Gaussian 16 GINC-IRENE4879 PENASFRA cl_nmeimidazole AS64L-G16RevC.02 5-Jun-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 157.77320000000003 0 1 AuxInfo=1/0/N:7,1,11,3,6,13,14,5,4/E:(6,7)/CRV:2.3,3.3,4.3,8.2/rA:14nC3HC3NN2BCHHHC3HClCl/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s4s5;s11;s6;s6;/rC:2.6468,1.591,1.0898;2.6617,2.1207,2.0293;3.1918,.3816,.7148;2.0154,2.0871,-.0069;2.8895,.141,-.617;4.0046,-.5689,1.5929;1.2836,3.339,-.097;.9422,3.4723,-1.1226;.4175,3.3204,.5656;1.932,4.1737,.171;2.1934,1.1718,-1.0062;1.7843,1.3276,-1.9943;4.6989,-2.1919,.9758;4.3606,-.1532,3.3811; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cl_nmeimidazole.log nprocshared=128 mem=30GB chk=cl_nmeimidazole.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=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=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=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=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 cl_nmeimidazole Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 3 3 4 4 5 6 6 7 7 7 11 2 3 4 5 6 7 11 11 13 14 8 9 10 12 1.0787 1.3785 1.3593 1.3867 1.5282 1.4529 1.3668 1.3034 1.87 1.87 1.0891 1.0907 1.0904 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 1 1 7 3 3 3 13 4 4 4 8 8 9 4 4 5 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 11 11 11 3 4 4 5 6 6 7 11 11 11 13 14 14 8 9 10 9 10 10 5 12 12 131.4766 122.0005 106.5229 109.1052 126.8452 124.0496 126.7641 106.5574 126.6761 105.4252 123.2038 120.8288 115.9673 108.7712 110.3433 110.1718 108.9831 108.9126 109.6262 112.3893 121.5097 126.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 11 11 11 1 1 7 7 3 3 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 5 6 5 6 7 11 7 11 11 11 13 14 13 14 8 9 10 8 9 10 5 12 5 12 4 12 -179.9806 -0.0385 -0.0227 179.9194 -0.523 -179.9955 179.5143 0.0418 -0.0065 -179.9506 -179.9918 0.0212 -0.0579 179.9552 177.0364 -63.4632 57.7246 -3.5941 115.9063 -122.9058 -0.0492 179.9697 -179.5223 0.4966 0.0342 -179.9856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00922 0.00958 0.01592 0.01741 0.02217 0.02291 0.02330 0.02472 0.06606 0.07513 0.07715 0.15206 0.15941 0.16001 0.16001 0.16070 0.16283 0.20244 0.21774 0.23693 0.24975 0.24992 0.26758 0.29869 0.32117 0.34734 0.34769 0.34928 0.35985 0.36334 0.37873 0.43588 0.46170 0.50438 0.53852 0.64834 -8.60495975e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.03852 2.61283 2.56147 2.62478 2.87783 2.74641 2.58824 2.45841 3.32357 3.35289 2.05789 2.06087 2.06029 2.04241 2.29129 2.12965 1.86224 1.89872 2.21790 2.16657 2.21315 1.85954 2.21045 1.84250 2.12932 2.10056 2.05330 1.89803 1.92512 1.92214 1.90269 1.90144 1.91407 1.96177 2.11961 2.20180 3.14154 -0.00049 -0.00059 3.14056 -0.00901 -3.14137 3.13306 0.00070 0.00023 -3.14094 3.13785 -0.00310 -0.00424 3.13798 3.08718 -1.11030 1.00479 -0.06544 2.02027 -2.14783 -0.00060 3.14127 -3.13298 0.00889 0.00022 3.14153 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00004 -0.00005 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00003 -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 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00005 -0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00013 0.00007 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00003 0.00007 -0.00005 0.00001 0.00000 -0.00001 0.00004 -0.00005 0.00003 0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00000 -0.00001 0.00001 -0.00007 -0.00006 -0.00007 -0.00008 -0.00007 -0.00008 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00003 -0.00002 -0.00002 -0.00000 -0.00021 -0.00023 -0.00000 0.00001 0.00000 -0.00001 0.00007 -0.00002 -0.00005 0.00007 0.00012 -0.00019 -0.00003 0.00001 0.00001 -0.00007 -0.00001 0.00016 -0.00014 -0.00002 0.00003 0.00000 0.00000 -0.00000 -0.00001 0.00004 0.00000 -0.00004 0.00022 -0.00009 0.00050 0.00019 -0.00004 -0.00000 -0.00029 -0.00024 -0.00056 -0.00026 0.00009 0.00013 -0.00026 -0.00023 -0.00054 -0.00053 -0.00052 -0.00059 -0.00058 -0.00057 -0.00011 0.00013 -0.00007 0.00017 0.00041 0.00016 0.00000 -0.00005 0.00006 0.00003 -0.00005 -0.00003 -0.00004 0.00002 -0.00008 -0.00015 0.00000 0.00001 0.00000 0.00000 0.00006 -0.00003 -0.00003 0.00004 0.00019 -0.00023 -0.00002 0.00001 0.00001 -0.00004 -0.00006 0.00019 -0.00013 0.00000 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00022 -0.00008 0.00048 0.00018 -0.00005 -0.00000 -0.00029 -0.00024 -0.00054 -0.00025 0.00007 0.00013 -0.00028 -0.00022 -0.00061 -0.00059 -0.00059 -0.00066 -0.00065 -0.00065 -0.00011 0.00013 -0.00006 0.00018 0.00040 0.00015 2.03852 2.61278 2.56152 2.62482 2.87778 2.74638 2.58820 2.45843 3.32349 3.35274 2.05789 2.06087 2.06029 2.04241 2.29136 2.12961 1.86221 1.89876 2.21809 2.16634 2.21313 1.85956 2.21045 1.84247 2.12926 2.10075 2.05317 1.89803 1.92515 1.92214 1.90269 1.90142 1.91406 1.96178 2.11962 2.20179 -3.14143 -0.00058 -0.00011 3.14075 -0.00906 -3.14137 3.13278 0.00046 -0.00031 -3.14119 3.13792 -0.00298 -0.00452 3.13777 3.08658 -1.11089 1.00420 -0.06610 2.01962 -2.14848 -0.00070 3.14140 -3.13304 0.00907 0.00062 -3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000014 0.000891 0.000335 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.291688e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 3 3 4 4 5 6 6 7 7 7 11 2 3 4 5 6 7 11 11 13 14 8 9 10 12 1.0787 1.3827 1.3555 1.389 1.5229 1.4533 1.3696 1.3009 1.7588 1.7743 1.089 1.0906 1.0903 1.0808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 7 3 3 3 13 4 4 4 8 8 9 4 4 5 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 11 11 11 3 4 4 5 6 6 7 11 11 11 13 14 14 8 9 10 9 10 10 5 12 12 131.2815 122.0198 106.6987 108.7885 127.0761 124.1354 126.8043 106.544 126.6493 105.5677 122.001 120.3534 117.6457 108.7491 110.3013 110.1303 109.0162 108.9442 109.6683 112.401 121.4449 126.1541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 11 11 11 1 1 7 7 3 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 5 6 5 6 7 11 7 11 11 11 13 14 13 14 8 9 10 8 9 10 5 12 5 12 4 -180.0028 -0.0282 -0.0338 179.9409 -0.5161 -179.9873 179.5113 0.0401 0.0132 -179.9624 179.7858 -0.1779 -0.2432 179.7931 176.8826 -63.6153 57.5705 -3.7493 115.7528 -123.0614 -0.0342 179.9814 -179.5064 0.5092 0.0128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 17 No pseudopotential on this center. 14 17 No pseudopotential on this center. 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.77320000000003 AuxInfo=1/0/N:7,1,11,3,6,13,14,5,4/E:(6,7)/CRV:2.3,3.3,4.3,8.2/rA:14nC3HC3NN2BCHHHC3HClCl/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s4s5;s11;s6;s6;/rC:2.6468,1.591,1.0898;2.6617,2.1207,2.0293;3.1918,.3816,.7148;2.0154,2.0871,-.0069;2.8895,.141,-.617;4.0046,-.5689,1.5929;1.2836,3.339,-.097;.9422,3.4723,-1.1226;.4175,3.3204,.5656;1.9319,4.1737,.171;2.1933,1.1718,-1.0062;1.7843,1.3276,-1.9943;4.6989,-2.1919,.9757;4.3606,-.1532,3.3811; 0.000000 1.078680 0.000000 1.378544 2.243583 0.000000 1.359251 2.136602 2.194026 0.000000 2.252709 3.312769 1.386703 2.218998 0.000000 2.600411 3.037779 1.528155 3.683911 2.575113 0.000000 2.514410 2.811512 3.612008 1.452853 3.616191 5.052889 0.000000 3.367405 3.836368 4.241376 2.077289 3.891746 5.751865 1.089059 0.000000 2.869755 2.935665 4.044247 2.098117 4.197463 5.389807 1.090673 1.774367 0.000000 2.832890 2.863632 4.032732 2.095771 4.219083 5.367486 1.090378 1.773348 1.782522 0.000000 2.185065 3.214684 2.140837 1.366781 1.303372 3.614740 2.520117 2.621323 3.200145 3.235027 0.000000 3.213265 4.193881 3.196157 2.140124 2.127610 4.625495 2.810013 2.463523 3.520347 3.579194 1.080744 0.000000 4.305135 4.884534 2.993654 5.145539 3.354492 1.870000 6.588272 7.113261 6.991702 6.987382 4.638964 5.450027 0.000000 3.351035 3.143946 2.959916 4.690162 4.270261 1.870000 5.810386 6.716591 5.961654 5.909706 5.069592 6.142078 3.171135 0.000000 2.0444388 0.6592448 0.5000801 -10.34673 -10.34487 -10.31172 -9.59061 -9.58548 -7.33757 -7.33260 -7.33171 -7.33051 -7.32671 -7.32519 -6.97105 -1.15381 -1.01351 -0.93967 -0.91057 -0.87913 -0.83515 -0.72450 -0.69405 -0.65169 -0.58830 -0.58286 -0.54911 -0.54452 -0.51703 -0.51063 -0.49375 -0.48011 -0.44465 -0.40922 -0.40527 -0.39241 -0.37813 -0.37769 -0.33908 -0.00526 0.03453 0.05287 0.05551 0.05636 0.07537 0.07768 0.08542 0.09039 0.09119 0.10160 0.11338 0.11678 0.11885 0.13772 0.14095 0.14775 0.15438 0.15480 0.16183 0.16374 0.16981 0.17229 0.17862 0.18160 0.18571 0.18779 0.19216 0.19697 0.20555 0.20966 0.21844 0.21987 0.22168 0.24170 0.24359 0.24667 0.24838 0.26465 0.29033 0.29526 0.30135 0.30455 0.31263 0.31414 0.33095 0.33439 0.34055 0.35263 0.35373 0.37425 0.38640 0.39147 0.39874 0.45500 0.47590 0.49327 0.50085 0.51073 0.52329 0.53292 0.53455 0.55478 0.55616 0.57934 0.58060 0.58770 0.61756 0.63169 0.63706 0.64956 0.65734 0.66733 0.69339 0.69918 0.70852 0.71708 0.71839 0.74333 0.76189 0.79432 0.81090 0.82706 0.83028 0.85175 0.87158 0.91434 0.92254 0.95462 0.95955 0.96060 0.96364 0.97050 0.98583 0.98773 0.99788 1.00450 1.02316 1.03710 1.04907 1.06775 1.07600 1.08253 1.11071 1.12769 1.17331 1.17474 1.19983 1.22797 1.27489 1.28685 1.35017 1.35520 1.37836 1.43140 1.46739 1.47684 1.50063 1.50502 1.51874 1.58054 1.60694 1.63866 1.64052 1.67108 1.71470 1.73131 1.74646 1.76498 1.78298 1.80713 1.85581 1.89848 1.90623 1.95725 1.98691 2.04066 2.07889 2.09813 2.16491 2.18041 2.18651 2.23944 2.27472 2.30807 2.33721 2.36758 2.39722 2.40052 2.43960 2.46846 2.47373 2.49535 2.53356 2.54248 2.57150 2.59050 2.59426 2.65907 2.67083 2.68395 2.69071 2.73041 2.74265 2.77473 2.81166 2.87860 2.89101 2.91030 2.98698 3.01994 3.04857 3.06903 3.07049 3.20387 3.23052 3.47664 3.61250 3.68272 3.73193 3.81589 3.83593 3.86912 3.96852 4.02143 4.03655 4.11007 4.60309 4.85901 5.07026 5.36052 9.83731 9.93592 14.49290 23.88412 24.04252 24.06842 24.22853 25.95569 26.04118 26.07413 26.19898 26.45351 26.59013 35.61932 35.81130 215.91153 216.02279 37 38 39 40 41 42 43 44 45 46 O|O|O|O|O|V|V|V|V|V -0.40527 -0.39241 -0.37813 -0.37769 -0.33908 -0.00526 0.03453 0.05287 0.05551 0.05636 0.00001 0.00799 -0.00414 -0.01317 -0.00003 0.00004 -0.00897 -0.00566 -0.00047 -0.00287 0.00002 0.01303 -0.00671 -0.02134 -0.00005 0.00006 -0.01494 -0.00895 -0.00080 -0.00508 -0.00728 -0.01407 0.06832 0.00714 0.11868 -0.10869 -0.00153 0.00465 -0.03677 0.00293 -0.00392 0.02381 0.01451 -0.06863 0.06553 -0.06011 0.00957 0.00991 -0.01974 0.00262 0.00235 -0.00273 -0.02492 -0.01147 -0.03889 0.03577 0.01145 0.02749 0.01339 0.00150 -0.00005 -0.03912 0.02092 0.06624 0.00020 -0.00034 0.05537 0.02039 0.00350 0.02468 -0.01211 -0.02061 0.10941 0.00505 0.19173 -0.17224 0.00100 0.01223 -0.05015 0.00094 -0.00656 0.03611 0.02757 -0.09984 0.10577 -0.09505 0.00723 0.00579 -0.02676 0.00661 0.00391 -0.00198 -0.04060 -0.01839 -0.06277 0.05651 0.01599 0.04125 0.01706 -0.00196 -0.00025 -0.04645 0.04815 0.15225 -0.00133 0.00418 0.03164 0.16865 -0.00189 0.11503 -0.00977 -0.00807 0.09445 0.02352 0.18690 -0.26128 -0.00291 -0.05417 -0.15389 0.04795 -0.00497 0.01491 0.00894 -0.12037 0.10328 -0.14462 0.05091 0.14469 -0.08971 -0.10974 0.00335 0.00098 -0.03533 -0.02297 -0.06045 0.08424 0.07371 0.06936 0.06663 -0.09356 -0.01842 0.60239 0.04871 0.18195 -0.00820 0.00338 0.51023 -1.96606 -2.16004 -0.97434 -0.02616 0.08108 0.03529 0.04009 0.03427 -0.17015 -0.19747 -0.41472 -0.56839 -0.47902 -0.00361 -0.19439 -0.00857 -0.08203 0.01878 -0.09963 0.84255 2.39400 0.66857 0.74879 0.00969 -0.08146 -0.00285 0.01273 -0.01058 0.05713 0.78575 2.68605 0.47098 -0.20376 -0.00051 0.00081 0.00683 -0.00188 0.00082 0.00083 -0.00026 -0.00066 0.00580 -0.00443 0.00069 0.00233 -0.00804 0.00430 -0.00364 -0.00217 0.00120 0.00287 -0.01034 0.00255 0.00073 -0.00312 -0.01217 -0.00125 0.00362 0.00052 -0.00152 -0.00334 -0.00696 -0.00380 0.00112 0.00082 -0.01673 0.00843 0.01428 0.00432 -0.00041 -0.00049 -0.00366 -0.00139 -0.00036 -0.00081 0.00714 -0.00005 -0.00950 -0.00337 -0.00169 -0.00329 -0.00234 -0.00485 0.00001 0.00149 -0.00824 -0.02614 0.00002 -0.00006 0.00539 0.00382 -0.00048 -0.00358 0.00001 0.00156 -0.01394 -0.04424 -0.00007 -0.00006 0.02535 0.02124 0.00148 0.00399 -0.00038 0.01814 -0.00368 -0.01102 -0.00014 -0.00014 -0.27183 -0.47424 -0.04468 0.10583 -0.00271 0.09598 -0.00196 -0.00561 0.00136 0.00009 -1.50580 -4.17177 -0.34157 -0.18453 -0.00075 -0.00065 0.00551 -0.00004 0.01000 -0.01340 0.00041 0.00111 -0.00892 -0.00063 -0.00041 0.00127 0.00229 -0.00224 0.00552 -0.00743 -0.00464 -0.00538 -0.00511 0.00006 0.00024 0.00016 -0.00085 0.00298 -0.00327 0.00439 -0.00634 -0.00640 0.00215 -0.00491 -0.00002 -0.00672 0.00486 0.01545 0.00004 -0.00001 -0.00177 -0.00276 -0.00064 -0.00847 -0.00003 -0.01081 0.00789 0.02514 0.00007 -0.00001 -0.00323 -0.00443 -0.00107 -0.01425 0.00536 0.01225 -0.06327 0.00972 0.12132 0.02845 0.00416 0.00772 0.03038 0.00519 0.00282 -0.02842 -0.01774 0.05888 0.06698 0.01575 -0.00806 -0.00807 0.01537 -0.00879 -0.00169 -0.01080 0.03657 0.04773 -0.03958 -0.00934 -0.00067 0.01158 -0.00906 0.01100 0.00006 0.02907 -0.02279 -0.07266 -0.00022 0.00006 0.01948 0.00887 0.00381 0.04978 0.00966 0.01447 -0.10060 0.02012 0.19685 0.05014 0.00345 0.01438 0.05728 0.00922 0.00515 -0.04102 -0.03057 0.08874 0.10866 0.02774 -0.00624 -0.01794 0.02959 -0.01334 -0.00306 -0.02548 0.05996 0.08006 -0.06423 -0.01642 0.00071 0.01644 -0.01601 0.02455 0.00048 0.06743 -0.05392 -0.16957 0.00048 -0.00180 0.00254 0.16172 0.00317 -0.00188 0.00584 0.01334 -0.08225 0.06622 0.17713 0.06082 0.03082 0.00705 0.05831 0.06242 0.00324 -0.03686 -0.06379 -0.02140 0.09855 0.03235 -0.04083 0.04479 0.03005 -0.13293 -0.00180 -0.02200 0.04584 0.03954 -0.05825 -0.01966 0.02470 0.10038 -0.02536 -0.01339 0.02294 -0.53032 -0.06946 -0.26006 0.00755 0.00181 3.91146 2.35159 2.95386 7.70474 0.00309 0.12272 -0.03853 0.04696 0.01351 0.05347 -0.52538 0.23678 -0.03929 -1.08763 0.00883 -0.26243 -0.04971 -0.07181 0.01184 0.03382 0.09820 0.39350 0.94885 0.69320 0.00009 -0.06667 0.00449 -0.04067 -0.00687 -0.02374 -1.39866 1.47868 -0.25372 -2.10901 0.00080 0.00086 -0.01398 -0.00928 -0.00620 -0.00817 -0.00005 0.00359 0.00965 0.00183 -0.00151 0.00356 0.01123 -0.02462 0.01176 0.00858 -0.00004 0.00307 -0.01637 0.00216 -0.00036 -0.00557 0.01487 0.02148 0.00240 0.01573 0.00156 0.00100 -0.00714 0.00315 0.00105 0.00163 -0.00574 -0.00891 -0.00875 0.03086 -0.00155 -0.00139 0.00111 -0.00161 -0.00121 -0.00096 0.00876 -0.00209 0.00973 -0.01379 -0.00174 -0.00221 -0.00735 -0.00098 0.00002 0.00109 -0.00413 -0.01246 0.00005 -0.00009 0.00064 -0.00239 -0.00045 -0.00485 0.00003 0.00179 -0.00672 -0.02028 0.00008 -0.00015 0.00121 -0.00398 -0.00074 -0.00815 -0.01322 0.00328 0.14012 -0.03521 -0.04644 0.05832 0.00487 -0.00312 0.07578 -0.01169 -0.00739 0.00502 0.06440 -0.06342 -0.02593 0.03259 -0.00775 0.00031 0.04366 0.00817 0.00436 0.01898 -0.05801 -0.02663 0.01526 -0.01921 0.00141 -0.00267 -0.02496 0.00385 -0.00008 -0.00576 0.02061 0.06263 -0.00020 0.00037 -0.00548 0.01344 0.00239 0.03058 -0.02040 0.00401 0.21747 -0.05264 -0.07185 0.09013 0.00604 -0.00535 0.11635 -0.01553 -0.01139 0.00812 0.09941 -0.09859 -0.04010 0.05031 -0.01067 -0.00058 0.06708 0.00939 0.00673 0.02674 -0.08821 -0.03632 0.02352 -0.02949 -0.00000 -0.00758 -0.03837 0.00722 -0.00013 -0.01361 0.03785 0.11268 -0.00050 0.00129 0.01007 0.02243 0.00961 0.02279 -0.02084 0.00741 0.22025 -0.07041 -0.07702 0.11838 0.05484 -0.01485 0.17952 -0.07955 -0.01186 0.00679 0.10932 -0.08496 -0.04289 0.06677 -0.08055 0.01388 0.10361 0.10763 0.00692 0.03460 -0.09755 -0.05639 0.02631 -0.04156 0.03058 -0.00671 -0.05793 0.00544 0.00047 -0.05659 0.05532 0.15618 -0.00108 0.00634 -1.36557 0.16855 0.32697 1.57468 0.01061 -0.00504 0.04284 -0.00759 -0.02921 0.08119 0.56909 -0.25319 0.29781 -0.36194 0.00434 0.02699 0.01497 -0.02990 -0.01353 0.04377 -1.06960 0.00908 0.15390 0.69440 -0.00337 0.03003 -0.02084 -0.01806 0.01124 -0.03366 -0.04362 -0.73610 -0.08218 0.17057 0.00039 0.00077 -0.00381 0.00024 -0.00978 0.00771 0.00301 0.00035 -0.00207 0.00333 -0.00052 0.00000 0.00505 -0.00116 0.01614 -0.01178 0.00234 -0.00231 0.00543 0.00123 -0.00053 0.00078 0.00346 -0.00460 0.00829 -0.00840 0.00089 0.00445 -0.00066 -0.00102 -0.00078 -0.00015 0.00634 0.00015 0.00165 -0.00768 -0.00137 -0.00112 -0.00820 0.00240 0.00022 0.00013 -0.00065 0.00200 0.00563 -0.00039 -0.00248 0.00049 0.00714 0.00137 0.00002 0.00836 -0.01320 -0.04173 -0.00004 0.00002 -0.00091 -0.00203 -0.00032 -0.00589 0.00003 0.01349 -0.02142 -0.06771 -0.00007 0.00003 -0.00129 -0.00342 -0.00051 -0.00957 0.01223 -0.01071 -0.11821 0.09956 -0.04661 -0.06041 0.00340 -0.00295 0.06831 -0.00353 0.00683 0.03863 -0.12984 -0.14990 -0.02593 -0.03333 -0.00519 0.00418 0.03752 -0.00870 -0.00400 0.03208 0.00663 -0.13423 0.01509 0.01981 0.00245 0.00385 -0.02232 -0.00342 -0.00010 -0.03609 0.06059 0.19142 0.00022 -0.00015 -0.00035 0.01206 0.00127 0.02875 0.01907 -0.01545 -0.18441 0.14819 -0.07135 -0.08996 0.00396 -0.00722 0.10616 -0.00494 0.01063 0.05695 -0.19587 -0.21670 -0.03968 -0.04964 -0.00496 0.01043 0.05828 -0.01471 -0.00624 0.04828 0.01275 -0.19937 0.02310 0.02950 0.00467 0.00350 -0.03518 -0.00517 0.00002 -0.08317 0.10354 0.32965 -0.00026 0.00036 0.08381 0.00250 0.00480 0.06902 0.01727 -0.01275 -0.16849 0.11991 -0.06694 -0.11795 0.00793 0.01464 0.13604 -0.00379 0.00968 0.04175 -0.16542 -0.16277 -0.03751 -0.06467 -0.00647 -0.01986 0.07395 -0.01383 -0.00563 0.03111 0.01580 -0.16448 0.02161 0.03889 0.01651 0.02742 -0.03959 0.00692 -0.00133 -0.07063 0.05137 0.17199 0.00065 -0.00123 -0.68818 -0.10384 -0.15235 -0.78868 0.00820 -0.01179 -0.00377 0.01189 -0.01040 -0.07743 -0.11178 -0.05218 0.22963 -0.19636 0.00366 0.02440 -0.00618 -0.00300 -0.00501 -0.04417 0.04470 0.04996 0.08849 0.05255 -0.00315 0.00456 0.00847 0.02087 0.00303 0.02549 -0.27295 -0.09373 -0.16252 -0.41903 -0.00061 0.00126 0.00514 -0.00160 -0.00621 0.00008 0.00180 -0.00139 -0.00553 0.00311 0.00110 0.00005 -0.00975 0.00485 0.00805 -0.00080 0.00196 -0.00062 0.00898 0.00220 0.00031 0.00244 -0.00452 -0.01074 0.00921 0.00116 -0.00106 0.00006 0.00620 -0.00290 -0.00057 -0.00143 0.01334 0.00598 0.01429 0.00415 0.00001 -0.00099 0.00583 0.00057 0.00076 -0.00112 -0.00716 0.01227 -0.00475 -0.00266 -0.00098 -0.00124 0.00031 -0.00031 -0.00002 -0.00451 0.00352 0.01095 -0.00002 0.00001 0.00308 0.00945 0.00132 0.01282 -0.00003 -0.00703 0.00547 0.01704 -0.00003 0.00001 0.00474 0.01454 0.00202 0.01947 0.00622 -0.00792 -0.00450 0.01952 0.03809 0.17176 -0.00390 -0.01318 -0.02582 -0.01359 0.00354 0.00192 -0.01175 -0.01774 0.02109 0.09486 0.00255 0.01446 -0.01202 0.02131 -0.00212 -0.02094 0.00878 0.01625 -0.01251 -0.05624 -0.00819 -0.01685 0.00640 -0.01363 0.00010 0.02199 -0.01785 -0.05580 0.00010 -0.00016 -0.00791 -0.01335 -0.00273 -0.01964 0.01156 -0.01163 -0.00754 0.02952 0.05873 0.28307 -0.00282 -0.00839 -0.04125 -0.00897 0.00651 -0.00070 -0.01756 -0.02499 0.03255 0.15636 0.00086 0.01421 -0.01990 0.01588 -0.00388 -0.03662 0.01419 0.02682 -0.01932 -0.09269 -0.00706 -0.00232 0.01158 -0.01572 -0.00020 -0.00916 -0.02808 -0.08819 0.00055 0.00040 -0.13059 -0.44827 -0.03532 -0.54414 0.00651 0.00355 0.01159 0.01994 0.03972 0.43670 -0.00936 -0.05786 -0.11727 -0.07044 0.00362 0.02607 -0.00149 -0.01391 0.02201 0.24133 -0.01072 -0.00167 -0.04578 0.16792 -0.00230 0.05476 0.01209 0.04350 -0.01327 -0.14250 -0.05266 -0.18879 0.01764 0.04218 0.00027 -0.10323 0.00426 0.01458 -0.00007 0.00302 -0.82905 -1.89096 -0.14304 -3.07892 0.00827 0.02231 0.01613 -0.02497 -0.01542 0.10408 0.01215 -0.10895 -0.58251 -0.20199 0.00449 0.02259 0.02541 0.03856 -0.00868 0.05861 0.06830 0.00085 -0.22160 0.69400 -0.00260 0.10592 -0.00226 0.01796 0.00502 -0.03554 0.13398 -0.38794 0.15427 0.40264 0.01425 -0.02638 -0.00754 -0.01185 0.00641 -0.00003 0.00466 0.00511 0.00480 0.00493 -0.02648 -0.00552 0.00209 -0.00703 -0.00721 0.00007 0.00247 0.00126 -0.00652 0.00436 -0.00658 -0.00860 0.00688 0.00103 -0.01148 -0.00013 0.00350 0.00953 -0.00360 0.00867 0.01658 -0.00783 0.00844 -0.01032 -0.02132 -0.00044 -0.00265 -0.00663 -0.00272 -0.00890 -0.02016 -0.01502 -0.00700 -0.00687 0.00901 0.00024 -0.00323 -0.00629 -0.00278 -0.01136 0.00000 0.00016 0.00070 0.00217 -0.00002 0.00010 -0.02173 0.00331 0.00109 0.01115 0.00000 0.00025 0.00116 0.00358 -0.00003 0.00017 -0.03496 0.00534 0.00176 0.01807 0.00544 -0.00109 -0.04949 0.00691 0.00925 0.00518 -0.01219 0.00535 0.03017 -0.00551 0.00304 -0.00173 -0.01897 0.03086 0.00505 0.00335 0.02101 0.00516 0.01752 -0.00312 -0.00179 -0.00623 0.01946 0.00856 -0.00351 -0.00096 -0.00164 0.02769 -0.01148 -0.01201 -0.00001 -0.00081 -0.00353 -0.01149 0.00005 -0.00052 0.09076 -0.01320 -0.00511 -0.04714 0.00815 -0.00151 -0.07152 0.00732 0.01318 0.00993 -0.02385 0.01146 0.07274 -0.00889 0.00457 -0.00242 -0.02567 0.04838 0.00716 0.00631 0.04107 0.00683 0.04155 -0.00997 -0.00262 -0.00877 0.02761 0.01172 -0.00500 -0.00239 -0.00069 0.05248 -0.02502 -0.01699 0.00023 0.00126 -0.01060 -0.02607 0.00045 -0.00199 0.61199 -0.09141 -0.02545 -0.37046 0.00476 -0.00023 -0.06796 0.00826 0.00795 0.04288 0.05603 -0.01065 -0.05296 -0.08689 0.00235 -0.00601 -0.02445 0.04578 0.00445 0.02603 -0.09677 0.04287 -0.01754 0.14476 -0.00165 -0.01004 0.02755 0.01570 -0.00554 -0.00650 -0.01808 0.03870 0.00441 -0.05076 -0.00487 0.00837 0.01186 0.06924 0.00486 -0.00510 6.69403 -1.26894 -0.67285 -5.67494 -0.00759 0.00001 0.01283 0.01428 -0.00528 0.11419 0.10210 0.00340 0.52847 -0.44980 -0.00298 0.00607 -0.00152 -0.02681 -0.00340 0.06644 -0.19332 0.20583 0.45951 0.51390 -0.00171 0.01198 0.00207 0.01252 -0.00003 -0.01465 -0.10562 0.43704 -0.40021 -0.35477 -0.00016 0.00103 0.00096 -0.00207 -0.00173 0.00240 -0.00117 -0.00040 -0.00050 -0.00083 0.00073 0.00144 -0.00863 -0.00158 0.00452 -0.00630 0.00074 0.00113 -0.00355 -0.00013 -0.00023 -0.00161 0.00396 0.00352 0.00019 0.00046 0.00052 -0.00180 0.00384 0.00061 -0.00163 0.00036 0.01728 -0.00542 -0.00587 0.01016 -0.00250 -0.00017 0.01438 -0.00218 0.00111 -0.00055 -0.01055 0.00695 0.00477 -0.00781 -0.00388 -0.00076 -0.00873 -0.00070 0.00038 0.00705 -0.00770 -0.01257 0.00100 -0.00064 -0.00008 -0.00823 -0.00090 0.00159 0.00078 0.01127 -0.01248 -0.01977 0.00095 -0.00056 0.00496 0.00291 -0.00231 -0.00468 -0.00009 0.00839 -0.00672 -0.01439 -0.00136 0.00428 -0.39897 0.00144 -0.00673 0.10839 -0.00311 0.00866 0.00608 0.01757 -0.00141 0.01300 -1.77733 1.51992 -0.30008 0.61562 0.00045 0.00025 -0.00370 0.00013 0.00021 0.00072 0.00108 -0.00307 0.00137 -0.00064 0.00024 -0.00036 -0.00125 0.00240 0.00024 0.00016 0.00164 0.00247 0.00089 0.00101 -0.00008 0.00031 0.00067 -0.00044 0.00001 -0.00022 0.00826 -0.00634 0.00034 0.00025 -0.00593 -0.00334 0.05781 -0.00479 -0.01475 0.01413 0.00039 0.00273 0.00608 -0.00186 -0.01013 -0.00588 0.09544 -0.00733 -0.02742 0.04035 0.00057 0.00166 0.02764 -0.01474 -0.00544 -0.00329 0.05534 -0.01378 -0.02842 0.10735 -0.27730 0.04141 0.00577 0.26274 -0.01203 -0.01027 0.03018 -0.00458 -0.00470 0.18878 -1.63097 -0.33628 2.26675 1.34724 -0.00026 -0.00047 0.00220 0.00006 -0.00042 -0.00054 0.00607 0.00185 -0.00632 -0.00406 0.00011 0.00001 -0.00038 0.00158 0.00078 -0.00026 0.00324 -0.00001 0.00216 0.00100 0.00043 -0.00009 -0.00347 0.00082 0.00009 0.00143 -0.00580 -0.00095 0.00545 0.00175 0.00558 -0.00399 -0.04612 0.03019 0.01374 -0.01355 0.00045 0.00376 -0.00524 -0.00161 0.00919 -0.00689 -0.07516 0.05013 0.02646 -0.03955 -0.00051 0.00263 -0.03262 -0.00963 0.00766 -0.00323 -0.04689 0.02150 0.02615 -0.11044 -0.28943 0.04561 0.10694 0.23338 0.01518 -0.01095 -0.02557 0.01391 0.00398 -0.19801 -1.67425 -0.36931 -1.74187 1.69558 -0.00016 0.00018 0.00082 -0.00196 0.00059 -0.00126 -0.00743 -0.00131 -0.00232 0.00213 -0.00033 0.00042 0.00244 -0.00083 -0.00077 -0.00046 -0.00431 -0.00199 -0.00588 0.00553 -0.00034 -0.00022 0.00279 -0.00070 -0.00017 -0.00092 -0.00212 -0.00023 -0.00323 0.00081 -0.00002 -0.00457 0.00665 0.02091 0.00003 -0.00004 -0.00889 0.00488 -0.00047 -0.00642 -0.00003 -0.00748 0.01086 0.03416 0.00004 -0.00006 -0.01469 0.00730 -0.00076 -0.01032 0.00221 0.00519 -0.04292 -0.01648 -0.12016 0.02235 -0.00714 0.01054 -0.08536 -0.00108 0.00119 -0.01068 -0.00384 0.05422 -0.06628 0.01240 0.00534 0.00045 -0.04710 0.00337 -0.00067 -0.00226 0.01026 -0.00555 0.03934 -0.00740 -0.01357 0.02641 0.02593 -0.02555 0.00007 0.02167 -0.03259 -0.10270 -0.00020 0.00026 0.05014 -0.00382 0.00254 0.02975 0.00438 0.00941 -0.06914 -0.02746 -0.19581 0.03574 -0.01077 0.01028 -0.13599 0.00025 0.00238 -0.01771 -0.00662 0.08535 -0.10793 0.01965 0.00749 0.00817 -0.07447 0.00771 -0.00136 -0.00124 0.01463 -0.01483 0.06412 -0.01185 -0.02065 0.03480 0.04201 -0.03121 -0.00005 0.05566 -0.05682 -0.17966 0.00166 -0.00259 0.06783 -0.25679 0.00857 0.23877 0.00026 0.00225 -0.06410 0.00340 -0.17828 0.05168 -0.04364 0.09963 -0.25428 0.02103 0.00023 0.00186 -0.03323 0.01321 -0.09807 0.02746 0.04209 -0.08465 -0.14889 0.01045 -0.00017 0.00975 0.00629 -0.04827 0.05890 -0.01798 -0.06846 0.14070 0.07511 -0.00265 0.00035 0.08632 -0.02957 -0.10259 -0.00296 -0.00134 -1.26563 0.32835 -0.13189 -0.22560 -0.00148 0.00293 -0.01140 0.00803 -0.01465 0.02527 -0.75232 1.56847 -0.72797 -1.62374 -0.00050 0.00564 -0.01856 -0.04147 -0.00776 0.02078 0.43643 -0.67409 -0.12654 1.20682 0.00173 0.01889 -0.01595 -0.06154 0.00389 -0.01805 -1.57627 3.66842 -0.00538 -3.11234 0.00029 0.00351 -0.00620 -0.01210 0.00391 -0.00035 0.00009 0.00023 -0.00773 -0.00601 -0.00086 0.00548 0.00096 -0.02433 -0.00626 0.00362 -0.00027 0.00058 0.00965 -0.00452 0.00046 -0.00695 0.00277 0.03065 -0.00363 -0.00541 0.00210 -0.00148 0.00823 0.00308 0.00234 0.00290 -0.03038 -0.00297 -0.00183 -0.01904 -0.00165 0.00027 0.00833 -0.00537 -0.00167 -0.00013 0.01863 -0.00480 -0.00158 0.01234 -0.00150 -0.00013 -0.00096 -0.00468 -0.00001 0.00917 -0.00852 -0.02723 -0.00006 -0.00002 0.00575 -0.00292 -0.00039 -0.00201 -0.00007 0.01505 -0.01463 -0.04770 -0.00016 0.00023 0.01888 -0.02013 0.00322 0.05462 0.00005 0.01397 -0.01715 -0.05228 0.00037 -0.00289 -0.29199 0.63489 -0.05126 -0.58671 0.00136 0.00035 -0.01014 -0.02854 -0.00029 -0.00773 -1.69556 4.54780 -0.19720 -4.40264 0.00028 0.00023 -0.00281 0.00011 -0.01006 0.00312 0.00314 -0.00285 -0.01469 0.00457 0.00016 -0.00068 -0.00055 0.00339 -0.00553 0.00167 -0.00232 0.00297 -0.00828 0.00021 -0.00010 -0.00044 0.00176 0.00251 0.00327 -0.00097 0.00585 -0.00501 0.00564 0.00932 0.00000 0.00023 -0.00007 -0.00022 -0.00000 0.00000 0.00094 0.00266 0.00039 0.00466 0.00000 0.00068 -0.00019 -0.00060 -0.00000 0.00000 0.00269 0.00764 0.00113 0.01338 -0.00000 -0.00150 0.00034 0.00111 0.00000 -0.00001 -0.00545 -0.01552 -0.00228 -0.02725 -0.00000 -0.00221 0.00093 0.00298 0.00001 -0.00001 -0.01143 -0.03229 -0.00477 -0.05631 0.00000 0.00349 -0.00181 -0.00581 -0.00001 0.00001 0.02313 0.06528 0.00961 0.11143 0.00001 0.01258 -0.00024 -0.00091 -0.00007 0.00017 0.01407 0.03496 0.00629 0.10515 0.00060 0.02079 0.00742 0.02417 0.00074 0.00031 0.18595 0.61749 0.21291 1.65752 -0.03474 -0.01524 -0.01032 0.00594 0.00952 -0.05694 0.01188 -0.05758 0.13936 -0.14557 -0.01894 -0.00595 -0.00928 -0.00758 0.00561 -0.03131 0.01130 0.17717 0.14034 0.32639 0.01121 -0.05668 0.00093 -0.00969 -0.00325 0.01903 0.05635 0.13515 -0.03770 0.16183 -0.14245 -0.06167 -0.03821 0.00266 0.03414 0.04889 0.00075 0.00253 -0.00777 0.00515 -0.07854 0.00951 -0.02370 -0.00615 0.01888 0.02699 -0.00300 -0.01134 -0.00565 -0.01221 0.04651 -0.17263 -0.00313 -0.05022 -0.01122 -0.01601 -0.00294 -0.01170 0.00176 -0.00759 0.05389 0.02335 0.01446 -0.00102 -0.01287 -0.01850 -0.00027 -0.00095 0.00306 -0.00209 0.02971 -0.00364 0.00897 0.00231 -0.00712 -0.01021 0.00117 0.00442 0.00221 0.00495 -0.01760 0.06532 0.00116 0.01894 0.00423 0.00606 0.00120 0.00466 -0.00068 0.00304 0.16195 0.07049 0.04370 -0.00294 -0.03978 -0.05969 -0.00103 -0.00322 0.00864 -0.00537 0.08929 -0.01062 0.02716 0.00726 -0.02199 -0.03295 0.00350 0.01325 0.00640 0.01280 -0.05288 0.19774 0.00380 0.05809 0.01307 0.01954 0.00299 0.01282 -0.00207 0.00820 0.36081 0.15689 0.09759 -0.00621 -0.08564 -0.12763 -0.00161 -0.00615 0.02563 -0.01910 0.19893 -0.02576 0.05971 0.01338 -0.04737 -0.07043 0.00916 0.03406 0.01796 0.04491 -0.11781 0.43658 0.00730 0.12591 0.02816 0.04178 0.01093 0.03976 -0.00522 0.02642 0.23442 0.10026 0.06127 -0.00996 -0.06743 -0.16257 -0.00238 -0.01310 -0.00137 -0.03587 0.12931 -0.00905 0.04173 0.01872 -0.03724 -0.08973 0.00719 0.03881 0.01179 0.08764 -0.07651 0.29144 0.00437 0.08027 0.02213 0.05320 0.00604 0.02488 0.00131 0.03782 -0.00150 0.00181 0.00013 0.00281 0.00011 -0.00659 0.00001 0.00095 0.00288 0.00291 0.00397 -0.00269 0.00130 0.00007 0.00028 0.01639 0.00159 0.00334 -0.00480 0.00561 -0.00140 0.00633 0.00107 0.00149 -0.00090 -0.00448 -0.00204 -0.00623 -0.00144 -0.00687 -0.00882 -0.00120 -0.00010 0.00010 -0.00274 -0.03294 -0.00001 0.00284 0.00493 0.00245 0.00659 0.00177 0.00079 0.00062 0.00165 0.02522 -0.00136 0.00079 -0.00468 0.00030 0.00000 -0.00059 -0.00006 -0.00018 -0.00000 -0.00000 0.00170 0.00414 0.00042 0.00393 0.00000 -0.00171 -0.00017 -0.00053 -0.00000 -0.00000 0.00487 0.01189 0.00121 0.01127 -0.00000 0.00355 0.00036 0.00113 0.00001 0.00000 -0.00987 -0.02439 -0.00247 -0.02290 0.00000 0.00651 0.00062 0.00195 0.00001 -0.00000 -0.02061 -0.04924 -0.00507 -0.04778 -0.00001 -0.01274 -0.00121 -0.00380 -0.00002 0.00002 0.04156 0.09452 0.01000 0.09621 0.00003 -0.01711 -0.00146 -0.00452 -0.00000 -0.00018 0.02975 0.12535 0.00883 0.06357 0.00033 -0.08504 -0.00755 -0.02471 0.00069 0.00028 0.66557 0.67550 0.16354 1.22893 0.02597 0.02102 -0.00363 0.01362 0.00917 -0.05647 -0.10906 -0.03496 0.09968 -0.12918 0.01471 -0.04265 -0.01053 -0.01914 0.00506 -0.03159 0.05431 -0.01885 0.06502 -0.08217 -0.00856 -0.00754 0.00253 -0.00023 -0.00332 0.01856 -0.23497 -0.11983 -0.09012 -0.50613 0.12796 0.05292 -0.00733 0.01892 0.04105 0.04513 0.00256 0.00238 -0.01661 0.00078 0.07083 -0.11564 -0.01631 -0.02731 0.02272 0.02493 -0.00187 -0.00041 -0.00871 0.00926 -0.04201 -0.03336 0.00295 -0.00475 -0.01349 -0.01479 0.00451 0.00562 0.00659 0.01241 -0.04843 -0.02008 0.00275 -0.00714 -0.01556 -0.01709 -0.00096 -0.00108 0.00636 -0.00029 -0.02681 0.04379 0.00615 0.01031 -0.00861 -0.00944 0.00065 0.00021 0.00332 -0.00371 0.01590 0.01250 -0.00112 0.00178 0.00511 0.00560 -0.00176 -0.00257 -0.00255 -0.00502 -0.14563 -0.06021 0.00850 -0.02184 -0.04739 -0.05512 -0.00327 -0.00152 0.02003 -0.00101 -0.08062 0.13228 0.01891 0.03169 -0.02622 -0.03044 0.00265 -0.00004 0.01065 -0.00994 0.04780 0.03913 -0.00332 0.00581 0.01558 0.01806 -0.00530 -0.00372 -0.00777 -0.01299 -0.32446 -0.13590 0.01792 -0.04780 -0.10559 -0.11796 -0.00669 -0.01416 0.04790 -0.00186 -0.17960 0.29333 0.04074 0.06854 -0.05845 -0.06517 0.00365 0.00442 0.02442 -0.03264 0.10651 0.07951 -0.00776 0.01048 0.03471 0.03869 -0.01370 -0.03235 -0.01978 -0.04515 -0.21379 -0.09000 0.01218 -0.03630 -0.07664 -0.15411 -0.01112 0.02109 0.03749 -0.00695 -0.11837 0.20276 0.03081 0.05422 -0.04238 -0.08506 -0.00222 -0.05623 0.01902 -0.01139 0.07006 0.06695 -0.00480 0.00991 0.02514 0.05058 -0.03768 -0.03156 -0.02123 -0.02526 -0.00405 -0.00361 -0.00035 -0.00076 0.00186 0.02055 -0.00123 -0.00259 -0.00577 -0.00400 0.00640 0.00144 0.00004 -0.00021 -0.00275 -0.03396 0.00032 0.00326 0.00842 0.00121 0.00386 -0.00525 0.00029 0.00018 -0.00213 -0.01708 -0.00179 -0.00793 0.00432 -0.00631 0.00208 0.00012 0.00019 -0.00087 -0.00213 -0.00197 0.00019 0.00101 0.00263 -0.00061 0.00145 -0.00266 -0.00052 -0.00095 0.00007 -0.01278 -0.00064 -0.00287 0.00170 -0.00410 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 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 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 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 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 14 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 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 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|14 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10446 0.88460 0.18900 0.22742 0.21821 0.76379 0.46280 0.51543 0.49431 0.45060 0.27470 0.19992 0.16921 0.12836 0.03826 0.04755 0.05828 0.01668 0.01399 0.02377 0.01415 0.00889 0.26892 0.47662 0.03145 -0.01836 0.00540 0.00671 0.01335 1.10438 0.88485 0.20274 0.22415 0.20920 0.74975 0.50369 0.52399 0.50166 0.44429 0.33176 0.22261 0.13678 -0.01060 0.02067 0.12274 0.01746 0.02069 0.01802 0.02224 0.00775 0.00956 1.09531 0.89606 0.27672 0.26069 0.26029 0.85660 0.62996 0.60047 0.59729 0.60850 0.47671 0.35616 0.33157 -0.22232 -0.03262 -0.02222 -0.05473 0.00806 0.00811 0.01155 0.00622 0.00607 1.09567 0.89559 0.22867 0.28222 0.25062 0.89273 0.52947 0.62171 0.57596 0.79723 0.38157 0.37374 0.30366 -0.05041 -0.02635 -0.00901 -0.06686 0.01039 0.00455 0.00800 0.00724 0.00792 1.13348 0.85451 0.09735 0.13852 0.14406 0.67780 0.26194 0.36840 0.38793 0.30528 0.14380 0.08131 0.06976 0.02137 0.08545 0.07308 0.06737 0.04008 0.02620 0.04243 0.02563 0.02262 1.10433 0.88498 0.21709 0.18946 0.23226 0.73745 0.52251 0.47266 0.54763 0.48738 0.28499 0.18129 0.33973 0.12609 -0.00545 -0.01446 -0.00393 0.01197 0.00999 0.00514 0.01376 0.01882 0.27081 0.48095 0.04547 0.01038 0.00575 0.00385 0.01272 0.27106 0.47691 0.02653 -0.00664 0.01041 0.00332 0.00811 0.27103 0.47701 0.03049 -0.00476 0.00710 0.00922 0.00558 1.10448 0.88469 0.20101 0.20977 0.22307 0.76582 0.48150 0.47802 0.50621 0.42041 0.26987 0.13390 0.15581 -0.07983 0.01854 0.01428 0.05796 0.02077 0.01939 0.03193 0.02088 0.01535 0.27040 0.48873 0.02253 -0.05569 0.00688 0.00354 0.01430 0.77754 1.18740 0.89468 1.08857 0.99875 1.04863 -0.11400 -0.06279 -0.03931 -0.07642 1.54317 1.54700 1.54185 0.42691 0.41972 0.42927 0.36942 0.33145 0.38449 1.01335 0.88812 1.04543 0.50187 0.32289 0.50239 0.00186 0.00094 0.00372 0.00390 0.00393 0.77754 1.18741 0.89457 1.08872 0.99712 1.04725 -0.07538 -0.06965 -0.08172 -0.02910 1.54233 1.54174 1.54779 0.42846 0.42947 0.41823 0.37798 0.38524 0.32364 1.03875 1.04955 0.86134 0.53760 0.53187 0.27274 0.00790 0.00276 0.00314 0.00026 0.00028 -4.2906 7.0162 -1.2337 8.3161 -90.8182 -53.4591 -69.6393 15.0230 -5.3581 1.1513 -19.5127 17.8464 1.6662 15.0230 -5.3581 1.1513 -776.5607 -7.1437 -218.1005 -210.2590 23.3514 -94.5922 -246.3356 -6.1490 -66.9808 9.8929 -5544.7157 -1066.7874 -1285.7376 320.1353 -1036.4302 249.6146 126.9057 -958.1364 124.0277 -1062.7689 -1182.5044 -402.4200 89.4764 -300.6209 93.9816 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.77320000000003 AuxInfo=1/0/N:7,1,11,3,6,13,14,5,4/E:(6,7)/CRV:2.3,3.3,4.3,8.2/rA:14nC3HC3NN2BCHHHC3HClCl/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s4s5;s11;s6;s6;/rC:2.6507,1.5872,1.0953;2.6644,2.1179,2.0344;3.2002,.3736,.7252;2.0217,2.08,.0004;2.897,.1335,-.6088;4.0099,-.5729,1.6013;1.2885,3.3314,-.093;.9509,3.4634,-1.1199;.4203,3.3114,.5667;1.9354,4.1664,.177;2.2019,1.1615,-.9994;1.7934,1.3166,-1.988;4.6445,-2.0952,.9903;4.3432,-.1627,3.295; 0.000000 1.078736 0.000000 1.382650 2.245767 0.000000 1.355470 2.133428 2.196827 0.000000 2.253451 3.313381 1.388974 2.219547 0.000000 2.601873 3.039482 1.522884 3.681597 2.573396 0.000000 2.511937 2.809177 3.615587 1.453338 3.616619 5.051790 0.000000 3.364020 3.833539 4.243906 2.077378 3.890644 5.749338 1.088986 0.000000 2.868253 2.935020 4.047642 2.097938 4.197021 5.389222 1.090563 1.774584 0.000000 2.829658 2.859655 4.035499 2.095590 4.219773 5.365936 1.090259 1.773542 1.782796 0.000000 2.184146 3.214425 2.142798 1.369638 1.300936 3.611205 2.522792 2.622722 3.201407 3.237997 0.000000 3.211628 4.192821 3.198345 2.142083 2.125931 4.622333 2.811606 2.464210 3.520067 3.581702 1.080798 0.000000 4.188807 4.770813 2.872479 5.029034 3.252349 1.758758 6.471760 6.999541 6.874151 6.870770 4.531081 5.351498 0.000000 3.281075 3.099766 2.863223 4.612333 4.173646 1.774274 5.746169 6.644391 5.907781 5.853218 4.978019 6.049744 3.022769 0.000000 2.1806367 0.6803323 0.5202629 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 1 6 7 7 5 6 1 1 1 6 1 17 17 -0.003461079 0.005498527 -0.001363009 0.000110485 -0.000158803 0.000065383 0.006738581 -0.009503102 0.004533171 0.001840491 -0.000390497 0.005113944 -0.001636847 0.001216809 -0.002933537 0.016426001 -0.020660263 0.015284544 -0.000479385 0.000941655 0.000047397 0.000083379 -0.000096377 0.000066740 0.000148509 -0.000163928 -0.000048119 0.000038558 -0.000204500 -0.000013638 0.002012436 -0.003844546 -0.000316609 0.000082448 -0.000152088 0.000025774 -0.015314404 0.035839242 0.013739215 -0.006589173 -0.008322130 -0.034201258 0.035839242 0.009980289 8 -1210.28326975 PT13499.600S Mon Jun 5 14:24:53 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C H C N N B C H H H C H Cl Cl -0.304399 0.215908 -0.268394 0.045573 -0.114319 -0.068338 -0.363669 0.170077 0.210299 0.204340 0.046161 0.249291 0.015279 -0.037811 -0.00000 -10.34413 -10.33831 -10.30286 -9.59112 -9.58720 -7.33768 -7.33382 -7.33231 -7.33086 -7.32856 -7.32670 -6.94645 -1.14860 -1.00919 -0.95773 -0.92140 -0.87396 -0.83054 -0.71910 -0.68906 -0.64748 -0.58576 -0.58461 -0.54801 -0.54120 -0.51523 -0.50757 -0.49788 -0.49040 -0.45717 -0.40913 -0.40819 -0.39317 -0.37407 -0.37326 -0.33240 0.00484 0.03548 0.05391 0.05776 0.05789 0.07589 0.07828 0.08702 0.09011 0.09136 0.10181 0.11429 0.12099 0.13256 0.14495 0.14615 0.14971 0.15576 0.15853 0.16454 0.16511 0.17558 0.17603 0.18407 0.18762 0.18918 0.19372 0.19710 0.20005 0.20748 0.21394 0.22018 0.22196 0.22661 0.24300 0.24518 0.24833 0.25118 0.26863 0.29552 0.29738 0.30351 0.30567 0.31569 0.31754 0.33133 0.33711 0.34287 0.35383 0.35548 0.37632 0.38859 0.39316 0.39796 0.45656 0.48304 0.48880 0.50469 0.51383 0.52426 0.53190 0.54166 0.55463 0.55723 0.58016 0.58950 0.59335 0.63206 0.63503 0.63908 0.64730 0.65254 0.66100 0.69680 0.69797 0.70496 0.71660 0.72141 0.74265 0.76624 0.79462 0.81429 0.82010 0.83371 0.85094 0.86642 0.91684 0.92110 0.95078 0.96300 0.96440 0.96999 0.98373 0.98845 0.99384 1.00584 1.02027 1.03389 1.04487 1.06247 1.07837 1.08085 1.09298 1.11374 1.14722 1.17960 1.19984 1.22312 1.23315 1.29901 1.31404 1.36975 1.38404 1.40006 1.44443 1.47427 1.49259 1.50758 1.52498 1.56556 1.61234 1.61700 1.64570 1.65043 1.68815 1.71958 1.74456 1.75815 1.77924 1.79128 1.81108 1.86164 1.90522 1.91111 1.97413 1.99231 2.05007 2.08275 2.10758 2.17028 2.19022 2.19165 2.24564 2.31318 2.33307 2.37062 2.37378 2.40718 2.40974 2.46988 2.49178 2.50112 2.50923 2.53809 2.54756 2.57835 2.59417 2.60256 2.66507 2.67386 2.67967 2.70052 2.73454 2.74851 2.78705 2.81827 2.88242 2.89493 2.91699 2.99150 3.02820 3.05239 3.07512 3.07679 3.21035 3.23511 3.47854 3.62335 3.68868 3.73730 3.81884 3.84320 3.87594 3.97378 4.02629 4.04123 4.13091 4.60635 4.86639 5.07462 5.36548 9.86484 10.00416 14.54201 23.90163 24.04583 24.07376 24.22579 25.96749 26.06826 26.08846 26.25157 26.46604 26.62779 35.62548 35.81740 215.94223 216.10125 37 38 39 40 41 42 43 44 45 46 O|O|O|O|O|V|V|V|V|V -0.40819 -0.39317 -0.37407 -0.37326 -0.33240 0.00484 0.03548 0.05391 0.05776 0.05789 -0.00357 0.00817 -0.00256 -0.01406 -0.00004 0.00000 -0.00889 -0.00561 -0.00209 -0.00410 -0.00583 0.01330 -0.00415 -0.02278 -0.00007 0.00001 -0.01480 -0.00883 -0.00355 -0.00701 0.00988 -0.01459 0.06948 0.01636 0.11822 -0.10870 -0.00158 0.00445 -0.02632 0.01291 -0.02358 0.02357 0.02393 -0.06850 0.06534 -0.06031 0.00949 0.00942 -0.01361 0.00791 -0.01003 -0.00461 -0.02403 -0.01418 -0.03873 0.03578 0.01122 0.02677 0.01251 0.00182 0.01553 -0.03913 0.01292 0.07051 0.00024 -0.00016 0.05458 0.01919 0.01443 0.02838 0.01338 -0.02148 0.11185 0.01978 0.19074 -0.17179 0.00104 0.01217 -0.03492 0.01500 -0.03201 0.03569 0.04129 -0.09896 0.10532 -0.09506 0.00697 0.00474 -0.01716 0.01174 -0.01372 -0.00510 -0.03911 -0.02282 -0.06241 0.05636 0.01582 0.04030 0.01411 -0.00027 0.01152 -0.05424 0.02935 0.15948 -0.00138 0.00416 0.02699 0.14416 0.05487 0.16016 0.01705 -0.00689 0.09401 0.03594 0.18865 -0.26691 -0.00562 -0.06419 -0.11390 0.07756 -0.02904 0.01455 0.02517 -0.12048 0.10447 -0.14765 0.05529 0.16721 -0.10117 -0.06105 0.00212 0.00400 -0.03303 -0.02627 -0.06100 0.08604 0.07283 0.08007 0.02696 -0.10990 -0.10902 0.53208 0.01271 0.13379 -0.01246 -0.02209 0.64731 -1.96563 -2.64026 -0.14639 -0.01505 0.07780 0.02909 0.03805 0.03461 -0.20856 -0.20189 -0.36466 -0.72727 -0.31797 0.00722 -0.18006 0.00582 -0.06888 0.02043 -0.11229 0.83671 2.34645 1.12740 0.78345 -0.03340 -0.06838 -0.00355 0.01677 -0.01075 0.07133 0.76329 2.75392 0.58063 0.03381 0.00227 0.00081 0.00706 -0.00095 0.00060 0.00119 -0.00021 -0.00002 0.00368 -0.00557 -0.00369 0.00290 -0.00863 0.00316 -0.00335 -0.00293 0.00108 0.00230 -0.00813 0.00579 0.00921 -0.00427 -0.01186 -0.00252 0.00393 0.00050 -0.00133 -0.00237 -0.00741 -0.00136 -0.00233 0.00128 -0.01747 0.00624 0.01474 0.00522 -0.00040 -0.00019 -0.00377 -0.00019 0.00151 -0.00081 0.00695 0.00100 -0.00963 -0.00414 -0.00155 -0.00221 -0.00364 -0.00402 -0.00490 -0.00064 -0.00497 -0.02720 0.00003 -0.00004 0.00552 0.00460 -0.00122 -0.00220 -0.01358 -0.00219 -0.00843 -0.04611 -0.00006 0.00004 0.02599 0.02318 0.00569 0.00961 0.02130 0.01378 -0.00258 -0.01295 -0.00006 -0.00044 -0.27211 -0.49707 -0.04143 0.04899 0.05285 0.08823 -0.00216 -0.00944 0.00132 -0.00018 -1.50854 -4.19949 -0.70523 -0.72336 0.00128 -0.00067 0.00569 0.00069 0.01003 -0.01391 0.00046 0.00133 -0.00754 0.00223 0.00031 0.00130 0.00264 -0.00205 0.00555 -0.00774 -0.00465 -0.00551 -0.00474 0.00045 0.00442 0.00015 -0.00127 0.00293 -0.00327 0.00455 -0.00622 -0.00581 -0.00038 -0.00619 0.01594 -0.00665 0.00301 0.01654 0.00002 -0.00001 -0.00130 -0.00065 -0.00285 -0.00660 0.02528 -0.01069 0.00489 0.02690 0.00004 -0.00001 -0.00245 -0.00090 -0.00479 -0.01108 -0.05365 0.01537 -0.06167 -0.00028 0.12390 0.03498 0.00346 0.00508 0.02596 -0.00517 0.05877 -0.03060 -0.02304 0.05861 0.06841 0.01942 -0.00715 -0.00495 0.01058 -0.01037 -0.06552 -0.00529 0.02942 0.05156 -0.04041 -0.01150 -0.00130 0.00836 -0.00431 0.01172 -0.06060 0.02855 -0.01406 -0.07742 -0.00013 0.00004 0.01659 -0.00312 0.01641 0.03766 -0.07320 0.01951 -0.09834 0.00427 0.20073 0.06119 0.00237 0.01023 0.05053 -0.00994 0.07818 -0.04511 -0.03825 0.08778 0.11082 0.03392 -0.00498 -0.01378 0.02173 -0.01818 -0.09291 -0.01740 0.04796 0.08640 -0.06548 -0.02007 -0.00042 0.01005 -0.00584 0.02625 -0.14434 0.06330 -0.03269 -0.17679 0.00078 -0.00166 0.00469 0.15975 0.01256 0.02058 -0.07240 0.01642 -0.08657 0.05327 0.18201 0.06996 0.03016 -0.00321 0.06569 0.05168 0.07862 -0.03709 -0.05826 -0.02614 0.10131 0.03787 -0.03669 0.07239 -0.02227 -0.13913 -0.08963 -0.01334 0.03951 0.04578 -0.05977 -0.02236 0.02937 0.11452 -0.01999 0.00490 -0.11914 -0.50782 -0.02580 -0.23168 0.01319 0.03000 3.86825 1.26425 5.79893 6.57724 -0.07844 0.11786 -0.04472 0.03494 0.01697 0.09973 -0.54817 0.39996 -0.45221 -1.01538 0.09059 -0.24121 -0.03482 -0.05647 0.01645 0.07166 0.08193 0.34858 1.24899 0.33120 -0.08774 -0.04510 0.01196 -0.02445 -0.00903 -0.04020 -1.49272 1.91466 -0.94738 -1.88595 0.00281 0.00023 -0.01290 -0.01121 -0.00548 -0.00799 0.00001 0.00284 0.00944 -0.00101 0.00153 0.00237 0.01439 -0.02320 0.01063 0.00816 0.00009 0.00292 -0.01356 0.00792 0.00180 -0.00418 0.01222 0.02316 0.00164 0.01532 0.00136 0.00036 -0.00593 0.00499 -0.00145 0.00121 -0.00458 -0.00969 -0.00933 0.03019 -0.00148 -0.00131 -0.00084 -0.00171 -0.00180 -0.00065 0.00899 -0.00114 0.00956 -0.01363 -0.00176 -0.00239 -0.00664 0.00014 0.00574 -0.00029 -0.00256 -0.01292 0.00006 -0.00008 0.00078 -0.00145 -0.00200 -0.00443 0.00935 -0.00043 -0.00415 -0.02101 0.00010 -0.00012 0.00146 -0.00241 -0.00336 -0.00746 -0.01097 0.00526 0.14304 -0.01789 -0.05080 0.05886 0.00490 -0.00241 0.06075 -0.03408 0.02013 0.00053 0.07167 -0.05492 -0.02837 0.03295 -0.00780 -0.00092 0.04038 -0.00507 0.00105 0.01806 -0.05435 -0.03495 0.01668 -0.01944 0.00133 -0.00367 -0.02072 0.00962 -0.02915 0.00083 0.01268 0.06477 -0.00026 0.00030 -0.00640 0.00775 0.01257 0.02890 -0.01773 0.00710 0.22166 -0.02576 -0.07864 0.09080 0.00604 -0.00466 0.09407 -0.05016 0.03211 0.00117 0.11067 -0.08541 -0.04390 0.05079 -0.01063 -0.00183 0.06103 -0.01082 0.00093 0.02540 -0.08313 -0.04895 0.02574 -0.02977 -0.00007 -0.00916 -0.03162 0.01558 -0.03889 0.00208 0.02377 0.11758 -0.00067 0.00124 0.00776 0.01503 0.01202 0.00580 -0.00510 0.01018 0.22675 -0.04286 -0.08488 0.12142 0.05588 -0.00449 0.12677 -0.13214 0.01274 -0.00002 0.11880 -0.07134 -0.04735 0.06824 -0.08257 -0.00479 0.12566 0.07377 0.00669 0.03255 -0.09000 -0.07048 0.02896 -0.04287 0.03013 -0.00996 -0.04996 0.01732 -0.00141 -0.03121 0.03661 0.16607 -0.00134 0.00903 -1.40532 -0.04169 0.85392 1.36229 0.00971 -0.00004 0.04420 -0.00200 -0.03197 0.08992 0.57612 -0.19233 0.12215 -0.47111 -0.00751 0.01767 0.01863 -0.02939 -0.01501 0.04694 -1.08675 -0.10948 0.35755 0.60812 0.01965 0.03011 -0.01895 -0.02178 0.01201 -0.03721 -0.05113 -0.75597 -0.06690 0.05635 -0.00074 0.00102 -0.00409 -0.00036 -0.00977 0.00770 0.00301 -0.00002 -0.00094 0.00385 0.00099 0.00007 0.00560 -0.00057 0.01614 -0.01175 0.00234 -0.00238 0.00550 -0.00092 -0.00153 0.00070 0.00415 -0.00433 0.00831 -0.00847 0.00086 0.00446 -0.00046 -0.00036 -0.00041 0.00008 0.00616 0.00094 0.00167 -0.00791 -0.00134 -0.00138 -0.00636 0.00446 -0.00170 0.00046 -0.00067 0.00176 0.00561 -0.00026 -0.00245 0.00016 0.00678 -0.00104 0.00107 0.00500 -0.00795 -0.04315 -0.00002 0.00006 -0.00105 -0.00138 -0.00255 -0.00612 0.00181 0.00804 -0.01290 -0.07002 -0.00003 0.00010 -0.00150 -0.00235 -0.00414 -0.00996 0.00978 -0.00621 -0.13144 0.08499 -0.04060 -0.06002 0.00360 -0.00281 0.06211 -0.02549 0.01091 0.02569 -0.11160 -0.16634 -0.02255 -0.03310 -0.00539 0.00470 0.03175 -0.02065 0.04762 0.02387 0.02364 -0.13374 0.01312 0.01956 0.00268 0.00457 -0.02156 0.00444 -0.00618 -0.02066 0.03650 0.19786 0.00013 -0.00038 0.00005 0.00841 0.01215 0.03011 0.01399 -0.00869 -0.20404 0.12538 -0.06213 -0.08950 0.00419 -0.00700 0.09669 -0.03958 0.01760 0.03769 -0.16948 -0.24143 -0.03450 -0.04937 -0.00513 0.01127 0.04937 -0.03239 0.07139 0.03626 0.03797 -0.19835 0.02007 0.02916 0.00502 0.00462 -0.03405 0.00716 0.00724 -0.05459 0.06201 0.34100 -0.00040 0.00036 0.08901 0.00179 0.03057 0.06844 0.00484 -0.00854 -0.18475 0.09914 -0.05776 -0.11704 0.00827 0.01345 0.12443 -0.04566 0.02178 0.02873 -0.14594 -0.18418 -0.03242 -0.06416 -0.00661 -0.01624 0.06167 -0.04085 0.05076 0.02185 0.03654 -0.16389 0.01862 0.03865 0.01739 0.02913 -0.03297 0.01975 0.08968 -0.04828 0.03095 0.18704 0.00008 -0.00283 -0.69799 0.06653 -0.44123 -0.75862 -0.02398 -0.00572 -0.00647 0.01530 -0.01002 -0.08916 -0.11674 -0.01710 0.14004 -0.28862 0.02524 0.01843 -0.00804 -0.00905 -0.00485 -0.05205 0.04975 0.03246 0.10770 0.04755 -0.03075 0.01278 0.00670 0.02328 0.00272 0.02861 -0.28032 -0.02194 -0.31760 -0.38416 0.00423 0.00134 0.00511 -0.00087 -0.00651 -0.00036 0.00177 -0.00174 -0.00386 0.00438 -0.00242 0.00040 -0.01003 0.00342 0.00862 -0.00008 0.00184 -0.00106 0.00850 -0.00097 0.00861 0.00128 -0.00283 -0.01102 0.00933 0.00158 -0.00093 0.00058 0.00454 -0.00422 -0.00167 -0.00061 0.01291 0.00749 0.01388 0.00436 0.00001 -0.00116 0.00495 -0.00130 0.00206 -0.00046 -0.00873 0.01142 -0.00429 -0.00250 -0.00089 -0.00118 0.00032 -0.00049 0.00864 -0.00427 0.00210 0.01115 -0.00002 -0.00000 0.00149 0.00343 0.00277 0.00574 0.01313 -0.00663 0.00327 0.01738 -0.00003 0.00000 0.00209 0.00480 0.00373 0.00763 0.03869 -0.00901 -0.00498 0.01968 0.03472 0.16670 -0.00252 -0.00699 -0.02870 0.00159 -0.04769 0.00230 -0.00880 -0.02104 0.01914 0.09158 0.00142 0.00659 -0.00840 0.01803 0.03789 -0.02353 0.00629 0.01808 -0.01150 -0.05493 -0.00590 -0.01116 0.00403 -0.01175 -0.03171 0.01961 -0.01049 -0.05617 0.00011 -0.00014 0.00052 0.01141 0.00811 0.02025 0.05491 -0.01348 -0.00871 0.02936 0.05422 0.28105 0.00005 0.00084 -0.03980 0.01979 -0.06876 0.00109 -0.01333 -0.02891 0.02989 0.15445 -0.00146 0.00217 -0.02226 0.00707 0.05203 -0.03906 0.01039 0.03023 -0.01799 -0.09262 -0.00233 0.00614 0.01310 -0.00617 0.05221 -0.00794 -0.01810 -0.09590 0.00035 0.00074 -0.12604 -0.33981 -0.22416 -0.53519 -0.03064 0.00350 0.01019 0.02245 0.03789 0.45396 -0.00788 -0.03380 -0.14362 -0.01858 0.03558 0.02499 0.00041 -0.01659 0.02083 0.24924 -0.01746 -0.05344 0.00357 0.17361 -0.03318 0.05228 0.00649 0.04481 -0.01291 -0.14960 -0.05915 -0.20386 0.03231 0.03779 0.12263 -0.08793 0.00340 0.02121 -0.00016 0.00477 -0.81795 -1.41516 -1.28985 -3.22279 -0.10035 0.01918 0.01701 -0.02513 -0.01780 0.07598 0.01035 -0.08896 -0.70653 0.01289 0.11488 0.02710 0.01960 0.04184 -0.00999 0.04247 0.06767 -0.11557 -0.00366 0.78858 -0.11233 0.10307 -0.00520 0.00954 0.00585 -0.02779 0.12792 -0.53063 0.28549 0.30483 0.00687 -0.03044 -0.00580 -0.01255 0.00664 -0.00037 0.00451 0.00346 0.00585 0.00358 -0.02317 -0.00657 0.00273 -0.00675 -0.00754 0.00034 0.00212 -0.00021 -0.00433 0.00535 0.04852 -0.00968 0.00639 0.00213 -0.01178 0.00053 0.00366 0.00829 0.00026 0.01027 -0.01185 -0.00933 0.00908 -0.00907 -0.02167 0.00096 -0.00244 -0.00492 -0.00542 -0.00729 0.01063 -0.01748 -0.00584 -0.00749 0.00909 -0.00044 -0.00270 -0.00366 -0.00562 -0.00880 -0.00170 0.00055 0.00042 0.00218 -0.00002 0.00010 -0.02166 0.00161 0.00475 0.01021 -0.00278 0.00088 0.00069 0.00359 -0.00003 0.00016 -0.03483 0.00259 0.00769 0.01653 0.00933 -0.00267 -0.04920 0.00082 0.00997 0.00652 -0.01210 0.00578 0.02755 -0.01426 -0.01311 0.00134 -0.02232 0.02788 0.00543 0.00409 0.02086 0.00530 0.01587 -0.00844 0.00633 -0.00611 0.01801 0.01115 -0.00377 -0.00129 -0.00160 0.02906 -0.01310 -0.00293 0.00893 -0.00280 -0.00201 -0.01148 0.00005 -0.00050 0.08981 -0.00604 -0.02045 -0.04285 0.01546 -0.00406 -0.07062 -0.00147 0.01413 0.01235 -0.02380 0.01206 0.06792 -0.03064 -0.02197 0.00247 -0.03092 0.04417 0.00765 0.00764 0.04097 0.00741 0.03659 -0.02320 0.01028 -0.00866 0.02556 0.01538 -0.00534 -0.00301 -0.00056 0.05442 -0.02587 0.00123 0.02037 -0.00100 -0.00734 -0.02680 0.00064 -0.00159 0.61746 -0.03280 -0.14804 -0.34254 0.01307 -0.00220 -0.06724 -0.00030 0.00833 0.04498 0.05857 0.00256 -0.08286 -0.06230 -0.02035 -0.00208 -0.02932 0.04213 0.00458 0.02710 -0.10020 0.02092 0.03043 0.14703 0.00378 -0.00982 0.02492 0.01925 -0.00588 -0.00643 -0.01755 0.04386 -0.00975 -0.04445 0.00574 0.01504 0.00204 0.06858 0.00529 -0.00797 6.76763 -0.46580 -2.62163 -5.28168 -0.01209 0.00163 0.00972 0.01556 -0.00528 0.13715 0.10631 0.05837 0.38823 -0.61613 0.01645 0.00310 0.00143 -0.02635 -0.00345 0.08105 -0.19840 0.13113 0.65363 0.35483 -0.01769 0.01171 0.00045 0.01172 -0.00037 -0.02045 -0.10816 0.48493 -0.49904 -0.11345 -0.00171 0.00117 0.00104 -0.00206 -0.00175 0.00249 -0.00117 -0.00034 -0.00099 -0.00068 -0.00031 0.00130 -0.00823 -0.00278 0.00473 -0.00660 0.00072 0.00110 -0.00288 0.00094 0.00008 -0.00142 0.00359 0.00411 0.00008 0.00039 0.00052 -0.00179 0.00359 -0.00077 -0.00101 0.00049 0.01785 -0.00332 -0.00649 0.01044 -0.00247 -0.00005 0.01162 -0.00640 -0.00153 -0.00017 -0.01125 0.00555 0.00515 -0.00804 -0.00382 -0.00064 -0.00769 0.00169 -0.00761 0.00719 -0.00629 -0.01389 0.00113 -0.00066 -0.00008 -0.00866 -0.00097 0.00011 -0.01136 0.01152 -0.01033 -0.02204 0.00114 -0.00053 0.00546 0.00241 -0.00353 -0.00390 -0.01237 0.00871 -0.00525 -0.01611 -0.00144 0.00460 -0.40330 -0.01536 0.02513 0.09573 -0.03201 0.01007 0.00364 0.01768 -0.00162 0.01197 -1.79538 1.42669 -0.01196 0.94942 0.00029 0.00017 -0.00368 -0.00033 0.00027 0.00094 0.00103 -0.00295 0.00101 -0.00154 -0.00087 -0.00018 -0.00153 0.00221 0.00028 0.00027 0.00163 0.00231 0.00137 0.00098 -0.00074 0.00037 0.00070 -0.00037 0.00000 -0.00027 0.00817 -0.00628 0.00005 -0.00081 -0.00143 -0.00250 0.05743 0.00254 -0.01601 0.01422 0.00047 0.00298 0.00347 -0.00247 -0.00271 -0.00444 0.09514 0.00473 -0.03007 0.04073 0.00093 0.00365 0.01757 -0.02156 0.00434 -0.00231 0.05700 -0.00640 -0.03105 0.11375 -0.27744 0.00730 0.08348 0.25822 -0.00705 -0.00918 0.02991 -0.00028 -0.00529 0.23485 -1.64640 -0.53830 2.70102 0.38352 0.00051 -0.00048 0.00216 0.00035 -0.00046 -0.00071 0.00605 0.00246 -0.00723 -0.00129 -0.00061 0.00018 -0.00051 0.00150 0.00079 -0.00019 0.00320 -0.00015 0.00233 0.00023 0.00049 -0.00016 -0.00353 0.00040 0.00016 0.00174 -0.00572 -0.00123 0.00564 -0.00037 -0.00106 -0.00299 -0.04884 0.02426 0.01487 -0.01364 0.00054 0.00408 -0.00338 0.00005 -0.00208 -0.00519 -0.08001 0.04057 0.02886 -0.04015 -0.00019 0.00437 -0.03092 0.00054 0.00324 -0.00211 -0.04895 0.01606 0.02860 -0.11618 -0.29029 0.01438 0.20020 0.18251 -0.01017 -0.01005 -0.02612 0.01073 0.00454 -0.24365 -1.69346 -0.58664 -1.22113 2.14679 0.00044 0.00002 0.00108 -0.00184 0.00057 -0.00142 -0.00735 -0.00160 -0.00161 0.00249 -0.00065 0.00050 0.00246 -0.00053 -0.00081 -0.00068 -0.00429 -0.00270 -0.00389 0.00677 0.00049 -0.00026 0.00286 -0.00034 -0.00022 -0.00114 -0.00211 -0.00033 -0.00281 0.00182 0.00316 -0.00317 0.00407 0.02195 0.00002 -0.00005 -0.00869 0.00575 -0.00216 -0.00495 0.00494 -0.00520 0.00665 0.03585 0.00003 -0.00008 -0.01434 0.00871 -0.00352 -0.00802 -0.01200 0.00310 -0.04419 -0.02137 -0.11938 0.01971 -0.00728 0.01084 -0.07471 0.02584 0.00963 -0.00702 -0.01248 0.05389 -0.06590 0.01091 0.00567 0.00085 -0.03980 0.01816 -0.02076 -0.00215 0.01193 -0.00492 0.03905 -0.00654 -0.01342 0.02905 0.01553 -0.02838 -0.01713 0.01509 -0.01993 -0.10781 -0.00019 0.00033 0.04876 -0.00769 0.01146 0.02519 -0.01644 0.00587 -0.07091 -0.03518 -0.19438 0.03118 -0.01094 0.01023 -0.11888 0.04239 0.01236 -0.01187 -0.02023 0.08462 -0.10722 0.01708 0.00790 0.00862 -0.06176 0.03204 -0.02983 -0.00173 0.01807 -0.01376 0.06361 -0.01038 -0.02039 0.03716 0.02839 -0.03710 -0.03344 0.03884 -0.03444 -0.18784 0.00186 -0.00284 0.06361 -0.30020 0.06832 0.18109 -0.02731 -0.00019 -0.06875 -0.00385 -0.17826 0.04745 -0.04468 0.09670 -0.20985 0.11050 0.03399 0.00253 -0.03731 0.00919 -0.09813 0.02481 0.04364 -0.08276 -0.13133 0.04695 -0.02694 0.00377 0.01365 -0.04805 0.05889 -0.01700 -0.06916 0.13812 0.07383 0.00119 -0.22312 0.09922 -0.01542 -0.09881 -0.00467 -0.00291 -1.38051 0.51547 -0.27493 -0.28229 -0.05747 0.00648 -0.01227 0.00786 -0.01638 0.01970 -0.77424 1.81081 -1.16070 -1.11138 0.06546 -0.00154 -0.01361 -0.04525 -0.00858 0.02046 0.44984 -0.84290 0.26991 1.11131 -0.06504 0.01767 -0.00812 -0.06221 0.00382 -0.01877 -1.62214 4.13444 -0.86277 -2.49713 0.00529 0.00263 -0.00454 -0.01307 0.00382 -0.00047 0.00010 0.00106 -0.00891 -0.00309 0.00658 0.00381 0.00372 -0.02420 -0.00629 0.00379 -0.00023 0.00110 0.00705 -0.00696 -0.00752 -0.00481 -0.00120 0.03102 -0.00321 -0.00534 0.00199 -0.00198 0.00855 0.00002 0.00367 0.00216 -0.03005 -0.00685 -0.00064 -0.01914 -0.00158 0.00092 0.00655 -0.00807 0.00050 0.00010 0.01910 -0.00259 -0.00226 0.01247 -0.00145 0.00052 -0.00305 -0.00402 0.02347 0.00736 -0.00515 -0.02854 -0.00006 -0.00004 0.00584 -0.00262 -0.00110 -0.00188 0.03817 0.01133 -0.00871 -0.04996 -0.00015 0.00017 0.01970 -0.02770 0.02177 0.05156 0.00485 0.00998 -0.01070 -0.05498 0.00039 -0.00367 -0.29601 0.71545 -0.21075 -0.45294 -0.01312 -0.00225 -0.00671 -0.03011 -0.00047 -0.00909 -1.71148 5.13462 -1.40202 -3.51421 0.00030 0.00018 -0.00308 -0.00017 -0.01006 0.00286 0.00308 -0.00325 -0.01177 0.00851 -0.00023 -0.00047 -0.00112 0.00331 -0.00553 0.00153 -0.00225 0.00296 -0.00715 0.00320 0.00053 -0.00022 0.00154 0.00273 0.00327 -0.00088 0.00579 -0.00609 0.00796 0.00647 0.00050 0.00029 -0.00004 -0.00021 0.00000 0.00000 0.00080 0.00156 0.00176 0.00394 0.00143 0.00086 -0.00011 -0.00059 0.00000 0.00000 0.00229 0.00445 0.00502 0.01127 -0.00287 -0.00194 0.00019 0.00103 -0.00001 -0.00001 -0.00460 -0.00890 -0.01014 -0.02279 -0.00585 -0.00265 0.00057 0.00310 -0.00001 -0.00002 -0.00989 -0.01950 -0.02155 -0.04823 0.01429 0.00431 -0.00119 -0.00637 0.00002 0.00002 0.02074 0.04235 0.04417 0.09832 -0.00457 0.01289 0.00012 -0.00018 -0.00008 0.00010 0.00789 -0.00268 0.03435 0.08567 0.09142 0.02512 0.00496 0.02609 0.00131 0.00091 0.16493 0.35174 0.85400 1.68869 0.01815 -0.01627 -0.00915 0.00566 0.01027 -0.06082 0.02314 -0.02521 0.11942 -0.17853 -0.00799 -0.00526 -0.00737 -0.00924 0.00617 -0.03266 -0.00509 0.11147 0.25341 0.23180 0.04094 -0.05813 0.00217 -0.00596 -0.00358 0.02035 0.06172 0.12245 0.01414 0.18634 0.06186 -0.06457 -0.03251 0.00106 0.03333 0.05179 0.00006 -0.00010 -0.00863 0.00462 -0.06995 0.01302 -0.01987 -0.01022 0.01820 0.02841 -0.00125 -0.00469 -0.00671 -0.00174 0.06797 -0.17446 0.00346 -0.03862 -0.01093 -0.01708 -0.00213 -0.00850 0.00066 -0.00577 -0.02325 0.02444 0.01230 -0.00043 -0.01257 -0.01966 0.00000 0.00009 0.00339 -0.00189 0.02625 -0.00495 0.00752 0.00388 -0.00686 -0.01079 0.00048 0.00180 0.00270 0.00085 -0.02560 0.06600 -0.00132 0.01454 0.00412 0.00649 0.00090 0.00343 -0.00022 0.00235 -0.07187 0.07379 0.03722 -0.00099 -0.03888 -0.06288 -0.00032 -0.00041 0.00957 -0.00474 0.08152 -0.01443 0.02274 0.01182 -0.02122 -0.03450 0.00158 0.00590 0.00722 0.00109 -0.07861 0.20009 -0.00379 0.04505 0.01276 0.02074 0.00197 0.00899 -0.00099 0.00604 -0.14973 0.16529 0.08323 -0.00233 -0.08379 -0.13751 0.00093 0.00309 0.02830 -0.01775 0.16636 -0.03674 0.05035 0.02349 -0.04579 -0.07543 0.00343 0.01216 0.02388 0.01155 -0.16907 0.44092 -0.00946 0.09554 0.02748 0.04535 0.00908 0.03095 -0.00060 0.02155 -0.10067 0.10489 0.05174 -0.00823 -0.06794 -0.19082 -0.00121 -0.00114 -0.00959 -0.03049 0.11000 -0.01434 0.03424 0.02672 -0.03704 -0.10482 0.00259 0.00701 0.03613 0.06972 -0.11703 0.29466 -0.00612 0.05995 0.02228 0.06288 0.00239 0.00830 0.01060 0.03125 -0.00503 0.00190 -0.00021 0.00338 0.00016 -0.00798 -0.00018 -0.00028 0.00364 0.00043 -0.00288 -0.00243 0.00143 0.00060 0.00033 0.01955 0.00135 0.00161 -0.00413 0.00641 0.00261 0.00575 0.00104 0.00132 -0.00119 -0.00521 -0.00137 -0.00293 -0.00230 -0.00318 -0.00341 -0.00084 0.00041 0.00025 -0.00356 -0.03832 -0.00056 0.00066 0.00535 -0.00252 -0.00349 0.00202 0.00050 0.00093 0.00216 0.02985 -0.00184 -0.00069 -0.00660 -0.00037 0.00017 -0.00077 -0.00003 -0.00018 -0.00000 -0.00000 0.00150 0.00316 0.00168 0.00355 0.00049 -0.00224 -0.00010 -0.00054 -0.00001 -0.00001 0.00430 0.00909 0.00482 0.01015 -0.00096 0.00469 0.00022 0.00117 0.00002 0.00002 -0.00870 -0.01863 -0.00969 -0.02038 -0.00200 0.00839 0.00034 0.00182 0.00005 0.00002 -0.01830 -0.03776 -0.02081 -0.04404 0.00550 -0.01673 -0.00065 -0.00351 -0.00011 -0.00003 0.03742 0.07281 0.04326 0.09235 -0.00499 -0.01681 -0.00088 -0.00428 0.00001 -0.00020 0.02695 0.11027 0.02413 0.04332 0.11218 -0.09562 -0.00423 -0.02424 0.00136 0.00136 0.75332 0.50182 0.66289 1.28804 0.03245 0.02272 -0.00448 0.01329 0.00931 -0.05893 -0.11885 -0.00131 0.07195 -0.17916 -0.06060 -0.04524 -0.00756 -0.02021 0.00526 -0.03274 0.06445 -0.01066 0.05502 -0.09674 -0.00235 -0.00647 0.00255 0.00166 -0.00359 0.01948 -0.24509 0.00256 -0.27082 -0.45678 0.09214 0.05319 -0.00762 0.01555 0.03980 0.04669 0.00207 0.00156 -0.01701 0.00596 -0.13290 -0.11812 -0.01075 -0.02523 0.02211 0.02562 -0.00245 -0.00338 -0.00720 0.00893 0.05984 -0.03563 0.00313 -0.00248 -0.01330 -0.01544 0.00197 -0.00189 0.00709 0.00156 -0.03475 -0.02018 0.00286 -0.00586 -0.01509 -0.01773 -0.00077 -0.00076 0.00654 -0.00229 0.05016 0.04472 0.00405 0.00952 -0.00838 -0.00973 0.00088 0.00138 0.00270 -0.00357 -0.02251 0.01334 -0.00118 0.00095 0.00504 0.00586 -0.00077 0.00038 -0.00284 -0.00084 -0.10611 -0.06039 0.00886 -0.01804 -0.04595 -0.05680 -0.00272 -0.00058 0.02025 -0.00717 0.15284 0.13521 0.01250 0.02941 -0.02552 -0.03116 0.00332 0.00330 0.00908 -0.00967 -0.06923 0.04228 -0.00359 0.00315 0.01536 0.01878 -0.00247 0.00470 -0.00776 -0.00034 -0.22883 -0.13779 0.01859 -0.03932 -0.10288 -0.12358 -0.00504 -0.01168 0.05029 -0.01747 0.33224 0.29948 0.02666 0.06300 -0.05718 -0.06785 0.00543 0.01406 0.01867 -0.03156 -0.14506 0.08143 -0.00803 0.00441 0.03437 0.04092 -0.00556 -0.00816 -0.02491 -0.01340 -0.15722 -0.09069 0.01303 -0.03154 -0.07586 -0.17706 -0.01122 0.02310 0.03832 -0.01195 0.22858 0.20662 0.02060 0.05230 -0.04207 -0.09708 -0.00186 -0.05323 0.01594 -0.01611 -0.09893 0.06940 -0.00548 0.00515 0.02515 0.05844 -0.03691 -0.02079 -0.01837 0.01000 0.00475 -0.00352 -0.00032 -0.00060 0.00221 0.02379 -0.00031 0.00017 -0.00558 0.00250 0.00361 0.00182 0.00016 -0.00049 -0.00321 -0.03895 0.00061 0.00340 0.00991 -0.00094 -0.00213 -0.00562 0.00051 0.00097 -0.00257 -0.01947 -0.00132 -0.00538 0.00360 -0.00516 0.00158 0.00004 0.00032 -0.00113 -0.00272 -0.00241 0.00010 0.00074 0.00216 -0.00198 0.00056 -0.00307 -0.00039 -0.00100 0.00019 -0.01471 -0.00062 -0.00214 0.00075 -0.00451 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 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 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 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 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 14 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 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 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|14 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10445 0.88462 0.18997 0.22757 0.21792 0.76252 0.46444 0.51593 0.49293 0.44893 0.27873 0.20313 0.17094 0.11553 0.03433 0.04546 0.05872 0.01671 0.01397 0.02380 0.01410 0.00883 0.26928 0.47759 0.03480 -0.01665 0.00547 0.00672 0.01326 1.10439 0.88482 0.20271 0.22429 0.20866 0.75103 0.50272 0.52417 0.50054 0.44704 0.33193 0.22840 0.14133 0.00554 0.03331 0.15427 0.03872 0.02093 0.01776 0.02191 0.00798 0.00960 1.09530 0.89606 0.27710 0.26036 0.26059 0.85619 0.63059 0.59998 0.59774 0.60802 0.47669 0.35606 0.33179 -0.22144 -0.03221 -0.02192 -0.05380 0.00812 0.00817 0.01154 0.00619 0.00606 1.09567 0.89559 0.22869 0.28227 0.25110 0.89213 0.52935 0.62148 0.57682 0.79495 0.38215 0.37507 0.30592 -0.05243 -0.02668 -0.00966 -0.06909 0.01028 0.00455 0.00802 0.00726 0.00793 1.13298 0.85450 0.10478 0.15406 0.16008 0.68312 0.27994 0.38707 0.40699 0.23425 0.14159 0.05189 0.03063 -0.00690 0.08346 0.06589 0.05499 0.04528 0.03163 0.05039 0.02936 0.02632 1.10433 0.88498 0.21697 0.18971 0.23201 0.73745 0.52214 0.47315 0.54694 0.48632 0.28498 0.18242 0.33952 0.12501 -0.00534 -0.01456 -0.00331 0.01199 0.00998 0.00518 0.01385 0.01880 0.27095 0.48124 0.04614 0.01012 0.00572 0.00385 0.01273 0.27124 0.47745 0.02768 -0.00652 0.01041 0.00333 0.00808 0.27120 0.47753 0.03173 -0.00459 0.00709 0.00920 0.00559 1.10448 0.88470 0.20173 0.20994 0.22254 0.76525 0.48233 0.47796 0.50529 0.41909 0.27165 0.13492 0.15648 -0.08547 0.01928 0.01522 0.05778 0.02075 0.01938 0.03195 0.02100 0.01532 0.27062 0.48952 0.02467 -0.05594 0.00692 0.00356 0.01425 0.77752 1.18743 0.89441 1.08853 0.99423 1.04707 -0.09379 -0.06351 -0.03868 -0.07590 1.54307 1.54615 1.54163 0.42690 0.42098 0.42945 0.37019 0.34169 0.38687 1.01067 0.88977 1.04348 0.48348 0.30453 0.48374 0.00243 0.00132 0.00509 0.00502 0.00487 0.77752 1.18743 0.89434 1.08867 0.99265 1.04820 -0.04545 -0.06968 -0.08176 -0.02629 1.54234 1.54159 1.54691 0.42828 0.42957 0.41955 0.37738 0.38667 0.33425 1.03592 1.04885 0.86361 0.52198 0.51900 0.25704 0.00935 0.00363 0.00421 0.00039 0.00040 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C H C N N B C H H H C H Cl Cl -0.293535 0.209543 -0.362075 0.042815 -0.111381 -0.002301 -0.362513 0.169251 0.208324 0.202238 0.048442 0.246399 0.041363 -0.036570 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 37 38 39 40 41 42 43 44 45 46 O O O O O V V V V V -0.408189 -0.393167 -0.374074 -0.373265 -0.332401 0.004836 0.035477 0.053912 0.057761 0.057893 2.274796 2.465351 1.655171 1.957138 1.323142 1.318407 0.145298 0.146764 0.511840 0.263502 1.207160526447D+03 -3.8423 6.4328 -0.8441 7.5404 -87.2985 -52.9272 -68.0918 12.9376 -3.5216 0.7563 -17.8593 16.5120 1.3473 12.9376 -3.5216 0.7563 -751.2633 -15.1160 -208.8727 -205.2466 13.0515 -84.2930 -238.1647 -8.5441 -64.6212 7.9756 -5356.3228 -1031.8474 -1219.4346 253.9875 -969.3735 213.8231 120.1214 -913.7358 118.0627 -1026.9346 -1131.8354 -386.6486 79.0708 -288.4801 81.9677 0 -1210.2832698 8.899E-9 1.923E-5 -13.2779611,12.2762469,1.0017142,9.6187725,-2.6182127,0.5622683 C01 [X(C4H5B1Cl2N2)] -1.5116907 2.530872 -0.332085 0.000038683 -0.000014814 0.000001986 0.000006916 0.000004442 -0.000001371 -0.000035523 0.000030860 0.000039513 -0.000005909 0.000004131 -0.000031198 0.000027220 -0.000020124 -0.000029232 0.000001588 -0.000013475 0.000002718 0.000005044 -0.000009649 0.000011904 0.000004286 0.000008424 0.000006950 0.000000545 0.000005223 0.000007279 0.000003996 0.000001592 0.000010776 -0.000032487 0.000010479 0.000023864 -0.000008205 0.000003073 0.000002189 -0.000016613 0.000022979 0.000002662 0.000010459 -0.000033140 -0.000048040 157.77320000000003 AuxInfo=1/0/N:7,1,11,3,6,13,14,5,4/E:(6,7)/CRV:2.3,3.3,4.3,8.2/rA:14nC3HC3NN2BCHHHC3HClCl/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s4s5;s11;s6;s6;/rC:2.6507,1.5872,1.0953;2.6644,2.1179,2.0344;3.2002,.3736,.7252;2.0217,2.08,.0004;2.897,.1335,-.6088;4.0099,-.5729,1.6013;1.2885,3.3314,-.093;.9509,3.4634,-1.1199;.4203,3.3114,.5667;1.9354,4.1664,.177;2.2019,1.1615,-.9994;1.7934,1.3166,-1.988;4.6445,-2.0952,.9903;4.3432,-.1627,3.295; Gaussian 16 GINC-IRENE4879 PENASFRA cl_nmeimidazole AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.77320000000003 AuxInfo=1/0/N:7,1,11,3,6,13,14,5,4/E:(6,7)/CRV:2.3,3.3,4.3,8.2/rA:14nC3HC3NN2BCHHHC3HClCl/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s4s5;s11;s6;s6;/rC:2.6507,1.5872,1.0953;2.6644,2.1179,2.0344;3.2002,.3736,.7252;2.0217,2.08,.0004;2.897,.1335,-.6088;4.0099,-.5729,1.6013;1.2885,3.3314,-.093;.9509,3.4634,-1.1199;.4203,3.3114,.5667;1.9354,4.1664,.177;2.2019,1.1615,-.9994;1.7934,1.3166,-1.988;4.6445,-2.0952,.9903;4.3432,-.1627,3.295; cl_nmeimidazole Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 3 3 4 4 5 6 6 7 7 7 11 2 3 4 5 6 7 11 11 13 14 8 9 10 12 1.0787 1.3827 1.3555 1.389 1.5229 1.4533 1.3696 1.3009 1.7588 1.7743 1.089 1.0906 1.0903 1.0808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 5 1 1 7 3 3 3 13 4 4 4 8 8 9 4 4 5 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 11 11 11 3 4 4 5 6 6 7 11 11 11 13 14 14 8 9 10 9 10 10 5 12 12 131.2815 122.0198 106.6987 108.7885 127.0761 124.1354 126.8043 106.544 126.6493 105.5677 122.001 120.3534 117.6457 108.7491 110.3013 110.1303 109.0162 108.9442 109.6683 112.401 121.4449 126.1541 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 11 11 11 1 1 7 7 3 3 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 5 6 5 6 7 11 7 11 11 11 13 14 13 14 8 9 10 8 9 10 5 12 5 12 4 12 179.9972 -0.0282 -0.0338 179.9409 -0.5161 -179.9873 179.5113 0.0401 0.0132 -179.9624 179.7858 -0.1779 -0.2432 179.7931 176.8826 -63.6153 57.5705 -3.7493 115.7528 -123.0614 -0.0342 179.9814 -179.5064 0.5092 0.0128 179.9964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00610 0.00716 0.01089 0.01608 0.02405 0.05153 0.05527 0.06082 0.06104 0.06630 0.10352 0.11743 0.12460 0.13362 0.13635 0.14725 0.16618 0.17904 0.18933 0.22674 0.23007 0.24596 0.26280 0.31097 0.34321 0.34460 0.34996 0.35677 0.37147 0.37680 0.38611 0.41408 0.44818 0.47369 0.60209 Angle between quadratic step and forces= 81.88 degrees. 1 2 3 0.00900295 0.00008090 0.00000001 0.00007793 0.00000058 0.00000058 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.03852 2.61283 2.56147 2.62478 2.87783 2.74641 2.58824 2.45841 3.32357 3.35289 2.05789 2.06087 2.06029 2.04241 2.29129 2.12965 1.86224 1.89872 2.21790 2.16657 2.21315 1.85954 2.21045 1.84250 2.12932 2.10056 2.05330 1.89803 1.92512 1.92214 1.90269 1.90144 1.91407 1.96177 2.11961 2.20180 3.14154 -0.00049 -0.00059 3.14056 -0.00901 -3.14137 3.13306 0.00070 0.00023 -3.14094 3.13785 -0.00310 -0.00424 3.13798 3.08718 -1.11030 1.00479 -0.06544 2.02027 -2.14783 -0.00060 3.14127 -3.13298 0.00889 0.00022 3.14153 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00004 -0.00005 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00003 -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 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00007 0.00006 0.00008 -0.00002 -0.00005 -0.00007 0.00003 -0.00008 -0.00020 0.00000 0.00011 -0.00009 -0.00000 0.00009 -0.00006 -0.00003 0.00003 0.00028 -0.00032 0.00006 0.00003 -0.00012 -0.00005 -0.00010 0.00021 -0.00011 0.00003 0.00056 -0.00058 0.00025 -0.00016 -0.00010 0.00002 -0.00005 0.00003 0.00023 -0.00004 0.00010 -0.00017 -0.00382 0.00001 -0.00370 0.00012 -0.00029 -0.00003 -0.00042 -0.00039 -0.00073 -0.00070 -0.02077 -0.02010 -0.02025 -0.02534 -0.02467 -0.02482 -0.00033 0.00042 0.00349 0.00423 0.00039 -0.00041 0.00001 -0.00007 0.00006 0.00008 -0.00002 -0.00005 -0.00007 0.00003 -0.00008 -0.00020 0.00000 0.00011 -0.00009 -0.00000 0.00009 -0.00006 -0.00003 0.00003 0.00028 -0.00032 0.00006 0.00002 -0.00012 -0.00005 -0.00010 0.00021 -0.00011 0.00003 0.00056 -0.00058 0.00025 -0.00016 -0.00010 0.00002 -0.00005 0.00003 0.00023 -0.00004 0.00010 -0.00017 -0.00382 0.00001 -0.00370 0.00012 -0.00029 -0.00003 -0.00042 -0.00039 -0.00073 -0.00070 -0.02077 -0.02010 -0.02025 -0.02534 -0.02467 -0.02482 -0.00033 0.00042 0.00349 0.00423 0.00039 -0.00041 2.03852 2.61276 2.56152 2.62486 2.87782 2.74636 2.58817 2.45844 3.32349 3.35269 2.05789 2.06098 2.06020 2.04241 2.29138 2.12958 1.86222 1.89875 2.21818 2.16625 2.21321 1.85957 2.21033 1.84245 2.12922 2.10077 2.05320 1.89806 1.92568 1.92155 1.90294 1.90128 1.91397 1.96179 2.11956 2.20184 -3.14141 -0.00054 -0.00049 3.14039 -0.01282 -3.14136 3.12936 0.00083 -0.00006 -3.14097 3.13743 -0.00350 -0.00498 3.13728 3.06642 -1.13040 0.98455 -0.09077 1.99560 -2.17264 -0.00093 -3.14150 -3.12949 0.01312 0.00061 3.14112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000014 0.035494 0.009003 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.233404e-07 0.000000 1.078736 0.000000 1.382650 2.245767 0.000000 1.355470 2.133428 2.196827 0.000000 2.253451 3.313381 1.388974 2.219547 0.000000 2.601873 3.039482 1.522884 3.681597 2.573396 0.000000 2.511937 2.809177 3.615587 1.453338 3.616619 5.051790 0.000000 3.364020 3.833539 4.243906 2.077378 3.890644 5.749338 1.088986 0.000000 2.868253 2.935020 4.047642 2.097938 4.197021 5.389222 1.090563 1.774584 0.000000 2.829658 2.859655 4.035499 2.095590 4.219773 5.365936 1.090259 1.773542 1.782796 0.000000 2.184146 3.214425 2.142798 1.369638 1.300936 3.611205 2.522792 2.622722 3.201407 3.237997 0.000000 3.211628 4.192821 3.198345 2.142083 2.125931 4.622333 2.811606 2.464210 3.520067 3.581702 1.080798 0.000000 4.188807 4.770813 2.872479 5.029034 3.252349 1.758758 6.471760 6.999541 6.874151 6.870770 4.531081 5.351498 0.000000 3.281075 3.099766 2.863223 4.612333 4.173646 1.774274 5.746169 6.644391 5.907781 5.853218 4.978019 6.049744 3.022769 0.000000 2.1806367 0.6803323 0.5202629 1 -1210.28326975 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111 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=1115503887. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.90D-14 2.22D-09 XBig12= 4.42D+01 2.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.90D-14 2.22D-09 XBig12= 5.62D+00 3.62D-01. 42 vectors produced by pass 2 Test12= 1.90D-14 2.22D-09 XBig12= 1.15D-01 4.34D-02. 42 vectors produced by pass 3 Test12= 1.90D-14 2.22D-09 XBig12= 1.59D-03 5.03D-03. 42 vectors produced by pass 4 Test12= 1.90D-14 2.22D-09 XBig12= 2.00D-05 5.30D-04. 42 vectors produced by pass 5 Test12= 1.90D-14 2.22D-09 XBig12= 1.78D-07 4.81D-05. 41 vectors produced by pass 6 Test12= 1.90D-14 2.22D-09 XBig12= 1.53D-09 5.73D-06. 20 vectors produced by pass 7 Test12= 1.90D-14 2.22D-09 XBig12= 1.13D-11 4.18D-07. 3 vectors produced by pass 8 Test12= 1.90D-14 2.22D-09 XBig12= 7.17D-14 2.83D-08. 1 vectors produced by pass 9 Test12= 1.90D-14 2.22D-09 XBig12= 4.01D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 317 with 45 vectors. Isotropic polarizability for W= 0.000000 109.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 37 38 39 40 41 42 43 44 45 46 O O O O O V V V V V -0.408189 -0.393167 -0.374074 -0.373265 -0.332401 0.004836 0.035477 0.053912 0.057761 0.057893 2.274796 2.465351 1.655168 1.957140 1.323142 1.318407 0.145298 0.146764 0.511856 0.263487 1.207160528561D+03 PT5548.500S Mon Jun 5 14:25:49 2023 -10.34413 -10.33831 -10.30286 -9.59112 -9.58720 -7.33768 -7.33382 -7.33231 -7.33086 -7.32856 -7.32670 -6.94645 -1.14860 -1.00919 -0.95773 -0.92140 -0.87396 -0.83054 -0.71910 -0.68906 -0.64748 -0.58576 -0.58461 -0.54801 -0.54120 -0.51523 -0.50757 -0.49788 -0.49040 -0.45717 -0.40913 -0.40819 -0.39317 -0.37407 -0.37326 -0.33240 0.00484 0.03548 0.05391 0.05776 0.05789 0.07589 0.07828 0.08702 0.09011 0.09136 0.10181 0.11429 0.12099 0.13256 0.14495 0.14615 0.14971 0.15576 0.15853 0.16454 0.16511 0.17558 0.17603 0.18407 0.18762 0.18918 0.19372 0.19710 0.20005 0.20748 0.21394 0.22018 0.22196 0.22661 0.24300 0.24518 0.24833 0.25118 0.26863 0.29552 0.29738 0.30351 0.30567 0.31569 0.31754 0.33133 0.33711 0.34287 0.35383 0.35548 0.37632 0.38859 0.39316 0.39796 0.45656 0.48304 0.48880 0.50469 0.51383 0.52426 0.53190 0.54166 0.55463 0.55723 0.58016 0.58950 0.59335 0.63206 0.63503 0.63908 0.64730 0.65254 0.66100 0.69680 0.69797 0.70496 0.71660 0.72141 0.74265 0.76624 0.79462 0.81429 0.82010 0.83371 0.85094 0.86642 0.91684 0.92110 0.95078 0.96300 0.96440 0.96999 0.98373 0.98845 0.99384 1.00584 1.02027 1.03389 1.04487 1.06247 1.07837 1.08085 1.09298 1.11374 1.14722 1.17960 1.19984 1.22312 1.23315 1.29901 1.31404 1.36975 1.38404 1.40006 1.44443 1.47427 1.49259 1.50758 1.52498 1.56556 1.61234 1.61700 1.64570 1.65043 1.68815 1.71958 1.74456 1.75815 1.77924 1.79128 1.81108 1.86164 1.90522 1.91111 1.97413 1.99231 2.05007 2.08275 2.10758 2.17028 2.19022 2.19165 2.24564 2.31318 2.33307 2.37062 2.37378 2.40718 2.40974 2.46988 2.49178 2.50112 2.50923 2.53809 2.54756 2.57835 2.59417 2.60256 2.66507 2.67386 2.67967 2.70052 2.73454 2.74851 2.78705 2.81827 2.88242 2.89493 2.91699 2.99150 3.02820 3.05239 3.07512 3.07679 3.21035 3.23511 3.47854 3.62335 3.68868 3.73730 3.81884 3.84320 3.87594 3.97378 4.02629 4.04123 4.13091 4.60635 4.86639 5.07462 5.36548 9.86484 10.00416 14.54201 23.90163 24.04583 24.07375 24.22579 25.96749 26.06826 26.08846 26.25157 26.46604 26.62779 35.62548 35.81740 215.94223 216.10125 37 38 39 40 41 42 43 44 45 46 O|O|O|O|O|V|V|V|V|V -0.40819 -0.39317 -0.37407 -0.37326 -0.33240 0.00484 0.03548 0.05391 0.05776 0.05789 -0.00357 0.00817 -0.00256 -0.01406 -0.00004 0.00000 -0.00889 -0.00561 -0.00209 -0.00410 -0.00583 0.01330 -0.00415 -0.02278 -0.00007 0.00001 -0.01480 -0.00883 -0.00355 -0.00701 0.00988 -0.01459 0.06948 0.01636 0.11822 -0.10870 -0.00158 0.00445 -0.02632 0.01291 -0.02358 0.02357 0.02393 -0.06850 0.06534 -0.06031 0.00949 0.00942 -0.01361 0.00791 -0.01003 -0.00461 -0.02403 -0.01418 -0.03873 0.03578 0.01122 0.02677 0.01251 0.00182 0.01553 -0.03913 0.01291 0.07051 0.00024 -0.00016 0.05458 0.01919 0.01443 0.02838 0.01338 -0.02148 0.11185 0.01978 0.19074 -0.17179 0.00104 0.01217 -0.03492 0.01500 -0.03201 0.03569 0.04129 -0.09896 0.10532 -0.09506 0.00697 0.00474 -0.01716 0.01174 -0.01372 -0.00510 -0.03911 -0.02282 -0.06241 0.05636 0.01582 0.04030 0.01411 -0.00026 0.01152 -0.05424 0.02934 0.15948 -0.00138 0.00416 0.02699 0.14416 0.05486 0.16016 0.01705 -0.00689 0.09401 0.03594 0.18865 -0.26691 -0.00562 -0.06419 -0.11390 0.07755 -0.02904 0.01455 0.02517 -0.12048 0.10447 -0.14765 0.05530 0.16721 -0.10117 -0.06106 0.00212 0.00400 -0.03303 -0.02627 -0.06100 0.08604 0.07283 0.08007 0.02697 -0.10990 -0.10902 0.53208 0.01270 0.13379 -0.01246 -0.02209 0.64731 -1.96563 -2.64025 -0.14654 -0.01505 0.07780 0.02909 0.03805 0.03461 -0.20856 -0.20189 -0.36466 -0.72725 -0.31801 0.00722 -0.18006 0.00582 -0.06888 0.02043 -0.11229 0.83671 2.34645 1.12736 0.78352 -0.03340 -0.06838 -0.00355 0.01677 -0.01075 0.07133 0.76329 2.75392 0.58063 0.03384 0.00227 0.00081 0.00706 -0.00095 0.00060 0.00119 -0.00021 -0.00002 0.00368 -0.00557 -0.00369 0.00290 -0.00863 0.00316 -0.00335 -0.00293 0.00108 0.00230 -0.00813 0.00579 0.00921 -0.00427 -0.01186 -0.00252 0.00393 0.00050 -0.00133 -0.00237 -0.00741 -0.00136 -0.00233 0.00128 -0.01747 0.00624 0.01474 0.00522 -0.00040 -0.00019 -0.00377 -0.00019 0.00151 -0.00081 0.00695 0.00100 -0.00963 -0.00414 -0.00155 -0.00221 -0.00364 -0.00402 -0.00490 -0.00064 -0.00497 -0.02720 0.00003 -0.00004 0.00552 0.00460 -0.00122 -0.00220 -0.01358 -0.00219 -0.00843 -0.04611 -0.00006 0.00004 0.02599 0.02318 0.00569 0.00961 0.02130 0.01378 -0.00258 -0.01295 -0.00006 -0.00044 -0.27211 -0.49707 -0.04143 0.04898 0.05285 0.08823 -0.00216 -0.00944 0.00132 -0.00018 -1.50854 -4.19949 -0.70519 -0.72341 0.00128 -0.00067 0.00569 0.00069 0.01003 -0.01391 0.00046 0.00133 -0.00754 0.00222 0.00031 0.00130 0.00264 -0.00205 0.00555 -0.00774 -0.00465 -0.00551 -0.00474 0.00045 0.00442 0.00015 -0.00127 0.00293 -0.00327 0.00455 -0.00622 -0.00581 -0.00038 -0.00619 0.01594 -0.00665 0.00301 0.01654 0.00002 -0.00001 -0.00130 -0.00065 -0.00285 -0.00660 0.02528 -0.01069 0.00489 0.02690 0.00004 -0.00001 -0.00245 -0.00090 -0.00479 -0.01108 -0.05365 0.01537 -0.06167 -0.00028 0.12390 0.03498 0.00346 0.00508 0.02596 -0.00516 0.05877 -0.03060 -0.02304 0.05861 0.06841 0.01942 -0.00715 -0.00495 0.01058 -0.01037 -0.06552 -0.00529 0.02942 0.05156 -0.04041 -0.01150 -0.00130 0.00836 -0.00431 0.01172 -0.06060 0.02855 -0.01406 -0.07742 -0.00013 0.00004 0.01659 -0.00312 0.01641 0.03766 -0.07320 0.01951 -0.09834 0.00427 0.20073 0.06119 0.00237 0.01023 0.05053 -0.00994 0.07818 -0.04511 -0.03825 0.08778 0.11082 0.03392 -0.00498 -0.01378 0.02173 -0.01817 -0.09291 -0.01740 0.04796 0.08640 -0.06548 -0.02007 -0.00042 0.01005 -0.00584 0.02625 -0.14434 0.06330 -0.03269 -0.17680 0.00078 -0.00166 0.00469 0.15975 0.01256 0.02058 -0.07240 0.01642 -0.08657 0.05327 0.18201 0.06996 0.03016 -0.00321 0.06569 0.05169 0.07862 -0.03709 -0.05826 -0.02614 0.10131 0.03787 -0.03668 0.07239 -0.02227 -0.13913 -0.08963 -0.01334 0.03951 0.04578 -0.05977 -0.02236 0.02937 0.11452 -0.01999 0.00490 -0.11914 -0.50782 -0.02580 -0.23168 0.01319 0.03000 3.86824 1.26424 5.79856 6.57758 -0.07844 0.11786 -0.04472 0.03493 0.01697 0.09973 -0.54817 0.39996 -0.45215 -1.01541 0.09059 -0.24121 -0.03482 -0.05647 0.01645 0.07166 0.08193 0.34858 1.24897 0.33127 -0.08774 -0.04510 0.01196 -0.02445 -0.00903 -0.04020 -1.49272 1.91466 -0.94728 -1.88600 0.00281 0.00023 -0.01290 -0.01121 -0.00548 -0.00799 0.00001 0.00284 0.00944 -0.00101 0.00153 0.00237 0.01439 -0.02320 0.01063 0.00816 0.00009 0.00292 -0.01356 0.00792 0.00180 -0.00418 0.01222 0.02316 0.00164 0.01532 0.00136 0.00036 -0.00593 0.00499 -0.00145 0.00121 -0.00457 -0.00969 -0.00933 0.03019 -0.00148 -0.00131 -0.00084 -0.00171 -0.00180 -0.00065 0.00899 -0.00114 0.00956 -0.01363 -0.00176 -0.00239 -0.00664 0.00014 0.00574 -0.00029 -0.00256 -0.01292 0.00006 -0.00008 0.00078 -0.00145 -0.00200 -0.00443 0.00935 -0.00043 -0.00415 -0.02101 0.00010 -0.00012 0.00146 -0.00241 -0.00336 -0.00746 -0.01097 0.00526 0.14304 -0.01789 -0.05080 0.05886 0.00490 -0.00241 0.06075 -0.03408 0.02013 0.00053 0.07167 -0.05492 -0.02837 0.03295 -0.00780 -0.00092 0.04038 -0.00507 0.00105 0.01806 -0.05435 -0.03495 0.01668 -0.01944 0.00133 -0.00367 -0.02072 0.00962 -0.02915 0.00083 0.01268 0.06477 -0.00026 0.00030 -0.00640 0.00775 0.01257 0.02890 -0.01773 0.00710 0.22166 -0.02575 -0.07864 0.09080 0.00604 -0.00466 0.09407 -0.05015 0.03211 0.00117 0.11068 -0.08541 -0.04390 0.05079 -0.01063 -0.00183 0.06103 -0.01082 0.00093 0.02540 -0.08313 -0.04895 0.02574 -0.02977 -0.00007 -0.00916 -0.03162 0.01558 -0.03889 0.00208 0.02377 0.11758 -0.00067 0.00124 0.00776 0.01503 0.01202 0.00580 -0.00510 0.01018 0.22675 -0.04286 -0.08488 0.12142 0.05588 -0.00449 0.12678 -0.13213 0.01274 -0.00002 0.11880 -0.07133 -0.04735 0.06824 -0.08257 -0.00479 0.12566 0.07377 0.00669 0.03255 -0.09000 -0.07048 0.02896 -0.04287 0.03013 -0.00996 -0.04996 0.01731 -0.00141 -0.03121 0.03661 0.16607 -0.00134 0.00903 -1.40532 -0.04169 0.85384 1.36234 0.00971 -0.00004 0.04420 -0.00199 -0.03197 0.08992 0.57612 -0.19233 0.12217 -0.47110 -0.00751 0.01767 0.01863 -0.02939 -0.01501 0.04694 -1.08675 -0.10948 0.35751 0.60814 0.01965 0.03011 -0.01895 -0.02178 0.01201 -0.03721 -0.05113 -0.75597 -0.06690 0.05635 -0.00074 0.00102 -0.00409 -0.00036 -0.00977 0.00770 0.00301 -0.00002 -0.00094 0.00385 0.00099 0.00007 0.00560 -0.00057 0.01614 -0.01175 0.00234 -0.00238 0.00550 -0.00092 -0.00153 0.00070 0.00415 -0.00433 0.00831 -0.00847 0.00086 0.00446 -0.00046 -0.00036 -0.00041 0.00008 0.00616 0.00094 0.00167 -0.00791 -0.00134 -0.00138 -0.00636 0.00446 -0.00170 0.00046 -0.00067 0.00176 0.00561 -0.00026 -0.00245 0.00016 0.00678 -0.00104 0.00107 0.00500 -0.00795 -0.04315 -0.00002 0.00006 -0.00105 -0.00138 -0.00255 -0.00612 0.00181 0.00804 -0.01289 -0.07002 -0.00003 0.00010 -0.00150 -0.00235 -0.00414 -0.00996 0.00978 -0.00621 -0.13144 0.08499 -0.04060 -0.06002 0.00360 -0.00281 0.06211 -0.02549 0.01091 0.02569 -0.11159 -0.16634 -0.02255 -0.03310 -0.00539 0.00470 0.03175 -0.02064 0.04762 0.02387 0.02364 -0.13373 0.01312 0.01956 0.00268 0.00457 -0.02156 0.00444 -0.00618 -0.02066 0.03649 0.19786 0.00013 -0.00038 0.00005 0.00841 0.01215 0.03011 0.01399 -0.00869 -0.20405 0.12537 -0.06213 -0.08950 0.00419 -0.00700 0.09669 -0.03958 0.01760 0.03769 -0.16947 -0.24143 -0.03450 -0.04937 -0.00513 0.01127 0.04937 -0.03239 0.07139 0.03626 0.03798 -0.19835 0.02007 0.02916 0.00502 0.00462 -0.03405 0.00716 0.00724 -0.05459 0.06200 0.34100 -0.00040 0.00036 0.08901 0.00179 0.03057 0.06845 0.00484 -0.00854 -0.18475 0.09914 -0.05776 -0.11704 0.00827 0.01345 0.12443 -0.04565 0.02178 0.02873 -0.14594 -0.18418 -0.03242 -0.06416 -0.00661 -0.01624 0.06167 -0.04085 0.05076 0.02185 0.03655 -0.16389 0.01862 0.03865 0.01739 0.02913 -0.03297 0.01975 0.08968 -0.04828 0.03095 0.18704 0.00008 -0.00283 -0.69799 0.06653 -0.44119 -0.75865 -0.02398 -0.00572 -0.00647 0.01530 -0.01002 -0.08916 -0.11674 -0.01710 0.14005 -0.28861 0.02524 0.01843 -0.00804 -0.00905 -0.00485 -0.05205 0.04975 0.03246 0.10770 0.04755 -0.03075 0.01278 0.00670 0.02328 0.00272 0.02861 -0.28032 -0.02194 -0.31758 -0.38418 0.00423 0.00134 0.00511 -0.00087 -0.00651 -0.00036 0.00177 -0.00174 -0.00386 0.00438 -0.00242 0.00040 -0.01003 0.00342 0.00862 -0.00008 0.00184 -0.00106 0.00850 -0.00097 0.00861 0.00128 -0.00282 -0.01102 0.00933 0.00158 -0.00093 0.00058 0.00454 -0.00422 -0.00167 -0.00061 0.01291 0.00749 0.01388 0.00436 0.00001 -0.00116 0.00495 -0.00130 0.00206 -0.00046 -0.00873 0.01142 -0.00429 -0.00250 -0.00089 -0.00118 0.00032 -0.00049 0.00864 -0.00427 0.00210 0.01115 -0.00002 -0.00000 0.00149 0.00343 0.00277 0.00574 0.01313 -0.00663 0.00327 0.01738 -0.00003 0.00000 0.00209 0.00480 0.00373 0.00763 0.03869 -0.00901 -0.00498 0.01968 0.03472 0.16670 -0.00252 -0.00699 -0.02870 0.00159 -0.04769 0.00230 -0.00880 -0.02104 0.01914 0.09158 0.00142 0.00659 -0.00840 0.01803 0.03789 -0.02353 0.00629 0.01808 -0.01150 -0.05493 -0.00590 -0.01116 0.00403 -0.01175 -0.03171 0.01961 -0.01049 -0.05617 0.00011 -0.00014 0.00052 0.01141 0.00810 0.02025 0.05491 -0.01348 -0.00871 0.02936 0.05422 0.28105 0.00005 0.00084 -0.03980 0.01978 -0.06876 0.00109 -0.01333 -0.02891 0.02989 0.15445 -0.00146 0.00217 -0.02226 0.00707 0.05203 -0.03906 0.01039 0.03023 -0.01799 -0.09262 -0.00233 0.00614 0.01310 -0.00617 0.05221 -0.00794 -0.01810 -0.09590 0.00035 0.00074 -0.12604 -0.33981 -0.22413 -0.53521 -0.03064 0.00350 0.01019 0.02245 0.03789 0.45396 -0.00788 -0.03380 -0.14362 -0.01858 0.03558 0.02499 0.00041 -0.01659 0.02083 0.24924 -0.01746 -0.05344 0.00356 0.17361 -0.03318 0.05228 0.00649 0.04481 -0.01291 -0.14960 -0.05915 -0.20386 0.03231 0.03779 0.12263 -0.08793 0.00340 0.02121 -0.00016 0.00477 -0.81795 -1.41515 -1.28967 -3.22286 -0.10035 0.01918 0.01701 -0.02513 -0.01780 0.07598 0.01035 -0.08896 -0.70653 0.01285 0.11488 0.02710 0.01960 0.04184 -0.00999 0.04247 0.06767 -0.11557 -0.00370 0.78858 -0.11233 0.10307 -0.00520 0.00954 0.00585 -0.02779 0.12792 -0.53063 0.28548 0.30485 0.00687 -0.03044 -0.00580 -0.01255 0.00664 -0.00037 0.00451 0.00346 0.00585 0.00358 -0.02317 -0.00657 0.00273 -0.00675 -0.00754 0.00034 0.00212 -0.00021 -0.00433 0.00535 0.04852 -0.00968 0.00639 0.00213 -0.01178 0.00053 0.00366 0.00829 0.00026 0.01027 -0.01185 -0.00933 0.00908 -0.00907 -0.02167 0.00096 -0.00244 -0.00492 -0.00542 -0.00729 0.01063 -0.01748 -0.00584 -0.00749 0.00909 -0.00044 -0.00270 -0.00366 -0.00562 -0.00880 -0.00170 0.00055 0.00042 0.00218 -0.00002 0.00010 -0.02166 0.00161 0.00475 0.01021 -0.00278 0.00088 0.00069 0.00359 -0.00003 0.00016 -0.03483 0.00259 0.00769 0.01653 0.00933 -0.00267 -0.04920 0.00082 0.00997 0.00652 -0.01210 0.00578 0.02755 -0.01426 -0.01311 0.00134 -0.02232 0.02788 0.00543 0.00409 0.02086 0.00530 0.01587 -0.00844 0.00633 -0.00611 0.01801 0.01115 -0.00377 -0.00129 -0.00160 0.02906 -0.01310 -0.00293 0.00893 -0.00280 -0.00201 -0.01148 0.00005 -0.00050 0.08981 -0.00604 -0.02045 -0.04285 0.01546 -0.00406 -0.07062 -0.00147 0.01413 0.01235 -0.02380 0.01206 0.06792 -0.03063 -0.02197 0.00247 -0.03092 0.04417 0.00765 0.00764 0.04097 0.00741 0.03659 -0.02319 0.01028 -0.00866 0.02556 0.01538 -0.00534 -0.00301 -0.00056 0.05442 -0.02587 0.00123 0.02037 -0.00100 -0.00734 -0.02680 0.00064 -0.00159 0.61746 -0.03280 -0.14802 -0.34255 0.01307 -0.00220 -0.06724 -0.00030 0.00833 0.04498 0.05857 0.00256 -0.08285 -0.06230 -0.02035 -0.00208 -0.02932 0.04212 0.00458 0.02710 -0.10020 0.02092 0.03042 0.14703 0.00378 -0.00982 0.02492 0.01925 -0.00588 -0.00643 -0.01755 0.04386 -0.00975 -0.04445 0.00574 0.01504 0.00204 0.06858 0.00529 -0.00797 6.76763 -0.46580 -2.62133 -5.28183 -0.01209 0.00163 0.00972 0.01556 -0.00528 0.13715 0.10631 0.05837 0.38826 -0.61611 0.01645 0.00310 0.00143 -0.02635 -0.00345 0.08105 -0.19840 0.13113 0.65361 0.35487 -0.01769 0.01171 0.00045 0.01172 -0.00037 -0.02045 -0.10816 0.48493 -0.49904 -0.11348 -0.00171 0.00117 0.00104 -0.00206 -0.00175 0.00249 -0.00117 -0.00034 -0.00099 -0.00068 -0.00031 0.00130 -0.00823 -0.00278 0.00473 -0.00660 0.00072 0.00110 -0.00288 0.00094 0.00008 -0.00142 0.00359 0.00411 0.00008 0.00039 0.00052 -0.00179 0.00359 -0.00077 -0.00101 0.00049 0.01785 -0.00332 -0.00649 0.01044 -0.00247 -0.00005 0.01162 -0.00640 -0.00153 -0.00017 -0.01125 0.00555 0.00515 -0.00804 -0.00382 -0.00064 -0.00769 0.00169 -0.00761 0.00719 -0.00629 -0.01389 0.00113 -0.00066 -0.00008 -0.00866 -0.00097 0.00011 -0.01136 0.01152 -0.01033 -0.02204 0.00114 -0.00053 0.00546 0.00241 -0.00353 -0.00390 -0.01237 0.00871 -0.00525 -0.01611 -0.00144 0.00460 -0.40330 -0.01536 0.02513 0.09573 -0.03201 0.01007 0.00364 0.01768 -0.00162 0.01197 -1.79538 1.42669 -0.01201 0.94942 0.00029 0.00017 -0.00368 -0.00033 0.00027 0.00094 0.00103 -0.00295 0.00101 -0.00154 -0.00087 -0.00018 -0.00153 0.00221 0.00028 0.00027 0.00163 0.00231 0.00137 0.00098 -0.00074 0.00037 0.00070 -0.00037 0.00000 -0.00027 0.00817 -0.00628 0.00005 -0.00081 -0.00143 -0.00250 0.05743 0.00255 -0.01601 0.01422 0.00047 0.00298 0.00347 -0.00247 -0.00271 -0.00444 0.09514 0.00473 -0.03007 0.04073 0.00093 0.00365 0.01757 -0.02155 0.00434 -0.00231 0.05700 -0.00640 -0.03105 0.11375 -0.27744 0.00730 0.08347 0.25822 -0.00705 -0.00918 0.02991 -0.00028 -0.00529 0.23485 -1.64640 -0.53830 2.70100 0.38367 0.00051 -0.00048 0.00216 0.00035 -0.00046 -0.00071 0.00605 0.00246 -0.00723 -0.00129 -0.00061 0.00018 -0.00051 0.00150 0.00079 -0.00019 0.00320 -0.00015 0.00233 0.00023 0.00049 -0.00016 -0.00353 0.00040 0.00016 0.00174 -0.00572 -0.00123 0.00564 -0.00037 -0.00106 -0.00299 -0.04884 0.02426 0.01487 -0.01364 0.00054 0.00408 -0.00338 0.00005 -0.00208 -0.00519 -0.08001 0.04056 0.02886 -0.04015 -0.00019 0.00437 -0.03092 0.00054 0.00324 -0.00211 -0.04895 0.01606 0.02860 -0.11618 -0.29029 0.01438 0.20019 0.18252 -0.01017 -0.01005 -0.02612 0.01073 0.00454 -0.24365 -1.69346 -0.58664 -1.22125 2.14672 0.00044 0.00002 0.00108 -0.00184 0.00057 -0.00142 -0.00735 -0.00160 -0.00161 0.00249 -0.00065 0.00050 0.00246 -0.00053 -0.00081 -0.00068 -0.00429 -0.00270 -0.00389 0.00677 0.00049 -0.00026 0.00286 -0.00034 -0.00022 -0.00114 -0.00211 -0.00033 -0.00281 0.00182 0.00316 -0.00317 0.00407 0.02195 0.00002 -0.00005 -0.00869 0.00575 -0.00216 -0.00495 0.00494 -0.00520 0.00665 0.03585 0.00003 -0.00008 -0.01434 0.00871 -0.00352 -0.00802 -0.01200 0.00310 -0.04419 -0.02137 -0.11938 0.01971 -0.00728 0.01084 -0.07471 0.02583 0.00963 -0.00702 -0.01248 0.05389 -0.06590 0.01091 0.00567 0.00085 -0.03980 0.01816 -0.02076 -0.00215 0.01193 -0.00492 0.03905 -0.00654 -0.01342 0.02905 0.01553 -0.02838 -0.01713 0.01509 -0.01993 -0.10781 -0.00019 0.00033 0.04876 -0.00769 0.01146 0.02519 -0.01644 0.00587 -0.07091 -0.03519 -0.19438 0.03118 -0.01094 0.01023 -0.11888 0.04238 0.01236 -0.01187 -0.02023 0.08462 -0.10722 0.01708 0.00790 0.00862 -0.06176 0.03203 -0.02983 -0.00173 0.01807 -0.01376 0.06361 -0.01038 -0.02039 0.03716 0.02839 -0.03709 -0.03344 0.03884 -0.03443 -0.18784 0.00186 -0.00284 0.06361 -0.30020 0.06831 0.18109 -0.02731 -0.00019 -0.06875 -0.00385 -0.17826 0.04745 -0.04468 0.09670 -0.20985 0.11049 0.03399 0.00253 -0.03731 0.00919 -0.09813 0.02481 0.04364 -0.08276 -0.13133 0.04694 -0.02694 0.00377 0.01366 -0.04805 0.05889 -0.01700 -0.06916 0.13812 0.07383 0.00119 -0.22312 0.09922 -0.01542 -0.09881 -0.00467 -0.00292 -1.38051 0.51547 -0.27492 -0.28231 -0.05747 0.00648 -0.01227 0.00786 -0.01638 0.01970 -0.77424 1.81081 -1.16063 -1.11145 0.06546 -0.00154 -0.01360 -0.04525 -0.00858 0.02046 0.44984 -0.84290 0.26984 1.11132 -0.06504 0.01767 -0.00812 -0.06221 0.00382 -0.01877 -1.62214 4.13445 -0.86263 -2.49717 0.00529 0.00263 -0.00454 -0.01307 0.00382 -0.00047 0.00010 0.00106 -0.00891 -0.00309 0.00658 0.00381 0.00372 -0.02420 -0.00629 0.00379 -0.00023 0.00110 0.00705 -0.00696 -0.00752 -0.00481 -0.00121 0.03102 -0.00321 -0.00534 0.00199 -0.00198 0.00855 0.00002 0.00367 0.00216 -0.03005 -0.00685 -0.00064 -0.01914 -0.00158 0.00092 0.00655 -0.00807 0.00050 0.00010 0.01910 -0.00259 -0.00226 0.01247 -0.00145 0.00052 -0.00305 -0.00402 0.02347 0.00736 -0.00515 -0.02854 -0.00006 -0.00004 0.00584 -0.00262 -0.00110 -0.00188 0.03817 0.01133 -0.00871 -0.04996 -0.00015 0.00017 0.01970 -0.02770 0.02176 0.05156 0.00485 0.00998 -0.01070 -0.05498 0.00039 -0.00367 -0.29601 0.71545 -0.21072 -0.45295 -0.01312 -0.00225 -0.00670 -0.03011 -0.00047 -0.00909 -1.71148 5.13462 -1.40183 -3.51429 0.00030 0.00018 -0.00308 -0.00017 -0.01006 0.00286 0.00308 -0.00325 -0.01177 0.00851 -0.00023 -0.00047 -0.00112 0.00331 -0.00553 0.00153 -0.00225 0.00296 -0.00715 0.00320 0.00053 -0.00022 0.00154 0.00273 0.00327 -0.00088 0.00579 -0.00609 0.00796 0.00647 0.00050 0.00029 -0.00004 -0.00021 0.00000 0.00000 0.00080 0.00156 0.00175 0.00394 0.00143 0.00086 -0.00011 -0.00059 0.00000 0.00000 0.00229 0.00445 0.00502 0.01127 -0.00287 -0.00194 0.00019 0.00103 -0.00001 -0.00001 -0.00460 -0.00890 -0.01014 -0.02279 -0.00585 -0.00265 0.00057 0.00310 -0.00001 -0.00002 -0.00989 -0.01950 -0.02154 -0.04823 0.01429 0.00431 -0.00119 -0.00637 0.00002 0.00002 0.02074 0.04235 0.04416 0.09832 -0.00457 0.01289 0.00012 -0.00018 -0.00008 0.00010 0.00789 -0.00268 0.03434 0.08568 0.09142 0.02512 0.00496 0.02609 0.00131 0.00091 0.16493 0.35174 0.85390 1.68874 0.01815 -0.01627 -0.00915 0.00566 0.01027 -0.06082 0.02314 -0.02521 0.11943 -0.17852 -0.00799 -0.00526 -0.00737 -0.00924 0.00617 -0.03266 -0.00509 0.11147 0.25340 0.23182 0.04094 -0.05813 0.00217 -0.00596 -0.00358 0.02035 0.06172 0.12245 0.01413 0.18634 0.06186 -0.06457 -0.03251 0.00106 0.03333 0.05179 0.00006 -0.00010 -0.00863 0.00461 -0.06995 0.01302 -0.01987 -0.01022 0.01820 0.02841 -0.00125 -0.00469 -0.00671 -0.00174 0.06797 -0.17446 0.00346 -0.03862 -0.01093 -0.01708 -0.00213 -0.00850 0.00066 -0.00577 -0.02325 0.02444 0.01230 -0.00043 -0.01257 -0.01966 0.00000 0.00009 0.00339 -0.00189 0.02625 -0.00495 0.00752 0.00388 -0.00686 -0.01079 0.00048 0.00180 0.00270 0.00085 -0.02560 0.06600 -0.00132 0.01454 0.00412 0.00649 0.00090 0.00343 -0.00022 0.00235 -0.07187 0.07379 0.03722 -0.00099 -0.03888 -0.06288 -0.00032 -0.00041 0.00957 -0.00474 0.08152 -0.01443 0.02274 0.01183 -0.02122 -0.03450 0.00158 0.00590 0.00722 0.00109 -0.07861 0.20009 -0.00379 0.04505 0.01276 0.02074 0.00197 0.00899 -0.00099 0.00604 -0.14973 0.16529 0.08323 -0.00233 -0.08379 -0.13751 0.00093 0.00309 0.02830 -0.01775 0.16636 -0.03674 0.05035 0.02349 -0.04579 -0.07543 0.00343 0.01216 0.02388 0.01155 -0.16907 0.44092 -0.00946 0.09554 0.02748 0.04535 0.00908 0.03095 -0.00060 0.02155 -0.10067 0.10489 0.05174 -0.00823 -0.06794 -0.19082 -0.00121 -0.00114 -0.00959 -0.03049 0.11000 -0.01434 0.03424 0.02672 -0.03704 -0.10482 0.00259 0.00701 0.03613 0.06972 -0.11703 0.29466 -0.00612 0.05995 0.02228 0.06288 0.00239 0.00830 0.01060 0.03125 -0.00503 0.00190 -0.00021 0.00338 0.00016 -0.00798 -0.00018 -0.00028 0.00364 0.00043 -0.00288 -0.00243 0.00143 0.00060 0.00033 0.01955 0.00135 0.00161 -0.00413 0.00641 0.00261 0.00575 0.00104 0.00132 -0.00119 -0.00521 -0.00137 -0.00293 -0.00230 -0.00318 -0.00341 -0.00084 0.00041 0.00025 -0.00356 -0.03832 -0.00056 0.00066 0.00535 -0.00252 -0.00349 0.00202 0.00050 0.00093 0.00216 0.02985 -0.00184 -0.00069 -0.00660 -0.00037 0.00017 -0.00077 -0.00003 -0.00018 -0.00000 -0.00000 0.00150 0.00316 0.00168 0.00355 0.00049 -0.00224 -0.00010 -0.00054 -0.00001 -0.00001 0.00430 0.00909 0.00482 0.01015 -0.00096 0.00469 0.00022 0.00117 0.00002 0.00002 -0.00870 -0.01863 -0.00969 -0.02038 -0.00200 0.00839 0.00034 0.00182 0.00005 0.00002 -0.01830 -0.03776 -0.02081 -0.04404 0.00550 -0.01673 -0.00065 -0.00351 -0.00011 -0.00003 0.03742 0.07281 0.04326 0.09235 -0.00499 -0.01681 -0.00088 -0.00428 0.00001 -0.00020 0.02695 0.11027 0.02413 0.04333 0.11218 -0.09562 -0.00423 -0.02424 0.00136 0.00136 0.75332 0.50182 0.66282 1.28807 0.03245 0.02272 -0.00448 0.01329 0.00931 -0.05893 -0.11885 -0.00131 0.07196 -0.17916 -0.06060 -0.04524 -0.00756 -0.02021 0.00526 -0.03274 0.06445 -0.01066 0.05502 -0.09674 -0.00235 -0.00647 0.00255 0.00166 -0.00359 0.01948 -0.24509 0.00256 -0.27079 -0.45679 0.09214 0.05319 -0.00762 0.01555 0.03980 0.04669 0.00207 0.00156 -0.01701 0.00595 -0.13290 -0.11812 -0.01075 -0.02523 0.02211 0.02562 -0.00245 -0.00338 -0.00720 0.00893 0.05984 -0.03563 0.00313 -0.00248 -0.01330 -0.01544 0.00197 -0.00189 0.00709 0.00156 -0.03475 -0.02018 0.00286 -0.00586 -0.01509 -0.01773 -0.00077 -0.00076 0.00654 -0.00229 0.05016 0.04472 0.00405 0.00952 -0.00838 -0.00973 0.00088 0.00138 0.00270 -0.00357 -0.02251 0.01334 -0.00118 0.00095 0.00504 0.00586 -0.00077 0.00038 -0.00284 -0.00084 -0.10611 -0.06039 0.00886 -0.01804 -0.04595 -0.05680 -0.00272 -0.00058 0.02025 -0.00717 0.15284 0.13521 0.01250 0.02941 -0.02552 -0.03116 0.00332 0.00330 0.00908 -0.00967 -0.06923 0.04228 -0.00359 0.00315 0.01536 0.01878 -0.00247 0.00470 -0.00776 -0.00034 -0.22883 -0.13779 0.01859 -0.03932 -0.10288 -0.12358 -0.00504 -0.01168 0.05029 -0.01747 0.33224 0.29948 0.02666 0.06300 -0.05718 -0.06785 0.00543 0.01406 0.01867 -0.03156 -0.14506 0.08143 -0.00803 0.00441 0.03437 0.04092 -0.00556 -0.00816 -0.02491 -0.01341 -0.15722 -0.09069 0.01303 -0.03154 -0.07586 -0.17706 -0.01122 0.02310 0.03832 -0.01195 0.22858 0.20662 0.02060 0.05230 -0.04207 -0.09708 -0.00186 -0.05323 0.01594 -0.01611 -0.09893 0.06940 -0.00548 0.00515 0.02515 0.05844 -0.03691 -0.02079 -0.01837 0.01000 0.00475 -0.00352 -0.00032 -0.00060 0.00221 0.02379 -0.00031 0.00017 -0.00558 0.00250 0.00361 0.00182 0.00016 -0.00049 -0.00321 -0.03895 0.00061 0.00340 0.00991 -0.00094 -0.00213 -0.00562 0.00051 0.00097 -0.00257 -0.01947 -0.00132 -0.00538 0.00360 -0.00516 0.00158 0.00004 0.00032 -0.00113 -0.00272 -0.00241 0.00010 0.00074 0.00216 -0.00198 0.00056 -0.00307 -0.00039 -0.00100 0.00019 -0.01471 -0.00062 -0.00214 0.00075 -0.00451 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 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 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 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 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 14 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 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 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|14 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10445 0.88462 0.18997 0.22757 0.21792 0.76252 0.46444 0.51593 0.49293 0.44893 0.27873 0.20313 0.17094 0.11553 0.03433 0.04546 0.05872 0.01671 0.01397 0.02380 0.01410 0.00883 0.26928 0.47759 0.03480 -0.01665 0.00547 0.00672 0.01326 1.10439 0.88482 0.20271 0.22429 0.20866 0.75103 0.50272 0.52417 0.50054 0.44705 0.33193 0.22840 0.14133 0.00554 0.03331 0.15427 0.03872 0.02093 0.01776 0.02191 0.00798 0.00960 1.09530 0.89606 0.27710 0.26036 0.26059 0.85619 0.63059 0.59998 0.59774 0.60802 0.47669 0.35606 0.33179 -0.22144 -0.03221 -0.02192 -0.05380 0.00812 0.00817 0.01154 0.00619 0.00606 1.09567 0.89559 0.22869 0.28227 0.25110 0.89213 0.52935 0.62148 0.57682 0.79495 0.38215 0.37507 0.30592 -0.05243 -0.02668 -0.00966 -0.06909 0.01028 0.00455 0.00802 0.00726 0.00793 1.13298 0.85450 0.10478 0.15406 0.16008 0.68312 0.27994 0.38707 0.40699 0.23425 0.14159 0.05189 0.03063 -0.00690 0.08346 0.06589 0.05499 0.04528 0.03163 0.05039 0.02936 0.02632 1.10433 0.88498 0.21697 0.18971 0.23201 0.73745 0.52214 0.47315 0.54694 0.48632 0.28498 0.18242 0.33952 0.12501 -0.00534 -0.01456 -0.00331 0.01199 0.00998 0.00518 0.01385 0.01880 0.27095 0.48124 0.04614 0.01012 0.00572 0.00385 0.01273 0.27124 0.47745 0.02768 -0.00652 0.01041 0.00333 0.00808 0.27120 0.47753 0.03173 -0.00459 0.00709 0.00920 0.00559 1.10448 0.88470 0.20173 0.20994 0.22254 0.76525 0.48233 0.47796 0.50529 0.41909 0.27165 0.13492 0.15648 -0.08547 0.01928 0.01522 0.05778 0.02075 0.01938 0.03195 0.02100 0.01532 0.27062 0.48952 0.02467 -0.05594 0.00692 0.00356 0.01425 0.77752 1.18743 0.89441 1.08853 0.99423 1.04707 -0.09379 -0.06351 -0.03868 -0.07590 1.54307 1.54615 1.54163 0.42690 0.42098 0.42945 0.37019 0.34169 0.38687 1.01067 0.88977 1.04348 0.48348 0.30453 0.48374 0.00243 0.00132 0.00509 0.00502 0.00487 0.77752 1.18743 0.89434 1.08867 0.99265 1.04820 -0.04545 -0.06968 -0.08176 -0.02629 1.54234 1.54159 1.54691 0.42828 0.42957 0.41955 0.37738 0.38667 0.33425 1.03592 1.04885 0.86361 0.52198 0.51900 0.25704 0.00935 0.00363 0.00421 0.00039 0.00040 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C H C N N B C H H H C H Cl Cl -0.293535 0.209544 -0.362075 0.042815 -0.111381 -0.002300 -0.362513 0.169251 0.208324 0.202238 0.048442 0.246399 0.041363 -0.036570 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 11 13 14 C C N N B C C Cl Cl -0.083992 -0.362075 0.042815 -0.111381 -0.002300 0.217300 0.294840 0.041363 -0.036570 -0.00000 90.002 -32.602 124.099 17.236 -1.770 115.690 85.243 -21.996 113.017 10.174 5.958 110.695 -8.8689 -3.6921 0.0014 0.0017 0.0021 13.8074 47.8528 69.8585 110.0509 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.5903 69.7271 110.0445 120.6494 219.5320 247.5266 290.4400 401.2576 419.7039 509.0112 637.6928 692.1144 711.3683 839.4660 854.9122 876.5557 926.0774 1037.2350 1074.5665 1094.2119 1153.1821 1201.8063 1261.0600 1341.0086 1389.4308 1458.1203 1471.8823 1491.5264 1508.6835 1547.3469 1596.2048 3071.0043 3152.4875 3171.2388 3254.3825 3277.7436 1.6703 2.0301 7.9463 4.1970 14.3801 4.0814 5.2638 18.9375 3.8739 9.1971 2.8063 4.6730 4.4464 1.4952 9.8835 1.4315 11.3679 3.6920 3.3449 1.6410 1.3199 1.7154 1.5037 5.9309 4.2340 2.3600 1.9491 1.0368 1.3183 3.0726 4.2364 1.0331 1.1066 1.1049 1.0983 1.1002 0.0022 0.0058 0.0567 0.0360 0.4083 0.1473 0.2616 1.7965 0.4021 1.4040 0.6724 1.3189 1.3257 0.6208 4.2560 0.6481 5.7442 2.3403 2.2756 1.1576 1.0341 1.4598 1.4089 6.2840 4.8159 2.9563 2.4879 1.3589 1.7679 4.3344 6.3596 5.7405 6.4796 6.5470 6.8537 6.9645 1.7250 2.9690 1.6162 0.5286 1.5106 0.0814 0.6313 0.9781 1.5201 9.6013 33.1821 3.7864 0.2802 2.0232 235.9748 30.2542 483.1988 22.1083 10.7656 11.0405 0.5038 237.3892 43.3616 62.1995 70.8577 4.8562 32.1244 14.5244 70.3630 24.2159 244.2021 41.4991 9.8707 6.7024 1.1843 1.1237 -0.01 -0.01 0.00 -0.06 -0.03 0.02 0.03 0.02 -0.01 0.01 0.01 -0.00 0.08 0.04 -0.03 0.01 0.00 -0.00 -0.10 -0.06 0.03 0.33 0.20 -0.08 -0.39 -0.34 -0.35 -0.31 -0.06 0.55 0.07 0.04 -0.02 0.10 0.06 -0.03 -0.07 -0.04 0.02 0.04 0.02 -0.01 -0.08 -0.04 0.02 -0.18 -0.10 0.06 0.04 0.02 -0.01 -0.05 -0.03 0.01 0.14 0.08 -0.04 0.01 0.01 -0.00 -0.07 -0.04 0.02 -0.53 -0.30 0.14 0.22 0.13 0.41 0.05 0.03 -0.48 0.09 0.05 -0.03 0.14 0.07 -0.05 -0.07 -0.04 0.02 0.04 0.02 -0.01 0.06 -0.13 -0.01 0.13 -0.23 0.04 0.01 -0.11 -0.16 0.02 0.00 0.08 -0.07 0.03 -0.17 0.00 -0.08 -0.12 0.08 0.05 0.31 -0.02 0.20 0.36 0.14 0.00 0.40 0.14 -0.02 0.36 -0.06 0.10 -0.02 -0.11 0.22 0.01 0.12 -0.13 0.15 -0.14 0.17 -0.15 0.27 0.15 -0.09 0.40 0.22 -0.13 0.23 0.13 -0.08 0.05 0.03 -0.02 0.01 0.00 -0.00 0.10 0.06 -0.03 -0.17 -0.09 0.06 -0.38 -0.20 0.11 -0.04 -0.21 0.22 -0.26 0.03 -0.10 -0.10 -0.06 0.03 -0.30 -0.17 0.10 -0.04 -0.02 0.01 -0.08 -0.04 0.03 -0.11 0.14 -0.09 -0.10 0.13 -0.09 -0.10 0.12 -0.10 -0.13 0.18 -0.09 -0.13 0.18 -0.12 -0.05 0.04 -0.10 -0.15 0.18 -0.16 -0.12 0.11 -0.18 -0.17 0.20 -0.19 -0.17 0.20 -0.19 -0.14 0.19 -0.09 -0.14 0.19 -0.09 0.16 -0.08 0.34 0.15 -0.32 -0.06 0.05 0.03 -0.02 0.07 0.04 -0.02 -0.19 -0.10 0.06 0.26 0.15 -0.09 -0.13 -0.07 0.04 -0.14 -0.07 0.04 -0.14 -0.08 0.05 -0.45 -0.22 0.13 0.03 -0.37 0.26 -0.37 0.15 -0.13 0.14 0.08 -0.05 0.25 0.13 -0.08 0.03 0.01 -0.01 0.02 0.01 -0.01 -0.01 -0.08 -0.17 -0.01 -0.08 -0.17 -0.01 -0.05 -0.13 -0.01 -0.07 -0.14 -0.01 -0.07 -0.16 -0.04 0.10 0.05 0.08 0.01 0.25 -0.07 0.34 0.34 0.19 -0.10 0.39 0.20 -0.14 0.40 -0.02 -0.06 -0.16 -0.02 -0.06 -0.17 -0.07 0.15 0.04 0.07 -0.06 0.11 -0.04 -0.02 -0.15 -0.00 -0.07 -0.12 -0.01 -0.06 -0.14 -0.10 0.13 -0.09 -0.14 0.12 -0.22 0.11 -0.12 0.12 -0.12 0.18 -0.07 -0.12 0.17 -0.07 -0.12 0.17 -0.07 -0.12 0.18 -0.08 -0.14 0.17 -0.13 -0.16 0.23 -0.12 0.11 -0.32 -0.21 0.07 0.16 0.48 0.12 -0.17 0.08 0.24 -0.34 0.17 0.02 -0.13 -0.14 0.06 -0.01 0.18 -0.07 0.03 -0.17 -0.01 0.02 -0.00 0.00 -0.09 -0.14 0.14 -0.41 -0.23 -0.10 0.02 -0.28 -0.12 0.05 -0.30 -0.05 0.13 0.07 -0.14 0.32 0.13 -0.05 0.10 0.02 0.02 -0.01 0.04 -0.19 -0.10 0.06 -0.33 -0.18 0.11 -0.08 -0.04 0.03 0.13 0.07 -0.04 -0.19 -0.10 0.06 0.66 0.37 -0.22 0.01 0.00 -0.00 -0.06 -0.03 0.02 0.04 -0.12 0.03 -0.09 0.08 -0.01 0.07 0.04 -0.02 0.17 0.09 -0.06 -0.06 -0.03 0.02 -0.06 -0.03 0.02 -0.15 -0.08 0.05 -0.53 -0.29 0.17 0.09 0.06 -0.03 0.20 0.11 -0.07 0.07 0.04 -0.02 -0.06 -0.03 0.02 0.03 0.01 -0.01 -0.03 -0.01 0.01 0.06 -0.16 0.02 -0.10 0.11 -0.00 -0.16 -0.09 0.05 -0.54 -0.29 0.17 0.00 0.00 -0.00 0.01 0.00 -0.00 0.05 -0.14 -0.05 0.15 -0.33 0.06 0.09 -0.15 -0.01 -0.05 0.11 0.01 0.08 -0.16 0.01 0.06 -0.08 0.08 -0.21 0.36 -0.02 -0.19 0.31 -0.04 -0.22 0.35 -0.03 -0.21 0.37 -0.03 0.08 -0.10 0.07 0.13 -0.21 0.03 -0.02 0.04 0.01 -0.01 -0.00 -0.03 -0.05 -0.02 0.02 -0.59 -0.31 0.19 0.33 0.19 -0.11 -0.04 -0.03 0.01 -0.26 -0.14 0.08 -0.11 -0.05 0.03 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.02 -0.02 0.01 0.13 0.08 -0.05 0.40 0.23 -0.13 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.13 -0.07 0.04 0.67 0.37 -0.22 0.05 0.03 -0.02 0.00 0.00 -0.00 -0.03 -0.02 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.03 0.00 -0.02 0.02 0.00 0.10 0.06 -0.03 -0.48 -0.26 0.16 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 -0.14 -0.14 -0.19 0.14 -0.30 0.17 -0.18 0.20 -0.04 -0.02 -0.15 -0.12 0.30 0.13 0.33 -0.36 0.40 0.03 -0.08 -0.03 -0.02 0.04 0.00 0.06 -0.09 0.01 0.06 -0.11 0.01 -0.15 0.19 -0.12 -0.08 0.08 -0.18 -0.04 0.08 0.02 -0.03 -0.01 -0.09 -0.09 -0.05 0.03 0.45 0.25 -0.14 0.05 0.03 -0.02 0.04 0.02 -0.01 0.02 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.03 -0.01 0.01 0.02 -0.05 0.01 -0.03 0.03 -0.00 -0.12 -0.07 0.04 0.69 0.38 -0.23 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.05 -0.08 -0.00 -0.01 0.02 -0.01 0.00 0.02 0.04 -0.00 -0.07 -0.13 -0.08 0.57 0.73 0.02 -0.02 0.01 0.05 -0.10 -0.01 -0.02 0.01 -0.03 -0.01 0.02 -0.03 -0.00 0.02 0.03 -0.07 0.18 0.08 0.05 -0.12 -0.06 -0.02 -0.04 -0.13 0.06 -0.19 -0.13 0.36 -0.61 0.08 -0.00 -0.03 -0.05 -0.01 0.00 -0.03 -0.02 0.19 0.27 -0.13 0.18 -0.09 0.00 -0.00 0.01 0.04 -0.08 -0.02 -0.03 0.01 -0.04 -0.02 0.03 -0.04 -0.01 0.00 -0.03 0.18 -0.43 -0.17 0.01 -0.03 -0.01 0.01 -0.00 0.01 -0.06 -0.01 -0.21 -0.10 0.04 -0.25 0.00 -0.06 -0.08 -0.05 0.06 -0.05 0.04 -0.05 0.05 -0.01 0.00 -0.03 0.02 -0.08 -0.08 -0.16 0.31 0.03 0.24 -0.23 0.19 0.19 -0.31 0.21 0.04 0.12 0.33 -0.04 0.31 0.42 -0.00 0.00 0.00 0.00 0.00 0.01 0.06 -0.02 0.16 0.19 -0.20 0.26 -0.01 0.02 0.00 0.01 -0.05 -0.06 -0.01 0.02 -0.01 -0.00 0.02 0.01 -0.05 0.01 -0.13 -0.33 0.62 0.05 0.24 -0.14 0.24 0.15 -0.27 0.27 -0.02 0.02 -0.02 -0.04 0.04 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.03 -0.00 0.00 0.00 0.00 0.00 0.06 0.04 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.12 -0.07 0.04 0.31 0.12 -0.08 -0.15 0.65 0.02 0.44 -0.44 -0.14 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.04 -0.05 0.05 -0.52 0.71 -0.37 0.05 -0.11 -0.03 0.07 -0.10 0.02 -0.01 0.04 0.03 -0.06 0.09 -0.04 -0.05 0.07 -0.02 -0.06 0.12 -0.01 -0.02 0.06 0.02 -0.01 0.02 0.01 -0.01 0.02 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.05 -0.06 0.09 -0.17 -0.01 0.01 0.05 0.12 0.03 -0.08 -0.03 0.03 -0.03 0.03 -0.03 0.03 -0.04 -0.02 0.04 0.01 0.01 -0.01 -0.01 -0.07 0.05 -0.05 -0.04 0.08 -0.07 -0.02 -0.00 -0.05 -0.39 0.84 0.22 0.00 -0.00 0.00 0.00 0.00 0.00 0.05 -0.16 -0.11 -0.06 -0.02 -0.20 0.11 0.07 0.47 -0.02 0.05 0.01 -0.12 0.04 -0.29 -0.09 0.09 -0.13 0.00 -0.02 -0.04 -0.05 0.08 -0.00 0.09 -0.04 0.08 0.02 -0.08 0.10 0.04 -0.00 0.11 0.31 -0.62 -0.09 0.00 -0.01 0.00 0.00 0.00 0.00 -0.10 0.09 -0.16 -0.02 -0.02 -0.10 0.07 -0.11 0.03 0.04 0.13 0.33 0.00 0.02 0.04 -0.01 0.02 -0.01 -0.01 -0.06 -0.14 -0.11 0.24 -0.05 0.38 0.06 0.39 -0.05 -0.22 0.47 0.01 -0.13 -0.20 -0.14 0.18 -0.12 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 0.04 -0.08 0.08 -0.15 0.00 -0.06 0.09 -0.03 0.10 -0.15 0.05 -0.05 0.07 -0.03 0.04 -0.05 0.04 -0.10 0.17 -0.02 0.23 -0.49 -0.21 0.13 -0.42 0.24 0.38 -0.28 0.17 0.04 -0.03 0.06 0.08 -0.13 0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.00 -0.07 0.02 -0.07 -0.06 -0.07 0.09 -0.05 0.08 -0.12 0.04 -0.06 0.09 -0.03 0.04 -0.05 0.04 0.03 -0.05 -0.01 -0.23 0.46 0.14 -0.09 0.53 -0.12 -0.44 0.33 -0.03 0.07 -0.08 0.07 0.06 -0.05 0.11 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.02 0.01 0.59 0.35 -0.15 0.26 -0.22 0.36 -0.17 0.24 -0.42 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 -0.06 0.01 -0.06 0.06 -0.07 -0.04 0.07 -0.01 -0.00 -0.01 -0.03 0.04 -0.06 0.02 0.01 -0.01 0.01 -0.01 -0.01 -0.04 0.19 -0.34 -0.13 0.28 0.43 0.37 -0.36 0.10 0.50 -0.04 0.07 -0.01 0.02 -0.06 -0.06 0.00 -0.00 0.00 -0.00 0.00 0.00 0.05 -0.13 -0.08 -0.15 0.11 -0.26 -0.11 0.20 -0.01 0.05 -0.00 0.15 0.09 -0.14 0.04 0.04 -0.05 0.02 -0.00 0.00 -0.01 -0.22 0.40 0.11 -0.17 -0.30 -0.24 0.25 -0.10 -0.33 -0.11 0.15 -0.07 0.08 -0.28 -0.23 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.15 0.23 -0.07 0.30 -0.38 0.28 0.12 -0.17 0.08 0.11 -0.19 0.01 0.06 -0.10 0.00 -0.04 0.05 -0.04 -0.01 0.01 0.01 -0.06 0.15 0.05 -0.06 0.24 -0.06 -0.19 0.16 -0.03 -0.14 0.26 0.01 0.16 -0.42 -0.22 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.04 0.01 0.15 -0.06 0.46 0.50 0.02 -0.39 -0.36 -0.45 -0.15 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 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 0.03 -0.04 0.00 -0.08 0.56 0.02 -0.44 0.41 0.53 0.18 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.02 -0.09 0.27 -0.10 0.82 -0.23 -0.01 0.16 0.24 0.30 0.09 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.04 0.06 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 0.01 -0.08 0.37 -0.14 0.91 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.08 0.01 0.49 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 0.01 -0.03 0.01 -0.07 0.00 -0.00 0.00 -0.00 0.00 0.00 6 1 6 7 7 5 6 1 1 1 6 1 17 17 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 1 6 7 7 5 6 1 1 1 6 1 17 17 12.00000 1.00783 12.00000 14.00307 14.00307 11.00931 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 34.96885 34.96885 161.99228 827.62120 2652.73484 3468.90209 -0.54044 -0.01321 0.84128 0.70966 0.52999 0.46421 -0.452 0.8479 -0.27705 asymmetric 1 0.10465 0.03265 0.02497 2.18064 0.68033 0.52026 254366.7 68.47 100.32 158.33 173.59 315.86 356.14 417.88 577.32 603.86 732.35 917.50 995.80 1023.50 1207.80 1230.03 1261.17 1332.42 1492.35 1546.06 1574.33 1659.17 1729.13 1814.38 1929.41 1999.08 2097.91 2117.71 2145.97 2170.66 2226.29 2296.58 4418.49 4535.73 4562.71 4682.33 4715.94 0.096883 0.105815 0.106759 0.060796 -1210.186387 -1210.177455 -1210.176510 -1210.222474 66.400 30.142 96.738 0.000 0.000 0.000 0.889 2.981 41.156 0.889 2.981 30.411 64.623 24.181 25.172 1 0.595 1.978 4.915 2 0.598 1.969 4.161 3 0.606 1.941 3.268 4 0.609 1.932 3.090 5 0.647 1.811 1.963 6 0.661 1.767 1.748 7 0.686 1.692 1.471 8 0.767 1.467 0.958 9 0.782 1.427 0.893 10 0.864 1.230 0.636 0.108611e-27 -27.964126 -64.389780 0.397186e+17 16.598994 38.220597 0.135667e-41 -41.867526 -96.403541 1 0.434479e+01 0.637969 1.468977 2 0.295797e+01 0.470993 1.084502 3 0.186115e+01 0.269782 0.621196 4 0.169356e+01 0.228799 0.526830 5 0.901200e+00 -0.045179 -0.104028 6 0.789407e+00 -0.102699 -0.236473 7 0.658267e+00 -0.181598 -0.418144 8 0.443784e+00 -0.352828 -0.812416 9 0.418459e+00 -0.378347 -0.871176 10 0.320295e+00 -0.494450 -1.138512 0.496129e+03 2.695595 6.206836 1 0.487347e+01 0.687838 1.583805 2 0.349993e+01 0.544059 1.252742 3 0.242714e+01 0.385096 0.886715 4 0.226582e+01 0.355226 0.817938 5 0.153061e+01 0.184865 0.425668 6 0.143443e+01 0.156680 0.360769 7 0.132663e+01 0.122750 0.282641 8 0.116854e+01 0.067643 0.155754 9 0.115200e+01 0.061454 0.141502 10 0.109379e+01 0.038935 0.089651 0.100000e+01 0.000000 0.000000 0.810392e+08 7.908695 18.210444 0.987880e+06 5.994704 13.803317 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8423 6.4328 -0.8441 7.5404 -87.2985 -52.9272 -68.0918 12.9376 -3.5216 0.7563 -17.8593 16.5120 1.3473 12.9376 -3.5216 0.7563 -751.2634 -15.1160 -208.8727 -205.2466 13.0516 -84.2930 -238.1647 -8.5440 -64.6212 7.9756 -5356.3232 -1031.8474 -1219.4349 253.9877 -969.3737 213.8232 120.1215 -913.7360 118.0627 -1026.9348 -1131.8357 -386.6486 79.0708 -288.4801 81.9677 0 -1210.2832698 4.562E-9 1.922E-5 0.0968832 0.1058152 -1210.1774545 -1210.1765103 -1210.2224739 -13.2779579,12.2762455,1.0017125,9.6187733,-2.6182189,0.5622692 C01 [X(C4H5B1Cl2N2)] -1.5116906 2.5308715 -0.3320856 0.2492652 -0.4141907 0.2019357 -0.3967842 0.5025041 -0.28503 0.2427256 -0.3582927 0.0875775 0.1652592 0.0297582 -0.0038047 0.023559 0.1020358 -0.0644081 -0.0158361 -0.0418376 0.0660777 -0.5486848 0.5689579 -0.2627899 0.5494596 -0.9302522 0.3526698 -0.2952123 0.4154415 -0.3502242 -0.4335471 0.4468812 -0.1004535 0.3182047 -0.713245 0.0151021 -0.3536663 0.4662885 -0.4458195 -0.3225977 0.0219575 0.0360085 0.0923838 -0.5104432 -0.0427768 0.147064 -0.2483947 -0.281867 0.9499352 -0.906478 0.4302163 -0.8605869 2.0000196 0.2104243 0.5099254 0.0693951 1.9607783 0.3823026 -0.2238352 -0.0002883 -0.2381451 0.6336503 -0.056724 0.0048366 -0.0597218 0.1690942 0.0759707 0.0485377 -0.0204322 0.0245398 0.0477593 -0.0431995 -0.0723599 0.0496219 -0.0662758 -0.0456804 0.0849586 0.0597415 0.0166529 -0.01514 0.0528916 0.1101414 -0.0161665 0.0314163 -0.0143499 -0.0726361 -0.0399862 0.0277518 -0.0924139 -0.0049036 -0.0274889 -0.0495206 0.0907863 0.0329872 -0.0922931 -0.1092612 -0.0419419 0.2895247 0.3317134 -0.0163657 0.1685669 0.2534783 0.1183164 0.0522239 -0.0637857 0.0567068 0.0873714 0.0401176 -0.0601623 0.0281594 0.0315289 -0.3467948 0.4017664 0.0796604 0.4304015 -1.0922277 -0.2590524 0.1278804 -0.3463792 -0.3414361 -0.2623819 0.0543917 -0.2067606 -0.0022019 -0.3091433 -0.2468243 -0.3014819 -0.0771603 -1.2051149 90.0023396|-32.601949|124.0989145|17.2364093|-1.7702434|115.6896643 0.000038753 -0.000014893 0.000002060 0.000006909 0.000004467 -0.000001351 -0.000035473 0.000030773 0.000039506 -0.000005968 0.000004247 -0.000031191 0.000027189 -0.000020063 -0.000029183 0.000001547 -0.000013432 0.000002675 0.000005024 -0.000009612 0.000011904 0.000004282 0.000008423 0.000006933 0.000000533 0.000005215 0.000007290 0.000004011 0.000001601 0.000010780 -0.000032424 0.000010332 0.000023785 -0.000008222 0.000003091 0.000002174 -0.000016618 0.000022995 0.000002668 0.000010457 -0.000033143 -0.000048050 157.77320000000003 AuxInfo=1/0/N:7,1,11,3,6,13,14,5,4/E:(6,7)/CRV:2.3,3.3,4.3,8.2/rA:14nC3HC3NN2BCHHHC3HClCl/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s4s5;s11;s6;s6;/rC:2.6507,1.5872,1.0953;2.6644,2.1179,2.0344;3.2002,.3736,.7252;2.0217,2.08,.0004;2.897,.1335,-.6088;4.0099,-.5729,1.6013;1.2885,3.3314,-.093;.9509,3.4634,-1.1199;.4203,3.3114,.5667;1.9354,4.1664,.177;2.2019,1.1615,-.9994;1.7934,1.3166,-1.988;4.6445,-2.0952,.9903;4.3432,-.1627,3.295;