Gaussian 16 GINC-IRENE3748 ZOUBRITL NH2_H-H- ES64L-G16RevC.01 12-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 100.8739 -1 1 AuxInfo=1/0/N:8,1,3,14,6,15,5,4/CRV:2.3,3.3,4.3,5.4,7.2/rA:17nC3HC3NN2B4HCHHHHHC3NHH/rB:s1;s1;s1;s3;s3;s6;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;s15;/rC:2.9942,1.7865,.8912;3.6066,2.4802,1.4447;2.9983,.4069,.831;2.0092,2.2064,.0603;1.9871,.0819,-.0463;3.9637,-.6457,1.581;4.6198,-1.2863,.7571;1.5559,3.5492,-.2133;2.4042,4.1882,-.4654;.8733,3.5041,-1.0608;1.032,3.9673,.6499;3.3025,-1.4345,2.259;4.7381,-.0244,2.3168;1.4044,1.1556,-.4991;.2857,1.1772,-1.4525;.5687,.7441,-2.3083;-.4904,.6781,-1.0671; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=NH2_H-H-.log nprocshared=64 mem=60GB chk=NH2_H-H-.chk # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm p 1/6=300,8=5,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=5,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=5,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 NH2_H-H- Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 3 4 4 5 6 6 6 8 8 8 14 15 15 2 3 4 5 6 8 14 14 7 12 13 9 10 11 15 16 17 1.0782 1.3809 1.3554 1.3775 1.6132 1.4435 1.3352 1.3028 1.2328 1.2325 1.2358 1.0915 1.0892 1.0928 1.47 1.0 1.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 1 1 5 1 1 8 3 3 3 3 7 7 12 4 4 4 9 9 10 4 4 5 14 14 16 1 1 1 3 3 3 4 4 4 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 15 15 15 3 4 4 5 6 6 8 14 14 14 7 12 13 12 13 13 9 10 11 10 11 11 5 15 15 16 17 17 131.5652 121.8816 106.5521 105.1469 129.297 125.5502 129.2418 110.0129 120.6973 110.8075 110.2966 110.6303 108.8922 108.7022 109.0041 109.289 110.1393 107.8024 110.9017 109.3611 109.3356 109.2694 107.4791 127.2189 125.302 109.4712 109.4712 109.4713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2 2 4 4 2 2 3 3 1 6 1 1 1 5 5 5 1 1 1 14 14 14 1 1 8 8 3 3 4 4 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 14 14 14 14 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 5 6 5 6 8 14 8 14 14 14 7 12 13 7 12 13 9 10 11 9 10 11 5 15 5 15 4 15 16 17 16 17 -179.9551 -0.8129 -0.3486 178.7935 -2.5033 -179.9539 177.8434 0.3929 0.1949 -178.9892 -117.0615 122.6376 2.5114 61.9207 -58.3802 -178.5064 50.7911 170.0416 -70.3773 -131.995 -12.7445 106.8366 -0.2744 179.7256 -177.9782 2.0218 0.0427 -179.9573 119.484 -120.516 -60.516 59.484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 26 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00265 0.00328 0.00447 0.01395 0.01958 0.02292 0.03088 0.03906 0.05120 0.07087 0.07224 0.07432 0.07970 0.14112 0.14565 0.15015 0.16012 0.16055 0.16111 0.16226 0.16741 0.17013 0.18314 0.20045 0.22256 0.22443 0.22764 0.23334 0.24434 0.26197 0.31348 0.34537 0.34648 0.34909 0.36277 0.38966 0.40274 0.43932 0.47556 0.48134 0.49131 0.52954 0.59252 0.59635 -2.18240786e-07 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 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 2.04008 2.58923 2.63774 2.65704 3.04488 2.72292 2.56012 2.47162 2.33607 2.33806 2.33990 2.06306 2.06287 2.07079 2.66051 1.91226 1.91576 2.29121 2.10764 1.88432 1.87119 2.24780 2.16419 2.22330 1.83952 2.22034 1.86231 1.92866 1.93100 1.91182 1.88770 1.90110 1.90304 1.91072 1.90640 1.95462 1.89614 1.89489 1.90019 1.96724 2.11443 2.19988 1.88710 1.96027 1.89064 3.11781 -0.01906 -0.01697 3.12934 0.03180 -3.11653 -3.11574 0.01911 0.00816 -3.13787 -2.12251 2.07048 -0.02795 1.02452 -1.06567 3.11908 0.60291 2.67712 -1.49970 -2.53052 -0.45631 1.65006 -0.01458 -3.09843 3.12029 0.03644 0.00423 3.08470 3.01107 -1.18699 -0.06464 2.02049 0.00001 0.00006 -0.00003 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00003 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00003 -0.00005 0.00002 -0.00004 -0.00005 0.00003 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00007 -0.00008 0.00001 -0.00010 0.00003 0.00003 0.00010 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00000 -0.00003 0.00005 0.00003 -0.00007 0.00008 -0.00000 0.00004 0.00007 -0.00011 0.00023 0.00001 -0.00014 -0.00008 0.00004 -0.00001 -0.00015 0.00016 -0.00001 -0.00004 -0.00000 -0.00019 0.00004 0.00006 -0.00001 0.00010 0.00003 0.00001 -0.00001 -0.00018 -0.00021 0.00002 -0.00005 0.00022 -0.00002 0.00024 -0.00040 -0.00005 -0.00042 -0.00008 0.00012 -0.00012 0.00007 -0.00015 -0.00001 0.00037 0.00015 0.00029 0.00065 0.00061 0.00063 0.00019 0.00015 0.00018 0.00016 -0.00021 0.00058 0.00021 -0.00018 0.00022 0.00054 0.00033 0.00012 -0.00009 0.00001 0.00002 0.00001 0.00009 0.00013 -0.00001 0.00002 -0.00010 -0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00014 -0.00016 0.00002 -0.00005 -0.00004 0.00009 -0.00011 -0.00002 0.00014 0.00002 -0.00006 -0.00002 0.00017 -0.00023 0.00010 0.00003 0.00002 0.00014 -0.00004 -0.00007 0.00002 -0.00008 0.00003 -0.00010 0.00007 -0.00015 -0.00011 -0.00006 0.00007 0.00015 -0.00010 -0.00001 -0.00008 -0.00010 0.00007 0.00004 0.00011 0.00004 -0.00023 0.00011 -0.00003 -0.00014 0.00020 0.00007 -0.00002 -0.00000 -0.00003 0.00001 0.00003 -0.00000 0.00003 0.00004 0.00001 0.00001 -0.00009 -0.00010 0.00012 -0.00012 0.00013 -0.00011 0.00002 0.00008 -0.00007 0.00010 0.00003 0.00002 0.00006 -0.00001 -0.00001 -0.00004 0.00002 0.00000 -0.00002 -0.00001 -0.00004 0.00003 0.00005 0.00006 -0.00009 0.00003 -0.00001 0.00004 -0.00003 0.00008 -0.00003 -0.00005 -0.00006 -0.00001 -0.00003 0.00003 -0.00007 0.00010 -0.00001 0.00002 -0.00005 -0.00000 -0.00001 0.00002 0.00002 0.00007 -0.00009 0.00005 -0.00033 -0.00032 -0.00003 0.00001 0.00036 -0.00012 0.00022 -0.00051 -0.00015 -0.00039 -0.00004 0.00024 -0.00009 -0.00016 -0.00004 -0.00003 0.00024 0.00035 0.00036 0.00063 0.00061 0.00060 0.00020 0.00018 0.00017 0.00020 -0.00016 0.00055 0.00019 -0.00027 0.00010 0.00066 0.00021 0.00025 -0.00020 2.04009 2.58931 2.63767 2.65714 3.04492 2.72294 2.56018 2.47162 2.33605 2.33802 2.33992 2.06306 2.06285 2.07078 2.66047 1.91229 1.91581 2.29127 2.10755 1.88435 1.87118 2.24784 2.16416 2.22338 1.83949 2.22029 1.86225 1.92864 1.93097 1.91185 1.88763 1.90119 1.90304 1.91074 1.90635 1.95461 1.89613 1.89490 1.90022 1.96731 2.11434 2.19993 1.88678 1.95995 1.89061 3.11783 -0.01870 -0.01709 3.12956 0.03129 -3.11669 -3.11613 0.01907 0.00840 -3.13795 -2.12267 2.07043 -0.02799 1.02476 -1.06532 3.11944 0.60355 2.67773 -1.49910 -2.53031 -0.45613 1.65023 -0.01438 -3.09859 3.12084 0.03663 0.00396 3.08480 3.01173 -1.18678 -0.06439 2.02029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000017 0.001064 0.000304 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.358528e-08 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 3 3 4 4 5 6 6 6 8 8 8 14 15 15 2 3 4 5 6 8 14 14 7 12 13 9 10 11 15 16 17 1.0796 1.3702 1.3958 1.406 1.6113 1.4409 1.3548 1.3079 1.2362 1.2372 1.2382 1.0917 1.0916 1.0958 1.4079 1.0119 1.0138 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 1 1 5 1 1 8 3 3 3 3 7 7 12 4 4 4 9 9 10 4 4 5 14 14 16 1 1 1 3 3 3 4 4 4 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 15 15 15 3 4 4 5 6 6 8 14 14 14 7 12 13 12 13 13 9 10 11 10 11 11 5 15 15 16 17 17 131.2767 120.7588 107.9634 107.2112 128.7894 123.9987 127.3859 105.3966 127.2163 106.7024 110.5039 110.6379 109.5391 108.1571 108.9249 109.0364 109.4759 109.2288 111.9913 108.6407 108.5691 108.8731 112.7148 121.148 126.044 108.1231 112.3153 108.3258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2 2 4 4 2 2 3 3 1 6 1 1 1 5 5 5 1 1 1 14 14 14 1 1 8 8 3 3 4 4 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 14 14 14 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 5 6 5 6 8 14 8 14 14 14 7 12 13 7 12 13 9 10 11 9 10 11 5 15 5 15 4 15 16 17 16 178.6375 -1.092 -0.9725 179.298 1.8221 -178.5641 -178.5189 1.0948 0.4677 -179.7865 -121.6108 118.6297 -1.6017 58.7008 -61.0587 178.7099 34.5445 153.3877 -85.9264 -144.9879 -26.1446 94.5413 -0.8352 -177.5268 178.7794 2.0878 0.2424 176.7403 172.5216 -68.0095 -3.7034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 5 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 7 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.8739 AuxInfo=1/0/N:8,1,3,14,6,15,5,4/CRV:2.3,3.3,4.3,5.4,7.2/rA:17nC3HC3NN2B4HCHHHHHC3NHH/rB:s1;s1;s1;s3;s3;s6;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;s15;/rC:2.9942,1.7865,.8912;3.6066,2.4802,1.4447;2.9983,.4069,.831;2.0092,2.2064,.0603;1.9871,.0819,-.0463;3.9637,-.6457,1.581;4.6198,-1.2863,.7571;1.5559,3.5492,-.2133;2.4042,4.1882,-.4654;.8733,3.5041,-1.0608;1.032,3.9673,.6498;3.3025,-1.4345,2.259;4.7381,-.0244,2.3168;1.4044,1.1556,-.4991;.2857,1.1772,-1.4525;.5687,.7441,-2.3083;-.4904,.6781,-1.0671; 0.000000 1.078225 0.000000 1.380942 2.246183 0.000000 1.355357 2.131492 2.193267 0.000000 2.190600 3.255370 1.377536 2.127243 0.000000 2.707638 3.149187 1.613212 3.777155 2.661610 0.000000 3.478958 3.960595 2.345626 4.415897 3.073880 1.232796 0.000000 2.528985 2.845509 3.611817 1.443455 3.498019 5.158892 5.806203 0.000000 2.820739 2.830437 4.041240 2.088052 4.148603 5.475942 6.031053 1.091532 0.000000 3.355414 3.846655 4.205617 2.056996 3.739166 5.809517 6.347414 1.089184 1.779337 0.000000 2.943524 3.077618 4.071330 2.098414 4.061187 5.544520 6.362782 1.092811 1.782014 1.779371 0.000000 3.512905 4.009995 2.349996 4.445547 3.056841 1.232466 2.003282 5.830969 6.312171 6.427460 6.076515 0.000000 2.890109 2.883375 2.328207 4.185092 3.628101 1.235766 2.009747 5.412782 5.561765 6.228566 5.696273 2.013036 0.000000 2.204188 3.222184 2.206822 1.335211 1.302839 3.757825 4.228498 2.415399 3.193323 2.472488 3.060134 4.233028 4.520499 0.000000 3.633198 4.595621 3.628432 2.513580 2.464101 5.104136 5.453060 2.962392 3.811628 2.431753 3.572343 5.449523 5.956065 1.470000 0.000000 4.148057 5.131032 3.983885 3.134211 2.750807 5.346366 5.470911 3.637631 4.315876 3.044107 4.399334 5.751548 6.274179 2.034920 1.000000 0.000000 4.148005 5.132441 3.980838 3.139196 2.745116 5.348225 5.770734 3.627666 4.589293 3.137897 4.010560 5.469224 6.267462 2.034920 1.000000 1.632993 0.000000 3.8888016 1.6740703 1.1978775 -10.21691 -10.18926 -6.66412 -1.06758 -0.93909 -0.90665 -0.76960 -0.73757 -0.61798 -0.58264 -0.55191 -0.54817 -0.50027 -0.47800 -0.47234 -0.44132 -0.42998 -0.41724 -0.32516 -0.29482 -0.29380 -0.26356 -0.26303 -0.25378 -0.20782 0.07476 0.08827 0.10431 0.10560 0.12099 0.12731 0.12845 0.14193 0.14289 0.14660 0.16391 0.16932 0.17388 0.17866 0.18808 0.19085 0.19713 0.20263 0.20879 0.21583 0.21856 0.22605 0.22845 0.24193 0.24408 0.25418 0.26313 0.27271 0.28261 0.28755 0.29552 0.30512 0.30767 0.31608 0.32076 0.32890 0.33500 0.34790 0.35033 0.35776 0.36539 0.37204 0.37485 0.38566 0.38829 0.39687 0.40439 0.41158 0.41891 0.43595 0.44268 0.45766 0.47235 0.48116 0.49201 0.50160 0.52099 0.52574 0.57204 0.57900 0.60489 0.62288 0.64243 0.65679 0.68303 0.68664 0.72584 0.73805 0.74999 0.75953 0.76258 0.76967 0.78658 0.79172 0.80802 0.81772 0.83813 0.84069 0.86428 0.88830 0.90170 0.90956 0.92983 0.93731 0.95783 0.99594 1.02318 1.02939 1.03081 1.05240 1.06973 1.07970 1.08366 1.11908 1.15322 1.17733 1.17885 1.22314 1.24544 1.28977 1.29385 1.29855 1.32394 1.37458 1.40258 1.44868 1.46746 1.47807 1.50662 1.54329 1.55706 1.58032 1.60766 1.61263 1.61423 1.63422 1.68980 1.71391 1.72848 1.76142 1.77183 1.79170 1.81267 1.82640 1.87049 1.88460 1.88828 1.89789 1.96139 1.97255 2.00416 2.02748 2.03942 2.05522 2.07926 2.09880 2.16165 2.16373 2.21579 2.23949 2.27293 2.29289 2.31850 2.34410 2.35240 2.37479 2.41417 2.42130 2.42955 2.52300 2.57761 2.60828 2.61490 2.63069 2.66094 2.67135 2.67974 2.71159 2.74356 2.78939 2.80075 2.80155 2.82467 2.85842 2.88037 2.89018 2.90869 2.92897 2.96392 2.97977 2.98333 3.04497 3.08277 3.12116 3.12489 3.13723 3.18697 3.20649 3.21070 3.24335 3.26178 3.28911 3.35525 3.60371 3.66242 3.75903 3.81449 3.88969 3.93704 3.95055 4.04910 4.13091 4.16030 4.23416 4.31057 4.69200 4.78769 4.91953 5.14852 5.19218 5.52826 14.94723 23.99875 24.09724 24.13822 24.35707 35.71836 35.83144 35.93772 26 27 28 29 30 31 32 33 34 35 O|O|O|O|O|V|V|V|V|V -0.29380 -0.26356 -0.26303 -0.25378 -0.20782 0.07476 0.08827 0.10431 0.10560 0.12099 -0.00034 -0.00148 -0.00107 -0.02384 0.00017 -0.00461 0.00395 -0.00006 -0.00860 -0.00126 -0.00055 -0.00211 -0.00158 -0.03858 0.00028 -0.00757 0.00618 -0.00020 -0.01365 -0.00204 -0.00633 -0.02396 0.06119 0.00224 -0.09570 0.00477 -0.00471 -0.00406 0.01831 0.01077 0.00110 -0.00034 0.00174 -0.08784 -0.00467 0.00623 -0.01266 0.00123 0.01263 0.00072 0.00772 0.04102 -0.06257 0.00097 0.11245 0.00368 -0.00437 0.00624 0.01806 -0.01358 0.00165 0.00411 0.00362 0.11558 -0.00110 0.02567 -0.01436 0.00516 0.03315 0.00497 -0.01031 -0.03795 0.09865 0.00077 -0.15146 0.01116 -0.00869 -0.00785 0.02385 0.01090 0.00138 0.00158 0.00416 -0.12275 -0.00707 -0.00240 -0.01151 0.00060 0.00842 0.00194 0.01282 0.06675 -0.10046 0.00007 0.17722 0.00861 -0.00581 0.00567 0.02115 -0.01588 -0.00338 0.01652 0.01257 0.19652 0.00864 0.00203 -0.09321 -0.10901 0.38796 0.10790 0.00278 -0.04651 0.07766 0.00128 -0.17781 0.01527 -0.04906 0.03126 -0.06644 0.01067 0.00830 0.00576 0.00365 -0.13226 -0.01140 0.08750 -0.10651 0.01201 0.13405 -0.04003 -0.00230 0.04647 -0.09464 -0.00134 0.20079 0.01789 -0.05387 0.08787 -0.03783 -0.10132 -0.01586 -0.33424 -0.21671 0.13260 0.02153 3.08843 7.68712 -5.92953 -1.48588 2.34202 0.00082 -0.02751 0.01371 0.00219 -0.04355 -0.00385 -2.03187 0.37839 1.98205 0.01841 -0.00303 0.12322 0.08742 -0.05463 -0.00086 0.01395 -2.56689 2.43266 4.61386 -0.55853 0.00403 0.01155 -0.03619 -0.00037 0.04128 -0.06233 -1.74239 0.15666 1.86112 -0.16517 -0.01070 -0.00504 0.00873 0.00117 0.00053 0.00001 0.00015 0.00139 -0.00005 -0.00426 -0.00231 -0.00250 0.00057 -0.00340 0.00061 0.00183 0.00093 -0.00213 0.00239 0.00057 0.01278 0.00143 -0.00434 0.00238 -0.01156 -0.00022 0.00046 0.00345 -0.00380 -0.00093 0.00713 0.00195 -0.00604 0.00134 -0.00152 0.00074 0.00056 -0.00049 0.00055 0.00173 -0.00853 -0.00250 0.00269 0.00289 0.00931 -0.00030 0.00057 -0.00372 -0.00492 0.00030 0.00232 0.00599 0.00315 -0.02316 -0.00034 0.00555 -0.00377 -0.00095 0.00401 0.00062 0.00294 0.01045 0.00572 -0.04124 0.00031 0.02354 -0.01409 0.00734 0.06187 0.01045 0.00270 0.00153 0.00074 -0.02014 -0.00004 -0.18896 0.37009 -0.15541 -0.67784 0.03001 0.00274 -0.01375 -0.00871 -0.01484 -0.00390 -0.65998 2.67050 -0.55220 -6.17639 -0.04959 -0.00060 -0.00417 0.00460 0.00272 -0.00885 -0.00151 0.00170 -0.00375 -0.00460 0.00242 0.00007 -0.00013 0.00008 -0.00253 -0.00051 -0.00363 0.00232 -0.00047 -0.00947 0.00000 0.00072 0.00217 -0.00673 0.00249 0.01026 -0.00144 0.00163 0.00223 -0.00398 -0.00410 0.00040 -0.01110 -0.00549 0.02557 -0.00030 0.00225 0.00041 0.00031 0.00090 -0.00010 0.00066 -0.01794 -0.00888 0.04137 -0.00049 0.00336 0.00040 0.00039 0.00215 -0.00007 0.05570 0.01660 0.01168 -0.00623 -0.08114 0.00405 0.00416 0.01718 0.00098 -0.00653 0.00352 -0.01753 -0.00656 0.10591 -0.00507 -0.00312 0.00474 0.00007 0.00167 0.00090 -0.07523 0.01612 0.00461 -0.00042 0.09629 0.00417 0.00342 -0.02062 -0.00159 0.00650 -0.00180 0.04779 0.02354 -0.11478 0.00131 -0.00144 0.00439 0.00194 -0.02328 -0.00196 0.09025 0.02202 0.01832 -0.00143 -0.12973 0.00521 0.00658 0.03214 0.00041 -0.01259 0.00570 -0.02442 -0.00895 0.15546 -0.00826 0.00278 0.00183 0.00241 0.00041 0.00287 -0.12100 0.02379 0.00421 0.00591 0.15408 0.00519 0.00615 -0.03648 -0.00384 0.01116 0.00466 0.10068 0.04900 -0.22122 -0.00295 -0.04041 -0.16422 -0.02611 0.27693 0.01758 0.07388 0.01034 0.00029 -0.02344 -0.11236 0.04926 0.02156 0.01882 0.07873 0.02721 0.00831 -0.02890 -0.01414 0.04939 -0.00887 -0.03229 0.04071 0.02177 -0.05264 -0.07948 -0.09601 0.00439 0.00491 -0.01787 0.13559 0.04407 0.01752 -0.03529 0.05599 0.04555 -0.01566 0.45020 0.29152 -0.09998 0.01325 0.05750 -3.62996 6.89969 7.48097 -1.92569 0.01127 0.04808 -0.00220 -0.04345 -0.03893 -0.13028 -0.21802 -0.46951 0.74896 0.54803 -0.00411 0.10527 0.07316 0.01766 0.00226 -0.79917 -1.53639 2.22258 0.70062 -1.49677 0.00299 0.01966 0.04633 -0.03588 0.03863 -0.12404 -0.35331 -0.39645 0.70801 0.83873 0.00702 0.00554 -0.02007 -0.00967 -0.00817 -0.00043 -0.00085 0.00348 -0.00072 -0.00343 0.00119 -0.00511 -0.00705 -0.01658 -0.00282 0.00077 -0.00184 -0.00047 0.00686 0.00081 0.00507 -0.00379 -0.00869 0.01235 0.01896 0.00006 0.00028 0.00044 0.00222 -0.00299 -0.00313 -0.01389 0.00481 -0.02425 0.00669 -0.00029 -0.00208 -0.00168 0.00025 0.00144 -0.00478 -0.01115 0.00136 0.01261 -0.01583 0.00017 0.00003 -0.00107 0.00185 0.00154 0.00094 0.00453 0.00189 -0.00578 -0.00033 -0.00062 -0.00494 0.00065 -0.00506 -0.00024 0.00155 0.00734 0.00305 -0.00947 -0.00053 -0.00086 -0.00819 0.00106 -0.00838 -0.00050 -0.08816 -0.03035 0.05895 -0.02972 0.04869 0.00042 -0.00513 0.01336 -0.00773 -0.01966 -0.00701 0.01273 0.01291 -0.02935 0.00406 -0.01517 0.00052 0.00094 0.01012 -0.00096 0.10112 0.03874 -0.06913 -0.02316 -0.05720 -0.00093 -0.00437 -0.01459 -0.00784 0.02223 -0.00473 -0.02127 -0.00883 0.02946 0.00147 0.00085 0.02731 -0.00382 0.03000 0.00485 -0.13590 -0.04714 0.09038 -0.04195 0.07575 -0.00165 -0.00507 0.01527 -0.01036 -0.03063 -0.00985 0.01869 0.01879 -0.04663 0.00598 -0.01907 0.00523 0.00261 0.01195 -0.00136 0.15615 0.05910 -0.10649 -0.03242 -0.08842 -0.00250 -0.00390 -0.01871 -0.01154 0.03533 -0.00727 -0.05331 -0.02467 0.07116 0.00310 0.01697 0.09287 0.01756 0.01746 -0.04705 -0.14213 -0.04949 0.10320 -0.06266 0.07927 0.03560 -0.04967 0.07888 -0.08912 -0.04928 -0.01534 0.01641 0.02409 -0.04884 0.00906 -0.14153 0.00271 -0.03336 0.10973 0.01270 0.16421 0.06848 -0.11770 -0.04966 -0.10156 0.01630 -0.04315 -0.04564 -0.06970 0.03595 -0.01261 -0.03333 -0.01515 0.13571 0.00726 -1.36109 2.04193 0.90681 1.07533 -0.46113 -0.03360 -0.02154 0.03525 -0.02569 0.01959 0.09820 -0.43261 -0.03293 -0.86658 -0.01931 -0.01166 -0.00497 0.00967 -0.03109 0.00692 -1.27423 1.09881 -0.34058 0.38319 0.23626 0.04511 0.02167 -0.04193 -0.02063 -0.04080 0.00388 -0.27188 0.34748 -0.70818 0.10905 -0.00105 0.00414 -0.01120 0.00178 0.01926 -0.00111 0.00033 0.00100 -0.00001 0.00057 0.00022 -0.00024 -0.00247 0.00000 0.00311 0.00236 -0.00113 0.00063 0.00034 0.00039 -0.00315 0.00101 -0.00180 -0.00295 0.00314 -0.00012 -0.00243 -0.00350 0.00194 0.00434 0.00052 -0.00609 0.00440 0.00309 -0.01099 -0.00125 0.00042 -0.00090 -0.00021 0.00049 0.00248 -0.00141 0.00167 -0.00296 -0.00322 -0.00068 -0.00229 0.00301 0.00282 -0.00419 0.00148 0.01608 0.00798 -0.03346 0.00019 -0.00461 -0.00434 0.00056 -0.00544 -0.00095 0.00237 0.02598 0.01288 -0.05424 0.00032 -0.00738 -0.00710 0.00095 -0.00898 -0.00152 0.06515 0.03385 -0.10164 -0.04591 -0.00900 -0.00464 -0.00737 0.00853 0.00373 -0.01012 0.00588 0.06324 0.02601 -0.18543 0.00081 -0.00841 -0.00832 0.00191 -0.00482 -0.00101 -0.06621 -0.06925 0.10094 -0.05221 0.00985 -0.00302 -0.00758 -0.00879 0.00185 0.01112 -0.00652 -0.07403 -0.03660 0.15024 -0.00117 0.01898 0.02166 -0.00427 0.02955 0.00405 0.09962 0.05540 -0.15442 -0.06625 -0.01257 -0.00542 -0.01152 0.01496 0.00480 -0.01247 0.00938 0.09164 0.03710 -0.27107 0.00106 -0.00905 -0.01339 0.00285 -0.00706 -0.00206 -0.10202 -0.10396 0.15679 -0.07588 0.01381 -0.00379 -0.01059 -0.01731 0.00107 0.01392 -0.01215 -0.13576 -0.07001 0.29044 0.00212 0.12205 0.04468 0.01382 -0.00393 0.02805 0.09187 0.05179 -0.14036 -0.07790 -0.02251 -0.00690 0.01866 0.01670 0.00374 -0.03529 0.00671 0.07098 0.02710 -0.21671 0.00259 0.00130 -0.00445 0.01233 -0.01943 0.00959 -0.09540 -0.09361 0.14258 -0.08340 0.02546 -0.00065 0.00881 -0.00037 0.00521 0.02879 -0.02283 -0.12063 -0.05848 0.23317 0.01368 -0.09347 0.95488 -0.01916 -0.99208 0.11816 0.01402 -0.01405 -0.02907 -0.03324 -0.00239 0.01939 0.22008 0.02107 0.12120 -0.14568 -0.00396 -0.00231 -0.00318 -0.01509 0.00371 0.15955 0.38083 -0.11012 -0.31109 0.17712 -0.00978 -0.02957 0.00880 -0.03007 0.00156 -0.00181 0.24973 -0.16262 0.04989 -0.13393 -0.00859 -0.00207 -0.00299 0.00673 0.01393 -0.00044 -0.00003 -0.00382 -0.00078 0.00294 -0.00098 0.00157 -0.00040 -0.00455 0.00269 0.00001 -0.00008 -0.00064 0.00009 0.00111 -0.00428 -0.00857 0.01124 0.00001 -0.00288 -0.00034 -0.00005 0.00007 -0.00105 -0.00284 0.00432 -0.00552 -0.00033 0.01002 -0.00828 -0.00097 0.00003 0.00211 -0.00048 -0.00191 0.00509 0.00285 -0.01180 0.00191 0.00158 -0.00042 -0.00004 0.00057 -0.00158 0.00233 -0.00008 -0.00245 -0.00119 0.00633 -0.00004 -0.00213 0.00069 0.00058 -0.00815 -0.00341 -0.00013 -0.00368 -0.00179 0.00961 -0.00005 -0.00347 0.00059 0.00087 -0.01366 -0.00567 0.07605 -0.11116 0.00438 0.02627 0.04863 -0.00006 -0.00203 0.00452 0.01154 0.00447 0.00109 -0.08634 -0.04463 -0.08616 0.00319 0.00011 -0.00339 0.00094 -0.00259 -0.00182 -0.09027 -0.04126 -0.09846 0.01693 -0.05883 -0.00024 -0.00205 -0.00542 0.00917 -0.00130 0.00047 0.01138 0.00559 -0.02914 0.00003 0.01415 0.00851 -0.00435 0.06898 0.02727 0.10086 -0.14667 0.00588 0.04140 0.06378 0.00276 -0.01435 0.00244 0.02376 0.01165 0.00086 -0.11325 -0.05844 -0.11182 0.00421 -0.00024 -0.00299 0.00649 -0.00438 -0.00388 -0.11988 -0.05447 -0.12991 0.02803 -0.07697 0.00210 -0.01239 -0.00231 0.02068 -0.00024 -0.00041 0.00038 0.00089 -0.01713 -0.00003 -0.11159 -0.06692 0.03531 -0.41061 -0.19606 0.05824 -0.09803 0.01835 0.01688 0.05737 0.02471 0.03038 -0.00398 0.16655 0.07215 0.00061 -0.08670 -0.04323 -0.07281 0.00355 -0.04313 0.01359 -0.01841 -0.20502 -0.06823 -0.06882 -0.02388 -0.09769 0.00979 -0.06910 0.01745 0.02799 -0.07343 0.12342 0.03781 -0.01225 -0.11293 -0.06561 0.16173 -0.00082 -1.02314 -0.84621 1.36308 -4.38745 -2.04046 0.01237 -0.01309 -0.00439 -0.01175 0.00515 0.13505 0.17281 -0.70809 0.07474 0.57192 0.00077 -0.02528 -0.01575 -0.00381 -0.00006 0.10257 0.10925 -0.13262 -0.23822 -0.06145 -0.01182 -0.00917 -0.01522 -0.01108 -0.01000 0.14835 0.14582 0.33453 0.05597 -0.31115 0.00830 -0.00091 0.00223 -0.00005 -0.00398 -0.00000 -0.00043 0.00355 0.00182 -0.00151 -0.00052 -0.01482 -0.00972 -0.01380 -0.00315 0.00243 0.00152 0.00044 -0.00272 -0.00180 0.00612 -0.01562 0.00068 0.00555 0.01723 0.00107 -0.00120 -0.00068 0.00582 0.00339 -0.00264 -0.00149 -0.00049 -0.00540 0.00518 0.00069 -0.00001 -0.00099 0.00074 0.00081 -0.00598 -0.00716 -0.01230 0.00777 -0.01496 0.00120 -0.00163 -0.00114 0.00748 0.00139 0.09692 0.01648 0.09515 0.04486 0.07877 0.00045 0.00087 0.00092 0.00256 0.00495 0.15137 0.02776 0.14745 0.07108 0.12689 0.00818 0.01304 -0.01143 0.01102 -0.00073 0.12826 0.02313 0.12547 0.06977 0.13379 -0.03922 -0.04034 0.01270 -0.04222 0.00616 0.00961 0.01482 0.04060 -0.02730 0.04437 0.29047 0.20502 0.33030 0.81113 -0.47301 -0.00301 -0.00763 -0.00599 -0.00220 -0.00159 -0.00038 -0.00028 -0.00032 -0.00111 -0.00018 0.00747 -0.00398 0.00365 -0.00150 0.00465 0.00080 -0.00011 0.00012 0.00186 0.00084 0.00423 -0.00099 0.00311 0.00425 0.00233 0.00086 0.00070 0.00028 0.00179 0.00109 -0.00063 -0.00153 -0.00057 0.00193 0.00032 -0.01787 0.00848 0.00021 0.00560 -0.00024 -0.00102 -0.00251 -0.00094 0.00316 0.00052 -0.02859 0.01309 0.00031 0.00887 -0.00035 0.02394 0.01148 -0.01393 0.00985 -0.00469 -0.00526 -0.01003 0.02593 0.01157 -0.01731 0.00062 -0.01019 -0.00689 0.01572 0.00093 0.01798 -0.01603 0.00238 0.00662 -0.00398 -0.03177 -0.00722 0.01926 0.00848 0.00808 -0.00208 -0.01099 -0.03097 0.00639 0.01185 0.00244 0.00765 0.00350 -0.00958 -0.00108 0.07097 -0.01953 -0.00231 -0.01742 -0.00017 0.03353 0.01686 -0.01864 0.01329 -0.00607 -0.01109 -0.01700 0.06055 0.02666 -0.03480 0.00066 -0.01653 -0.01062 0.02360 0.00148 0.03514 -0.03774 0.00674 0.01133 -0.00958 -0.04494 -0.00914 0.02723 0.01160 0.01068 -0.00450 -0.01842 -0.06814 0.01763 0.02508 0.01226 0.01646 -0.00088 -0.02497 -0.01005 0.55635 -0.42545 0.03542 -0.31777 0.01281 0.02716 0.01898 -0.02254 0.01355 0.01516 0.06380 -0.02887 -0.04548 -0.03213 -0.01954 -0.00207 -0.01512 -0.00997 0.02647 0.00981 -0.14638 0.10904 -0.03847 0.15156 0.00964 -0.03864 -0.00846 0.02552 0.01370 0.00162 0.04484 -0.00109 0.04094 -0.02766 0.00187 0.02179 -0.02788 -0.04072 0.05167 -0.01748 7.51733 -6.37606 -0.56594 -7.19241 0.21208 0.00199 -0.00238 -0.02300 0.01198 0.01561 0.10329 -0.36504 0.83526 0.17174 -1.19617 -0.00695 0.00860 0.00713 -0.01880 0.01089 -0.29938 0.83790 0.36716 1.12722 -0.28736 0.00174 -0.01773 -0.00102 0.00732 -0.00241 0.07338 -0.40529 -1.71708 0.14321 0.68386 -0.00014 0.00083 -0.00171 -0.00219 0.00186 -0.00269 -0.00028 -0.00017 -0.00177 -0.00267 0.00466 0.00237 -0.00292 -0.00469 -0.00188 0.00042 -0.00209 -0.00191 -0.00023 0.00207 -0.01357 -0.00543 0.00837 0.00266 0.00893 -0.00071 0.00071 0.00368 -0.00162 -0.00683 -0.00261 -0.00125 0.00247 -0.00347 0.00090 -0.00373 -0.00135 0.00042 -0.00189 -0.00086 0.01287 0.00308 -0.00851 0.00444 -0.00865 -0.00123 -0.00060 -0.00274 -0.00285 0.00676 0.03462 0.00822 -0.02328 0.01539 -0.01517 0.00217 -0.00462 0.00854 0.00245 0.00541 0.06079 0.01294 -0.03949 0.02834 -0.03690 0.01081 -0.00870 -0.01031 -0.02361 0.01462 0.04735 0.01067 -0.02458 0.01644 -0.05371 -0.31214 0.19754 0.21938 0.32794 0.07584 0.00972 -0.00322 0.00399 0.00985 -0.02059 -1.79021 1.70947 -3.22696 0.15142 2.66376 -0.00168 -0.00029 0.00191 -0.00114 -0.00040 -0.00660 0.00322 -0.00455 -0.00204 0.00401 -0.00167 -0.00074 0.00031 0.00002 0.00107 -0.00179 0.00261 -0.00556 -0.00020 0.00459 -0.00156 -0.00045 0.00106 0.00084 0.00053 0.00174 -0.00220 -0.00040 -0.00120 -0.00008 0.01075 0.00367 -0.00612 -0.01828 -0.00395 -0.00019 0.00425 0.00181 -0.00946 0.00055 0.01519 0.00774 -0.00989 -0.02860 -0.00319 0.02392 0.00331 -0.00046 -0.01609 -0.00188 0.01231 0.00663 -0.01170 -0.02342 0.00039 -0.34896 0.27461 0.00887 0.18273 -0.05296 0.00841 -0.01330 -0.01422 -0.00359 0.00212 -2.00201 -0.24826 -1.67444 3.27705 -0.37857 0.00272 0.00068 -0.00179 -0.00078 -0.00060 0.00333 0.00223 0.00372 -0.00210 -0.00302 0.00090 -0.00079 -0.00072 0.00003 -0.00080 0.00075 -0.00261 0.00019 0.00303 -0.00028 -0.00118 -0.00072 0.00093 -0.00121 0.00034 0.00557 0.00261 -0.00048 -0.00276 0.00297 -0.04498 -0.01701 0.02633 0.00692 0.01897 0.00141 -0.00158 -0.00815 0.00171 -0.00690 -0.08053 -0.03144 0.04732 0.01271 0.04394 0.01115 -0.02028 -0.00704 -0.01817 -0.00863 -0.05970 -0.01891 0.03863 0.00453 0.05184 -0.33981 0.24372 0.00681 0.33579 -0.22025 -0.01683 0.00300 0.00411 0.01008 0.01879 -1.81665 1.63657 4.27436 0.94487 -2.25384 -0.00058 -0.00006 0.00017 0.00108 0.00032 0.00328 -0.00294 -0.00383 -0.00096 0.00015 0.00146 -0.00019 -0.00097 0.00074 -0.00077 0.00016 0.00198 0.00588 0.00168 -0.00320 0.00236 0.00143 -0.00165 -0.00023 -0.00028 -0.00665 0.00334 0.00690 -0.00018 -0.00458 -0.08789 0.09720 -0.02714 0.04807 -0.07503 0.00009 0.00113 -0.00112 0.00254 -0.00218 -0.13742 0.15200 -0.04019 0.07632 -0.12089 0.00738 0.01292 -0.00366 0.01146 0.02215 -0.11711 0.12876 -0.03290 0.07420 -0.12738 -0.04240 -0.03611 0.05685 -0.04369 -0.14164 -0.00185 0.04783 -0.00453 -0.02500 -0.04203 0.22863 0.26177 -0.98756 0.78884 0.98254 -0.00259 0.00097 -0.00199 0.00404 -0.00154 0.00064 0.00067 -0.00024 0.00136 -0.00005 -0.00829 0.00296 -0.00479 -0.00054 -0.00506 0.00086 0.00001 -0.00017 0.00200 0.00071 0.00174 -0.00919 -0.00395 -0.00297 0.00093 -0.00038 -0.00036 0.00086 -0.00093 -0.00112 -0.00535 -0.14294 -0.08177 -0.02350 -0.00360 0.00127 -0.00435 0.00055 0.00907 0.00169 -0.00792 -0.22289 -0.12766 -0.04165 -0.00597 -0.00341 -0.01826 -0.00067 0.03226 0.00889 -0.00890 -0.22534 -0.12924 -0.02675 -0.00624 0.02938 0.05005 0.06152 -0.11117 -0.05174 -0.00114 0.01165 0.01391 -0.03133 0.00281 0.04906 0.00133 0.10095 1.16548 0.18359 0.00494 0.00541 0.00707 0.00412 0.00286 0.00016 -0.00028 -0.00077 -0.00144 0.00011 0.00045 0.00380 0.00243 -0.00299 0.00038 0.00001 0.00078 0.00013 -0.00277 -0.00031 -0.00493 0.00886 0.00066 0.00344 -0.00290 0.00012 -0.00020 0.00055 -0.00136 -0.00123 -0.00061 -0.00829 -0.00397 0.01858 -0.00014 0.00146 0.00592 0.00010 -0.00108 -0.00007 -0.00101 -0.01338 -0.00642 0.03031 -0.00022 0.00269 0.01038 0.00016 -0.00230 -0.00018 -0.01442 0.04587 -0.04835 -0.02239 0.07692 0.00848 0.00495 -0.01067 -0.00095 0.02875 0.00065 -0.02939 -0.01917 0.05644 0.00315 0.00310 -0.00668 -0.00054 0.00180 0.00162 0.01408 -0.02394 0.07161 -0.01933 -0.08963 0.00611 0.00437 0.01333 0.00239 -0.03589 0.00280 0.04112 0.01971 -0.09412 0.00087 -0.00888 -0.04506 0.00001 0.02267 0.00177 -0.02407 0.07311 -0.07721 -0.03764 0.12543 0.02224 0.02156 -0.01406 -0.00607 0.06094 0.00107 -0.04488 -0.02946 0.08526 0.00456 0.00327 -0.01236 0.00079 0.01582 0.00259 0.02390 -0.03811 0.11430 -0.03276 -0.14626 0.01589 0.01914 0.01993 0.00257 -0.07840 0.00076 0.07420 0.04199 -0.19783 -0.00497 -0.06843 0.06453 -0.04346 -0.09772 -0.01958 -0.00560 0.07870 -0.08741 -0.07591 0.12431 -0.10832 -0.11414 -0.09339 0.17039 0.04947 -0.00313 -0.01816 -0.01467 0.03739 0.00759 0.02192 -0.10268 -0.01033 -0.15138 0.04295 0.00964 -0.04602 0.13107 -0.06733 -0.15074 -0.08607 -0.10483 0.00682 0.13575 0.01240 0.01810 0.08212 0.04470 -0.24408 -0.01575 0.45915 0.58454 -0.35677 5.77801 0.61505 0.03455 0.03505 -0.01711 -0.10353 0.01253 -2.05503 -4.43773 -0.82422 1.51992 1.21444 -0.00668 0.00546 0.00446 -0.03035 0.00663 -0.46706 -0.16585 0.47996 0.47247 -0.12910 -0.00261 0.00190 0.04002 -0.09249 -0.04800 -1.69039 -3.88061 -0.62967 1.35437 0.35517 0.00294 -0.00252 0.00540 -0.00905 -0.00342 -0.00107 -0.00157 0.00131 -0.00185 0.00882 0.00049 0.00009 0.00208 -0.01574 -0.00027 0.00330 0.00349 -0.00090 -0.00090 0.00252 0.01992 0.00493 -0.02167 0.01138 -0.01037 0.00075 0.00302 -0.00039 0.00185 0.00033 0.00111 0.00420 -0.00420 -0.02133 0.00137 -0.00114 -0.00253 -0.00039 -0.00228 -0.00638 -0.01470 -0.01447 0.01245 0.01093 0.00859 0.00061 0.00289 -0.00148 0.00218 -0.00031 0.00174 -0.00194 -0.00124 0.00231 -0.00027 -0.01440 -0.01478 0.00034 -0.00338 0.00031 0.00284 -0.00315 -0.00203 0.00368 -0.00045 -0.02332 -0.02379 0.00056 -0.00526 0.00051 0.00705 -0.01683 0.00960 -0.01949 -0.01541 -0.00904 -0.01112 0.01404 -0.00192 0.02589 -0.01529 0.01835 0.01302 0.02133 0.00109 0.00068 -0.01515 0.00288 -0.01643 0.00263 0.00139 0.00325 -0.02171 -0.01502 0.01696 -0.00789 -0.01109 -0.01740 -0.00170 -0.02838 -0.00849 0.00907 0.00600 -0.01135 0.00147 0.06757 0.06751 -0.00192 0.00948 -0.00221 0.00992 -0.02469 0.01274 -0.02627 -0.02107 -0.01928 -0.01963 0.02751 -0.00430 0.04875 -0.02297 0.02642 0.01900 0.03484 0.00182 -0.00160 -0.02715 0.00772 -0.03256 0.00488 0.00235 0.00351 -0.03071 -0.01993 0.02326 -0.01622 -0.01975 -0.03384 -0.00513 -0.05501 -0.00973 0.01846 0.01079 -0.03903 0.00095 0.17270 0.21696 -0.01149 0.15059 0.00967 0.00390 -0.02616 0.01740 -0.03715 -0.01281 0.00770 -0.01713 -0.01666 0.05456 0.00937 -0.02325 0.03073 0.02086 0.03247 0.00183 0.01559 0.00892 -0.00650 0.00741 -0.00675 0.01250 0.00737 -0.03568 -0.02910 0.01155 0.00577 -0.01007 0.00388 0.04465 0.00983 0.01452 -0.03049 -0.01027 -0.08130 -0.01221 -1.45306 -2.68570 -0.48992 0.30838 0.29951 -0.00760 -0.02181 0.01799 -0.01875 -0.01266 -0.51250 -0.81868 0.04800 -0.37915 0.59370 -0.00982 0.02138 0.01466 0.00979 0.00194 -0.08260 -0.28754 0.07155 -0.41723 0.11568 0.01604 0.00590 -0.02888 -0.01386 0.01230 -0.58269 -0.65433 -0.16205 -0.13604 -0.63207 0.00077 -0.00314 0.00709 0.00007 -0.00903 -0.00035 -0.00137 0.00112 0.00035 -0.00911 0.00019 -0.00095 0.00093 0.00124 -0.00148 0.00128 0.00085 -0.00038 0.00244 -0.00122 0.00026 -0.00156 0.00196 0.00228 -0.00278 0.00038 -0.00057 0.00109 0.00003 -0.00207 -0.00136 0.00276 -0.00305 0.00062 0.00509 0.00014 -0.00180 -0.00017 0.00002 0.00517 -0.00093 0.00085 -0.00230 0.00270 0.00286 0.00051 -0.00079 -0.00060 -0.00076 0.00238 0.00635 -0.01430 0.01922 -0.00067 -0.02608 -0.00357 -0.00318 0.01130 0.00043 -0.00432 0.01583 -0.02070 0.02844 0.00289 -0.05411 0.00608 0.02137 0.00790 -0.01258 -0.02984 0.01619 0.00579 0.00908 0.00045 -0.03546 -0.18626 -0.24045 0.12989 -0.01222 -0.15813 -0.00044 0.00217 0.00181 -0.00666 -0.00989 -1.09643 -2.08579 -1.12206 -0.42670 -2.58035 0.00057 0.00042 -0.00210 -0.00134 0.00167 -0.00394 -0.00253 -0.00112 -0.00274 0.00048 -0.00088 0.00108 0.00279 0.00073 -0.00181 0.00187 0.00317 0.00304 0.00049 0.00587 0.00187 -0.00099 -0.00123 -0.00092 -0.00091 0.00604 0.01032 0.00441 0.00231 0.01177 -0.00169 0.00850 -0.02275 0.00008 0.02532 -0.00270 -0.00379 -0.01098 -0.00171 0.00397 -0.01029 0.01250 -0.03269 0.00401 0.05297 -0.00203 0.01913 0.00513 0.00476 0.01623 -0.01598 0.01274 -0.00229 0.00005 0.03504 -0.06099 -0.28878 -0.14347 -0.21521 0.24991 0.00242 0.00176 0.00114 -0.00648 0.00764 -1.09675 -2.06914 1.04235 -0.52351 3.12829 -0.00016 -0.00187 0.00002 -0.00123 0.00031 0.00518 0.00887 -0.00518 0.00288 -0.01310 -0.00180 0.00273 -0.00036 0.00077 0.00241 0.00277 0.00330 -0.00327 0.00085 -0.00703 -0.00017 -0.00108 0.00147 -0.00119 -0.00157 -0.00462 -0.00387 0.00245 -0.00307 0.00057 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 H 1S 2S 3S 4S 5PX 5PY 5PZ 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 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 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 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|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10432 0.88469 0.20145 0.24163 0.20267 0.74747 0.47600 0.52772 0.48301 0.45986 0.24767 0.19740 0.29654 0.07419 0.04207 0.00559 0.04239 0.01084 0.01212 0.01760 0.01495 0.01956 0.27195 0.49251 0.07003 -0.02998 0.00926 0.00752 0.00923 1.10467 0.88464 0.19416 0.23601 0.18264 0.76802 0.47065 0.53590 0.45063 0.49655 0.21744 0.15840 0.24642 0.11617 -0.00468 -0.04811 -0.00654 0.01389 0.01468 0.01597 0.02279 0.01708 1.09523 0.89605 0.27464 0.25178 0.28096 0.85023 0.62463 0.58003 0.63600 0.60228 0.40207 0.29886 0.44357 -0.16805 -0.05886 -0.00968 -0.06563 0.00956 0.00432 0.00927 0.00995 0.01104 1.09555 0.89572 0.23647 0.30418 0.23431 0.87545 0.54657 0.65776 0.54268 0.77624 0.33663 0.38327 0.37430 -0.00538 -0.03556 -0.00550 -0.02129 0.00605 0.00401 0.00867 0.00747 0.00992 1.13177 0.85543 0.16565 0.16702 0.16634 0.58938 0.36913 0.37247 0.36993 0.29424 0.19685 0.19670 0.21281 0.04497 0.00532 0.02056 0.01185 0.00354 0.01706 0.01847 0.00381 0.01983 0.25772 0.54459 0.33447 0.02051 0.00384 0.00384 0.00438 1.10431 0.88498 0.22369 0.19000 0.22699 0.73573 0.53090 0.47125 0.53662 0.47717 0.31805 0.17637 0.33957 0.13930 -0.00052 -0.01581 0.01260 0.00886 0.01138 0.01290 0.01190 0.01774 0.27314 0.48674 0.06092 -0.00169 0.00954 0.00641 0.00569 0.27106 0.46528 0.05016 -0.00205 0.00890 0.00378 0.01065 0.27307 0.48778 0.04873 -0.01064 0.00694 0.00461 0.00994 0.25779 0.54478 0.33432 0.02041 0.00362 0.00446 0.00399 0.25825 0.54541 0.36018 0.00479 0.00433 0.00326 0.00422 1.10437 0.88503 0.20488 0.22555 0.20389 0.74830 0.49603 0.49206 0.49641 0.31521 0.14846 0.10417 0.20695 0.04586 0.08863 0.03552 0.07675 0.01796 0.02040 0.03672 0.03172 0.04016 1.09534 0.89601 0.23880 0.31732 0.23879 0.84551 0.56040 0.69132 0.55906 0.70140 0.35965 0.61401 0.35187 -0.10537 -0.00217 0.10763 -0.00783 0.00385 0.00661 0.00520 0.00270 0.00487 0.27552 0.40788 -0.00232 -0.01292 0.00906 0.01606 0.01794 0.27542 0.40785 -0.00350 -0.01278 0.01692 0.01661 0.00959 -18.0965 4.4821 -6.7329 19.8218 -124.9045 -54.8326 -65.6875 17.1413 -26.4423 6.7138 -43.0963 26.9756 16.1207 17.1413 -26.4423 6.7138 -674.5336 -148.3860 -80.5838 -126.4417 1.4671 -122.4520 -174.9810 -50.8815 -14.1566 17.9525 -3617.0059 -1029.0776 -489.0683 -23.1173 -757.5078 -176.8901 82.7824 -423.7341 83.1732 -596.2793 -673.6556 -275.5002 96.9554 -117.3040 -45.3431 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.8739 AuxInfo=1/0/N:8,1,3,14,6,15,5,4/CRV:2.3,3.3,4.3,5.4,7.2/rA:17nC3HC3NN2B4HCHHHHHC3NHH/rB:s1;s1;s1;s3;s3;s6;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;s15;/rC:2.9403,1.7472,.8964;3.4878,2.4483,1.508;3.0252,.384,.7876;1.9391,2.1868,.0287;2.05,-.0208,-.1409;4.0198,-.6294,1.5491;4.6923,-1.2705,.7337;1.5232,3.5454,-.2105;2.3885,4.2078,-.1452;1.101,3.6207,-1.2143;.773,3.8788,.5155;3.3797,-1.4335,2.2379;4.7832,.0127,2.2827;1.4456,1.065,-.5488;.4406,1.134,-1.5323;.3091,.206,-1.9137;-.4452,1.4524,-1.1557; 0.000000 1.079562 0.000000 1.370160 2.234816 0.000000 1.395833 2.157573 2.237266 0.000000 2.234815 3.298909 1.406047 2.216859 0.000000 2.690661 3.123610 1.611282 3.817290 2.665870 0.000000 3.493258 3.984978 2.349422 4.475519 3.051052 1.236193 0.000000 2.543024 2.831372 3.639620 1.440909 3.605621 5.172876 5.841982 0.000000 2.728416 2.652859 3.987145 2.077749 4.242193 5.378749 6.007735 1.091725 0.000000 3.368702 3.805594 4.264568 2.074588 3.913264 5.849766 6.373161 1.091622 1.773513 0.000000 3.063619 3.225142 4.166515 2.111768 4.155518 5.651008 6.474891 1.095814 1.776122 1.779420 0.000000 3.479847 3.951283 2.352085 4.479025 3.069592 1.237246 2.003046 5.850691 6.203726 6.531091 6.162910 0.000000 2.885621 2.865377 2.337510 4.230352 3.653162 1.238219 2.013515 5.415167 5.406368 6.229435 5.843919 2.015771 0.000000 2.188112 3.211607 2.178233 1.354756 1.307926 3.728116 4.200110 2.504578 3.305935 2.663326 3.082583 4.212923 4.501590 0.000000 3.538762 4.500703 3.553098 2.406374 2.420700 5.041408 5.384649 2.955350 3.894449 2.592479 3.440556 5.426287 5.888131 1.407882 0.000000 4.146637 5.180724 3.834761 3.217649 2.494936 5.143746 5.329324 3.940398 4.844188 3.574445 4.427780 5.417702 6.137137 1.972928 1.011927 0.000000 3.969850 4.853483 4.118448 2.761774 3.070206 5.620199 6.113831 3.024761 4.079709 2.663867 3.188206 5.871499 6.421220 2.023304 1.013776 1.642207 0.000000 3.8922109 1.6795920 1.1972981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 1 6 7 7 5 1 6 1 1 1 1 1 6 7 1 1 0.010502877 -0.010736907 0.009023644 -0.000191930 0.001469353 -0.000219453 0.001489244 0.007526959 0.001567150 -0.030387068 0.050838229 -0.023539056 -0.007292680 -0.041930326 -0.008409257 -0.001075968 0.002082189 -0.000890496 0.000668047 -0.000960291 -0.000481422 0.005965665 0.006430684 0.004007919 0.000140754 0.001901510 0.000301564 -0.000023873 0.001078167 0.000937366 -0.000107595 0.001705151 0.000462183 -0.000276985 -0.000995321 0.000673812 0.000850751 0.000108873 0.000617347 -0.008714168 -0.029349042 -0.008512680 0.031844631 0.024806388 0.028014288 0.003019403 -0.006807641 -0.007468263 -0.006411107 -0.007167976 0.003915355 0.050838229 0.014051805 10 -347.003844093 PT103982S 2021-03-12T13:10:33.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C H C N N B H C H H H H H C N H H -0.309740 0.169482 -0.087403 0.021753 -0.227538 -0.233116 -0.169352 -0.413968 0.159244 0.192218 0.179560 -0.169378 -0.180443 -0.025017 -0.484982 0.288798 0.289882 -1.00000 -10.21366 -10.18949 -6.66387 -1.05681 -0.94938 -0.90794 -0.76646 -0.73459 -0.61988 -0.58968 -0.55702 -0.53250 -0.50324 -0.48003 -0.46571 -0.44121 -0.42714 -0.41968 -0.34112 -0.30099 -0.29056 -0.26723 -0.26003 -0.25448 -0.19779 0.07217 0.08882 0.10325 0.10592 0.12202 0.12609 0.13171 0.14028 0.14192 0.14988 0.16224 0.17156 0.17632 0.18053 0.18733 0.19271 0.19543 0.20344 0.20710 0.21377 0.21852 0.22215 0.23174 0.24532 0.24742 0.26058 0.26270 0.26617 0.27950 0.28501 0.29504 0.29830 0.30515 0.31067 0.31478 0.32968 0.33625 0.33813 0.35359 0.35982 0.36877 0.37137 0.38436 0.38608 0.38935 0.39586 0.40047 0.40817 0.42359 0.43200 0.44607 0.46276 0.47109 0.47957 0.49011 0.49778 0.51856 0.52876 0.57139 0.58996 0.60124 0.61172 0.61930 0.65153 0.68198 0.70273 0.72839 0.73171 0.74464 0.75038 0.75966 0.77741 0.78406 0.79748 0.80105 0.81357 0.82448 0.84420 0.86587 0.87508 0.89420 0.91026 0.92518 0.93573 0.95367 0.99902 1.02436 1.03259 1.03889 1.04544 1.06390 1.08013 1.08566 1.11241 1.14492 1.17077 1.17413 1.19958 1.24466 1.28151 1.30358 1.32570 1.36067 1.37495 1.40620 1.42665 1.46081 1.47603 1.49906 1.53415 1.55977 1.59557 1.60398 1.61431 1.62151 1.68744 1.69586 1.70524 1.74148 1.75239 1.77176 1.79899 1.81036 1.83395 1.85938 1.86766 1.87744 1.89454 1.92276 1.96256 1.98264 2.00022 2.03040 2.05275 2.08390 2.10509 2.13092 2.18161 2.21705 2.25956 2.27011 2.28680 2.30173 2.32117 2.34341 2.35947 2.37865 2.41594 2.42303 2.53305 2.56077 2.60325 2.61414 2.63347 2.65869 2.67621 2.69632 2.71048 2.74789 2.76714 2.78706 2.83136 2.83708 2.85000 2.87042 2.90145 2.91382 2.93039 2.95540 2.97004 2.99395 3.04569 3.06347 3.09852 3.12032 3.13135 3.13636 3.18408 3.20275 3.21628 3.25321 3.29836 3.40590 3.59801 3.68129 3.73139 3.81622 3.86777 3.93422 3.95871 3.99508 4.12349 4.15180 4.21413 4.27891 4.67546 4.80527 4.90391 5.13296 5.25910 5.45774 14.94587 23.97188 24.07651 24.12570 24.36982 35.68682 35.84048 35.92672 26 27 28 29 30 31 32 33 34 35 O|O|O|O|O|V|V|V|V|V -0.29056 -0.26723 -0.26003 -0.25448 -0.19779 0.07217 0.08882 0.10325 0.10592 0.12202 0.00059 0.01608 -0.01810 0.00188 -0.00043 -0.00427 0.00408 -0.00019 0.00818 0.00176 0.00100 0.02618 -0.02899 0.00297 -0.00065 -0.00705 0.00632 -0.00047 0.01296 0.00279 -0.01478 -0.00671 0.00252 -0.04299 0.10454 0.00287 -0.00602 0.00007 -0.01726 0.00467 -0.00316 0.06455 -0.06129 -0.00134 0.01595 0.00634 -0.01299 -0.00017 -0.01107 -0.00937 0.01185 0.01271 0.01383 0.04583 -0.11582 0.00464 -0.00397 0.00266 -0.01954 -0.01505 -0.00342 -0.07814 0.08390 -0.00834 0.00122 0.02534 -0.01473 0.00621 -0.03024 -0.00929 -0.02352 -0.00823 0.00222 -0.06970 0.16520 0.00723 -0.01012 -0.00310 -0.02543 0.01472 -0.00491 0.09049 -0.08328 -0.00367 0.02486 -0.00009 -0.01053 -0.00516 -0.00540 -0.01418 0.02022 0.02069 0.02281 0.07405 -0.18097 0.00800 -0.00529 0.00253 -0.02325 -0.01632 -0.00367 -0.11214 0.14565 -0.02313 -0.00319 -0.02626 -0.05718 -0.13833 -0.38846 -0.01749 -0.01013 -0.01842 -0.01064 -0.05547 0.19035 0.01730 -0.06656 0.04426 0.06933 -0.03794 -0.00071 0.08714 -0.07957 0.00071 0.03654 0.10362 -0.10823 0.09524 -0.14213 0.10655 0.00533 0.01041 0.00606 0.06566 -0.21034 0.02954 -0.07133 0.07249 0.02031 -0.06286 0.21455 -0.32580 -0.23459 -0.07640 0.25501 0.25305 9.77924 -5.02214 -1.56482 17.79792 -0.01351 -0.00726 -0.02012 -0.01098 0.02498 0.29515 -1.71594 -0.80303 -1.24215 -1.59557 -0.06376 0.10789 0.07437 -0.00658 -0.03971 0.46803 -3.77094 2.90151 -3.90942 -6.49174 -0.01933 0.01278 0.00216 0.04213 -0.09125 0.24425 -1.93479 -0.38807 -1.59344 -2.67456 -0.01121 -0.00120 -0.00106 -0.00645 -0.00156 0.00065 0.00072 0.00066 0.00047 -0.00027 -0.00260 0.00117 -0.00396 -0.00091 -0.00188 0.00204 0.00204 -0.00199 -0.00258 0.00308 0.01008 -0.00409 0.00364 0.00605 0.01033 -0.00046 -0.00017 0.00320 0.00387 0.00182 0.00914 0.00101 -0.00016 0.00457 0.00317 0.00100 0.00123 0.00137 -0.00114 0.00397 -0.01024 -0.00514 0.00314 -0.00242 -0.01037 -0.00027 0.00064 -0.00245 0.00423 0.00404 -0.00415 0.01940 -0.00755 0.00246 -0.00216 0.00534 -0.00335 -0.00026 -0.00448 0.00212 -0.00723 0.03544 -0.01438 0.00460 -0.00536 0.01584 -0.02274 -0.00815 -0.05574 -0.05927 0.00161 0.01107 -0.00609 0.00414 0.00325 -0.16973 0.46568 -0.10652 0.63392 0.50307 0.01275 -0.00394 -0.01719 0.00371 0.01431 -0.69193 2.83192 0.04135 5.65189 4.06654 -0.00120 -0.00407 0.00030 -0.00409 0.00995 -0.00125 0.00180 -0.00211 0.00301 0.00677 0.00000 0.00120 -0.00168 -0.00042 0.00173 -0.00325 0.00275 -0.00094 0.00887 0.00305 0.00133 -0.00270 0.00198 0.00452 -0.01058 -0.00130 0.00186 0.00208 0.00448 0.00200 -0.00138 -0.02858 0.01011 -0.00006 0.00013 0.00226 0.00032 0.00100 -0.00141 -0.00023 -0.00222 -0.04623 0.01639 -0.00007 0.00022 0.00351 0.00034 0.00140 -0.00293 -0.00021 0.06394 0.03732 -0.00523 -0.00243 0.08599 0.00396 0.00142 0.01742 -0.00023 -0.00687 0.00649 -0.09999 0.06645 -0.00190 0.01354 -0.00303 0.00441 0.00243 -0.00228 0.00033 -0.05511 0.02181 0.00443 -0.01791 -0.08764 0.00451 0.00601 -0.01619 -0.00166 0.00752 0.00575 0.12688 -0.04675 0.00089 -0.00133 -0.00549 0.00122 0.00143 0.02432 -0.00522 0.10230 0.04851 -0.00380 -0.00453 0.13707 0.00665 0.00417 0.02909 0.00122 -0.01136 0.01048 -0.14548 0.09800 -0.00325 0.02139 0.00458 0.00473 0.00512 -0.00304 0.00198 -0.08965 0.02706 0.01035 -0.02661 -0.14012 0.00660 0.00945 -0.02769 -0.00133 0.01417 0.00850 0.22761 -0.07884 0.00381 0.00648 0.00030 -0.12650 -0.00558 -0.27105 0.17066 0.08026 0.04704 -0.02049 0.00608 0.11642 0.03348 0.00629 0.04780 -0.08832 -0.00869 0.01223 -0.07868 0.02282 0.00908 0.02825 -0.01468 0.01141 0.08378 0.05628 0.04035 -0.07489 0.03238 -0.01645 -0.02685 -0.12579 0.03825 0.02283 -0.00483 -0.07010 0.02179 -0.19970 0.36065 0.32259 0.04246 -0.18136 2.17095 -6.49324 8.18934 -5.43866 -15.75709 0.02029 0.04741 0.00130 0.00996 0.05592 -0.43366 -0.03164 -0.07938 -0.99019 1.25584 -0.05941 0.05495 0.11781 0.02201 -0.06121 -0.10240 -2.47126 2.43476 0.30691 -6.60299 0.00066 0.04641 0.00767 -0.05272 -0.02915 -0.26229 -0.32885 -0.07305 -0.91248 0.60107 0.00677 0.00460 -0.00712 0.02292 0.00234 -0.00026 -0.00065 0.00139 0.00019 -0.00474 -0.00062 0.00521 -0.01588 0.00500 0.00298 0.00089 -0.00130 -0.00160 -0.00643 -0.00173 0.00565 -0.01236 0.00383 0.00257 -0.01953 -0.00007 0.00058 0.00023 -0.00284 -0.00082 -0.00270 0.00938 -0.02380 -0.00816 -0.00659 -0.00072 -0.00197 -0.00169 -0.00005 -0.00336 -0.00638 -0.01290 -0.00197 -0.00350 0.01603 -0.00072 -0.00056 -0.00053 -0.00217 0.00281 -0.00009 0.00494 0.00004 -0.00062 0.00171 0.00001 -0.00508 0.00018 0.00557 -0.00128 -0.00014 0.00799 0.00008 -0.00097 0.00278 0.00012 -0.00856 0.00023 0.00930 -0.00223 -0.09755 0.01630 -0.03417 -0.06250 -0.05109 0.00138 -0.00454 0.00697 0.00863 -0.01200 -0.01376 0.02387 -0.00933 -0.00965 -0.00375 -0.01397 0.00162 -0.00194 -0.00795 -0.01099 0.11141 0.02710 -0.00882 0.06501 0.06249 0.00011 -0.00406 -0.00858 0.00665 0.01141 0.00013 -0.02255 -0.00034 0.00239 -0.00855 -0.00102 0.03183 0.00067 -0.03433 0.01115 -0.14989 0.02211 -0.04965 -0.09625 -0.07877 0.00100 -0.00249 0.00482 0.01336 -0.01894 -0.02093 0.03528 -0.01394 -0.01337 -0.00627 -0.01709 0.00436 0.00046 -0.00895 -0.01487 0.17118 0.03886 -0.01111 0.09932 0.09576 -0.00139 -0.00434 -0.00958 0.01004 0.01835 0.00440 -0.07168 0.00735 0.01188 -0.01802 -0.00113 0.04634 0.00801 -0.02469 -0.04229 -0.16006 0.03277 -0.06447 -0.10732 -0.08601 0.02780 -0.05917 0.06129 0.08316 -0.02772 -0.02763 0.05145 -0.02570 -0.02010 -0.00997 -0.15212 0.02908 -0.07815 -0.10036 -0.04065 0.18175 0.05126 -0.02069 0.11466 0.11361 0.01813 -0.03937 -0.03972 0.06867 0.00590 0.00397 -0.09299 0.05665 0.01792 -0.01875 -1.28467 1.69169 1.64390 -1.19241 -0.59365 -0.06219 0.01425 -0.02606 -0.03430 -0.06405 0.25385 -0.38575 -0.53241 1.09849 -0.77530 -0.00116 0.03215 -0.02775 -0.01006 0.01005 -1.50260 0.91818 -0.83928 -0.32572 -0.54003 0.03015 0.02017 -0.00988 0.04395 0.01951 0.02713 -0.43326 -0.06833 1.05451 -0.88551 0.00012 -0.00024 0.00103 0.00699 -0.01785 -0.00097 0.00053 0.00091 -0.00028 0.00012 0.00030 -0.00111 -0.00052 0.00082 -0.00108 0.00195 -0.00147 0.00023 -0.00033 -0.00121 -0.00289 0.00256 -0.00218 0.00109 -0.00188 0.00036 -0.00226 -0.00387 -0.00232 0.00209 -0.00071 -0.00370 -0.00079 -0.00292 0.00969 -0.00138 0.00081 -0.00051 0.00009 0.00136 0.00269 0.00163 -0.00282 -0.00174 0.00436 -0.00069 -0.00206 0.00304 -0.00256 -0.00350 -0.00133 0.03729 -0.00978 0.00186 -0.00176 -0.00417 -0.00421 -0.00159 0.00648 -0.00219 -0.00214 0.06033 -0.01592 0.00299 -0.00281 -0.00660 -0.00698 -0.00252 0.01081 -0.00367 0.05785 0.00986 -0.01462 0.12177 -0.01896 -0.00349 -0.00589 0.00296 -0.00387 -0.00985 0.00455 0.16091 -0.07296 0.01864 0.00076 -0.00640 -0.00686 -0.00408 0.00609 -0.01973 -0.07806 0.01501 -0.05997 -0.10656 0.01033 -0.00317 -0.00842 -0.00606 -0.00120 0.00527 0.00603 -0.16968 0.04264 -0.00827 0.00832 0.01503 0.02337 0.00494 -0.03847 0.01157 0.08926 0.01558 -0.01881 0.18474 -0.02881 -0.00417 -0.00961 0.00354 -0.00384 -0.01644 0.00679 0.23354 -0.10594 0.02957 0.00003 -0.00722 -0.01221 -0.00453 0.00803 -0.02315 -0.11934 0.02174 -0.08783 -0.16403 0.01678 -0.00623 -0.01406 -0.01142 -0.00004 0.00692 0.00958 -0.30766 0.08057 -0.01032 0.01272 0.12876 0.01494 0.04480 0.03378 -0.01080 0.08513 0.03040 -0.02618 0.17308 -0.02047 -0.00922 0.01406 0.02948 -0.02220 0.00006 0.00728 0.18027 -0.08720 0.02760 0.00120 0.01523 -0.00762 -0.00285 0.04318 -0.08491 -0.10823 0.03043 -0.08839 -0.15638 0.01202 0.00945 0.00984 0.01210 -0.00965 0.02102 0.03602 -0.23921 0.03847 -0.03001 0.06571 -0.16188 0.92679 -0.21545 0.89744 -1.42079 0.01045 0.01107 -0.02513 0.03047 -0.01890 -0.05976 -0.01433 0.13492 0.03954 -0.02002 0.01720 0.01090 -0.02077 -0.00547 0.02616 0.03215 0.44426 -0.15574 0.08339 0.15690 -0.01212 0.00948 -0.03316 -0.01657 0.00154 -0.14257 0.01374 0.07828 0.05226 0.02705 -0.00729 -0.00647 0.00215 -0.00122 -0.01204 -0.00062 0.00029 -0.00281 0.00022 0.00309 -0.00060 0.00383 -0.00149 0.00238 -0.00272 -0.00006 -0.00014 -0.00032 0.00020 0.00131 -0.00603 -0.00351 -0.00310 -0.01167 0.00461 0.00006 0.00005 0.00015 0.00101 -0.00296 0.00311 -0.00962 0.00261 -0.00228 0.00758 -0.00089 0.00039 0.00162 0.00019 -0.00040 0.00502 -0.00515 0.00216 0.01275 -0.00260 -0.00062 -0.00021 0.00014 0.00113 0.00012 0.00031 -0.00498 0.00211 0.00034 -0.00027 -0.00185 0.00083 -0.00006 0.00800 0.00019 0.00049 -0.00747 0.00320 0.00048 -0.00041 -0.00295 0.00109 -0.00054 0.01337 0.00003 0.07107 -0.09475 -0.04301 -0.05057 -0.04431 -0.00070 -0.00315 0.00386 -0.01020 -0.00362 0.01874 0.00106 -0.13757 0.00722 -0.00632 0.00049 -0.00301 -0.00063 0.00341 -0.01131 -0.08447 -0.07661 -0.03797 0.08806 0.04511 -0.00013 -0.00211 -0.00354 -0.00939 -0.00628 -0.00114 0.02366 -0.00974 -0.00098 0.00105 0.01034 0.00077 0.00998 -0.06735 0.01230 0.09454 -0.12942 -0.05270 -0.06745 -0.05902 0.00098 -0.01172 0.00169 -0.02547 -0.00972 0.02551 0.00073 -0.18065 0.00928 -0.00787 0.00120 -0.00562 0.00633 0.00429 -0.02770 -0.11286 -0.10493 -0.04634 0.11582 0.05930 0.00241 -0.00891 -0.00384 -0.02287 -0.01567 0.00190 -0.00385 -0.00640 0.00146 0.00913 -0.07196 -0.03099 -0.07862 0.43516 -0.16763 0.05345 -0.06905 -0.04080 -0.06179 -0.05322 0.01939 0.01756 -0.01787 -0.15333 0.06863 0.01455 -0.01233 -0.12588 0.00590 -0.00632 -0.03928 0.02921 -0.07300 0.21844 0.00790 -0.06480 -0.05484 -0.03277 0.09627 0.04912 0.00075 0.01274 -0.05172 -0.11249 0.05769 -0.00601 -0.15661 0.00405 0.01355 -0.03211 -0.34478 -1.21945 0.34324 5.42095 -6.69758 0.01124 -0.00025 -0.01919 -0.00437 -0.00948 0.12372 0.35729 -0.57688 -0.20883 1.39750 0.00406 -0.01590 -0.02573 0.00246 0.00111 0.06964 0.16173 -0.14463 0.15985 0.70997 -0.00528 -0.00109 -0.01769 0.00931 0.01690 0.06438 0.13043 0.28020 -0.19673 0.97587 0.00670 -0.00032 0.00045 -0.00132 0.00402 0.00033 -0.00048 0.00355 -0.00133 -0.00108 0.00167 -0.00004 -0.02318 0.00399 0.00229 0.00188 0.00101 0.00148 0.00247 -0.00060 0.00602 -0.01499 -0.00541 -0.00877 -0.01698 0.00117 -0.00106 -0.00129 -0.00564 0.00088 -0.00306 0.00318 -0.00439 -0.00049 -0.00641 0.00046 -0.00045 0.00078 -0.00060 0.00196 -0.00729 -0.01569 -0.00200 0.01164 0.01309 0.00128 -0.00121 -0.00066 -0.00720 -0.00076 0.08198 0.00197 0.07486 -0.09419 -0.06525 0.00027 0.00092 0.00051 -0.00234 0.00596 0.12883 0.00414 0.11836 -0.14586 -0.10558 0.00280 0.01248 -0.00382 -0.01586 0.02267 0.10860 -0.00225 0.10806 -0.12625 -0.12289 -0.02214 -0.05121 -0.01140 0.09606 -0.10942 0.01171 0.02867 0.01037 -0.03714 -0.02110 0.06895 0.16612 0.43133 -1.10584 1.57620 -0.00226 -0.00504 -0.00820 0.00320 0.00099 -0.00030 -0.00021 -0.00026 0.00097 0.00002 0.00735 -0.00024 -0.00270 -0.00560 -0.00387 0.00066 -0.00021 0.00065 -0.00206 0.00049 0.00297 -0.00348 0.00381 -0.00334 -0.00163 0.00056 0.00041 0.00081 -0.00185 0.00125 0.00035 -0.00140 -0.00081 -0.00100 0.00111 -0.01871 0.00872 0.00020 -0.00488 -0.00230 0.00056 -0.00228 -0.00131 -0.00164 0.00180 -0.02986 0.01370 0.00028 -0.00772 -0.00380 0.02830 -0.00520 0.01058 0.01304 0.00499 -0.01099 -0.01379 0.02777 -0.01195 -0.00709 0.00505 -0.01374 0.00083 0.00237 -0.00037 0.01772 -0.01461 0.00310 -0.00770 0.00240 -0.02900 -0.00784 0.00338 -0.02108 -0.00394 -0.00082 -0.00807 -0.03020 -0.01286 0.01466 -0.00214 0.00717 0.00391 0.00482 -0.00556 0.07120 -0.02594 -0.00223 0.01352 0.01395 0.04008 -0.00705 0.01515 0.01801 0.00639 -0.02181 -0.02204 0.05731 -0.02552 -0.01235 0.00742 -0.02080 0.00050 0.00283 -0.00056 0.03257 -0.03632 0.00486 -0.01116 0.00850 -0.04061 -0.01082 0.00514 -0.03023 -0.00342 -0.00228 -0.01728 -0.06559 -0.02911 0.02449 0.00412 0.00466 0.00975 0.01476 -0.00947 0.62722 -0.38454 0.05479 0.30763 0.00898 0.03521 -0.00908 0.01734 0.01685 -0.00721 0.07550 -0.02109 0.00492 0.00823 -0.01778 0.00537 -0.01808 0.00209 0.00910 -0.01121 -0.14280 0.12764 -0.04808 -0.16552 -0.07728 -0.03525 -0.01193 0.00706 -0.02618 -0.00528 0.04272 0.02221 0.07232 -0.00661 0.09620 0.04451 -0.04604 0.01646 0.06601 -0.02145 7.94004 -4.66744 0.23613 5.63733 5.04052 -0.00321 -0.01389 0.00381 0.00406 -0.01621 -0.05595 -0.69179 1.26880 0.16975 -0.27083 -0.00854 0.00787 -0.00431 -0.01166 -0.00385 -0.52448 0.11893 0.59303 -0.85286 -1.03759 0.00831 -0.00809 -0.00712 -0.00907 0.00019 0.17505 0.04418 -2.02927 -0.35381 1.35545 0.00292 0.00268 -0.00173 0.00281 -0.00023 -0.00301 -0.00178 -0.00133 0.00296 -0.00127 0.00796 0.00282 -0.00106 0.00467 0.00360 0.00102 -0.00150 -0.00410 0.00005 0.00176 -0.01313 -0.00362 0.00044 -0.00855 -0.00795 -0.00069 0.00034 0.00274 0.00222 -0.00479 -0.00449 0.00126 -0.00244 -0.00338 -0.00149 -0.00377 -0.00161 0.00040 0.00209 -0.00018 0.01473 -0.00323 0.00422 0.00878 0.00877 -0.00079 0.00045 -0.00391 0.00228 0.00346 0.02985 -0.01320 0.01249 0.01544 0.01126 -0.00053 -0.00727 0.00632 -0.00275 0.00739 0.05101 -0.02247 0.02063 0.02574 0.02816 -0.00307 -0.02454 0.00534 0.02656 0.03596 0.03634 -0.01412 0.01371 0.01522 0.04673 -0.33573 0.17080 0.08432 -0.26707 0.02932 0.01442 0.00176 0.00282 0.00634 0.01864 -1.44323 2.50679 -3.15725 -0.13920 -0.08660 -0.00087 0.00110 -0.00067 -0.00078 0.00096 -0.00529 0.00547 -0.00318 0.00211 0.00043 -0.00090 -0.00007 -0.00044 -0.00014 -0.00090 -0.00076 0.00505 -0.00518 0.00105 -0.00249 -0.00250 -0.00023 -0.00008 -0.00196 -0.00041 -0.00021 -0.00077 -0.00352 0.00172 0.00062 0.02191 0.01336 -0.00822 0.01617 0.00740 0.00076 0.00283 0.00365 0.00974 -0.00198 0.03809 0.02289 -0.01401 0.02700 0.01443 0.02142 0.00774 0.01042 -0.00022 0.01590 0.02419 0.01993 -0.01205 0.01044 0.00984 -0.36217 0.19158 0.03246 -0.07965 -0.03453 0.00919 0.00229 -0.01165 -0.00858 0.01481 -1.85348 0.40281 -3.20432 -2.97486 1.50525 0.00265 0.00014 0.00037 0.00219 0.00005 0.00160 0.00128 0.00478 0.00166 -0.00318 0.00052 -0.00075 0.00010 0.00155 -0.00014 0.00021 -0.00226 -0.00024 -0.00379 0.00158 -0.00030 0.00085 -0.00069 0.00086 -0.00079 0.00710 0.00209 0.00379 0.00275 0.00097 -0.04963 -0.00509 -0.00515 -0.02980 -0.01830 0.00265 0.00068 -0.00743 -0.00120 -0.00426 -0.08819 -0.00849 -0.01038 -0.05519 -0.03913 0.02029 0.00895 -0.02265 0.00882 -0.00983 -0.07954 -0.00544 -0.00743 -0.05602 -0.05108 -0.38299 0.01199 0.10515 -0.16151 -0.38769 -0.03196 -0.00607 0.00482 -0.01423 -0.02288 -2.11776 0.62208 4.73766 -0.43367 -3.38399 -0.00150 -0.00070 0.00027 -0.00111 -0.00031 0.00569 -0.00173 -0.00803 0.00048 0.00165 0.00118 -0.00083 0.00019 0.00039 0.00013 0.00030 0.00089 0.00562 -0.00231 -0.00265 0.00203 -0.00012 0.00070 0.00103 0.00042 -0.00634 0.00125 0.00601 0.00059 -0.00434 -0.09389 0.00948 0.09278 0.07355 0.06814 0.00044 0.00106 0.00064 -0.00313 0.00104 -0.14659 0.01560 0.14572 0.11270 0.11080 0.00449 0.01087 0.00202 -0.01571 0.02823 -0.12894 0.00751 0.13152 0.10026 0.12060 -0.01954 -0.04286 0.02212 0.09339 -0.18249 -0.01050 0.03068 0.01692 0.03015 0.04021 0.09705 0.47236 -0.58694 -1.00724 2.07192 -0.00281 -0.00394 0.00344 0.00240 0.00096 0.00045 0.00034 0.00050 -0.00159 0.00062 -0.00773 0.00044 0.00003 0.00637 0.00422 0.00083 -0.00006 0.00046 -0.00231 0.00053 0.00252 -0.00468 -0.00910 0.00021 -0.00113 -0.00030 -0.00022 0.00059 0.00100 -0.00068 0.00276 -0.10397 -0.12936 0.02633 -0.00454 0.00098 -0.00467 -0.00036 -0.00806 -0.01004 0.00396 -0.15874 -0.20501 0.04169 -0.00792 -0.00400 -0.01824 -0.00012 -0.03007 -0.00946 0.00388 -0.16699 -0.19911 0.04216 -0.00776 0.03587 0.03691 0.08347 0.10015 -0.08918 -0.00686 0.01513 -0.00420 0.00211 -0.00108 -0.04552 -0.07784 0.24629 -1.19990 -0.30933 0.00404 0.00272 0.00836 -0.00511 -0.00202 0.00010 0.00001 -0.00099 0.00101 0.00112 0.00080 0.00626 0.00068 -0.00124 -0.00004 0.00012 0.00084 0.00022 0.00249 0.00108 -0.00521 0.00335 0.00815 0.00301 0.00271 0.00020 0.00023 -0.00006 0.00127 0.00031 0.00069 -0.02168 0.00657 -0.00095 0.00078 0.00084 0.00537 0.00161 0.00080 -0.00020 0.00117 -0.03528 0.01081 -0.00158 0.00132 0.00163 0.00934 0.00275 0.00185 -0.00056 -0.00380 0.03720 0.00131 0.03845 -0.07012 0.00668 0.00261 -0.00582 0.00127 0.01651 -0.00219 -0.06076 0.01702 0.00926 -0.01083 0.00398 -0.00671 -0.00231 -0.00189 0.00101 0.00886 0.01604 -0.01611 -0.05511 0.08509 0.00775 0.00500 0.01108 -0.00201 -0.02645 -0.00468 0.11071 -0.03499 0.00487 -0.00598 -0.00521 -0.03982 -0.00899 -0.02139 0.00660 -0.00756 0.05909 0.00112 0.06136 -0.11416 0.01373 0.01342 -0.00746 0.00025 0.03434 -0.00397 -0.09255 0.02566 0.01417 -0.01760 0.00055 -0.01431 0.00155 -0.01634 0.00393 0.01554 0.02557 -0.02663 -0.08729 0.13981 0.02144 0.02307 0.02251 -0.00279 -0.05922 0.00869 0.19731 -0.07272 -0.01126 0.02935 -0.10472 0.06514 -0.09522 0.09147 -0.00271 -0.01211 0.08238 -0.01596 0.08121 -0.13936 -0.10098 -0.05732 -0.09506 -0.18238 0.06529 -0.00413 -0.03504 -0.00138 0.00988 -0.00808 0.03329 -0.07340 -0.10743 0.19553 -0.11859 -0.01600 0.05451 -0.05011 -0.09415 0.12056 -0.12093 -0.07039 -0.04944 -0.17535 0.04724 -0.01893 0.19445 -0.07657 -0.05052 -0.00620 -0.05049 -1.05620 -1.31559 -4.47748 -4.08958 -0.00689 0.09146 -0.03530 0.02706 -0.06825 -1.69670 -3.42922 -1.92382 -1.35184 0.42211 -0.02882 0.01449 -0.02048 0.00833 -0.02421 -0.07302 -0.60974 -1.09961 0.38220 -3.40791 -0.03213 0.08106 -0.04314 -0.01530 0.01129 -1.48573 -3.23884 -1.84261 -1.16059 -0.22162 0.00414 0.00525 -0.00624 -0.00933 0.00823 -0.00185 -0.00457 0.00274 0.00321 0.00561 -0.00349 0.00857 -0.00911 -0.00173 -0.00083 0.00310 0.00296 -0.00113 0.00154 -0.00050 0.01905 -0.00839 0.01004 0.02624 0.00128 0.00038 0.00325 0.00051 -0.00241 0.00753 0.00027 0.01412 -0.01046 0.01444 -0.00533 0.00054 -0.00083 -0.00174 0.00372 -0.00592 -0.01925 -0.00981 0.00146 -0.01440 -0.01101 0.00030 0.00227 -0.00102 -0.00143 0.00687 -0.00190 -0.00197 0.00387 0.00914 -0.00818 -0.01341 -0.01394 -0.00510 0.00442 0.00324 -0.00311 -0.00310 0.00622 0.01493 -0.01338 -0.02173 -0.02256 -0.00840 0.00697 0.00536 0.00698 0.00103 -0.01275 -0.02668 0.02976 -0.01906 -0.02349 0.01006 0.00706 0.01890 0.01383 -0.00239 0.00399 -0.04413 0.03629 0.00423 -0.01049 -0.00319 0.01678 -0.02922 -0.01903 0.00288 -0.00493 0.06184 -0.05852 -0.00123 -0.00206 -0.02370 0.00051 -0.01334 0.00962 0.00835 -0.01806 -0.04391 0.03958 0.06424 0.06613 0.02540 -0.01280 -0.01722 0.01116 -0.00046 -0.01671 -0.03828 0.04340 -0.03341 -0.04397 0.01733 0.01752 0.03654 0.02062 -0.00603 0.00742 -0.06573 0.05384 0.00480 -0.02009 -0.00704 0.03295 -0.04979 -0.02831 0.00212 -0.00625 0.09009 -0.08573 -0.00309 -0.00135 -0.04296 0.00095 -0.02577 0.00097 0.03873 -0.04383 -0.07129 0.05967 0.14593 0.19683 0.05205 -0.20306 -0.00513 0.00478 0.00671 -0.02128 -0.04570 0.04064 -0.02160 0.00340 0.00336 -0.05977 0.01480 0.02803 -0.01097 0.00885 -0.07588 0.07436 0.02372 0.00347 0.00229 -0.01155 -0.00051 -0.03159 0.00746 -0.00984 0.10381 -0.10319 0.00743 -0.01287 -0.02259 -0.06389 0.01514 -0.08089 0.09883 -0.07241 0.00764 -0.09466 -1.11018 -2.11748 -1.60092 0.28856 0.56772 -0.00205 0.00827 -0.01131 -0.00102 0.01812 -0.58401 -0.80463 -0.05544 0.32340 0.44168 0.00589 -0.00831 0.00430 -0.04374 0.03753 -0.09832 -0.13067 0.25232 0.38125 -0.64238 -0.02482 0.00871 -0.01037 0.04053 -0.08073 -0.37700 -0.50579 -0.37264 0.46247 -0.52464 0.00007 -0.00111 -0.00099 -0.00261 0.00617 0.00088 0.00067 -0.00046 -0.00035 -0.00468 0.00065 -0.00146 0.00011 -0.00295 0.00348 0.00067 0.00040 0.00047 -0.00211 -0.00050 0.00162 -0.00232 0.00085 -0.00250 0.00295 0.00019 -0.00181 0.00122 0.00080 -0.00221 -0.00004 0.00049 0.00135 0.00252 -0.00540 0.00057 -0.00109 -0.00064 -0.00152 0.00570 -0.00099 -0.00246 0.00040 0.00002 -0.00052 0.00078 0.00095 -0.00044 0.00012 -0.00337 -0.00218 -0.00528 -0.00016 0.00618 -0.00042 -0.00422 -0.00156 0.00415 -0.00209 -0.00097 0.00276 -0.01881 0.00752 0.00673 0.00692 0.01054 0.00835 -0.02988 0.00894 0.01520 0.00913 -0.02296 0.00441 -0.00874 0.01952 -0.15088 -0.19666 0.26676 0.05105 -0.37913 -0.01127 0.00596 -0.00701 -0.00124 -0.00225 -0.90426 -1.96889 -1.90096 1.07624 -3.10371 0.00201 -0.00100 0.00009 -0.00115 0.00333 -0.00043 0.00022 0.00191 0.00070 0.00297 0.00102 0.00040 -0.00048 -0.00226 0.00281 0.00618 0.00814 0.00480 -0.00548 0.00855 -0.00232 -0.00132 0.00056 0.00637 -0.00714 0.00240 0.00560 -0.00007 -0.00246 0.00615 -0.00506 0.00314 0.00744 0.02438 -0.03322 -0.00134 -0.00170 -0.00688 0.00120 0.00450 -0.00887 0.00585 0.01410 0.03901 -0.06423 -0.00075 0.00691 0.00203 0.02932 0.02600 0.01918 0.00195 0.01515 0.03682 -0.01557 -0.22038 -0.09239 0.03120 -0.19534 0.30519 0.00639 0.00474 0.00189 0.01391 -0.01858 -1.15349 -1.91138 0.91878 -0.10567 3.35061 0.00055 0.00000 0.00024 0.00144 -0.00000 0.00759 0.01109 -0.00286 0.00122 -0.01432 0.00232 0.00017 -0.00029 -0.00584 0.00691 -0.00460 -0.00470 0.00178 0.00154 0.00119 -0.00052 0.00021 -0.00099 0.00473 -0.00181 -0.00457 -0.00310 0.00173 0.00238 0.00133 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 H 1S 2S 3S 4S 5PX 5PY 5PZ 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 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 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 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|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10438 0.88470 0.19647 0.24045 0.20264 0.74673 0.47329 0.52257 0.48378 0.45311 0.26558 0.20782 0.29856 0.02200 0.03031 0.01368 0.05138 0.01015 0.01178 0.01824 0.01446 0.01775 0.27186 0.49186 0.07398 -0.03232 0.00879 0.00745 0.00981 1.10469 0.88465 0.19228 0.23626 0.18131 0.76822 0.47132 0.53375 0.45029 0.50010 0.22938 0.15549 0.24450 0.14312 -0.00859 -0.04640 -0.01037 0.01416 0.01429 0.01620 0.02095 0.01674 1.09525 0.89612 0.27466 0.24492 0.28412 0.84515 0.62581 0.57007 0.64208 0.61627 0.43563 0.28373 0.45872 -0.18900 -0.05691 -0.00873 -0.06008 0.00805 0.00375 0.00869 0.00882 0.00969 1.09562 0.89568 0.23706 0.29328 0.23636 0.88069 0.54854 0.63956 0.54767 0.79517 0.35264 0.37583 0.38783 -0.01597 -0.03128 -0.00315 -0.01099 0.00562 0.00364 0.00873 0.00718 0.01016 1.13178 0.85543 0.16512 0.16655 0.16579 0.58963 0.36919 0.37231 0.36988 0.29510 0.19429 0.20011 0.21288 0.03791 0.00593 0.02136 0.01055 0.00340 0.01732 0.01883 0.00395 0.01976 0.25714 0.54378 0.33771 0.02239 0.00386 0.00381 0.00429 1.10432 0.88501 0.22387 0.18813 0.22651 0.73509 0.53114 0.46846 0.53580 0.47843 0.33286 0.17281 0.33627 0.12671 0.00773 -0.01095 0.01015 0.01172 0.00996 0.01079 0.01261 0.01868 0.27225 0.48236 0.06005 0.00162 0.00993 0.00660 0.00523 0.27146 0.47330 0.05641 0.00104 0.00629 0.00343 0.01249 0.27267 0.48752 0.04834 -0.01440 0.00882 0.00399 0.00844 0.25699 0.54388 0.33857 0.02230 0.00348 0.00447 0.00397 0.25777 0.54514 0.36069 0.00776 0.00425 0.00334 0.00416 1.10445 0.88494 0.20764 0.22374 0.19896 0.76040 0.49566 0.49693 0.48507 0.29192 0.14174 0.09292 0.18434 0.05855 0.04138 0.03805 0.10715 0.02369 0.02201 0.03767 0.03526 0.03581 1.09532 0.89598 0.24266 0.27692 0.27830 0.84919 0.56675 0.62370 0.62562 0.69870 0.34471 0.47058 0.48821 -0.13137 -0.01753 0.06642 0.07327 0.00494 0.00773 0.00251 0.00751 0.00191 0.27016 0.40863 -0.00058 -0.01528 0.00827 0.01954 0.01422 0.27127 0.41868 0.00922 -0.00842 0.01735 0.01293 0.01263 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C H C N N B H C H H H H H C N H H -0.269835 0.168569 -0.112349 0.003184 -0.259876 -0.227070 -0.172982 -0.416103 0.161957 0.175586 0.184616 -0.173658 -0.183118 0.031724 -0.472019 0.295040 0.266332 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 26 27 28 29 30 31 32 33 34 35 O O O O O V V V V V -0.290558 -0.267233 -0.260030 -0.254484 -0.197793 0.072172 0.088820 0.103248 0.105919 0.122016 1.132089 1.519159 0.929242 1.298301 1.255944 0.143642 0.142380 0.133369 0.130558 0.171094 3.455119034520D+02 -19.6594 5.0412 -6.0148 21.1680 -129.3127 -52.0332 -69.4388 14.9535 -24.1444 7.0610 -45.7178 31.5617 14.1561 14.9535 -24.1444 7.0610 -699.2513 -134.6952 -62.1785 -131.3447 1.9254 -120.9611 -182.5869 -55.1980 -14.4202 21.1290 -3751.5399 -982.6488 -526.9914 -15.9852 -758.5377 -161.5122 75.7562 -395.5446 97.9469 -602.8205 -685.1544 -275.6140 96.4490 -107.0834 -51.0012 0 -347.0038441 4.131E-9 2.466E-5 -33.990079,23.4653539,10.5247251,11.1175912,-17.9507419,5.2496655 C01 [X(C4H9B1N3)] -3.7251087 4.3383165 -2.2180937 -0.000019491 0.000022332 -0.000012033 0.000014931 0.000013892 -0.000016881 0.000035605 -0.000036098 -0.000027704 0.000006804 0.000037156 0.000064751 -0.000059879 -0.000032894 -0.000005239 0.000011324 -0.000002837 0.000006232 -0.000013397 -0.000016975 -0.000022565 -0.000008129 0.000016435 -0.000016188 -0.000000854 0.000000957 0.000000208 -0.000009502 0.000002184 0.000022658 0.000019851 -0.000004630 0.000014196 0.000011659 -0.000004338 -0.000016846 0.000005903 -0.000009987 -0.000011738 -0.000002735 -0.000044997 -0.000043803 0.000024160 0.000051301 -0.000018044 -0.000003118 -0.000012042 0.000030207 -0.000013133 0.000020540 0.000052789 100.8739 AuxInfo=1/0/N:8,1,3,14,6,15,5,4/CRV:2.3,3.3,4.3,5.4,7.2/rA:17nC3HC3NN2B4HCHHHHHC3NHH/rB:s1;s1;s1;s3;s3;s6;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;s15;/rC:2.9403,1.7472,.8964;3.4878,2.4483,1.508;3.0252,.384,.7876;1.9391,2.1868,.0287;2.05,-.0208,-.1409;4.0198,-.6294,1.5491;4.6923,-1.2705,.7337;1.5232,3.5454,-.2105;2.3885,4.2078,-.1452;1.101,3.6207,-1.2143;.773,3.8788,.5155;3.3797,-1.4335,2.2379;4.7832,.0127,2.2827;1.4456,1.065,-.5488;.4406,1.134,-1.5323;.3091,.206,-1.9137;-.4452,1.4524,-1.1557; Gaussian 16 GINC-IRENE3748 ZOUBRITL NH2_H-H- 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 0 100.8739 AuxInfo=1/0/N:8,1,3,14,6,15,5,4/CRV:2.3,3.3,4.3,5.4,7.2/rA:17nC3HC3NN2B4HCHHHHHC3NHH/rB:s1;s1;s1;s3;s3;s6;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;s15;/rC:2.9403,1.7472,.8964;3.4878,2.4483,1.508;3.0252,.384,.7876;1.9391,2.1868,.0287;2.05,-.0208,-.1409;4.0198,-.6294,1.5491;4.6923,-1.2705,.7337;1.5232,3.5454,-.2105;2.3885,4.2078,-.1452;1.101,3.6207,-1.2143;.773,3.8788,.5155;3.3797,-1.4335,2.2379;4.7832,.0127,2.2827;1.4456,1.065,-.5488;.4406,1.134,-1.5323;.3091,.206,-1.9137;-.4452,1.4524,-1.1557; NH2_H-H- Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 3 4 4 5 6 6 6 8 8 8 14 15 15 2 3 4 5 6 8 14 14 7 12 13 9 10 11 15 16 17 1.0796 1.3702 1.3958 1.406 1.6113 1.4409 1.3548 1.3079 1.2362 1.2372 1.2382 1.0917 1.0916 1.0958 1.4079 1.0119 1.0138 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 1 1 5 1 1 8 3 3 3 3 7 7 12 4 4 4 9 9 10 4 4 5 14 14 16 1 1 1 3 3 3 4 4 4 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 15 15 15 3 4 4 5 6 6 8 14 14 14 7 12 13 12 13 13 9 10 11 10 11 11 5 15 15 16 17 17 131.2767 120.7588 107.9634 107.2112 128.7894 123.9987 127.3859 105.3966 127.2163 106.7024 110.5039 110.6379 109.5391 108.1571 108.9249 109.0364 109.4759 109.2288 111.9913 108.6407 108.5691 108.8731 112.7148 121.148 126.044 108.1231 112.3153 108.3258 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2 2 4 4 2 2 3 3 1 6 1 1 1 5 5 5 1 1 1 14 14 14 1 1 8 8 3 3 4 4 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 14 14 14 14 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 5 6 5 6 8 14 8 14 14 14 7 12 13 7 12 13 9 10 11 9 10 11 5 15 5 15 4 15 16 17 16 17 178.6375 -1.092 -0.9725 179.298 1.8221 -178.5641 -178.5189 1.0948 0.4677 -179.7865 -121.6108 118.6297 -1.6017 58.7008 -61.0587 178.7099 34.5445 153.3877 -85.9264 -144.9879 -26.1446 94.5413 -0.8352 -177.5268 178.7794 2.0878 0.2424 176.7403 172.5216 -68.0095 -3.7034 115.7654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00126 0.00259 0.00352 0.00430 0.00972 0.01589 0.02024 0.03604 0.04497 0.04549 0.04942 0.05026 0.06163 0.06269 0.10075 0.10424 0.10618 0.12367 0.13174 0.13475 0.13843 0.14698 0.16159 0.17854 0.18168 0.18399 0.18851 0.19570 0.20974 0.22183 0.23424 0.25465 0.32499 0.32956 0.34174 0.34569 0.37237 0.37320 0.39353 0.41747 0.45400 0.46378 0.46924 0.48730 0.57730 Angle between quadratic step and forces= 77.35 degrees. 1 2 3 0.00102656 0.00000118 0.00000000 0.00000113 0.00000004 0.00000004 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 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 2.04008 2.58923 2.63774 2.65704 3.04488 2.72292 2.56012 2.47162 2.33607 2.33806 2.33990 2.06306 2.06287 2.07079 2.66051 1.91226 1.91576 2.29121 2.10764 1.88432 1.87119 2.24780 2.16419 2.22330 1.83952 2.22034 1.86231 1.92866 1.93100 1.91182 1.88770 1.90110 1.90304 1.91072 1.90640 1.95462 1.89614 1.89489 1.90019 1.96724 2.11443 2.19988 1.88710 1.96027 1.89064 3.11781 -0.01906 -0.01697 3.12934 0.03180 -3.11653 -3.11574 0.01911 0.00816 -3.13787 -2.12251 2.07048 -0.02795 1.02452 -1.06567 3.11908 0.60291 2.67712 -1.49970 -2.53052 -0.45631 1.65006 -0.01458 -3.09843 3.12029 0.03644 0.00423 3.08470 3.01107 -1.18699 -0.06464 2.02049 0.00001 0.00006 -0.00003 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00003 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00003 -0.00005 0.00002 -0.00004 -0.00005 0.00003 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00010 -0.00008 0.00012 0.00006 0.00004 0.00007 -0.00002 0.00001 -0.00005 -0.00002 0.00001 -0.00004 -0.00003 0.00001 0.00005 0.00008 0.00013 -0.00016 0.00004 -0.00002 0.00003 -0.00000 0.00005 -0.00002 -0.00003 -0.00006 0.00000 -0.00006 0.00007 -0.00014 0.00020 -0.00007 0.00017 -0.00003 -0.00016 -0.00001 0.00001 0.00004 0.00007 -0.00009 0.00005 -0.00042 -0.00047 -0.00013 0.00034 0.00082 -0.00001 0.00046 -0.00046 -0.00046 -0.00015 -0.00015 0.00018 -0.00027 -0.00038 -0.00017 -0.00008 0.00017 0.00038 0.00046 0.00268 0.00274 0.00266 0.00268 0.00274 0.00266 0.00028 -0.00017 0.00028 -0.00018 -0.00029 0.00019 0.00056 -0.00016 0.00004 -0.00068 0.00003 0.00010 -0.00008 0.00012 0.00006 0.00004 0.00007 -0.00002 0.00001 -0.00005 -0.00002 0.00001 -0.00004 -0.00003 0.00001 0.00005 0.00008 0.00013 -0.00016 0.00004 -0.00002 0.00003 -0.00000 0.00005 -0.00002 -0.00003 -0.00006 0.00000 -0.00006 0.00007 -0.00014 0.00020 -0.00007 0.00017 -0.00003 -0.00016 -0.00001 0.00001 0.00004 0.00007 -0.00009 0.00005 -0.00042 -0.00047 -0.00013 0.00034 0.00082 -0.00001 0.00046 -0.00046 -0.00046 -0.00015 -0.00015 0.00018 -0.00027 -0.00038 -0.00017 -0.00008 0.00017 0.00038 0.00046 0.00268 0.00274 0.00266 0.00268 0.00274 0.00266 0.00028 -0.00017 0.00028 -0.00018 -0.00029 0.00019 0.00056 -0.00016 0.00004 -0.00068 2.04010 2.58933 2.63766 2.65717 3.04494 2.72296 2.56019 2.47160 2.33608 2.33801 2.33988 2.06307 2.06282 2.07076 2.66052 1.91232 1.91584 2.29134 2.10748 1.88435 1.87116 2.24782 2.16418 2.22335 1.83949 2.22032 1.86225 1.92866 1.93093 1.91189 1.88756 1.90130 1.90297 1.91088 1.90637 1.95446 1.89612 1.89490 1.90023 1.96732 2.11434 2.19993 1.88669 1.95980 1.89051 3.11816 -0.01824 -0.01698 3.12980 0.03134 -3.11700 -3.11589 0.01896 0.00834 -3.13813 -2.12289 2.07031 -0.02804 1.02469 -1.06530 3.11954 0.60559 2.67986 -1.49704 -2.52783 -0.45357 1.65272 -0.01430 -3.09860 3.12056 0.03626 0.00394 3.08489 3.01163 -1.18715 -0.06459 2.01981 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000017 0.004884 0.001027 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.148414e-07 0.000000 1.079562 0.000000 1.370160 2.234816 0.000000 1.395833 2.157573 2.237266 0.000000 2.234815 3.298909 1.406047 2.216859 0.000000 2.690661 3.123610 1.611282 3.817290 2.665870 0.000000 3.493258 3.984978 2.349422 4.475519 3.051052 1.236193 0.000000 2.543024 2.831372 3.639620 1.440909 3.605621 5.172876 5.841982 0.000000 2.728416 2.652859 3.987145 2.077749 4.242193 5.378749 6.007735 1.091725 0.000000 3.368702 3.805594 4.264568 2.074588 3.913264 5.849766 6.373161 1.091622 1.773513 0.000000 3.063619 3.225142 4.166515 2.111768 4.155518 5.651008 6.474891 1.095814 1.776122 1.779420 0.000000 3.479847 3.951283 2.352085 4.479025 3.069592 1.237246 2.003046 5.850691 6.203726 6.531091 6.162910 0.000000 2.885621 2.865377 2.337510 4.230352 3.653162 1.238219 2.013515 5.415167 5.406368 6.229435 5.843919 2.015771 0.000000 2.188112 3.211607 2.178233 1.354756 1.307926 3.728116 4.200110 2.504578 3.305935 2.663326 3.082583 4.212923 4.501590 0.000000 3.538762 4.500703 3.553098 2.406374 2.420700 5.041408 5.384649 2.955350 3.894449 2.592479 3.440556 5.426287 5.888131 1.407882 0.000000 4.146637 5.180724 3.834761 3.217649 2.494936 5.143746 5.329324 3.940398 4.844188 3.574445 4.427780 5.417702 6.137137 1.972928 1.011927 0.000000 3.969850 4.853483 4.118448 2.761774 3.070206 5.620199 6.113831 3.024761 4.079709 2.663867 3.188206 5.871499 6.421220 2.023304 1.013776 1.642207 0.000000 3.8922109 1.6795920 1.1972981 1 -347.003844093 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111 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=898154393. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.16D-14 1.85D-09 XBig12= 5.05D+01 2.13D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.16D-14 1.85D-09 XBig12= 8.45D+00 4.80D-01. 51 vectors produced by pass 2 Test12= 1.16D-14 1.85D-09 XBig12= 1.81D-01 6.31D-02. 51 vectors produced by pass 3 Test12= 1.16D-14 1.85D-09 XBig12= 2.22D-03 7.42D-03. 51 vectors produced by pass 4 Test12= 1.16D-14 1.85D-09 XBig12= 2.60D-05 6.04D-04. 51 vectors produced by pass 5 Test12= 1.16D-14 1.85D-09 XBig12= 1.84D-07 4.65D-05. 51 vectors produced by pass 6 Test12= 1.16D-14 1.85D-09 XBig12= 1.31D-09 3.92D-06. 22 vectors produced by pass 7 Test12= 1.16D-14 1.85D-09 XBig12= 8.61D-12 3.57D-07. 3 vectors produced by pass 8 Test12= 1.16D-14 1.85D-09 XBig12= 5.70D-14 2.70D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 382 with 54 vectors. Isotropic polarizability for W= 0.000000 112.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 26 27 28 29 30 31 32 33 34 35 O O O O O V V V V V -0.290558 -0.267233 -0.260030 -0.254484 -0.197793 0.072172 0.088820 0.103248 0.105919 0.122016 1.132089 1.519160 0.929242 1.298300 1.255944 0.143642 0.142380 0.133369 0.130558 0.171094 3.455119035876D+02 PT13481.900S 2021-03-12T13:14:10.000 -10.21366 -10.18949 -6.66387 -1.05681 -0.94938 -0.90794 -0.76646 -0.73459 -0.61988 -0.58968 -0.55702 -0.53250 -0.50324 -0.48003 -0.46571 -0.44121 -0.42714 -0.41968 -0.34112 -0.30099 -0.29056 -0.26723 -0.26003 -0.25448 -0.19779 0.07217 0.08882 0.10325 0.10592 0.12202 0.12609 0.13171 0.14028 0.14192 0.14988 0.16224 0.17156 0.17632 0.18053 0.18733 0.19271 0.19543 0.20344 0.20710 0.21377 0.21852 0.22215 0.23174 0.24532 0.24742 0.26058 0.26270 0.26617 0.27950 0.28501 0.29504 0.29830 0.30515 0.31067 0.31478 0.32968 0.33625 0.33813 0.35359 0.35982 0.36877 0.37137 0.38436 0.38608 0.38935 0.39586 0.40047 0.40817 0.42359 0.43200 0.44607 0.46276 0.47109 0.47957 0.49011 0.49778 0.51856 0.52876 0.57139 0.58996 0.60124 0.61172 0.61930 0.65153 0.68198 0.70273 0.72839 0.73171 0.74464 0.75038 0.75966 0.77741 0.78406 0.79748 0.80105 0.81357 0.82448 0.84420 0.86587 0.87508 0.89420 0.91026 0.92518 0.93573 0.95367 0.99902 1.02436 1.03259 1.03889 1.04544 1.06390 1.08013 1.08566 1.11241 1.14492 1.17077 1.17413 1.19958 1.24466 1.28151 1.30358 1.32570 1.36067 1.37495 1.40620 1.42665 1.46081 1.47603 1.49906 1.53415 1.55977 1.59557 1.60398 1.61431 1.62151 1.68744 1.69586 1.70524 1.74148 1.75239 1.77176 1.79899 1.81036 1.83395 1.85938 1.86766 1.87744 1.89454 1.92276 1.96256 1.98264 2.00022 2.03040 2.05275 2.08390 2.10509 2.13092 2.18161 2.21705 2.25956 2.27011 2.28680 2.30173 2.32117 2.34341 2.35947 2.37865 2.41594 2.42303 2.53305 2.56077 2.60325 2.61414 2.63347 2.65869 2.67621 2.69632 2.71048 2.74789 2.76714 2.78706 2.83136 2.83708 2.85000 2.87042 2.90145 2.91382 2.93039 2.95540 2.97004 2.99395 3.04569 3.06347 3.09852 3.12032 3.13135 3.13636 3.18408 3.20275 3.21628 3.25321 3.29836 3.40590 3.59801 3.68129 3.73139 3.81622 3.86777 3.93422 3.95871 3.99508 4.12349 4.15180 4.21413 4.27891 4.67546 4.80527 4.90391 5.13296 5.25910 5.45774 14.94587 23.97188 24.07651 24.12570 24.36982 35.68682 35.84048 35.92672 26 27 28 29 30 31 32 33 34 35 O|O|O|O|O|V|V|V|V|V -0.29056 -0.26723 -0.26003 -0.25448 -0.19779 0.07217 0.08882 0.10325 0.10592 0.12202 0.00059 0.01608 -0.01810 0.00188 -0.00043 -0.00427 0.00408 -0.00019 0.00818 0.00176 0.00100 0.02618 -0.02899 0.00297 -0.00065 -0.00705 0.00632 -0.00047 0.01296 0.00279 -0.01478 -0.00671 0.00252 -0.04299 0.10454 0.00287 -0.00602 0.00007 -0.01726 0.00467 -0.00316 0.06455 -0.06129 -0.00134 0.01595 0.00634 -0.01299 -0.00017 -0.01107 -0.00937 0.01185 0.01271 0.01383 0.04583 -0.11582 0.00464 -0.00397 0.00266 -0.01954 -0.01505 -0.00342 -0.07814 0.08390 -0.00834 0.00122 0.02534 -0.01473 0.00621 -0.03024 -0.00929 -0.02352 -0.00823 0.00222 -0.06970 0.16520 0.00723 -0.01012 -0.00310 -0.02543 0.01472 -0.00491 0.09049 -0.08328 -0.00367 0.02486 -0.00009 -0.01053 -0.00516 -0.00540 -0.01418 0.02022 0.02069 0.02281 0.07405 -0.18097 0.00800 -0.00529 0.00253 -0.02325 -0.01632 -0.00367 -0.11214 0.14565 -0.02313 -0.00319 -0.02626 -0.05718 -0.13833 -0.38846 -0.01749 -0.01013 -0.01842 -0.01064 -0.05547 0.19035 0.01730 -0.06656 0.04426 0.06933 -0.03794 -0.00071 0.08714 -0.07957 0.00071 0.03654 0.10362 -0.10823 0.09524 -0.14213 0.10655 0.00533 0.01041 0.00606 0.06566 -0.21034 0.02954 -0.07133 0.07249 0.02031 -0.06286 0.21455 -0.32580 -0.23459 -0.07640 0.25501 0.25305 9.77924 -5.02214 -1.56482 17.79792 -0.01351 -0.00726 -0.02012 -0.01098 0.02498 0.29515 -1.71594 -0.80303 -1.24215 -1.59557 -0.06376 0.10789 0.07437 -0.00658 -0.03971 0.46803 -3.77094 2.90151 -3.90942 -6.49174 -0.01933 0.01278 0.00216 0.04213 -0.09124 0.24425 -1.93479 -0.38807 -1.59344 -2.67456 -0.01121 -0.00120 -0.00106 -0.00645 -0.00156 0.00065 0.00072 0.00066 0.00047 -0.00027 -0.00260 0.00117 -0.00396 -0.00091 -0.00188 0.00204 0.00204 -0.00199 -0.00258 0.00308 0.01008 -0.00409 0.00364 0.00605 0.01033 -0.00046 -0.00017 0.00320 0.00387 0.00182 0.00914 0.00101 -0.00016 0.00457 0.00317 0.00100 0.00123 0.00137 -0.00114 0.00397 -0.01024 -0.00514 0.00314 -0.00242 -0.01037 -0.00027 0.00064 -0.00245 0.00423 0.00404 -0.00415 0.01940 -0.00755 0.00246 -0.00216 0.00534 -0.00335 -0.00026 -0.00448 0.00212 -0.00723 0.03544 -0.01438 0.00460 -0.00536 0.01584 -0.02274 -0.00815 -0.05574 -0.05927 0.00161 0.01107 -0.00609 0.00414 0.00325 -0.16973 0.46568 -0.10652 0.63392 0.50307 0.01275 -0.00394 -0.01719 0.00371 0.01431 -0.69193 2.83192 0.04135 5.65189 4.06654 -0.00120 -0.00407 0.00030 -0.00409 0.00995 -0.00125 0.00180 -0.00211 0.00301 0.00677 0.00000 0.00120 -0.00168 -0.00042 0.00173 -0.00325 0.00275 -0.00094 0.00887 0.00305 0.00133 -0.00270 0.00198 0.00452 -0.01058 -0.00130 0.00186 0.00208 0.00448 0.00200 -0.00138 -0.02858 0.01011 -0.00006 0.00013 0.00226 0.00032 0.00100 -0.00141 -0.00023 -0.00222 -0.04623 0.01639 -0.00007 0.00022 0.00351 0.00034 0.00140 -0.00293 -0.00021 0.06394 0.03732 -0.00523 -0.00243 0.08599 0.00396 0.00142 0.01742 -0.00023 -0.00687 0.00649 -0.09999 0.06645 -0.00190 0.01354 -0.00303 0.00441 0.00243 -0.00228 0.00033 -0.05511 0.02181 0.00443 -0.01791 -0.08764 0.00451 0.00601 -0.01619 -0.00166 0.00752 0.00575 0.12688 -0.04675 0.00089 -0.00133 -0.00549 0.00122 0.00143 0.02432 -0.00522 0.10230 0.04851 -0.00380 -0.00453 0.13707 0.00665 0.00417 0.02909 0.00122 -0.01136 0.01048 -0.14548 0.09800 -0.00325 0.02139 0.00458 0.00473 0.00512 -0.00304 0.00198 -0.08965 0.02706 0.01035 -0.02661 -0.14012 0.00660 0.00945 -0.02769 -0.00133 0.01417 0.00850 0.22761 -0.07884 0.00381 0.00648 0.00030 -0.12650 -0.00558 -0.27105 0.17066 0.08026 0.04704 -0.02049 0.00608 0.11642 0.03348 0.00629 0.04780 -0.08832 -0.00869 0.01223 -0.07868 0.02282 0.00908 0.02825 -0.01468 0.01141 0.08378 0.05628 0.04035 -0.07489 0.03238 -0.01645 -0.02685 -0.12579 0.03825 0.02283 -0.00483 -0.07010 0.02179 -0.19970 0.36065 0.32259 0.04246 -0.18136 2.17095 -6.49324 8.18934 -5.43866 -15.75709 0.02029 0.04741 0.00130 0.00996 0.05592 -0.43366 -0.03164 -0.07938 -0.99019 1.25584 -0.05941 0.05495 0.11781 0.02201 -0.06121 -0.10240 -2.47126 2.43476 0.30691 -6.60299 0.00066 0.04641 0.00767 -0.05272 -0.02915 -0.26229 -0.32885 -0.07305 -0.91248 0.60107 0.00677 0.00460 -0.00712 0.02292 0.00234 -0.00026 -0.00065 0.00139 0.00019 -0.00474 -0.00062 0.00521 -0.01588 0.00500 0.00298 0.00089 -0.00130 -0.00160 -0.00643 -0.00173 0.00565 -0.01236 0.00383 0.00257 -0.01953 -0.00007 0.00058 0.00023 -0.00284 -0.00082 -0.00270 0.00938 -0.02380 -0.00816 -0.00659 -0.00072 -0.00197 -0.00169 -0.00005 -0.00336 -0.00638 -0.01290 -0.00197 -0.00350 0.01603 -0.00072 -0.00056 -0.00053 -0.00217 0.00281 -0.00009 0.00494 0.00004 -0.00062 0.00171 0.00001 -0.00508 0.00018 0.00557 -0.00128 -0.00014 0.00799 0.00008 -0.00097 0.00278 0.00012 -0.00856 0.00023 0.00930 -0.00223 -0.09755 0.01630 -0.03417 -0.06250 -0.05109 0.00138 -0.00454 0.00697 0.00863 -0.01200 -0.01376 0.02387 -0.00933 -0.00965 -0.00375 -0.01397 0.00162 -0.00194 -0.00795 -0.01099 0.11141 0.02710 -0.00882 0.06501 0.06249 0.00011 -0.00406 -0.00858 0.00665 0.01141 0.00013 -0.02255 -0.00034 0.00239 -0.00855 -0.00102 0.03183 0.00067 -0.03433 0.01115 -0.14989 0.02211 -0.04965 -0.09625 -0.07877 0.00100 -0.00249 0.00482 0.01336 -0.01894 -0.02093 0.03528 -0.01394 -0.01337 -0.00627 -0.01709 0.00436 0.00046 -0.00895 -0.01487 0.17118 0.03886 -0.01111 0.09932 0.09576 -0.00139 -0.00434 -0.00958 0.01004 0.01835 0.00440 -0.07168 0.00735 0.01188 -0.01802 -0.00113 0.04634 0.00801 -0.02469 -0.04229 -0.16006 0.03277 -0.06447 -0.10732 -0.08601 0.02780 -0.05917 0.06129 0.08316 -0.02772 -0.02763 0.05145 -0.02570 -0.02010 -0.00997 -0.15212 0.02908 -0.07815 -0.10036 -0.04065 0.18175 0.05126 -0.02069 0.11466 0.11361 0.01813 -0.03937 -0.03972 0.06867 0.00590 0.00397 -0.09299 0.05665 0.01792 -0.01875 -1.28467 1.69169 1.64390 -1.19241 -0.59365 -0.06219 0.01425 -0.02606 -0.03430 -0.06405 0.25385 -0.38575 -0.53241 1.09849 -0.77530 -0.00116 0.03215 -0.02775 -0.01006 0.01005 -1.50260 0.91818 -0.83928 -0.32572 -0.54003 0.03015 0.02017 -0.00988 0.04395 0.01951 0.02713 -0.43326 -0.06833 1.05451 -0.88551 0.00012 -0.00024 0.00103 0.00699 -0.01785 -0.00097 0.00053 0.00091 -0.00028 0.00012 0.00030 -0.00111 -0.00052 0.00082 -0.00108 0.00195 -0.00147 0.00023 -0.00033 -0.00121 -0.00289 0.00256 -0.00218 0.00109 -0.00188 0.00036 -0.00226 -0.00387 -0.00232 0.00209 -0.00071 -0.00370 -0.00079 -0.00292 0.00969 -0.00138 0.00081 -0.00051 0.00009 0.00136 0.00269 0.00163 -0.00282 -0.00174 0.00436 -0.00069 -0.00206 0.00304 -0.00256 -0.00350 -0.00133 0.03729 -0.00978 0.00186 -0.00176 -0.00417 -0.00421 -0.00159 0.00648 -0.00219 -0.00214 0.06033 -0.01592 0.00299 -0.00281 -0.00660 -0.00698 -0.00252 0.01081 -0.00367 0.05785 0.00986 -0.01462 0.12177 -0.01896 -0.00349 -0.00589 0.00296 -0.00387 -0.00985 0.00455 0.16091 -0.07296 0.01864 0.00076 -0.00640 -0.00686 -0.00408 0.00609 -0.01973 -0.07806 0.01501 -0.05997 -0.10656 0.01033 -0.00317 -0.00842 -0.00606 -0.00120 0.00527 0.00603 -0.16968 0.04264 -0.00827 0.00832 0.01503 0.02337 0.00494 -0.03847 0.01157 0.08926 0.01558 -0.01881 0.18474 -0.02881 -0.00417 -0.00961 0.00354 -0.00384 -0.01644 0.00679 0.23354 -0.10594 0.02957 0.00003 -0.00722 -0.01221 -0.00453 0.00803 -0.02315 -0.11934 0.02174 -0.08783 -0.16403 0.01678 -0.00623 -0.01406 -0.01142 -0.00004 0.00692 0.00958 -0.30766 0.08057 -0.01032 0.01272 0.12876 0.01494 0.04480 0.03378 -0.01080 0.08513 0.03040 -0.02618 0.17308 -0.02047 -0.00922 0.01406 0.02948 -0.02220 0.00006 0.00728 0.18027 -0.08720 0.02760 0.00120 0.01523 -0.00762 -0.00285 0.04318 -0.08491 -0.10823 0.03043 -0.08839 -0.15637 0.01202 0.00945 0.00984 0.01210 -0.00965 0.02102 0.03602 -0.23921 0.03847 -0.03001 0.06571 -0.16188 0.92679 -0.21545 0.89744 -1.42079 0.01045 0.01107 -0.02513 0.03047 -0.01890 -0.05976 -0.01433 0.13492 0.03954 -0.02002 0.01720 0.01090 -0.02077 -0.00547 0.02616 0.03215 0.44426 -0.15574 0.08339 0.15690 -0.01212 0.00948 -0.03316 -0.01657 0.00154 -0.14257 0.01374 0.07828 0.05226 0.02705 -0.00729 -0.00647 0.00215 -0.00122 -0.01204 -0.00062 0.00029 -0.00281 0.00022 0.00309 -0.00060 0.00383 -0.00149 0.00238 -0.00272 -0.00006 -0.00014 -0.00032 0.00020 0.00131 -0.00603 -0.00351 -0.00310 -0.01167 0.00461 0.00006 0.00005 0.00015 0.00101 -0.00296 0.00311 -0.00962 0.00261 -0.00228 0.00758 -0.00089 0.00039 0.00162 0.00019 -0.00040 0.00502 -0.00515 0.00216 0.01275 -0.00260 -0.00062 -0.00021 0.00014 0.00113 0.00012 0.00031 -0.00498 0.00211 0.00034 -0.00027 -0.00185 0.00083 -0.00006 0.00800 0.00019 0.00049 -0.00747 0.00320 0.00048 -0.00041 -0.00295 0.00109 -0.00054 0.01337 0.00003 0.07107 -0.09475 -0.04301 -0.05057 -0.04431 -0.00070 -0.00315 0.00386 -0.01020 -0.00362 0.01874 0.00106 -0.13757 0.00722 -0.00632 0.00049 -0.00301 -0.00063 0.00341 -0.01131 -0.08447 -0.07661 -0.03797 0.08806 0.04511 -0.00013 -0.00211 -0.00354 -0.00939 -0.00628 -0.00114 0.02366 -0.00974 -0.00098 0.00105 0.01034 0.00077 0.00998 -0.06735 0.01230 0.09454 -0.12942 -0.05270 -0.06745 -0.05902 0.00098 -0.01172 0.00169 -0.02547 -0.00972 0.02551 0.00073 -0.18065 0.00928 -0.00787 0.00120 -0.00562 0.00633 0.00429 -0.02770 -0.11286 -0.10493 -0.04634 0.11582 0.05930 0.00241 -0.00891 -0.00384 -0.02287 -0.01567 0.00190 -0.00385 -0.00640 0.00146 0.00913 -0.07196 -0.03099 -0.07862 0.43516 -0.16763 0.05345 -0.06905 -0.04080 -0.06179 -0.05322 0.01939 0.01756 -0.01787 -0.15333 0.06863 0.01455 -0.01233 -0.12588 0.00590 -0.00632 -0.03928 0.02921 -0.07300 0.21844 0.00790 -0.06480 -0.05484 -0.03277 0.09627 0.04912 0.00075 0.01274 -0.05172 -0.11249 0.05769 -0.00601 -0.15661 0.00405 0.01355 -0.03211 -0.34478 -1.21945 0.34324 5.42095 -6.69758 0.01124 -0.00025 -0.01919 -0.00437 -0.00948 0.12372 0.35729 -0.57688 -0.20883 1.39750 0.00406 -0.01590 -0.02573 0.00246 0.00111 0.06964 0.16173 -0.14463 0.15985 0.70997 -0.00528 -0.00109 -0.01769 0.00931 0.01690 0.06438 0.13043 0.28020 -0.19673 0.97587 0.00670 -0.00032 0.00045 -0.00132 0.00402 0.00033 -0.00048 0.00355 -0.00133 -0.00108 0.00167 -0.00004 -0.02318 0.00399 0.00229 0.00188 0.00101 0.00148 0.00247 -0.00060 0.00602 -0.01499 -0.00541 -0.00877 -0.01698 0.00117 -0.00106 -0.00129 -0.00564 0.00088 -0.00306 0.00318 -0.00439 -0.00049 -0.00641 0.00046 -0.00045 0.00078 -0.00060 0.00196 -0.00729 -0.01569 -0.00200 0.01164 0.01309 0.00128 -0.00121 -0.00066 -0.00720 -0.00076 0.08198 0.00197 0.07486 -0.09419 -0.06525 0.00027 0.00092 0.00051 -0.00234 0.00596 0.12883 0.00414 0.11836 -0.14586 -0.10558 0.00280 0.01248 -0.00382 -0.01586 0.02267 0.10860 -0.00225 0.10806 -0.12625 -0.12289 -0.02214 -0.05121 -0.01140 0.09606 -0.10942 0.01171 0.02867 0.01037 -0.03714 -0.02110 0.06895 0.16612 0.43133 -1.10584 1.57620 -0.00226 -0.00504 -0.00820 0.00320 0.00099 -0.00030 -0.00021 -0.00026 0.00097 0.00002 0.00735 -0.00024 -0.00270 -0.00560 -0.00387 0.00066 -0.00021 0.00065 -0.00206 0.00049 0.00297 -0.00348 0.00381 -0.00334 -0.00163 0.00056 0.00041 0.00081 -0.00185 0.00125 0.00035 -0.00140 -0.00081 -0.00100 0.00111 -0.01871 0.00872 0.00020 -0.00488 -0.00230 0.00056 -0.00228 -0.00131 -0.00164 0.00180 -0.02986 0.01370 0.00028 -0.00772 -0.00380 0.02830 -0.00520 0.01058 0.01304 0.00499 -0.01099 -0.01379 0.02777 -0.01195 -0.00709 0.00505 -0.01374 0.00083 0.00237 -0.00037 0.01772 -0.01461 0.00310 -0.00770 0.00240 -0.02900 -0.00784 0.00338 -0.02108 -0.00394 -0.00082 -0.00807 -0.03020 -0.01286 0.01466 -0.00214 0.00717 0.00391 0.00482 -0.00556 0.07120 -0.02594 -0.00223 0.01352 0.01395 0.04008 -0.00705 0.01515 0.01801 0.00639 -0.02181 -0.02204 0.05731 -0.02552 -0.01235 0.00742 -0.02080 0.00050 0.00283 -0.00056 0.03257 -0.03632 0.00486 -0.01116 0.00850 -0.04061 -0.01082 0.00514 -0.03023 -0.00342 -0.00228 -0.01728 -0.06559 -0.02911 0.02449 0.00412 0.00466 0.00975 0.01476 -0.00947 0.62722 -0.38454 0.05479 0.30763 0.00898 0.03521 -0.00908 0.01734 0.01685 -0.00721 0.07550 -0.02109 0.00492 0.00823 -0.01778 0.00537 -0.01808 0.00209 0.00910 -0.01121 -0.14280 0.12764 -0.04808 -0.16552 -0.07728 -0.03525 -0.01193 0.00706 -0.02618 -0.00528 0.04272 0.02221 0.07232 -0.00661 0.09620 0.04451 -0.04604 0.01646 0.06601 -0.02145 7.94004 -4.66744 0.23614 5.63733 5.04052 -0.00321 -0.01389 0.00381 0.00406 -0.01621 -0.05595 -0.69179 1.26880 0.16975 -0.27083 -0.00854 0.00787 -0.00431 -0.01166 -0.00385 -0.52448 0.11893 0.59303 -0.85286 -1.03759 0.00831 -0.00809 -0.00712 -0.00907 0.00019 0.17505 0.04418 -2.02927 -0.35381 1.35545 0.00292 0.00268 -0.00173 0.00281 -0.00023 -0.00301 -0.00178 -0.00133 0.00296 -0.00127 0.00796 0.00282 -0.00106 0.00467 0.00360 0.00102 -0.00150 -0.00410 0.00005 0.00176 -0.01313 -0.00362 0.00044 -0.00855 -0.00795 -0.00069 0.00034 0.00274 0.00222 -0.00479 -0.00449 0.00126 -0.00244 -0.00338 -0.00149 -0.00377 -0.00161 0.00040 0.00209 -0.00018 0.01473 -0.00323 0.00422 0.00878 0.00877 -0.00079 0.00045 -0.00391 0.00228 0.00346 0.02985 -0.01320 0.01249 0.01544 0.01126 -0.00053 -0.00727 0.00632 -0.00275 0.00739 0.05101 -0.02247 0.02063 0.02574 0.02816 -0.00307 -0.02454 0.00534 0.02656 0.03596 0.03634 -0.01412 0.01371 0.01522 0.04673 -0.33573 0.17080 0.08432 -0.26707 0.02932 0.01442 0.00176 0.00282 0.00634 0.01864 -1.44323 2.50679 -3.15725 -0.13920 -0.08660 -0.00087 0.00110 -0.00067 -0.00078 0.00096 -0.00529 0.00547 -0.00318 0.00211 0.00043 -0.00090 -0.00007 -0.00044 -0.00014 -0.00090 -0.00076 0.00505 -0.00518 0.00105 -0.00249 -0.00250 -0.00023 -0.00008 -0.00196 -0.00041 -0.00021 -0.00077 -0.00352 0.00172 0.00062 0.02191 0.01336 -0.00822 0.01617 0.00740 0.00076 0.00283 0.00365 0.00974 -0.00198 0.03809 0.02289 -0.01401 0.02700 0.01443 0.02142 0.00774 0.01042 -0.00022 0.01590 0.02419 0.01993 -0.01205 0.01044 0.00984 -0.36217 0.19158 0.03246 -0.07965 -0.03453 0.00919 0.00229 -0.01165 -0.00858 0.01481 -1.85348 0.40281 -3.20432 -2.97486 1.50525 0.00265 0.00014 0.00037 0.00219 0.00005 0.00160 0.00128 0.00478 0.00166 -0.00318 0.00052 -0.00075 0.00010 0.00155 -0.00014 0.00021 -0.00226 -0.00024 -0.00379 0.00158 -0.00030 0.00085 -0.00069 0.00086 -0.00079 0.00710 0.00209 0.00379 0.00275 0.00097 -0.04963 -0.00509 -0.00515 -0.02980 -0.01830 0.00265 0.00068 -0.00743 -0.00120 -0.00426 -0.08819 -0.00849 -0.01038 -0.05519 -0.03913 0.02029 0.00895 -0.02265 0.00882 -0.00983 -0.07954 -0.00544 -0.00743 -0.05602 -0.05108 -0.38299 0.01199 0.10515 -0.16151 -0.38769 -0.03196 -0.00607 0.00482 -0.01423 -0.02288 -2.11776 0.62208 4.73766 -0.43367 -3.38399 -0.00150 -0.00070 0.00027 -0.00111 -0.00031 0.00569 -0.00173 -0.00803 0.00048 0.00165 0.00118 -0.00083 0.00019 0.00039 0.00013 0.00030 0.00089 0.00562 -0.00231 -0.00265 0.00203 -0.00012 0.00070 0.00103 0.00042 -0.00634 0.00125 0.00601 0.00059 -0.00434 -0.09389 0.00948 0.09278 0.07355 0.06814 0.00044 0.00106 0.00064 -0.00313 0.00104 -0.14659 0.01560 0.14572 0.11270 0.11080 0.00449 0.01087 0.00202 -0.01571 0.02823 -0.12894 0.00751 0.13152 0.10026 0.12060 -0.01954 -0.04286 0.02212 0.09339 -0.18249 -0.01050 0.03068 0.01692 0.03015 0.04021 0.09705 0.47236 -0.58694 -1.00724 2.07192 -0.00281 -0.00394 0.00344 0.00240 0.00096 0.00045 0.00034 0.00050 -0.00159 0.00062 -0.00773 0.00044 0.00003 0.00637 0.00422 0.00083 -0.00006 0.00046 -0.00231 0.00053 0.00252 -0.00468 -0.00910 0.00021 -0.00113 -0.00030 -0.00022 0.00059 0.00100 -0.00068 0.00276 -0.10397 -0.12936 0.02633 -0.00454 0.00098 -0.00467 -0.00036 -0.00806 -0.01004 0.00396 -0.15874 -0.20501 0.04169 -0.00792 -0.00400 -0.01824 -0.00012 -0.03007 -0.00946 0.00388 -0.16699 -0.19911 0.04216 -0.00776 0.03587 0.03691 0.08347 0.10015 -0.08918 -0.00686 0.01513 -0.00420 0.00211 -0.00108 -0.04552 -0.07784 0.24629 -1.19990 -0.30933 0.00404 0.00272 0.00836 -0.00511 -0.00202 0.00010 0.00001 -0.00099 0.00101 0.00112 0.00080 0.00626 0.00068 -0.00124 -0.00004 0.00012 0.00084 0.00022 0.00249 0.00108 -0.00521 0.00335 0.00815 0.00301 0.00271 0.00020 0.00023 -0.00006 0.00127 0.00031 0.00069 -0.02168 0.00657 -0.00095 0.00078 0.00084 0.00537 0.00161 0.00080 -0.00020 0.00117 -0.03528 0.01081 -0.00158 0.00132 0.00163 0.00934 0.00275 0.00185 -0.00056 -0.00380 0.03720 0.00131 0.03845 -0.07012 0.00668 0.00261 -0.00582 0.00127 0.01651 -0.00219 -0.06076 0.01702 0.00926 -0.01083 0.00398 -0.00671 -0.00231 -0.00189 0.00101 0.00886 0.01604 -0.01611 -0.05511 0.08509 0.00775 0.00500 0.01108 -0.00201 -0.02645 -0.00468 0.11071 -0.03499 0.00487 -0.00598 -0.00521 -0.03982 -0.00899 -0.02139 0.00660 -0.00756 0.05909 0.00112 0.06136 -0.11416 0.01373 0.01342 -0.00746 0.00025 0.03434 -0.00397 -0.09255 0.02566 0.01417 -0.01760 0.00055 -0.01431 0.00155 -0.01634 0.00393 0.01554 0.02557 -0.02663 -0.08729 0.13981 0.02144 0.02307 0.02251 -0.00279 -0.05922 0.00869 0.19731 -0.07272 -0.01126 0.02935 -0.10472 0.06514 -0.09522 0.09147 -0.00271 -0.01211 0.08238 -0.01596 0.08121 -0.13936 -0.10098 -0.05732 -0.09506 -0.18238 0.06529 -0.00413 -0.03504 -0.00138 0.00988 -0.00808 0.03329 -0.07340 -0.10743 0.19553 -0.11859 -0.01600 0.05451 -0.05011 -0.09415 0.12056 -0.12093 -0.07039 -0.04944 -0.17535 0.04724 -0.01893 0.19445 -0.07657 -0.05052 -0.00620 -0.05049 -1.05620 -1.31559 -4.47748 -4.08958 -0.00689 0.09146 -0.03530 0.02706 -0.06825 -1.69670 -3.42922 -1.92382 -1.35184 0.42211 -0.02882 0.01449 -0.02048 0.00833 -0.02421 -0.07302 -0.60974 -1.09961 0.38220 -3.40791 -0.03213 0.08106 -0.04314 -0.01530 0.01129 -1.48573 -3.23884 -1.84261 -1.16059 -0.22162 0.00414 0.00525 -0.00624 -0.00933 0.00823 -0.00185 -0.00457 0.00274 0.00321 0.00561 -0.00349 0.00857 -0.00911 -0.00173 -0.00083 0.00310 0.00296 -0.00113 0.00154 -0.00050 0.01905 -0.00839 0.01004 0.02624 0.00128 0.00038 0.00325 0.00051 -0.00241 0.00753 0.00027 0.01412 -0.01046 0.01444 -0.00533 0.00054 -0.00083 -0.00174 0.00372 -0.00592 -0.01925 -0.00981 0.00146 -0.01440 -0.01101 0.00030 0.00227 -0.00102 -0.00143 0.00687 -0.00190 -0.00197 0.00387 0.00914 -0.00818 -0.01341 -0.01394 -0.00510 0.00442 0.00324 -0.00311 -0.00310 0.00622 0.01493 -0.01338 -0.02173 -0.02256 -0.00840 0.00697 0.00536 0.00698 0.00103 -0.01275 -0.02668 0.02976 -0.01906 -0.02349 0.01006 0.00706 0.01890 0.01383 -0.00239 0.00399 -0.04413 0.03629 0.00423 -0.01049 -0.00319 0.01678 -0.02922 -0.01903 0.00288 -0.00493 0.06184 -0.05852 -0.00123 -0.00206 -0.02370 0.00051 -0.01334 0.00962 0.00835 -0.01806 -0.04391 0.03958 0.06424 0.06613 0.02540 -0.01280 -0.01722 0.01116 -0.00046 -0.01671 -0.03828 0.04340 -0.03341 -0.04397 0.01733 0.01752 0.03654 0.02062 -0.00603 0.00742 -0.06573 0.05384 0.00480 -0.02009 -0.00704 0.03295 -0.04979 -0.02831 0.00212 -0.00625 0.09009 -0.08573 -0.00309 -0.00135 -0.04296 0.00095 -0.02577 0.00097 0.03873 -0.04383 -0.07129 0.05967 0.14593 0.19683 0.05205 -0.20306 -0.00513 0.00478 0.00671 -0.02128 -0.04570 0.04064 -0.02160 0.00340 0.00336 -0.05977 0.01480 0.02803 -0.01097 0.00885 -0.07588 0.07436 0.02372 0.00347 0.00229 -0.01155 -0.00051 -0.03159 0.00746 -0.00984 0.10381 -0.10319 0.00743 -0.01287 -0.02259 -0.06389 0.01514 -0.08089 0.09883 -0.07241 0.00764 -0.09466 -1.11018 -2.11748 -1.60092 0.28856 0.56772 -0.00205 0.00827 -0.01131 -0.00102 0.01812 -0.58401 -0.80463 -0.05544 0.32340 0.44168 0.00589 -0.00831 0.00430 -0.04374 0.03753 -0.09832 -0.13067 0.25232 0.38125 -0.64238 -0.02482 0.00871 -0.01037 0.04053 -0.08073 -0.37700 -0.50579 -0.37264 0.46247 -0.52464 0.00007 -0.00111 -0.00099 -0.00261 0.00617 0.00088 0.00067 -0.00046 -0.00035 -0.00468 0.00065 -0.00146 0.00011 -0.00295 0.00348 0.00067 0.00040 0.00047 -0.00211 -0.00050 0.00162 -0.00232 0.00085 -0.00250 0.00295 0.00019 -0.00181 0.00122 0.00080 -0.00221 -0.00004 0.00049 0.00135 0.00252 -0.00540 0.00057 -0.00109 -0.00064 -0.00152 0.00570 -0.00099 -0.00246 0.00040 0.00002 -0.00052 0.00078 0.00095 -0.00044 0.00012 -0.00337 -0.00218 -0.00528 -0.00016 0.00618 -0.00042 -0.00422 -0.00156 0.00415 -0.00209 -0.00097 0.00276 -0.01881 0.00752 0.00673 0.00692 0.01054 0.00835 -0.02988 0.00894 0.01520 0.00913 -0.02296 0.00441 -0.00874 0.01952 -0.15088 -0.19666 0.26676 0.05105 -0.37913 -0.01127 0.00596 -0.00701 -0.00124 -0.00225 -0.90426 -1.96889 -1.90096 1.07624 -3.10371 0.00201 -0.00100 0.00009 -0.00115 0.00333 -0.00043 0.00022 0.00191 0.00070 0.00297 0.00102 0.00040 -0.00048 -0.00226 0.00281 0.00618 0.00814 0.00480 -0.00548 0.00855 -0.00232 -0.00132 0.00056 0.00637 -0.00714 0.00240 0.00560 -0.00007 -0.00246 0.00615 -0.00506 0.00314 0.00744 0.02438 -0.03322 -0.00134 -0.00170 -0.00688 0.00120 0.00450 -0.00887 0.00585 0.01410 0.03901 -0.06423 -0.00075 0.00691 0.00203 0.02932 0.02600 0.01918 0.00195 0.01515 0.03682 -0.01557 -0.22038 -0.09239 0.03120 -0.19534 0.30519 0.00639 0.00474 0.00189 0.01391 -0.01858 -1.15349 -1.91138 0.91877 -0.10567 3.35061 0.00055 0.00000 0.00024 0.00144 -0.00000 0.00759 0.01109 -0.00286 0.00122 -0.01432 0.00232 0.00017 -0.00029 -0.00584 0.00691 -0.00460 -0.00470 0.00178 0.00154 0.00119 -0.00052 0.00021 -0.00099 0.00473 -0.00181 -0.00457 -0.00310 0.00173 0.00238 0.00133 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 H 1S 2S 3S 4S 5PX 5PY 5PZ 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 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 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 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|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10438 0.88470 0.19647 0.24045 0.20264 0.74673 0.47329 0.52257 0.48378 0.45311 0.26558 0.20782 0.29856 0.02200 0.03031 0.01368 0.05138 0.01015 0.01178 0.01824 0.01446 0.01775 0.27186 0.49186 0.07398 -0.03232 0.00879 0.00745 0.00981 1.10469 0.88465 0.19228 0.23626 0.18131 0.76822 0.47132 0.53375 0.45029 0.50010 0.22938 0.15549 0.24450 0.14312 -0.00859 -0.04640 -0.01037 0.01416 0.01429 0.01620 0.02095 0.01674 1.09525 0.89612 0.27466 0.24492 0.28412 0.84515 0.62581 0.57007 0.64208 0.61627 0.43563 0.28373 0.45872 -0.18900 -0.05691 -0.00873 -0.06008 0.00805 0.00375 0.00869 0.00882 0.00969 1.09562 0.89568 0.23706 0.29328 0.23636 0.88069 0.54854 0.63956 0.54767 0.79517 0.35264 0.37583 0.38783 -0.01597 -0.03128 -0.00315 -0.01099 0.00562 0.00364 0.00873 0.00718 0.01016 1.13178 0.85543 0.16512 0.16655 0.16579 0.58963 0.36919 0.37231 0.36988 0.29510 0.19429 0.20011 0.21288 0.03791 0.00593 0.02136 0.01055 0.00340 0.01732 0.01883 0.00395 0.01976 0.25714 0.54378 0.33771 0.02239 0.00386 0.00381 0.00429 1.10432 0.88501 0.22387 0.18813 0.22651 0.73509 0.53114 0.46846 0.53580 0.47843 0.33286 0.17281 0.33627 0.12671 0.00773 -0.01095 0.01015 0.01172 0.00996 0.01079 0.01261 0.01868 0.27225 0.48236 0.06005 0.00162 0.00993 0.00660 0.00523 0.27146 0.47330 0.05641 0.00104 0.00629 0.00343 0.01249 0.27267 0.48752 0.04834 -0.01440 0.00882 0.00399 0.00844 0.25699 0.54388 0.33857 0.02230 0.00348 0.00447 0.00397 0.25777 0.54514 0.36069 0.00776 0.00425 0.00334 0.00416 1.10445 0.88494 0.20764 0.22374 0.19896 0.76040 0.49566 0.49693 0.48507 0.29192 0.14174 0.09292 0.18434 0.05855 0.04138 0.03805 0.10715 0.02369 0.02201 0.03767 0.03526 0.03581 1.09532 0.89598 0.24266 0.27692 0.27830 0.84919 0.56675 0.62370 0.62562 0.69870 0.34471 0.47058 0.48821 -0.13137 -0.01753 0.06642 0.07327 0.00494 0.00773 0.00251 0.00751 0.00191 0.27016 0.40863 -0.00058 -0.01528 0.00827 0.01954 0.01422 0.27127 0.41868 0.00922 -0.00842 0.01735 0.01293 0.01263 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C H C N N B H C H H H H H C N H H -0.269835 0.168569 -0.112348 0.003184 -0.259876 -0.227070 -0.172982 -0.416103 0.161957 0.175586 0.184616 -0.173658 -0.183118 0.031724 -0.472019 0.295040 0.266332 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 8 14 15 C C N N B C C N -0.101265 -0.112348 0.003184 -0.259876 -0.756827 0.106056 0.031724 0.089353 -1.00000 107.640 -8.965 128.108 19.919 -1.601 101.251 94.601 -3.270 112.904 12.633 2.669 90.749 -37.0571 -9.1936 -0.0006 -0.0001 0.0005 34.3837 117.6726 151.8370 196.3412 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 115.5008 150.3759 195.5703 212.2987 240.9420 245.9805 304.1170 316.8739 486.5397 546.5209 634.4351 666.8410 676.1851 703.7081 812.5840 856.5980 875.1336 916.1601 988.3243 1069.3297 1132.4405 1149.0196 1161.1098 1163.6210 1184.0056 1196.5937 1237.5175 1292.5624 1384.1216 1455.6276 1495.5065 1511.4111 1550.8471 1569.7860 1582.4526 1656.2577 2258.7295 2289.5389 2306.5655 3025.3928 3099.6478 3139.1379 3256.0404 3547.3409 3641.9355 1.6355 1.5123 1.1475 3.0818 1.1010 2.3027 2.6718 3.6655 2.7791 3.7168 2.0074 2.2827 3.1655 3.3754 2.7585 1.5204 1.6377 1.7879 6.5125 1.6882 1.3566 1.3260 1.0838 1.5142 1.3001 1.2456 2.7332 3.8141 5.7562 1.2901 1.0668 1.1207 5.9683 3.5878 4.2076 1.2894 1.0838 1.0924 1.0655 1.0417 1.0947 1.1037 1.0966 1.0520 1.0913 0.0129 0.0201 0.0259 0.0818 0.0377 0.0821 0.1456 0.2168 0.3876 0.6541 0.4761 0.5981 0.8527 0.9848 1.0732 0.6573 0.7390 0.8842 3.7480 1.1373 1.0250 1.0315 0.8609 1.2080 1.0738 1.0508 2.4662 3.7544 6.4973 1.6105 1.4058 1.5084 8.4574 5.2091 6.2080 2.0839 3.2578 3.3739 3.3398 5.6178 6.1969 6.4081 6.8499 7.7998 8.5284 3.9432 5.4117 1.6235 0.9219 48.8575 8.2819 3.7109 11.7739 10.8901 7.2971 11.0545 30.1050 34.3405 26.9383 7.3607 197.7994 46.8303 14.0720 5.0473 10.4294 39.2947 39.2917 18.1765 60.4052 41.2369 27.0053 1.3800 30.2030 34.2960 21.4967 26.1832 2.0049 40.1401 187.0791 95.2038 96.0322 500.1028 551.6383 481.2628 114.3159 33.5027 12.9087 7.6668 3.0089 23.7179 0.08 0.02 -0.08 0.12 0.03 -0.13 0.02 0.00 -0.01 0.09 0.01 -0.10 -0.01 0.00 0.02 -0.05 -0.02 0.05 -0.05 -0.08 0.09 -0.10 -0.02 0.07 -0.26 0.14 0.55 0.25 0.14 -0.07 -0.44 -0.34 -0.13 -0.12 0.02 0.04 -0.05 -0.06 0.07 0.02 0.00 -0.01 -0.01 0.00 0.02 -0.14 -0.03 0.14 0.05 0.17 0.01 -0.04 -0.02 0.06 -0.04 -0.03 0.06 -0.03 -0.01 0.02 -0.06 -0.01 0.07 -0.04 -0.01 0.03 0.08 0.02 -0.08 0.01 0.04 -0.15 0.05 -0.01 -0.08 0.02 -0.02 0.36 0.52 0.03 -0.28 -0.29 -0.02 -0.43 0.20 -0.00 0.01 0.15 0.07 -0.18 -0.03 -0.00 0.04 0.03 0.02 -0.02 -0.06 0.00 0.06 0.05 0.20 -0.13 0.00 -0.02 -0.02 0.03 -0.03 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 -0.01 -0.03 -0.01 0.01 0.02 0.04 0.02 -0.33 -0.33 0.03 -0.01 -0.00 0.06 -0.00 -0.01 0.01 -0.08 0.03 0.09 0.04 -0.02 0.12 0.09 0.36 0.48 0.36 0.17 -0.44 -0.01 -0.00 -0.00 0.03 0.01 -0.05 0.07 0.03 -0.09 0.00 -0.02 -0.08 0.04 0.03 -0.03 0.15 0.06 -0.18 -0.08 0.01 0.10 0.07 0.03 -0.08 -0.17 -0.00 0.21 0.06 -0.02 -0.12 0.12 0.27 -0.31 -0.04 0.01 0.06 -0.07 0.06 -0.12 -0.27 0.03 0.15 0.10 -0.05 0.24 0.19 -0.28 -0.31 0.01 -0.11 0.00 -0.05 0.01 0.06 0.13 -0.04 -0.13 0.18 -0.08 -0.06 0.06 0.04 -0.36 -0.01 -0.01 0.00 -0.03 -0.02 0.03 -0.00 -0.01 -0.01 -0.02 -0.01 -0.00 0.01 -0.01 -0.03 0.01 0.03 0.02 0.05 0.04 0.04 0.01 0.01 0.04 0.05 -0.03 -0.09 -0.10 0.04 0.08 0.12 0.06 0.13 0.02 0.02 0.02 -0.03 0.07 0.02 0.00 -0.01 -0.02 0.02 -0.04 -0.02 -0.43 -0.17 0.45 0.18 0.64 -0.22 -0.03 -0.08 -0.03 -0.03 -0.10 -0.01 -0.07 -0.07 -0.00 0.05 -0.04 -0.07 -0.08 -0.06 -0.03 0.10 0.16 0.09 0.41 0.38 0.17 0.09 -0.01 0.08 0.11 -0.05 0.20 0.11 0.13 0.08 0.08 -0.09 0.11 0.28 -0.04 0.02 -0.19 0.42 0.18 -0.02 -0.02 -0.06 -0.07 0.08 -0.01 -0.02 0.15 -0.20 -0.08 -0.09 0.12 -0.02 -0.03 0.09 -0.00 -0.05 0.09 -0.04 -0.04 0.07 0.09 -0.02 -0.03 -0.00 -0.03 0.01 0.05 -0.02 0.00 0.01 0.02 -0.07 -0.15 -0.11 -0.14 -0.27 0.06 -0.41 -0.34 -0.36 -0.08 -0.09 -0.14 -0.06 0.17 -0.06 0.06 0.10 0.02 -0.08 0.08 0.01 -0.02 0.02 0.21 0.06 -0.19 0.27 -0.01 0.11 0.33 0.17 0.17 -0.02 -0.17 0.19 -0.04 -0.16 0.12 -0.02 -0.15 -0.12 -0.04 0.16 -0.05 -0.03 0.01 0.01 0.03 0.10 0.26 -0.03 0.35 -0.07 -0.06 -0.03 -0.05 -0.08 -0.15 -0.08 -0.20 -0.04 -0.05 0.08 -0.07 -0.17 0.07 -0.02 -0.23 0.09 0.29 -0.13 -0.02 0.15 0.09 0.13 -0.06 0.11 0.20 -0.22 0.01 0.21 -0.31 0.08 -0.12 0.06 0.11 -0.30 0.25 -0.07 -0.12 -0.08 0.10 0.10 0.07 -0.09 0.07 -0.09 0.01 0.01 0.01 0.18 0.03 0.14 -0.06 0.06 -0.05 -0.18 0.22 -0.15 -0.07 -0.17 -0.07 -0.14 0.03 -0.12 0.13 -0.01 0.11 -0.15 0.28 -0.06 0.01 0.16 0.03 0.02 -0.12 0.02 0.25 -0.29 0.32 -0.06 -0.25 -0.07 0.05 0.01 0.02 -0.00 -0.07 0.16 -0.07 0.06 -0.07 0.07 -0.07 0.04 0.01 -0.05 0.00 -0.26 0.27 -0.19 -0.26 0.29 -0.21 0.05 -0.15 0.03 0.03 -0.12 0.01 0.04 -0.18 0.03 0.04 -0.16 0.03 -0.30 0.26 -0.22 -0.29 0.30 -0.19 0.05 -0.04 0.06 0.10 -0.01 0.09 0.12 0.01 0.05 0.09 -0.01 0.06 -0.08 0.00 0.08 -0.56 -0.08 0.61 0.12 0.03 -0.11 0.09 0.01 -0.11 -0.02 0.00 0.05 0.03 -0.02 -0.02 0.09 -0.18 0.16 0.02 -0.00 -0.01 -0.02 0.05 -0.00 -0.03 0.04 0.01 0.02 -0.09 0.04 -0.17 0.13 -0.04 -0.03 -0.02 0.05 -0.10 -0.02 0.09 -0.01 -0.00 0.01 0.04 0.06 -0.15 -0.06 0.10 -0.22 -0.08 0.00 0.18 0.54 0.17 -0.56 0.08 0.04 -0.06 0.07 -0.04 0.02 -0.03 0.09 0.02 0.03 0.02 -0.02 0.08 -0.15 0.16 0.04 -0.14 0.02 -0.01 -0.06 -0.02 0.04 -0.22 0.01 0.01 -0.15 -0.00 -0.19 0.17 -0.05 -0.04 -0.05 0.11 -0.04 0.06 -0.03 -0.09 -0.01 -0.09 -0.04 -0.09 0.07 -0.11 -0.04 -0.10 -0.17 -0.06 0.06 0.39 -0.02 -0.50 0.05 -0.05 -0.13 -0.05 0.05 -0.05 -0.07 -0.13 0.06 0.01 0.02 -0.05 0.12 -0.19 0.21 -0.05 0.18 -0.03 -0.01 0.13 0.01 -0.06 0.25 -0.02 -0.02 0.17 0.01 -0.23 0.19 -0.06 -0.11 0.03 0.07 0.11 -0.06 -0.01 0.14 0.01 0.13 0.09 0.08 -0.01 0.18 0.01 0.21 -0.06 -0.01 0.03 0.40 0.07 -0.48 -0.08 -0.02 0.07 0.07 0.02 -0.10 0.16 -0.01 -0.19 -0.03 -0.00 0.04 -0.09 0.14 -0.13 -0.00 0.04 -0.02 -0.01 0.04 0.00 -0.02 0.09 -0.01 0.02 -0.02 0.03 0.17 -0.14 0.06 0.05 -0.02 -0.03 -0.19 -0.04 0.23 0.04 -0.01 0.08 0.18 0.10 -0.21 -0.10 0.15 -0.41 0.12 -0.07 0.11 0.29 -0.23 0.14 0.06 -0.03 0.04 0.05 0.03 0.06 0.07 -0.09 0.06 -0.05 0.08 -0.03 -0.14 0.11 -0.12 -0.04 0.17 -0.02 -0.11 0.27 -0.08 -0.04 0.03 -0.03 -0.10 0.17 -0.07 -0.14 0.08 -0.11 -0.01 -0.00 -0.01 0.00 -0.10 -0.04 -0.15 -0.04 -0.10 -0.29 0.16 -0.52 -0.11 0.19 -0.22 -0.01 -0.04 0.00 -0.01 -0.10 0.07 0.02 -0.01 0.01 0.02 0.00 -0.01 0.00 -0.06 -0.03 0.04 0.09 0.04 -0.24 0.05 -0.16 -0.01 0.03 -0.01 -0.01 0.04 0.00 -0.01 0.04 -0.01 -0.01 0.01 0.00 -0.19 0.06 -0.20 0.24 -0.35 0.17 -0.05 -0.02 0.08 0.01 0.08 -0.10 -0.04 -0.21 0.54 0.02 -0.33 0.34 0.01 0.03 0.02 0.00 0.09 -0.04 0.02 -0.01 0.02 0.00 -0.01 -0.02 0.08 -0.01 0.05 -0.07 -0.09 -0.08 0.29 -0.05 0.18 -0.01 0.04 -0.01 0.00 0.01 0.02 -0.02 0.09 -0.00 0.01 0.02 0.02 0.17 -0.02 0.22 -0.38 0.52 -0.25 -0.03 -0.05 0.06 -0.01 0.06 -0.10 -0.13 -0.12 0.32 0.03 -0.21 0.28 -0.04 -0.01 0.04 0.05 0.00 -0.06 0.13 0.02 -0.14 -0.00 -0.00 -0.00 -0.03 -0.00 0.03 -0.12 -0.02 0.13 -0.19 0.48 -0.36 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.45 -0.45 0.11 0.18 0.06 -0.25 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.01 0.03 0.01 -0.02 0.03 -0.12 -0.35 -0.15 -0.07 -0.41 -0.16 0.10 -0.21 0.07 -0.09 -0.03 -0.09 0.21 0.33 0.22 -0.03 0.09 -0.02 -0.23 0.16 -0.22 -0.03 -0.01 -0.03 0.05 -0.13 0.04 -0.04 0.13 -0.01 0.04 -0.02 0.04 -0.29 0.16 -0.20 -0.06 0.10 -0.04 -0.02 0.11 0.00 0.01 0.02 0.01 0.00 0.03 0.00 0.01 0.05 -0.01 0.12 0.00 0.12 0.24 -0.13 0.18 0.01 0.01 0.01 -0.06 -0.04 -0.06 -0.04 0.03 -0.02 0.01 -0.00 0.01 -0.00 0.02 -0.01 -0.09 -0.03 -0.09 0.22 -0.46 0.24 -0.06 0.64 -0.05 0.22 0.07 0.19 -0.03 0.01 -0.02 0.01 0.01 -0.01 -0.01 0.02 -0.02 0.01 0.00 0.02 0.06 0.00 0.01 0.00 -0.01 0.01 0.02 -0.00 0.01 -0.30 0.42 -0.19 0.08 -0.06 0.06 -0.00 -0.02 0.01 -0.03 -0.07 -0.02 0.03 -0.03 0.02 -0.19 0.15 -0.28 -0.01 0.02 -0.02 -0.01 0.03 0.02 -0.03 0.07 -0.00 0.01 -0.03 0.02 -0.28 0.15 -0.09 -0.18 0.31 -0.07 0.03 0.05 -0.02 -0.04 0.03 0.02 0.27 -0.08 0.19 -0.20 0.00 -0.35 0.00 -0.01 0.00 0.00 0.00 -0.00 0.02 0.01 0.03 0.04 0.02 -0.06 -0.03 0.01 -0.02 0.01 -0.02 0.02 0.00 0.08 -0.07 -0.08 -0.02 0.10 0.20 -0.35 -0.20 0.33 -0.26 -0.09 -0.10 0.65 -0.22 -0.17 0.05 -0.08 0.00 0.14 -0.11 -0.01 -0.02 -0.00 0.02 -0.01 0.00 -0.05 0.02 -0.04 0.06 -0.01 0.10 0.00 -0.01 0.00 -0.05 0.05 -0.02 0.01 -0.01 -0.02 0.01 -0.00 -0.01 0.01 -0.01 0.01 0.01 0.02 -0.06 -0.29 -0.10 -0.18 -0.03 0.00 0.01 0.06 -0.10 -0.03 0.06 -0.01 -0.03 -0.01 0.14 -0.03 0.40 0.09 0.44 -0.37 -0.19 0.52 0.01 0.01 -0.00 -0.01 0.01 -0.00 0.04 -0.02 0.04 -0.04 -0.00 -0.06 0.04 -0.01 0.03 -0.05 0.14 -0.05 0.03 0.00 0.02 -0.01 -0.02 0.00 -0.07 0.08 -0.06 0.06 -0.04 0.02 -0.23 0.12 -0.32 0.04 0.01 -0.01 -0.12 0.23 -0.00 -0.09 -0.01 0.04 -0.03 -0.16 0.01 -0.16 0.17 0.06 -0.24 0.20 0.11 -0.07 -0.05 0.00 0.07 -0.05 -0.00 -0.30 0.11 -0.26 0.29 0.00 0.48 0.05 -0.02 0.04 -0.31 0.47 -0.19 0.01 -0.07 -0.00 0.02 -0.05 0.00 -0.01 0.03 -0.01 -0.03 0.10 -0.01 -0.14 -0.41 0.28 -0.02 0.04 -0.00 0.00 0.01 -0.03 0.02 0.04 -0.02 -0.01 0.09 -0.02 0.25 -0.38 -0.30 0.08 -0.03 -0.05 -0.02 0.00 0.00 0.02 -0.01 -0.00 -0.07 0.03 -0.07 0.07 0.00 0.11 0.03 -0.04 0.02 -0.20 0.25 -0.11 0.04 -0.02 0.04 0.00 -0.04 -0.00 -0.03 0.02 -0.02 -0.08 0.01 -0.05 0.48 0.39 0.10 -0.01 0.03 0.00 -0.02 0.06 -0.03 -0.00 0.01 -0.00 -0.03 0.04 -0.03 -0.01 0.30 0.35 0.28 -0.42 -0.02 -0.02 0.00 -0.01 0.01 -0.00 0.01 0.01 0.00 -0.00 0.03 -0.00 0.04 0.00 -0.07 -0.01 0.25 -0.41 0.15 0.19 0.13 0.19 -0.07 -0.05 -0.06 -0.10 0.02 -0.08 -0.05 0.04 -0.05 -0.04 -0.26 0.21 0.05 0.03 0.03 -0.12 0.26 -0.12 -0.03 -0.16 0.05 -0.13 -0.04 -0.11 0.25 -0.21 -0.06 -0.11 0.09 -0.03 -0.05 -0.06 -0.08 0.03 0.04 0.06 0.30 -0.08 0.24 -0.09 -0.03 -0.17 -0.11 -0.05 -0.10 -0.13 -0.03 -0.12 0.19 -0.01 0.17 0.05 0.22 0.07 -0.09 -0.08 -0.09 -0.07 0.04 -0.06 0.05 -0.07 0.14 -0.03 -0.12 -0.06 0.12 -0.35 0.26 -0.00 0.19 -0.04 0.25 -0.11 0.23 0.14 -0.05 0.02 -0.04 -0.02 -0.04 0.09 0.09 0.13 -0.04 -0.06 -0.07 -0.33 0.10 -0.35 0.12 0.04 0.22 -0.18 -0.02 -0.16 -0.11 -0.16 -0.13 -0.02 0.16 0.01 0.31 -0.24 0.26 -0.06 0.13 -0.03 0.03 -0.03 0.02 -0.02 -0.02 -0.04 -0.14 0.12 -0.11 -0.01 -0.06 0.24 0.06 0.42 -0.15 0.30 0.30 0.25 -0.04 -0.02 -0.01 -0.03 0.10 -0.01 0.01 -0.14 -0.04 -0.00 0.00 0.02 0.07 -0.04 0.08 -0.06 -0.00 -0.12 -0.00 -0.01 -0.00 -0.04 0.03 -0.03 -0.01 -0.00 -0.01 0.01 0.05 0.01 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.14 0.02 -0.37 0.42 -0.18 0.02 0.62 0.08 0.05 0.44 -0.20 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.03 -0.01 -0.00 0.01 0.00 0.04 -0.01 0.03 -0.02 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.03 -0.00 -0.00 -0.01 -0.00 0.00 0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.02 -0.04 -0.08 0.04 0.67 -0.43 -0.34 0.13 0.13 0.44 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.02 -0.02 0.01 0.01 0.01 0.01 -0.01 0.04 -0.01 -0.01 -0.02 0.01 0.01 0.01 0.01 0.02 0.02 0.00 -0.03 0.00 -0.02 0.03 -0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.01 -0.02 -0.23 0.25 0.09 0.51 -0.25 -0.25 0.48 0.04 0.49 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.04 -0.02 -0.04 0.01 0.01 0.01 0.06 -0.01 0.04 0.02 0.01 0.02 0.09 -0.34 0.03 -0.32 0.14 -0.25 -0.12 0.41 -0.06 -0.08 -0.10 -0.09 0.01 -0.07 0.00 0.04 -0.07 0.02 0.03 -0.07 0.02 -0.00 0.01 0.00 -0.21 0.29 0.10 0.14 -0.17 -0.07 0.20 0.20 0.12 0.04 -0.07 0.01 -0.02 0.12 -0.01 0.17 0.16 0.19 -0.05 -0.02 -0.06 -0.14 0.05 -0.18 -0.01 0.01 0.03 -0.05 0.08 -0.03 0.17 -0.21 0.10 0.05 -0.02 0.04 0.04 -0.18 0.01 0.07 -0.16 0.04 -0.01 0.00 -0.01 -0.00 -0.01 0.01 -0.01 0.02 -0.00 -0.12 0.15 0.04 -0.06 0.07 0.02 0.02 0.24 -0.09 0.01 -0.00 -0.01 -0.02 0.02 -0.01 -0.16 0.33 -0.06 0.00 -0.06 -0.01 0.25 0.00 -0.19 0.37 0.33 0.48 -0.05 0.20 -0.02 0.27 -0.23 0.22 0.04 -0.17 0.02 -0.07 -0.21 -0.09 -0.09 0.10 -0.07 -0.01 0.02 -0.01 -0.01 0.03 -0.01 0.01 0.02 0.02 -0.27 0.39 0.05 0.12 -0.08 -0.02 0.15 0.32 0.02 -0.01 0.03 -0.00 0.01 -0.06 0.01 0.26 0.04 0.23 -0.05 -0.01 -0.05 -0.30 0.06 -0.13 -0.15 -0.11 -0.18 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.02 -0.01 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 -0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.05 -0.08 0.05 -0.09 -0.01 -0.05 0.72 -0.13 -0.01 0.28 0.50 0.32 -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 -0.05 -0.04 -0.05 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.02 -0.04 0.61 0.51 0.59 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.04 0.06 0.16 -0.18 -0.20 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.50 0.62 -0.50 -0.05 -0.03 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.03 -0.06 -0.04 -0.50 0.49 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 0.18 0.20 -0.19 -0.02 -0.04 -0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.04 0.02 -0.32 -0.23 -0.01 0.13 -0.02 0.35 0.57 -0.24 -0.56 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -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 -0.06 -0.03 0.06 0.55 0.42 0.06 -0.21 0.03 -0.46 0.35 -0.15 -0.34 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -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 -0.06 -0.03 -0.07 0.49 0.36 0.03 0.30 -0.05 0.73 -0.05 0.01 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.04 -0.06 -0.05 0.51 0.65 0.56 -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 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.01 0.01 0.05 0.47 0.22 0.74 -0.30 -0.31 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.07 -0.04 0.12 0.78 0.33 -0.44 0.16 0.19 6 1 6 7 7 5 1 6 1 1 1 1 1 6 7 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 1 6 7 7 5 1 6 1 1 1 1 1 6 7 1 1 12.00000 1.00783 12.00000 14.00307 14.00307 11.00931 1.00783 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 12.00000 14.00307 1.00783 1.00783 110.08895 463.68022 1074.51165 1507.34490 0.62218 0.40747 -0.66847 -0.61237 0.78528 -0.09129 0.48774 0.46615 0.73811 asymmetric 1 0.18680 0.08061 0.05746 3.89221 1.67959 1.19730 354700.1 166.18 216.36 281.38 305.45 346.66 353.91 437.56 455.91 700.02 786.32 912.81 959.44 972.88 1012.48 1169.13 1232.45 1259.12 1318.15 1421.98 1538.53 1629.33 1653.18 1670.58 1674.19 1703.52 1721.63 1780.51 1859.71 1991.44 2094.32 2151.70 2174.58 2231.32 2258.57 2276.80 2382.99 3249.81 3294.14 3318.63 4352.87 4459.70 4516.52 4684.72 5103.83 5239.93 0.135098 0.143618 0.144562 0.102602 -346.868746 -346.860226 -346.859282 -346.901242 90.122 31.496 88.312 0.000 0.000 0.000 0.889 2.981 40.005 0.889 2.981 28.109 88.344 25.534 20.198 1 0.608 1.937 3.174 2 0.618 1.902 2.667 3 0.636 1.846 2.174 4 0.643 1.822 2.024 5 0.658 1.778 1.796 6 0.660 1.769 1.759 7 0.695 1.666 1.394 8 0.704 1.641 1.326 9 0.843 1.280 0.693 10 0.902 1.147 0.551 0.640030e-47 -47.193800 -108.667739 0.885066e+15 14.946976 34.416684 0.454427e-60 -60.342536 -138.943823 1 0.177112e+01 0.248249 0.571615 2 0.134827e+01 0.129776 0.298819 3 0.102127e+01 0.009139 0.021043 4 0.934684e+00 -0.029335 -0.067547 5 0.813458e+00 -0.089665 -0.206461 6 0.794944e+00 -0.099664 -0.229484 7 0.623883e+00 -0.204897 -0.471792 8 0.594344e+00 -0.225962 -0.520297 9 0.341813e+00 -0.466211 -1.073491 10 0.288106e+00 -0.540448 -1.244427 0.628405e+02 1.798240 4.140600 1 0.234035e+01 0.369280 0.850300 2 0.193799e+01 0.287352 0.661653 3 0.163709e+01 0.214074 0.492923 4 0.156002e+01 0.193129 0.444696 5 0.145484e+01 0.162814 0.374894 6 0.143911e+01 0.158095 0.364028 7 0.129952e+01 0.113783 0.261994 8 0.127669e+01 0.106085 0.244270 9 0.110567e+01 0.043626 0.100451 10 0.107707e+01 0.032242 0.074241 0.100000e+01 0.000000 0.000000 0.454014e+08 7.657069 17.631054 0.310218e+06 5.491667 12.645030 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -19.6594 5.0412 -6.0148 21.1680 -129.3127 -52.0332 -69.4388 14.9535 -24.1444 7.0610 -45.7178 31.5617 14.1561 14.9535 -24.1444 7.0610 -699.2513 -134.6952 -62.1785 -131.3447 1.9254 -120.9611 -182.5869 -55.1980 -14.4202 21.1290 -3751.5399 -982.6487 -526.9914 -15.9851 -758.5377 -161.5122 75.7562 -395.5446 97.9469 -602.8205 -685.1544 -275.6140 96.4490 -107.0834 -51.0012 0 -347.0038441 1.962E-9 2.466E-5 0.1350981 0.1436179 -346.8602262 -346.859282 -346.9012417 -33.9900779,23.4653532,10.5247248,11.1175916,-17.9507419,5.2496649 C01 [X(C4H9B1N3)] -3.7251085 4.3383165 -2.2180937 -0.0834697 -0.2973475 0.1899872 -0.0925839 -0.0791481 -0.0387911 0.1897794 -0.2311213 -0.1573268 0.096551 -0.0302927 -0.1153148 -0.0556614 -0.0207594 -0.0875925 -0.1142992 -0.083966 0.0961719 0.0794928 -0.0959684 0.255323 -0.0978705 0.1378061 -0.0412846 0.2856551 -0.0373869 0.0127319 -0.2632467 0.3659121 -0.0977201 0.1786419 -1.1922711 -0.0352471 -0.1873673 0.273196 -0.2607376 -0.737688 0.1743631 -0.3020268 0.226149 -0.8229193 0.1510387 -0.2427945 0.1049648 -0.5927755 0.5197327 0.0295072 -0.0199399 0.087191 0.5249091 0.0627068 -0.0208004 0.0124376 0.537856 -0.3602815 0.2309123 0.1120873 0.2033828 -0.348896 -0.1079105 0.2034765 -0.1992608 -0.3989348 0.2960543 -0.1682625 -0.089324 -0.1779898 0.7747182 -0.0071478 -0.0911779 -0.0670778 0.2359916 -0.066343 -0.1613342 0.0022831 -0.0258668 -0.0873261 0.0050025 -0.0119539 -0.0236954 0.0935006 0.0478292 0.0802364 -0.0593093 0.0286553 0.0340176 -0.0179053 -0.0709107 0.0812044 -0.0675823 -0.0712709 0.1543686 0.1001135 0.0649581 -0.1218747 0.0046366 0.1431631 -0.1019735 -0.0401843 -0.3292301 -0.1842738 0.1604738 -0.0864204 -0.4433874 0.2356597 0.0747361 0.2675272 -0.3459135 -0.3909781 -0.0806642 -0.216811 -0.1907472 -0.3276775 -0.184673 -0.2255803 -0.0865407 -0.356522 0.7330906 -0.0156272 0.5589051 -0.073077 1.0051202 0.0207088 0.5159867 0.044694 0.6392642 -0.6907153 -0.0483338 -0.4197666 0.1022674 -0.4085865 0.2433572 -0.5688565 0.1042142 -0.9128361 0.1864562 0.017472 -0.0225529 -0.019588 0.1178656 -0.0690233 -0.0039936 0.025161 0.3213695 0.0340165 0.0293326 -0.0364076 -0.0714404 0.2584096 -0.1335351 0.1249374 -0.0823769 0.1959271 107.640109|-8.9646658|128.1079941|19.9189658|-1.6013309|101.2510863 -0.000019484 0.000022313 -0.000012023 0.000014929 0.000013892 -0.000016883 0.000035611 -0.000036087 -0.000027695 0.000006806 0.000037158 0.000064747 -0.000059873 -0.000032897 -0.000005233 0.000011321 -0.000002833 0.000006228 -0.000013398 -0.000016976 -0.000022565 -0.000008130 0.000016436 -0.000016190 -0.000000851 0.000000960 0.000000207 -0.000009503 0.000002184 0.000022655 0.000019847 -0.000004629 0.000014201 0.000011659 -0.000004338 -0.000016845 0.000005903 -0.000009988 -0.000011738 -0.000002749 -0.000044992 -0.000043821 0.000024161 0.000051296 -0.000018040 -0.000003117 -0.000012040 0.000030207 -0.000013132 0.000020541 0.000052789 100.8739 AuxInfo=1/0/N:8,1,3,14,6,15,5,4/CRV:2.3,3.3,4.3,5.4,7.2/rA:17nC3HC3NN2B4HCHHHHHC3NHH/rB:s1;s1;s1;s3;s3;s6;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;s15;/rC:2.9403,1.7472,.8964;3.4878,2.4483,1.508;3.0252,.384,.7876;1.9391,2.1868,.0287;2.05,-.0208,-.1409;4.0198,-.6294,1.5491;4.6923,-1.2705,.7337;1.5232,3.5454,-.2105;2.3885,4.2078,-.1452;1.101,3.6207,-1.2143;.773,3.8788,.5155;3.3797,-1.4335,2.2379;4.7832,.0127,2.2827;1.4456,1.065,-.5488;.4406,1.134,-1.5323;.3091,.206,-1.9137;-.4452,1.4524,-1.1557;