179.7752 0.2248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00955 0.01056 0.01625 0.02005 0.02300 0.02338 0.02752 0.04756 0.05381 0.07557 0.07852 0.14295 0.15972 0.15999 0.16024 0.16045 0.16208 0.16568 0.23489 0.23912 0.24700 0.25063 0.25339 0.25505 0.29510 0.29827 0.34722 0.34775 0.35149 0.36305 0.37262 0.41580 0.45070 0.46381 0.49988 0.54348 0.56523 0.62243 -1.74386072e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.03678 2.58156 2.60201 2.65073 2.90269 2.77473 2.51518 1.91214 2.48289 2.24364 2.24672 2.05752 2.05656 2.05359 2.42913 2.26162 2.11735 1.90421 1.82755 2.26344 2.19219 2.22721 1.86468 2.19130 2.20307 1.89910 2.18101 2.05385 2.09076 2.13857 1.91303 1.91128 1.87868 1.92906 1.91836 1.91272 1.92923 2.16253 2.19143 -3.13971 0.00275 0.00077 -3.13996 -0.00109 3.13837 3.14150 -0.00222 -3.13739 0.00098 0.00338 -3.14143 -0.00108 3.13850 3.14155 -0.00206 2.00075 -2.16348 -0.08524 -1.13833 0.98062 3.05886 0.00289 -3.13864 -3.14078 0.00087 -0.00245 3.13908 3.13597 -0.00568 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 -0.00001 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 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 0.00002 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 -0.00002 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -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 -0.00004 0.00003 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00005 -0.00006 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00013 -0.00002 0.00012 0.00004 -0.00002 0.00005 -0.00001 -0.00017 0.00005 -0.00030 -0.00008 -0.00009 -0.00009 0.00007 0.00007 0.00008 0.00008 0.00008 0.00015 0.00016 0.00015 0.00005 -0.00002 -0.00001 -0.00008 -0.00006 0.00001 0.00015 0.00022 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00013 -0.00002 0.00012 0.00006 -0.00002 0.00006 -0.00002 -0.00018 0.00005 -0.00031 -0.00009 -0.00010 -0.00009 0.00007 0.00008 0.00004 0.00005 0.00004 0.00013 0.00014 0.00014 0.00005 -0.00003 -0.00003 -0.00010 -0.00006 0.00002 0.00016 0.00024 2.03678 2.58155 2.60200 2.65073 2.90267 2.77472 2.51519 1.91214 2.48289 2.24364 2.24672 2.05752 2.05656 2.05359 2.42912 2.26162 2.11735 1.90421 1.82756 2.26340 2.19223 2.22721 1.86468 2.19129 2.20306 1.89911 2.18101 2.05386 2.09082 2.13851 1.91302 1.91129 1.87868 1.92906 1.91836 1.91272 1.92922 2.16252 2.19144 -3.13973 0.00288 0.00075 -3.13983 -0.00103 3.13835 3.14157 -0.00224 -3.13757 0.00103 0.00307 -3.14152 -0.00117 3.13841 -3.14157 -0.00198 2.00079 -2.16343 -0.08520 -1.13820 0.98076 3.05899 0.00294 -3.13867 -3.14081 0.00077 -0.00251 3.13909 3.13614 -0.00544 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.000247 0.000068 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.690372e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 3 4 4 5 5 6 6 8 8 8 14 2 3 4 5 6 8 14 7 14 12 13 9 10 11 15 1.0778 1.3661 1.3769 1.4027 1.536 1.4683 1.331 1.0119 1.3139 1.1873 1.1889 1.0888 1.0883 1.0867 1.2854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 8 3 3 7 3 3 12 4 4 4 9 9 10 4 4 5 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 14 14 14 3 4 4 5 6 6 8 14 14 7 14 14 12 13 13 9 10 11 10 11 11 5 15 15 129.5814 121.3154 109.1032 104.7111 129.6854 125.6035 127.6095 106.8383 125.552 126.2264 108.8107 124.9626 117.677 119.7918 122.5311 109.6084 109.5085 107.6406 110.5268 109.9141 109.591 110.5365 123.9036 125.5599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 1 14 14 14 1 1 8 8 3 3 7 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 14 5 6 5 6 8 14 8 14 7 14 7 14 12 13 12 13 9 10 11 9 10 11 5 15 5 15 4 15 4 -179.8921 0.1575 0.0442 -179.9062 -0.0625 179.8153 179.9949 -0.1273 -179.7594 0.0563 0.1936 -179.9906 -0.0617 179.823 -180.0027 -0.1181 114.6347 -123.9582 -4.8841 -65.2216 56.1855 175.2597 0.1655 -179.831 -179.9535 0.05 -0.1405 179.8559 179.6781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 5 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 9 No pseudopotential on this center. 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105.86560320000001 AuxInfo=1/0/N:8,1,3,14,6,15,5,4/CRV:2.3,3.3,4.3/rA:15nC3HC3NNBHCHHHHHC3F/rB:s1;s1;s1;s3;s3;s5;s4;s8;s8;s8;s6;s6;s4s5;s14;/rC:2.6444,1.5898,1.0696;2.6023,2.1074,2.014;3.2414,.4073,.7564;2.0408,2.104,-.056;2.9728,.2288,-.614;4.0252,-.5483,1.6512;3.2824,-.5578,-1.1627;1.2963,3.3543,-.1555;1.805,4.0426,-.8317;.2808,3.1593,-.5013;1.2454,3.7998,.8348;4.1634,-.2553,2.795;4.4746,-1.5548,1.2002;2.2572,1.2489,-1.0807;1.8245,1.4025,-2.3503; 0.000000 1.077723 0.000000 1.361153 2.209147 0.000000 1.376916 2.144801 2.231633 0.000000 2.189657 3.251536 1.407782 2.167092 0.000000 2.610811 3.034670 1.525901 3.726588 2.615839 0.000000 3.162710 4.202088 2.148538 3.138738 1.007863 2.910388 0.000000 2.536068 2.822530 3.646814 1.458515 3.576203 5.093247 4.501487 0.000000 3.214972 3.532492 4.219079 2.101306 3.994539 5.671953 4.843178 1.090819 0.000000 3.243127 3.580826 4.233214 2.099878 3.980846 5.692110 4.823242 1.090394 1.792443 0.000000 2.626089 2.468935 3.936839 2.074054 4.223070 5.224905 5.208428 1.087031 1.774600 1.768007 0.000000 2.947643 2.937612 2.333495 4.266173 3.643216 1.188775 4.065903 5.473072 6.098134 6.131849 5.366633 0.000000 3.640775 4.192834 2.359622 4.570406 2.954315 1.190988 2.828239 6.003209 6.525855 6.534970 6.263610 2.080635 0.000000 2.211394 3.230076 2.247639 1.352070 1.330610 3.717457 2.078922 2.492385 2.841048 2.809163 3.346606 4.573583 4.240331 0.000000 3.521798 4.488704 3.556558 2.408835 2.389719 4.965943 2.716298 2.984226 3.045798 2.981303 4.028250 5.890032 5.326758 1.350000 0.000000 3.7700584 1.7441348 1.2016536 -10.42115 -10.41846 -6.93866 -1.48162 -1.28435 -1.15981 -0.99557 -0.94937 -0.86127 -0.83142 -0.80764 -0.72853 -0.72367 -0.70601 -0.67034 -0.65799 -0.65504 -0.62677 -0.60730 -0.58820 -0.53915 -0.50766 -0.50407 -0.44915 -0.08894 -0.04051 -0.01573 0.00405 0.00959 0.01627 0.02514 0.03289 0.03792 0.04360 0.04753 0.06211 0.07007 0.07416 0.08027 0.08480 0.09176 0.09251 0.10394 0.10802 0.11271 0.11739 0.12349 0.13426 0.13805 0.14450 0.15116 0.15206 0.16491 0.16841 0.17551 0.18293 0.18796 0.19533 0.19932 0.21020 0.21080 0.21801 0.23903 0.24018 0.24832 0.25915 0.26722 0.28040 0.28231 0.29087 0.31586 0.32108 0.33378 0.34995 0.36505 0.38545 0.39824 0.40634 0.42797 0.43408 0.43520 0.44845 0.45193 0.51220 0.51594 0.53128 0.55321 0.55803 0.58365 0.59965 0.61500 0.61966 0.63058 0.64749 0.65876 0.66169 0.68655 0.69079 0.72530 0.74036 0.77027 0.77970 0.78191 0.80391 0.80876 0.81884 0.84789 0.87653 0.91430 0.91710 0.94379 0.95563 1.00247 1.01791 1.05421 1.07966 1.08227 1.11496 1.13075 1.16019 1.16318 1.23771 1.28147 1.32944 1.35258 1.36590 1.37487 1.39704 1.41047 1.44598 1.46130 1.47598 1.54995 1.57036 1.60153 1.60642 1.61446 1.63556 1.65733 1.67548 1.68368 1.69515 1.72785 1.73367 1.78244 1.82168 1.83564 1.83662 1.93384 1.94336 1.96306 2.01202 2.01811 2.02643 2.04732 2.08373 2.09866 2.11260 2.14448 2.17698 2.18114 2.25359 2.27485 2.40062 2.42215 2.44751 2.48889 2.50780 2.51785 2.54727 2.58839 2.60025 2.61738 2.64972 2.66984 2.71404 2.73652 2.76693 2.78614 2.81351 2.86668 2.87949 2.88897 2.91099 2.96039 2.98885 2.99675 3.05823 3.21014 3.33723 3.42414 3.55395 3.62220 3.70130 3.72737 3.73863 3.74494 3.77189 3.83552 3.83928 3.91335 3.95967 4.03080 4.07597 4.53984 4.84200 4.92516 4.96797 5.25622 6.28308 6.40580 6.71376 14.69536 23.74511 23.77520 23.97770 24.17133 35.50139 35.66101 66.79632 25 26 27 28 29 30 31 32 33 34 O|O|O|O|O|V|V|V|V|V -0.58820 -0.53915 -0.50766 -0.50407 -0.44915 -0.08894 -0.04051 -0.01573 0.00405 0.00959 0.00996 0.01106 -0.00031 0.01068 0.00001 -0.00009 -0.00001 -0.00321 0.00355 -0.01957 0.01600 0.01798 -0.00049 0.01685 0.00001 -0.00014 -0.00002 -0.00552 0.00584 -0.03233 0.02622 -0.03083 0.07692 -0.01969 0.11582 -0.10940 0.08788 0.00883 0.00494 -0.00781 -0.03433 0.04905 0.04303 0.03794 0.06681 -0.06329 0.05065 -0.00296 -0.01518 0.02228 0.02495 -0.00969 -0.02112 -0.00116 -0.03146 0.02965 -0.02350 0.02450 -0.01239 0.02003 -0.04943 -0.04945 0.00131 -0.04630 -0.00002 0.00052 0.00020 0.02498 -0.01644 0.10667 0.04239 -0.04414 0.12599 -0.02611 0.19026 -0.17542 0.13719 0.01399 0.00170 -0.00956 -0.05507 0.06977 0.07091 0.05033 0.10980 -0.10167 0.07912 -0.00770 -0.01446 0.02893 0.04042 -0.01468 -0.03453 -0.00453 -0.05169 0.04763 -0.03666 0.03230 -0.02091 0.02931 -0.12047 -0.06862 0.00299 -0.11222 0.00048 -0.00084 -0.00384 0.02496 0.05328 0.28991 0.00195 -0.01866 0.08908 -0.02468 0.16208 -0.27159 0.24912 0.03277 0.05788 -0.06824 0.01863 0.03177 0.05146 0.05659 0.09293 -0.15740 0.14279 -0.00797 -0.14261 0.13220 0.05203 -0.00277 -0.02498 0.01864 -0.04403 0.07445 -0.06480 0.09803 -0.08687 0.03026 -0.27265 -0.00665 -0.01253 0.47335 -0.00333 0.03173 -0.15229 -1.84525 9.60115 -3.27960 -0.06244 -0.00572 0.00469 0.05703 0.01526 -0.09578 0.19264 -0.19526 1.06821 -1.01641 0.11237 0.00739 0.00785 -0.10413 0.00899 -0.06324 0.16798 0.93779 -2.58685 2.89950 0.00728 -0.00660 -0.00072 -0.01233 -0.00340 0.02705 -0.04667 1.25860 -1.59637 2.45412 -0.00331 -0.00222 0.00744 0.00184 0.00075 -0.00181 -0.00620 0.01185 -0.00100 -0.01795 -0.00340 0.00933 -0.01336 0.00224 -0.00400 0.00202 0.01030 0.00849 0.00116 -0.00348 0.00380 -0.01808 -0.01134 -0.00294 0.00330 0.00515 0.01038 -0.00272 -0.00323 -0.00799 -0.00183 0.00407 -0.01400 0.00006 0.01800 0.01315 0.01637 -0.00022 0.00096 -0.00057 -0.00066 -0.00245 0.00305 -0.00095 -0.01094 -0.00630 -0.00518 -0.00341 -0.00038 -0.00326 -0.00390 -0.00748 -0.00031 0.00357 -0.00008 0.00001 -0.00006 0.01264 -0.00620 -0.01448 -0.01133 -0.00724 -0.00084 0.00673 -0.00007 0.00009 -0.00011 0.03095 -0.00569 -0.01626 -0.00884 -0.01408 0.00005 -0.00451 0.00003 -0.00062 -0.00297 -0.15735 0.20819 -0.59406 -0.02538 0.01331 -0.00280 -0.00228 -0.00022 -0.00183 -0.00566 -1.28851 1.17407 -4.00900 0.00051 -0.00192 0.00614 -0.00024 0.00950 -0.01152 0.01173 0.00218 -0.00140 -0.00051 0.00007 0.00144 0.00355 0.00042 0.00548 -0.00665 0.00663 -0.00473 0.00340 -0.00694 0.00207 -0.00403 -0.00160 -0.00074 -0.00260 0.00313 -0.00321 -0.00246 0.00295 -0.01656 -0.01081 -0.03099 -0.00003 0.00254 -0.00011 0.00000 0.00006 0.00511 -0.00187 -0.00671 -0.01721 -0.05013 -0.00005 0.00415 -0.00019 0.00000 0.00009 0.00847 -0.00282 -0.01083 0.00072 0.08143 -0.02383 0.01240 0.13668 0.05899 0.00446 0.00745 0.00100 -0.00140 0.00902 -0.10703 -0.01262 -0.02698 0.07846 0.03404 0.00242 -0.00125 0.00469 -0.00389 0.02572 0.07337 0.00662 -0.00903 -0.03675 -0.01596 -0.00115 0.02608 0.00877 -0.01228 0.04509 0.13348 0.00014 -0.01237 0.00059 0.00004 -0.00026 -0.02911 -0.00249 0.03044 0.00223 0.11866 -0.04037 0.01899 0.22349 0.09119 0.00259 0.00839 0.00116 -0.00155 0.01044 -0.15580 -0.02164 -0.04245 0.12835 0.05272 0.00121 0.00694 0.00962 -0.00732 0.03706 0.10701 0.01123 -0.01582 -0.06008 -0.02472 -0.00064 0.04763 0.01688 -0.01926 0.12993 0.23620 0.00097 0.00215 0.00022 0.00007 0.00047 0.06758 0.17112 0.30484 -0.02682 0.07928 -0.02318 -0.00003 0.20411 0.18193 0.01415 0.06317 0.06676 0.06487 0.05146 -0.11264 -0.01204 0.01617 0.11659 0.10432 0.01016 -0.06707 -0.13094 -0.08506 0.01243 0.05399 0.00493 0.03657 -0.05497 -0.04903 -0.00496 0.09543 -0.04427 0.06542 0.35758 0.11010 0.01075 -0.42947 0.00222 -0.03065 0.14793 3.63278 -6.96623 8.46502 -0.04389 0.05418 -0.01175 0.07234 -0.00515 0.07539 -0.03305 0.18829 1.82924 -0.47568 0.08798 -0.07558 0.00047 -0.16793 -0.00176 0.03187 0.04603 -0.30314 -3.72339 0.85406 0.02468 0.04190 0.00394 -0.08844 0.00087 -0.02257 0.01323 0.07241 -1.14462 0.05984 -0.00056 -0.00544 -0.00795 0.02139 -0.00232 -0.00693 -0.00809 0.00790 0.00085 -0.00091 -0.00197 0.00138 0.01585 0.00870 0.00629 0.01031 0.01903 0.00539 -0.00019 -0.00492 0.00344 -0.00716 0.00662 -0.00253 -0.00018 0.01457 0.00462 0.00162 0.00288 0.00721 -0.00085 0.00127 -0.00687 0.00801 -0.01154 0.02944 -0.01854 -0.00396 -0.00265 -0.00129 0.00027 -0.00087 0.00851 0.01110 0.00811 -0.01268 0.01624 -0.00726 -0.00324 0.00173 0.00027 -0.00542 0.00014 -0.00281 -0.00006 0.00001 -0.00018 -0.01379 -0.00790 0.00857 0.00041 -0.00889 0.00022 -0.00454 -0.00010 0.00001 -0.00029 -0.02310 -0.01320 0.01429 -0.00762 0.02283 0.14623 0.01390 -0.05939 0.01994 -0.14347 0.00735 -0.00362 -0.00961 -0.00925 -0.02051 0.08454 -0.00917 -0.03428 0.01144 -0.08249 -0.01930 0.00357 0.02088 -0.05143 0.03989 -0.04015 0.01376 0.01620 -0.00539 0.03894 -0.01174 -0.00755 0.00732 0.00011 0.02909 -0.00052 0.01267 0.00029 -0.00004 0.00070 0.08376 0.04539 -0.04786 -0.01188 0.03576 0.22724 0.02075 -0.09212 0.03077 -0.21802 0.00805 -0.00339 -0.01388 -0.01353 -0.03398 0.13143 -0.01322 -0.05320 0.01767 -0.12546 -0.02599 0.00153 0.03073 -0.07824 0.05849 -0.06230 0.02046 0.02513 -0.00849 0.05909 -0.02211 -0.01147 0.01165 -0.01592 0.02687 -0.00243 0.03791 0.00059 -0.00000 0.00345 0.15934 0.05516 -0.11668 -0.00072 0.02230 0.22395 0.02288 -0.09645 0.04401 -0.33314 0.06803 -0.05249 -0.03081 -0.00348 -0.01175 0.12927 -0.01707 -0.05566 0.02521 -0.19086 -0.12653 0.08667 0.06354 -0.01580 0.05649 -0.06185 0.02018 0.02617 -0.01012 0.09147 -0.01336 -0.01564 0.01689 -0.02596 0.03743 -0.00623 -0.00259 0.00255 -0.00176 0.02565 0.05523 0.90113 0.61633 0.01518 0.01505 0.01469 -0.00889 -0.02204 0.05563 -0.25596 0.52070 -0.22694 0.14901 -0.02797 -0.01704 0.00775 0.01203 -0.01369 0.03421 -0.16038 -0.92035 0.42663 -0.45977 -0.00659 0.01999 -0.00381 -0.00907 0.00512 -0.01225 0.07182 -0.02130 0.11465 -0.46276 -0.00143 0.00141 -0.00242 0.00267 -0.00784 0.00892 0.00367 -0.00388 0.00035 0.01287 -0.00992 0.00033 0.00318 0.00057 0.01605 -0.01769 -0.00971 -0.00061 0.00063 0.00223 0.01646 -0.00044 0.00557 0.00079 0.00844 -0.01063 -0.00059 0.00237 -0.00318 0.00189 -0.00499 0.00134 0.01271 0.00111 -0.00060 -0.00337 0.01509 -0.00512 0.00281 0.00529 0.00075 0.00195 -0.00585 0.00142 0.00558 -0.00403 -0.01100 -0.00778 0.00342 0.00946 0.00365 0.00868 0.00015 -0.00833 0.00002 -0.00005 -0.00011 -0.02013 -0.01703 -0.00078 0.00587 0.01406 0.00024 -0.01349 0.00004 -0.00008 -0.00019 -0.03316 -0.02833 -0.00109 0.00699 -0.01970 -0.14088 0.00852 -0.04007 -0.08412 -0.09561 -0.00108 0.00855 0.01636 -0.02078 0.01610 -0.08158 -0.00592 -0.02315 -0.04866 -0.05558 -0.00285 -0.02776 -0.02740 -0.01066 -0.03937 0.03705 0.03661 0.01069 0.02274 0.02584 -0.01010 -0.02677 0.00054 -0.01653 -0.04067 -0.00075 0.04081 -0.00012 0.00030 0.00062 0.10404 0.09504 -0.00179 0.00953 -0.02728 -0.21992 0.01217 -0.06123 -0.12544 -0.14390 -0.00469 0.01339 0.02708 -0.02919 0.01990 -0.12736 -0.01018 -0.03537 -0.07256 -0.08357 -0.00116 -0.04352 -0.04531 -0.01508 -0.05967 0.05803 0.05098 0.01631 0.03388 0.03889 -0.02027 -0.04264 0.00211 -0.04446 -0.07524 -0.00150 0.08240 -0.00024 -0.00013 0.00044 0.34739 0.19278 0.08624 0.01514 -0.01277 -0.20949 0.01068 -0.06409 -0.18862 -0.22950 -0.01604 0.01357 0.02885 -0.04320 -0.00443 -0.12140 -0.00354 -0.03721 -0.10929 -0.13501 0.03649 -0.06687 -0.05121 -0.02445 -0.05842 0.05459 0.05821 0.01734 0.05131 0.06165 0.02069 -0.08819 -0.01161 -0.04952 -0.09375 -0.00165 0.05658 -0.00194 -0.00411 -0.00141 -0.57682 -0.41734 -0.95281 0.01353 -0.01461 -0.02018 -0.02373 -0.00860 -0.10584 -0.20265 0.10786 -0.12166 0.02062 -0.03526 0.01672 -0.01293 0.05810 -0.00587 -0.05823 -0.13674 -0.45617 -0.11085 -0.07980 -0.02385 -0.01934 0.00540 0.03866 0.00215 0.03080 0.04987 -0.58971 -0.70321 -0.07057 -0.00187 -0.00128 0.00037 -0.00100 -0.00738 -0.00151 0.00392 -0.00362 0.00302 0.00574 -0.00205 0.00645 -0.00097 -0.00026 0.01352 0.00359 -0.00511 -0.00102 0.00260 0.00515 0.00243 -0.01199 0.00021 -0.00080 0.01091 0.00088 -0.00938 0.00231 -0.00298 -0.00760 -0.00120 0.00242 0.00210 0.00057 0.01227 -0.00327 -0.02130 -0.00436 0.00217 0.00554 -0.00079 -0.00214 -0.00148 0.00054 -0.00217 0.00287 0.00975 -0.00629 0.00199 0.00522 0.01665 0.02322 0.00005 -0.00115 -0.00004 0.00006 0.00005 -0.00813 -0.00655 -0.00906 0.02542 0.03610 0.00007 -0.00179 -0.00006 0.00009 0.00008 -0.01357 -0.01096 -0.01562 -0.01808 -0.08776 -0.00446 -0.03383 0.04356 0.14433 -0.02779 -0.00238 0.00669 0.01566 0.02737 0.09999 -0.00601 0.12709 0.02452 0.08162 -0.01583 0.00194 -0.01600 -0.01660 -0.00882 -0.11662 -0.00190 0.14381 -0.01155 -0.03833 0.00753 -0.00506 -0.00801 0.02212 -0.06262 -0.08915 -0.00024 0.00640 0.00019 -0.00032 -0.00015 0.05881 0.04981 0.07437 -0.02376 -0.11452 -0.00842 -0.04342 0.06829 0.24157 -0.04834 0.00204 0.01865 0.02813 0.03490 0.13091 -0.00917 0.16113 0.03854 0.13677 -0.02739 -0.00268 -0.03961 -0.02930 -0.01343 -0.15158 -0.00170 0.18052 -0.01818 -0.06424 0.01279 0.00073 -0.01205 0.04048 -0.04473 -0.19383 0.00119 -0.00007 0.00039 0.00036 0.00178 -0.21369 -0.20005 -0.35838 -0.00862 -0.03122 -0.00355 -0.02870 0.03174 0.27240 -0.06662 0.05325 0.02734 0.18309 0.00795 0.03575 -0.00474 0.11874 0.01782 0.15397 -0.03798 -0.06283 0.04860 -0.24140 -0.01466 -0.04152 -0.00267 0.14538 -0.00842 -0.07297 0.01689 0.06716 0.21161 0.16781 -0.01896 -0.08355 0.00077 0.00920 0.00048 0.00095 0.00715 -2.22392 -2.04404 -1.83113 -0.00643 0.01179 0.00190 -0.00183 0.00710 0.09001 -0.06242 0.03605 -0.05467 0.02467 0.01203 -0.01158 0.00229 0.02280 0.00442 0.05121 -0.03224 0.15381 0.83250 0.00831 0.00153 0.01950 -0.00135 0.04148 -0.00198 -0.02329 0.00875 0.45411 1.59137 0.09690 -0.00279 -0.00579 -0.00195 0.01380 0.00395 0.00392 -0.00343 -0.00358 -0.00523 0.00403 0.00143 0.01255 0.00293 0.00625 -0.00622 -0.00683 0.00778 -0.00275 -0.00263 0.00049 -0.00450 -0.02562 0.00246 -0.00347 -0.00803 -0.00666 0.00280 0.00450 0.00104 0.00095 0.00077 0.00407 0.00222 0.00588 -0.01578 -0.01013 -0.00421 -0.00371 -0.00168 0.00163 -0.00103 -0.00602 -0.00051 0.00694 0.00666 0.00337 0.00478 -0.00387 -0.00156 0.00291 0.01737 -0.01403 0.00016 -0.00530 -0.00010 -0.00021 -0.00048 0.00481 -0.01345 -0.02315 0.01872 -0.03658 0.00023 -0.01390 -0.00013 -0.00026 -0.00117 0.02585 -0.06656 -0.09184 -0.01125 0.00329 0.00014 0.01818 -0.00018 0.00231 -0.00932 -0.28784 -0.37891 -0.06981 -0.00551 0.00770 -0.00008 -0.00100 -0.00042 -0.00088 -0.00415 -0.77204 -1.47452 -0.68460 -0.00050 -0.00073 -0.01240 0.00013 -0.00331 -0.00933 -0.01546 -0.00159 -0.00508 -0.00270 0.00088 -0.00041 -0.00721 -0.00061 -0.00193 -0.00542 -0.00895 0.00664 0.01282 0.00523 0.00051 -0.00367 0.00332 0.00069 0.00089 0.00254 0.00412 0.00857 0.00913 0.00104 0.00082 0.00152 0.00006 0.00117 -0.00002 0.00000 0.00016 -0.02024 0.01918 0.00920 0.00134 0.00252 0.00009 0.00187 -0.00003 -0.00000 0.00027 -0.03320 0.03138 0.01562 0.03507 -0.01708 -0.08363 -0.00978 0.02066 -0.00347 -0.00667 -0.00829 0.00165 -0.00544 0.03412 0.01376 -0.04861 0.00746 0.01208 -0.00217 -0.00319 0.01188 -0.00633 0.02147 0.19274 -0.03269 0.02286 -0.01025 -0.00521 0.00021 0.00162 -0.00531 -0.00882 0.02633 -0.00349 -0.00913 -0.00040 -0.00517 0.00007 0.00006 -0.00083 0.09583 -0.09188 -0.05835 0.05287 -0.02694 -0.12336 -0.01471 0.02908 -0.00174 -0.01866 -0.01060 0.00142 -0.01038 0.04980 0.02333 -0.07177 0.01154 0.01705 -0.00126 -0.00953 0.01291 -0.00908 0.03990 0.28645 -0.04816 0.03370 -0.01492 -0.00735 -0.00039 0.00480 -0.01146 -0.01478 0.04582 0.00042 -0.00865 0.00142 -0.00695 0.00025 -0.00066 -0.00268 0.51578 -0.45411 -0.06957 0.03894 -0.01892 -0.11179 -0.01225 0.03540 -0.02729 -0.03097 0.03130 -0.04813 -0.02641 0.03234 0.01218 -0.06522 0.00884 0.02066 -0.01669 -0.01604 -0.04560 0.07161 0.06084 0.20599 -0.04389 0.03120 -0.01296 -0.00853 0.00070 0.00649 0.02305 -0.03874 0.04748 -0.04549 -0.00117 0.00183 0.05091 0.00070 0.00018 -0.03358 3.73157 -4.44940 -0.68121 -0.01050 0.00100 0.01586 0.01004 0.00606 -0.07369 -0.07657 -0.00058 -0.02638 0.00589 0.00907 -0.00354 0.00842 -0.01670 0.00310 -0.04552 -0.03379 -0.08721 -0.03392 0.14607 -0.00722 -0.00606 -0.00460 -0.00218 -0.00062 0.00602 0.02212 -0.25668 -0.35232 0.48873 0.01542 -0.00048 -0.00400 0.00009 0.00033 0.00163 0.00332 -0.00426 -0.00010 0.00269 -0.00034 0.00116 0.00899 0.00075 -0.00051 -0.00376 -0.00530 0.00068 -0.00163 0.00080 0.01191 -0.00378 0.01057 -0.00120 -0.00251 -0.00106 -0.01082 -0.00038 0.00239 0.00060 -0.00698 0.00335 0.01781 0.00180 -0.00687 0.00256 -0.02566 -0.00431 -0.00037 0.00005 -0.00754 0.00395 -0.00774 0.00147 0.00382 -0.00262 0.01277 -0.00765 0.00054 -0.00001 -0.07013 0.01788 -0.08239 0.00471 0.02229 -0.00317 0.03156 -0.00039 0.00121 -0.00254 -0.10021 0.02685 -0.12411 0.00888 0.03338 -0.00503 0.07873 -0.01178 0.00071 -0.00350 -0.00767 0.00823 -0.04127 -0.00508 0.01298 0.03000 0.16583 -0.19810 0.26931 0.08339 -0.00928 0.00262 -0.03446 0.00087 -0.00347 0.05592 0.19899 -1.14744 0.90763 0.79253 0.00688 -0.00191 0.00018 -0.00082 -0.00056 0.00107 0.00024 -0.00741 0.00305 0.00203 0.00914 -0.00108 0.00430 -0.00023 -0.00092 -0.00073 0.00204 -0.00114 0.00336 0.00371 0.00475 -0.00035 -0.00525 -0.00008 0.00155 -0.00106 -0.00162 0.00527 -0.00358 -0.00272 -0.08579 0.02056 0.07786 0.00918 -0.02125 0.00288 -0.02999 -0.00029 0.00107 -0.00316 -0.12289 0.03101 0.11710 0.01555 -0.03170 0.00329 -0.07555 -0.01272 -0.00042 -0.00305 -0.01540 0.01004 0.03950 -0.00248 -0.01192 -0.03672 -0.15040 -0.19269 0.28030 0.06475 -0.01646 0.00371 0.03169 0.00304 0.00447 -0.06380 -0.17716 -1.13856 0.95566 0.81043 -0.01050 0.00188 0.00481 0.00081 -0.00146 0.00021 0.00219 0.00597 -0.00532 -0.00525 0.00018 0.00088 -0.00121 0.00049 -0.00029 0.00164 -0.00036 0.00661 -0.00146 -0.00037 0.00729 -0.00098 0.00435 -0.00014 -0.00112 0.00074 0.00099 0.00231 -0.00169 -0.00138 0.15872 -0.02306 0.00448 -0.00666 -0.00103 0.00037 -0.00162 -0.00303 0.00101 0.01004 0.23092 -0.03306 0.00621 -0.00896 -0.00191 0.00201 -0.00365 -0.02142 -0.00190 0.00690 0.05301 -0.00581 0.00161 -0.00745 -0.00107 0.00797 -0.00439 -0.17840 0.36677 0.03486 0.02297 -0.00043 0.00269 0.00566 -0.00063 0.01141 -0.01651 -0.46952 2.06134 -1.11661 0.00413 -0.00130 -0.00468 -0.00057 0.00140 -0.00129 0.00056 -0.00153 -0.00093 -0.00033 -0.00957 0.00244 -0.00291 0.00078 0.00093 -0.00098 0.00017 0.00015 0.00430 -0.00049 -0.01118 0.00123 0.00076 0.00033 -0.00031 0.00042 -0.00021 -0.00702 0.00797 -0.00300 -0.02069 -0.10596 -0.00324 0.13989 0.00004 -0.00004 0.00009 -0.00528 -0.00610 0.01415 -0.03036 -0.16537 -0.00531 0.22720 0.00013 -0.00004 0.00043 -0.00518 -0.02741 0.01914 -0.00464 -0.07305 -0.00144 0.07051 -0.00006 0.00062 -0.00003 -0.07872 -0.09340 0.01256 0.00734 -0.00871 0.00067 -0.04174 -0.00015 -0.00098 0.00722 0.05339 -1.32149 0.35260 -0.00047 -0.00215 -0.00020 -0.00514 0.00324 0.01392 -0.00279 -0.00063 0.00019 0.00155 0.00190 0.00907 -0.00023 0.00105 0.00182 0.00790 -0.00160 0.00057 -0.00064 -0.00486 0.00233 0.01122 0.00049 -0.01705 -0.00088 -0.00370 0.00072 -0.00126 -0.00035 -0.00481 -0.03625 -0.08790 0.00342 -0.14615 0.00015 0.00001 0.00000 0.00976 0.01199 0.00299 -0.05859 -0.13551 0.00542 -0.23727 0.00027 0.00011 -0.00056 0.03224 0.05429 -0.00182 -0.02281 -0.06101 0.00216 -0.08431 0.00008 -0.00060 0.00155 -0.06089 -0.05015 -0.07987 0.03157 -0.00266 0.00177 0.00987 0.00040 -0.00021 0.00415 0.98899 1.56194 0.43135 0.00161 0.00113 -0.00064 0.00852 0.00325 0.01420 -0.00330 -0.00029 -0.00116 -0.00081 -0.00427 -0.00700 0.00010 -0.01574 0.00185 0.00804 -0.00190 0.00121 0.00367 0.00351 -0.00295 -0.01064 0.00014 -0.00139 -0.00087 -0.00379 0.00087 0.00138 0.00373 0.00425 -0.01127 -0.00831 -0.00004 0.00277 -0.00003 0.00003 0.00007 0.01521 0.00619 -0.02207 -0.01818 -0.01350 -0.00005 0.00433 -0.00005 0.00005 0.00011 0.02441 0.01021 -0.03632 -0.01342 0.01818 -0.00019 -0.00502 -0.11552 0.08281 0.18656 0.01650 -0.00293 -0.02783 0.03570 -0.02879 -0.00017 0.00864 -0.06684 0.04771 0.10766 -0.00477 -0.00002 0.01970 0.02890 0.00482 0.00005 0.00036 0.03131 -0.02251 -0.05080 0.04908 -0.01123 -0.05839 0.05997 0.04600 -0.00002 -0.01112 0.00020 -0.00023 -0.00030 -0.04798 -0.03112 0.10311 -0.02142 0.02937 0.00031 -0.00773 -0.19274 0.13826 0.30064 0.02709 -0.00493 -0.05036 0.05600 -0.04559 -0.00001 0.01320 -0.11150 0.07990 0.17359 -0.00818 -0.00143 0.04178 0.04483 0.00958 -0.00004 0.00021 0.05221 -0.03750 -0.08201 0.08042 -0.02096 -0.09364 0.09624 0.06977 0.00072 -0.03774 0.00020 0.00245 0.00038 -0.38925 -0.02763 0.41537 0.00189 0.01328 -0.00127 -0.00827 -0.14691 0.17818 0.50519 0.01559 0.02066 -0.09178 0.02495 -0.01848 0.00000 0.00853 -0.08556 0.10246 0.28976 0.00967 0.01578 0.02413 0.06028 0.00910 0.00097 -0.01135 0.03985 -0.04778 -0.13519 0.07086 0.10540 -0.27648 0.00641 0.05521 0.00248 -0.09214 -0.00038 0.00088 0.00628 0.46810 -0.50413 1.68842 -0.00592 0.00995 0.00406 0.00616 0.00579 0.04409 0.19930 0.17621 0.15496 0.06958 0.00852 -0.00883 0.00152 -0.02385 0.00266 0.01913 0.12695 -0.01462 -0.29348 -0.13982 -0.00262 0.01774 -0.00001 -0.02803 -0.00151 -0.01029 -0.05662 0.62904 -0.02743 -0.09447 -0.00265 -0.00500 -0.00445 0.00543 0.00736 -0.00052 0.00466 0.02513 -0.00335 -0.03413 -0.00600 -0.00160 0.01263 0.00268 -0.01454 0.00359 -0.01029 0.01535 -0.00307 -0.02069 0.00828 -0.00091 -0.00179 -0.00127 -0.00919 -0.00386 -0.00463 0.00142 0.00709 0.00423 -0.00272 -0.00048 -0.02853 0.00161 -0.00466 -0.01905 0.00263 -0.00513 -0.00621 -0.00056 0.00085 -0.00091 0.01919 0.00338 -0.00221 0.01119 -0.00465 -0.01206 -0.00694 0.00560 -0.00081 0.00065 0.00004 -0.00062 -0.00001 0.00001 -0.00002 -0.01959 -0.00242 0.01917 -0.00134 0.00109 0.00007 -0.00103 -0.00001 0.00002 -0.00003 -0.03302 -0.00412 0.03241 0.00006 -0.01702 0.00469 0.00741 0.07305 -0.03198 -0.07009 0.01649 0.00589 -0.01726 -0.00933 0.02704 0.00257 -0.00874 0.04241 -0.01851 -0.04017 -0.00614 -0.01113 -0.00013 -0.01990 -0.00469 -0.00161 0.00771 -0.01981 0.00865 0.01892 0.04873 -0.00254 -0.06502 0.00399 -0.00409 -0.00024 0.00374 0.00004 -0.00008 0.00012 0.11792 0.01497 -0.11791 -0.00009 -0.02464 0.00674 0.01069 0.10493 -0.04561 -0.10045 0.02392 0.00783 -0.02479 -0.01303 0.03915 0.00370 -0.01263 0.06092 -0.02644 -0.05752 -0.00985 -0.01486 -0.00008 -0.02850 -0.00674 -0.00234 0.01106 -0.02844 0.01233 0.02715 0.06905 -0.00424 -0.09310 0.00818 -0.00194 -0.00046 0.00230 0.00012 -0.00008 0.00036 0.17793 0.02554 -0.15979 0.00267 -0.02206 0.00693 0.00951 0.10287 -0.05142 -0.11315 0.03450 0.01725 -0.03657 -0.01517 0.03593 0.00374 -0.01163 0.05973 -0.02957 -0.06500 -0.00845 -0.02642 0.00186 -0.02226 -0.00425 -0.00223 0.00881 -0.02788 0.01393 0.03054 0.10923 0.00958 -0.13298 0.02272 -0.00958 0.00143 -0.00466 -0.00024 0.00043 0.00074 0.20431 0.15462 -0.65584 0.00298 -0.00621 -0.00164 0.00111 0.02873 -0.03016 -0.10219 -0.00135 -0.03143 -0.06930 -0.00144 0.00796 -0.00084 -0.00231 0.01664 -0.01790 -0.05853 -0.01842 0.06704 0.02850 0.00618 -0.00554 0.00104 -0.00068 -0.00797 0.00810 0.02879 -0.03598 0.01589 -0.19574 -0.00001 -0.00024 -0.00015 0.00017 0.00063 -0.00131 -0.00303 -0.00026 0.00033 0.00224 -0.00029 -0.00030 0.00031 0.00014 -0.00120 0.00259 0.00589 -0.00012 0.00069 0.00117 0.00027 0.00030 0.00006 -0.00010 -0.00081 0.00158 0.00395 0.00030 -0.00068 -0.00050 0.00010 -0.00005 -0.00034 0.00005 -0.00056 0.00063 0.00265 -0.00035 -0.00001 0.00056 0.00038 0.00009 0.00027 0.00003 -0.00009 0.00050 0.00052 -0.00043 -0.00048 0.00048 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 H 1S 2S 3S 4S 5PX 5PY 5PZ 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10452 0.88451 0.18600 0.22776 0.21702 0.76901 0.45943 0.51570 0.49735 0.45744 0.24993 0.19584 0.16312 -0.00012 0.02258 0.00926 0.04186 0.01636 0.01484 0.02314 0.01315 0.00852 0.26558 0.46890 -0.01178 -0.07323 0.00496 0.00673 0.01421 1.10448 0.88465 0.20683 0.23508 0.18802 0.75889 0.50785 0.53916 0.46164 0.46839 0.31358 0.21402 0.09211 0.20450 -0.02895 -0.12574 -0.11917 0.02824 0.01429 0.01294 0.00753 0.01020 1.09531 0.89607 0.27962 0.26462 0.25186 0.85616 0.63667 0.60777 0.58289 0.62628 0.47949 0.37781 0.32600 -0.22427 -0.04463 -0.00759 -0.04520 0.00689 0.00783 0.01312 0.00649 0.00551 1.09526 0.89595 0.27669 0.26680 0.26048 0.85072 0.63060 0.60803 0.60308 0.65471 0.46178 0.37060 0.35111 -0.19336 -0.01394 0.07550 0.00695 0.00588 0.00594 0.01072 0.00515 0.00448 1.13282 0.85400 0.07269 0.17253 0.21067 0.67989 0.16093 0.35016 0.42337 0.48338 0.04346 0.13679 0.20950 0.08337 0.00088 0.01958 0.00500 0.01156 0.00778 0.01653 0.00891 0.00842 0.26014 0.37121 -0.11608 -0.02284 0.01090 0.01785 0.01090 1.10434 0.88493 0.21781 0.18239 0.23838 0.73968 0.52697 0.45783 0.56200 0.51121 0.28038 0.16345 0.34629 0.14875 -0.00138 -0.01743 -0.00845 0.01091 0.00574 0.00941 0.01386 0.01677 0.26817 0.46635 0.00464 -0.01216 0.00588 0.00784 0.00843 0.26826 0.46691 0.00887 -0.01054 0.01309 0.00319 0.00593 0.26881 0.47464 0.02079 0.00822 0.00465 0.00571 0.01228 0.26094 0.55376 0.14610 -0.02104 0.00117 0.00242 0.01090 0.26089 0.55650 0.14726 0.02804 0.00242 0.00867 0.00344 1.10465 0.88505 0.19951 0.21814 0.18340 0.75987 0.48962 0.50197 0.45773 0.26623 0.18721 0.13209 -0.11704 0.07627 0.03969 0.02806 0.05785 0.04820 0.03904 0.05151 0.02497 0.02029 1.07792 0.91679 0.41435 0.42907 0.32117 1.09663 0.81947 0.84345 0.67502 0.89771 0.59346 0.61586 0.43002 -0.01725 -0.00181 -0.00694 -0.00759 0.00270 0.00173 0.00111 0.00017 0.00014 11.5195 7.1165 -0.3541 13.5451 -12.8288 -20.0619 -38.2118 9.9655 -1.1617 2.9261 10.8720 3.6389 -14.5110 9.9655 -1.1617 2.9261 -250.8110 -84.4986 3.5993 -77.8243 -39.9274 -6.0806 -96.0355 -46.4419 1.9668 8.9394 -1743.3272 -611.9926 -448.5166 -261.2885 -119.0419 -161.2448 69.5974 -92.3434 88.1917 -425.7058 -361.8516 -194.4617 46.8934 -29.2692 -72.6694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105.86560320000001 AuxInfo=1/0/N:8,1,3,14,6,15,5,4/CRV:2.3,3.3,4.3/rA:15nC3HC3NNBHCHHHHHC3F/rB:s1;s1;s1;s3;s3;s5;s4;s8;s8;s8;s6;s6;s4s5;s14;/rC:2.6437,1.5949,1.07;2.6067,2.1146,2.0136;3.2383,.4064,.7536;2.0387,2.1096,-.0547;2.9677,.2248,-.6107;4.0351,-.5593,1.6435;3.2581,-.5607,-1.1786;1.2861,3.3649,-.1724;1.817,4.0487,-.8328;.2904,3.1568,-.5592;1.2079,3.7965,.8219;4.18,-.2653,2.7846;4.4782,-1.5605,1.1799;2.2645,1.2471,-1.0429;1.8441,1.4098,-2.2467; 0.000000 1.077819 0.000000 1.366101 2.214562 0.000000 1.376923 2.144831 2.234580 0.000000 2.192500 3.253985 1.402708 2.173649 0.000000 2.627847 3.054012 1.536038 3.740682 2.614520 0.000000 3.174976 4.215607 2.160799 3.143385 1.011861 2.927087 0.000000 2.553343 2.843550 3.663508 1.468322 3.588876 5.123865 4.506848 0.000000 3.213222 3.530701 4.219321 2.101061 3.999373 5.682010 4.841749 1.088795 0.000000 3.260676 3.615354 4.240074 2.099426 3.970788 5.717007 4.796959 1.088283 1.789080 0.000000 2.640081 2.491109 3.952194 2.074614 4.231551 5.257485 5.214436 1.086715 1.781139 1.777191 0.000000 2.959869 2.955332 2.337355 4.276400 3.638479 1.187282 4.079746 5.504335 6.105744 6.166183 5.402277 0.000000 3.651553 4.207535 2.363819 4.576566 2.945375 1.188915 2.837367 6.023077 6.526483 6.543296 6.286485 2.083585 0.000000 2.174661 3.195547 2.209621 1.330977 1.313891 3.689823 2.067331 2.489999 2.844848 2.788884 3.330624 4.539463 4.209953 0.000000 3.416751 4.384977 3.457219 2.309223 2.311506 4.879699 2.650140 2.904545 2.993864 2.883327 3.939159 5.794568 5.244295 1.285438 0.000000 3.9082329 1.7641072 1.2249748 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 6 1 6 7 7 5 1 6 1 1 1 1 1 6 9 -0.003503429 0.003228385 -0.005587448 -0.000294356 0.000670889 -0.000237751 -0.004593216 0.002278352 -0.012125325 -0.001845619 -0.005140831 -0.018505187 -0.006640992 0.008107404 -0.007420023 0.004248943 -0.006071699 0.002830716 0.000406187 -0.002836488 -0.003368149 -0.004933241 0.007354298 -0.000268870 -0.000331271 -0.001675576 0.000113805 0.001701722 -0.000657942 -0.000789307 0.000687556 -0.000740581 0.000447844 -0.000454643 0.000458443 -0.000860418 -0.000483655 0.000899144 0.000085874 -0.001908927 -0.001240719 -0.009749653 0.017944942 -0.004633080 0.055433891 0.055433891 0.009947553 7 -390.604725267 PT37892.700S 2021-03-13T19:58:11.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H C N N B H C H H H H H C F -0.077242 0.324629 0.021470 0.001304 -0.233137 -0.092209 0.467920 -0.393841 0.250840 0.244301 0.204898 0.045757 -0.007217 0.345704 -0.103180 1.00000 -10.41980 -10.41815 -6.93711 -1.51438 -1.28654 -1.16253 -0.99108 -0.94936 -0.86429 -0.83847 -0.81480 -0.74504 -0.72387 -0.70953 -0.67112 -0.65864 -0.65803 -0.62537 -0.60767 -0.59064 -0.53539 -0.50815 -0.50344 -0.44348 -0.08533 -0.02882 -0.01321 0.00389 0.01364 0.01687 0.02855 0.03416 0.03778 0.04485 0.05137 0.06195 0.06981 0.07615 0.08401 0.08537 0.09219 0.09265 0.10493 0.10792 0.11257 0.12214 0.12477 0.13681 0.13836 0.15079 0.15264 0.15660 0.16514 0.17467 0.17787 0.18268 0.18715 0.19570 0.20426 0.20997 0.21191 0.22026 0.23940 0.24278 0.25203 0.26528 0.26823 0.28110 0.28175 0.30038 0.31497 0.32079 0.33451 0.35192 0.36744 0.38685 0.40037 0.41472 0.42890 0.43544 0.44065 0.45065 0.45683 0.51215 0.52164 0.53309 0.55804 0.56053 0.58340 0.60012 0.61669 0.62060 0.63104 0.64827 0.65935 0.66159 0.68886 0.70033 0.73191 0.74060 0.76825 0.78107 0.78199 0.80738 0.81025 0.82448 0.84495 0.87549 0.91356 0.91765 0.94525 0.95481 1.00447 1.02764 1.05542 1.08489 1.08945 1.11592 1.13684 1.16424 1.18002 1.23386 1.28628 1.33074 1.35722 1.36494 1.37162 1.38202 1.41206 1.44364 1.45891 1.47715 1.54770 1.57572 1.59564 1.60800 1.61475 1.62731 1.65706 1.67841 1.69205 1.69609 1.72424 1.73892 1.78731 1.82857 1.83786 1.83994 1.93489 1.95245 1.97398 2.01460 2.01633 2.02433 2.06191 2.08639 2.09790 2.11958 2.15546 2.17031 2.18081 2.25365 2.28000 2.41330 2.43299 2.45901 2.49539 2.50751 2.52485 2.54989 2.59394 2.59967 2.62056 2.65367 2.67892 2.71562 2.74658 2.77449 2.78879 2.81668 2.87686 2.88615 2.90078 2.92097 2.96156 2.99349 2.99857 3.08199 3.25256 3.35952 3.42829 3.56883 3.62791 3.69699 3.71564 3.73688 3.75410 3.78433 3.84565 3.85178 3.93013 4.00766 4.07604 4.11957 4.58338 4.86185 4.95284 4.98415 5.26845 6.27537 6.41759 6.80250 14.68956 23.78320 23.82829 23.97676 24.15921 35.51747 35.69114 66.80533 25 26 27 28 29 30 31 32 33 34 O|O|O|O|O|V|V|V|V|V -0.59064 -0.53539 -0.50815 -0.50344 -0.44348 -0.08533 -0.02882 -0.01321 0.00389 0.01364 0.00937 0.01177 0.00009 0.01029 0.00001 0.00006 0.00008 -0.00701 0.00230 -0.01528 0.01504 0.01912 0.00015 0.01622 0.00002 0.00009 0.00013 -0.01184 0.00375 -0.02511 0.02760 -0.03096 0.07400 -0.02056 0.11831 0.11650 0.07587 0.00576 0.00524 -0.00147 -0.03438 0.04926 0.04222 0.03599 0.06779 0.06665 0.04348 0.00036 -0.01408 0.02060 0.02843 -0.00941 -0.02077 -0.00046 -0.03256 -0.03193 -0.02015 0.02120 -0.01093 0.03086 -0.04665 -0.05291 -0.00059 -0.04455 -0.00002 -0.00033 -0.00036 0.04645 -0.00906 0.08010 0.04439 -0.04421 0.12137 -0.02778 0.19413 0.18623 0.11802 0.00878 0.00208 0.00202 -0.05495 0.06997 0.06923 0.04738 0.11131 0.10686 0.06749 -0.00211 -0.01259 0.02295 0.04521 -0.01387 -0.03399 -0.00339 -0.05346 -0.05126 -0.03132 0.02628 -0.01854 0.04688 -0.11237 -0.07605 -0.00003 -0.10814 0.00068 0.00365 -0.00293 0.06161 0.06472 0.26354 0.00443 -0.01963 0.08395 -0.02583 0.16717 0.29097 0.22489 0.01518 0.05553 -0.04350 0.01549 0.03457 0.05110 0.05443 0.09496 0.16575 0.12434 0.01996 -0.13262 0.11055 0.05355 -0.00004 -0.02405 0.01854 -0.04612 -0.08103 -0.05705 0.09638 -0.07954 0.03565 -0.27207 0.01998 0.01353 0.49797 -0.00044 -0.03225 -0.18273 -2.15215 9.09768 -3.93484 -0.05940 -0.00428 0.00725 0.05787 0.01639 0.11389 0.19405 -0.26913 0.99542 -1.16125 0.10924 0.00514 0.00267 -0.10749 0.00893 0.06849 0.18956 1.17944 -2.39791 3.31688 0.01165 -0.00571 -0.00184 -0.01392 -0.00474 -0.02639 -0.03868 1.47735 -1.44607 2.59460 -0.00297 -0.00244 0.00750 0.00160 0.00078 0.00135 -0.00594 0.00842 -0.00251 -0.01463 -0.00385 0.00935 -0.01326 0.00236 -0.00403 -0.00115 0.00989 0.00741 0.00098 -0.00158 0.00458 -0.01831 -0.01145 -0.00243 0.00343 -0.00432 0.01042 -0.00359 -0.00408 -0.00755 -0.00166 0.00409 -0.01421 0.00032 0.01789 -0.01164 0.01705 -0.00031 0.00106 -0.00153 -0.00036 -0.00266 0.00310 -0.00096 -0.01098 0.00582 -0.00557 -0.00370 -0.00051 -0.00287 -0.00061 -0.00794 -0.00035 0.00381 0.00005 0.00006 0.00029 0.00914 -0.00763 -0.01014 -0.00589 -0.00847 -0.00102 0.00728 0.00016 0.00011 0.00090 0.02145 -0.00934 0.00533 -0.00839 -0.01522 -0.00017 -0.00444 0.00021 0.00038 -0.00554 -0.21475 0.17036 -0.61752 -0.02600 0.00935 -0.00417 -0.00441 0.00042 -0.00058 -0.01242 -1.59537 0.99192 -4.37133 0.00063 -0.00195 0.00598 -0.00036 0.00977 0.01239 0.01062 0.00191 -0.00126 0.00055 -0.00019 0.00148 0.00345 0.00030 0.00559 0.00708 0.00589 -0.00516 0.00284 -0.00758 0.00178 -0.00393 -0.00158 -0.00072 -0.00272 -0.00343 -0.00295 -0.00414 0.00193 -0.01625 -0.01002 -0.03110 -0.00013 0.00286 -0.00003 -0.00001 0.00021 0.00275 -0.00218 -0.00341 -0.01594 -0.05030 -0.00020 0.00465 -0.00006 -0.00002 0.00034 0.00464 -0.00329 -0.00544 0.00042 0.08258 -0.02600 0.01139 0.13675 -0.05659 0.00484 0.00638 0.00051 -0.00508 0.01133 -0.10811 -0.01481 -0.02498 0.07836 -0.03242 0.00242 -0.00212 0.00440 -0.00470 0.02376 0.07537 0.00727 -0.01079 -0.03759 0.01558 -0.00109 0.01923 0.00814 -0.00215 0.04172 0.13373 0.00056 -0.01349 0.00022 0.00015 -0.00101 -0.01839 -0.00147 0.01671 0.00182 0.12054 -0.04391 0.01763 0.22335 -0.08757 0.00239 0.00663 0.00036 -0.00735 0.01408 -0.15779 -0.02515 -0.03943 0.12805 -0.05014 0.00103 0.00547 0.00902 -0.00989 0.03424 0.10996 0.01217 -0.01833 -0.06139 0.02413 -0.00018 0.03613 0.01580 -0.00333 0.12093 0.24024 0.00276 -0.00325 -0.00055 -0.00215 -0.00439 0.14433 0.18973 0.15329 -0.02465 0.08023 -0.02521 -0.00019 0.20676 -0.17642 0.02612 0.06008 0.06671 0.05416 0.05044 -0.11304 -0.01274 0.01714 0.11751 -0.10321 0.01269 -0.06785 -0.13180 -0.06910 0.01067 0.05717 0.00710 0.03503 -0.05670 0.04919 -0.00798 0.07791 -0.04154 0.12348 0.35387 0.08176 -0.01259 -0.44846 -0.00005 0.03267 0.20581 4.47742 -6.28281 8.56293 -0.04186 0.05815 -0.00717 0.07388 -0.00256 -0.07713 -0.03682 0.16195 1.73050 -0.70716 0.08534 -0.08362 -0.00811 -0.17302 -0.00152 -0.03540 0.05150 -0.28098 -3.58346 1.42429 0.02135 0.03887 0.00111 -0.09122 0.00102 0.01698 0.00523 -0.00081 -1.13646 0.58375 -0.00031 -0.00537 -0.00757 0.02114 -0.00261 0.00619 -0.00851 0.00634 0.00059 0.00202 -0.00224 0.00125 0.01610 0.00825 0.00681 -0.00837 0.01956 0.00382 -0.00089 -0.00241 0.00354 -0.00703 0.00648 -0.00246 -0.00004 -0.01387 0.00525 0.00322 0.00401 0.00560 -0.00097 0.00149 -0.00615 0.00803 -0.01161 -0.03048 -0.01610 -0.00441 -0.00281 0.00011 0.00034 -0.00066 0.00859 0.01075 0.00849 0.01378 0.01524 -0.00709 -0.00276 0.00258 0.00066 -0.00543 0.00008 -0.00268 -0.00002 -0.00005 -0.00011 -0.01044 -0.00769 0.00325 0.00106 -0.00890 0.00012 -0.00434 -0.00003 -0.00008 -0.00018 -0.01758 -0.01282 0.00556 -0.00911 0.02269 0.14777 0.01021 -0.05901 -0.03097 -0.14034 0.00576 -0.00484 -0.00976 -0.00955 -0.02061 0.08499 -0.01059 -0.03389 -0.01781 -0.08051 -0.01396 0.00478 0.01743 -0.05478 0.04012 -0.04044 0.01404 0.01624 0.00847 0.03862 -0.00672 -0.00718 0.00117 -0.00205 0.02900 -0.00020 0.01221 0.00009 0.00027 0.00022 0.06656 0.04352 -0.02214 -0.01426 0.03568 0.22955 0.01506 -0.09161 -0.04734 -0.21337 0.00594 -0.00513 -0.01492 -0.01375 -0.03430 0.13218 -0.01555 -0.05261 -0.02722 -0.12253 -0.01787 0.00330 0.02577 -0.08296 0.05900 -0.06277 0.02076 0.02522 0.01318 0.05848 -0.01334 -0.01012 0.00101 -0.01959 0.02947 -0.00275 0.03612 0.00021 0.00033 0.00421 0.10801 0.05628 -0.01193 -0.00364 0.02343 0.22621 0.01745 -0.09476 -0.06776 -0.33565 0.06007 -0.05685 -0.02968 -0.00125 -0.01407 0.12966 -0.01956 -0.05445 -0.03918 -0.19211 -0.10836 0.09121 0.05650 -0.01914 0.05730 -0.06220 0.02099 0.02584 0.01583 0.09443 -0.00428 -0.01884 0.00493 -0.02556 0.03949 -0.01518 -0.00456 0.00242 0.00120 0.03111 0.06929 0.97493 0.90532 0.01523 0.01672 0.01411 -0.00999 -0.02267 -0.07286 -0.26450 0.57071 -0.21554 -0.10483 -0.02543 -0.02226 0.00968 0.01196 -0.01401 -0.04416 -0.16755 -1.03177 0.37959 -0.09095 -0.00178 0.01603 -0.00280 -0.01094 0.00497 0.01750 0.07909 -0.05790 0.08570 -0.55551 -0.00185 0.00123 -0.00217 0.00272 -0.00790 -0.00875 0.00433 -0.00062 0.00120 0.00815 -0.01017 0.00012 0.00277 0.00045 0.01597 0.01696 -0.01166 0.00066 0.00067 0.00028 0.01649 -0.00010 0.00547 0.00082 0.00835 0.01045 -0.00129 0.00179 -0.00301 0.00362 -0.00504 0.00112 0.01279 0.00078 -0.00052 0.00410 0.01570 -0.00377 0.00335 0.00364 0.00038 0.00189 -0.00607 0.00154 0.00557 0.00346 -0.01215 -0.00586 0.00425 0.00772 0.00321 0.00852 0.00011 -0.00830 0.00004 -0.00002 0.00003 -0.01832 -0.01717 -0.00163 0.00517 0.01381 0.00017 -0.01344 0.00006 -0.00004 0.00005 -0.03016 -0.02855 -0.00254 0.00852 -0.02087 -0.14128 0.01234 -0.04451 0.07500 -0.09997 0.00314 0.00937 0.01093 -0.01870 0.01731 -0.08052 -0.00516 -0.02544 0.04268 -0.05697 -0.01081 -0.03037 -0.01141 -0.01052 -0.04022 0.03867 0.03587 0.01225 -0.02054 0.02768 -0.01054 -0.02686 0.00619 -0.01447 -0.03985 -0.00052 0.04067 -0.00019 0.00005 -0.00009 0.09431 0.09559 0.00371 0.01203 -0.02910 -0.22054 0.01795 -0.06815 0.11168 -0.15055 0.00237 0.01465 0.01744 -0.02598 0.02176 -0.12577 -0.00869 -0.03894 0.06351 -0.08564 -0.01412 -0.04750 -0.01982 -0.01468 -0.06104 0.06043 0.04989 0.01875 -0.03061 0.04163 -0.02040 -0.04274 0.00968 -0.04032 -0.07482 -0.00054 0.08336 -0.00033 0.00133 -0.00173 0.32938 0.19189 0.07726 0.01630 -0.01469 -0.21038 0.01545 -0.07101 0.16973 -0.24879 -0.00431 0.01731 0.02013 -0.03938 -0.00240 -0.12024 -0.00083 -0.04056 0.09740 -0.14276 0.00982 -0.07741 -0.00115 -0.02480 -0.05889 0.05691 0.05698 0.01958 -0.04639 0.06920 0.00859 -0.08923 0.03649 -0.04969 -0.09238 0.00057 0.06007 -0.00088 -0.00104 -0.00683 -0.72698 -0.49333 -0.47745 0.01107 -0.01555 -0.02208 -0.02373 -0.01092 0.09126 -0.23325 0.09757 -0.11500 0.01740 -0.03352 0.01904 -0.00883 0.06140 -0.00725 0.05366 -0.14904 -0.48717 -0.13808 0.07528 -0.02539 -0.01824 0.00751 0.04094 0.00272 -0.02700 0.05478 -0.66527 -0.72221 0.21985 -0.00171 -0.00165 0.00048 -0.00086 -0.00739 0.00187 0.00364 -0.00137 0.00328 0.00244 -0.00211 0.00650 -0.00131 -0.00030 0.01332 -0.00398 -0.00467 0.00072 0.00296 0.00188 0.00279 -0.01240 0.00004 -0.00065 0.01082 -0.00156 -0.00943 0.00026 -0.00393 -0.00499 -0.00130 0.00248 0.00224 0.00052 0.01229 0.00188 -0.02257 -0.00275 0.00268 0.00359 -0.00048 -0.00239 -0.00165 0.00065 -0.00225 -0.00234 0.01066 -0.00474 0.00236 0.00307 0.01642 0.02232 -0.00000 -0.00138 -0.00003 0.00006 0.00001 -0.00813 -0.00647 -0.00902 0.02505 0.03464 0.00000 -0.00217 -0.00004 0.00010 0.00002 -0.01368 -0.01087 -0.01550 -0.01606 -0.08960 -0.00578 -0.03095 0.04343 -0.14550 -0.01605 0.00037 0.00767 0.01348 0.02510 0.10263 -0.00331 0.12494 0.02469 -0.08306 -0.00901 -0.00169 -0.01718 -0.00890 -0.00659 -0.11299 0.00122 0.14675 -0.01199 0.04000 0.00429 -0.00232 -0.00645 0.02341 -0.06184 -0.08519 -0.00004 0.00730 0.00010 -0.00037 -0.00005 0.06212 0.05035 0.07147 -0.02113 -0.11770 -0.01025 -0.03958 0.06837 -0.24382 -0.02833 0.00625 0.02019 0.02296 0.03212 0.13506 -0.00596 0.15781 0.03891 -0.13924 -0.01579 -0.00857 -0.04156 -0.01093 -0.01041 -0.14791 0.00236 0.18353 -0.01884 0.06714 0.00765 0.00416 -0.00954 0.04359 -0.04250 -0.18718 0.00055 0.00257 -0.00021 -0.00181 0.00008 -0.23953 -0.21479 -0.31801 -0.00804 -0.03298 -0.00454 -0.02638 0.03257 -0.27773 -0.04291 0.06954 0.03746 0.18189 0.00693 0.03849 -0.00245 0.11678 0.01833 -0.15864 -0.02356 -0.08396 0.03570 -0.25156 -0.01349 -0.04051 0.00034 0.14652 -0.00882 0.07673 0.01152 0.08000 0.21292 0.11077 -0.01947 -0.08059 0.00018 0.00987 -0.00021 -0.00090 0.00795 -2.45066 -2.07803 -1.44678 -0.00633 0.01120 0.00159 -0.00202 0.00681 -0.09734 -0.04930 0.04193 -0.03280 0.07098 0.01251 -0.00999 0.00373 0.02393 0.00390 -0.05398 -0.02213 0.18344 0.79940 -0.23367 0.00348 0.01985 0.00139 0.04227 -0.00181 0.02912 0.01094 0.53359 1.55312 -0.42090 -0.00272 -0.00609 -0.00170 0.01366 0.00394 -0.00411 -0.00368 -0.00202 -0.00490 0.00274 0.00111 0.01272 0.00313 0.00623 -0.00590 0.00700 0.00780 -0.00203 -0.00251 0.00012 -0.00410 -0.02585 0.00248 -0.00346 -0.00800 0.00660 0.00284 0.00392 0.00106 0.00236 0.00065 0.00410 0.00265 0.00581 -0.01573 0.00932 -0.00421 -0.00299 -0.00155 0.00164 -0.00089 -0.00657 -0.00045 0.00695 0.00657 -0.00277 0.00485 -0.00303 -0.00144 0.00201 0.01682 -0.01417 0.00014 -0.00495 0.00004 -0.00014 0.00039 -0.00087 -0.01599 -0.01550 0.01843 -0.03666 -0.00039 -0.01284 0.00012 -0.00023 0.00144 0.00268 -0.07639 -0.05413 -0.01079 0.00397 0.00210 0.02001 -0.00045 0.00063 -0.00567 -0.32998 -0.39694 0.08207 -0.00517 0.00658 0.00117 -0.00001 -0.00016 0.00267 0.00378 -0.89278 -1.54652 -0.24574 -0.00032 -0.00095 -0.01242 0.00041 -0.00383 0.00826 -0.01637 -0.00162 -0.00497 -0.00146 0.00095 -0.00012 -0.00709 -0.00043 -0.00217 0.00468 -0.00942 0.00720 0.01322 0.00366 0.00045 -0.00368 0.00340 0.00074 0.00105 -0.00224 0.00461 0.00881 0.00963 -0.00041 0.00027 0.00163 0.00005 0.00108 -0.00004 -0.00003 -0.00007 -0.01970 0.01987 0.01162 0.00044 0.00271 0.00008 0.00173 -0.00006 -0.00004 -0.00012 -0.03219 0.03254 0.01934 0.03268 -0.01601 -0.08299 -0.00768 0.01897 0.00347 -0.00826 -0.01001 0.00044 -0.00293 0.03508 0.01465 -0.04803 0.00831 0.01105 0.00229 -0.00464 0.01570 -0.00371 0.01679 0.19326 -0.02853 0.02302 -0.01015 -0.00459 0.00027 0.00193 -0.00402 -0.00698 0.03084 -0.00072 -0.00973 -0.00040 -0.00471 0.00015 0.00003 0.00056 0.09033 -0.09606 -0.06374 0.04915 -0.02543 -0.12182 -0.01160 0.02630 0.00120 -0.02151 -0.01454 -0.00098 -0.00415 0.05116 0.02486 -0.07061 0.01273 0.01537 0.00111 -0.01199 0.02123 -0.00478 0.02862 0.28662 -0.04187 0.03383 -0.01475 -0.00639 0.00113 0.00551 -0.00924 -0.01178 0.05434 0.00062 -0.00736 0.00255 -0.00665 0.00047 0.00164 -0.00161 0.52180 -0.45684 -0.18575 0.03482 -0.01687 -0.10977 -0.00932 0.03223 0.02692 -0.03904 0.03244 -0.05222 -0.04567 0.03419 0.01244 -0.06431 0.01006 0.01888 0.01687 -0.02212 -0.04614 0.08249 0.09849 0.20566 -0.03907 0.03134 -0.01253 -0.00714 0.00330 0.00677 0.02156 -0.03261 0.05682 -0.04451 0.00095 0.00334 0.04957 -0.00005 0.00378 -0.05988 4.05111 -4.41036 -2.62748 -0.01144 0.00191 0.01604 0.01019 0.00594 0.07244 -0.11339 0.02542 -0.01462 -0.12314 0.00848 -0.00459 0.00767 -0.01677 0.00335 0.04521 -0.04489 -0.09795 -0.00534 0.34874 -0.00678 -0.00638 -0.00483 -0.00218 0.00009 0.00364 0.03203 -0.24391 -0.30013 0.65504 0.01535 0.00009 -0.00304 0.00021 0.00011 -0.00137 0.00305 -0.00332 0.00002 0.00060 -0.00188 0.00132 0.00935 0.00061 -0.00054 0.00322 -0.00621 0.00092 -0.00156 0.00088 0.01111 -0.00323 0.01072 -0.00127 -0.00250 0.00019 -0.01148 -0.00005 0.00227 -0.00117 -0.00709 0.00320 0.01701 0.00135 -0.00655 -0.00434 -0.02536 -0.00436 -0.00043 0.00048 -0.00795 0.00398 -0.00786 0.00161 0.00379 0.00347 0.01273 -0.00780 0.00053 0.00049 -0.06709 0.01577 -0.08273 0.00592 0.02095 0.00544 0.03177 -0.00111 0.00109 -0.00180 -0.09510 0.02355 -0.12480 0.01074 0.03191 0.01035 0.08154 -0.01328 0.00255 -0.00558 -0.00564 0.00811 -0.04104 -0.00439 0.01331 -0.01842 0.18325 -0.21148 0.26889 0.16391 -0.00787 0.00240 -0.03500 0.00119 -0.00362 -0.04868 0.27942 -1.22337 0.95617 1.43080 0.00677 -0.00176 0.00060 -0.00082 -0.00063 -0.00104 0.00020 -0.00773 0.00319 0.00333 0.00886 -0.00077 0.00445 -0.00027 -0.00092 0.00078 0.00229 -0.00107 0.00360 0.00543 0.00517 -0.00035 -0.00523 0.00002 0.00143 0.00094 -0.00181 0.00497 -0.00368 -0.00324 -0.08925 0.01893 0.07529 0.00732 -0.01936 -0.00487 -0.02910 -0.00096 0.00081 -0.00241 -0.12742 0.02866 0.11348 0.01270 -0.02940 -0.00743 -0.07630 -0.01372 0.00002 -0.00240 -0.01687 0.01052 0.03797 -0.00311 -0.01144 0.02983 -0.15613 -0.20260 0.28430 0.13490 -0.01788 0.00393 0.03043 0.00260 0.00518 0.06172 -0.23986 -1.19956 1.00933 1.40705 -0.01110 0.00169 0.00454 0.00068 -0.00137 -0.00007 0.00245 0.00583 -0.00548 -0.00730 0.00005 0.00091 -0.00109 0.00054 -0.00030 -0.00168 -0.00037 0.00677 -0.00140 -0.00058 0.00662 -0.00075 0.00465 -0.00016 -0.00109 -0.00063 0.00122 0.00241 -0.00196 -0.00146 0.15891 -0.01927 0.00756 -0.00611 -0.00163 -0.00073 -0.00292 -0.00177 0.00146 0.00796 0.23082 -0.02765 0.01076 -0.00812 -0.00315 -0.00353 -0.00665 -0.01736 -0.00170 -0.00380 0.05067 -0.00278 0.00270 -0.00689 -0.00185 -0.01383 -0.00761 -0.17716 0.35483 0.06355 0.02302 0.00088 0.00500 0.00664 -0.00117 -0.01798 -0.03636 -0.59512 1.94275 -1.12310 0.00470 -0.00127 -0.00457 -0.00045 0.00129 0.00123 0.00025 -0.00142 -0.00129 -0.00020 -0.00928 0.00221 -0.00300 0.00076 0.00095 0.00111 -0.00029 0.00025 0.00425 -0.00070 -0.01149 0.00109 0.00039 0.00028 -0.00024 -0.00047 -0.00025 -0.00734 0.00772 -0.00331 -0.01899 -0.10286 -0.00031 0.14184 -0.00007 0.00007 -0.00005 -0.00249 -0.00522 0.01302 -0.02766 -0.16038 -0.00062 0.23024 -0.00005 0.00008 -0.00012 0.00049 -0.02540 0.01806 -0.00375 -0.07242 0.00039 0.07182 -0.00018 0.00024 -0.00001 -0.07221 -0.08970 0.02981 0.00480 -0.00974 -0.00238 -0.04252 -0.00012 -0.00284 0.00067 0.04212 -1.26738 0.76434 -0.00041 -0.00227 -0.00035 -0.00518 0.00327 -0.01417 -0.00151 -0.00034 0.00031 0.00126 0.00176 0.00911 -0.00020 0.00076 0.00186 -0.00810 -0.00083 -0.00012 -0.00092 -0.00381 0.00215 0.01069 0.00015 -0.01733 -0.00090 0.00389 0.00040 -0.00151 -0.00054 -0.00541 -0.03439 -0.08944 0.00013 -0.14510 0.00011 0.00003 0.00002 0.00903 0.01192 0.00276 -0.05542 -0.13807 0.00014 -0.23550 0.00022 0.00000 -0.00020 0.03103 0.05288 -0.00687 -0.02199 -0.06333 -0.00005 -0.08405 0.00002 0.00061 0.00230 -0.07877 -0.05102 -0.06414 0.03274 -0.00160 0.00355 0.01131 0.00014 0.00289 0.00718 1.10577 1.54841 -0.02801 0.00155 0.00103 -0.00049 0.00852 0.00326 -0.01447 -0.00210 -0.00037 -0.00109 -0.00026 -0.00405 -0.00700 -0.00027 -0.01570 0.00188 -0.00825 -0.00120 0.00164 0.00369 0.00285 -0.00279 -0.01074 0.00012 -0.00155 -0.00090 0.00397 0.00054 0.00198 0.00396 0.00310 -0.01105 -0.00879 -0.00003 0.00263 0.00002 -0.00002 0.00013 0.00574 0.00471 -0.00988 -0.01780 -0.01427 -0.00004 0.00413 0.00002 -0.00004 0.00020 0.00888 0.00781 -0.01615 -0.01250 0.01781 0.00223 -0.00524 -0.11145 -0.06808 0.19387 0.00709 -0.00426 -0.01670 0.03635 -0.02855 0.00118 0.00908 -0.06387 -0.03889 0.11059 0.00001 0.00103 0.01129 0.02970 0.00570 -0.00055 0.00021 0.03031 0.01855 -0.05229 0.02476 -0.01575 -0.02649 0.05866 0.04864 -0.00007 -0.01027 -0.00007 0.00012 -0.00029 -0.00328 -0.02462 0.04292 -0.02010 0.02825 0.00430 -0.00806 -0.18716 -0.11563 0.31593 0.01226 -0.00729 -0.03295 0.05672 -0.04483 0.00221 0.01382 -0.10726 -0.06640 0.18040 -0.00056 0.00108 0.03018 0.04517 0.00990 -0.00100 0.00001 0.05084 0.03129 -0.08544 0.04324 -0.02705 -0.04101 0.09457 0.07246 0.00044 -0.04057 -0.00035 -0.00374 -0.00334 -0.21542 0.01113 0.22023 0.00289 0.01147 0.00136 -0.00904 -0.14344 -0.14357 0.54848 -0.00902 0.02410 -0.05517 0.02553 -0.01850 0.00250 0.00988 -0.08269 -0.08212 0.31086 0.02226 0.00455 -0.02606 0.05999 0.00394 0.00117 -0.01168 0.03914 0.03861 -0.14439 0.00283 0.08537 -0.21815 0.01202 0.05280 0.00351 -0.09897 -0.00053 0.00058 0.00470 0.62866 -0.41031 1.94110 -0.00657 0.01146 0.00434 0.00611 0.00606 -0.03143 0.21351 0.16512 0.16596 0.10845 0.01069 -0.01200 0.00119 -0.02485 0.00324 -0.00817 0.15265 -0.00667 -0.31611 -0.11389 -0.00093 0.01693 0.00062 -0.02936 -0.00162 0.00663 -0.06220 0.60283 -0.03395 0.00349 -0.00362 -0.00567 -0.00482 0.00552 0.00750 0.00099 0.00438 0.01547 -0.00615 -0.02239 -0.00602 -0.00231 0.01390 0.00237 -0.01442 -0.00461 -0.00859 0.00954 -0.00531 -0.01368 0.00839 -0.00049 -0.00180 -0.00126 -0.00934 0.00358 -0.00413 0.00312 0.00825 0.00156 -0.00257 -0.00067 -0.02986 0.00235 -0.00519 0.01948 0.00244 -0.00591 -0.00657 0.00109 0.00048 -0.00083 0.02064 0.00306 -0.00182 -0.01190 -0.00390 -0.01106 -0.00652 0.00437 -0.00086 0.00078 0.00005 -0.00071 -0.00004 -0.00002 -0.00021 -0.01409 -0.00108 0.01295 -0.00143 0.00131 0.00008 -0.00118 -0.00006 -0.00004 -0.00035 -0.02377 -0.00187 0.02197 -0.00065 -0.01697 0.00263 0.00725 0.07515 0.02842 -0.07730 0.00735 0.00387 -0.00584 -0.01192 0.02848 0.00075 -0.00928 0.04326 0.01649 -0.04389 -0.00426 -0.01067 -0.00175 -0.02076 -0.00334 -0.00084 0.00663 -0.02028 -0.00773 0.02152 0.01956 -0.00784 -0.02805 0.00434 -0.00471 -0.00028 0.00417 0.00022 0.00019 0.00123 0.08520 0.00686 -0.08176 -0.00104 -0.02456 0.00386 0.01044 0.10831 0.04070 -0.11085 0.01062 0.00510 -0.00793 -0.01683 0.04144 0.00110 -0.01344 0.06237 0.02368 -0.06286 -0.00724 -0.01425 -0.00282 -0.02951 -0.00441 -0.00129 0.00939 -0.02922 -0.01106 0.03092 0.02660 -0.01161 -0.03876 0.00960 -0.00298 -0.00058 0.00279 0.00035 0.00002 0.00228 0.13019 0.01624 -0.09757 0.00218 -0.02230 0.00405 0.00938 0.10793 0.04749 -0.13107 0.01803 0.01305 -0.01670 -0.01927 0.03837 0.00117 -0.01253 0.06211 0.02725 -0.07479 -0.00436 -0.02570 0.00044 -0.02313 -0.00239 -0.00107 0.00738 -0.02918 -0.01294 0.03657 0.05691 -0.00074 -0.06777 0.02439 -0.01650 0.00318 -0.00558 -0.00042 0.00047 0.00437 0.05517 0.11130 -0.57972 0.00287 -0.00729 -0.00249 0.00121 0.03034 0.02560 -0.12030 -0.02185 -0.03967 -0.05351 -0.00148 0.00908 -0.00129 -0.00274 0.01735 0.01533 -0.06834 -0.01404 0.07592 0.02622 0.00609 -0.00778 0.00197 -0.00120 -0.00844 -0.00641 0.03569 -0.09623 -0.00165 -0.14197 0.00002 -0.00019 -0.00018 0.00018 0.00069 0.00119 -0.00347 0.00060 0.00050 0.00110 -0.00036 -0.00030 0.00039 0.00014 -0.00130 -0.00235 0.00668 0.00037 0.00088 0.00043 0.00030 0.00034 0.00006 -0.00012 -0.00088 -0.00139 0.00449 0.00016 -0.00084 -0.00043 0.00010 -0.00004 -0.00041 0.00006 -0.00064 -0.00047 0.00315 -0.00029 0.00004 0.00050 0.00045 0.00012 0.00032 0.00003 -0.00007 -0.00050 0.00053 -0.00046 -0.00054 0.00051 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 H 1S 2S 3S 4S 5PX 5PY 5PZ 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10452 0.88452 0.18602 0.22680 0.21750 0.76795 0.45977 0.51495 0.49875 0.46229 0.25220 0.19566 0.16593 -0.00319 0.02414 0.00377 0.04105 0.01643 0.01484 0.02313 0.01310 0.00847 0.26584 0.46993 -0.01039 -0.07492 0.00502 0.00673 0.01414 1.10448 0.88467 0.20659 0.23374 0.18881 0.75778 0.50771 0.53789 0.46294 0.47364 0.31696 0.21483 0.09638 0.22694 -0.03071 -0.13617 -0.11286 0.02810 0.01459 0.01297 0.00747 0.01019 1.09528 0.89606 0.27975 0.26462 0.25601 0.85403 0.63758 0.60783 0.58892 0.62432 0.47759 0.37178 0.32718 -0.21234 -0.04606 -0.00592 -0.03684 0.00666 0.00794 0.01342 0.00657 0.00553 1.09523 0.89594 0.27932 0.26741 0.26218 0.84813 0.63562 0.60862 0.60574 0.65148 0.46073 0.36136 0.34871 -0.18517 -0.01330 0.07383 0.00882 0.00608 0.00580 0.01086 0.00534 0.00473 1.13283 0.85403 0.07282 0.17131 0.20999 0.67957 0.16238 0.34880 0.42221 0.48382 0.04464 0.13620 0.21166 0.08177 0.00097 0.02039 0.00539 0.01126 0.00774 0.01662 0.00883 0.00839 0.25802 0.37364 -0.11575 -0.02157 0.01074 0.01783 0.01119 1.10437 0.88491 0.21728 0.18080 0.23860 0.74086 0.52554 0.45574 0.56199 0.51332 0.27738 0.16580 0.34520 0.14690 -0.00230 -0.01864 -0.00832 0.01078 0.00629 0.00906 0.01308 0.01693 0.26885 0.46634 0.00306 -0.01188 0.00607 0.00778 0.00831 0.26891 0.46748 0.01084 -0.00847 0.01286 0.00325 0.00616 0.26878 0.47440 0.02008 0.00845 0.00468 0.00555 0.01238 0.26147 0.55450 0.14662 -0.02021 0.00119 0.00243 0.01089 0.26146 0.55694 0.14788 0.02854 0.00241 0.00864 0.00351 1.10451 0.88494 0.20197 0.22395 0.19639 0.76568 0.49253 0.50626 0.46440 0.22805 0.17423 0.11409 -0.12148 0.05681 0.03886 0.01881 0.05964 0.05425 0.04497 0.05913 0.02801 0.02282 1.07787 0.91679 0.41260 0.42796 0.33286 1.08977 0.81955 0.84438 0.69553 0.88998 0.57864 0.60431 0.40630 -0.00348 -0.00472 -0.00973 -0.00534 0.00318 0.00217 0.00145 0.00024 0.00019 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H C N N B H C H H H H H C F -0.078595 0.323653 -0.006948 -0.019885 -0.237455 -0.091610 0.465888 -0.385579 0.251465 0.238975 0.205681 0.043116 -0.009393 0.381162 -0.080472 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 25 26 27 28 29 30 31 32 33 34 O O O O O V V V V V -0.590643 -0.535394 -0.508154 -0.503438 -0.443478 -0.085331 -0.028818 -0.013213 0.003889 0.013637 1.165710 1.232418 1.632418 0.833983 1.461885 1.068798 2.014923 0.299844 0.232667 0.289742 3.891661011940D+02 11.3684 7.1755 -0.7039 13.4620 -13.5306 -19.7530 -37.8090 9.9878 -1.9330 2.5390 10.1670 3.9445 -14.1115 9.9878 -1.9330 2.5390 -254.0127 -83.4045 -0.2980 -77.6162 -39.8381 -8.8568 -95.7224 -45.8176 0.4241 8.1682 -1759.8743 -612.2225 -427.9770 -259.5233 -129.2114 -158.9002 65.7849 -100.4682 84.4696 -426.7299 -359.6515 -190.7248 44.2075 -32.3230 -71.5341 0 -390.6047253 5.065E-9 1.458E-5 7.5588815,2.9326506,-10.4915321,7.425652,-1.4371653,1.8877196 C01 [X(C4H7B1F1N2)] -0.211623 0.3682425 0.0043111 0.000010821 0.000000599 -0.000005363 0.000030203 0.000012504 -0.000005489 0.000005274 0.000002173 -0.000010612 0.000006264 -0.000002952 0.000010932 -0.000035932 -0.000015998 0.000012354 -0.000010395 -0.000004937 -0.000010309 -0.000031717 -0.000012404 0.000002726 0.000012008 0.000014655 0.000001392 0.000015708 -0.000000877 -0.000008736 0.000009226 0.000017282 0.000017228 0.000032899 0.000016486 0.000001001 0.000015520 -0.000000687 -0.000008509 -0.000016658 -0.000014497 -0.000000964 -0.000009757 -0.000000778 -0.000002475 -0.000033462 -0.000010567 0.000006823 105.86560320000001 AuxInfo=1/0/N:8,1,3,14,6,15,5,4/CRV:2.3,3.3,4.3/rA:15nC3HC3NNBHCHHHHHC3F/rB:s1;s1;s1;s3;s3;s5;s4;s8;s8;s8;s6;s6;s4s5;s14;/rC:2.6437,1.5949,1.07;2.6067,2.1146,2.0136;3.2383,.4064,.7536;2.0387,2.1096,-.0547;2.9677,.2248,-.6107;4.0351,-.5593,1.6435;3.2581,-.5607,-1.1786;1.2861,3.3649,-.1724;1.817,4.0487,-.8328;.2904,3.1568,-.5592;1.2079,3.7965,.8219;4.18,-.2653,2.7846;4.4782,-1.5605,1.1799;2.2645,1.2471,-1.0429;1.8441,1.4098,-2.2467; Gaussian 16 GINC-IRENE3747 ZOUBRITL F_H-H+ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105.86560320000001 AuxInfo=1/0/N:8,1,3,14,6,15,5,4/CRV:2.3,3.3,4.3/rA:15nC3HC3NNBHCHHHHHC3F/rB:s1;s1;s1;s3;s3;s5;s4;s8;s8;s8;s6;s6;s4s5;s14;/rC:2.6437,1.5949,1.07;2.6067,2.1146,2.0136;3.2383,.4064,.7536;2.0387,2.1096,-.0547;2.9677,.2248,-.6107;4.0351,-.5593,1.6435;3.2581,-.5607,-1.1786;1.2861,3.3649,-.1724;1.817,4.0487,-.8328;.2904,3.1568,-.5592;1.2079,3.7965,.8219;4.18,-.2653,2.7846;4.4782,-1.5605,1.1799;2.2645,1.2471,-1.0429;1.8441,1.4098,-2.2467; F_H-H+ Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 3 4 4 5 5 6 6 8 8 8 14 2 3 4 5 6 8 14 7 14 12 13 9 10 11 15 1.0778 1.3661 1.3769 1.4027 1.536 1.4683 1.331 1.0119 1.3139 1.1873 1.1889 1.0888 1.0883 1.0867 1.2854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 5 1 1 8 3 3 7 3 3 12 4 4 4 9 9 10 4 4 5 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 14 14 14 3 4 4 5 6 6 8 14 14 7 14 14 12 13 13 9 10 11 10 11 11 5 15 15 129.5814 121.3154 109.1032 104.7111 129.6854 125.6035 127.6095 106.8383 125.552 126.2264 108.8107 124.9626 117.677 119.7918 122.5311 109.6084 109.5085 107.6406 110.5268 109.9141 109.591 110.5365 123.9036 125.5599 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 1 14 14 14 1 1 8 8 3 3 7 7 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 14 14 5 6 5 6 8 14 8 14 7 14 7 14 12 13 12 13 9 10 11 9 10 11 5 15 5 15 4 15 4 15 -179.8921 0.1575 0.0442 -179.9062 -0.0625 179.8153 179.9949 -0.1273 -179.7594 0.0563 0.1936 -179.9906 -0.0617 179.823 179.9973 -0.1181 114.6347 -123.9582 -4.8841 -65.2216 56.1855 175.2597 0.1655 -179.831 -179.9535 0.05 -0.1405 179.8559 179.6781 -0.3255 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00142 0.00685 0.00756 0.00910 0.01262 0.01753 0.02427 0.04461 0.04831 0.05401 0.06062 0.06171 0.07472 0.08442 0.10599 0.11378 0.12836 0.13509 0.15809 0.18675 0.19062 0.20458 0.23373 0.23748 0.25109 0.25157 0.28648 0.32880 0.34976 0.35295 0.35954 0.37636 0.38051 0.41715 0.42538 0.47224 0.49634 0.54176 0.61405 Angle between quadratic step and forces= 60.12 degrees. 1 2 0.00010933 0.00000001 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.03678 2.58156 2.60201 2.65073 2.90269 2.77473 2.51518 1.91214 2.48289 2.24364 2.24672 2.05752 2.05656 2.05359 2.42913 2.26162 2.11735 1.90421 1.82755 2.26344 2.19219 2.22721 1.86468 2.19130 2.20307 1.89910 2.18101 2.05385 2.09076 2.13857 1.91303 1.91128 1.87868 1.92906 1.91836 1.91272 1.92923 2.16253 2.19143 -3.13971 0.00275 0.00077 -3.13996 -0.00109 3.13837 3.14150 -0.00222 -3.13739 0.00098 0.00338 -3.14143 -0.00108 3.13850 3.14155 -0.00206 2.00075 -2.16348 -0.08524 -1.13833 0.98062 3.05886 0.00289 -3.13864 -3.14078 0.00087 -0.00245 3.13908 3.13597 -0.00568 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00006 0.00006 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00007 -0.00004 -0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00023 -0.00005 0.00022 0.00001 -0.00002 0.00002 -0.00000 -0.00030 0.00008 -0.00055 -0.00017 -0.00018 -0.00018 0.00013 0.00014 0.00006 0.00007 0.00007 0.00009 0.00010 0.00010 0.00005 -0.00004 0.00003 -0.00006 -0.00008 0.00001 0.00029 0.00038 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00006 0.00006 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00007 -0.00004 -0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00023 -0.00005 0.00022 0.00001 -0.00002 0.00002 -0.00000 -0.00030 0.00008 -0.00055 -0.00017 -0.00018 -0.00018 0.00013 0.00014 0.00006 0.00007 0.00007 0.00009 0.00010 0.00010 0.00005 -0.00004 0.00003 -0.00006 -0.00008 0.00001 0.00029 0.00038 2.03678 2.58155 2.60199 2.65071 2.90268 2.77474 2.51519 1.91214 2.48290 2.24365 2.24672 2.05752 2.05655 2.05359 2.42913 2.26163 2.11735 1.90421 1.82756 2.26337 2.19225 2.22720 1.86469 2.19129 2.20307 1.89911 2.18101 2.05382 2.09083 2.13853 1.91301 1.91128 1.87867 1.92907 1.91837 1.91273 1.92921 2.16254 2.19144 -3.13974 0.00298 0.00073 -3.13974 -0.00108 3.13835 3.14153 -0.00222 -3.13769 0.00106 0.00283 3.14158 -0.00126 3.13833 -3.14151 -0.00192 2.00081 -2.16341 -0.08518 -1.13824 0.98072 3.05895 0.00294 -3.13868 -3.14075 0.00081 -0.00253 3.13909 3.13626 -0.00530 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.000373 0.000109 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.298128e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 3 4 4 5 5 6 6 8 8 8 14 2 3 4 5 6 8 14 7 14 12 13 9 10 11 15 1.0778 1.3661 1.3769 1.4027 1.536 1.4683 1.331 1.0119 1.3139 1.1873 1.1889 1.0888 1.0883 1.0867 1.2854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 8 3 3 7 3 3 12 4 4 4 9 9 10 4 4 5 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 14 14 14 3 4 4 5 6 6 8 14 14 7 14 14 12 13 13 9 10 11 10 11 11 5 15 15 129.5814 121.3154 109.1032 104.7111 129.6854 125.6035 127.6095 106.8383 125.552 126.2264 108.8107 124.9626 117.677 119.7918 122.5311 109.6084 109.5085 107.6406 110.5268 109.9141 109.591 110.5365 123.9036 125.5599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 1 14 14 14 1 1 8 8 3 3 7 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 14 5 6 5 6 8 14 8 14 7 14 7 14 12 13 12 13 9 10 11 9 10 11 5 15 5 15 4 15 4 -179.8921 0.1575 0.0442 -179.9062 -0.0625 179.8153 179.9949 -0.1273 -179.7594 0.0563 0.1936 180.0094 -0.0617 179.823 -180.0027 -0.1181 114.6347 -123.9582 -4.8841 -65.2216 56.1855 175.2597 0.1655 -179.831 -179.9535 0.05 -0.1405 179.8559 179.6781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.077819 0.000000 1.366101 2.214562 0.000000 1.376923 2.144831 2.234580 0.000000 2.192500 3.253985 1.402708 2.173649 0.000000 2.627847 3.054012 1.536038 3.740682 2.614520 0.000000 3.174976 4.215607 2.160799 3.143385 1.011861 2.927087 0.000000 2.553343 2.843550 3.663508 1.468322 3.588876 5.123865 4.506848 0.000000 3.213222 3.530701 4.219321 2.101061 3.999373 5.682010 4.841749 1.088795 0.000000 3.260676 3.615354 4.240074 2.099426 3.970788 5.717007 4.796959 1.088283 1.789080 0.000000 2.640081 2.491109 3.952194 2.074614 4.231551 5.257485 5.214436 1.086715 1.781139 1.777191 0.000000 2.959869 2.955332 2.337355 4.276400 3.638479 1.187282 4.079746 5.504335 6.105744 6.166183 5.402277 0.000000 3.651553 4.207535 2.363819 4.576566 2.945375 1.188915 2.837367 6.023077 6.526483 6.543296 6.286485 2.083585 0.000000 2.174661 3.195547 2.209621 1.330977 1.313891 3.689823 2.067331 2.489999 2.844848 2.788884 3.330624 4.539463 4.209953 0.000000 3.416751 4.384977 3.457219 2.309223 2.311506 4.879699 2.650140 2.904545 2.993864 2.883327 3.939159 5.794568 5.244295 1.285438 0.000000 3.9082329 1.7641072 1.2249748 1 -390.604725267 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=720086821. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.18D-14 2.08D-09 XBig12= 2.91D+01 2.40D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.18D-14 2.08D-09 XBig12= 2.74D+00 3.25D-01. 45 vectors produced by pass 2 Test12= 1.18D-14 2.08D-09 XBig12= 7.81D-02 5.27D-02. 45 vectors produced by pass 3 Test12= 1.18D-14 2.08D-09 XBig12= 7.09D-04 4.04D-03. 45 vectors produced by pass 4 Test12= 1.18D-14 2.08D-09 XBig12= 4.10D-06 2.78D-04. 45 vectors produced by pass 5 Test12= 1.18D-14 2.08D-09 XBig12= 2.38D-08 2.06D-05. 38 vectors produced by pass 6 Test12= 1.18D-14 2.08D-09 XBig12= 1.34D-10 1.46D-06. 8 vectors produced by pass 7 Test12= 1.18D-14 2.08D-09 XBig12= 7.16D-13 1.04D-07. 3 vectors produced by pass 8 Test12= 1.18D-14 2.08D-09 XBig12= 3.55D-15 6.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.97D-15 Solved reduced A of dimension 319 with 48 vectors. Isotropic polarizability for W= 0.000000 75.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 25 26 27 28 29 30 31 32 33 34 O O O O O V V V V V -0.590643 -0.535394 -0.508154 -0.503438 -0.443478 -0.085331 -0.028818 -0.013213 0.003889 0.013637 1.165710 1.232418 1.632418 0.833983 1.461885 1.068798 2.014923 0.299844 0.232667 0.289743 3.891661012865D+02 PT11888.400S 2021-03-13T20:01:24.000 -10.41980 -10.41815 -6.93711 -1.51438 -1.28654 -1.16253 -0.99108 -0.94936 -0.86429 -0.83847 -0.81480 -0.74504 -0.72387 -0.70953 -0.67112 -0.65864 -0.65803 -0.62537 -0.60767 -0.59064 -0.53539 -0.50815 -0.50344 -0.44348 -0.08533 -0.02882 -0.01321 0.00389 0.01364 0.01687 0.02855 0.03416 0.03778 0.04485 0.05137 0.06195 0.06981 0.07615 0.08401 0.08537 0.09219 0.09265 0.10493 0.10792 0.11257 0.12214 0.12477 0.13681 0.13836 0.15079 0.15264 0.15660 0.16514 0.17467 0.17787 0.18268 0.18715 0.19570 0.20426 0.20997 0.21191 0.22026 0.23940 0.24278 0.25203 0.26528 0.26823 0.28110 0.28175 0.30038 0.31497 0.32079 0.33451 0.35192 0.36744 0.38685 0.40037 0.41472 0.42890 0.43544 0.44065 0.45065 0.45683 0.51215 0.52164 0.53309 0.55804 0.56053 0.58340 0.60012 0.61669 0.62060 0.63104 0.64827 0.65935 0.66159 0.68886 0.70033 0.73191 0.74060 0.76825 0.78107 0.78199 0.80738 0.81025 0.82448 0.84495 0.87549 0.91356 0.91765 0.94525 0.95481 1.00447 1.02764 1.05542 1.08489 1.08945 1.11592 1.13684 1.16424 1.18002 1.23386 1.28628 1.33074 1.35722 1.36494 1.37162 1.38202 1.41206 1.44364 1.45891 1.47715 1.54770 1.57572 1.59564 1.60800 1.61475 1.62731 1.65706 1.67841 1.69205 1.69609 1.72424 1.73892 1.78731 1.82857 1.83786 1.83994 1.93489 1.95245 1.97398 2.01460 2.01633 2.02433 2.06191 2.08639 2.09790 2.11958 2.15546 2.17031 2.18081 2.25365 2.28000 2.41330 2.43299 2.45901 2.49539 2.50751 2.52485 2.54989 2.59394 2.59967 2.62056 2.65367 2.67892 2.71562 2.74658 2.77449 2.78879 2.81668 2.87686 2.88615 2.90078 2.92097 2.96156 2.99349 2.99857 3.08199 3.25256 3.35952 3.42829 3.56883 3.62791 3.69699 3.71564 3.73688 3.75410 3.78433 3.84565 3.85178 3.93013 4.00766 4.07604 4.11957 4.58338 4.86185 4.95284 4.98415 5.26845 6.27537 6.41759 6.80250 14.68956 23.78320 23.82829 23.97676 24.15921 35.51747 35.69114 66.80533 25 26 27 28 29 30 31 32 33 34 O|O|O|O|O|V|V|V|V|V -0.59064 -0.53539 -0.50815 -0.50344 -0.44348 -0.08533 -0.02882 -0.01321 0.00389 0.01364 0.00937 0.01177 0.00009 0.01029 0.00001 0.00006 0.00008 -0.00701 0.00230 -0.01528 0.01504 0.01912 0.00015 0.01622 0.00002 0.00009 0.00013 -0.01184 0.00375 -0.02511 0.02760 -0.03096 0.07400 -0.02056 0.11831 0.11650 0.07587 0.00576 0.00524 -0.00147 -0.03438 0.04926 0.04222 0.03599 0.06779 0.06665 0.04348 0.00036 -0.01408 0.02060 0.02843 -0.00941 -0.02077 -0.00046 -0.03256 -0.03193 -0.02015 0.02120 -0.01093 0.03086 -0.04665 -0.05291 -0.00059 -0.04455 -0.00002 -0.00033 -0.00036 0.04645 -0.00906 0.08010 0.04439 -0.04421 0.12137 -0.02778 0.19413 0.18623 0.11802 0.00878 0.00208 0.00202 -0.05495 0.06997 0.06923 0.04738 0.11131 0.10686 0.06749 -0.00211 -0.01259 0.02295 0.04521 -0.01387 -0.03399 -0.00339 -0.05346 -0.05126 -0.03132 0.02628 -0.01854 0.04688 -0.11237 -0.07605 -0.00003 -0.10814 0.00068 0.00365 -0.00293 0.06161 0.06472 0.26354 0.00443 -0.01963 0.08395 -0.02583 0.16717 0.29097 0.22489 0.01518 0.05553 -0.04350 0.01549 0.03457 0.05110 0.05443 0.09496 0.16575 0.12434 0.01996 -0.13262 0.11055 0.05355 -0.00004 -0.02405 0.01854 -0.04612 -0.08103 -0.05705 0.09638 -0.07954 0.03565 -0.27207 0.01998 0.01353 0.49797 -0.00044 -0.03226 -0.18273 -2.15215 9.09768 -3.93484 -0.05940 -0.00428 0.00725 0.05787 0.01639 0.11389 0.19405 -0.26913 0.99542 -1.16125 0.10924 0.00514 0.00267 -0.10749 0.00893 0.06849 0.18956 1.17944 -2.39791 3.31688 0.01165 -0.00571 -0.00184 -0.01392 -0.00474 -0.02639 -0.03868 1.47735 -1.44607 2.59460 -0.00297 -0.00244 0.00750 0.00160 0.00078 0.00135 -0.00594 0.00842 -0.00251 -0.01463 -0.00385 0.00935 -0.01326 0.00236 -0.00403 -0.00115 0.00989 0.00741 0.00098 -0.00158 0.00458 -0.01831 -0.01145 -0.00243 0.00343 -0.00432 0.01042 -0.00359 -0.00408 -0.00755 -0.00166 0.00409 -0.01421 0.00032 0.01789 -0.01164 0.01705 -0.00031 0.00106 -0.00153 -0.00036 -0.00266 0.00310 -0.00096 -0.01098 0.00582 -0.00557 -0.00370 -0.00051 -0.00287 -0.00061 -0.00794 -0.00035 0.00381 0.00005 0.00006 0.00029 0.00914 -0.00763 -0.01014 -0.00589 -0.00847 -0.00102 0.00728 0.00016 0.00011 0.00090 0.02145 -0.00934 0.00533 -0.00839 -0.01522 -0.00017 -0.00444 0.00021 0.00038 -0.00554 -0.21475 0.17036 -0.61752 -0.02600 0.00935 -0.00417 -0.00441 0.00042 -0.00058 -0.01242 -1.59537 0.99192 -4.37133 0.00063 -0.00195 0.00598 -0.00036 0.00977 0.01239 0.01062 0.00191 -0.00126 0.00055 -0.00019 0.00148 0.00345 0.00030 0.00559 0.00708 0.00589 -0.00516 0.00284 -0.00758 0.00178 -0.00393 -0.00158 -0.00072 -0.00272 -0.00343 -0.00295 -0.00414 0.00193 -0.01625 -0.01002 -0.03110 -0.00013 0.00286 -0.00003 -0.00001 0.00021 0.00275 -0.00218 -0.00341 -0.01594 -0.05030 -0.00020 0.00465 -0.00006 -0.00002 0.00034 0.00464 -0.00329 -0.00544 0.00042 0.08258 -0.02600 0.01139 0.13675 -0.05659 0.00484 0.00638 0.00051 -0.00508 0.01133 -0.10811 -0.01481 -0.02498 0.07836 -0.03242 0.00242 -0.00212 0.00440 -0.00470 0.02376 0.07537 0.00727 -0.01079 -0.03759 0.01558 -0.00109 0.01923 0.00814 -0.00215 0.04172 0.13373 0.00056 -0.01349 0.00022 0.00015 -0.00101 -0.01839 -0.00147 0.01671 0.00182 0.12054 -0.04391 0.01763 0.22335 -0.08757 0.00239 0.00663 0.00036 -0.00735 0.01408 -0.15779 -0.02515 -0.03943 0.12805 -0.05014 0.00103 0.00547 0.00902 -0.00989 0.03424 0.10996 0.01217 -0.01833 -0.06139 0.02413 -0.00018 0.03613 0.01580 -0.00333 0.12093 0.24024 0.00276 -0.00325 -0.00055 -0.00215 -0.00439 0.14433 0.18973 0.15329 -0.02465 0.08023 -0.02521 -0.00019 0.20676 -0.17642 0.02612 0.06008 0.06671 0.05416 0.05044 -0.11304 -0.01274 0.01714 0.11751 -0.10321 0.01269 -0.06785 -0.13180 -0.06910 0.01067 0.05717 0.00710 0.03503 -0.05670 0.04919 -0.00798 0.07791 -0.04154 0.12348 0.35387 0.08176 -0.01259 -0.44846 -0.00005 0.03267 0.20581 4.47742 -6.28281 8.56293 -0.04186 0.05815 -0.00717 0.07388 -0.00256 -0.07713 -0.03682 0.16195 1.73050 -0.70716 0.08534 -0.08362 -0.00811 -0.17302 -0.00152 -0.03540 0.05150 -0.28098 -3.58346 1.42429 0.02135 0.03887 0.00111 -0.09122 0.00102 0.01698 0.00523 -0.00081 -1.13646 0.58375 -0.00031 -0.00537 -0.00757 0.02114 -0.00261 0.00619 -0.00851 0.00634 0.00059 0.00202 -0.00224 0.00125 0.01610 0.00825 0.00681 -0.00837 0.01956 0.00382 -0.00089 -0.00241 0.00354 -0.00703 0.00648 -0.00246 -0.00004 -0.01387 0.00525 0.00322 0.00401 0.00560 -0.00097 0.00149 -0.00615 0.00803 -0.01161 -0.03048 -0.01610 -0.00441 -0.00281 0.00011 0.00034 -0.00066 0.00859 0.01075 0.00849 0.01378 0.01524 -0.00709 -0.00276 0.00258 0.00066 -0.00543 0.00008 -0.00268 -0.00002 -0.00005 -0.00011 -0.01044 -0.00769 0.00325 0.00106 -0.00890 0.00012 -0.00434 -0.00003 -0.00008 -0.00018 -0.01758 -0.01282 0.00556 -0.00911 0.02269 0.14777 0.01021 -0.05901 -0.03097 -0.14034 0.00576 -0.00484 -0.00976 -0.00955 -0.02061 0.08499 -0.01059 -0.03389 -0.01781 -0.08051 -0.01396 0.00478 0.01743 -0.05478 0.04011 -0.04044 0.01404 0.01624 0.00847 0.03862 -0.00672 -0.00718 0.00117 -0.00205 0.02900 -0.00020 0.01221 0.00009 0.00027 0.00022 0.06656 0.04352 -0.02214 -0.01426 0.03568 0.22955 0.01506 -0.09161 -0.04734 -0.21337 0.00594 -0.00513 -0.01492 -0.01375 -0.03430 0.13218 -0.01555 -0.05261 -0.02722 -0.12253 -0.01787 0.00330 0.02577 -0.08296 0.05900 -0.06277 0.02076 0.02522 0.01318 0.05848 -0.01334 -0.01012 0.00101 -0.01959 0.02947 -0.00275 0.03612 0.00021 0.00033 0.00421 0.10801 0.05628 -0.01193 -0.00364 0.02343 0.22621 0.01745 -0.09476 -0.06776 -0.33565 0.06007 -0.05685 -0.02968 -0.00125 -0.01407 0.12966 -0.01956 -0.05445 -0.03918 -0.19211 -0.10836 0.09121 0.05650 -0.01914 0.05730 -0.06220 0.02099 0.02584 0.01583 0.09443 -0.00428 -0.01884 0.00493 -0.02556 0.03949 -0.01518 -0.00456 0.00242 0.00120 0.03111 0.06929 0.97493 0.90532 0.01523 0.01672 0.01411 -0.00999 -0.02267 -0.07286 -0.26450 0.57071 -0.21554 -0.10483 -0.02543 -0.02226 0.00968 0.01196 -0.01401 -0.04416 -0.16755 -1.03177 0.37959 -0.09095 -0.00178 0.01603 -0.00280 -0.01094 0.00497 0.01750 0.07909 -0.05790 0.08570 -0.55551 -0.00185 0.00123 -0.00217 0.00272 -0.00790 -0.00875 0.00433 -0.00062 0.00120 0.00815 -0.01017 0.00012 0.00277 0.00045 0.01597 0.01696 -0.01166 0.00066 0.00067 0.00028 0.01649 -0.00010 0.00547 0.00082 0.00835 0.01045 -0.00129 0.00179 -0.00301 0.00362 -0.00504 0.00112 0.01279 0.00078 -0.00052 0.00410 0.01570 -0.00377 0.00335 0.00364 0.00038 0.00189 -0.00607 0.00154 0.00557 0.00346 -0.01215 -0.00586 0.00425 0.00772 0.00321 0.00852 0.00011 -0.00830 0.00004 -0.00002 0.00003 -0.01832 -0.01717 -0.00163 0.00517 0.01381 0.00017 -0.01344 0.00006 -0.00004 0.00005 -0.03016 -0.02855 -0.00254 0.00852 -0.02087 -0.14128 0.01234 -0.04451 0.07500 -0.09997 0.00314 0.00937 0.01093 -0.01870 0.01731 -0.08052 -0.00516 -0.02544 0.04268 -0.05697 -0.01081 -0.03037 -0.01141 -0.01052 -0.04022 0.03867 0.03587 0.01225 -0.02054 0.02768 -0.01054 -0.02686 0.00619 -0.01447 -0.03985 -0.00052 0.04067 -0.00019 0.00005 -0.00009 0.09431 0.09559 0.00371 0.01203 -0.02910 -0.22054 0.01795 -0.06815 0.11168 -0.15055 0.00237 0.01465 0.01744 -0.02598 0.02176 -0.12577 -0.00869 -0.03894 0.06351 -0.08564 -0.01412 -0.04750 -0.01982 -0.01468 -0.06104 0.06043 0.04989 0.01875 -0.03061 0.04163 -0.02040 -0.04274 0.00968 -0.04032 -0.07482 -0.00054 0.08336 -0.00033 0.00133 -0.00173 0.32938 0.19189 0.07726 0.01630 -0.01469 -0.21038 0.01545 -0.07101 0.16973 -0.24879 -0.00431 0.01731 0.02013 -0.03938 -0.00240 -0.12024 -0.00083 -0.04056 0.09740 -0.14276 0.00982 -0.07741 -0.00115 -0.02480 -0.05889 0.05691 0.05698 0.01958 -0.04639 0.06920 0.00859 -0.08923 0.03649 -0.04969 -0.09238 0.00057 0.06007 -0.00088 -0.00104 -0.00683 -0.72698 -0.49333 -0.47745 0.01107 -0.01555 -0.02208 -0.02373 -0.01092 0.09126 -0.23325 0.09757 -0.11500 0.01740 -0.03352 0.01904 -0.00883 0.06140 -0.00725 0.05366 -0.14904 -0.48717 -0.13808 0.07528 -0.02539 -0.01824 0.00751 0.04094 0.00272 -0.02700 0.05478 -0.66527 -0.72221 0.21985 -0.00171 -0.00165 0.00048 -0.00086 -0.00739 0.00187 0.00364 -0.00137 0.00328 0.00244 -0.00211 0.00650 -0.00131 -0.00030 0.01332 -0.00398 -0.00467 0.00072 0.00296 0.00188 0.00279 -0.01240 0.00004 -0.00065 0.01082 -0.00156 -0.00943 0.00026 -0.00393 -0.00499 -0.00130 0.00248 0.00224 0.00052 0.01229 0.00188 -0.02257 -0.00275 0.00268 0.00359 -0.00048 -0.00239 -0.00165 0.00065 -0.00225 -0.00234 0.01066 -0.00474 0.00236 0.00307 0.01642 0.02232 -0.00000 -0.00138 -0.00003 0.00006 0.00001 -0.00813 -0.00647 -0.00902 0.02505 0.03464 0.00000 -0.00217 -0.00004 0.00010 0.00002 -0.01368 -0.01087 -0.01550 -0.01606 -0.08960 -0.00578 -0.03095 0.04343 -0.14550 -0.01605 0.00037 0.00767 0.01348 0.02510 0.10263 -0.00331 0.12494 0.02469 -0.08306 -0.00901 -0.00169 -0.01718 -0.00890 -0.00659 -0.11299 0.00122 0.14675 -0.01199 0.04000 0.00429 -0.00232 -0.00645 0.02341 -0.06184 -0.08519 -0.00004 0.00730 0.00010 -0.00037 -0.00005 0.06212 0.05035 0.07147 -0.02113 -0.11770 -0.01025 -0.03958 0.06837 -0.24382 -0.02833 0.00625 0.02019 0.02296 0.03212 0.13506 -0.00596 0.15781 0.03891 -0.13924 -0.01579 -0.00857 -0.04156 -0.01093 -0.01041 -0.14791 0.00236 0.18353 -0.01884 0.06714 0.00765 0.00416 -0.00954 0.04359 -0.04250 -0.18718 0.00055 0.00257 -0.00021 -0.00181 0.00008 -0.23953 -0.21479 -0.31801 -0.00804 -0.03298 -0.00454 -0.02638 0.03257 -0.27773 -0.04291 0.06954 0.03746 0.18189 0.00693 0.03849 -0.00245 0.11678 0.01833 -0.15864 -0.02356 -0.08396 0.03570 -0.25156 -0.01349 -0.04051 0.00034 0.14652 -0.00882 0.07673 0.01152 0.08000 0.21292 0.11077 -0.01947 -0.08059 0.00018 0.00987 -0.00021 -0.00090 0.00795 -2.45066 -2.07803 -1.44678 -0.00633 0.01120 0.00159 -0.00202 0.00681 -0.09734 -0.04930 0.04193 -0.03280 0.07098 0.01251 -0.00999 0.00373 0.02393 0.00390 -0.05398 -0.02213 0.18344 0.79940 -0.23367 0.00348 0.01985 0.00139 0.04227 -0.00181 0.02912 0.01094 0.53359 1.55312 -0.42090 -0.00272 -0.00609 -0.00170 0.01366 0.00394 -0.00411 -0.00368 -0.00202 -0.00490 0.00274 0.00111 0.01272 0.00313 0.00623 -0.00590 0.00700 0.00780 -0.00203 -0.00251 0.00012 -0.00410 -0.02585 0.00248 -0.00346 -0.00800 0.00660 0.00284 0.00392 0.00106 0.00236 0.00065 0.00410 0.00265 0.00581 -0.01573 0.00932 -0.00421 -0.00299 -0.00155 0.00164 -0.00089 -0.00657 -0.00045 0.00695 0.00657 -0.00277 0.00485 -0.00303 -0.00144 0.00201 0.01682 -0.01417 0.00014 -0.00495 0.00004 -0.00014 0.00039 -0.00087 -0.01599 -0.01550 0.01843 -0.03666 -0.00039 -0.01284 0.00012 -0.00023 0.00144 0.00268 -0.07639 -0.05413 -0.01079 0.00397 0.00210 0.02001 -0.00045 0.00063 -0.00567 -0.32998 -0.39694 0.08206 -0.00517 0.00658 0.00117 -0.00001 -0.00016 0.00267 0.00378 -0.89278 -1.54652 -0.24574 -0.00032 -0.00095 -0.01242 0.00041 -0.00383 0.00826 -0.01637 -0.00162 -0.00497 -0.00146 0.00095 -0.00012 -0.00709 -0.00043 -0.00217 0.00468 -0.00942 0.00720 0.01322 0.00366 0.00045 -0.00368 0.00340 0.00074 0.00105 -0.00224 0.00461 0.00881 0.00963 -0.00041 0.00027 0.00163 0.00005 0.00108 -0.00004 -0.00003 -0.00007 -0.01970 0.01987 0.01162 0.00044 0.00271 0.00008 0.00173 -0.00006 -0.00004 -0.00012 -0.03219 0.03254 0.01934 0.03268 -0.01601 -0.08299 -0.00768 0.01897 0.00347 -0.00826 -0.01001 0.00044 -0.00293 0.03508 0.01465 -0.04803 0.00831 0.01105 0.00229 -0.00464 0.01570 -0.00371 0.01679 0.19326 -0.02853 0.02302 -0.01015 -0.00459 0.00027 0.00193 -0.00402 -0.00698 0.03084 -0.00072 -0.00973 -0.00040 -0.00471 0.00015 0.00003 0.00056 0.09033 -0.09606 -0.06374 0.04915 -0.02543 -0.12182 -0.01160 0.02630 0.00120 -0.02151 -0.01454 -0.00098 -0.00415 0.05116 0.02486 -0.07061 0.01273 0.01537 0.00111 -0.01199 0.02123 -0.00478 0.02862 0.28662 -0.04187 0.03383 -0.01475 -0.00639 0.00113 0.00551 -0.00924 -0.01178 0.05434 0.00062 -0.00736 0.00255 -0.00665 0.00047 0.00164 -0.00161 0.52180 -0.45684 -0.18575 0.03482 -0.01687 -0.10977 -0.00932 0.03223 0.02692 -0.03904 0.03244 -0.05222 -0.04567 0.03419 0.01244 -0.06431 0.01006 0.01888 0.01687 -0.02212 -0.04614 0.08249 0.09849 0.20566 -0.03907 0.03134 -0.01253 -0.00714 0.00330 0.00677 0.02156 -0.03261 0.05682 -0.04451 0.00095 0.00334 0.04957 -0.00005 0.00378 -0.05988 4.05111 -4.41036 -2.62748 -0.01144 0.00191 0.01604 0.01019 0.00594 0.07244 -0.11339 0.02542 -0.01462 -0.12314 0.00848 -0.00459 0.00767 -0.01677 0.00335 0.04521 -0.04489 -0.09795 -0.00534 0.34874 -0.00678 -0.00638 -0.00483 -0.00218 0.00009 0.00364 0.03203 -0.24391 -0.30013 0.65504 0.01535 0.00009 -0.00304 0.00021 0.00011 -0.00137 0.00305 -0.00332 0.00002 0.00060 -0.00188 0.00132 0.00935 0.00061 -0.00054 0.00322 -0.00621 0.00092 -0.00156 0.00088 0.01111 -0.00323 0.01072 -0.00127 -0.00250 0.00019 -0.01148 -0.00005 0.00227 -0.00117 -0.00709 0.00320 0.01701 0.00135 -0.00655 -0.00434 -0.02536 -0.00436 -0.00043 0.00048 -0.00795 0.00398 -0.00786 0.00161 0.00379 0.00347 0.01273 -0.00780 0.00053 0.00049 -0.06709 0.01577 -0.08273 0.00592 0.02095 0.00544 0.03177 -0.00111 0.00109 -0.00180 -0.09510 0.02355 -0.12480 0.01074 0.03191 0.01035 0.08154 -0.01328 0.00255 -0.00558 -0.00564 0.00811 -0.04104 -0.00439 0.01331 -0.01842 0.18325 -0.21148 0.26889 0.16391 -0.00787 0.00240 -0.03500 0.00119 -0.00362 -0.04868 0.27942 -1.22337 0.95617 1.43080 0.00677 -0.00176 0.00060 -0.00082 -0.00063 -0.00104 0.00020 -0.00773 0.00319 0.00333 0.00886 -0.00077 0.00445 -0.00027 -0.00092 0.00078 0.00229 -0.00107 0.00360 0.00543 0.00517 -0.00035 -0.00523 0.00002 0.00143 0.00094 -0.00181 0.00497 -0.00368 -0.00324 -0.08925 0.01893 0.07529 0.00732 -0.01936 -0.00487 -0.02910 -0.00096 0.00081 -0.00241 -0.12742 0.02866 0.11348 0.01270 -0.02940 -0.00743 -0.07630 -0.01372 0.00002 -0.00240 -0.01687 0.01052 0.03797 -0.00311 -0.01144 0.02983 -0.15613 -0.20260 0.28430 0.13490 -0.01788 0.00393 0.03043 0.00260 0.00518 0.06172 -0.23986 -1.19956 1.00933 1.40705 -0.01110 0.00169 0.00454 0.00068 -0.00137 -0.00007 0.00245 0.00583 -0.00548 -0.00730 0.00005 0.00091 -0.00109 0.00054 -0.00030 -0.00168 -0.00037 0.00677 -0.00140 -0.00058 0.00662 -0.00075 0.00465 -0.00016 -0.00109 -0.00063 0.00122 0.00241 -0.00196 -0.00146 0.15891 -0.01927 0.00756 -0.00611 -0.00163 -0.00073 -0.00292 -0.00177 0.00146 0.00796 0.23082 -0.02765 0.01076 -0.00812 -0.00315 -0.00353 -0.00665 -0.01736 -0.00170 -0.00380 0.05067 -0.00278 0.00270 -0.00689 -0.00185 -0.01383 -0.00761 -0.17716 0.35483 0.06355 0.02302 0.00088 0.00500 0.00664 -0.00117 -0.01798 -0.03636 -0.59512 1.94275 -1.12310 0.00470 -0.00127 -0.00457 -0.00045 0.00129 0.00123 0.00025 -0.00142 -0.00129 -0.00020 -0.00928 0.00221 -0.00300 0.00076 0.00095 0.00111 -0.00029 0.00025 0.00425 -0.00070 -0.01149 0.00109 0.00039 0.00028 -0.00024 -0.00047 -0.00025 -0.00734 0.00772 -0.00331 -0.01899 -0.10286 -0.00031 0.14184 -0.00007 0.00007 -0.00005 -0.00249 -0.00522 0.01302 -0.02766 -0.16038 -0.00062 0.23024 -0.00005 0.00008 -0.00012 0.00049 -0.02540 0.01806 -0.00375 -0.07242 0.00039 0.07182 -0.00018 0.00024 -0.00001 -0.07221 -0.08970 0.02981 0.00480 -0.00974 -0.00238 -0.04252 -0.00012 -0.00284 0.00067 0.04213 -1.26738 0.76434 -0.00041 -0.00227 -0.00035 -0.00518 0.00327 -0.01417 -0.00151 -0.00034 0.00031 0.00126 0.00176 0.00911 -0.00020 0.00076 0.00186 -0.00810 -0.00083 -0.00012 -0.00092 -0.00381 0.00215 0.01069 0.00015 -0.01733 -0.00090 0.00389 0.00040 -0.00151 -0.00054 -0.00541 -0.03439 -0.08944 0.00013 -0.14510 0.00011 0.00003 0.00002 0.00903 0.01192 0.00276 -0.05542 -0.13807 0.00014 -0.23550 0.00022 0.00000 -0.00020 0.03103 0.05288 -0.00687 -0.02199 -0.06333 -0.00005 -0.08405 0.00002 0.00061 0.00230 -0.07877 -0.05102 -0.06414 0.03274 -0.00160 0.00355 0.01131 0.00014 0.00289 0.00718 1.10577 1.54841 -0.02801 0.00155 0.00103 -0.00049 0.00852 0.00326 -0.01447 -0.00210 -0.00037 -0.00109 -0.00026 -0.00405 -0.00700 -0.00027 -0.01570 0.00188 -0.00825 -0.00120 0.00164 0.00369 0.00285 -0.00279 -0.01074 0.00012 -0.00155 -0.00090 0.00397 0.00054 0.00198 0.00396 0.00310 -0.01105 -0.00879 -0.00003 0.00263 0.00002 -0.00002 0.00013 0.00574 0.00471 -0.00988 -0.01780 -0.01427 -0.00004 0.00413 0.00002 -0.00004 0.00020 0.00888 0.00781 -0.01615 -0.01250 0.01781 0.00223 -0.00524 -0.11145 -0.06808 0.19387 0.00709 -0.00426 -0.01670 0.03635 -0.02855 0.00118 0.00908 -0.06387 -0.03889 0.11059 0.00001 0.00103 0.01129 0.02970 0.00570 -0.00055 0.00021 0.03031 0.01855 -0.05229 0.02476 -0.01575 -0.02649 0.05866 0.04864 -0.00007 -0.01027 -0.00007 0.00012 -0.00029 -0.00328 -0.02462 0.04292 -0.02010 0.02825 0.00430 -0.00806 -0.18716 -0.11563 0.31593 0.01226 -0.00729 -0.03295 0.05672 -0.04483 0.00221 0.01382 -0.10726 -0.06640 0.18040 -0.00056 0.00108 0.03018 0.04517 0.00990 -0.00100 0.00001 0.05084 0.03129 -0.08544 0.04324 -0.02705 -0.04101 0.09457 0.07246 0.00044 -0.04057 -0.00035 -0.00374 -0.00334 -0.21542 0.01113 0.22023 0.00289 0.01147 0.00136 -0.00904 -0.14344 -0.14357 0.54848 -0.00902 0.02410 -0.05517 0.02553 -0.01850 0.00250 0.00988 -0.08269 -0.08212 0.31086 0.02226 0.00455 -0.02606 0.05999 0.00394 0.00117 -0.01168 0.03914 0.03861 -0.14439 0.00283 0.08537 -0.21815 0.01202 0.05280 0.00351 -0.09897 -0.00053 0.00058 0.00469 0.62866 -0.41031 1.94110 -0.00657 0.01146 0.00434 0.00611 0.00606 -0.03143 0.21351 0.16512 0.16596 0.10845 0.01069 -0.01200 0.00119 -0.02485 0.00324 -0.00817 0.15265 -0.00667 -0.31611 -0.11389 -0.00093 0.01693 0.00062 -0.02936 -0.00162 0.00663 -0.06220 0.60283 -0.03395 0.00349 -0.00362 -0.00567 -0.00482 0.00552 0.00750 0.00099 0.00438 0.01547 -0.00615 -0.02239 -0.00602 -0.00231 0.01390 0.00237 -0.01442 -0.00461 -0.00859 0.00954 -0.00531 -0.01368 0.00839 -0.00049 -0.00180 -0.00126 -0.00934 0.00358 -0.00413 0.00312 0.00825 0.00156 -0.00257 -0.00067 -0.02986 0.00235 -0.00519 0.01948 0.00244 -0.00591 -0.00657 0.00109 0.00048 -0.00083 0.02064 0.00306 -0.00182 -0.01190 -0.00390 -0.01106 -0.00652 0.00437 -0.00086 0.00078 0.00005 -0.00071 -0.00004 -0.00002 -0.00021 -0.01409 -0.00108 0.01295 -0.00143 0.00131 0.00008 -0.00118 -0.00006 -0.00004 -0.00035 -0.02377 -0.00187 0.02197 -0.00065 -0.01697 0.00263 0.00725 0.07515 0.02842 -0.07730 0.00735 0.00387 -0.00584 -0.01192 0.02848 0.00075 -0.00928 0.04326 0.01649 -0.04389 -0.00426 -0.01067 -0.00175 -0.02076 -0.00334 -0.00084 0.00663 -0.02028 -0.00773 0.02152 0.01956 -0.00784 -0.02805 0.00434 -0.00471 -0.00028 0.00417 0.00022 0.00019 0.00123 0.08520 0.00686 -0.08176 -0.00104 -0.02456 0.00386 0.01044 0.10831 0.04070 -0.11085 0.01062 0.00510 -0.00793 -0.01683 0.04144 0.00110 -0.01344 0.06237 0.02368 -0.06286 -0.00724 -0.01425 -0.00282 -0.02951 -0.00441 -0.00129 0.00939 -0.02922 -0.01106 0.03092 0.02660 -0.01161 -0.03876 0.00960 -0.00298 -0.00058 0.00279 0.00035 0.00002 0.00228 0.13019 0.01624 -0.09757 0.00218 -0.02230 0.00405 0.00938 0.10793 0.04749 -0.13106 0.01803 0.01305 -0.01670 -0.01927 0.03837 0.00117 -0.01253 0.06211 0.02725 -0.07479 -0.00436 -0.02570 0.00044 -0.02313 -0.00239 -0.00107 0.00738 -0.02918 -0.01294 0.03657 0.05691 -0.00074 -0.06777 0.02439 -0.01650 0.00318 -0.00558 -0.00042 0.00047 0.00437 0.05517 0.11130 -0.57972 0.00287 -0.00729 -0.00249 0.00121 0.03034 0.02560 -0.12030 -0.02185 -0.03967 -0.05351 -0.00148 0.00908 -0.00129 -0.00274 0.01735 0.01533 -0.06834 -0.01404 0.07592 0.02622 0.00609 -0.00778 0.00197 -0.00120 -0.00844 -0.00641 0.03569 -0.09623 -0.00165 -0.14197 0.00002 -0.00019 -0.00018 0.00018 0.00069 0.00119 -0.00347 0.00060 0.00050 0.00110 -0.00036 -0.00030 0.00039 0.00014 -0.00130 -0.00235 0.00668 0.00037 0.00088 0.00043 0.00030 0.00034 0.00006 -0.00012 -0.00088 -0.00139 0.00449 0.00016 -0.00084 -0.00043 0.00010 -0.00004 -0.00041 0.00006 -0.00064 -0.00047 0.00315 -0.00029 0.00004 0.00050 0.00045 0.00012 0.00032 0.00003 -0.00007 -0.00050 0.00053 -0.00046 -0.00054 0.00051 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 H 1S 2S 3S 4S 5PX 5PY 5PZ 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10452 0.88452 0.18602 0.22680 0.21750 0.76795 0.45977 0.51495 0.49875 0.46229 0.25220 0.19566 0.16593 -0.00319 0.02414 0.00377 0.04105 0.01643 0.01484 0.02313 0.01310 0.00847 0.26584 0.46993 -0.01039 -0.07492 0.00502 0.00673 0.01414 1.10448 0.88467 0.20659 0.23374 0.18881 0.75778 0.50771 0.53789 0.46294 0.47364 0.31696 0.21483 0.09638 0.22694 -0.03071 -0.13617 -0.11286 0.02810 0.01459 0.01297 0.00747 0.01019 1.09528 0.89606 0.27975 0.26462 0.25601 0.85403 0.63758 0.60783 0.58892 0.62432 0.47759 0.37178 0.32718 -0.21234 -0.04606 -0.00592 -0.03684 0.00666 0.00794 0.01342 0.00657 0.00553 1.09523 0.89594 0.27932 0.26741 0.26218 0.84813 0.63562 0.60862 0.60574 0.65148 0.46073 0.36136 0.34871 -0.18517 -0.01330 0.07383 0.00882 0.00608 0.00580 0.01086 0.00534 0.00473 1.13283 0.85403 0.07282 0.17131 0.20999 0.67957 0.16238 0.34880 0.42221 0.48382 0.04464 0.13620 0.21166 0.08177 0.00097 0.02039 0.00539 0.01126 0.00774 0.01662 0.00883 0.00839 0.25802 0.37364 -0.11575 -0.02157 0.01074 0.01783 0.01119 1.10437 0.88491 0.21728 0.18080 0.23860 0.74086 0.52554 0.45574 0.56199 0.51332 0.27738 0.16580 0.34520 0.14690 -0.00230 -0.01864 -0.00832 0.01078 0.00629 0.00906 0.01308 0.01693 0.26885 0.46634 0.00306 -0.01188 0.00607 0.00778 0.00831 0.26891 0.46748 0.01084 -0.00847 0.01286 0.00325 0.00616 0.26878 0.47440 0.02008 0.00845 0.00468 0.00555 0.01238 0.26147 0.55450 0.14662 -0.02021 0.00119 0.00243 0.01089 0.26146 0.55694 0.14788 0.02854 0.00241 0.00864 0.00351 1.10451 0.88494 0.20197 0.22395 0.19639 0.76568 0.49253 0.50626 0.46440 0.22805 0.17423 0.11409 -0.12148 0.05681 0.03886 0.01881 0.05964 0.05425 0.04497 0.05913 0.02801 0.02282 1.07787 0.91679 0.41260 0.42796 0.33286 1.08977 0.81955 0.84438 0.69553 0.88998 0.57864 0.60431 0.40630 -0.00348 -0.00472 -0.00973 -0.00534 0.00318 0.00217 0.00145 0.00024 0.00019 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H C N N B H C H H H H H C F -0.078595 0.323653 -0.006948 -0.019885 -0.237455 -0.091610 0.465888 -0.385579 0.251465 0.238975 0.205681 0.043116 -0.009393 0.381161 -0.080472 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 8 14 15 C C N N B C C F 0.245058 -0.006948 -0.019885 0.228433 -0.057887 0.310542 0.381161 -0.080472 1.00000 62.372 -23.961 84.409 12.944 -5.758 80.387 60.245 -17.372 77.924 8.828 -0.918 78.256 -73.8169 -25.9021 -0.0009 -0.0007 0.0006 36.1971 147.5597 184.0236 233.6317 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 144.2052 181.3781 233.5493 238.4257 274.4089 325.7332 425.5726 512.9394 593.3011 654.2622 661.9845 664.1587 726.8439 849.8150 855.5041 897.7853 1013.4888 1026.6620 1099.3222 1165.9325 1175.9937 1241.7408 1274.2919 1291.7599 1383.2600 1402.2191 1477.3747 1502.7827 1514.8483 1561.1922 1664.6794 1704.6827 2624.9574 2724.8931 3090.8304 3184.3633 3207.8699 3297.5433 3645.3183 2.2099 1.8796 2.0961 2.1258 4.0436 2.9665 1.3369 3.7065 4.7601 3.4537 1.2279 5.8016 7.6292 4.0974 1.4525 1.3265 1.4181 4.6069 1.6193 1.3135 1.4241 1.9850 1.6267 2.0085 4.5517 2.7770 1.2577 1.0375 1.0881 6.7011 6.2070 5.9715 1.0529 1.1330 1.0329 1.1092 1.1066 1.1028 1.0838 0.0271 0.0364 0.0674 0.0712 0.1794 0.1854 0.1427 0.5746 0.9872 0.8710 0.3170 1.5078 2.3747 1.7434 0.6264 0.6300 0.8582 2.8610 1.1530 1.0520 1.1604 1.8033 1.5563 1.9747 5.1313 3.2170 1.6173 1.3805 1.4711 9.6229 10.1342 10.2241 4.2746 4.9567 5.8139 6.6267 6.7094 7.0652 8.4850 0.9264 1.1348 2.0755 3.1969 4.7478 0.1172 0.2861 11.2672 19.5906 1.4805 92.3007 27.1240 41.0703 12.3634 12.3602 36.7762 41.7349 0.6508 17.5147 0.1423 35.4113 133.2854 24.0982 42.5264 9.0932 3.1728 13.9619 22.0999 6.8630 110.3158 240.6239 300.5355 109.3780 85.0400 3.3024 0.1121 0.0447 19.5687 243.8781 -0.12 -0.07 0.04 -0.14 -0.07 0.04 -0.07 -0.04 0.02 -0.10 -0.06 0.03 -0.04 -0.02 0.01 0.16 0.08 -0.05 -0.00 0.00 0.00 0.13 0.07 -0.05 0.48 0.08 0.23 0.25 0.29 -0.45 -0.16 -0.06 -0.01 0.19 0.09 -0.06 0.33 0.18 -0.10 -0.05 -0.03 0.02 0.02 0.02 -0.00 -0.02 -0.01 0.01 0.03 0.02 -0.01 -0.09 -0.05 0.03 0.01 0.01 -0.01 -0.12 -0.07 0.04 0.10 0.06 -0.04 -0.14 -0.08 0.04 -0.02 -0.00 0.02 -0.30 -0.15 -0.36 -0.20 -0.08 0.52 0.42 0.24 -0.05 0.23 0.11 -0.07 0.16 0.09 -0.06 -0.02 -0.01 0.00 0.11 0.04 -0.04 -0.06 -0.10 -0.02 -0.09 -0.15 0.01 0.02 -0.03 -0.06 -0.05 -0.06 -0.00 0.09 0.03 -0.09 -0.03 0.10 0.13 0.12 0.07 -0.12 0.10 0.04 0.08 0.02 -0.11 -0.14 -0.05 0.17 0.40 0.46 0.16 0.06 -0.35 0.25 0.13 0.21 0.11 0.35 0.00 -0.00 -0.04 -0.07 -0.01 -0.02 0.10 -0.01 -0.06 0.16 -0.00 -0.06 -0.02 -0.06 -0.05 0.07 0.01 -0.03 -0.11 -0.09 -0.03 -0.00 0.11 0.12 -0.19 -0.11 -0.04 -0.04 -0.05 0.10 0.03 0.18 0.39 0.08 -0.09 -0.20 -0.34 -0.32 0.19 -0.04 0.42 0.05 0.06 0.02 0.39 -0.02 -0.01 -0.03 0.02 0.07 -0.03 0.02 -0.07 0.04 0.02 -0.08 0.05 0.00 -0.08 0.00 0.07 -0.03 0.04 0.02 -0.04 -0.03 0.03 0.00 0.07 -0.00 -0.03 -0.05 -0.01 -0.12 -0.29 -0.06 -0.28 -0.49 0.01 -0.33 -0.24 -0.04 0.17 -0.42 -0.10 0.08 0.07 0.17 0.03 0.16 0.04 0.00 0.04 -0.12 0.24 0.13 -0.08 -0.04 0.02 -0.13 -0.06 0.03 -0.17 -0.09 0.05 0.20 0.13 -0.06 0.02 0.02 0.00 0.04 0.01 -0.03 -0.06 -0.02 0.02 -0.02 0.00 0.03 -0.14 0.16 0.09 0.03 -0.16 -0.01 -0.13 -0.09 0.06 -0.35 -0.23 0.08 0.61 0.34 -0.20 0.14 0.09 -0.04 -0.09 -0.09 0.02 -0.07 -0.04 0.02 -0.12 -0.07 0.03 -0.06 -0.03 0.02 0.04 0.02 -0.01 0.04 0.02 -0.01 0.01 0.02 0.00 0.04 0.01 -0.01 0.01 -0.00 0.01 -0.02 0.02 0.01 0.01 -0.02 0.01 0.00 -0.02 0.01 0.65 0.38 -0.17 -0.50 -0.27 0.13 0.08 0.04 -0.03 -0.04 -0.02 0.01 -0.08 0.12 -0.07 -0.18 0.26 -0.15 -0.03 0.11 0.14 0.02 -0.10 -0.15 0.07 -0.08 0.10 -0.00 0.02 0.02 0.20 -0.18 0.30 0.09 -0.12 0.10 0.04 -0.00 0.17 0.03 0.03 0.20 0.23 -0.30 0.19 0.13 -0.32 0.08 -0.08 0.13 -0.31 0.04 -0.14 -0.10 -0.10 0.16 -0.04 -0.00 0.03 0.05 0.05 -0.03 0.09 -0.09 0.10 -0.13 0.06 -0.06 0.08 0.00 -0.02 -0.03 -0.24 0.28 -0.27 0.06 -0.03 -0.00 0.12 -0.18 0.03 0.10 -0.20 0.01 0.12 -0.20 0.03 0.09 -0.13 0.00 -0.29 0.34 -0.29 -0.24 0.30 -0.30 0.04 -0.04 0.07 0.06 -0.05 0.13 -0.17 -0.10 0.06 -0.59 -0.33 0.17 0.25 0.15 -0.06 0.15 0.08 -0.03 -0.18 -0.08 0.05 0.02 0.01 0.00 0.40 0.25 -0.11 0.03 -0.01 -0.00 -0.06 0.05 -0.01 0.05 -0.13 0.01 -0.01 -0.02 -0.00 -0.12 -0.07 0.04 -0.13 -0.08 0.04 -0.05 -0.01 0.00 -0.00 -0.00 -0.03 0.06 0.03 -0.00 0.09 0.05 -0.01 -0.08 -0.05 0.03 0.01 0.00 0.01 -0.03 0.01 0.01 -0.01 -0.01 0.01 0.82 0.49 -0.22 0.01 -0.02 -0.00 0.01 -0.02 -0.00 0.02 -0.03 -0.01 -0.01 -0.00 -0.01 0.06 0.04 -0.01 0.04 0.02 0.01 -0.05 -0.01 0.00 -0.01 -0.00 -0.02 -0.05 -0.02 -0.19 -0.06 -0.09 -0.16 0.02 -0.04 -0.07 -0.05 0.06 -0.15 0.08 -0.24 -0.03 -0.03 0.03 -0.05 0.45 -0.01 -0.16 -0.16 0.28 -0.01 -0.16 0.36 0.08 -0.20 0.37 0.06 -0.02 0.06 0.11 -0.02 0.00 -0.04 -0.04 0.03 -0.08 0.10 -0.16 0.10 0.05 0.03 0.28 0.05 0.03 -0.00 0.31 0.17 -0.07 0.08 0.05 -0.02 -0.23 -0.13 0.07 -0.27 -0.15 0.07 0.01 0.00 -0.00 0.30 0.18 -0.09 -0.02 -0.02 0.01 0.17 -0.18 -0.00 -0.06 0.21 -0.03 0.08 0.06 -0.02 -0.18 -0.10 0.05 0.01 0.01 -0.00 0.51 0.30 -0.14 -0.07 -0.04 0.01 -0.09 0.09 -0.18 -0.27 0.22 -0.27 -0.02 0.02 -0.02 -0.05 0.03 -0.12 -0.10 0.14 -0.06 0.09 -0.13 0.06 -0.24 0.28 -0.32 0.12 -0.20 0.01 0.07 -0.10 0.07 0.06 -0.07 0.09 0.21 -0.31 0.05 0.05 -0.01 0.04 0.19 -0.19 0.27 -0.04 0.10 0.06 0.08 -0.04 0.20 -0.01 0.04 0.03 -0.09 0.09 -0.00 0.00 0.01 0.01 -0.00 -0.01 -0.02 0.02 0.01 0.08 0.01 -0.10 -0.14 0.07 -0.06 0.20 -0.01 0.02 -0.00 -0.01 0.03 0.01 -0.02 0.04 0.01 0.01 -0.02 0.01 -0.35 0.55 -0.25 0.29 -0.26 0.49 0.01 -0.03 -0.01 -0.01 0.01 -0.01 -0.14 -0.07 0.03 0.82 0.46 -0.22 0.03 0.02 -0.01 0.03 0.02 -0.01 0.01 0.01 0.00 0.02 0.00 -0.01 0.06 0.04 -0.01 0.00 -0.00 -0.00 -0.03 0.03 0.01 0.01 -0.04 -0.00 -0.01 -0.03 0.01 -0.09 -0.03 0.02 -0.09 -0.07 0.04 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.03 0.00 0.02 0.09 0.07 -0.01 0.06 0.04 -0.02 0.00 0.00 0.01 -0.00 -0.02 -0.02 -0.15 -0.09 0.04 -0.01 -0.01 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.57 0.28 -0.14 0.62 0.34 -0.14 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.07 -0.24 -0.23 0.20 -0.41 -0.17 0.08 -0.12 -0.02 -0.03 0.00 -0.08 -0.01 0.17 0.33 -0.08 0.06 -0.02 0.05 0.11 0.48 0.00 -0.02 -0.02 0.01 -0.00 -0.00 -0.01 0.01 -0.01 0.05 -0.08 0.01 0.03 0.16 -0.08 -0.05 0.23 -0.34 -0.04 0.08 0.01 -0.01 0.02 0.01 -0.06 0.03 -0.15 -0.15 0.17 -0.24 0.01 -0.01 -0.01 0.00 0.03 0.09 0.03 -0.04 0.02 0.00 -0.01 -0.00 0.05 -0.06 0.05 0.03 0.01 0.12 0.04 -0.32 -0.22 0.24 -0.38 -0.21 -0.35 0.53 -0.13 0.00 -0.01 -0.00 0.02 -0.02 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.00 0.01 0.01 -0.01 -0.00 0.00 -0.01 0.07 0.04 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.12 -0.07 0.04 0.47 -0.46 0.11 -0.15 0.56 -0.23 0.26 0.25 -0.07 0.01 -0.02 0.00 0.01 -0.00 0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.03 0.01 -0.20 0.30 -0.18 0.07 -0.05 0.15 0.03 -0.05 -0.02 -0.02 0.02 -0.03 -0.00 -0.01 -0.00 -0.23 0.20 -0.40 -0.02 0.03 0.01 0.00 -0.00 -0.01 -0.01 0.03 -0.01 -0.03 0.07 -0.01 -0.27 0.45 -0.09 -0.18 0.14 -0.45 0.01 -0.02 -0.01 -0.00 0.00 -0.00 -0.04 0.06 -0.04 0.25 -0.36 0.20 -0.02 0.02 -0.02 -0.07 0.15 0.04 0.05 -0.09 -0.00 0.07 -0.09 0.07 0.08 -0.12 0.03 0.04 -0.08 -0.02 0.04 -0.00 0.06 -0.00 0.00 0.05 0.11 -0.16 0.02 -0.28 0.50 -0.03 -0.16 0.07 -0.52 0.00 0.03 0.07 -0.01 0.00 -0.04 -0.02 -0.00 -0.07 0.29 -0.45 0.18 0.03 0.03 0.16 -0.03 0.05 0.00 0.02 -0.03 0.01 -0.05 0.05 -0.08 -0.28 0.24 -0.53 0.01 -0.02 0.00 0.02 -0.04 -0.01 0.03 -0.04 -0.02 0.03 -0.03 0.01 0.09 -0.19 -0.04 0.12 -0.07 0.36 0.03 -0.04 0.03 -0.02 0.01 -0.04 -0.02 0.01 -0.03 -0.38 0.53 -0.33 0.05 -0.11 -0.04 -0.01 0.07 0.10 0.06 -0.07 0.05 -0.04 0.06 -0.04 -0.05 0.02 -0.15 0.00 -0.04 -0.08 0.06 0.17 0.19 -0.15 0.13 0.22 0.17 -0.30 0.04 0.11 -0.20 -0.00 0.04 0.00 0.16 0.00 0.05 0.12 -0.02 0.01 -0.07 -0.10 0.05 -0.25 0.14 -0.30 -0.08 -0.04 0.09 0.05 0.17 -0.15 0.30 -0.08 0.10 -0.06 0.03 -0.04 0.03 0.09 -0.04 0.23 -0.08 0.09 -0.13 0.28 0.20 0.29 -0.25 -0.01 0.36 0.17 -0.29 0.07 -0.05 0.10 0.01 0.01 -0.03 -0.05 0.04 -0.09 -0.05 0.00 -0.01 0.00 0.05 -0.11 -0.04 -0.07 0.06 -0.15 0.06 0.00 0.24 -0.06 0.11 0.02 -0.03 -0.03 -0.18 -0.04 0.04 -0.06 0.42 -0.44 0.62 0.03 -0.06 -0.02 -0.01 0.07 0.09 -0.04 0.08 0.09 -0.04 0.04 -0.07 -0.00 -0.03 -0.06 0.04 -0.00 0.14 -0.06 0.08 -0.05 0.02 -0.02 0.03 -0.01 0.01 -0.01 0.02 -0.03 0.00 -0.00 -0.01 -0.02 0.01 0.01 0.04 -0.01 0.02 0.02 0.00 -0.00 0.01 -0.05 0.06 -0.05 0.06 -0.10 0.00 -0.43 0.39 0.10 -0.11 0.56 0.05 -0.29 0.40 -0.23 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.02 -0.06 -0.04 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.04 -0.02 0.01 -0.19 0.36 0.27 0.20 -0.24 -0.43 0.63 0.27 -0.07 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.03 0.01 -0.01 0.03 -0.00 -0.00 -0.01 -0.02 0.02 -0.04 0.01 -0.00 0.02 0.00 0.00 0.00 -0.04 0.04 -0.06 -0.01 -0.02 -0.04 0.44 0.12 0.48 -0.11 -0.36 0.44 -0.12 0.40 -0.20 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.03 0.00 0.00 0.01 0.11 -0.24 -0.08 -0.11 0.05 -0.32 -0.21 0.38 0.02 0.09 -0.19 -0.07 0.09 -0.15 0.01 0.05 -0.07 0.02 -0.04 -0.03 -0.23 -0.00 0.00 -0.01 -0.12 0.21 0.11 -0.09 0.21 0.11 -0.21 0.30 -0.15 -0.06 0.11 -0.00 0.06 -0.09 0.04 -0.08 0.26 0.26 -0.02 -0.01 -0.07 -0.16 0.26 -0.03 0.31 -0.38 0.38 0.14 -0.21 0.05 0.11 -0.23 -0.06 0.09 -0.14 0.03 -0.03 0.04 -0.04 0.09 -0.15 0.00 -0.00 0.01 -0.00 -0.10 0.14 0.06 -0.05 0.14 0.05 -0.14 0.20 -0.10 0.00 -0.02 -0.04 -0.02 0.04 0.00 -0.23 0.37 -0.06 0.03 -0.02 0.04 -0.06 0.11 0.00 0.14 -0.17 0.18 0.08 -0.13 0.02 0.02 -0.11 -0.17 -0.13 0.15 -0.15 -0.02 0.03 -0.01 0.24 -0.16 0.51 0.01 -0.00 0.02 0.01 0.05 0.09 -0.02 0.02 0.11 -0.19 0.28 -0.11 0.02 -0.03 -0.01 -0.02 0.03 -0.00 0.18 -0.08 0.48 -0.04 0.02 -0.13 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 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 0.08 0.17 0.66 0.27 -0.61 -0.28 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.07 -0.09 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 0.09 0.17 0.69 -0.26 0.58 0.26 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.04 -0.01 -0.30 -0.38 0.36 0.59 0.13 0.23 0.03 -0.18 -0.43 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.05 0.01 0.34 0.44 -0.43 0.64 0.14 0.26 -0.02 0.02 0.06 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 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 -0.02 -0.09 -0.18 -0.23 0.21 0.26 0.06 0.09 -0.06 0.34 0.81 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.05 -0.08 -0.04 0.48 0.87 -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 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.06 -0.04 -0.00 0.00 -0.00 -0.29 0.78 0.56 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 1 6 7 7 5 1 6 1 1 1 1 1 6 9 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 6 1 6 7 7 5 1 6 1 1 1 1 1 6 9 12.00000 1.00783 12.00000 14.00307 14.00307 11.00931 1.00783 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 12.00000 18.99840 113.06863 461.77934 1023.03373 1473.28839 -0.51587 -0.14691 0.84398 0.61528 0.62197 0.48435 -0.59608 0.76914 -0.23046 asymmetric 1 0.18757 0.08466 0.05879 3.90823 1.76411 1.22497 308133.4 207.48 260.96 336.03 343.04 394.81 468.66 612.30 738.01 853.63 941.34 952.45 955.58 1045.77 1222.69 1230.88 1291.71 1458.18 1477.14 1581.68 1677.52 1691.99 1786.59 1833.42 1858.55 1990.20 2017.48 2125.61 2162.17 2179.53 2246.21 2395.10 2452.66 3776.73 3920.51 4447.02 4581.59 4615.41 4744.43 5244.80 0.117362 0.124840 0.125784 0.085875 -390.487363 -390.479886 -390.478941 -390.518850 78.338 27.991 83.995 0.000 0.000 0.000 0.889 2.981 40.084 0.889 2.981 28.033 76.561 22.029 15.877 1 0.616 1.909 2.747 2 0.630 1.865 2.314 3 0.654 1.790 1.851 4 0.656 1.782 1.815 5 0.677 1.721 1.568 6 0.710 1.624 1.281 7 0.787 1.415 0.873 8 0.868 1.221 0.627 9 0.951 1.046 0.461 0.316370e-39 -39.499805 -90.951662 0.303967e+15 14.482826 33.347939 0.224169e-52 -52.649424 -121.229779 1 0.140842e+01 0.148733 0.342469 2 0.110683e+01 0.044081 0.101500 3 0.842008e+00 -0.074684 -0.171966 4 0.822985e+00 -0.084608 -0.194817 5 0.702689e+00 -0.153237 -0.352841 6 0.575115e+00 -0.240246 -0.553186 7 0.410831e+00 -0.386336 -0.889572 8 0.316716e+00 -0.499330 -1.149750 9 0.253408e+00 -0.596180 -1.372754 0.215381e+02 1.333207 3.069823 1 0.199454e+01 0.299843 0.690414 2 0.171453e+01 0.234144 0.539136 3 0.147927e+01 0.170049 0.391551 4 0.146297e+01 0.165234 0.380466 5 0.136242e+01 0.134312 0.309264 6 0.126207e+01 0.101085 0.232756 7 0.114713e+01 0.059614 0.137267 8 0.109187e+01 0.038171 0.087891 9 0.106055e+01 0.025531 0.058787 0.100000e+01 0.000000 0.000000 0.472571e+08 7.674467 17.671114 0.298643e+06 5.475152 12.607003 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.3685 7.1755 -0.7039 13.4620 -13.5306 -19.7530 -37.8090 9.9878 -1.9330 2.5390 10.1670 3.9445 -14.1115 9.9878 -1.9330 2.5390 -254.0127 -83.4045 -0.2980 -77.6162 -39.8381 -8.8568 -95.7224 -45.8176 0.4241 8.1682 -1759.8742 -612.2224 -427.9770 -259.5233 -129.2114 -158.9002 65.7849 -100.4682 84.4696 -426.7299 -359.6515 -190.7247 44.2075 -32.3230 -71.5341 0 -390.6047253 2.143E-9 1.458E-5 0.1173618 0.1248397 -390.4798855 -390.4789413 -390.5188501 7.5588857,2.9326487,-10.4915344,7.4256516,-1.4371658,1.8877199 C01 [X(C4H7B1F1N2)] -0.2116224 0.3682422 0.0043109 0.2144712 -0.3146897 0.1800319 -0.2833987 0.3947667 -0.1834813 0.2455642 -0.2915065 0.2543103 0.1628 0.0347958 0.0003643 0.0247622 0.1366676 -0.0066007 -0.0173897 0.0181348 0.1529156 -0.4419714 0.4625928 -0.1967889 0.4469318 -0.7191702 0.3928456 -0.2297777 0.4440088 -0.0242003 -0.3195707 0.3214427 -0.0419398 0.2101576 -0.5636362 -0.1391032 -0.259596 0.2327975 -0.5754804 -0.2857912 0.1596099 -0.0244832 0.2253081 -0.5970493 -0.0240554 0.123812 -0.2796727 -0.3344464 0.737047 -0.3967601 0.2315984 -0.3669369 0.9597692 -0.2634577 0.2861472 -0.357536 0.7431849 0.3461067 -0.00462 -0.0419579 -0.0143857 0.4123452 0.0572251 -0.0631591 0.0910537 0.3110353 0.3251309 -0.2329543 0.0192098 -0.2342965 0.5756378 -0.0720908 -0.0133679 -0.0036491 0.1148732 0.0233463 0.0065682 0.05607 0.0488294 0.0199206 0.0173682 0.0426567 0.0489107 0.0793047 0.0216298 0.0280489 -0.0296981 -0.0323839 -0.0035729 -0.0265724 -0.05208 -0.0046276 0.1036433 0.1114932 0.0201975 -0.0436106 0.0333039 0.0808845 0.0280482 -0.0064124 -0.034611 -0.0008681 -0.1257626 0.0027825 -0.0020597 -0.0192779 -0.114565 -0.0482999 -0.0453615 0.0308377 -0.2225026 -0.1527351 0.0345109 0.0050391 0.0518724 -0.2255926 -0.0046573 0.0432703 -0.0712907 -0.125256 0.6367472 -0.2413605 0.281054 -0.1979967 0.8419183 0.1482776 0.3676265 -0.0082705 1.7683683 -0.252941 0.1198354 -0.3928293 0.1075108 -0.1983238 0.1245539 -0.4219325 0.1854208 -1.2448816 62.3717029|-23.960698|84.4090691|12.9437123|-5.7580291|80.3870894 0.000010841 0.000000590 -0.000005317 0.000030200 0.000012512 -0.000005481 0.000005270 0.000002144 -0.000010674 0.000006240 -0.000002903 0.000010934 -0.000035935 -0.000015985 0.000012369 -0.000010390 -0.000004935 -0.000010311 -0.000031729 -0.000012376 0.000002744 0.000012011 0.000014673 0.000001387 0.000015705 -0.000000880 -0.000008738 0.000009215 0.000017276 0.000017227 0.000032901 0.000016488 0.000001006 0.000015496 -0.000000703 -0.000008504 -0.000016644 -0.000014479 -0.000000967 -0.000009705 -0.000000868 -0.000002476 -0.000033477 -0.000010554 0.000006801 105.86560320000001 AuxInfo=1/0/N:8,1,3,14,6,15,5,4/CRV:2.3,3.3,4.3/rA:15nC3HC3NNBHCHHHHHC3F/rB:s1;s1;s1;s3;s3;s5;s4;s8;s8;s8;s6;s6;s4s5;s14;/rC:2.6437,1.5949,1.07;2.6067,2.1146,2.0136;3.2383,.4064,.7536;2.0387,2.1096,-.0547;2.9677,.2248,-.6107;4.0351,-.5593,1.6435;3.2581,-.5607,-1.1786;1.2861,3.3649,-.1724;1.817,4.0487,-.8328;.2904,3.1568,-.5592;1.2079,3.7965,.8219;4.18,-.2653,2.7846;4.4782,-1.5605,1.1799;2.2645,1.2471,-1.0429;1.8441,1.4098,-2.2467;