Gaussian 16 GINC-IRENE3528 ZOUBRITL MeQCNBF2 TS1 ES64L-G16RevC.01 5-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # opt=(calcfc,ts,maxstep=10,nofreeze,noeigentest) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,chelpg) optcyc=300 scfcyc=300 152.8774064 0 1 AuxInfo=1/0/N:1,15,2,3,7,13,14,16,6,5,4/E:(6,7)/CRV:2.2,3.3,4.3,5.4,8.1,10.2/rA:16nCC3C3NN2NB4HHHHHFFC2N1/rB:;s2;s1s2;s4;s3s5;s3;s6;s7;s1;s1;s1;s7;s7;s2;s15;/rC:1.6069,-.0754,-.0647;-.2594,-1.6165,.6881;-1.6251,-1.546,.5967;.2215,-.4878,.1006;-.7678,.2719,-.3466;-1.849,-.3769,-.0404;-3.0504,-2.2287,.9097;-3.1568,-.5211,-.0129;-3.8405,-1.1665,.3079;2.1392,-.8143,-.6626;1.5972,.8838,-.5757;2.0774,.0241,.9129;-3.3703,-3.3531,.1974;-3.4471,-2.2644,2.2195;.6704,-2.6823,1.2974;1.3706,-3.4851,1.7564; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQCNBF2_TS1.log nprocshared=64 mem=30GB chk=MeQCNBF2_TS1.chk # opt=(calcfc,ts,maxstep=10,nofreeze,noeigentest) freq wb97xd/genecp s 1/5=1,6=300,8=10,10=4,11=1,18=20,26=3,29=2000,38=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=2,72=13,74=-58,140=1/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/15=8,20=3,28=1,96=20/1,2 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=300,8=10,10=4,11=1,18=20,26=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 1/5=1,6=300,8=10,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 MeQCNBF2 TS1 Add virtual bond connecting atoms H9 and H8 Dist= 1.88D+00. Add virtual bond connecting atoms H8 and N6 Dist= 2.49D+00. Add virtual bond connecting atoms H9 and B7 Dist= 2.75D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 8 15 4 10 11 12 3 4 15 6 7 5 6 8 9 13 14 9 16 1.4549 1.0894 1.0868 1.0895 1.3706 1.3603 1.54 1.3501 1.6111 1.3251 1.2976 1.316 1.4543 1.3689 1.369 0.9935 1.16 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 4 4 4 10 10 11 3 3 4 2 2 6 1 1 2 4 3 3 5 3 3 3 9 9 13 6 7 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 9 10 11 12 11 12 12 4 15 15 6 7 7 2 5 5 6 5 8 8 9 13 14 13 14 14 9 8 109.5951 107.1623 109.5807 110.1787 110.0846 110.1894 106.3084 131.5704 122.1213 103.963 147.8651 108.1718 128.3834 120.6688 110.9478 104.8226 113.9583 93.4493 152.5924 95.207 116.981 116.9548 104.9289 104.9215 114.1263 139.6239 103.548 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 2 2 15 15 16 16 12 12 -1 -2 180.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 10 10 11 11 12 12 4 4 15 15 3 3 15 15 2 2 7 7 2 2 2 6 6 6 1 2 4 4 3 5 3 13 14 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 7 7 7 8 4 4 4 4 4 4 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 6 6 8 8 9 9 9 9 2 5 2 5 2 5 6 7 6 7 1 5 1 5 5 8 5 8 9 13 14 9 13 14 6 6 3 8 9 9 8 8 8 7 60.7091 -119.3657 -179.7425 0.1828 -60.1893 119.7359 0.0129 -179.875 179.9956 0.1077 179.9139 -0.0172 -0.0708 179.998 -0.005 -179.9546 179.9323 -0.0173 179.909 -70.4164 70.2503 0.0235 109.6981 -109.6352 -179.9233 0.014 -0.0054 179.8854 0.0039 -179.8961 -0.0194 -119.7411 119.6723 0.0134 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05178 0.00036 0.00239 0.00367 0.00867 0.00979 0.01617 0.02377 0.04528 0.05073 0.05080 0.05244 0.05854 0.05975 0.06014 0.06850 0.07682 0.09304 0.11355 0.12875 0.13070 0.13567 0.14055 0.15555 0.18260 0.19988 0.20918 0.22977 0.26144 0.30952 0.32677 0.34794 0.35085 0.35885 0.37078 0.38083 0.39179 0.42874 0.46903 0.50544 0.58272 1.20621 3.809209892e-13 0.00000000e+00 Linear search 1 2 0.00018239 0.00000004 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.75505 2.05833 2.05346 2.05853 2.59982 2.58640 2.67666 2.54519 3.06010 2.47971 2.45949 2.47070 2.72824 2.58233 2.58240 1.89241 2.17398 1.90773 1.87288 1.90825 1.92535 1.92362 1.92520 1.84516 2.30853 2.12950 1.81853 2.58429 1.88037 2.23187 2.11123 1.94009 1.83672 1.98428 1.63974 2.65917 1.66189 2.03130 2.03108 1.83775 1.83770 2.00268 2.42913 1.81365 3.12165 3.14869 1.05349 -2.08877 3.14150 -0.00076 -1.05357 2.08735 0.00009 -3.14011 -3.14112 0.00186 3.14074 -0.00024 -0.00118 3.14102 0.00009 -3.14078 3.14091 0.00004 3.14019 -1.22420 1.22152 0.00002 1.91881 -1.91866 -3.14074 0.00029 -0.00023 3.13979 -0.00017 -3.14033 -0.00009 -2.08025 2.07983 0.00019 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00044 0.00053 0.00044 0.00053 0.00044 0.00053 0.00000 -0.00002 -0.00002 -0.00004 0.00008 -0.00000 0.00009 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00007 0.00000 -0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00044 0.00053 0.00044 0.00053 0.00044 0.00053 0.00000 -0.00002 -0.00002 -0.00004 0.00008 -0.00000 0.00009 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00007 0.00000 -0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 2.75505 2.05833 2.05346 2.05853 2.59982 2.58640 2.67666 2.54519 3.06010 2.47971 2.45949 2.47070 2.72824 2.58233 2.58240 1.89241 2.17398 1.90773 1.87288 1.90824 1.92536 1.92362 1.92520 1.84516 2.30854 2.12948 1.81853 2.58429 1.88037 2.23185 2.11124 1.94009 1.83672 1.98428 1.63973 2.65917 1.66189 2.03130 2.03109 1.83775 1.83770 2.00268 2.42913 1.81365 3.12163 3.14871 1.05393 -2.08824 -3.14124 -0.00023 -1.05313 2.08789 0.00009 -3.14013 -3.14114 0.00182 3.14082 -0.00024 -0.00109 3.14103 0.00009 -3.14079 3.14092 0.00005 3.14022 -1.22418 1.22154 0.00001 1.91881 -1.91866 -3.14081 0.00029 -0.00023 3.13981 -0.00018 -3.14035 -0.00009 -2.08024 2.07983 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000918 0.000182 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.078600e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 8 15 4 10 11 12 3 4 15 6 7 5 6 8 9 13 14 9 16 1.4579 1.0892 1.0866 1.0893 1.3758 1.3687 1.4164 1.3469 1.6193 1.3122 1.3015 1.3074 1.4437 1.3665 1.3665 1.0014 1.1504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 4 4 4 10 10 11 3 3 4 2 2 6 1 1 2 4 3 3 5 3 3 3 9 9 13 6 7 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 9 10 11 12 11 12 12 4 15 15 6 7 7 2 5 5 6 5 8 8 9 13 14 13 14 14 9 8 109.3047 107.3082 109.3346 110.3145 110.2155 110.3056 105.72 132.2688 122.0112 104.1941 148.0688 107.737 127.8767 120.9643 111.159 105.2361 113.6907 93.9499 152.3593 95.2195 116.3851 116.3725 105.2956 105.2926 114.7448 139.1791 103.9145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 2 15 16 12 -1 178.8571 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 10 10 11 11 12 12 4 4 15 15 3 3 15 15 2 2 7 7 2 2 2 6 6 6 1 2 4 4 3 5 3 13 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 7 7 7 4 4 4 4 4 4 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 6 6 8 8 9 9 9 2 5 2 5 2 5 6 7 6 7 1 5 1 5 5 8 5 8 9 13 14 9 13 14 6 6 3 8 9 9 8 8 8 60.3605 -119.6777 -180.0053 -0.0436 -60.3652 119.5966 0.0052 -179.915 -179.9731 0.1066 179.9511 -0.0138 -0.0678 179.9673 0.0049 -179.9533 179.9606 0.0024 179.9199 -70.1413 69.9879 0.001 109.9399 -109.931 -179.9512 0.0164 -0.0133 179.897 -0.0099 -179.9275 -0.0051 -119.1895 119.1652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 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 7 No pseudopotential on this center. 7 5 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 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 9 No pseudopotential on this center. 14 9 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 7 No pseudopotential on this center. 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.8774064 AuxInfo=1/0/N:1,15,2,3,7,13,14,16,6,5,4/E:(6,7)/CRV:2.2,3.3,4.3,5.4,8.1,10.2/rA:16nCC3C3NN2NB4HHHHHFFC2N1/rB:;s2;s1s2;s4;s3s5;s3;s6;s7;s1;s1;s1;s7;s7;s2;s15;/rC:1.6069,-.0754,-.0647;-.2594,-1.6165,.6881;-1.6251,-1.546,.5967;.2215,-.4878,.1006;-.7678,.2719,-.3466;-1.849,-.3769,-.0404;-3.0504,-2.2287,.9097;-3.1568,-.5211,-.0129;-3.8405,-1.1665,.3079;2.1392,-.8143,-.6626;1.5972,.8838,-.5757;2.0774,.0241,.9129;-3.3703,-3.3531,.1974;-3.4471,-2.2644,2.2195;.6704,-2.6823,1.2974;1.3707,-3.4852,1.7564; 0.000000 2.534720 0.000000 3.611928 1.370565 0.000000 1.454908 1.360276 2.185370 0.000000 2.416466 2.212468 2.220246 1.325079 0.000000 3.469186 2.143427 1.350122 2.078323 1.297624 0.000000 5.222734 2.865951 1.611086 3.793532 3.611326 2.403154 0.000000 4.784843 3.175952 1.941255 3.380428 2.539222 1.315995 1.943907 0.000000 5.568151 3.629297 2.266218 4.123590 3.455310 2.170442 1.454263 0.993473 0.000000 1.089399 2.867242 4.036231 2.089654 3.119343 4.060141 5.604000 5.343808 6.068246 0.000000 1.086839 3.360877 4.202568 2.056980 2.453596 3.708455 5.787436 4.989116 5.878235 1.784615 0.000000 1.089458 2.864033 4.034046 2.089519 3.121336 4.060351 5.600841 5.343358 6.066751 1.785737 1.784779 0.000000 5.965286 3.596422 2.543765 4.595684 4.495465 3.350858 1.368920 2.847823 2.239319 6.126965 6.574557 6.449393 0.000000 5.962575 3.595341 2.543466 4.593974 4.494018 3.350126 1.368986 2.847314 2.239259 6.451041 6.570313 6.120809 2.297844 0.000000 3.086845 1.540000 2.655386 2.539615 3.673988 3.667673 3.768260 4.586418 4.860540 3.080358 4.133361 3.074490 4.241064 4.240055 0.000000 3.872795 2.700000 3.752244 3.611931 4.807338 4.822421 4.673415 5.693347 5.884774 3.684477 4.957556 3.677757 4.992425 4.991508 1.160000 0.000000 1.5706958 0.7895633 0.5888127 -14.48164 -10.42151 -10.38178 -10.36671 -10.35371 -6.95261 -1.30501 -1.28477 -1.27597 -1.09043 -1.05051 -0.98452 -0.89964 -0.80891 -0.76373 -0.72982 -0.65656 -0.64857 -0.62552 -0.59668 -0.59307 -0.57793 -0.55445 -0.55063 -0.53743 -0.49984 -0.49799 -0.49041 -0.48667 -0.48343 -0.46407 -0.45671 -0.43233 -0.39833 -0.39356 -0.01601 0.03435 0.03629 0.04939 0.05673 0.06173 0.06982 0.07830 0.08312 0.08528 0.08544 0.10784 0.11241 0.11563 0.12505 0.13146 0.13676 0.13896 0.14953 0.15576 0.15623 0.16663 0.17362 0.17978 0.18589 0.19128 0.19566 0.20284 0.20405 0.21921 0.22402 0.23062 0.24062 0.24749 0.25750 0.27000 0.27151 0.27598 0.29127 0.29357 0.29872 0.30171 0.30363 0.31681 0.32319 0.33059 0.33452 0.34200 0.34989 0.35620 0.37237 0.37422 0.38485 0.39721 0.40734 0.41484 0.41810 0.42488 0.44891 0.45227 0.45488 0.46310 0.47441 0.48737 0.50494 0.51530 0.53214 0.54791 0.55522 0.57049 0.58142 0.60536 0.61462 0.61983 0.64422 0.65757 0.67913 0.68738 0.69024 0.70267 0.72748 0.73362 0.74162 0.74388 0.77937 0.81716 0.83247 0.84642 0.84955 0.86484 0.89014 0.90276 0.91383 0.93637 0.93766 0.96391 0.96596 0.99034 1.00355 1.00908 1.03446 1.04351 1.07562 1.08022 1.08457 1.14995 1.18037 1.18740 1.26116 1.26654 1.30286 1.30387 1.31402 1.32831 1.34360 1.36366 1.37994 1.38151 1.42430 1.43229 1.45687 1.48360 1.49217 1.51062 1.52703 1.53432 1.53935 1.56441 1.56988 1.59070 1.60967 1.63344 1.65133 1.66525 1.68239 1.69585 1.73119 1.73657 1.78723 1.79600 1.83726 1.88352 1.90027 1.93654 1.96876 1.99223 2.03769 2.04403 2.06595 2.08099 2.11663 2.14067 2.17337 2.17930 2.18238 2.18907 2.22863 2.31745 2.33448 2.34838 2.41987 2.46345 2.51708 2.53275 2.55790 2.57200 2.58515 2.60819 2.64223 2.65606 2.67053 2.71655 2.75878 2.77950 2.79662 2.81239 2.82900 2.88497 2.90218 2.95490 2.99348 3.00304 3.03062 3.08050 3.08314 3.10574 3.13184 3.18882 3.20035 3.25862 3.39708 3.52754 3.57774 3.72362 3.74731 3.78277 3.84258 3.88041 3.89331 3.90240 3.92173 3.97114 3.97420 3.99048 4.04896 4.07830 4.09065 4.10583 4.11160 4.16720 4.22603 4.32694 4.36386 4.57860 4.65191 4.68382 4.68540 4.89344 5.08458 5.69403 6.42542 6.42978 6.49488 6.49659 6.60180 6.67818 14.76047 23.76570 24.03590 24.20952 24.33766 35.49367 35.62322 35.69147 35.96299 66.95041 66.99257 36 37 38 39 40 41 42 43 44 45 O|O|O|O|O|V|V|V|V|V -0.46407 -0.45671 -0.43233 -0.39833 -0.39356 -0.01601 0.03435 0.03629 0.04939 0.05673 0.00105 0.00329 0.00001 -0.00248 0.00000 -0.00004 -0.02446 -0.00002 0.00022 0.00985 0.00169 0.00553 0.00001 -0.00400 0.00000 -0.00007 -0.03965 -0.00002 0.00087 0.01602 -0.00397 0.02718 0.00280 -0.02625 -0.00029 -0.00019 0.02102 -0.00019 -0.02117 -0.01008 -0.01885 -0.01034 -0.03687 -0.00638 0.00411 0.00145 0.00298 0.00354 -0.00302 -0.00360 0.00991 0.00661 -0.06867 0.00233 0.00753 0.00275 -0.00082 0.00683 0.00067 0.00153 -0.00432 -0.01799 -0.00003 0.01231 -0.00001 0.00024 0.10765 0.00007 -0.02040 -0.04494 -0.00707 0.04857 0.00408 -0.03966 -0.00044 -0.00072 0.03799 -0.00000 -0.02947 -0.01567 -0.02779 -0.01556 -0.05360 -0.01068 0.00620 0.00748 0.00669 0.00145 -0.00138 -0.00359 0.01457 0.01027 -0.09983 0.00408 0.01137 0.01405 -0.00220 0.00297 -0.00053 0.00135 -0.00720 -0.06486 -0.00020 0.00251 0.00021 0.00041 0.68246 0.00029 0.20684 -0.30703 -0.00255 0.04590 0.00360 -0.02910 -0.00030 0.00011 -0.12885 -0.00151 -0.16496 0.05255 -0.02952 -0.00747 -0.04743 -0.00461 0.00324 -0.00210 -0.04486 0.02675 -0.10961 0.00445 0.01566 0.00582 -0.08826 0.00125 0.00572 -0.00392 0.01876 0.05164 0.05145 -0.00061 0.02868 -0.07163 -0.00000 -0.07464 0.00041 0.00036 7.32152 0.01046 1.62164 -3.80744 -0.01097 0.01080 -0.00078 0.01924 0.00025 0.00073 -0.20030 -0.00601 -0.22983 0.51246 -0.00537 -0.01185 0.00984 0.00743 -0.00435 -0.01115 -0.00880 0.08432 -0.16331 -0.27493 0.00235 0.00676 0.01855 -0.00325 -0.00871 -0.02253 -0.00438 0.16674 0.07691 0.16725 -0.00020 0.00307 -0.00300 -0.00131 0.00218 0.00084 -0.00439 -0.00611 0.00141 -0.00163 0.00112 -0.00014 -0.02014 -0.00129 0.00439 -0.02423 -0.00078 0.00432 0.00231 0.00106 0.00188 0.00079 0.00090 -0.00137 -0.00136 -0.00239 -0.00264 0.00497 -0.00555 -0.00184 0.00307 -0.00417 -0.00010 0.00019 0.00090 0.00245 0.00389 -0.00386 -0.00936 0.00057 -0.00188 -0.00048 -0.01088 0.00264 0.00246 -0.01286 0.00244 0.00195 -0.00498 -0.00163 -0.01309 -0.00791 -0.00001 -0.00352 0.00000 -0.00002 -0.01179 -0.00003 0.00015 -0.01343 -0.02150 -0.01309 -0.00001 -0.00555 0.00000 -0.00003 -0.02004 -0.00005 0.00026 -0.02231 -0.05992 0.02055 -0.00205 -0.00327 -0.00522 0.00418 0.00677 0.00148 0.01655 -0.00621 -0.00927 0.03286 0.02863 0.00481 0.07098 -0.05713 -0.00769 -0.02092 0.02647 -0.00539 0.00261 -0.01684 0.05323 -0.00248 0.13213 -0.10634 0.00447 -0.03894 -0.01354 0.00267 0.06461 0.04532 0.00005 0.01227 -0.00000 0.00010 0.08074 0.00016 -0.00740 0.07376 -0.09101 0.03100 -0.00333 -0.00299 -0.00848 0.00654 0.00636 0.00240 0.01232 0.00250 -0.01164 0.05604 0.04652 0.00649 0.11527 -0.08954 -0.01135 -0.03351 0.04153 -0.00971 0.00265 -0.02888 0.08648 -0.00322 0.21459 -0.16665 0.00644 -0.06239 -0.02178 0.00539 0.05768 0.07377 -0.00014 0.09798 -0.00011 0.00006 -0.01351 0.00073 -0.16655 0.37867 -0.03149 0.03755 -0.00246 -0.04759 -0.00807 0.01185 0.13236 0.00604 0.48225 -0.19587 0.01158 0.06057 0.03391 0.05244 0.11155 -0.16135 -0.10493 -0.07860 0.17218 0.13972 -0.00748 -0.03108 0.06337 -0.02970 0.20780 -0.29983 0.06201 -0.14700 -0.07353 -0.08293 -0.17921 -0.28632 -0.00050 0.15595 0.00052 -0.00949 -5.23285 0.00736 -8.62152 21.76953 -0.07732 0.56504 -0.00320 0.09829 -0.00268 0.01204 -0.58284 0.01486 6.53068 -8.34978 0.01235 -0.23801 0.02161 0.01080 0.02674 -0.14501 0.83694 -0.13922 -1.54831 2.47336 -0.00972 0.15008 0.03910 -0.00186 0.04895 -0.27115 -0.47462 -0.24746 1.08869 -1.65658 -0.00286 0.00202 -0.01549 -0.00200 -0.00561 -0.02356 -0.00172 -0.00134 -0.00796 -0.00362 0.00784 -0.00171 0.01334 0.00602 -0.01586 -0.00674 -0.00005 -0.03941 0.01003 0.00173 0.00728 -0.00442 0.01279 0.00029 0.00312 0.01748 -0.00323 -0.00186 0.02127 0.00663 0.01587 -0.00960 -0.00998 0.00482 -0.00199 -0.01306 -0.00131 0.00235 0.04342 0.01526 -0.01331 0.00240 0.00628 -0.01061 -0.00878 -0.00491 0.00047 -0.02116 -0.01525 -0.00185 0.02212 0.00370 -0.00001 0.01056 0.00001 0.00001 -0.00078 0.00001 -0.01467 -0.00602 0.03572 0.00565 -0.00001 0.01710 0.00001 0.00002 -0.00147 0.00002 -0.02350 -0.00937 0.11531 0.00430 0.00229 0.04484 -0.00475 -0.00198 -0.00467 -0.00578 0.03326 0.01351 0.04295 0.06809 -0.03251 0.07742 0.06547 0.02677 0.00173 0.08070 -0.01888 -0.00581 -0.01863 -0.03644 -0.06036 -0.03971 0.12195 0.04977 -0.00135 0.15006 0.01135 0.00353 -0.09770 -0.00948 0.00002 -0.04249 -0.00002 -0.00007 0.00912 -0.00008 0.06416 0.01646 0.15230 0.00443 0.00382 0.06653 -0.00792 -0.00329 0.00387 -0.00897 0.03663 0.02850 0.05933 0.10495 -0.05399 0.11931 0.10917 0.04480 0.00033 0.12508 -0.02583 -0.01936 -0.02600 -0.05624 -0.10022 -0.06127 0.20333 0.08327 -0.00040 0.23260 0.01515 0.01137 -0.13221 0.00702 0.00012 -0.17621 -0.00001 -0.00007 0.13220 0.00060 0.53750 0.11226 0.12566 0.00171 0.00282 0.00508 -0.00592 -0.00470 -0.00782 -0.01807 0.35704 -0.23076 0.04077 0.05420 -0.03879 0.08376 0.08193 0.06192 0.04457 0.25103 -0.04688 0.08728 -0.01704 -0.02905 -0.07226 -0.04465 0.15273 0.11518 -0.02507 0.46639 0.03893 -0.05644 -0.02112 1.03929 -0.00222 0.17447 -0.00166 0.00740 3.18529 0.01190 12.57417 -17.20141 0.13429 0.17015 0.00039 -0.02675 0.00031 -0.00288 -1.80769 -0.02247 4.61168 -11.38878 -0.05169 0.07847 -0.01399 -0.00770 -0.01171 0.05226 0.13349 0.24423 0.01571 0.06156 0.03307 -0.03554 -0.02664 0.00314 -0.02153 0.09737 -0.14083 0.44894 0.17071 -0.47699 -0.00114 -0.00038 0.01656 -0.00280 -0.00401 -0.01594 -0.00436 0.01429 0.00570 -0.00663 0.00142 0.00149 0.00757 -0.00463 0.01654 -0.01885 0.00209 0.00075 -0.00697 0.00206 -0.00083 -0.00419 -0.01207 -0.00455 0.00427 0.01078 -0.00131 -0.01084 0.00467 0.00170 0.00111 -0.00464 0.00895 -0.00201 -0.00361 -0.00769 0.00605 0.00820 -0.00485 0.01393 -0.00238 -0.00288 0.00493 0.00903 0.00861 -0.01094 -0.00285 0.00118 0.01171 -0.00208 0.00552 0.00857 0.00001 0.01560 -0.00002 0.00002 0.00179 0.00001 0.02396 0.00378 0.00891 0.01406 0.00001 0.02565 -0.00003 0.00004 0.00275 0.00001 0.03939 0.00591 0.00317 0.00929 -0.00641 0.05276 0.00095 -0.00586 -0.00730 0.00144 -0.00413 0.01156 0.04120 -0.04770 0.08530 -0.01417 -0.01349 0.07864 -0.00442 -0.01955 0.03440 0.02237 -0.02201 0.02602 0.15885 0.00976 -0.02520 0.14643 0.00209 -0.03658 -0.01856 -0.01151 -0.02746 -0.04378 -0.00002 -0.08379 0.00010 -0.00014 -0.00193 -0.00002 -0.12299 -0.01095 0.00389 0.01767 -0.01001 0.08347 0.00149 -0.00894 -0.00905 0.00220 -0.00738 0.01228 0.05944 -0.07515 0.13321 -0.02349 -0.02122 0.12014 -0.00613 -0.02996 0.04869 0.03588 -0.03178 0.04110 0.24806 0.01601 -0.03965 0.22372 0.00296 -0.05604 -0.02632 -0.01872 -0.03524 -0.09989 0.00002 -0.13927 0.00015 -0.00003 -0.04510 -0.00021 -0.44328 -0.13364 -0.00536 0.06342 -0.00973 0.08426 0.00157 -0.01289 -0.10865 0.00313 -0.04848 0.12289 0.06191 -0.02330 0.13016 -0.01704 -0.02358 0.17051 -0.03780 -0.04035 0.09358 0.05348 -0.03347 0.01510 0.24232 0.01257 -0.04398 0.31747 0.01591 -0.07614 -0.05202 -0.02369 -0.02925 0.15918 0.00093 -0.21014 0.00042 0.00122 -0.17619 -0.00188 -0.83431 -0.89337 0.02493 -0.04012 -0.00058 0.09866 0.00099 -0.01141 -1.81015 0.00460 -0.67059 1.01686 0.03092 0.09316 0.00286 0.02004 -0.01873 0.14793 -0.39550 -0.06052 0.37976 -0.21245 -0.01561 -0.05156 0.00583 -0.00690 -0.03470 0.27625 0.14024 -0.11608 -0.23019 0.15548 -0.00054 0.00446 0.00298 -0.00166 0.01772 0.00035 -0.00384 -0.01564 -0.00359 -0.00109 -0.00088 -0.00068 -0.00877 -0.00157 0.00585 0.01224 0.00047 -0.00991 0.00163 0.00099 -0.00124 -0.00544 -0.00291 -0.00111 -0.01308 0.00065 -0.00460 0.01118 -0.00612 -0.00372 -0.00086 -0.01493 0.00240 0.00119 0.00973 -0.00075 0.00064 -0.00822 -0.00161 -0.00285 0.00169 -0.00021 -0.00452 0.00329 0.00409 0.00657 -0.00014 -0.00616 -0.00245 -0.00176 0.00556 -0.03158 -0.00001 -0.02186 0.00004 -0.00002 -0.00960 0.00001 -0.00012 -0.00358 0.00908 -0.05119 -0.00002 -0.03549 0.00006 -0.00003 -0.01593 0.00002 -0.00010 -0.00607 0.04140 0.03985 0.00000 -0.02858 0.00536 0.00566 0.00183 -0.00427 0.02597 0.00255 0.02125 0.14604 0.00060 0.04247 -0.07266 -0.07744 0.00619 0.05921 -0.02600 -0.00835 -0.00975 -0.07684 0.00108 -0.02421 -0.13509 -0.14413 -0.00338 0.11015 0.01488 0.00453 -0.03025 0.14017 0.00007 0.10295 -0.00017 0.00011 0.05372 -0.00004 -0.00037 0.02412 0.06350 0.05947 0.00003 -0.04399 0.00837 0.00858 0.00296 -0.00635 0.03872 0.00368 0.03524 0.21704 0.00073 0.06017 -0.11338 -0.11727 0.00686 0.08809 -0.04125 -0.01153 -0.01638 -0.11418 0.00131 -0.03448 -0.21081 -0.21827 -0.00374 0.16384 0.02351 0.00625 -0.04655 0.28685 0.00013 0.17095 -0.00039 -0.00010 0.08932 -0.00023 0.00200 0.06403 0.03663 0.03942 -0.00016 -0.00995 0.00795 0.01181 0.00915 -0.00987 0.07071 0.03865 0.02523 0.14519 0.00133 0.04697 -0.10760 -0.16177 0.03087 0.13637 -0.04495 -0.04723 -0.01208 -0.07640 0.00249 -0.02602 -0.20023 -0.30130 -0.01656 0.25374 0.02668 0.02676 0.41720 -0.35155 0.00063 -0.04609 -0.00216 -0.00305 -2.86424 -0.00457 -0.31325 -1.14688 -0.11261 0.03433 -0.00016 0.05400 0.00028 0.00837 0.56277 -0.00907 -0.27847 1.06034 -0.06136 0.07325 -0.00120 0.00861 0.00060 -0.10307 0.45864 0.12930 0.03685 -0.09074 0.02851 -0.03804 -0.00208 -0.00243 0.00033 -0.19294 -0.22365 0.23951 -0.03101 0.08966 -0.00048 0.00561 0.00278 0.00344 -0.01193 -0.00001 -0.00103 0.00027 -0.00032 -0.00329 0.00303 0.00147 0.02207 -0.00630 -0.00066 0.00827 0.00093 0.01595 -0.00096 0.00037 0.00281 0.01181 -0.00050 0.00061 0.00905 0.00063 -0.00031 0.00096 -0.00022 0.00036 0.00506 0.00624 -0.00014 -0.00625 -0.00680 -0.00068 0.00152 -0.00107 0.00009 0.00618 -0.00532 -0.00345 0.01193 0.01082 -0.00102 0.00441 -0.00152 0.00853 0.00183 0.00015 -0.01636 -0.00256 -0.00000 0.03039 -0.00005 0.00002 -0.00012 -0.00003 0.00641 -0.00417 -0.02664 -0.00416 -0.00000 0.04953 -0.00009 0.00003 -0.00018 -0.00005 0.01053 -0.00705 -0.06187 -0.05243 0.00550 0.11732 0.00005 -0.00238 -0.01036 0.00610 0.00952 -0.01381 -0.00069 -0.06293 -0.07709 -0.06656 -0.00284 0.03213 -0.00173 -0.08455 0.01715 0.02295 -0.00202 0.03180 -0.14353 0.04027 -0.00547 0.05985 0.00075 -0.15749 -0.00872 -0.01278 0.07611 0.01108 0.00001 -0.14712 0.00026 -0.00010 0.00002 0.00016 -0.03238 0.02551 -0.08992 -0.08181 0.00859 0.17463 0.00013 -0.00361 -0.01600 0.00931 0.01785 -0.02533 -0.00032 -0.09507 -0.12040 -0.10103 -0.00514 0.04863 -0.00261 -0.12918 0.02438 0.03888 -0.00330 0.04794 -0.22417 0.06098 -0.00987 0.09059 0.00113 -0.24061 -0.01222 -0.02172 0.12982 -0.00928 -0.00004 -0.23771 0.00051 -0.00003 0.03564 0.00015 -0.10116 0.03947 -0.07889 -0.08097 0.00808 0.19032 -0.00014 -0.00497 -0.01343 0.01405 -0.01065 0.00026 0.00835 -0.05783 -0.11421 -0.08734 -0.00051 0.06959 0.00136 -0.19360 0.06338 0.04657 -0.00752 0.02797 -0.21259 0.05425 -0.00126 0.12949 -0.00075 -0.36085 -0.03421 -0.02492 -0.24653 0.23816 -0.00140 -0.00034 0.00161 0.00126 0.06307 0.00010 -0.10111 0.02544 -0.21096 0.11193 -0.00007 0.16799 0.00098 -0.00230 0.55517 0.01754 0.00879 1.35818 -0.11717 0.04584 -0.00528 0.07029 -0.00537 0.04673 0.98244 -0.19385 -0.35062 1.70970 0.05477 -0.02022 -0.00967 -0.03136 -0.01074 0.08465 -0.50642 -0.36466 0.18898 -0.86509 0.00175 0.00655 -0.00649 -0.00580 0.01500 0.01481 -0.00242 0.00569 -0.00047 -0.00197 0.00532 0.00200 -0.00694 0.00288 -0.00918 -0.01225 -0.00140 0.00486 0.00314 -0.00180 0.00248 -0.00597 0.00444 -0.00466 -0.01209 -0.01218 -0.00290 -0.00399 0.00392 -0.00260 0.00118 -0.01876 -0.00319 0.00436 0.00935 0.00949 0.00005 0.00288 0.00651 -0.00038 -0.01011 -0.00566 -0.00405 -0.00417 -0.00410 -0.00574 0.00301 0.00289 -0.00547 0.00367 0.01807 0.00989 -0.00001 -0.00376 0.00001 -0.00001 -0.00149 -0.00005 0.00525 -0.00704 0.02701 0.01489 -0.00001 -0.00573 0.00002 -0.00001 -0.00239 -0.00009 0.00801 -0.01121 -0.05147 -0.02032 -0.00002 -0.05537 0.00005 -0.00037 -0.00090 -0.00094 0.02732 -0.01559 -0.04893 -0.03232 0.00060 0.03634 0.00017 0.00626 0.01029 0.01383 -0.02517 0.04123 0.02439 0.01662 0.00111 -0.02167 0.00047 0.01163 -0.00562 0.02543 0.01457 -0.02280 -0.06114 -0.03463 0.00002 0.00502 -0.00005 0.00004 0.01417 0.00027 -0.00840 0.05329 -0.07938 -0.03358 0.00002 -0.09102 0.00010 -0.00049 -0.00214 -0.00164 0.05607 -0.04543 -0.07847 -0.05300 0.00038 0.06349 -0.00000 0.00807 0.01645 0.02297 -0.04032 0.06092 0.03923 0.02726 0.00070 -0.03764 0.00024 0.01501 -0.00903 0.04234 0.02381 -0.03457 -0.11866 -0.10057 0.00031 0.10334 -0.00026 -0.00049 0.12406 0.00104 -0.18124 0.20258 -0.00341 -0.00747 0.00089 0.00588 -0.00069 -0.00694 -0.02770 0.00327 0.08488 -0.16777 -0.02691 -0.03146 -0.01247 0.05491 0.01028 0.10055 0.07886 -0.05312 0.04768 0.05754 0.01439 0.01657 -0.02313 -0.02924 0.01904 0.18614 -0.04303 -0.09877 -0.02284 -0.03637 0.02247 -0.03862 -0.00007 -0.05436 -0.00005 -0.00068 -2.64021 -0.00710 1.40817 -6.83760 0.01622 -0.01244 -0.00004 0.01340 -0.00040 -0.00032 -0.15940 -0.00060 -0.04222 -0.23340 0.00802 -0.00261 0.00089 -0.01589 0.00547 0.00317 -0.49797 -0.00433 0.33088 -1.27436 -0.00373 0.00093 0.00175 0.00907 0.01019 0.00609 0.26172 -0.00434 -0.18010 0.67844 0.04007 0.02279 0.00512 -0.00271 -0.00893 -0.01269 -0.00120 -0.01599 0.00318 -0.00084 0.00814 -0.00262 -0.00401 0.01514 0.01081 0.00846 -0.00076 0.02691 -0.00291 0.00153 0.03446 0.02520 -0.00418 -0.02640 0.00759 0.01024 -0.00402 0.01404 0.00508 -0.00593 -0.02199 -0.00637 0.00327 -0.02758 -0.00593 -0.00797 -0.00328 -0.01125 0.00078 -0.00603 -0.02289 0.00066 -0.00187 -0.02867 0.00538 0.00389 0.00139 0.01354 0.00482 -0.00298 0.02942 -0.03351 -0.00001 0.03937 -0.00004 0.00005 0.00431 -0.00011 0.02089 0.00157 0.05171 -0.06918 -0.00004 0.08874 -0.00008 0.00018 0.01622 -0.00026 0.04034 0.01335 -0.03945 -0.04760 0.00002 0.13308 -0.00000 0.00032 0.13038 0.00074 0.22125 0.24728 -0.00537 -0.00678 -0.00023 0.02087 0.00007 -0.00012 -1.14667 -0.00124 1.09455 -2.39067 0.00868 0.00877 0.00030 -0.02610 -0.00004 -0.00038 0.00347 0.00039 -0.00508 0.00855 0.00673 0.00408 -0.00428 -0.01883 0.00109 0.00562 -0.00288 -0.00548 0.00576 -0.00534 -0.00328 -0.00186 -0.00798 0.00913 0.00197 0.01048 0.00169 -0.01017 -0.00328 0.00320 -0.01134 -0.05937 -0.00001 0.14197 -0.00020 -0.00005 -0.00041 0.00004 -0.00610 0.00946 -0.01252 -0.10319 -0.00002 0.25992 -0.00038 -0.00017 0.00370 0.00010 -0.02057 0.03929 0.00845 -0.02127 -0.00014 0.15997 -0.00021 -0.00019 -0.20593 -0.00070 0.07312 -0.52585 0.01620 -0.00066 0.00017 0.04238 -0.00005 0.00007 1.36026 0.00245 -0.71793 2.46804 0.00037 -0.00533 0.00004 0.00726 -0.00003 -0.00011 0.00202 -0.00005 -0.00181 0.00850 0.00314 -0.00144 -0.00058 -0.00010 0.00028 0.00164 -0.00044 0.00070 0.00566 -0.00435 -0.00167 0.00057 -0.00108 0.00033 0.00053 0.00303 0.00030 0.00134 -0.00311 0.00265 0.00534 0.01064 0.06721 -0.00736 -0.00938 0.02793 -0.00122 -0.00517 -0.00449 -0.00108 0.00973 0.01872 0.10762 -0.01314 -0.01655 0.06156 -0.00043 -0.01291 -0.01105 -0.00924 -0.00194 0.00288 0.04479 -0.00970 -0.02171 0.10453 -0.31467 0.08550 -0.09670 0.20264 -0.00568 0.00243 0.03811 -0.00016 -0.00718 0.07978 -1.88341 0.03740 -0.61597 0.73731 -0.00080 0.00085 -0.00396 -0.00079 0.00091 0.00215 -0.00158 -0.00190 -0.00325 0.00219 -0.00105 0.00072 0.00395 -0.00113 0.00005 -0.00101 0.00823 -0.00351 -0.00615 -0.00267 0.00133 0.00106 0.00087 -0.00046 0.00021 -0.00029 0.00630 0.00050 0.00022 -0.00108 -0.02114 -0.00860 -0.00030 -0.00049 0.00007 -0.00014 -0.00007 0.00004 0.01126 0.00012 -0.03003 -0.00371 -0.00046 -0.00022 0.00006 -0.00032 0.00049 0.00027 0.04131 -0.00181 -0.00806 -0.00685 0.00000 -0.00488 -0.00008 -0.00074 -0.32028 0.00036 0.03846 0.24864 0.00597 0.02470 -0.00004 0.00270 -0.00035 -0.00167 -2.01708 0.00262 -0.03472 1.41375 -0.00050 -0.00119 0.00017 -0.00241 0.00002 0.00003 0.00233 -0.00015 -0.00377 0.00050 0.00183 0.00111 -0.00225 0.00021 -0.00002 -0.00047 -0.00708 0.00169 0.00241 0.00362 -0.00099 -0.00064 -0.00427 -0.00021 -0.00002 -0.00083 0.00385 0.00317 -0.00145 -0.00191 0.00543 0.01068 -0.06693 -0.00741 0.00933 -0.02784 -0.00123 0.00512 -0.00450 -0.00104 0.00987 0.01876 -0.10716 -0.01323 0.01647 -0.06141 -0.00034 0.01287 -0.01100 -0.00917 -0.00181 0.00294 -0.04441 -0.00966 0.02182 -0.10424 -0.31497 -0.08961 -0.09579 0.20353 -0.00560 0.00240 -0.03798 -0.00011 0.00729 -0.07883 -1.87862 -0.04640 -0.61672 0.73414 -0.00076 0.00094 0.00377 -0.00085 -0.00093 -0.00209 -0.00092 0.00201 -0.00345 0.00202 -0.00172 -0.00044 -0.00139 -0.00028 0.00012 0.00026 -0.00069 0.00241 -0.00376 -0.00054 0.00008 -0.00114 0.00398 0.00115 0.00011 -0.00115 -0.01040 -0.00256 0.00482 0.00295 -0.00152 -0.00138 0.00040 0.00153 -0.00123 -0.00216 -0.00218 -0.00569 -0.00042 -0.00570 -0.00259 -0.00234 0.00067 0.00256 -0.00205 -0.00366 -0.00357 -0.00955 -0.00077 -0.00934 0.10207 0.02512 -0.02172 0.07915 0.03135 0.00623 0.00350 0.02455 -0.00689 0.00857 0.07225 0.06450 -0.01714 -0.06256 0.01837 0.01352 -0.00232 0.01984 0.00731 -0.01331 -0.04023 -0.02889 0.02085 0.02633 -0.01468 -0.00396 0.00072 -0.00498 -0.00013 0.00512 0.00981 0.00872 -0.00245 -0.00915 0.00712 0.01386 0.01010 0.03375 0.00428 0.02705 0.14724 0.03624 -0.03141 0.11444 0.04513 0.00890 0.00470 0.03652 -0.01009 0.01055 0.10460 0.09335 -0.02438 -0.09019 0.02588 0.01805 -0.00388 0.02919 0.01038 -0.02153 -0.05762 -0.04131 0.03038 0.03778 -0.02138 -0.00616 0.00056 -0.00860 0.00001 0.00694 -0.00705 -0.00306 0.00224 -0.00321 0.00039 -0.00223 0.04153 0.03359 -0.01473 0.10584 0.12888 0.03000 -0.02904 0.10763 0.04367 0.00876 0.00913 0.03489 -0.01063 0.02558 0.07962 0.07574 -0.02241 -0.08001 0.02258 0.02196 0.00396 0.02297 0.00973 -0.00018 -0.05789 -0.04236 0.02975 0.03811 -0.02412 -0.00951 0.00519 -0.00653 -0.00143 0.01423 0.01626 0.01513 -0.02917 -0.01547 0.02251 0.20441 -0.17983 -0.06169 0.23373 -0.53141 0.01769 0.00684 -0.00948 0.01577 0.00802 0.03448 -0.03368 0.01912 0.00331 -0.07207 0.02324 0.01943 -0.00986 -0.02364 0.00911 0.06312 -0.08174 -0.01189 0.06944 -0.23340 -0.01187 -0.00991 0.00119 0.01244 0.00232 0.02006 -0.00524 -0.02897 0.03480 -0.03502 -0.00127 -0.00097 0.00074 0.00038 -0.00054 -0.00001 -0.00032 0.00056 0.00062 -0.00092 0.00137 0.00016 -0.00023 0.00086 0.00052 0.00006 0.00001 0.00061 0.00047 -0.00057 0.00098 0.00090 0.00029 -0.00073 -0.00017 0.00006 -0.00002 -0.00002 0.00018 -0.00023 -0.00120 -0.00140 0.00033 0.00064 -0.00030 0.00010 -0.00039 -0.00025 0.00082 -0.00138 0.00228 0.00091 -0.00065 0.00005 0.00078 -0.00038 0.00020 -0.00064 0.00077 -0.00002 -0.00152 -0.00138 -0.00040 0.00153 0.00123 0.00215 -0.00220 0.00570 -0.00042 -0.00570 -0.00259 -0.00234 -0.00067 0.00257 0.00205 0.00365 -0.00360 0.00957 -0.00078 -0.00935 0.10174 0.02539 0.02095 0.07846 -0.03123 -0.00645 0.00352 -0.02481 -0.00663 0.00845 0.07649 0.06039 0.02754 -0.05398 -0.02322 -0.01095 -0.00171 -0.01592 0.00392 -0.01131 -0.03222 -0.03648 -0.00157 0.04239 0.00530 0.00871 0.00171 0.01246 -0.00644 0.00878 0.00981 0.00872 0.00245 -0.00916 -0.00710 -0.01381 0.01020 -0.03382 0.00432 0.02709 0.14680 0.03665 0.03026 0.11344 -0.04492 -0.00914 0.00469 -0.03683 -0.00970 0.01029 0.11022 0.08699 0.03978 -0.07766 -0.03331 -0.01536 -0.00237 -0.02449 0.00540 -0.01727 -0.04702 -0.05307 -0.00182 0.06122 0.00702 0.01112 0.00316 0.01761 -0.00926 0.01473 -0.00705 -0.00305 -0.00224 -0.00322 -0.00040 0.00229 0.04164 -0.03349 -0.01470 0.10577 0.12768 0.02982 0.02787 0.10699 -0.04318 -0.00893 0.00964 -0.03512 -0.01034 0.02633 0.09612 0.07797 0.03811 -0.07255 -0.03376 -0.02031 -0.00182 -0.01928 0.00625 -0.01121 -0.02711 -0.03819 -0.00066 0.05214 0.00287 0.01254 -0.00566 0.01365 -0.00799 -0.00612 0.01617 0.01524 0.02901 -0.01560 -0.02230 -0.20398 -0.18036 0.05975 0.23419 -0.53210 0.01767 0.00687 0.00970 0.01569 -0.00846 -0.03765 -0.03650 -0.01717 0.00763 -0.08120 0.02323 0.01919 0.00671 -0.02291 -0.00328 -0.01921 -0.04160 -0.01850 0.00934 -0.10137 -0.01182 -0.01039 -0.00694 0.01385 0.00829 0.06144 0.06931 -0.02624 -0.07688 0.20978 0.00129 0.00152 -0.00006 -0.00103 0.00002 -0.00002 0.00021 -0.00013 -0.00047 0.00072 -0.00273 -0.00096 -0.00063 -0.00043 0.00092 -0.00029 -0.00018 -0.00015 -0.00087 0.00028 -0.00125 -0.00106 -0.00086 0.00025 0.00067 -0.00005 -0.00044 -0.00029 0.00092 -0.00142 0.00059 0.00011 0.00013 -0.00008 -0.00011 -0.00010 -0.00007 0.00046 0.00029 -0.00049 0.00022 0.00044 0.00023 -0.00072 -0.00004 0.00026 0.00012 0.00091 -0.00001 0.00052 0.00040 0.00090 -0.00000 -0.00221 -0.00000 -0.00001 -0.00051 0.00000 0.00073 0.00259 0.00084 0.00150 -0.00001 -0.00347 -0.00000 -0.00001 -0.00108 0.00000 0.00129 0.00416 0.08441 -0.07163 0.00160 -0.01285 0.00187 0.00248 0.00189 0.00268 0.12939 0.05069 0.05209 -0.06081 -0.02121 0.00093 -0.02542 -0.03412 -0.00032 -0.03545 0.08931 0.02616 -0.02465 0.02983 -0.03955 -0.00109 -0.04732 -0.06349 0.00037 -0.06608 -0.04287 -0.01200 -0.00408 -0.00345 0.00003 0.00977 0.00000 0.00005 0.01565 0.00001 -0.00792 -0.00535 0.12895 -0.11274 0.00244 -0.01822 0.00278 0.00418 0.00267 0.00441 0.22219 0.07343 0.07939 -0.09329 -0.03237 -0.00057 -0.03768 -0.05756 0.00586 -0.05822 0.14180 0.04445 -0.03755 0.04565 -0.06038 -0.00054 -0.07014 -0.10713 -0.00284 -0.10859 -0.06741 -0.02088 0.00439 -0.00450 -0.00005 0.03020 -0.00001 -0.00010 -0.16789 -0.00024 -0.03983 -0.08534 0.09480 -0.09393 0.00192 -0.03365 0.00278 0.00584 -0.01323 0.00660 0.30179 0.08962 0.06910 -0.06922 -0.02521 0.02450 -0.03703 -0.07977 -0.02140 -0.08972 0.19071 0.20784 -0.03337 0.03347 -0.04686 -0.01461 -0.06878 -0.14806 0.01130 -0.16720 -0.09053 -0.10798 0.06123 -0.65831 0.00271 -0.15943 0.00116 0.00371 5.02847 -0.01093 -5.54452 4.90749 0.05590 0.00261 0.00055 0.00528 0.00096 -0.00189 -1.05938 0.00122 0.36161 -0.60506 0.05425 -0.15172 -0.01047 -0.03384 -0.01352 0.01725 1.35692 -0.01366 -1.10927 1.07764 -0.02691 0.08166 -0.02083 0.01835 -0.02571 0.02995 -0.76896 -0.02103 0.61092 -0.60354 -0.00363 0.00364 -0.00981 0.00128 -0.01863 0.02457 -0.00388 0.01844 0.00909 0.00121 0.00286 -0.00270 -0.00777 -0.00125 -0.01705 0.02187 0.00427 0.00955 -0.00923 -0.00025 0.00893 -0.00759 0.00692 -0.00022 0.01296 -0.01712 -0.00444 -0.01337 -0.01738 -0.01191 0.01851 -0.01675 -0.00503 -0.00278 -0.00937 0.01243 0.00146 0.00984 -0.04013 -0.01787 -0.00384 0.00361 -0.00469 0.00191 -0.01013 0.01302 -0.00721 0.00612 0.01374 -0.00055 0.00137 0.00122 -0.00000 -0.00018 -0.00000 -0.00000 -0.00854 -0.00001 0.00065 -0.00506 0.00219 0.00197 -0.00000 -0.00028 -0.00000 -0.00001 -0.01401 -0.00001 0.00107 -0.00836 0.08918 -0.09827 0.00230 -0.00939 0.00367 -0.00385 0.00705 -0.00300 -0.13827 -0.06473 0.06761 -0.05533 -0.03068 -0.01271 -0.04977 0.05317 0.00765 0.03941 -0.09905 -0.03709 -0.03279 0.02583 -0.05718 0.00629 -0.09266 0.09888 -0.00398 0.07350 0.04778 0.01732 -0.00639 -0.00541 0.00000 0.00014 0.00000 0.00002 0.04374 0.00004 -0.00275 0.02650 0.13422 -0.14758 0.00343 -0.01486 0.00546 -0.00564 0.01211 -0.00443 -0.20561 -0.09414 0.10148 -0.08435 -0.04564 -0.01805 -0.07408 0.07786 0.01015 0.05817 -0.14769 -0.05645 -0.04920 0.03946 -0.08507 0.00887 -0.13790 0.14477 -0.00519 0.10847 0.07126 0.02654 -0.00784 -0.01249 0.00001 0.02328 -0.00006 -0.00000 0.10818 0.00024 -0.01535 0.10445 0.10070 -0.10907 0.00278 -0.01721 0.00451 -0.00743 -0.00477 -0.00628 -0.28787 -0.16705 0.07632 -0.06487 -0.03701 -0.01144 -0.06109 0.10266 0.03586 0.08252 -0.21006 -0.05520 -0.03701 0.03052 -0.06900 0.00526 -0.11369 0.19089 -0.01976 0.15378 0.10152 0.02295 0.01238 0.00776 -0.00019 0.03059 -0.00010 -0.00029 0.00313 0.00030 0.10967 0.39779 -0.02139 0.01512 -0.00005 -0.00196 0.00008 -0.00305 0.13012 -0.00412 -0.19367 -0.07363 -0.00979 0.01736 0.00120 0.00755 -0.00119 0.04329 -0.22427 0.05630 -0.06067 -0.03456 0.00441 -0.00874 0.00244 -0.00414 -0.00214 0.08098 0.12504 0.10522 0.02481 0.01575 0.00285 -0.00338 0.00518 -0.00027 0.00690 0.00198 -0.00038 0.00322 0.00242 0.00009 -0.00246 0.00331 0.00424 0.00021 0.00582 0.00169 0.00083 0.00260 -0.00216 0.00029 -0.00741 0.00638 -0.00364 0.00104 -0.00483 -0.00139 -0.00142 -0.00227 -0.00402 -0.00206 -0.01509 0.01479 0.00264 0.00191 0.00351 0.00101 -0.00108 0.00164 -0.00983 -0.00283 0.00339 -0.00489 0.00255 -0.00023 0.00349 0.00101 -0.00153 0.00156 0.00314 -0.00068 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 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 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 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 7 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 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 16 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 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 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|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 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|7 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 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|16 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 1.10434 0.88490 0.17461 0.23109 0.23418 0.74111 0.44281 0.54838 0.55615 0.50341 0.12662 0.33526 0.34158 0.11598 -0.02290 0.01485 0.00763 0.00989 0.01251 0.00808 0.01545 0.01058 1.10442 0.88493 0.23011 0.19345 0.20284 0.74486 0.52906 0.47931 0.50990 0.43562 0.14127 0.11928 0.29473 -0.69997 0.11631 -0.02492 -0.00182 0.00979 0.01663 0.01364 0.02180 0.02638 1.10452 0.88451 0.24577 0.20865 0.17688 0.77223 0.54635 0.49542 0.45017 0.53664 0.13742 0.18525 0.26539 0.22690 0.19014 0.10154 0.06594 0.01020 0.01210 0.01321 0.02483 0.01531 1.09542 0.89594 0.25616 0.25548 0.27374 0.87446 0.59257 0.59088 0.62436 0.61815 0.31474 0.33187 0.45984 -0.21262 -0.06509 -0.12970 -0.07670 0.00769 0.00977 0.00713 0.01431 0.01459 1.09596 0.89535 0.20691 0.28167 0.24181 0.93816 0.50235 0.63114 0.55776 0.82154 0.10101 0.30334 0.36180 -0.00086 0.13441 0.06260 0.01568 0.00742 0.01417 0.00802 0.00927 0.02168 1.09560 0.89571 0.27398 0.25017 0.24592 0.89699 0.62626 0.57532 0.57108 0.71108 0.32465 0.29110 0.42746 -0.44439 0.18123 -0.05218 -0.02409 0.00688 0.00787 0.00661 0.01433 0.01243 1.13263 0.85479 0.14807 0.14149 0.15503 0.62823 0.35471 0.32112 0.31198 0.16469 0.05799 0.10128 0.12378 -0.08786 0.01152 0.00244 0.00155 0.07942 0.05629 0.08013 0.04499 0.04960 0.18845 0.43027 0.00517 0.00271 0.03476 0.01521 0.00617 0.25690 0.60596 0.19285 -0.02284 0.00724 0.00462 0.00170 0.26934 0.46866 0.01686 -0.01022 0.00574 0.00853 0.00782 0.26856 0.46691 0.01162 0.00328 0.00293 0.01222 0.00708 0.26931 0.46857 0.01728 -0.01005 0.00520 0.00502 0.01187 1.07784 0.91686 0.40904 0.37195 0.39919 1.07596 0.81140 0.76075 0.79963 0.87565 0.61923 0.49940 0.57786 -0.16747 0.02560 -0.00288 0.03929 0.00048 0.00030 0.00132 0.00091 0.00070 1.07784 0.91686 0.40724 0.41161 0.36133 1.07596 0.80890 0.81569 0.74717 0.87563 0.61386 0.62549 0.45720 -0.16739 0.02506 0.02982 0.00715 0.00180 0.00103 0.00072 0.00009 0.00008 1.10467 0.88379 0.21453 0.22350 0.19593 0.77679 0.46208 0.46543 0.45281 0.36957 0.18534 0.16760 0.25069 0.39202 0.18217 0.12190 0.06586 0.01069 0.01020 0.01115 0.01653 0.01206 1.09607 0.89485 0.24322 0.25756 0.22661 0.94795 0.53074 0.55326 0.50607 0.94999 0.33548 0.32724 0.35332 0.04323 -0.04593 -0.03685 -0.02189 0.00557 0.00558 0.00686 0.01000 0.00836 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C N N N B H H H H H F F C N -0.396519 0.652390 -0.669378 0.247010 -0.211169 0.105992 0.266102 0.317254 -0.046432 0.233266 0.227395 0.232804 -0.093006 -0.093126 -0.575297 -0.197286 -0.00000 4.9528 5.4477 -2.7337 7.8537 -74.2178 -87.2773 -70.3140 -8.1125 3.1817 10.6436 3.0519 -10.0076 6.9557 -8.1125 3.1817 10.6436 226.4283 385.9114 -138.0779 84.0905 161.7737 -71.1801 72.3927 121.5975 -74.0849 -2.7339 -1805.8020 -1923.5507 -486.4331 -532.8281 217.1557 -427.6423 439.6830 172.6915 377.8783 -754.1942 -423.5319 -411.9158 187.5778 28.0327 -137.4429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.8774064 AuxInfo=1/0/N:1,15,2,3,7,13,14,16,6,5,4/E:(6,7)/CRV:2.2,3.3,4.3,5.4,8.1,10.2/rA:16nCC3C3NN2NB4HHHHHFFC2N1/rB:;s2;s1s2;s4;s3s5;s3;s6;s7;s1;s1;s1;s7;s7;s2;s15;/rC:1.6165,-.088,-.0575;-.2494,-1.6356,.6992;-1.6198,-1.5596,.6047;.2269,-.4974,.1068;-.7548,.253,-.335;-1.8428,-.3931,-.0305;-3.0582,-2.2363,.9131;-3.1433,-.526,-.0089;-3.8334,-1.176,.3138;2.144,-.8341,-.6504;1.6128,.8691,-.572;2.0814,.0114,.9226;-3.3677,-3.3582,.1969;-3.4451,-2.2693,2.2234;.6146,-2.6102,1.2559;1.3353,-3.3883,1.7015; 0.000000 2.539475 0.000000 3.616247 1.375764 0.000000 1.457909 1.368665 2.187760 0.000000 2.411629 2.211711 2.217341 1.312205 0.000000 3.472802 2.148366 1.346859 2.076879 1.301504 0.000000 5.235460 2.880348 1.619335 3.803414 3.613881 2.401074 0.000000 4.780111 3.179240 1.940624 3.372297 2.533411 1.307437 1.944869 0.000000 5.569773 3.633882 2.265377 4.121794 3.455529 2.166533 1.443721 1.001421 0.000000 1.089220 2.862170 4.033301 2.088504 3.111899 4.058732 5.610169 5.334964 6.064285 0.000000 1.086645 3.370056 4.211042 2.061298 2.457902 3.718566 5.802406 4.988390 5.884573 1.785783 0.000000 1.089327 2.862713 4.033352 2.088958 3.111855 4.058517 5.609673 5.334233 6.063455 1.786908 1.785774 0.000000 5.966595 3.597702 2.540939 4.594875 4.488937 3.341968 1.366510 2.848523 2.234402 6.121063 6.577719 6.447746 0.000000 5.964909 3.596888 2.540800 4.593833 4.488305 3.341785 1.366548 2.848350 2.234388 6.446448 6.576218 6.118549 2.301762 0.000000 3.015015 1.416427 2.553504 2.436139 3.550211 3.551006 3.707729 4.479485 4.767546 3.021217 4.055051 3.022531 4.188032 4.187345 0.000000 3.750375 2.566705 3.644170 3.482702 4.666360 4.698108 4.610033 5.583624 5.791044 3.565060 4.834427 3.566772 4.937925 4.937384 1.150418 0.000000 1.6526115 0.7884390 0.5995579 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1564827873. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 1.86D-14 1.96D-09 XBig12= 2.35D-01 9.63D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.86D-14 1.96D-09 XBig12= 1.68D-02 4.41D-02. 45 vectors produced by pass 2 Test12= 1.86D-14 1.96D-09 XBig12= 7.53D-04 5.57D-03. 45 vectors produced by pass 3 Test12= 1.86D-14 1.96D-09 XBig12= 1.14D-05 5.93D-04. 45 vectors produced by pass 4 Test12= 1.86D-14 1.96D-09 XBig12= 1.29D-07 5.31D-05. 45 vectors produced by pass 5 Test12= 1.86D-14 1.96D-09 XBig12= 1.16D-09 5.88D-06. 45 vectors produced by pass 6 Test12= 1.86D-14 1.96D-09 XBig12= 8.02D-12 3.89D-07. 26 vectors produced by pass 7 Test12= 1.86D-14 1.96D-09 XBig12= 4.86D-14 3.10D-08. 1 vectors produced by pass 8 Test12= 1.86D-14 1.96D-09 XBig12= 2.84D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 342 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 109.451 -8.474 105.411 6.361 -22.996 75.863 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 6 7 7 7 5 1 1 1 1 1 9 9 6 7 0.001980903 0.000550864 -0.000225376 0.038133674 -0.044803769 0.025597944 0.000192635 -0.000116971 0.000057953 -0.001298784 0.004482274 -0.002455610 0.006700893 -0.006106647 0.003527144 -0.000881595 -0.001126122 0.000568901 -0.004292807 -0.002863834 0.001385109 -0.002561924 -0.001226381 0.000568380 0.000702516 0.000685373 -0.000342935 -0.000370421 -0.000108669 -0.000025757 0.000218071 -0.000022892 0.000029066 -0.000344733 0.000046667 0.000058341 0.001264102 0.001941876 0.000299805 0.001337244 0.000852922 -0.001713847 -0.026072042 0.030273785 -0.017323063 -0.014707732 0.017541525 -0.010006055 0.044803769 0.011916106 8 -598.955276083 PT58058.700S Fri Mar 5 11:36:16 2021 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 13 14 15 16 C C C N N N B F F C N 0.296946 0.652390 -0.669378 0.247010 -0.211169 0.423246 0.219670 -0.093006 -0.093126 -0.575297 -0.197286 -0.00000 -14.47669 -10.40769 -10.36865 -10.36716 -10.35400 -6.95104 -1.30507 -1.28667 -1.27647 -1.09137 -1.05462 -0.98739 -0.90157 -0.82106 -0.76646 -0.74143 -0.65748 -0.65027 -0.62661 -0.59697 -0.59340 -0.57847 -0.55479 -0.55070 -0.53822 -0.50178 -0.49816 -0.49748 -0.48998 -0.48395 -0.46134 -0.45386 -0.43190 -0.39797 -0.38870 -0.01953 0.03450 0.03585 0.04957 0.05780 0.06216 0.06986 0.07823 0.08303 0.08571 0.08722 0.10974 0.11253 0.11556 0.12488 0.13158 0.14119 0.14385 0.15570 0.16218 0.16240 0.16959 0.17512 0.18563 0.18575 0.19514 0.20012 0.20313 0.21346 0.21905 0.22741 0.23283 0.24087 0.25486 0.25919 0.27263 0.27391 0.27601 0.29091 0.29720 0.29908 0.30376 0.30572 0.31907 0.32567 0.33155 0.34053 0.34724 0.35442 0.36173 0.37469 0.37616 0.38468 0.39802 0.40803 0.41975 0.42133 0.42652 0.45306 0.45507 0.45535 0.46305 0.47420 0.48851 0.50529 0.51251 0.53200 0.54701 0.56207 0.57241 0.58176 0.60793 0.61511 0.62072 0.64462 0.65903 0.67681 0.68621 0.69061 0.70357 0.72776 0.73956 0.74505 0.75038 0.78680 0.82345 0.83681 0.84583 0.85524 0.86777 0.89101 0.90600 0.92389 0.93817 0.94240 0.96119 0.96925 0.99691 1.00681 1.01290 1.04000 1.05403 1.07987 1.08690 1.09386 1.15455 1.18693 1.19987 1.25896 1.27394 1.29997 1.31604 1.32310 1.33235 1.35045 1.36386 1.38332 1.39027 1.42772 1.43608 1.45863 1.48291 1.49226 1.51284 1.53347 1.53428 1.54655 1.56965 1.57336 1.59815 1.61163 1.64328 1.64843 1.66901 1.68979 1.70182 1.73550 1.76987 1.79043 1.80362 1.84479 1.88532 1.90821 1.93996 1.98359 2.01839 2.04182 2.06718 2.07482 2.09534 2.11648 2.15195 2.18170 2.18615 2.19451 2.19618 2.23114 2.31965 2.33969 2.37754 2.42476 2.47200 2.52512 2.53665 2.56492 2.58511 2.61283 2.62442 2.64777 2.68234 2.68276 2.73934 2.76629 2.79126 2.80148 2.82689 2.83825 2.92147 2.93177 2.99398 3.01065 3.01670 3.04774 3.08994 3.09466 3.11535 3.17570 3.19921 3.22360 3.30385 3.40250 3.53217 3.57505 3.73020 3.74726 3.78744 3.84507 3.88070 3.89311 3.90321 3.92266 3.97303 3.98226 3.99444 4.06338 4.08704 4.10065 4.11300 4.13185 4.17329 4.23622 4.33243 4.36745 4.58030 4.68511 4.69071 4.70315 4.90498 5.08726 5.70845 6.42593 6.43119 6.49426 6.49802 6.60485 6.67827 14.76275 23.77327 24.03499 24.19641 24.62273 35.49608 35.63898 35.68710 36.00564 66.95089 66.99296 36 37 38 39 40 41 42 43 44 45 O|O|O|O|O|V|V|V|V|V -0.46134 -0.45386 -0.43190 -0.39797 -0.38870 -0.01953 0.03450 0.03585 0.04957 0.05780 0.00127 0.00334 -0.00000 -0.00242 0.00000 -0.00003 0.02462 0.00001 -0.00060 0.00928 0.00207 0.00561 -0.00000 -0.00392 0.00000 -0.00005 0.03990 0.00002 -0.00050 0.01512 -0.00147 0.03041 0.00275 -0.02527 -0.00007 -0.00009 -0.01907 -0.00016 -0.01985 -0.01318 -0.02051 -0.00675 -0.03671 -0.00702 0.00122 0.00053 -0.00307 0.00257 -0.00457 -0.00605 0.01096 0.00478 -0.06839 0.00275 0.00225 0.00105 0.00086 0.00472 0.00168 0.00273 -0.00564 -0.01824 -0.00000 0.01210 -0.00001 0.00017 -0.10710 -0.00002 -0.01448 -0.04355 -0.00273 0.05360 0.00400 -0.03819 -0.00013 -0.00054 -0.03423 0.00012 -0.02700 -0.01989 -0.03024 -0.01047 -0.05334 -0.01163 0.00206 0.00587 -0.00703 -0.00064 -0.00428 -0.00698 0.01613 0.00767 -0.09938 0.00471 0.00380 0.01105 0.00237 -0.00132 0.00122 0.00299 -0.01217 -0.06262 0.00009 0.00145 0.00005 0.00020 -0.70823 -0.00064 0.19199 -0.28617 0.00151 0.04830 0.00347 -0.02752 0.00004 0.00025 0.14229 -0.00176 -0.15207 0.03462 -0.03151 -0.00215 -0.04683 -0.00519 -0.00046 -0.00360 0.05152 0.02659 -0.09710 -0.00872 0.01699 0.00304 -0.08724 0.00167 -0.00077 -0.00660 -0.02201 0.04865 0.04620 0.00602 0.01792 -0.07619 0.00026 -0.07735 0.00010 0.00065 -7.49350 -0.00181 1.39227 -3.79116 -0.00854 0.01262 -0.00085 0.01986 0.00022 0.00132 0.23282 -0.00517 -0.23278 0.50722 -0.00657 -0.01103 0.01042 0.00848 -0.00323 -0.01716 0.00425 0.07328 -0.13996 -0.37396 0.00321 0.00650 0.01951 -0.00378 -0.00590 -0.03163 0.00614 0.13383 0.06581 0.22121 0.00009 0.00326 -0.00329 -0.00123 0.00195 0.00072 0.00441 -0.00595 0.00199 -0.00133 0.00120 -0.00033 -0.02017 -0.00119 0.00213 -0.02393 0.00062 0.00557 0.00251 0.00155 0.00209 0.00056 0.00100 -0.00113 -0.00133 -0.00234 0.00282 0.00497 -0.00441 -0.00232 0.00282 -0.00492 -0.00029 0.00041 0.00095 0.00232 -0.00370 -0.00384 -0.00880 -0.00051 -0.00212 -0.00021 -0.01096 0.00244 0.00125 -0.01274 -0.00212 0.00262 -0.00541 -0.00265 -0.01431 -0.00602 -0.00001 -0.00399 -0.00001 0.00000 0.01049 -0.00003 -0.00014 -0.01213 -0.02355 -0.00996 -0.00001 -0.00637 -0.00001 0.00000 0.01781 -0.00005 -0.00020 -0.02013 -0.05987 0.03049 -0.00147 -0.00417 -0.00520 0.00414 -0.00452 0.00138 0.02652 -0.00341 -0.00616 0.03550 0.02034 0.00402 0.07118 -0.05691 0.00266 -0.01960 0.02798 0.00387 0.00095 -0.01783 0.03787 -0.00218 0.13265 -0.10604 -0.00164 -0.03650 -0.01402 -0.00220 0.07102 0.03560 0.00003 0.01485 0.00004 -0.00000 -0.07327 0.00019 -0.00835 0.06615 -0.09059 0.04592 -0.00240 -0.00356 -0.00846 0.00648 -0.00080 0.00225 0.02698 0.00415 -0.00749 0.06027 0.03322 0.00454 0.11566 -0.08914 0.00127 -0.03144 0.04279 0.00423 0.00045 -0.03051 0.06183 -0.00234 0.21554 -0.16606 -0.00076 -0.05860 -0.02199 -0.00207 0.06437 0.06268 -0.00007 0.09250 -0.00005 0.00008 0.00804 0.00037 -0.16159 0.29689 -0.03697 0.06382 -0.00149 -0.05237 -0.00834 0.01133 -0.18267 0.00433 0.49643 -0.18430 0.01918 0.06013 0.02266 0.05582 0.11579 -0.15661 0.13347 -0.06872 0.17062 0.19408 -0.01176 -0.02974 0.04273 -0.03180 0.21578 -0.29203 -0.07897 -0.12859 -0.07224 -0.11145 -0.23840 -0.04650 0.00038 0.17370 0.00026 0.00170 7.81097 0.00494 -8.62307 21.23851 -0.00991 0.62952 -0.00190 0.12087 -0.00191 0.01183 0.56400 0.00065 8.12304 -7.39456 -0.00783 -0.27641 0.01844 0.00421 0.03082 -0.14692 -0.95435 -0.12237 -2.22851 2.16823 0.00380 0.17299 0.03474 0.00252 0.05806 -0.27252 0.53296 -0.23724 1.51455 -1.45544 -0.00297 0.00295 -0.01489 -0.00190 -0.00788 -0.02413 0.00242 -0.00040 -0.00791 -0.00528 0.00816 -0.00332 0.01412 0.00629 -0.01490 -0.00911 -0.00076 -0.03963 0.01034 0.00371 0.00736 -0.00657 0.01240 -0.00007 0.00493 0.01776 0.00235 -0.00257 0.02308 0.00956 0.01625 -0.01435 -0.00970 0.00422 -0.00337 -0.01319 -0.00121 0.00285 0.04586 0.02234 -0.01389 0.00502 0.00673 -0.01115 -0.00838 -0.00619 0.00090 -0.02120 -0.01584 -0.00493 0.02285 0.00174 0.00000 0.01166 0.00001 0.00001 0.00212 0.00002 -0.01494 -0.00897 0.03692 0.00246 0.00000 0.01888 0.00002 0.00002 0.00363 0.00003 -0.02398 -0.01414 0.12049 -0.01489 0.00275 0.04724 -0.00446 -0.00234 0.00138 -0.00586 0.03567 0.02136 0.04994 0.06333 -0.03857 0.07829 0.06117 0.03194 -0.00088 0.08093 -0.01987 -0.00932 -0.02217 -0.03460 -0.07166 -0.04012 0.11400 0.05946 0.00057 0.15054 0.01216 0.00573 -0.10075 -0.00113 -0.00001 -0.04758 -0.00006 -0.00005 -0.01512 -0.00009 0.06661 0.03027 0.15994 -0.02067 0.00459 0.07046 -0.00743 -0.00388 -0.00817 -0.00908 0.03851 0.03878 0.07035 0.09824 -0.06410 0.12032 0.10201 0.05308 0.00075 0.12560 -0.02532 -0.02395 -0.03162 -0.05358 -0.11911 -0.06172 0.19009 0.09882 -0.00067 0.23364 0.01523 0.01424 -0.13872 0.03371 0.00017 -0.18638 0.00004 -0.00018 -0.18889 -0.00040 0.51679 0.16936 0.13091 -0.00940 0.00342 0.00731 -0.00549 -0.00557 -0.02439 -0.01866 0.37931 -0.19467 0.04620 0.04976 -0.04540 0.08445 0.07637 0.07383 -0.06003 0.25038 -0.06449 0.07971 -0.01976 -0.02707 -0.08462 -0.04497 0.14236 0.13767 0.03142 0.46554 0.04987 -0.05084 0.11412 1.04929 -0.00079 0.20918 0.00041 0.00189 -4.04485 -0.01244 14.52089 -15.66320 0.16881 0.14439 0.00035 -0.01369 0.00085 -0.00473 1.59295 -0.02391 6.00757 -11.03565 -0.04794 0.08937 -0.01170 -0.01038 -0.01248 0.05818 -0.19885 0.23784 0.00373 0.16550 0.03234 -0.04226 -0.02259 0.00507 -0.02352 0.10830 0.16869 0.44352 0.23313 -0.51872 -0.00114 -0.00036 0.01710 -0.00291 -0.00253 -0.01514 0.00418 0.01480 0.00755 -0.00549 0.00156 0.00134 0.00577 -0.00443 0.01666 -0.01784 -0.00130 0.00172 -0.00781 0.00029 -0.00129 -0.00416 -0.01263 -0.00459 0.00315 0.01026 0.00100 -0.01117 0.00486 0.00226 0.00053 -0.00465 0.00940 -0.00184 -0.00277 -0.00731 -0.00607 0.00843 -0.00784 0.01243 -0.00267 -0.00260 0.00400 0.00867 0.00875 -0.01034 0.00140 0.00172 0.01281 0.00094 0.00670 0.00707 0.00000 0.01529 -0.00001 0.00002 -0.00262 -0.00002 0.02556 0.00749 0.01084 0.01164 0.00001 0.02514 -0.00002 0.00003 -0.00412 -0.00003 0.04214 0.01203 0.00383 0.00634 -0.00644 0.05112 0.00027 -0.00582 0.00834 0.00168 -0.00267 0.01136 0.03988 -0.05683 0.08603 -0.01248 -0.00416 0.07850 0.00277 -0.02291 0.03943 0.02883 -0.02124 0.03082 0.16021 0.00879 -0.00784 0.14623 -0.00111 -0.04283 -0.02129 -0.01499 -0.03350 -0.03631 -0.00001 -0.08232 0.00006 -0.00009 0.00616 0.00011 -0.13375 -0.03087 0.00524 0.01336 -0.01006 0.08071 0.00043 -0.00890 0.01000 0.00255 -0.00530 0.01139 0.05690 -0.08855 0.13442 -0.02084 -0.00661 0.12009 0.00361 -0.03503 0.05642 0.04565 -0.03031 0.04816 0.25031 0.01449 -0.01246 0.22370 -0.00145 -0.06550 -0.03052 -0.02400 -0.04601 -0.09154 0.00002 -0.13602 0.00010 -0.00015 0.05493 0.00033 -0.44639 -0.19247 -0.00087 0.05751 -0.00986 0.08217 0.00051 -0.01259 0.12705 0.00395 -0.03264 0.12833 0.06434 -0.03433 0.13147 -0.01377 -0.00841 0.16967 0.03634 -0.04965 0.09969 0.06082 -0.03455 0.02081 0.24492 0.01075 -0.01586 0.31603 -0.01439 -0.09295 -0.05491 -0.02750 -0.02787 0.17554 0.00029 -0.21147 0.00052 0.00076 0.12848 0.00118 -0.69075 -0.98118 0.02744 -0.05495 -0.00063 0.09924 0.00108 -0.01087 1.86966 0.00568 -0.65237 0.93023 0.03849 0.09710 0.00474 0.02270 -0.01826 0.14634 0.42009 -0.07070 0.51175 -0.06560 -0.01959 -0.05431 0.00909 -0.00830 -0.03442 0.27136 -0.15076 -0.13018 -0.30078 0.07255 -0.00021 0.00480 0.00079 -0.00163 0.01756 0.00028 0.00419 -0.01559 -0.00366 -0.00203 -0.00099 -0.00056 -0.00932 -0.00161 0.00515 0.01171 -0.00024 -0.01077 0.00186 0.00104 -0.00199 -0.00524 -0.00129 -0.00115 -0.01302 0.00065 0.00481 0.01112 -0.00687 -0.00505 -0.00245 -0.01524 0.00119 0.00104 0.00970 -0.00075 -0.00086 -0.00815 -0.00250 -0.00300 0.00176 -0.00049 -0.00494 0.00334 0.00370 0.00628 -0.00035 -0.00658 -0.00291 -0.00168 0.00342 -0.03214 0.00001 -0.02123 0.00002 -0.00001 0.00936 0.00003 0.00066 -0.00330 0.00563 -0.05212 0.00001 -0.03447 0.00004 -0.00002 0.01553 0.00005 0.00118 -0.00561 0.04738 0.03361 -0.00059 -0.02758 0.00517 0.00554 -0.00195 -0.00449 0.02870 0.00661 0.03385 0.14454 0.00848 0.04273 -0.07023 -0.07590 -0.00637 0.06160 -0.02753 -0.01156 -0.01631 -0.07628 0.01593 -0.02421 -0.13058 -0.14130 0.00332 0.11455 0.01597 0.00641 -0.02106 0.14309 -0.00003 0.09969 -0.00010 0.00006 -0.05247 -0.00015 -0.00438 0.02288 0.07265 0.05042 -0.00091 -0.04210 0.00806 0.00841 -0.00291 -0.00668 0.04336 0.00993 0.05423 0.21429 0.01301 0.06045 -0.10964 -0.11518 -0.00742 0.09176 -0.04378 -0.01676 -0.02625 -0.11306 0.02441 -0.03440 -0.20387 -0.21441 0.00384 0.17062 0.02529 0.00931 -0.02823 0.29420 -0.00004 0.16818 -0.00030 -0.00001 -0.07587 -0.00022 -0.00624 0.06270 0.04245 0.03271 -0.00089 -0.00945 0.00768 0.01158 -0.01125 -0.01041 0.07700 0.05499 0.03844 0.14383 0.01206 0.04678 -0.10457 -0.15826 -0.03467 0.14183 -0.04745 -0.05324 -0.01896 -0.07593 0.02261 -0.02576 -0.19459 -0.29477 0.01807 0.26391 0.02865 0.03059 0.39795 -0.43179 -0.00011 -0.03524 -0.00136 -0.00294 2.88121 -0.00131 -0.14162 -1.38725 -0.10922 0.04686 0.00009 0.05137 -0.00000 0.00726 -0.57226 -0.00921 -0.45564 1.01226 -0.05625 0.08499 -0.00138 0.00703 0.00055 -0.09770 -0.45386 0.13596 0.02918 -0.06042 0.02591 -0.04381 -0.00254 -0.00171 0.00057 -0.18297 0.22139 0.25261 -0.03320 0.07192 -0.00012 0.00580 0.00419 0.00335 -0.01107 -0.00003 0.00112 0.00025 -0.00016 -0.00345 0.00329 0.00106 0.02239 -0.00616 0.00127 0.00948 -0.00100 0.01564 -0.00121 0.00019 0.00388 0.01136 -0.00157 0.00066 0.00853 0.00072 0.00036 0.00095 -0.00006 0.00021 0.00590 0.00526 0.00065 -0.00598 -0.00646 -0.00078 -0.00161 -0.00105 -0.00003 0.00624 -0.00581 -0.00276 0.01218 0.01059 0.00006 0.00506 0.00159 0.00836 0.00230 0.00051 -0.01766 -0.00038 -0.00000 0.02958 -0.00004 0.00001 -0.00048 -0.00003 0.00660 -0.00304 -0.02875 -0.00060 -0.00001 0.04821 -0.00006 0.00002 -0.00081 -0.00006 0.01085 -0.00520 -0.06871 -0.04465 0.00553 0.11406 0.00055 -0.00198 0.01062 0.00619 0.01401 -0.01103 -0.00570 -0.06370 -0.07716 -0.06657 -0.00896 0.02679 -0.00021 -0.08606 0.01538 0.02598 0.00036 0.03246 -0.14379 0.04013 -0.01682 0.04990 0.00051 -0.16042 -0.00781 -0.01429 0.08229 0.00093 0.00002 -0.14327 0.00019 -0.00007 0.00339 0.00018 -0.03340 0.01971 -0.10035 -0.07077 0.00863 0.16977 0.00091 -0.00299 0.01638 0.00946 0.02509 -0.02066 -0.00786 -0.09626 -0.12039 -0.10093 -0.01472 0.04037 -0.00022 -0.13152 0.02125 0.04315 0.00028 0.04893 -0.22434 0.06071 -0.02760 0.07522 0.00072 -0.24515 -0.01060 -0.02382 0.13758 -0.02860 0.00000 -0.23201 0.00035 0.00002 -0.02676 0.00023 -0.10603 0.02459 -0.08918 -0.07308 0.00820 0.18555 0.00061 -0.00413 0.01131 0.01419 -0.00247 0.00669 0.00441 -0.06084 -0.11490 -0.08779 -0.01016 0.05805 -0.01136 -0.19693 0.06150 0.05980 -0.00586 0.02983 -0.21408 0.05427 -0.01913 0.10809 0.00654 -0.36719 -0.03335 -0.03171 -0.21866 0.27289 -0.00062 -0.00553 0.00066 0.00126 0.05550 0.00031 -0.03099 0.06022 -0.20713 0.14443 0.00042 0.16265 0.00084 -0.00167 -0.56520 0.01486 -0.12957 1.48313 -0.11539 0.06231 -0.00487 0.06651 -0.00685 0.03649 -0.99749 -0.19885 -0.60779 1.68700 0.05395 -0.02783 -0.00941 -0.02949 -0.01304 0.06690 0.51369 -0.37279 0.32081 -0.84799 0.00244 0.00632 -0.00795 -0.00568 0.01406 0.01527 0.00253 0.00555 -0.00005 -0.00218 0.00581 0.00110 -0.00590 0.00296 -0.00932 -0.01221 0.00115 0.00543 0.00368 -0.00100 0.00212 -0.00643 0.00564 -0.00451 -0.01140 -0.01254 0.00289 -0.00384 0.00475 -0.00199 -0.00039 -0.01913 -0.00411 0.00435 0.00882 0.00975 -0.00031 0.00273 0.00700 0.00092 -0.01122 -0.00397 -0.00357 -0.00434 -0.00422 -0.00570 -0.00259 0.00320 -0.00652 0.00227 0.01971 0.00731 -0.00000 -0.00396 0.00001 -0.00000 0.00144 -0.00006 0.00692 -0.00591 0.02948 0.01103 -0.00001 -0.00605 0.00001 -0.00001 0.00232 -0.00009 0.01070 -0.00936 -0.05471 -0.01201 -0.00004 -0.05661 0.00003 -0.00040 -0.00098 -0.00096 0.02817 -0.00926 -0.05389 -0.02597 0.00078 0.03694 0.00013 0.00648 -0.00922 0.01301 -0.03231 0.03529 0.02686 0.01350 0.00143 -0.02201 0.00036 0.01206 0.00493 0.02385 0.01846 -0.01933 -0.06670 -0.02534 0.00001 0.00617 -0.00003 0.00003 -0.01433 0.00026 -0.02017 0.04876 -0.08466 -0.02098 -0.00000 -0.09295 0.00006 -0.00054 -0.00242 -0.00171 0.06024 -0.03392 -0.08681 -0.04229 0.00051 0.06389 0.00013 0.00857 -0.01475 0.02212 -0.05187 0.05019 0.04341 0.02192 0.00091 -0.03788 0.00041 0.01598 0.00786 0.04067 0.03022 -0.02831 -0.13555 -0.07983 0.00035 0.09907 -0.00011 -0.00033 -0.15238 0.00049 -0.22328 0.18728 -0.00599 -0.00634 0.00103 0.00648 -0.00072 -0.00690 0.01430 0.00375 0.09814 -0.14930 -0.03226 -0.02737 -0.01377 0.05521 0.01027 0.09773 -0.08302 -0.05751 0.02276 0.05591 0.01712 0.01437 -0.02576 -0.02934 0.01913 0.18166 0.04533 -0.10747 -0.00898 -0.03516 0.02158 -0.04422 -0.00014 -0.05358 -0.00010 -0.00066 2.67846 -0.00302 2.32659 -6.82865 0.01482 -0.01491 -0.00000 0.01299 -0.00040 -0.00029 0.16562 -0.00029 -0.00401 -0.26146 0.00873 -0.00432 0.00020 -0.01538 0.00537 0.00279 0.51373 -0.00025 0.50000 -1.27014 -0.00414 0.00173 0.00050 0.00876 0.01006 0.00540 -0.26965 0.00097 -0.26917 0.67305 0.04356 0.01758 0.00561 -0.00253 -0.00788 -0.01307 0.00118 -0.01499 0.00309 -0.00052 0.00768 -0.00391 -0.00448 0.01524 0.00991 0.00990 0.00085 0.02615 -0.00250 0.00150 0.03825 0.02055 -0.00461 -0.02651 0.00674 0.01067 0.00365 0.01328 0.00639 -0.00489 -0.02288 -0.00368 0.00359 -0.02809 -0.00528 -0.00830 0.00292 -0.01063 0.00266 -0.00526 -0.02274 0.00405 -0.00209 -0.02898 0.00492 0.00462 -0.00164 0.01317 0.00422 -0.00293 0.02694 -0.03699 0.00001 0.03851 -0.00002 0.00005 -0.00545 -0.00017 0.02159 0.00639 0.04614 -0.07609 0.00001 0.08807 -0.00005 0.00016 -0.01999 -0.00038 0.03981 0.02317 -0.04617 -0.04146 0.00015 0.13044 0.00003 0.00032 -0.14762 -0.00069 0.20513 0.31736 -0.00607 -0.00558 -0.00016 0.02223 0.00001 0.00007 1.15098 -0.00162 1.46331 -2.20942 0.01019 0.00776 0.00031 -0.02604 -0.00002 -0.00035 -0.00335 0.00042 -0.00669 0.00741 0.00762 0.00297 -0.00446 -0.01858 0.00065 0.00522 0.00258 -0.00589 0.00710 -0.00395 -0.00371 -0.00130 -0.00831 0.00899 0.00117 0.00974 -0.00151 -0.01093 -0.00407 0.00241 -0.01983 -0.05837 0.00002 0.14250 -0.00013 -0.00005 0.00054 0.00003 -0.00649 0.00927 -0.02692 -0.10267 0.00003 0.26074 -0.00026 -0.00013 -0.00247 0.00010 -0.02273 0.03883 0.00504 -0.02483 -0.00011 0.16362 -0.00017 -0.00021 0.20817 -0.00023 0.14917 -0.52711 0.01586 -0.00329 0.00015 0.04182 0.00002 -0.00005 -1.41284 0.00106 -1.09054 2.41854 -0.00030 -0.00536 0.00004 0.00722 -0.00002 -0.00011 -0.00196 -0.00004 -0.00304 0.00804 0.00303 -0.00180 -0.00059 -0.00011 0.00020 0.00158 0.00019 0.00056 0.00645 -0.00301 -0.00164 0.00076 -0.00111 0.00033 0.00037 0.00293 -0.00017 0.00112 -0.00357 0.00192 0.00688 0.01040 0.06693 -0.00660 -0.00345 0.02803 0.00159 -0.00612 -0.00277 -0.00102 0.01214 0.01840 0.10733 -0.01174 -0.00647 0.06072 0.00224 -0.01632 -0.00626 -0.00948 -0.00245 0.00539 0.04621 -0.00918 -0.01605 0.10164 0.32831 0.08152 -0.08823 0.19967 -0.00565 0.00300 0.03849 0.00007 -0.00260 0.05268 1.90839 -0.03581 -0.58721 0.64232 -0.00075 0.00105 -0.00398 -0.00081 0.00060 0.00202 0.00151 -0.00221 -0.00378 0.00146 -0.00095 0.00100 0.00397 -0.00108 0.00032 -0.00071 -0.00789 -0.00307 -0.00556 -0.00327 0.00147 0.00090 0.00082 -0.00037 0.00031 -0.00028 -0.00614 0.00052 0.00008 -0.00086 -0.02280 -0.00473 0.00004 -0.00163 0.00001 0.00001 -0.00044 -0.00005 0.00808 0.00025 -0.03190 0.00178 0.00005 -0.00202 0.00001 0.00003 -0.00185 -0.00013 0.03327 -0.00037 -0.00886 -0.00590 0.00007 -0.00642 0.00003 -0.00010 0.32146 -0.00041 0.00931 0.25720 0.00871 0.02445 0.00002 0.00205 0.00002 0.00001 2.06495 -0.00159 0.03137 1.61351 -0.00057 -0.00095 0.00017 -0.00235 0.00002 0.00003 -0.00206 -0.00012 -0.00385 -0.00002 0.00199 0.00079 -0.00226 0.00027 -0.00019 -0.00050 0.00702 0.00157 0.00239 0.00419 -0.00109 -0.00046 -0.00420 -0.00024 -0.00035 -0.00092 -0.00386 0.00293 -0.00144 -0.00225 0.00686 0.01032 -0.06694 -0.00663 0.00346 -0.02806 0.00158 0.00617 -0.00279 -0.00102 0.01211 0.01830 -0.10738 -0.01179 0.00646 -0.06076 0.00218 0.01658 -0.00627 -0.00947 -0.00244 0.00528 -0.04616 -0.00915 0.01606 -0.10213 0.32864 -0.08057 -0.08852 0.19987 -0.00569 0.00289 -0.03849 0.00009 0.00257 -0.05327 1.91051 0.03792 -0.58583 0.64135 -0.00069 0.00114 0.00379 -0.00087 -0.00063 -0.00199 0.00087 0.00227 -0.00395 0.00130 -0.00178 -0.00017 -0.00137 -0.00032 0.00006 0.00009 0.00080 0.00221 -0.00325 -0.00104 -0.00007 -0.00125 0.00400 0.00106 0.00040 -0.00089 0.01005 -0.00214 0.00434 0.00328 -0.00183 -0.00122 0.00049 0.00149 -0.00119 -0.00241 0.00219 -0.00566 0.00047 -0.00573 -0.00310 -0.00206 0.00082 0.00250 -0.00198 -0.00409 0.00358 -0.00952 0.00068 -0.00940 0.10437 0.01168 -0.02587 0.08116 0.02847 0.00784 -0.00289 0.02476 -0.00840 0.00609 0.08215 0.05463 -0.01898 -0.06229 0.01634 0.01432 0.00201 0.01896 0.00929 -0.01160 -0.04286 -0.02291 0.02313 0.02669 -0.01251 -0.00425 -0.00059 -0.00497 -0.00118 0.00437 0.01168 0.00758 -0.00296 -0.00892 0.00685 0.01533 -0.01019 0.03362 0.00001 0.02745 0.15052 0.01686 -0.03740 0.11736 0.04098 0.01127 -0.00373 0.03687 -0.01203 0.00696 0.11888 0.07904 -0.02701 -0.08979 0.02304 0.01925 0.00342 0.02801 0.01348 -0.01915 -0.06139 -0.03275 0.03365 0.03831 -0.01819 -0.00661 -0.00037 -0.00855 -0.00140 0.00589 -0.00757 -0.00185 0.00216 -0.00302 0.00103 -0.00066 -0.04104 0.03394 -0.03015 0.10423 0.13184 0.01308 -0.03474 0.11042 0.03996 0.01130 -0.00852 0.03539 -0.01467 0.02154 0.09109 0.06480 -0.02485 -0.07971 0.02021 0.02280 -0.00421 0.02207 0.01019 0.00258 -0.06226 -0.03393 0.03314 0.03855 -0.02080 -0.01001 -0.00504 -0.00616 -0.00417 0.01292 0.01958 0.01151 -0.03199 -0.01419 0.02172 0.20115 0.17920 -0.06852 0.30037 -0.51200 0.01895 0.00425 -0.01034 0.01597 0.00708 0.03416 0.03819 0.01833 0.01407 -0.07337 0.02678 0.01587 -0.01086 -0.02325 0.00867 0.06240 0.08187 -0.01559 0.10039 -0.22729 -0.01307 -0.00829 0.00090 0.01286 0.00239 0.01934 0.00588 -0.03058 0.03694 -0.03415 -0.00134 -0.00077 0.00083 0.00038 -0.00047 0.00001 0.00030 0.00056 0.00079 -0.00081 0.00137 -0.00000 -0.00030 0.00088 0.00050 0.00011 -0.00004 0.00064 0.00055 -0.00044 0.00116 0.00078 0.00031 -0.00074 -0.00012 0.00006 0.00002 -0.00000 0.00023 -0.00020 -0.00142 -0.00121 0.00037 0.00061 -0.00030 0.00006 0.00035 -0.00031 0.00103 -0.00118 0.00232 0.00062 -0.00077 0.00008 0.00070 -0.00037 -0.00024 -0.00058 0.00072 0.00011 -0.00183 -0.00122 -0.00049 0.00149 0.00119 0.00241 0.00220 0.00567 0.00048 -0.00574 -0.00310 -0.00206 -0.00082 0.00250 0.00198 0.00407 0.00359 0.00954 0.00070 -0.00941 0.10419 0.01204 0.02501 0.08052 -0.02832 -0.00807 -0.00287 -0.02495 -0.00818 0.00599 0.08435 0.04963 0.03055 -0.05409 -0.02026 -0.01169 0.00149 -0.01550 0.00582 -0.00983 -0.03870 -0.03222 -0.00153 0.04202 0.00496 0.00910 -0.00151 0.01168 -0.00756 0.00760 0.01169 0.00758 0.00295 -0.00893 -0.00683 -0.01529 -0.01023 -0.03370 -0.00005 0.02750 0.15029 0.01740 0.03613 0.11642 -0.04074 -0.01151 -0.00365 -0.03707 -0.01169 0.00672 0.12153 0.07147 0.04411 -0.07781 -0.02905 -0.01648 0.00205 -0.02390 0.00818 -0.01522 -0.05639 -0.04684 -0.00174 0.06068 0.00663 0.01171 -0.00287 0.01659 -0.01114 0.01311 -0.00757 -0.00185 -0.00217 -0.00303 -0.00103 0.00073 -0.04103 -0.03392 -0.03018 0.10422 0.13072 0.01311 0.03344 0.10985 -0.03946 -0.01146 -0.00895 -0.03555 -0.01459 0.02234 0.10632 0.06446 0.04241 -0.07267 -0.02963 -0.02127 0.00158 -0.01860 0.00863 -0.00867 -0.03385 -0.03455 -0.00038 0.05173 0.00292 0.01279 0.00580 0.01304 -0.00704 -0.00799 0.01953 0.01162 0.03186 -0.01430 -0.02162 -0.20103 0.17870 0.06737 0.30075 -0.51232 0.01897 0.00427 0.01060 0.01594 -0.00751 -0.03728 0.04093 -0.01596 0.01942 -0.08237 0.02627 0.01581 0.00704 -0.02306 -0.00299 -0.01949 0.04143 -0.01763 0.02498 -0.09919 -0.01399 -0.00844 -0.00789 0.01327 0.00807 0.06054 -0.06913 -0.03054 -0.10331 0.20400 0.00156 0.00133 -0.00007 -0.00102 -0.00001 -0.00004 -0.00019 -0.00017 -0.00057 0.00060 -0.00279 -0.00062 -0.00077 -0.00046 0.00084 -0.00025 0.00024 -0.00007 -0.00087 0.00011 -0.00134 -0.00087 -0.00096 0.00024 0.00058 -0.00005 0.00041 -0.00026 0.00116 -0.00123 0.00056 0.00004 0.00014 -0.00010 -0.00008 -0.00007 0.00005 0.00049 0.00036 -0.00041 0.00024 0.00039 0.00024 -0.00072 -0.00001 0.00030 -0.00012 0.00090 -0.00010 0.00047 0.00062 0.00073 -0.00000 -0.00214 -0.00000 -0.00001 0.00169 -0.00001 0.00207 0.00125 0.00131 0.00116 -0.00000 -0.00322 -0.00000 -0.00002 0.00300 -0.00001 0.00356 0.00204 0.06817 -0.07783 0.00130 -0.01301 0.00204 0.00259 -0.00693 0.00235 0.12118 0.06277 0.04118 -0.06448 -0.01767 -0.00027 -0.02789 -0.03612 -0.00680 -0.03252 0.08538 0.04013 -0.01942 0.03153 -0.03296 -0.00043 -0.05200 -0.06736 0.00332 -0.06060 -0.04114 -0.01904 -0.00579 -0.00203 0.00001 0.00859 0.00000 0.00007 -0.01966 0.00003 -0.01697 0.00029 0.10265 -0.12270 0.00199 -0.01771 0.00304 0.00438 -0.01177 0.00384 0.20914 0.09560 0.06273 -0.09887 -0.02710 -0.00376 -0.04157 -0.06095 -0.01597 -0.05345 0.13529 0.06709 -0.02963 0.04823 -0.05056 0.00122 -0.07749 -0.11365 0.00800 -0.09961 -0.06452 -0.03221 0.00797 -0.00947 -0.00015 0.04021 -0.00002 0.00017 0.17170 0.00018 -0.05913 -0.03256 0.07382 -0.10202 0.00165 -0.03541 0.00320 0.00554 -0.03909 0.00556 0.25898 0.08958 0.06218 -0.08288 -0.02100 0.02378 -0.04411 -0.07735 0.04750 -0.07874 0.17878 0.26968 -0.03045 0.04045 -0.03890 -0.01423 -0.08221 -0.14420 -0.02706 -0.14750 -0.08599 -0.14098 -0.00973 -0.88044 0.00055 -0.21315 -0.00063 -0.00236 -6.85688 0.01271 -8.70393 3.86348 0.05717 0.00733 0.00065 0.01007 0.00131 -0.00172 1.26747 -0.00108 0.58336 -0.53467 0.03762 -0.18676 -0.01006 -0.04191 -0.01801 0.02525 -1.63051 0.00475 -1.61000 0.70680 -0.01792 0.10046 -0.01904 0.02283 -0.03330 0.04822 0.92498 0.00268 0.88601 -0.39921 -0.00321 0.00427 -0.00838 0.00140 -0.02224 0.02612 0.00349 0.01727 0.00882 0.00279 0.00197 -0.00247 -0.00678 -0.00127 -0.02108 0.02419 -0.00359 0.00823 -0.00735 -0.00166 0.00853 -0.00920 0.00591 -0.00001 0.01547 -0.01821 0.00543 -0.01261 -0.01741 -0.01340 0.01713 -0.01992 -0.00429 -0.00270 -0.01115 0.01315 0.00061 0.00930 -0.03939 -0.02283 -0.00233 0.00295 -0.00407 0.00195 -0.01246 0.01432 0.00610 0.00531 0.01041 0.00160 0.00161 0.00051 -0.00000 -0.00014 -0.00000 0.00000 0.00811 -0.00000 0.00066 -0.00439 0.00257 0.00082 -0.00000 -0.00022 -0.00000 0.00000 0.01332 -0.00001 0.00111 -0.00727 0.06953 -0.10290 0.00192 -0.01045 0.00430 -0.00408 -0.00028 -0.00256 -0.12693 -0.07752 0.05938 -0.06735 -0.02620 -0.01311 -0.05893 0.05654 -0.00047 0.03528 -0.09521 -0.05149 -0.02912 0.03209 -0.04886 0.00649 -0.10988 0.10537 0.00029 0.06575 0.04619 0.02456 -0.00737 -0.00211 0.00000 0.00015 0.00001 -0.00002 -0.04212 0.00002 -0.00325 0.02277 0.10420 -0.15445 0.00286 -0.01643 0.00638 -0.00599 -0.00218 -0.00378 -0.18837 -0.11340 0.08886 -0.10198 -0.03888 -0.01893 -0.08757 0.08300 0.00074 0.05207 -0.14238 -0.07701 -0.04358 0.04864 -0.07252 0.00932 -0.16327 0.15467 -0.00041 0.09703 0.06913 0.03683 -0.00786 -0.00801 -0.00007 0.02074 0.00001 -0.00000 -0.07895 0.00023 -0.01116 0.11455 0.07818 -0.11390 0.00235 -0.01779 0.00529 -0.00779 0.01314 -0.00546 -0.26436 -0.20176 0.06664 -0.07691 -0.03186 -0.01295 -0.07248 0.10792 -0.01453 0.07448 -0.20256 -0.08589 -0.03268 0.03678 -0.05939 0.00609 -0.13514 0.20109 0.00840 0.13871 0.09849 0.03809 0.01503 0.00788 -0.00010 0.03080 0.00001 0.00009 0.15269 0.00009 0.15423 0.49166 -0.02031 0.01889 -0.00004 -0.00277 0.00011 -0.00316 -0.14227 -0.00349 -0.18755 -0.08548 -0.00705 0.01900 0.00111 0.00748 -0.00133 0.04386 0.28173 0.04670 -0.03240 0.01207 0.00298 -0.00945 0.00215 -0.00412 -0.00251 0.08163 -0.15672 0.08734 0.01028 -0.01002 0.00219 -0.00357 0.00436 -0.00032 0.00781 0.00191 0.00016 0.00287 0.00245 0.00030 -0.00139 0.00285 0.00375 0.00018 0.00697 0.00173 -0.00059 0.00244 -0.00189 0.00025 -0.00623 0.00736 -0.00306 0.00117 -0.00547 -0.00134 0.00140 -0.00202 -0.00375 -0.00261 -0.01224 0.01636 0.00221 0.00215 0.00395 0.00097 0.00149 0.00146 -0.00948 -0.00392 0.00166 -0.00395 0.00224 -0.00017 0.00414 0.00103 0.00113 0.00146 0.00268 -0.00069 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 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 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 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 7 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 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 16 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 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 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|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 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|7 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 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|16 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 1.10434 0.88489 0.17383 0.23131 0.23426 0.74145 0.44167 0.54873 0.55631 0.50455 0.12617 0.33493 0.34135 0.12322 -0.02193 0.01539 0.00747 0.00997 0.01218 0.00811 0.01551 0.01042 1.10427 0.88483 0.23618 0.20222 0.20662 0.74514 0.53522 0.48915 0.51728 0.42774 0.10691 0.10977 0.29280 -0.89498 0.11730 0.00043 0.00713 0.01057 0.01720 0.01451 0.02443 0.02726 1.10454 0.88449 0.24548 0.20886 0.17475 0.77435 0.54816 0.49424 0.44460 0.54608 0.14239 0.18507 0.26028 0.24958 0.18188 0.09101 0.06159 0.01038 0.01197 0.01335 0.02500 0.01523 1.09542 0.89592 0.25655 0.25589 0.27306 0.87522 0.59250 0.59129 0.62282 0.61949 0.31416 0.33571 0.45926 -0.21090 -0.05723 -0.11771 -0.07375 0.00773 0.00993 0.00717 0.01451 0.01478 1.09594 0.89536 0.20807 0.28351 0.24142 0.93591 0.50450 0.63417 0.55700 0.81743 0.09939 0.30304 0.35911 -0.00092 0.13347 0.06338 0.01609 0.00750 0.01438 0.00805 0.00932 0.02179 1.09559 0.89572 0.27233 0.25103 0.24744 0.89583 0.62395 0.57669 0.57398 0.70943 0.32208 0.29292 0.43062 -0.44385 0.18314 -0.05439 -0.02447 0.00677 0.00775 0.00655 0.01433 0.01241 1.13261 0.85481 0.14717 0.14251 0.15624 0.62745 0.35481 0.32210 0.31217 0.16414 0.05879 0.10226 0.12586 -0.08781 0.01128 0.00265 0.00159 0.08009 0.05601 0.08098 0.04521 0.04912 0.18808 0.42964 -0.00037 0.00157 0.03531 0.01512 0.00624 0.25733 0.60686 0.19592 -0.02274 0.00716 0.00463 0.00171 0.26928 0.46841 0.01615 -0.00981 0.00571 0.00864 0.00776 0.26856 0.46677 0.01145 0.00311 0.00293 0.01221 0.00711 0.26925 0.46846 0.01616 -0.00982 0.00516 0.00502 0.01192 1.07784 0.91686 0.40937 0.37235 0.39873 1.07579 0.81194 0.76148 0.79905 0.87524 0.61969 0.49893 0.57683 -0.16766 0.02514 -0.00277 0.03938 0.00048 0.00030 0.00134 0.00091 0.00070 1.07784 0.91686 0.40764 0.41155 0.36125 1.07579 0.80954 0.81570 0.74722 0.87522 0.61438 0.62532 0.45578 -0.16759 0.02462 0.02969 0.00745 0.00183 0.00103 0.00073 0.00009 0.00008 1.10456 0.88324 0.22544 0.23235 0.20043 0.78238 0.46245 0.46396 0.45709 0.35945 0.15078 0.15222 0.24192 0.48949 0.20763 0.13464 0.06969 0.01244 0.01245 0.01263 0.01902 0.01383 1.09603 0.89483 0.24692 0.25779 0.22831 0.94217 0.53565 0.55337 0.50864 0.96343 0.33165 0.32710 0.35322 0.04667 -0.05024 -0.03791 -0.02245 0.00555 0.00588 0.00670 0.01029 0.00850 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C N N N B H H H H H F F C N -0.404146 0.818013 -0.673269 0.218164 -0.207912 0.104155 0.259968 0.324418 -0.050869 0.233867 0.227858 0.233839 -0.091926 -0.092003 -0.688075 -0.212081 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 36 37 38 39 40 41 42 43 44 45 O O O O O V V V V V -0.461336 -0.453861 -0.431899 -0.397971 -0.388699 -0.019526 0.034505 0.035853 0.049565 0.057798 2.320896 1.886744 1.753478 1.929147 1.566323 1.888371 0.174594 1.846327 1.332732 0.505466 5.970129345041D+02 4.9237 5.4558 -2.7368 7.8421 -73.9491 -86.8161 -70.0128 -8.1721 3.2144 10.4990 2.9769 -9.8901 6.9132 -8.1721 3.2144 10.4990 227.1926 381.5188 -136.6678 85.0491 160.7984 -70.6630 72.8694 120.2483 -72.4855 -3.0936 -1797.1627 -1875.9117 -475.3388 -541.9097 222.0320 -441.9471 422.8408 178.4677 366.7862 -745.2875 -420.1540 -400.6431 183.3714 32.3332 -142.0051 0 -598.9552761 7.335E-9 1.61E-6 2.2132498,-7.35307,5.1398202,-6.0757692,2.3898024,7.8057242 C01 [X(C4H5B1F2N4)] 1.9371149 2.1464777 -1.0767471 0.000001956 -0.000003137 0.000000391 -0.000000032 -0.000001358 -0.000000016 -0.000000375 0.000001101 0.000000122 0.000000942 -0.000000766 0.000000247 0.000001605 -0.000000054 -0.000000146 0.000000848 0.000001167 -0.000000387 -0.000001337 0.000002323 -0.000000697 0.000000939 0.000002555 -0.000000827 0.000000045 0.000003069 -0.000000909 0.000000391 -0.000003132 0.000000745 0.000002145 -0.000002419 0.000000765 0.000001162 -0.000003099 0.000001281 -0.000002126 0.000002676 -0.000000645 -0.000001575 0.000002925 -0.000000696 -0.000002638 0.000000548 0.000000167 -0.000001950 -0.000002400 0.000000605 152.8774064 AuxInfo=1/0/N:1,15,2,3,7,13,14,16,6,5,4/E:(6,7)/CRV:2.2,3.3,4.3,5.4,8.1,10.2/rA:16nCC3C3NN2NB4HHHHHFFC2N1/rB:;s2;s1s2;s4;s3s5;s3;s6;s7;s1;s1;s1;s7;s7;s2;s15;/rC:1.6165,-.088,-.0575;-.2494,-1.6356,.6992;-1.6198,-1.5596,.6047;.2269,-.4974,.1068;-.7548,.253,-.335;-1.8428,-.3931,-.0305;-3.0582,-2.2363,.9131;-3.1433,-.526,-.0089;-3.8334,-1.176,.3138;2.144,-.8341,-.6504;1.6128,.8691,-.572;2.0814,.0114,.9226;-3.3677,-3.3582,.1969;-3.4451,-2.2693,2.2234;.6146,-2.6102,1.2559;1.3353,-3.3883,1.7015; Gaussian 16 GINC-IRENE3528 ZOUBRITL MeQCNBF2 TS1 ES64L-G16RevC.01 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 0 0 152.8774064 AuxInfo=1/0/N:1,15,2,3,7,13,14,16,6,5,4/E:(6,7)/CRV:2.2,3.3,4.3,5.4,8.1,10.2/rA:16nCC3C3NN2NB4HHHHHFFC2N1/rB:;s2;s1s2;s4;s3s5;s3;s6;s7;s1;s1;s1;s7;s7;s2;s15;/rC:1.6165,-.088,-.0575;-.2494,-1.6356,.6992;-1.6198,-1.5596,.6047;.2269,-.4974,.1068;-.7548,.253,-.335;-1.8428,-.3931,-.0305;-3.0582,-2.2363,.9131;-3.1433,-.526,-.0089;-3.8334,-1.176,.3138;2.144,-.8341,-.6504;1.6128,.8691,-.572;2.0814,.0114,.9226;-3.3677,-3.3582,.1969;-3.4451,-2.2693,2.2234;.6146,-2.6102,1.2559;1.3353,-3.3883,1.7015; MeQCNBF2 TS1 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 R15 R16 R17 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 8 15 4 10 11 12 3 4 15 6 7 5 6 8 9 13 14 9 16 1.4579 1.0892 1.0866 1.0893 1.3758 1.3687 1.4164 1.3469 1.6193 1.3122 1.3015 1.3074 1.4437 1.3665 1.3665 1.0014 1.1504 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 4 4 4 10 10 11 3 3 4 2 2 6 1 1 2 4 3 3 5 3 3 3 9 9 13 6 7 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 9 10 11 12 11 12 12 4 15 15 6 7 7 2 5 5 6 5 8 8 9 13 14 13 14 14 9 8 109.3047 107.3082 109.3346 110.3145 110.2155 110.3056 105.72 132.2688 122.0112 104.1941 148.0688 107.737 127.8767 120.9643 111.159 105.2361 113.6907 93.9499 152.3593 95.2195 116.3851 116.3725 105.2956 105.2926 114.7448 139.1791 103.9145 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 2 2 15 15 16 16 12 12 -1 -2 178.8571 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.4066 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 10 10 11 11 12 12 4 4 15 15 3 3 15 15 2 2 7 7 2 2 2 6 6 6 1 2 4 4 3 5 3 13 14 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 7 7 7 8 4 4 4 4 4 4 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 6 6 8 8 9 9 9 9 2 5 2 5 2 5 6 7 6 7 1 5 1 5 5 8 5 8 9 13 14 9 13 14 6 6 3 8 9 9 8 8 8 7 60.3605 -119.6777 179.9947 -0.0436 -60.3652 119.5966 0.0052 -179.915 -179.9731 0.1066 179.9511 -0.0138 -0.0678 179.9673 0.0049 -179.9533 179.9606 0.0024 179.9199 -70.1413 69.9879 0.001 109.9399 -109.931 -179.9512 0.0164 -0.0133 179.897 -0.0099 -179.9275 -0.0051 -119.1895 119.1652 0.0112 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.05030 0.00042 0.00256 0.00380 0.00908 0.01035 0.01684 0.02396 0.04624 0.05171 0.05291 0.05370 0.05935 0.05971 0.07141 0.07789 0.08504 0.09409 0.11268 0.12934 0.13550 0.14013 0.14176 0.15734 0.18309 0.20105 0.20555 0.23291 0.26377 0.31580 0.32650 0.34876 0.35126 0.35900 0.36530 0.38156 0.39647 0.43366 0.47805 0.50120 0.57940 1.27854 R12 R16 R13 A19 A18 1 0.64717 -0.56030 0.26811 0.21559 -0.16199 A26 A11 A23 A24 D21 Angle between quadratic step and forces= 82.11 degrees. 1 2 0.00014972 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.75505 2.05833 2.05346 2.05853 2.59982 2.58640 2.67666 2.54519 3.06010 2.47971 2.45949 2.47070 2.72824 2.58233 2.58240 1.89241 2.17398 1.90773 1.87288 1.90825 1.92535 1.92362 1.92520 1.84516 2.30853 2.12950 1.81853 2.58429 1.88037 2.23187 2.11123 1.94009 1.83672 1.98428 1.63974 2.65917 1.66189 2.03130 2.03108 1.83775 1.83770 2.00268 2.42913 1.81365 3.12165 3.14869 1.05349 -2.08877 3.14150 -0.00076 -1.05357 2.08735 0.00009 -3.14011 -3.14112 0.00186 3.14074 -0.00024 -0.00118 3.14102 0.00009 -3.14078 3.14091 0.00004 3.14019 -1.22420 1.22152 0.00002 1.91881 -1.91866 -3.14074 0.00029 -0.00023 3.13979 -0.00017 -3.14033 -0.00009 -2.08025 2.07983 0.00019 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00036 0.00043 0.00037 0.00044 0.00037 0.00044 0.00000 -0.00001 -0.00001 -0.00003 0.00006 -0.00000 0.00007 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00005 0.00000 -0.00000 0.00001 -0.00001 -0.00002 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00036 0.00043 0.00037 0.00044 0.00037 0.00044 0.00000 -0.00001 -0.00001 -0.00003 0.00006 -0.00000 0.00007 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00005 0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 2.75505 2.05833 2.05346 2.05853 2.59982 2.58640 2.67666 2.54519 3.06010 2.47971 2.45949 2.47070 2.72824 2.58233 2.58240 1.89241 2.17398 1.90773 1.87288 1.90824 1.92535 1.92362 1.92520 1.84516 2.30854 2.12948 1.81853 2.58429 1.88037 2.23186 2.11124 1.94009 1.83672 1.98428 1.63973 2.65917 1.66189 2.03130 2.03109 1.83775 1.83770 2.00268 2.42913 1.81365 3.12163 3.14870 1.05385 -2.08834 -3.14132 -0.00032 -1.05320 2.08779 0.00009 -3.14012 -3.14114 0.00184 3.14080 -0.00024 -0.00111 3.14103 0.00009 -3.14078 3.14091 0.00004 3.14021 -1.22418 1.22153 0.00002 1.91881 -1.91866 -3.14080 0.00029 -0.00023 3.13980 -0.00018 -3.14034 -0.00009 -2.08025 2.07983 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000754 0.000150 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.488255e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 8 15 4 10 11 12 3 4 15 6 7 5 6 8 9 13 14 9 16 1.4579 1.0892 1.0866 1.0893 1.3758 1.3687 1.4164 1.3469 1.6193 1.3122 1.3015 1.3074 1.4437 1.3665 1.3665 1.0014 1.1504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 4 4 4 10 10 11 3 3 4 2 2 6 1 1 2 4 3 3 5 3 3 3 9 9 13 6 7 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 9 10 11 12 11 12 12 4 15 15 6 7 7 2 5 5 6 5 8 8 9 13 14 13 14 14 9 8 109.3047 107.3082 109.3346 110.3145 110.2155 110.3056 105.72 132.2688 122.0112 104.1941 148.0688 107.737 127.8767 120.9643 111.159 105.2361 113.6907 93.9499 152.3593 95.2195 116.3851 116.3725 105.2956 105.2926 114.7448 139.1791 103.9145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 2 15 16 12 -1 178.8571 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 10 10 11 11 12 12 4 4 15 15 3 3 15 15 2 2 7 7 2 2 2 6 6 6 1 2 4 4 3 5 3 13 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 7 7 7 4 4 4 4 4 4 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 6 6 8 8 9 9 9 2 5 2 5 2 5 6 7 6 7 1 5 1 5 5 8 5 8 9 13 14 9 13 14 6 6 3 8 9 9 8 8 8 60.3605 -119.6777 -180.0053 -0.0436 -60.3652 119.5966 0.0052 -179.915 -179.9731 0.1066 179.9511 -0.0138 -0.0678 179.9673 0.0049 -179.9533 179.9606 0.0024 179.9199 -70.1413 69.9879 0.001 109.9399 -109.931 -179.9512 0.0164 -0.0133 179.897 -0.0099 -179.9275 -0.0051 -119.1895 119.1652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 2.539475 0.000000 3.616247 1.375764 0.000000 1.457909 1.368665 2.187760 0.000000 2.411629 2.211711 2.217341 1.312205 0.000000 3.472802 2.148366 1.346859 2.076879 1.301504 0.000000 5.235460 2.880348 1.619335 3.803414 3.613881 2.401074 0.000000 4.780111 3.179240 1.940624 3.372297 2.533411 1.307437 1.944869 0.000000 5.569773 3.633882 2.265377 4.121794 3.455529 2.166533 1.443721 1.001421 0.000000 1.089220 2.862170 4.033301 2.088504 3.111899 4.058732 5.610169 5.334964 6.064285 0.000000 1.086645 3.370056 4.211042 2.061298 2.457902 3.718566 5.802406 4.988390 5.884573 1.785783 0.000000 1.089327 2.862713 4.033352 2.088958 3.111855 4.058517 5.609673 5.334233 6.063455 1.786908 1.785774 0.000000 5.966595 3.597702 2.540939 4.594875 4.488937 3.341968 1.366510 2.848523 2.234402 6.121063 6.577719 6.447746 0.000000 5.964909 3.596888 2.540800 4.593833 4.488305 3.341785 1.366548 2.848350 2.234388 6.446448 6.576218 6.118549 2.301762 0.000000 3.015015 1.416427 2.553504 2.436139 3.550211 3.551006 3.707729 4.479485 4.767546 3.021217 4.055051 3.022531 4.188032 4.187345 0.000000 3.750375 2.566705 3.644170 3.482702 4.666360 4.698108 4.610033 5.583624 5.791044 3.565060 4.834427 3.566772 4.937925 4.937384 1.150418 0.000000 1.6526115 0.7884390 0.5995579 1 -598.955276083 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111 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=1564827873. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.86D-14 1.96D-09 XBig12= 4.75D+01 3.19D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.86D-14 1.96D-09 XBig12= 8.68D+00 6.61D-01. 48 vectors produced by pass 2 Test12= 1.86D-14 1.96D-09 XBig12= 3.83D-01 9.41D-02. 48 vectors produced by pass 3 Test12= 1.86D-14 1.96D-09 XBig12= 5.28D-03 1.27D-02. 48 vectors produced by pass 4 Test12= 1.86D-14 1.96D-09 XBig12= 6.05D-05 1.54D-03. 48 vectors produced by pass 5 Test12= 1.86D-14 1.96D-09 XBig12= 4.23D-07 9.97D-05. 48 vectors produced by pass 6 Test12= 1.86D-14 1.96D-09 XBig12= 2.86D-09 6.23D-06. 21 vectors produced by pass 7 Test12= 1.86D-14 1.96D-09 XBig12= 1.80D-11 4.82D-07. 3 vectors produced by pass 8 Test12= 1.86D-14 1.96D-09 XBig12= 1.01D-13 4.31D-08. 1 vectors produced by pass 9 Test12= 1.86D-14 1.96D-09 XBig12= 5.88D-16 4.34D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 361 with 51 vectors. Isotropic polarizability for W= 0.000000 98.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 36 37 38 39 40 41 42 43 44 45 O O O O O V V V V V -0.461336 -0.453861 -0.431899 -0.397971 -0.388699 -0.019526 0.034505 0.035853 0.049565 0.057798 2.320895 1.886746 1.753478 1.929147 1.566323 1.888371 0.174594 1.846327 1.332735 0.505464 5.970129357531D+02 PT16489.900S Fri Mar 5 11:40:42 2021 -14.47669 -10.40769 -10.36865 -10.36716 -10.35400 -6.95104 -1.30507 -1.28667 -1.27647 -1.09137 -1.05462 -0.98739 -0.90157 -0.82106 -0.76646 -0.74143 -0.65748 -0.65027 -0.62661 -0.59697 -0.59340 -0.57847 -0.55479 -0.55070 -0.53822 -0.50178 -0.49816 -0.49748 -0.48998 -0.48395 -0.46134 -0.45386 -0.43190 -0.39797 -0.38870 -0.01953 0.03450 0.03585 0.04957 0.05780 0.06216 0.06986 0.07823 0.08303 0.08571 0.08722 0.10974 0.11253 0.11556 0.12488 0.13158 0.14119 0.14385 0.15570 0.16218 0.16240 0.16959 0.17512 0.18563 0.18575 0.19514 0.20012 0.20313 0.21346 0.21905 0.22741 0.23283 0.24087 0.25486 0.25919 0.27263 0.27391 0.27601 0.29091 0.29720 0.29908 0.30376 0.30572 0.31907 0.32567 0.33155 0.34053 0.34724 0.35442 0.36173 0.37469 0.37616 0.38468 0.39802 0.40803 0.41975 0.42133 0.42652 0.45306 0.45507 0.45535 0.46305 0.47420 0.48851 0.50529 0.51251 0.53200 0.54701 0.56207 0.57241 0.58176 0.60793 0.61511 0.62072 0.64462 0.65903 0.67681 0.68621 0.69061 0.70357 0.72776 0.73956 0.74505 0.75038 0.78680 0.82345 0.83681 0.84583 0.85524 0.86777 0.89101 0.90600 0.92389 0.93817 0.94240 0.96119 0.96925 0.99691 1.00681 1.01290 1.04000 1.05403 1.07987 1.08690 1.09386 1.15455 1.18693 1.19987 1.25896 1.27394 1.29997 1.31604 1.32310 1.33235 1.35045 1.36386 1.38332 1.39027 1.42772 1.43608 1.45863 1.48291 1.49226 1.51284 1.53347 1.53428 1.54655 1.56965 1.57336 1.59815 1.61163 1.64328 1.64843 1.66901 1.68979 1.70182 1.73550 1.76987 1.79043 1.80362 1.84479 1.88532 1.90821 1.93996 1.98359 2.01839 2.04182 2.06718 2.07482 2.09534 2.11648 2.15195 2.18170 2.18615 2.19451 2.19618 2.23114 2.31965 2.33969 2.37754 2.42476 2.47200 2.52512 2.53665 2.56492 2.58511 2.61283 2.62442 2.64777 2.68234 2.68276 2.73934 2.76629 2.79126 2.80148 2.82689 2.83825 2.92147 2.93177 2.99398 3.01065 3.01670 3.04774 3.08994 3.09466 3.11535 3.17570 3.19921 3.22360 3.30385 3.40250 3.53217 3.57505 3.73020 3.74726 3.78744 3.84507 3.88070 3.89311 3.90321 3.92266 3.97303 3.98226 3.99444 4.06338 4.08704 4.10065 4.11300 4.13185 4.17329 4.23622 4.33243 4.36745 4.58030 4.68511 4.69071 4.70315 4.90498 5.08726 5.70845 6.42593 6.43119 6.49426 6.49802 6.60485 6.67827 14.76275 23.77327 24.03499 24.19641 24.62273 35.49608 35.63898 35.68710 36.00564 66.95089 66.99296 36 37 38 39 40 41 42 43 44 45 O|O|O|O|O|V|V|V|V|V -0.46134 -0.45386 -0.43190 -0.39797 -0.38870 -0.01953 0.03450 0.03585 0.04957 0.05780 0.00127 0.00334 -0.00000 -0.00242 0.00000 -0.00003 0.02462 0.00001 -0.00060 0.00928 0.00207 0.00561 -0.00000 -0.00392 0.00000 -0.00005 0.03990 0.00002 -0.00050 0.01512 -0.00147 0.03041 0.00275 -0.02527 -0.00007 -0.00009 -0.01907 -0.00016 -0.01985 -0.01318 -0.02051 -0.00675 -0.03671 -0.00702 0.00122 0.00053 -0.00307 0.00257 -0.00457 -0.00605 0.01096 0.00478 -0.06839 0.00275 0.00225 0.00105 0.00086 0.00472 0.00168 0.00273 -0.00564 -0.01824 -0.00000 0.01210 -0.00001 0.00017 -0.10710 -0.00002 -0.01448 -0.04355 -0.00273 0.05360 0.00400 -0.03819 -0.00013 -0.00054 -0.03423 0.00012 -0.02700 -0.01989 -0.03024 -0.01047 -0.05334 -0.01163 0.00206 0.00587 -0.00703 -0.00064 -0.00428 -0.00698 0.01613 0.00767 -0.09938 0.00471 0.00380 0.01105 0.00237 -0.00132 0.00122 0.00299 -0.01217 -0.06262 0.00009 0.00145 0.00005 0.00020 -0.70823 -0.00064 0.19199 -0.28617 0.00151 0.04830 0.00347 -0.02752 0.00004 0.00025 0.14229 -0.00176 -0.15207 0.03462 -0.03151 -0.00215 -0.04683 -0.00519 -0.00046 -0.00360 0.05152 0.02659 -0.09710 -0.00872 0.01699 0.00304 -0.08724 0.00167 -0.00077 -0.00660 -0.02201 0.04865 0.04620 0.00602 0.01793 -0.07619 0.00026 -0.07735 0.00010 0.00065 -7.49350 -0.00181 1.39226 -3.79116 -0.00854 0.01262 -0.00085 0.01986 0.00022 0.00132 0.23282 -0.00517 -0.23278 0.50722 -0.00657 -0.01103 0.01042 0.00848 -0.00323 -0.01716 0.00425 0.07328 -0.13996 -0.37396 0.00321 0.00650 0.01951 -0.00378 -0.00590 -0.03163 0.00614 0.13383 0.06581 0.22121 0.00009 0.00326 -0.00329 -0.00123 0.00195 0.00072 0.00441 -0.00595 0.00199 -0.00133 0.00120 -0.00033 -0.02017 -0.00119 0.00213 -0.02393 0.00062 0.00557 0.00251 0.00155 0.00209 0.00056 0.00100 -0.00113 -0.00133 -0.00234 0.00282 0.00497 -0.00441 -0.00232 0.00282 -0.00492 -0.00029 0.00041 0.00095 0.00232 -0.00370 -0.00384 -0.00880 -0.00051 -0.00212 -0.00021 -0.01096 0.00244 0.00125 -0.01274 -0.00212 0.00262 -0.00541 -0.00265 -0.01431 -0.00602 -0.00001 -0.00399 -0.00001 0.00000 0.01049 -0.00003 -0.00014 -0.01213 -0.02355 -0.00996 -0.00001 -0.00637 -0.00001 0.00000 0.01781 -0.00005 -0.00020 -0.02013 -0.05987 0.03049 -0.00147 -0.00417 -0.00520 0.00414 -0.00452 0.00138 0.02652 -0.00341 -0.00616 0.03550 0.02034 0.00402 0.07118 -0.05691 0.00266 -0.01960 0.02798 0.00387 0.00095 -0.01783 0.03787 -0.00218 0.13265 -0.10604 -0.00164 -0.03650 -0.01402 -0.00220 0.07102 0.03560 0.00003 0.01485 0.00004 -0.00000 -0.07327 0.00019 -0.00835 0.06615 -0.09059 0.04592 -0.00240 -0.00356 -0.00846 0.00648 -0.00080 0.00225 0.02698 0.00415 -0.00749 0.06027 0.03322 0.00454 0.11566 -0.08914 0.00127 -0.03144 0.04279 0.00423 0.00045 -0.03051 0.06183 -0.00234 0.21554 -0.16606 -0.00076 -0.05860 -0.02199 -0.00207 0.06437 0.06268 -0.00007 0.09250 -0.00005 0.00008 0.00804 0.00037 -0.16159 0.29689 -0.03697 0.06382 -0.00149 -0.05237 -0.00834 0.01133 -0.18267 0.00433 0.49643 -0.18430 0.01918 0.06013 0.02266 0.05582 0.11579 -0.15661 0.13347 -0.06872 0.17062 0.19408 -0.01176 -0.02974 0.04273 -0.03180 0.21578 -0.29203 -0.07897 -0.12859 -0.07224 -0.11145 -0.23840 -0.04650 0.00038 0.17370 0.00026 0.00170 7.81097 0.00495 -8.62302 21.23853 -0.00991 0.62952 -0.00190 0.12087 -0.00191 0.01183 0.56400 0.00065 8.12303 -7.39458 -0.00783 -0.27641 0.01844 0.00421 0.03082 -0.14692 -0.95435 -0.12237 -2.22851 2.16823 0.00380 0.17299 0.03474 0.00252 0.05806 -0.27252 0.53296 -0.23724 1.51455 -1.45544 -0.00297 0.00295 -0.01489 -0.00190 -0.00788 -0.02413 0.00242 -0.00040 -0.00791 -0.00528 0.00816 -0.00332 0.01412 0.00629 -0.01490 -0.00911 -0.00076 -0.03963 0.01034 0.00371 0.00736 -0.00657 0.01240 -0.00007 0.00493 0.01776 0.00235 -0.00257 0.02308 0.00956 0.01625 -0.01435 -0.00970 0.00422 -0.00337 -0.01319 -0.00121 0.00285 0.04586 0.02234 -0.01389 0.00502 0.00673 -0.01115 -0.00838 -0.00619 0.00090 -0.02120 -0.01584 -0.00493 0.02285 0.00174 0.00000 0.01166 0.00001 0.00001 0.00212 0.00002 -0.01494 -0.00897 0.03692 0.00246 0.00000 0.01888 0.00002 0.00002 0.00363 0.00003 -0.02398 -0.01414 0.12049 -0.01489 0.00275 0.04724 -0.00446 -0.00234 0.00138 -0.00586 0.03567 0.02136 0.04994 0.06333 -0.03857 0.07829 0.06117 0.03194 -0.00088 0.08093 -0.01987 -0.00932 -0.02217 -0.03460 -0.07166 -0.04012 0.11400 0.05946 0.00057 0.15054 0.01216 0.00573 -0.10075 -0.00113 -0.00001 -0.04758 -0.00006 -0.00005 -0.01512 -0.00009 0.06661 0.03027 0.15994 -0.02067 0.00459 0.07046 -0.00743 -0.00388 -0.00817 -0.00908 0.03851 0.03878 0.07035 0.09824 -0.06410 0.12032 0.10201 0.05308 0.00075 0.12560 -0.02532 -0.02395 -0.03162 -0.05358 -0.11911 -0.06172 0.19009 0.09882 -0.00067 0.23364 0.01523 0.01424 -0.13872 0.03371 0.00017 -0.18638 0.00004 -0.00018 -0.18889 -0.00040 0.51679 0.16936 0.13091 -0.00940 0.00342 0.00731 -0.00549 -0.00557 -0.02439 -0.01866 0.37931 -0.19467 0.04620 0.04976 -0.04540 0.08445 0.07637 0.07383 -0.06003 0.25038 -0.06449 0.07971 -0.01976 -0.02707 -0.08462 -0.04497 0.14236 0.13767 0.03142 0.46554 0.04987 -0.05084 0.11412 1.04929 -0.00079 0.20918 0.00041 0.00189 -4.04485 -0.01244 14.52086 -15.66324 0.16881 0.14439 0.00035 -0.01369 0.00085 -0.00473 1.59295 -0.02391 6.00755 -11.03566 -0.04794 0.08937 -0.01170 -0.01038 -0.01248 0.05818 -0.19885 0.23784 0.00373 0.16550 0.03234 -0.04226 -0.02259 0.00507 -0.02352 0.10830 0.16869 0.44352 0.23313 -0.51872 -0.00114 -0.00036 0.01710 -0.00291 -0.00253 -0.01514 0.00418 0.01480 0.00755 -0.00549 0.00156 0.00134 0.00577 -0.00443 0.01666 -0.01784 -0.00130 0.00172 -0.00781 0.00029 -0.00129 -0.00416 -0.01263 -0.00459 0.00315 0.01026 0.00100 -0.01117 0.00486 0.00226 0.00053 -0.00465 0.00940 -0.00184 -0.00277 -0.00731 -0.00607 0.00843 -0.00784 0.01243 -0.00267 -0.00260 0.00400 0.00867 0.00875 -0.01034 0.00140 0.00172 0.01281 0.00094 0.00670 0.00707 0.00000 0.01529 -0.00001 0.00002 -0.00262 -0.00002 0.02556 0.00749 0.01084 0.01164 0.00001 0.02514 -0.00002 0.00003 -0.00412 -0.00003 0.04214 0.01203 0.00383 0.00634 -0.00644 0.05112 0.00027 -0.00582 0.00834 0.00168 -0.00267 0.01136 0.03988 -0.05683 0.08603 -0.01248 -0.00416 0.07850 0.00277 -0.02291 0.03943 0.02883 -0.02124 0.03082 0.16021 0.00879 -0.00784 0.14623 -0.00111 -0.04283 -0.02129 -0.01499 -0.03350 -0.03631 -0.00001 -0.08232 0.00006 -0.00009 0.00616 0.00011 -0.13375 -0.03087 0.00524 0.01336 -0.01006 0.08071 0.00043 -0.00890 0.01000 0.00255 -0.00530 0.01139 0.05690 -0.08855 0.13442 -0.02084 -0.00661 0.12009 0.00361 -0.03503 0.05642 0.04565 -0.03031 0.04816 0.25031 0.01449 -0.01246 0.22370 -0.00145 -0.06550 -0.03052 -0.02400 -0.04601 -0.09154 0.00002 -0.13602 0.00010 -0.00015 0.05493 0.00033 -0.44639 -0.19247 -0.00087 0.05751 -0.00986 0.08217 0.00051 -0.01259 0.12705 0.00395 -0.03264 0.12833 0.06434 -0.03433 0.13147 -0.01377 -0.00841 0.16967 0.03634 -0.04965 0.09969 0.06082 -0.03455 0.02081 0.24492 0.01075 -0.01586 0.31603 -0.01439 -0.09295 -0.05491 -0.02750 -0.02787 0.17554 0.00029 -0.21147 0.00052 0.00076 0.12848 0.00118 -0.69075 -0.98117 0.02744 -0.05495 -0.00063 0.09924 0.00108 -0.01087 1.86966 0.00568 -0.65237 0.93023 0.03849 0.09710 0.00474 0.02270 -0.01826 0.14634 0.42009 -0.07070 0.51175 -0.06560 -0.01959 -0.05431 0.00909 -0.00830 -0.03442 0.27136 -0.15076 -0.13018 -0.30078 0.07255 -0.00021 0.00480 0.00079 -0.00163 0.01756 0.00028 0.00419 -0.01559 -0.00366 -0.00203 -0.00099 -0.00056 -0.00932 -0.00161 0.00515 0.01171 -0.00024 -0.01077 0.00186 0.00104 -0.00199 -0.00524 -0.00129 -0.00115 -0.01302 0.00065 0.00481 0.01112 -0.00687 -0.00505 -0.00245 -0.01524 0.00119 0.00104 0.00970 -0.00075 -0.00086 -0.00815 -0.00250 -0.00300 0.00176 -0.00049 -0.00494 0.00334 0.00370 0.00628 -0.00035 -0.00658 -0.00291 -0.00168 0.00342 -0.03214 0.00001 -0.02123 0.00002 -0.00001 0.00936 0.00003 0.00066 -0.00330 0.00563 -0.05212 0.00001 -0.03447 0.00004 -0.00002 0.01553 0.00005 0.00118 -0.00561 0.04738 0.03361 -0.00059 -0.02758 0.00517 0.00554 -0.00195 -0.00449 0.02870 0.00661 0.03385 0.14454 0.00848 0.04273 -0.07023 -0.07590 -0.00637 0.06160 -0.02753 -0.01156 -0.01631 -0.07628 0.01593 -0.02421 -0.13058 -0.14130 0.00332 0.11455 0.01597 0.00641 -0.02106 0.14309 -0.00003 0.09969 -0.00010 0.00006 -0.05247 -0.00015 -0.00438 0.02288 0.07265 0.05042 -0.00091 -0.04210 0.00806 0.00841 -0.00291 -0.00668 0.04336 0.00993 0.05423 0.21429 0.01301 0.06045 -0.10964 -0.11518 -0.00742 0.09176 -0.04378 -0.01676 -0.02625 -0.11306 0.02441 -0.03440 -0.20387 -0.21441 0.00384 0.17062 0.02529 0.00931 -0.02824 0.29420 -0.00004 0.16818 -0.00030 -0.00001 -0.07587 -0.00022 -0.00624 0.06270 0.04245 0.03271 -0.00089 -0.00945 0.00768 0.01158 -0.01125 -0.01041 0.07700 0.05499 0.03844 0.14383 0.01206 0.04678 -0.10457 -0.15826 -0.03467 0.14183 -0.04745 -0.05324 -0.01896 -0.07593 0.02261 -0.02576 -0.19459 -0.29477 0.01807 0.26391 0.02865 0.03059 0.39795 -0.43179 -0.00011 -0.03524 -0.00136 -0.00294 2.88121 -0.00131 -0.14162 -1.38725 -0.10922 0.04686 0.00009 0.05137 -0.00000 0.00726 -0.57226 -0.00921 -0.45564 1.01226 -0.05625 0.08499 -0.00138 0.00703 0.00055 -0.09770 -0.45386 0.13596 0.02918 -0.06042 0.02591 -0.04381 -0.00254 -0.00171 0.00057 -0.18297 0.22139 0.25261 -0.03320 0.07192 -0.00012 0.00580 0.00419 0.00335 -0.01107 -0.00003 0.00112 0.00025 -0.00016 -0.00345 0.00329 0.00106 0.02239 -0.00616 0.00127 0.00948 -0.00100 0.01564 -0.00121 0.00019 0.00388 0.01136 -0.00157 0.00066 0.00853 0.00072 0.00036 0.00095 -0.00006 0.00021 0.00590 0.00526 0.00065 -0.00598 -0.00646 -0.00078 -0.00161 -0.00105 -0.00003 0.00624 -0.00581 -0.00276 0.01218 0.01059 0.00006 0.00506 0.00159 0.00836 0.00230 0.00051 -0.01766 -0.00038 -0.00000 0.02958 -0.00004 0.00001 -0.00048 -0.00003 0.00660 -0.00304 -0.02875 -0.00060 -0.00001 0.04821 -0.00006 0.00002 -0.00081 -0.00006 0.01085 -0.00520 -0.06871 -0.04465 0.00553 0.11406 0.00055 -0.00198 0.01062 0.00619 0.01401 -0.01103 -0.00570 -0.06370 -0.07716 -0.06657 -0.00896 0.02679 -0.00021 -0.08606 0.01538 0.02598 0.00036 0.03246 -0.14379 0.04013 -0.01682 0.04990 0.00051 -0.16042 -0.00781 -0.01429 0.08229 0.00093 0.00002 -0.14327 0.00019 -0.00007 0.00339 0.00018 -0.03340 0.01971 -0.10035 -0.07077 0.00863 0.16977 0.00091 -0.00299 0.01638 0.00946 0.02509 -0.02066 -0.00786 -0.09626 -0.12039 -0.10093 -0.01472 0.04037 -0.00022 -0.13152 0.02125 0.04315 0.00028 0.04893 -0.22434 0.06071 -0.02760 0.07522 0.00072 -0.24515 -0.01060 -0.02382 0.13758 -0.02860 0.00000 -0.23201 0.00035 0.00002 -0.02676 0.00023 -0.10603 0.02459 -0.08918 -0.07308 0.00820 0.18555 0.00061 -0.00413 0.01131 0.01419 -0.00247 0.00669 0.00441 -0.06084 -0.11490 -0.08779 -0.01016 0.05805 -0.01136 -0.19693 0.06150 0.05980 -0.00586 0.02983 -0.21408 0.05427 -0.01913 0.10809 0.00654 -0.36719 -0.03335 -0.03171 -0.21866 0.27289 -0.00062 -0.00553 0.00066 0.00126 0.05550 0.00031 -0.03099 0.06022 -0.20713 0.14443 0.00042 0.16265 0.00084 -0.00167 -0.56520 0.01486 -0.12957 1.48313 -0.11539 0.06231 -0.00487 0.06651 -0.00685 0.03649 -0.99749 -0.19885 -0.60778 1.68700 0.05395 -0.02783 -0.00941 -0.02949 -0.01304 0.06690 0.51369 -0.37279 0.32081 -0.84800 0.00244 0.00632 -0.00795 -0.00568 0.01406 0.01527 0.00253 0.00555 -0.00005 -0.00218 0.00581 0.00110 -0.00590 0.00296 -0.00932 -0.01221 0.00115 0.00543 0.00368 -0.00100 0.00212 -0.00643 0.00564 -0.00451 -0.01140 -0.01254 0.00289 -0.00384 0.00475 -0.00199 -0.00039 -0.01913 -0.00411 0.00435 0.00882 0.00975 -0.00031 0.00273 0.00700 0.00092 -0.01122 -0.00397 -0.00357 -0.00434 -0.00422 -0.00570 -0.00259 0.00320 -0.00652 0.00227 0.01971 0.00731 -0.00000 -0.00396 0.00001 -0.00000 0.00144 -0.00006 0.00692 -0.00591 0.02948 0.01103 -0.00001 -0.00605 0.00001 -0.00001 0.00232 -0.00009 0.01070 -0.00936 -0.05471 -0.01201 -0.00004 -0.05661 0.00003 -0.00040 -0.00098 -0.00096 0.02817 -0.00926 -0.05389 -0.02597 0.00078 0.03694 0.00013 0.00648 -0.00922 0.01301 -0.03231 0.03529 0.02686 0.01350 0.00143 -0.02201 0.00036 0.01206 0.00493 0.02385 0.01846 -0.01933 -0.06670 -0.02534 0.00001 0.00617 -0.00003 0.00003 -0.01433 0.00026 -0.02017 0.04876 -0.08466 -0.02098 -0.00000 -0.09295 0.00006 -0.00054 -0.00242 -0.00171 0.06024 -0.03392 -0.08681 -0.04229 0.00051 0.06390 0.00013 0.00857 -0.01475 0.02212 -0.05187 0.05019 0.04341 0.02192 0.00091 -0.03788 0.00041 0.01598 0.00786 0.04067 0.03022 -0.02831 -0.13555 -0.07983 0.00035 0.09907 -0.00011 -0.00033 -0.15238 0.00049 -0.22328 0.18728 -0.00599 -0.00634 0.00103 0.00648 -0.00072 -0.00690 0.01430 0.00375 0.09814 -0.14930 -0.03226 -0.02737 -0.01377 0.05521 0.01027 0.09773 -0.08302 -0.05751 0.02276 0.05591 0.01712 0.01437 -0.02576 -0.02934 0.01913 0.18166 0.04533 -0.10747 -0.00898 -0.03516 0.02158 -0.04422 -0.00014 -0.05358 -0.00010 -0.00066 2.67846 -0.00302 2.32657 -6.82866 0.01482 -0.01491 -0.00000 0.01299 -0.00040 -0.00029 0.16562 -0.00029 -0.00401 -0.26146 0.00873 -0.00432 0.00020 -0.01538 0.00537 0.00279 0.51373 -0.00025 0.50000 -1.27014 -0.00414 0.00173 0.00050 0.00876 0.01006 0.00540 -0.26965 0.00097 -0.26917 0.67305 0.04356 0.01758 0.00561 -0.00253 -0.00788 -0.01307 0.00118 -0.01499 0.00309 -0.00052 0.00768 -0.00391 -0.00448 0.01524 0.00991 0.00990 0.00085 0.02615 -0.00250 0.00150 0.03825 0.02055 -0.00461 -0.02651 0.00674 0.01067 0.00365 0.01328 0.00639 -0.00489 -0.02288 -0.00368 0.00359 -0.02809 -0.00528 -0.00830 0.00292 -0.01063 0.00266 -0.00526 -0.02274 0.00405 -0.00209 -0.02898 0.00492 0.00462 -0.00164 0.01317 0.00422 -0.00293 0.02694 -0.03699 0.00001 0.03851 -0.00002 0.00005 -0.00545 -0.00017 0.02159 0.00639 0.04614 -0.07609 0.00001 0.08807 -0.00005 0.00016 -0.01999 -0.00038 0.03981 0.02317 -0.04617 -0.04146 0.00015 0.13044 0.00003 0.00032 -0.14762 -0.00069 0.20513 0.31735 -0.00607 -0.00558 -0.00016 0.02223 0.00001 0.00007 1.15098 -0.00161 1.46330 -2.20942 0.01019 0.00776 0.00031 -0.02604 -0.00002 -0.00035 -0.00335 0.00042 -0.00669 0.00741 0.00762 0.00297 -0.00446 -0.01858 0.00065 0.00522 0.00258 -0.00589 0.00710 -0.00395 -0.00371 -0.00130 -0.00831 0.00899 0.00117 0.00974 -0.00151 -0.01093 -0.00407 0.00241 -0.01983 -0.05837 0.00002 0.14250 -0.00013 -0.00005 0.00054 0.00003 -0.00649 0.00927 -0.02692 -0.10267 0.00003 0.26074 -0.00026 -0.00013 -0.00247 0.00010 -0.02273 0.03883 0.00504 -0.02483 -0.00011 0.16362 -0.00017 -0.00021 0.20817 -0.00023 0.14917 -0.52711 0.01586 -0.00329 0.00015 0.04182 0.00002 -0.00005 -1.41284 0.00106 -1.09054 2.41854 -0.00030 -0.00536 0.00004 0.00722 -0.00002 -0.00011 -0.00196 -0.00004 -0.00304 0.00804 0.00303 -0.00180 -0.00059 -0.00011 0.00020 0.00158 0.00019 0.00056 0.00645 -0.00301 -0.00164 0.00076 -0.00111 0.00033 0.00037 0.00293 -0.00017 0.00112 -0.00357 0.00192 0.00688 0.01040 0.06693 -0.00660 -0.00345 0.02803 0.00159 -0.00612 -0.00277 -0.00102 0.01214 0.01840 0.10733 -0.01174 -0.00647 0.06072 0.00224 -0.01632 -0.00626 -0.00948 -0.00245 0.00539 0.04621 -0.00918 -0.01605 0.10164 0.32831 0.08152 -0.08823 0.19967 -0.00565 0.00300 0.03849 0.00007 -0.00260 0.05268 1.90839 -0.03581 -0.58721 0.64233 -0.00075 0.00105 -0.00398 -0.00081 0.00060 0.00202 0.00151 -0.00221 -0.00378 0.00146 -0.00095 0.00100 0.00397 -0.00108 0.00032 -0.00071 -0.00789 -0.00307 -0.00556 -0.00327 0.00147 0.00090 0.00082 -0.00037 0.00031 -0.00028 -0.00614 0.00052 0.00008 -0.00086 -0.02280 -0.00473 0.00004 -0.00163 0.00001 0.00001 -0.00044 -0.00005 0.00808 0.00025 -0.03190 0.00178 0.00005 -0.00202 0.00001 0.00003 -0.00185 -0.00013 0.03327 -0.00037 -0.00886 -0.00590 0.00007 -0.00642 0.00003 -0.00010 0.32146 -0.00041 0.00931 0.25720 0.00871 0.02445 0.00002 0.00205 0.00002 0.00001 2.06495 -0.00159 0.03138 1.61351 -0.00057 -0.00095 0.00017 -0.00235 0.00002 0.00003 -0.00206 -0.00012 -0.00385 -0.00002 0.00199 0.00079 -0.00226 0.00027 -0.00019 -0.00050 0.00702 0.00157 0.00239 0.00419 -0.00109 -0.00046 -0.00420 -0.00024 -0.00035 -0.00092 -0.00386 0.00293 -0.00144 -0.00225 0.00686 0.01032 -0.06694 -0.00663 0.00346 -0.02805 0.00158 0.00617 -0.00279 -0.00102 0.01211 0.01830 -0.10738 -0.01179 0.00646 -0.06076 0.00218 0.01658 -0.00627 -0.00947 -0.00244 0.00528 -0.04616 -0.00915 0.01606 -0.10213 0.32864 -0.08057 -0.08852 0.19987 -0.00569 0.00289 -0.03849 0.00009 0.00257 -0.05327 1.91051 0.03792 -0.58583 0.64135 -0.00069 0.00114 0.00379 -0.00087 -0.00063 -0.00199 0.00087 0.00227 -0.00395 0.00130 -0.00178 -0.00017 -0.00137 -0.00032 0.00006 0.00009 0.00080 0.00221 -0.00325 -0.00104 -0.00007 -0.00125 0.00400 0.00106 0.00040 -0.00089 0.01005 -0.00214 0.00434 0.00328 -0.00183 -0.00122 0.00049 0.00149 -0.00119 -0.00241 0.00219 -0.00566 0.00047 -0.00573 -0.00310 -0.00206 0.00082 0.00250 -0.00198 -0.00409 0.00358 -0.00952 0.00068 -0.00940 0.10437 0.01168 -0.02587 0.08116 0.02847 0.00784 -0.00289 0.02476 -0.00840 0.00609 0.08215 0.05463 -0.01898 -0.06229 0.01634 0.01432 0.00201 0.01896 0.00929 -0.01160 -0.04286 -0.02291 0.02313 0.02669 -0.01251 -0.00425 -0.00059 -0.00497 -0.00118 0.00437 0.01168 0.00758 -0.00296 -0.00892 0.00685 0.01533 -0.01019 0.03362 0.00001 0.02745 0.15052 0.01686 -0.03740 0.11736 0.04098 0.01127 -0.00373 0.03687 -0.01203 0.00696 0.11888 0.07904 -0.02701 -0.08979 0.02304 0.01925 0.00342 0.02801 0.01348 -0.01915 -0.06139 -0.03275 0.03365 0.03831 -0.01819 -0.00661 -0.00037 -0.00855 -0.00140 0.00589 -0.00757 -0.00185 0.00216 -0.00302 0.00103 -0.00066 -0.04104 0.03394 -0.03015 0.10423 0.13184 0.01308 -0.03474 0.11042 0.03996 0.01130 -0.00852 0.03539 -0.01467 0.02154 0.09109 0.06480 -0.02485 -0.07971 0.02021 0.02280 -0.00421 0.02207 0.01019 0.00258 -0.06226 -0.03393 0.03314 0.03855 -0.02080 -0.01001 -0.00504 -0.00616 -0.00417 0.01292 0.01958 0.01151 -0.03199 -0.01419 0.02172 0.20115 0.17920 -0.06852 0.30037 -0.51200 0.01895 0.00425 -0.01034 0.01597 0.00708 0.03416 0.03819 0.01833 0.01407 -0.07337 0.02678 0.01587 -0.01086 -0.02325 0.00867 0.06240 0.08187 -0.01559 0.10039 -0.22729 -0.01307 -0.00829 0.00090 0.01286 0.00239 0.01934 0.00588 -0.03058 0.03694 -0.03415 -0.00134 -0.00077 0.00083 0.00038 -0.00047 0.00001 0.00030 0.00056 0.00079 -0.00081 0.00137 -0.00000 -0.00030 0.00088 0.00050 0.00011 -0.00004 0.00064 0.00055 -0.00044 0.00116 0.00078 0.00031 -0.00074 -0.00012 0.00006 0.00002 -0.00000 0.00023 -0.00020 -0.00142 -0.00121 0.00037 0.00061 -0.00030 0.00006 0.00035 -0.00031 0.00103 -0.00118 0.00232 0.00062 -0.00077 0.00008 0.00070 -0.00037 -0.00024 -0.00058 0.00072 0.00011 -0.00183 -0.00122 -0.00049 0.00149 0.00119 0.00241 0.00220 0.00567 0.00048 -0.00574 -0.00310 -0.00206 -0.00082 0.00250 0.00198 0.00407 0.00359 0.00954 0.00070 -0.00941 0.10419 0.01204 0.02501 0.08052 -0.02832 -0.00807 -0.00287 -0.02495 -0.00818 0.00599 0.08435 0.04963 0.03055 -0.05409 -0.02026 -0.01169 0.00149 -0.01550 0.00582 -0.00983 -0.03870 -0.03222 -0.00153 0.04202 0.00496 0.00910 -0.00151 0.01168 -0.00756 0.00760 0.01169 0.00758 0.00295 -0.00893 -0.00683 -0.01529 -0.01023 -0.03370 -0.00005 0.02750 0.15029 0.01740 0.03613 0.11642 -0.04074 -0.01151 -0.00365 -0.03707 -0.01169 0.00672 0.12153 0.07147 0.04411 -0.07781 -0.02905 -0.01648 0.00205 -0.02390 0.00818 -0.01522 -0.05639 -0.04684 -0.00174 0.06068 0.00663 0.01171 -0.00287 0.01659 -0.01114 0.01311 -0.00757 -0.00185 -0.00217 -0.00303 -0.00103 0.00073 -0.04103 -0.03392 -0.03018 0.10422 0.13072 0.01311 0.03344 0.10985 -0.03946 -0.01146 -0.00895 -0.03555 -0.01459 0.02234 0.10632 0.06446 0.04241 -0.07267 -0.02963 -0.02127 0.00158 -0.01860 0.00863 -0.00867 -0.03385 -0.03455 -0.00038 0.05173 0.00292 0.01279 0.00580 0.01304 -0.00704 -0.00799 0.01953 0.01162 0.03186 -0.01430 -0.02162 -0.20103 0.17870 0.06737 0.30075 -0.51233 0.01897 0.00427 0.01060 0.01594 -0.00751 -0.03728 0.04093 -0.01596 0.01942 -0.08237 0.02627 0.01581 0.00704 -0.02306 -0.00299 -0.01949 0.04143 -0.01763 0.02498 -0.09919 -0.01399 -0.00844 -0.00789 0.01327 0.00807 0.06054 -0.06913 -0.03054 -0.10331 0.20400 0.00156 0.00133 -0.00007 -0.00102 -0.00001 -0.00004 -0.00019 -0.00017 -0.00057 0.00060 -0.00279 -0.00062 -0.00077 -0.00046 0.00084 -0.00025 0.00024 -0.00007 -0.00087 0.00011 -0.00134 -0.00087 -0.00096 0.00024 0.00058 -0.00005 0.00041 -0.00026 0.00116 -0.00123 0.00056 0.00004 0.00014 -0.00010 -0.00008 -0.00007 0.00005 0.00049 0.00036 -0.00041 0.00024 0.00039 0.00024 -0.00072 -0.00001 0.00030 -0.00012 0.00090 -0.00010 0.00047 0.00062 0.00073 -0.00000 -0.00214 -0.00000 -0.00001 0.00169 -0.00001 0.00207 0.00125 0.00131 0.00116 -0.00000 -0.00322 -0.00000 -0.00002 0.00300 -0.00001 0.00356 0.00204 0.06817 -0.07783 0.00130 -0.01301 0.00204 0.00259 -0.00693 0.00235 0.12118 0.06277 0.04118 -0.06448 -0.01767 -0.00027 -0.02789 -0.03612 -0.00680 -0.03252 0.08538 0.04013 -0.01942 0.03153 -0.03296 -0.00043 -0.05200 -0.06736 0.00332 -0.06060 -0.04114 -0.01904 -0.00579 -0.00203 0.00001 0.00859 0.00000 0.00007 -0.01966 0.00003 -0.01697 0.00029 0.10266 -0.12270 0.00199 -0.01771 0.00304 0.00438 -0.01177 0.00384 0.20914 0.09560 0.06273 -0.09887 -0.02710 -0.00376 -0.04157 -0.06095 -0.01597 -0.05345 0.13529 0.06709 -0.02963 0.04823 -0.05056 0.00122 -0.07749 -0.11365 0.00800 -0.09961 -0.06452 -0.03221 0.00797 -0.00947 -0.00015 0.04021 -0.00002 0.00017 0.17170 0.00018 -0.05913 -0.03256 0.07382 -0.10202 0.00165 -0.03541 0.00320 0.00554 -0.03909 0.00556 0.25898 0.08958 0.06218 -0.08288 -0.02100 0.02378 -0.04411 -0.07735 0.04750 -0.07874 0.17878 0.26968 -0.03045 0.04045 -0.03890 -0.01423 -0.08221 -0.14420 -0.02706 -0.14750 -0.08599 -0.14098 -0.00973 -0.88044 0.00055 -0.21315 -0.00063 -0.00236 -6.85688 0.01271 -8.70392 3.86350 0.05717 0.00733 0.00065 0.01007 0.00131 -0.00172 1.26747 -0.00107 0.58336 -0.53467 0.03763 -0.18676 -0.01006 -0.04191 -0.01801 0.02525 -1.63051 0.00475 -1.61000 0.70680 -0.01792 0.10046 -0.01904 0.02283 -0.03330 0.04822 0.92498 0.00268 0.88601 -0.39922 -0.00321 0.00427 -0.00838 0.00140 -0.02224 0.02612 0.00349 0.01727 0.00882 0.00279 0.00197 -0.00247 -0.00678 -0.00127 -0.02108 0.02419 -0.00359 0.00823 -0.00735 -0.00166 0.00853 -0.00920 0.00591 -0.00001 0.01547 -0.01821 0.00543 -0.01261 -0.01741 -0.01340 0.01713 -0.01992 -0.00429 -0.00270 -0.01115 0.01315 0.00061 0.00930 -0.03939 -0.02283 -0.00233 0.00295 -0.00407 0.00195 -0.01246 0.01432 0.00610 0.00531 0.01041 0.00160 0.00161 0.00051 -0.00000 -0.00014 -0.00000 0.00000 0.00811 -0.00000 0.00066 -0.00439 0.00257 0.00082 -0.00000 -0.00022 -0.00000 0.00000 0.01332 -0.00001 0.00111 -0.00727 0.06953 -0.10290 0.00192 -0.01045 0.00430 -0.00408 -0.00028 -0.00256 -0.12693 -0.07752 0.05938 -0.06735 -0.02620 -0.01311 -0.05893 0.05654 -0.00047 0.03528 -0.09521 -0.05149 -0.02912 0.03209 -0.04886 0.00649 -0.10988 0.10537 0.00029 0.06575 0.04619 0.02456 -0.00737 -0.00211 0.00000 0.00015 0.00001 -0.00002 -0.04212 0.00002 -0.00325 0.02277 0.10420 -0.15445 0.00286 -0.01643 0.00638 -0.00599 -0.00218 -0.00378 -0.18837 -0.11340 0.08886 -0.10198 -0.03888 -0.01893 -0.08757 0.08300 0.00074 0.05207 -0.14238 -0.07701 -0.04358 0.04864 -0.07252 0.00932 -0.16327 0.15467 -0.00041 0.09703 0.06913 0.03683 -0.00786 -0.00801 -0.00007 0.02074 0.00001 -0.00000 -0.07895 0.00023 -0.01116 0.11455 0.07818 -0.11390 0.00235 -0.01779 0.00529 -0.00779 0.01314 -0.00546 -0.26436 -0.20176 0.06664 -0.07691 -0.03186 -0.01295 -0.07248 0.10792 -0.01453 0.07448 -0.20256 -0.08589 -0.03268 0.03678 -0.05939 0.00609 -0.13514 0.20109 0.00840 0.13871 0.09849 0.03809 0.01503 0.00788 -0.00010 0.03080 0.00001 0.00009 0.15269 0.00009 0.15423 0.49166 -0.02031 0.01889 -0.00004 -0.00277 0.00011 -0.00316 -0.14227 -0.00349 -0.18755 -0.08548 -0.00705 0.01900 0.00111 0.00748 -0.00133 0.04386 0.28173 0.04670 -0.03240 0.01207 0.00298 -0.00945 0.00215 -0.00412 -0.00251 0.08163 -0.15672 0.08734 0.01028 -0.01002 0.00219 -0.00357 0.00436 -0.00032 0.00781 0.00191 0.00016 0.00287 0.00245 0.00030 -0.00139 0.00285 0.00375 0.00018 0.00697 0.00173 -0.00059 0.00244 -0.00189 0.00025 -0.00623 0.00736 -0.00306 0.00117 -0.00547 -0.00134 0.00140 -0.00202 -0.00375 -0.00261 -0.01224 0.01636 0.00221 0.00215 0.00395 0.00097 0.00149 0.00146 -0.00948 -0.00392 0.00166 -0.00395 0.00224 -0.00017 0.00414 0.00103 0.00113 0.00146 0.00268 -0.00069 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 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 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 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 7 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 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 16 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 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 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|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 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|7 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 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|16 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 1.10434 0.88489 0.17383 0.23131 0.23426 0.74145 0.44167 0.54873 0.55631 0.50455 0.12617 0.33493 0.34135 0.12322 -0.02193 0.01539 0.00747 0.00997 0.01218 0.00811 0.01551 0.01042 1.10427 0.88483 0.23618 0.20222 0.20662 0.74514 0.53522 0.48915 0.51728 0.42774 0.10691 0.10977 0.29280 -0.89498 0.11730 0.00043 0.00713 0.01057 0.01720 0.01451 0.02443 0.02726 1.10454 0.88449 0.24548 0.20886 0.17475 0.77435 0.54816 0.49424 0.44460 0.54608 0.14239 0.18507 0.26028 0.24958 0.18188 0.09101 0.06159 0.01038 0.01197 0.01335 0.02500 0.01523 1.09542 0.89592 0.25655 0.25589 0.27306 0.87522 0.59250 0.59129 0.62282 0.61949 0.31416 0.33571 0.45926 -0.21090 -0.05723 -0.11771 -0.07375 0.00773 0.00993 0.00717 0.01451 0.01478 1.09594 0.89536 0.20807 0.28351 0.24142 0.93591 0.50450 0.63417 0.55700 0.81743 0.09939 0.30304 0.35911 -0.00092 0.13347 0.06338 0.01609 0.00750 0.01438 0.00805 0.00932 0.02179 1.09559 0.89572 0.27233 0.25103 0.24744 0.89583 0.62395 0.57669 0.57398 0.70943 0.32208 0.29292 0.43062 -0.44385 0.18314 -0.05439 -0.02447 0.00677 0.00775 0.00655 0.01433 0.01241 1.13261 0.85481 0.14717 0.14251 0.15624 0.62745 0.35481 0.32210 0.31217 0.16414 0.05879 0.10226 0.12586 -0.08781 0.01128 0.00265 0.00159 0.08009 0.05601 0.08098 0.04521 0.04912 0.18808 0.42964 -0.00037 0.00157 0.03531 0.01512 0.00624 0.25733 0.60686 0.19592 -0.02274 0.00716 0.00463 0.00171 0.26928 0.46841 0.01615 -0.00981 0.00571 0.00864 0.00776 0.26856 0.46677 0.01145 0.00311 0.00293 0.01221 0.00711 0.26925 0.46846 0.01616 -0.00982 0.00516 0.00502 0.01192 1.07784 0.91686 0.40937 0.37235 0.39873 1.07579 0.81194 0.76148 0.79905 0.87524 0.61969 0.49893 0.57683 -0.16766 0.02514 -0.00277 0.03938 0.00048 0.00030 0.00134 0.00091 0.00070 1.07784 0.91686 0.40764 0.41155 0.36125 1.07579 0.80954 0.81570 0.74722 0.87522 0.61438 0.62532 0.45578 -0.16759 0.02462 0.02969 0.00745 0.00183 0.00103 0.00073 0.00009 0.00008 1.10456 0.88324 0.22544 0.23235 0.20043 0.78238 0.46245 0.46396 0.45709 0.35945 0.15078 0.15222 0.24192 0.48949 0.20763 0.13464 0.06969 0.01244 0.01245 0.01263 0.01902 0.01383 1.09603 0.89483 0.24692 0.25779 0.22831 0.94217 0.53565 0.55337 0.50864 0.96343 0.33165 0.32710 0.35322 0.04667 -0.05024 -0.03791 -0.02245 0.00555 0.00588 0.00670 0.01029 0.00850 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C N N N B H H H H H F F C N -0.404146 0.818013 -0.673269 0.218164 -0.207912 0.104155 0.259968 0.324418 -0.050869 0.233867 0.227858 0.233839 -0.091926 -0.092003 -0.688075 -0.212081 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 13 14 15 16 C C C N N N B F F C N 0.291418 0.818013 -0.673269 0.218164 -0.207912 0.428573 0.209099 -0.091926 -0.092003 -0.688075 -0.212081 -0.00000 121.465 -5.181 100.968 5.175 -22.249 72.055 110.801 -9.937 105.864 7.208 -23.464 75.771 -1327.8933 -15.3112 -0.0008 -0.0006 0.0009 4.4342 12.9191 64.3268 82.1066 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1327.8931 63.7574 81.6599 93.1315 111.3367 174.4477 217.2009 234.8679 315.9211 393.8079 395.2676 513.8276 534.6480 605.7990 623.1030 694.0106 698.2330 719.2711 796.3299 847.4478 1016.5572 1091.5442 1110.7610 1157.4770 1187.5197 1192.8599 1239.9104 1278.3919 1341.8631 1361.9836 1399.4627 1451.4791 1485.7375 1486.6680 1506.7837 1623.5365 1769.6267 1887.0447 2399.9882 3086.5889 3176.1298 3206.0796 1.1562 3.3129 1.7314 3.3580 11.0807 6.8835 4.8083 5.2696 9.9498 8.0282 5.2026 9.6511 10.0082 8.2424 11.2572 10.2221 4.8246 2.6944 1.7431 5.0371 4.9621 1.8978 3.9414 1.3307 9.4655 1.9733 1.0386 7.5162 6.3735 3.5096 5.2013 1.7310 2.0791 1.0790 1.2387 7.0061 1.1031 1.0689 12.6501 1.0324 1.1076 1.1063 1.2012 0.0079 0.0068 0.0172 0.0809 0.1234 0.1336 0.1713 0.5851 0.7336 0.4789 1.5013 1.6856 1.7822 2.5751 2.9008 1.3858 0.8213 0.6513 2.1314 3.0212 1.3322 2.8651 1.0504 7.8646 1.6543 0.9408 7.2373 6.7615 3.8358 6.0018 2.1487 2.7040 1.4051 1.6570 10.8806 2.0354 2.2427 42.9301 5.7953 6.5828 6.7001 3522.4982 0.7455 0.2434 0.0780 6.3279 11.1805 3.4271 0.1269 16.8980 0.1925 3.4528 3.2888 3.2979 13.3925 0.9592 0.5406 86.2303 1.8845 6.8408 300.9180 311.1832 31.0665 62.1701 0.0053 335.9342 5.1483 57.5282 77.2596 34.6657 139.6967 2.5955 4.5308 12.9249 20.2513 11.7526 2.8361 681.3490 137.5181 33.3330 5.2163 0.9648 0.0536 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 0.01 -0.02 0.01 -0.00 -0.01 0.01 -0.01 -0.01 -0.04 0.02 -0.07 0.06 -0.03 0.78 0.49 -0.23 0.18 -0.21 0.12 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.02 -0.00 0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.12 0.20 0.00 -0.02 -0.04 0.01 -0.04 -0.08 0.00 0.01 0.02 -0.00 0.01 0.01 0.00 -0.03 -0.06 0.00 -0.02 -0.03 0.01 -0.06 -0.11 0.01 -0.08 -0.15 0.21 -0.03 0.58 -0.00 -0.06 -0.14 -0.24 0.51 0.27 -0.01 -0.11 0.13 0.01 0.17 -0.02 0.00 -0.05 -0.08 -0.01 -0.08 -0.14 -0.00 0.03 0.02 0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.02 -0.04 0.00 -0.02 -0.04 0.00 -0.01 -0.01 0.00 0.01 0.02 -0.00 0.03 0.07 -0.00 0.07 0.14 0.17 -0.21 0.48 0.00 -0.23 -0.46 -0.19 0.56 0.05 -0.07 0.08 -0.06 0.08 -0.10 0.04 -0.01 0.00 0.02 -0.02 0.01 0.06 0.00 -0.05 -0.13 0.00 0.04 0.07 -0.00 0.08 0.14 0.00 -0.00 -0.02 -0.00 0.01 0.01 -0.00 0.06 0.10 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.05 -0.09 0.05 -0.32 0.25 0.01 -0.30 -0.59 -0.05 0.44 -0.16 0.21 -0.03 -0.00 -0.19 0.00 -0.04 -0.01 -0.01 -0.00 -0.02 -0.07 -0.08 0.01 -0.14 0.08 -0.02 -0.10 0.06 -0.03 -0.08 0.06 -0.00 -0.11 0.04 0.02 -0.10 0.04 0.01 -0.07 0.05 -0.13 0.03 -0.01 -0.00 -0.01 0.01 -0.05 0.07 -0.03 0.07 -0.26 0.28 0.05 -0.25 -0.12 -0.07 0.06 0.10 -0.22 0.09 -0.06 -0.25 0.06 -0.05 0.17 0.03 -0.01 0.59 0.32 -0.17 0.01 -0.08 -0.18 0.01 -0.12 -0.21 0.01 -0.08 -0.13 0.00 0.01 0.03 -0.01 0.16 0.31 -0.01 0.11 0.21 0.00 -0.07 -0.13 -0.00 0.06 0.12 0.01 -0.08 -0.15 -0.08 -0.29 0.00 0.00 -0.24 -0.48 0.09 0.20 -0.25 -0.09 -0.14 0.02 0.07 0.10 -0.10 0.01 -0.05 -0.09 -0.00 0.13 0.24 -0.03 0.29 -0.17 0.15 -0.00 0.04 0.12 -0.10 0.06 0.06 0.04 0.01 -0.01 -0.05 0.02 0.06 -0.11 0.04 -0.01 -0.03 0.01 0.06 -0.12 0.05 0.04 -0.03 0.01 0.03 0.43 -0.29 -0.31 0.32 -0.12 0.11 0.35 -0.24 -0.16 0.04 -0.03 -0.14 0.04 -0.03 0.16 -0.02 0.03 -0.03 -0.17 0.07 0.01 -0.11 -0.14 -0.02 0.14 0.27 -0.01 -0.00 -0.03 -0.02 0.13 0.25 -0.00 0.02 0.03 -0.00 -0.05 -0.11 0.00 -0.05 -0.09 0.00 -0.08 -0.17 0.00 -0.08 -0.15 -0.25 -0.36 -0.05 0.04 -0.26 -0.42 0.25 0.10 -0.28 -0.12 -0.06 -0.02 0.15 0.02 -0.05 -0.02 0.09 0.17 0.01 -0.06 -0.15 -0.24 0.07 -0.05 -0.08 -0.16 0.08 -0.06 -0.10 0.05 -0.13 -0.13 0.06 -0.12 -0.14 0.07 -0.10 -0.12 0.06 0.03 0.08 -0.04 -0.08 -0.11 0.06 -0.11 -0.05 0.03 -0.16 0.19 -0.12 -0.48 0.09 -0.03 -0.15 0.15 -0.10 0.25 0.17 -0.26 0.23 0.31 0.02 -0.05 -0.17 0.09 0.12 -0.04 0.03 -0.00 -0.00 0.06 0.01 0.08 0.12 -0.00 0.14 0.30 -0.00 -0.13 -0.28 -0.02 -0.07 -0.14 -0.02 0.15 0.32 0.01 -0.09 -0.15 0.00 -0.09 -0.11 0.01 -0.21 -0.34 0.23 0.16 0.07 0.05 0.10 0.25 -0.27 -0.13 0.20 -0.17 -0.14 -0.05 0.17 0.07 -0.13 0.03 0.09 0.11 -0.01 -0.04 -0.04 0.01 -0.20 0.10 0.10 0.08 -0.05 0.08 -0.11 0.03 -0.08 0.12 -0.04 -0.17 0.03 -0.01 -0.07 -0.13 0.03 0.03 -0.05 0.04 -0.03 -0.18 0.11 -0.02 -0.13 0.11 -0.13 -0.39 0.21 0.41 -0.21 0.07 -0.10 -0.33 0.17 0.01 0.05 -0.10 -0.02 0.10 0.04 0.28 0.20 -0.11 -0.11 -0.07 0.04 0.00 -0.01 -0.01 0.01 -0.11 -0.20 0.01 -0.14 -0.25 0.01 -0.11 -0.20 -0.01 0.09 0.16 -0.00 0.02 0.04 -0.00 0.01 0.02 -0.01 0.16 0.30 -0.01 0.13 0.24 0.14 0.06 0.03 0.00 0.02 0.04 -0.15 -0.02 0.06 0.05 0.02 0.01 -0.05 -0.00 0.02 -0.02 0.32 0.60 0.01 -0.12 -0.22 -0.27 -0.07 0.03 0.00 -0.09 0.05 -0.04 0.11 -0.06 -0.15 -0.05 0.02 -0.03 0.04 -0.02 -0.05 0.11 -0.06 -0.00 0.29 -0.16 -0.09 0.11 -0.06 -0.13 0.20 -0.11 -0.25 -0.06 0.03 -0.27 -0.08 0.03 -0.25 -0.06 0.02 0.04 0.12 0.27 0.06 -0.16 -0.25 0.39 -0.00 0.02 0.11 -0.24 0.13 -0.07 0.02 -0.01 -0.14 -0.08 0.04 -0.20 0.08 -0.05 0.03 -0.19 0.10 0.25 -0.05 0.04 0.06 0.14 -0.08 -0.22 -0.07 0.03 -0.07 0.18 -0.09 -0.08 0.14 -0.07 0.06 0.19 -0.11 -0.48 0.01 -0.03 0.06 0.21 -0.10 0.02 -0.14 -0.14 0.01 0.04 0.19 0.33 0.28 -0.14 -0.11 -0.03 0.01 -0.03 -0.00 0.00 -0.06 -0.01 0.00 0.03 -0.19 0.10 0.06 -0.18 0.10 0.06 -0.26 0.14 0.11 -0.23 0.13 0.10 0.13 -0.07 0.10 -0.10 0.06 0.04 0.07 -0.04 0.07 0.13 -0.07 -0.36 -0.01 -0.01 0.07 0.14 -0.06 0.04 0.16 0.18 0.06 -0.06 -0.23 -0.09 0.35 -0.19 -0.31 0.28 -0.16 0.04 -0.01 -0.05 -0.02 0.22 0.42 -0.01 -0.02 -0.03 0.02 -0.21 -0.40 -0.03 0.21 0.40 -0.01 -0.14 -0.25 -0.04 0.02 -0.01 -0.03 -0.07 -0.07 -0.05 -0.03 -0.06 0.34 0.15 0.02 0.04 0.05 0.08 -0.27 -0.07 0.11 0.01 0.01 0.01 0.00 -0.01 0.01 0.01 -0.07 -0.13 0.00 0.02 0.05 0.33 0.09 -0.03 -0.03 -0.02 -0.02 -0.12 -0.04 0.02 0.07 0.04 0.01 -0.10 -0.06 0.00 -0.12 -0.06 0.04 -0.34 0.17 -0.10 -0.32 -0.21 0.10 -0.41 0.02 -0.03 0.28 0.04 -0.02 0.38 0.09 -0.04 0.31 0.05 -0.02 0.07 -0.00 0.04 0.07 -0.03 -0.01 0.05 0.00 0.01 0.02 -0.03 0.02 -0.00 0.00 0.00 0.01 -0.10 -0.18 -0.01 0.12 0.22 -0.00 0.00 0.01 -0.00 0.06 0.10 0.01 -0.07 -0.13 0.00 0.01 0.01 0.02 -0.30 -0.56 0.03 -0.32 -0.59 -0.03 -0.01 -0.01 -0.00 -0.01 -0.02 0.03 0.00 -0.01 -0.02 0.03 -0.00 0.02 -0.02 0.03 -0.00 0.03 0.05 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.03 -0.06 -0.01 0.08 0.15 -0.00 0.00 0.01 -0.00 0.02 0.03 0.00 -0.05 -0.10 0.00 -0.01 -0.01 -0.02 0.27 0.50 -0.03 0.37 0.69 -0.02 -0.01 -0.00 0.00 -0.01 -0.01 0.02 0.00 -0.01 -0.01 -0.07 -0.01 0.01 0.03 -0.06 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.25 0.06 -0.02 -0.19 -0.08 0.04 -0.16 0.04 -0.03 -0.03 -0.06 0.03 -0.11 -0.05 0.02 -0.16 0.06 -0.04 0.32 -0.18 0.11 0.21 0.50 -0.27 0.31 0.04 -0.02 0.25 0.08 -0.05 0.15 0.07 -0.03 0.25 0.09 -0.03 -0.03 0.07 0.02 -0.02 0.02 -0.07 0.10 0.03 -0.01 0.02 -0.05 0.03 0.06 -0.04 0.03 0.12 0.01 -0.00 0.14 0.16 -0.08 0.02 -0.12 0.07 -0.07 -0.10 0.05 -0.20 0.05 -0.03 0.20 0.29 -0.15 -0.01 -0.32 0.17 0.05 -0.51 0.28 0.14 0.11 -0.09 -0.32 -0.05 0.02 0.14 0.14 -0.03 -0.05 -0.11 -0.05 -0.06 -0.02 0.11 -0.01 0.02 -0.01 -0.03 0.03 -0.02 -0.06 0.11 -0.06 0.02 -0.00 0.00 -0.00 0.06 -0.03 -0.00 0.04 -0.02 0.07 -0.17 0.09 -0.04 0.01 -0.01 0.02 0.02 -0.01 -0.04 0.15 -0.08 -0.01 0.11 -0.06 -0.28 -0.29 0.24 0.65 0.12 -0.04 -0.28 -0.37 0.09 -0.00 -0.02 -0.01 -0.01 -0.00 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.09 0.05 0.22 0.19 -0.09 0.02 0.13 -0.07 0.11 -0.04 0.02 -0.04 -0.14 0.07 -0.16 -0.00 -0.00 -0.14 -0.18 0.09 -0.06 0.49 -0.26 -0.10 0.33 -0.19 0.06 0.10 -0.11 -0.46 -0.10 0.04 0.06 0.15 -0.03 0.02 0.05 0.02 0.02 0.01 -0.05 -0.02 -0.02 0.01 0.02 -0.01 0.00 -0.01 0.07 0.13 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.04 -0.07 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.03 -0.05 -0.00 0.02 0.04 -0.61 -0.15 -0.15 0.02 -0.17 -0.32 0.62 -0.02 -0.17 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.06 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.01 0.02 -0.03 0.37 0.70 0.02 -0.23 -0.43 0.00 -0.01 -0.02 0.06 0.02 0.02 -0.00 0.02 0.03 -0.07 0.00 0.02 -0.05 -0.20 -0.13 0.07 -0.00 -0.23 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.01 -0.02 0.00 -0.00 0.00 -0.01 0.01 0.00 0.03 -0.01 -0.15 -0.05 0.02 0.14 -0.01 0.01 0.07 0.10 -0.05 -0.13 0.41 -0.23 -0.11 0.71 -0.39 0.06 0.06 -0.05 -0.07 -0.02 0.01 0.05 0.08 -0.02 -0.01 -0.06 -0.02 -0.01 -0.01 0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.02 -0.00 0.02 0.03 -0.03 0.36 0.68 0.02 -0.30 -0.56 -0.04 -0.01 -0.01 0.00 -0.01 -0.02 0.04 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 0.08 -0.04 0.20 -0.34 0.19 0.34 -0.02 0.02 -0.09 -0.18 0.09 -0.19 0.08 -0.05 -0.03 0.22 -0.12 -0.18 -0.13 0.06 0.02 0.19 -0.11 -0.06 0.28 -0.15 0.06 -0.07 0.16 0.45 0.08 -0.03 0.07 -0.18 -0.03 0.02 0.03 0.01 0.02 0.00 -0.03 -0.02 0.05 -0.03 -0.11 0.11 -0.06 -0.01 0.09 -0.05 0.01 0.03 -0.02 -0.10 0.38 -0.21 0.02 -0.20 0.11 -0.20 0.08 -0.05 0.24 -0.23 0.13 -0.05 -0.07 0.04 0.23 -0.32 0.18 0.08 -0.20 0.11 0.02 -0.15 0.27 0.32 0.08 -0.04 0.03 -0.32 -0.02 -0.00 0.02 0.00 0.00 0.01 -0.02 0.01 0.01 -0.00 0.00 -0.01 0.00 -0.04 -0.04 0.02 -0.11 0.06 -0.03 0.03 -0.02 0.01 0.08 0.06 -0.03 -0.18 -0.19 0.09 0.16 0.20 -0.10 -0.09 -0.04 0.02 0.23 -0.38 0.22 0.50 -0.47 0.27 0.04 0.07 -0.06 0.04 -0.03 0.02 0.04 0.09 -0.03 0.01 0.02 0.01 0.01 0.00 -0.03 0.01 -0.00 0.00 0.02 -0.03 0.01 -0.18 0.07 -0.04 0.02 0.10 -0.05 -0.14 -0.20 0.10 0.35 -0.16 0.10 -0.11 0.13 -0.08 -0.09 0.07 -0.04 0.07 0.06 -0.03 -0.08 0.12 -0.07 0.06 -0.02 0.02 0.10 -0.17 0.48 0.27 0.05 -0.04 0.12 -0.50 -0.11 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.01 0.00 -0.14 -0.07 0.03 -0.02 -0.10 0.05 -0.00 0.06 -0.03 0.09 0.07 -0.04 0.01 0.00 -0.00 -0.04 -0.05 0.02 0.01 -0.00 0.00 -0.02 0.04 -0.02 -0.02 -0.03 0.02 0.28 0.38 -0.17 0.61 -0.04 0.08 0.30 0.40 -0.22 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.01 0.01 -0.01 0.03 -0.00 0.02 -0.04 -0.15 0.08 0.00 0.06 -0.03 0.19 0.10 -0.03 -0.05 0.02 -0.01 -0.03 -0.03 0.02 -0.00 -0.01 0.00 -0.00 0.02 -0.01 -0.01 -0.04 0.02 -0.35 -0.05 -0.26 -0.42 -0.16 -0.28 -0.56 -0.19 0.31 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.02 0.02 -0.01 0.01 -0.02 -0.04 -0.01 -0.03 0.02 -0.00 0.01 -0.00 0.04 0.00 -0.02 -0.01 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.34 -0.43 0.19 -0.11 0.32 0.59 0.07 0.42 -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 -0.03 0.01 -0.01 -0.04 -0.05 0.02 0.04 0.03 -0.02 0.01 0.08 -0.04 0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 -0.00 0.01 -0.01 -0.02 0.00 -0.00 0.38 -0.12 0.50 -0.42 0.02 0.02 0.43 -0.42 -0.17 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.01 0.47 -0.17 0.11 -0.47 -0.04 0.00 -0.08 0.11 -0.06 -0.02 -0.03 0.02 0.10 0.06 -0.03 0.05 0.03 -0.02 -0.09 -0.04 0.02 0.50 -0.28 0.17 0.14 0.01 0.08 -0.21 -0.03 0.01 0.15 -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.06 0.07 -0.04 0.00 0.00 -0.00 -0.02 0.00 -0.00 0.04 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.02 -0.01 -0.02 -0.04 0.02 -0.05 0.02 -0.01 -0.49 0.20 -0.12 0.84 -0.01 0.04 -0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.00 -0.06 -0.00 0.00 -0.01 0.00 -0.00 0.43 -0.46 0.26 0.39 0.54 -0.28 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.09 -0.10 0.06 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.50 0.55 -0.31 0.36 -0.39 0.22 -0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.29 -0.42 -0.34 -0.00 0.41 -0.22 0.26 0.06 0.57 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 -0.08 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.34 0.49 0.38 0.00 -0.02 -0.01 0.30 0.06 0.63 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.08 0.04 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.16 0.22 0.19 -0.00 0.78 -0.42 -0.13 -0.04 -0.28 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 6 7 7 7 5 1 1 1 1 1 9 9 6 7 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 6 7 7 7 5 1 1 1 1 1 9 9 6 7 12.00000 12.00000 12.00000 14.00307 14.00307 14.00307 11.00931 1.00783 1.00783 1.00783 1.00783 1.00783 18.99840 18.99840 12.00000 14.00307 158.05753 1092.05410 2289.00546 3010.11981 0.91981 -0.39086 -0.0342 0.35946 0.80453 0.47278 -0.15727 -0.44716 0.88052 asymmetric 1 0.07931 0.03784 0.02877 1.65261 0.78844 0.59956 266600.1 91.73 117.49 134.00 160.19 250.99 312.50 337.92 454.54 566.60 568.70 739.28 769.24 871.61 896.51 998.53 1004.60 1034.87 1145.74 1219.29 1462.60 1570.49 1598.14 1665.35 1708.58 1716.26 1783.95 1839.32 1930.64 1959.59 2013.51 2088.35 2137.64 2138.98 2167.93 2335.91 2546.10 2715.04 3453.05 4440.91 4569.74 4612.83 0.101543 0.111502 0.112446 0.064983 -598.853733 -598.843774 -598.842830 -598.890293 69.969 34.652 99.894 0.000 0.000 0.000 0.889 2.981 41.083 0.889 2.981 30.399 68.191 28.691 28.413 1 0.597 1.972 4.337 2 0.600 1.962 3.851 3 0.602 1.954 3.593 4 0.607 1.940 3.245 5 0.627 1.874 2.387 6 0.646 1.815 1.982 7 0.655 1.787 1.841 8 0.703 1.643 1.331 9 0.761 1.483 0.986 10 0.762 1.480 0.980 11 0.869 1.219 0.624 12 0.890 1.173 0.577 13 0.964 1.020 0.440 0.128772e-29 -29.890180 -68.824682 0.654857e+17 16.816146 38.720608 0.167904e-43 -43.774939 -100.795522 1 0.323742e+01 0.510199 1.174776 2 0.252131e+01 0.401626 0.924778 3 0.220646e+01 0.343696 0.791389 4 0.183904e+01 0.264592 0.609246 5 0.115352e+01 0.062027 0.142822 6 0.911756e+00 -0.040121 -0.092382 7 0.836789e+00 -0.077384 -0.178183 8 0.596473e+00 -0.224409 -0.516722 9 0.454638e+00 -0.342334 -0.788253 10 0.452482e+00 -0.344399 -0.793008 11 0.315914e+00 -0.500431 -1.152286 12 0.297832e+00 -0.526028 -1.211225 13 0.245012e+00 -0.610812 -1.406447 0.853860e+03 2.931387 6.749767 1 0.377580e+01 0.577009 1.328613 2 0.307041e+01 0.487196 1.121811 3 0.276240e+01 0.441287 1.016101 4 0.240580e+01 0.381260 0.877883 5 0.175723e+01 0.244828 0.563737 6 0.153986e+01 0.187480 0.431689 7 0.147479e+01 0.168730 0.388516 8 0.127832e+01 0.106639 0.245546 9 0.117579e+01 0.070331 0.161943 10 0.117434e+01 0.069795 0.160710 11 0.109144e+01 0.038000 0.087498 12 0.108198e+01 0.034220 0.078795 13 0.105680e+01 0.023995 0.055250 0.100000e+01 0.000000 0.000000 0.781046e+08 7.892677 18.173560 0.981936e+06 5.992083 13.797281 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9237 5.4558 -2.7368 7.8421 -73.9491 -86.8161 -70.0128 -8.1721 3.2144 10.4990 2.9769 -9.8901 6.9132 -8.1721 3.2144 10.4990 227.1926 381.5188 -136.6678 85.0491 160.7984 -70.6630 72.8694 120.2483 -72.4855 -3.0936 -1797.1627 -1875.9117 -475.3388 -541.9097 222.0320 -441.9471 422.8408 178.4677 366.7862 -745.2875 -420.1540 -400.6431 183.3714 32.3332 -142.0051 0 -598.9552761 6.303E-9 1.616E-6 0.1015426 0.111502 -598.843774 -598.8428299 -598.8902929 2.2132522,-7.3530725,5.1398203,-6.0757696,2.389802,7.8057237 C01 [X(C4H5B1F2N4)] 1.937114 2.146478 -1.0767468 0.4903333 0.1445294 -0.0659415 0.1285753 0.1852502 0.0043469 -0.0564934 0.0044288 0.1787055 0.1891044 -0.0558176 0.0321493 0.2183312 0.0625951 0.046318 -0.1154335 0.0351893 0.1095475 -0.359216 0.0439199 -0.0351968 -0.0609181 -0.2799679 0.1080485 0.0225702 0.1119136 -0.1324759 -0.6686494 -0.217842 0.0907157 -0.1537864 0.3783974 -0.2195238 0.0566882 -0.2206441 0.1005907 0.1452887 0.1001511 -0.0454104 0.1349881 -0.4069845 0.1857468 -0.064454 0.1824221 -0.1714533 -1.1503498 -0.3782101 0.1642678 -0.4473678 -0.2421333 0.0354422 0.2032041 0.0395477 -0.1555281 1.5284911 0.0729191 -0.047666 0.576044 1.9451756 -0.0775867 -0.3198995 -0.098233 1.8008194 1.4742447 0.7069653 -0.328482 0.7332746 0.5109604 -0.1675749 -0.3440689 -0.1683701 0.223075 -0.3870796 0.0077345 -0.0161948 -0.3176854 -0.5879992 0.2600504 0.1585882 0.2722802 -0.2217669 -0.0025063 -0.0463589 0.019245 0.0173338 0.015657 -0.0692109 0.0371234 -0.0514314 0.0808319 0.0613771 0.0459793 -0.0280023 -0.0259681 0.0425661 0.0463713 0.0113839 0.0487912 0.1043384 0.0019248 -0.043232 0.0316571 -0.0265885 0.1146194 0.0155035 -0.0325843 -0.0053549 -0.0196501 -0.5928312 -0.1933902 -0.0764844 -0.4598441 -1.1463106 -0.2369734 -0.0963423 -0.3117255 -0.5865559 -0.6256311 -0.05792 0.2354264 -0.1826506 -0.5108405 0.1091685 0.4665087 0.1998899 -1.1898803 0.2670792 -0.1807576 0.0997495 -0.201195 0.282433 -0.0699988 0.1120986 -0.0680039 0.2093578 -0.3715801 0.0513296 -0.0298326 0.067457 -0.3634181 0.0298725 -0.0388896 0.0293003 -0.3299557 121.4646583|-5.1808527|100.9683755|5.1747764|-22.2485647|72.0548078 0.000002004 -0.000003112 0.000000397 -0.000000033 -0.000001501 0.000000060 -0.000000412 0.000001221 0.000000059 0.000000994 -0.000000763 0.000000256 0.000001423 -0.000000037 -0.000000169 0.000000953 0.000001143 -0.000000376 -0.000001325 0.000002364 -0.000000663 0.000000954 0.000002561 -0.000000833 0.000000050 0.000003058 -0.000000906 0.000000395 -0.000003145 0.000000735 0.000002141 -0.000002417 0.000000761 0.000001159 -0.000003099 0.000001285 -0.000002136 0.000002647 -0.000000661 -0.000001571 0.000002918 -0.000000712 -0.000002666 0.000000615 0.000000123 -0.000001932 -0.000002453 0.000000644 152.8774064 AuxInfo=1/0/N:1,15,2,3,7,13,14,16,6,5,4/E:(6,7)/CRV:2.2,3.3,4.3,5.4,8.1,10.2/rA:16nCC3C3NN2NB4HHHHHFFC2N1/rB:;s2;s1s2;s4;s3s5;s3;s6;s7;s1;s1;s1;s7;s7;s2;s15;/rC:1.6165,-.088,-.0575;-.2494,-1.6356,.6992;-1.6198,-1.5596,.6047;.2269,-.4974,.1068;-.7548,.253,-.335;-1.8428,-.3931,-.0305;-3.0582,-2.2363,.9131;-3.1433,-.526,-.0089;-3.8334,-1.176,.3138;2.144,-.8341,-.6504;1.6128,.8691,-.572;2.0814,.0114,.9226;-3.3677,-3.3582,.1969;-3.4451,-2.2693,2.2234;.6146,-2.6102,1.2559;1.3353,-3.3883,1.7015;