Gaussian 16 GINC-IRENE3241 ZOUBRITL MeQClBF2 TS1 ES64L-G16RevC.01 2-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # opt=(calcfc,ts,maxstep=10,noeigentest) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,chelpg) optcyc=300 scfcyc=300 162.3130064 0 1 AuxInfo=1/0/N:1,3,2,7,13,14,15,6,5,4/E:(6,7)/CRV:2.3,3.3,4.4,9.2/rA:15nCC3C3NN2NB4HHHHHClFF/rB:;s2;s1s2;s4;s3s5;s3;s6;s7;s1;s1;s1;s2;s7;s7;/rC:1.6022,-.0725,-.0604;-.255,-1.6241,.6717;-1.6212,-1.5338,.5868;.2163,-.4885,.0968;-.7641,.2895,-.3326;-1.8509,-.3527,-.0307;-3.0424,-2.2172,.8978;-3.1643,-.4995,.0056;-3.8454,-1.1419,.3182;2.1606,-.8579,-.5678;1.6081,.8334,-.6613;2.0388,.1275,.9177;.8245,-2.8468,1.3331;-3.3988,-3.4021,.1227;-3.4635,-2.2798,2.2943; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQClBF2_TS1.log nprocshared=64 mem=30GB chk=MeQClBF2_TS1.chk # opt=(calcfc,ts,maxstep=10,noeigentest) freq wb97xd/genecp scrf=(solv 1/5=1,6=300,8=10,10=4,11=1,18=20,26=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=2,72=13,74=-58,140=1/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/15=8,20=3,28=1,96=20/1,2 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=300,8=10,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=10,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 MeQClBF2 TS1 Add virtual bond connecting atoms H9 and H8 Dist= 1.87D+00. Add virtual bond connecting atoms H8 and N6 Dist= 2.50D+00. Add virtual bond connecting atoms H9 and B7 Dist= 2.76D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 8 4 10 11 12 3 4 13 6 7 5 6 8 9 14 15 9 1.4555 1.0891 1.0872 1.0896 1.3718 1.3573 1.76 1.3524 1.6074 1.3232 1.298 1.3221 1.4619 1.46 1.46 0.987 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 4 4 4 10 10 11 3 3 4 2 2 6 1 1 2 4 3 3 5 3 3 3 9 9 14 6 7 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 9 10 11 12 11 12 12 4 13 13 6 7 7 2 5 5 6 5 8 8 9 14 15 14 15 15 9 8 109.415 107.6343 109.6994 109.9153 110.191 109.9434 105.3366 132.8302 121.8331 104.7673 147.2045 108.0281 127.9854 120.1592 111.8495 104.7117 113.3349 93.3931 153.2717 95.5202 117.2715 117.2772 104.6216 104.6139 113.7409 140.0418 103.0167 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 10 10 11 11 12 12 4 4 13 13 3 3 13 13 2 2 7 7 2 2 2 6 6 6 1 2 4 4 3 5 3 14 15 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 7 7 7 8 4 4 4 4 4 4 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 6 6 8 8 9 9 9 9 2 5 2 5 2 5 6 7 6 7 1 5 1 5 5 8 5 8 9 14 15 9 14 15 6 6 3 8 9 9 8 8 8 7 54.411 -126.5557 173.8181 -7.1487 -66.5799 112.4534 -0.0184 179.8082 -179.9494 -0.1227 179.1314 0.0319 -0.9282 179.9723 -0.0003 179.8837 -179.9016 -0.0175 -179.8351 -70.2535 70.5908 -0.0113 109.5702 -109.5855 -179.2108 -0.0317 0.0193 -179.7233 0.0844 179.8476 0.0449 -120.0189 120.1127 -0.096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05116 0.00085 0.00215 0.00355 0.00895 0.00994 0.01856 0.02263 0.04415 0.04788 0.04897 0.05205 0.05931 0.05980 0.06639 0.07935 0.10680 0.12675 0.13114 0.13462 0.14843 0.16652 0.17160 0.18104 0.19960 0.20473 0.21761 0.25858 0.26322 0.32754 0.33803 0.34829 0.35232 0.35869 0.37776 0.40237 0.46974 0.49752 0.58197 4.480869495e-11 0.00000000e+00 Linear search 1 2 0.00002906 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.74938 2.05866 2.05383 2.05878 2.58999 2.57055 3.21871 2.55136 3.04451 2.50404 2.45215 2.48687 2.74816 2.58688 2.58701 1.87739 1.91280 1.87033 1.91254 1.92298 1.92134 1.92317 1.85543 2.29634 2.13142 1.81450 2.58073 1.88795 2.24071 2.10607 1.93640 1.82950 1.98895 1.63100 2.66324 1.66168 2.04170 2.04124 1.83136 1.83123 1.99188 2.43690 1.80726 1.05957 -2.08332 -3.13710 0.00319 -1.05050 2.08979 0.00022 -3.13941 3.14152 0.00188 3.14009 -0.00030 -0.00124 3.14156 -0.00009 -3.14080 3.14041 -0.00030 3.14000 -1.22900 1.22610 0.00041 1.91459 -1.91350 -3.14025 0.00024 -0.00009 3.13959 0.00007 -3.13978 -0.00034 -2.08988 2.08868 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00001 0.00004 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00002 0.00001 0.00003 0.00000 -0.00010 0.00002 -0.00008 0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00005 0.00006 0.00001 0.00009 0.00009 0.00009 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00010 -0.00000 -0.00010 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00001 0.00004 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00002 0.00001 0.00003 0.00000 -0.00010 0.00002 -0.00008 0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00005 0.00006 0.00001 0.00009 0.00009 0.00009 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00010 -0.00000 -0.00010 0.00001 0.00001 0.00002 -0.00001 2.74938 2.05866 2.05383 2.05878 2.58999 2.57055 3.21869 2.55136 3.04451 2.50404 2.45215 2.48689 2.74818 2.58687 2.58705 1.87738 1.91279 1.87034 1.91254 1.92298 1.92134 1.92317 1.85543 2.29634 2.13142 1.81450 2.58073 1.88796 2.24071 2.10607 1.93640 1.82950 1.98895 1.63099 2.66324 1.66168 2.04170 2.04125 1.83136 1.83122 1.99188 2.43690 1.80725 1.05958 -2.08330 -3.13710 0.00321 -1.05050 2.08981 0.00023 -3.13951 3.14153 0.00179 3.14010 -0.00030 -0.00124 3.14154 -0.00008 -3.14085 3.14047 -0.00029 3.14009 -1.22891 1.22619 0.00040 1.91458 -1.91351 -3.14027 0.00025 -0.00010 3.13969 0.00006 -3.13988 -0.00033 -2.08987 2.08869 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000099 0.000029 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.368849e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 8 4 10 11 12 3 4 13 6 7 5 6 8 9 14 15 9 1.4549 1.0894 1.0868 1.0895 1.3706 1.3603 1.7033 1.3501 1.6111 1.3251 1.2976 1.316 1.4543 1.3689 1.369 0.9935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 4 4 4 10 10 11 3 3 4 2 2 6 1 1 2 4 3 3 5 3 3 3 9 9 14 6 7 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 9 10 11 12 11 12 12 4 13 13 6 7 7 2 5 5 6 5 8 8 9 14 15 14 15 15 9 8 109.5951 107.1623 109.5807 110.1787 110.0846 110.1894 106.3084 131.5704 122.1213 103.963 147.8652 108.1717 128.3834 120.6688 110.9478 104.8226 113.9583 93.4493 152.5923 95.207 116.981 116.9547 104.929 104.9215 114.1264 139.6238 103.5481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 10 10 11 11 12 12 4 4 13 13 3 3 13 13 2 2 7 7 2 2 2 6 6 6 1 2 4 4 3 5 3 14 15 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 7 7 7 4 4 4 4 4 4 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 6 6 8 8 9 9 9 2 5 2 5 2 5 6 7 6 7 1 5 1 5 5 8 5 8 9 14 15 9 14 15 6 6 3 8 9 9 8 8 8 60.7091 -119.3656 -179.7424 0.1828 -60.1893 119.7359 0.0129 -179.8751 179.9956 0.1076 179.9139 -0.0172 -0.0708 179.998 -0.0049 -179.9546 179.9323 -0.0173 179.909 -70.4163 70.2503 0.0234 109.6981 -109.6353 -179.9233 0.0139 -0.0054 179.8854 0.0038 -179.8961 -0.0194 -119.741 119.6723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 17 No pseudopotential on this center. 14 9 No pseudopotential on this center. 15 9 No pseudopotential on this center. 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.3130064 AuxInfo=1/0/N:1,3,2,7,13,14,15,6,5,4/E:(6,7)/CRV:2.3,3.3,4.4,9.2/rA:15nCC3C3NN2NB4HHHHHClFF/rB:;s2;s1s2;s4;s3s5;s3;s6;s7;s1;s1;s1;s2;s7;s7;/rC:1.6022,-.0725,-.0604;-.255,-1.6241,.6717;-1.6212,-1.5338,.5868;.2163,-.4885,.0968;-.7641,.2895,-.3326;-1.8509,-.3527,-.0307;-3.0424,-2.2172,.8978;-3.1643,-.4995,.0056;-3.8454,-1.1419,.3182;2.1606,-.8579,-.5678;1.6081,.8334,-.6613;2.0388,.1275,.9177;.8245,-2.8468,1.3331;-3.3988,-3.4021,.1227;-3.4635,-2.2798,2.2943; 0.000000 2.528347 0.000000 3.597875 1.371849 0.000000 1.455548 1.357263 2.170039 0.000000 2.409310 2.220326 2.214593 1.323213 0.000000 3.464609 2.157974 1.352428 2.075556 1.297964 0.000000 5.204880 2.858827 1.607385 3.774819 3.603947 2.399647 0.000000 4.786064 3.189431 1.946426 3.381813 2.549089 1.322067 1.939400 0.000000 5.564496 3.639885 2.274383 4.119854 3.459314 2.173152 1.461864 0.987035 0.000000 1.089105 2.821075 4.011510 2.087742 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0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|14 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10433 0.88491 0.17566 0.23047 0.23367 0.74125 0.44502 0.54723 0.55480 0.49750 0.12703 0.33012 0.34514 0.10391 -0.01634 0.01640 0.02052 0.00988 0.01191 0.00895 0.01477 0.01135 1.10456 0.88484 0.22614 0.18748 0.19904 0.75208 0.52599 0.47340 0.50098 0.53193 0.25714 0.15244 0.31670 -0.29581 -0.08741 0.14217 0.06902 0.01206 0.01862 0.01630 0.02617 0.02852 1.10445 0.88464 0.24264 0.20899 0.18340 0.76448 0.54268 0.49814 0.46655 0.47178 0.11533 0.17486 0.27444 0.76337 0.21640 0.05824 0.04432 0.00972 0.01192 0.01292 0.02445 0.01553 1.09540 0.89599 0.25524 0.25569 0.27668 0.87353 0.59276 0.59247 0.63088 0.59052 0.28941 0.31104 0.45842 -0.28284 -0.01792 -0.12933 -0.07632 0.00755 0.00944 0.00748 0.01460 0.01456 1.09594 0.89539 0.20621 0.28175 0.24494 0.93523 0.50109 0.63169 0.56398 0.82769 0.10156 0.30793 0.37134 0.05071 0.13756 0.06999 0.01983 0.00732 0.01404 0.00804 0.00927 0.02185 1.09560 0.89572 0.27262 0.25041 0.24588 0.89657 0.62412 0.57577 0.57070 0.71240 0.32059 0.28950 0.43015 -0.46660 0.17575 -0.05722 -0.02313 0.00699 0.00783 0.00683 0.01448 0.01228 1.13308 0.85511 0.14582 0.12318 0.12815 0.62397 0.35450 0.30973 0.29840 0.16196 0.07357 0.11488 0.12420 -0.07123 0.02024 0.00665 0.00454 0.06715 0.04742 0.06555 0.03869 0.04247 0.18774 0.42924 0.00127 -0.00414 0.03427 0.01544 0.00616 0.25520 0.60620 0.17873 -0.00745 0.00746 0.00472 0.00173 0.26985 0.46843 0.02860 0.00004 0.00594 0.00917 0.00700 0.26886 0.46737 0.01539 0.00872 0.00295 0.01137 0.00786 0.26982 0.46908 0.01201 -0.01249 0.00482 0.00523 0.01188 0.77758 1.18733 0.89545 1.08755 1.00832 1.07358 -0.36387 -0.03748 -0.04148 -0.04664 1.54461 1.54601 1.54212 0.42409 0.42149 0.42888 0.35753 0.34319 0.38107 0.95552 0.90923 1.04180 0.35018 0.31964 0.44530 0.00377 0.00494 0.00577 0.00328 0.01103 1.07787 0.91686 0.40966 0.36866 0.39503 1.07950 0.80901 0.75078 0.78922 0.89106 0.63253 0.53226 0.59646 -0.14866 0.03298 -0.00031 0.03823 0.00034 0.00023 0.00103 0.00066 0.00051 1.07787 0.91686 0.40806 0.41173 0.35357 1.07950 0.80671 0.81241 0.72989 0.89107 0.62886 0.63828 0.49416 -0.14883 0.03255 0.03487 0.00357 0.00139 0.00075 0.00051 0.00006 0.00005 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C N N N B H H H H H Cl F F -0.398468 -0.042387 -1.089246 0.334753 -0.303332 0.142731 0.331989 0.330018 -0.046580 0.210972 0.217486 0.239657 0.420236 -0.173931 -0.173899 -0.00000 7.3911 3.7740 -1.7120 8.4736 -76.5545 -79.9507 -70.4259 -18.5978 8.2249 4.7759 -0.9108 -4.3070 5.2178 -18.5978 8.2249 4.7759 250.5974 347.2910 -134.7362 127.9123 163.6761 -69.7463 87.2404 112.5071 -46.3368 -21.0520 -1841.4546 -1711.5999 -469.0357 -639.6968 267.4989 -623.3374 301.6739 220.2475 336.9850 -742.9001 -426.5617 -352.7656 166.6213 102.1626 -191.0925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.3130064 AuxInfo=1/0/N:1,3,2,7,13,14,15,6,5,4/E:(6,7)/CRV:2.3,3.3,4.4,9.2/rA:15nCC3C3NN2NB4HHHHHClFF/rB:;s2;s1s2;s4;s3s5;s3;s6;s7;s1;s1;s1;s2;s7;s7;/rC:1.6069,-.0754,-.0647;-.2594,-1.6165,.6881;-1.6251,-1.546,.5967;.2215,-.4878,.1006;-.7678,.2719,-.3466;-1.849,-.3769,-.0404;-3.0504,-2.2287,.9097;-3.1568,-.5211,-.0129;-3.8405,-1.1665,.3079;2.1392,-.8143,-.6626;1.5972,.8838,-.5757;2.0774,.0241,.9129;.7689,-2.7953,1.362;-3.3703,-3.3531,.1974;-3.4471,-2.2644,2.2195; 0.000000 2.534720 0.000000 3.611928 1.370564 0.000000 1.454908 1.360276 2.185369 0.000000 2.416466 2.212468 2.220246 1.325079 0.000000 3.469186 2.143426 1.350122 2.078323 1.297624 0.000000 5.222735 2.865951 1.611087 3.793532 3.611326 2.403154 0.000000 4.784843 3.175951 1.941255 3.380428 2.539222 1.315995 1.943908 0.000000 5.568151 3.629296 2.266218 4.123590 3.455310 2.170442 1.454262 0.993473 0.000000 1.089398 2.867243 4.036231 2.089654 3.119343 4.060141 5.604001 5.343808 6.068246 0.000000 1.086838 3.360876 4.202568 2.056979 2.453596 3.708454 5.787436 4.989115 5.878234 1.784614 0.000000 1.089458 2.864032 4.034045 2.089519 3.121335 4.060350 5.600841 5.343357 6.066750 1.785737 1.784778 0.000000 3.183672 1.703270 2.806700 2.686140 3.832543 3.830011 3.887483 4.740684 5.001116 3.146599 4.239874 3.140554 0.000000 5.965286 3.596422 2.543765 4.595684 4.495465 3.350858 1.368920 2.847823 2.239319 6.126966 6.574556 6.449392 4.335939 0.000000 5.962575 3.595341 2.543466 4.593974 4.494018 3.350126 1.368986 2.847314 2.239259 6.451041 6.570312 6.120809 4.334941 2.297844 0.000000 1.7016122 0.7838818 0.6029437 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1284945979. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 42 vectors produced by pass 0 Test12= 1.93D-14 2.08D-09 XBig12= 1.86D-01 1.21D-01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.93D-14 2.08D-09 XBig12= 1.36D-02 4.40D-02. 42 vectors produced by pass 2 Test12= 1.93D-14 2.08D-09 XBig12= 4.80D-04 3.70D-03. 42 vectors produced by pass 3 Test12= 1.93D-14 2.08D-09 XBig12= 5.58D-06 3.87D-04. 42 vectors produced by pass 4 Test12= 1.93D-14 2.08D-09 XBig12= 5.68D-08 3.70D-05. 42 vectors produced by pass 5 Test12= 1.93D-14 2.08D-09 XBig12= 5.82D-10 2.67D-06. 42 vectors produced by pass 6 Test12= 1.93D-14 2.08D-09 XBig12= 4.56D-12 2.24D-07. 22 vectors produced by pass 7 Test12= 1.93D-14 2.08D-09 XBig12= 3.00D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-15 Solved reduced A of dimension 316 with 42 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 104.092 -1.701 100.720 2.146 -18.679 74.293 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 6 6 6 7 7 7 5 1 1 1 1 1 17 9 9 0.001537376 0.000443290 -0.000422764 0.009903675 -0.012102402 0.006521504 -0.006131978 -0.007951907 0.003859585 0.008307591 0.002558080 -0.001002678 -0.001181137 -0.001576978 0.000750118 0.000987230 -0.004561720 0.002363953 -0.024348487 -0.028780222 0.014131132 0.003939094 0.001245666 -0.000520290 0.000459737 -0.007232865 0.003750382 -0.000040982 -0.000054126 0.000278656 -0.000917328 -0.000202756 0.000136106 -0.000067788 -0.000524165 0.000150198 -0.018479520 0.019418597 -0.010469144 0.011887175 0.039279015 0.028173302 0.014145344 0.000042492 -0.047700061 0.047700061 0.013334527 8 -966.332742837 PT53946.200S Tue Mar 2 17:35:31 2021 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 13 14 15 C C C N N N B Cl F F 0.269647 -0.042387 -1.089246 0.334753 -0.303332 0.472749 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53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|14 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10434 0.88491 0.17610 0.23036 0.23320 0.74119 0.44604 0.54673 0.55391 0.49785 0.12863 0.33439 0.33929 0.10530 -0.01858 0.02784 0.00811 0.00980 0.01296 0.00820 0.01538 0.01074 1.10450 0.88484 0.22908 0.19030 0.19998 0.75348 0.53117 0.47987 0.50510 0.52725 0.25028 0.14388 0.31177 -0.22705 -0.11712 0.12799 0.06205 0.01302 0.01987 0.01708 0.02718 0.02990 1.10445 0.88458 0.24395 0.20920 0.18277 0.76612 0.54374 0.49698 0.46333 0.47906 0.09923 0.18152 0.27043 0.74272 0.17604 0.06101 0.04786 0.01002 0.01187 0.01307 0.02463 0.01513 1.09540 0.89599 0.25422 0.25652 0.27684 0.87280 0.59102 0.59395 0.63107 0.59245 0.28861 0.31752 0.45737 -0.29525 -0.01291 -0.12184 -0.07124 0.00768 0.00958 0.00718 0.01441 0.01432 1.09593 0.89539 0.20580 0.28154 0.24610 0.93391 0.50041 0.63108 0.56590 0.82737 0.10180 0.31185 0.37163 0.05698 0.14117 0.07185 0.01977 0.00733 0.01422 0.00794 0.00919 0.02162 1.09559 0.89573 0.27319 0.25087 0.24605 0.89584 0.62479 0.57636 0.57087 0.70955 0.32155 0.29161 0.42790 -0.46293 0.17215 -0.05144 -0.02215 0.00719 0.00787 0.00681 0.01441 0.01233 1.13263 0.85481 0.14904 0.14117 0.15438 0.62813 0.35488 0.31976 0.30996 0.15299 0.05614 0.10324 0.12858 -0.06351 0.01695 0.00489 0.00326 0.07912 0.05631 0.07967 0.04480 0.04945 0.18857 0.43007 0.00385 -0.00174 0.03480 0.01524 0.00623 0.25730 0.60639 0.20298 -0.00993 0.00714 0.00466 0.00172 0.26996 0.46942 0.02050 -0.00663 0.00564 0.00862 0.00771 0.26897 0.46732 0.01519 0.00830 0.00296 0.01213 0.00707 0.26993 0.46927 0.02102 -0.00632 0.00512 0.00497 0.01189 0.77756 1.18736 0.89512 1.08775 1.00377 1.07754 -0.33552 -0.03172 -0.04002 -0.04722 1.54411 1.54565 1.54222 0.42487 0.42201 0.42857 0.36334 0.34754 0.37992 0.96206 0.91204 1.03514 0.34850 0.31430 0.43024 0.00453 0.00590 0.00699 0.00414 0.01196 1.07784 0.91687 0.40923 0.37227 0.39900 1.07569 0.81184 0.76130 0.79934 0.87468 0.61915 0.50039 0.57860 -0.16385 0.02694 -0.00087 0.04133 0.00047 0.00030 0.00131 0.00090 0.00069 1.07784 0.91687 0.40746 0.41153 0.36150 1.07569 0.80938 0.81559 0.74749 0.87467 0.61383 0.62593 0.45844 -0.16382 0.02630 0.03143 0.00969 0.00179 0.00102 0.00071 0.00009 0.00008 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C N N N B H H H H H Cl F F -0.396665 -0.064408 -1.027716 0.324300 -0.318776 0.135854 0.243334 0.322966 -0.070249 0.224769 0.218058 0.224118 0.391339 -0.103424 -0.103501 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 38 39 40 41 42 43 44 45 46 47 O O O O O V V V V V -0.450956 -0.433116 -0.416890 -0.387406 -0.364270 0.017971 0.035890 0.056858 0.060154 0.068733 2.418028 2.256010 1.805618 1.951453 1.829134 2.036176 0.192455 0.552933 0.259988 1.161136 9.637414328334D+02 6.9857 3.1161 -1.4005 7.7763 -74.7767 -77.1789 -69.0211 -15.8604 7.0609 4.1763 -1.1178 -3.5200 4.6378 -15.8604 7.0609 4.1763 243.0812 334.3576 -131.2347 117.1826 152.4963 -65.6333 82.7223 107.8679 -45.1753 -18.3529 -1789.5640 -1635.3360 -454.1888 -598.7131 250.1220 -582.7006 299.5422 206.8575 328.4221 -695.7509 -405.2266 -337.3480 157.2509 94.9689 -180.3129 0 -966.3327428 4.162E-9 2.83E-6 -0.8310249,-2.6170685,3.4480934,-11.7918414,5.2495893,3.1049506 C01 [X(C3H5B1Cl1F2N3)] 2.7483709 1.2259835 -0.5509799 0.000000142 0.000001464 0.000003183 0.000003112 -0.000003782 0.000001717 0.000000741 0.000000003 -0.000000337 0.000000197 0.000000413 0.000001944 0.000000315 0.000000818 0.000001583 -0.000000324 0.000000126 0.000000883 0.000002088 -0.000000664 -0.000010948 0.000000872 0.000000883 -0.000001303 -0.000000322 -0.000000478 -0.000002364 0.000000504 0.000002143 0.000002331 0.000000295 0.000001748 0.000004370 -0.000000639 -0.000000545 0.000003646 -0.000003845 0.000002988 -0.000004156 0.000000426 -0.000001380 -0.000005852 -0.000003561 -0.000003737 0.000005302 162.3130064 AuxInfo=1/0/N:1,3,2,7,13,14,15,6,5,4/E:(6,7)/CRV:2.3,3.3,4.4,9.2/rA:15nCC3C3NN2NB4HHHHHClFF/rB:;s2;s1s2;s4;s3s5;s3;s6;s7;s1;s1;s1;s2;s7;s7;/rC:1.6069,-.0754,-.0647;-.2594,-1.6165,.6881;-1.6251,-1.546,.5967;.2215,-.4878,.1006;-.7678,.2719,-.3466;-1.849,-.3769,-.0404;-3.0504,-2.2287,.9097;-3.1568,-.5211,-.0129;-3.8405,-1.1665,.3079;2.1392,-.8143,-.6626;1.5972,.8838,-.5757;2.0774,.0241,.9129;.7689,-2.7953,1.362;-3.3703,-3.3531,.1974;-3.4471,-2.2644,2.2195; Gaussian 16 GINC-IRENE3241 ZOUBRITL MeQClBF2 TS1 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.3130064 AuxInfo=1/0/N:1,3,2,7,13,14,15,6,5,4/E:(6,7)/CRV:2.3,3.3,4.4,9.2/rA:15nCC3C3NN2NB4HHHHHClFF/rB:;s2;s1s2;s4;s3s5;s3;s6;s7;s1;s1;s1;s2;s7;s7;/rC:1.6069,-.0754,-.0647;-.2594,-1.6165,.6881;-1.6251,-1.546,.5967;.2215,-.4878,.1006;-.7678,.2719,-.3466;-1.849,-.3769,-.0404;-3.0504,-2.2287,.9097;-3.1568,-.5211,-.0129;-3.8405,-1.1665,.3079;2.1392,-.8143,-.6626;1.5972,.8838,-.5757;2.0774,.0241,.9129;.7689,-2.7953,1.362;-3.3703,-3.3531,.1974;-3.4471,-2.2644,2.2195; MeQClBF2 TS1 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 8 4 10 11 12 3 4 13 6 7 5 6 8 9 14 15 9 1.4549 1.0894 1.0868 1.0895 1.3706 1.3603 1.7033 1.3501 1.6111 1.3251 1.2976 1.316 1.4543 1.3689 1.369 0.9935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 4 4 4 10 10 11 3 3 4 2 2 6 1 1 2 4 3 3 5 3 3 3 9 9 14 6 7 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 9 10 11 12 11 12 12 4 13 13 6 7 7 2 5 5 6 5 8 8 9 14 15 14 15 15 9 8 109.5951 107.1623 109.5807 110.1787 110.0846 110.1894 106.3084 131.5704 122.1213 103.963 147.8652 108.1717 128.3834 120.6688 110.9478 104.8226 113.9583 93.4493 152.5923 95.207 116.981 116.9547 104.929 104.9215 114.1264 139.6238 103.5481 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 10 10 11 11 12 12 4 4 13 13 3 3 13 13 2 2 7 7 2 2 2 6 6 6 1 2 4 4 3 5 3 14 15 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 7 7 7 8 4 4 4 4 4 4 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 6 6 8 8 9 9 9 9 2 5 2 5 2 5 6 7 6 7 1 5 1 5 5 8 5 8 9 14 15 9 14 15 6 6 3 8 9 9 8 8 8 7 60.7091 -119.3656 -179.7424 0.1828 -60.1893 119.7359 0.0129 -179.8751 179.9956 0.1076 179.9139 -0.0172 -0.0708 179.998 -0.0049 -179.9546 179.9323 -0.0173 179.909 -70.4163 70.2503 0.0234 109.6981 -109.6353 -179.9233 0.0139 -0.0054 179.8854 0.0038 -179.8961 -0.0194 -119.741 119.6723 0.0134 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.04981 0.00093 0.00252 0.00378 0.00908 0.00985 0.01994 0.02390 0.04538 0.05092 0.05122 0.05277 0.05933 0.05998 0.07887 0.09330 0.11410 0.12867 0.13538 0.14190 0.15510 0.16918 0.18175 0.19980 0.20961 0.22724 0.25932 0.28753 0.30971 0.33036 0.34797 0.35167 0.35911 0.37659 0.39158 0.40153 0.47642 0.50007 0.57890 R12 R16 R13 A19 A18 1 -0.65349 0.55112 -0.27562 -0.21291 0.15917 A26 A11 A23 A24 D21 Angle between quadratic step and forces= 79.31 degrees. 1 2 0.00002815 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.74938 2.05866 2.05383 2.05878 2.58999 2.57055 3.21871 2.55136 3.04451 2.50404 2.45215 2.48687 2.74816 2.58688 2.58701 1.87739 1.91280 1.87033 1.91254 1.92298 1.92134 1.92317 1.85543 2.29634 2.13142 1.81450 2.58073 1.88795 2.24071 2.10607 1.93640 1.82950 1.98895 1.63100 2.66324 1.66168 2.04170 2.04124 1.83136 1.83123 1.99188 2.43690 1.80726 1.05957 -2.08332 -3.13710 0.00319 -1.05050 2.08979 0.00022 -3.13941 3.14152 0.00188 3.14009 -0.00030 -0.00124 3.14156 -0.00009 -3.14080 3.14041 -0.00030 3.14000 -1.22900 1.22610 0.00041 1.91459 -1.91350 -3.14025 0.00024 -0.00009 3.13959 0.00007 -3.13978 -0.00034 -2.08988 2.08868 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00000 0.00003 -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 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00006 0.00004 0.00006 0.00004 0.00007 0.00000 -0.00007 0.00001 -0.00006 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00004 0.00001 0.00006 0.00006 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00007 -0.00000 -0.00006 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00000 0.00003 -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 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00006 0.00004 0.00006 0.00004 0.00007 0.00000 -0.00007 0.00001 -0.00006 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00004 0.00001 0.00006 0.00006 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00007 -0.00000 -0.00006 0.00001 0.00001 0.00001 -0.00001 2.74938 2.05867 2.05383 2.05878 2.58999 2.57055 3.21869 2.55136 3.04451 2.50404 2.45215 2.48689 2.74817 2.58688 2.58703 1.87738 1.91279 1.87034 1.91254 1.92298 1.92134 1.92317 1.85543 2.29634 2.13142 1.81450 2.58073 1.88796 2.24071 2.10607 1.93640 1.82950 1.98895 1.63100 2.66324 1.66168 2.04170 2.04125 1.83135 1.83122 1.99188 2.43690 1.80725 1.05962 -2.08326 -3.13706 0.00325 -1.05046 2.08985 0.00023 -3.13948 3.14153 0.00182 3.14011 -0.00030 -0.00123 3.14154 -0.00009 -3.14083 3.14045 -0.00029 3.14006 -1.22894 1.22616 0.00040 1.91458 -1.91351 -3.14027 0.00025 -0.00010 3.13966 0.00007 -3.13984 -0.00033 -2.08987 2.08869 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000098 0.000028 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.365517e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 8 4 10 11 12 3 4 13 6 7 5 6 8 9 14 15 9 1.4549 1.0894 1.0868 1.0895 1.3706 1.3603 1.7033 1.3501 1.6111 1.3251 1.2976 1.316 1.4543 1.3689 1.369 0.9935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 4 4 4 10 10 11 3 3 4 2 2 6 1 1 2 4 3 3 5 3 3 3 9 9 14 6 7 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 9 10 11 12 11 12 12 4 13 13 6 7 7 2 5 5 6 5 8 8 9 14 15 14 15 15 9 8 109.5951 107.1623 109.5807 110.1787 110.0846 110.1894 106.3084 131.5704 122.1213 103.963 147.8652 108.1717 128.3834 120.6688 110.9478 104.8226 113.9583 93.4493 152.5923 95.207 116.981 116.9547 104.929 104.9215 114.1264 139.6238 103.5481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 10 10 11 11 12 12 4 4 13 13 3 3 13 13 2 2 7 7 2 2 2 6 6 6 1 2 4 4 3 5 3 14 15 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 7 7 7 4 4 4 4 4 4 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 6 6 8 8 9 9 9 2 5 2 5 2 5 6 7 6 7 1 5 1 5 5 8 5 8 9 14 15 9 14 15 6 6 3 8 9 9 8 8 8 60.7091 -119.3656 -179.7424 0.1828 -60.1893 119.7359 0.0129 -179.8751 179.9956 0.1076 179.9139 -0.0172 -0.0708 179.998 -0.0049 -179.9546 179.9323 -0.0173 179.909 -70.4163 70.2503 0.0234 109.6981 -109.6353 -179.9233 0.0139 -0.0054 179.8854 0.0038 -179.8961 -0.0194 -119.741 119.6723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 2.534720 0.000000 3.611928 1.370564 0.000000 1.454908 1.360276 2.185369 0.000000 2.416466 2.212468 2.220246 1.325079 0.000000 3.469186 2.143426 1.350122 2.078323 1.297624 0.000000 5.222735 2.865951 1.611087 3.793532 3.611326 2.403154 0.000000 4.784843 3.175951 1.941255 3.380428 2.539222 1.315995 1.943908 0.000000 5.568151 3.629296 2.266218 4.123590 3.455310 2.170442 1.454262 0.993473 0.000000 1.089398 2.867243 4.036231 2.089654 3.119343 4.060141 5.604001 5.343808 6.068246 0.000000 1.086838 3.360876 4.202568 2.056979 2.453596 3.708454 5.787436 4.989115 5.878234 1.784614 0.000000 1.089458 2.864032 4.034045 2.089519 3.121335 4.060350 5.600841 5.343357 6.066750 1.785737 1.784778 0.000000 3.183672 1.703270 2.806700 2.686140 3.832543 3.830011 3.887483 4.740684 5.001116 3.146599 4.239874 3.140554 0.000000 5.965286 3.596422 2.543765 4.595684 4.495465 3.350858 1.368920 2.847823 2.239319 6.126966 6.574556 6.449392 4.335939 0.000000 5.962575 3.595341 2.543466 4.593974 4.494018 3.350126 1.368986 2.847314 2.239259 6.451041 6.570312 6.120809 4.334941 2.297844 0.000000 1.7016122 0.7838818 0.6029437 1 -966.332742837 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1284945979. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.93D-14 2.08D-09 XBig12= 4.18D+01 3.22D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.93D-14 2.08D-09 XBig12= 7.93D+00 5.89D-01. 45 vectors produced by pass 2 Test12= 1.93D-14 2.08D-09 XBig12= 1.47D-01 5.18D-02. 45 vectors produced by pass 3 Test12= 1.93D-14 2.08D-09 XBig12= 1.77D-03 6.44D-03. 45 vectors produced by pass 4 Test12= 1.93D-14 2.08D-09 XBig12= 1.94D-05 4.47D-04. 45 vectors produced by pass 5 Test12= 1.93D-14 2.08D-09 XBig12= 1.58D-07 4.75D-05. 45 vectors produced by pass 6 Test12= 1.93D-14 2.08D-09 XBig12= 1.12D-09 3.48D-06. 21 vectors produced by pass 7 Test12= 1.93D-14 2.08D-09 XBig12= 6.86D-12 2.64D-07. 3 vectors produced by pass 8 Test12= 1.93D-14 2.08D-09 XBig12= 4.33D-14 2.58D-08. 1 vectors produced by pass 9 Test12= 1.93D-14 2.08D-09 XBig12= 2.74D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 340 with 48 vectors. Isotropic polarizability for W= 0.000000 93.42 Bohr**3. 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237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|14 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10434 0.88491 0.17610 0.23036 0.23320 0.74119 0.44604 0.54673 0.55391 0.49785 0.12863 0.33439 0.33929 0.10530 -0.01858 0.02784 0.00811 0.00980 0.01296 0.00820 0.01538 0.01074 1.10450 0.88484 0.22908 0.19030 0.19998 0.75348 0.53117 0.47987 0.50510 0.52725 0.25028 0.14388 0.31177 -0.22705 -0.11712 0.12799 0.06205 0.01302 0.01987 0.01708 0.02718 0.02990 1.10445 0.88458 0.24395 0.20920 0.18277 0.76612 0.54374 0.49698 0.46333 0.47906 0.09923 0.18153 0.27043 0.74272 0.17604 0.06101 0.04786 0.01002 0.01187 0.01307 0.02463 0.01513 1.09540 0.89599 0.25422 0.25652 0.27684 0.87280 0.59102 0.59395 0.63107 0.59245 0.28861 0.31752 0.45737 -0.29525 -0.01291 -0.12184 -0.07123 0.00768 0.00958 0.00718 0.01441 0.01432 1.09593 0.89539 0.20580 0.28154 0.24610 0.93391 0.50041 0.63108 0.56590 0.82737 0.10180 0.31185 0.37163 0.05698 0.14117 0.07185 0.01977 0.00733 0.01422 0.00794 0.00919 0.02162 1.09559 0.89573 0.27319 0.25087 0.24605 0.89584 0.62479 0.57636 0.57087 0.70955 0.32155 0.29161 0.42790 -0.46293 0.17215 -0.05144 -0.02215 0.00719 0.00787 0.00681 0.01441 0.01233 1.13263 0.85481 0.14904 0.14117 0.15438 0.62813 0.35488 0.31976 0.30996 0.15299 0.05614 0.10324 0.12858 -0.06351 0.01695 0.00489 0.00326 0.07912 0.05631 0.07967 0.04480 0.04945 0.18857 0.43007 0.00385 -0.00174 0.03480 0.01524 0.00623 0.25730 0.60639 0.20298 -0.00993 0.00714 0.00466 0.00172 0.26996 0.46942 0.02050 -0.00663 0.00564 0.00862 0.00771 0.26897 0.46732 0.01519 0.00830 0.00296 0.01213 0.00707 0.26993 0.46927 0.02102 -0.00632 0.00512 0.00497 0.01189 0.77756 1.18736 0.89512 1.08775 1.00377 1.07754 -0.33552 -0.03172 -0.04002 -0.04722 1.54411 1.54565 1.54222 0.42487 0.42201 0.42857 0.36334 0.34754 0.37992 0.96206 0.91204 1.03514 0.34850 0.31430 0.43024 0.00453 0.00590 0.00699 0.00414 0.01196 1.07784 0.91687 0.40923 0.37227 0.39900 1.07569 0.81184 0.76130 0.79934 0.87468 0.61915 0.50039 0.57860 -0.16385 0.02694 -0.00087 0.04133 0.00047 0.00030 0.00131 0.00090 0.00069 1.07784 0.91687 0.40746 0.41153 0.36150 1.07569 0.80938 0.81559 0.74749 0.87467 0.61383 0.62593 0.45844 -0.16382 0.02630 0.03143 0.00969 0.00179 0.00102 0.00071 0.00009 0.00008 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C N N N B H H H H H Cl F F -0.396665 -0.064408 -1.027716 0.324300 -0.318776 0.135854 0.243334 0.322966 -0.070249 0.224769 0.218058 0.224118 0.391339 -0.103424 -0.103501 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 13 14 15 C C C N N N B Cl F F 0.270280 -0.064408 -1.027716 0.324300 -0.318776 0.458820 0.173085 0.391339 -0.103424 -0.103501 -0.00000 114.897 2.066 95.050 1.040 -18.636 70.302 103.144 -1.411 98.701 2.318 -19.136 73.584 -1309.6724 -9.8087 -0.0027 -0.0016 -0.0015 6.9102 12.7301 70.0276 91.0280 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1309.6723 70.0008 91.0131 114.3540 145.4376 192.8061 247.1386 286.1953 321.7101 398.8057 476.1307 519.3708 590.8178 685.3455 697.7577 712.4409 787.7266 838.1880 997.1846 1082.1180 1099.7187 1156.4906 1174.8307 1182.3568 1210.8984 1239.4087 1323.3105 1371.8543 1389.9771 1450.1467 1484.6834 1486.0461 1510.5955 1603.1741 1764.5928 1892.3666 3084.8529 3172.0213 3202.4646 1.1641 6.8016 6.5569 1.1238 21.5810 4.9247 3.7634 7.1276 12.1811 8.2027 7.1303 7.2564 14.1113 9.0232 4.8305 2.6027 1.8081 4.7373 4.6749 1.9501 3.6535 1.3320 9.8371 1.8781 7.4257 1.0331 5.7623 4.3187 6.4135 1.6729 1.8513 1.0419 1.3919 7.0459 1.0937 1.0752 1.0326 1.1072 1.1058 1.1764 0.0196 0.0320 0.0087 0.2690 0.1079 0.1354 0.3440 0.7428 0.7687 0.9524 1.1533 2.9022 2.4971 1.3856 0.7783 0.6610 1.9610 2.7389 1.3454 2.6033 1.0496 7.9996 1.5469 6.4151 0.9350 5.9452 4.7887 7.3006 2.0727 2.4044 1.3556 1.8714 10.6695 2.0065 2.2686 5.7899 6.5639 6.6816 3434.6777 0.0043 1.3554 0.0446 0.4929 4.1869 2.0179 0.0508 15.0480 0.1199 11.3242 2.6255 3.8267 0.1012 76.5337 1.8232 5.9624 296.2282 285.3000 49.6855 41.4380 0.2736 347.1476 13.4031 195.9862 49.3902 36.0173 181.1500 18.4714 2.4939 1.1050 21.0404 22.6533 38.1774 646.4260 243.2450 9.7414 2.6847 0.0389 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 0.01 -0.02 0.01 -0.00 -0.01 0.01 -0.01 -0.01 -0.04 0.02 -0.07 0.06 -0.03 0.78 0.48 -0.23 0.20 -0.20 0.12 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.00 0.01 -0.01 0.02 -0.01 0.16 0.29 0.00 -0.03 -0.06 0.01 -0.08 -0.15 -0.00 0.04 0.06 -0.00 0.03 0.05 0.00 -0.05 -0.09 0.00 -0.03 -0.06 0.01 -0.09 -0.17 0.01 -0.14 -0.26 0.15 0.22 0.36 -0.02 0.17 0.30 -0.18 0.18 0.36 0.00 -0.08 -0.14 -0.02 -0.19 0.22 0.02 0.29 -0.04 -0.01 0.10 0.19 0.00 -0.04 -0.07 0.01 -0.08 -0.15 0.00 -0.02 -0.04 0.00 -0.04 -0.08 0.01 -0.08 -0.15 0.00 0.01 0.01 -0.00 0.04 0.07 -0.01 0.14 0.25 0.22 0.03 0.48 -0.00 -0.01 -0.03 -0.25 0.38 0.28 -0.01 0.03 0.07 -0.29 0.14 -0.06 0.30 -0.12 0.10 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.02 0.03 0.00 -0.01 -0.02 0.00 -0.00 -0.01 -0.00 0.02 0.03 0.00 0.01 0.01 -0.00 0.01 0.01 0.00 0.00 0.00 0.16 -0.27 0.49 0.02 -0.26 -0.50 -0.17 0.56 0.04 -0.00 -0.01 -0.02 0.04 0.01 -0.00 -0.04 -0.01 0.00 -0.02 -0.02 0.02 0.07 -0.12 0.07 0.03 -0.20 0.10 0.00 -0.09 0.05 -0.02 -0.14 0.08 0.02 -0.18 0.10 -0.20 0.00 -0.01 -0.00 -0.13 0.07 -0.07 0.04 -0.03 0.02 -0.03 0.07 -0.09 -0.06 -0.05 -0.02 0.08 0.01 0.53 0.16 -0.07 -0.45 0.12 -0.07 -0.44 0.12 -0.08 0.01 -0.11 -0.20 0.00 -0.03 -0.06 0.00 -0.07 -0.14 -0.01 0.06 0.11 -0.01 0.13 0.24 -0.00 0.05 0.10 0.01 -0.07 -0.14 -0.00 0.01 0.02 0.01 -0.08 -0.16 -0.17 -0.37 -0.03 0.03 -0.29 -0.53 0.17 0.17 -0.30 -0.00 0.04 0.07 -0.13 -0.12 0.00 0.14 0.08 -0.09 -0.05 0.31 -0.18 0.10 -0.02 0.01 0.08 -0.05 0.03 0.05 0.02 -0.01 -0.00 -0.03 0.02 0.04 -0.06 0.04 0.02 -0.01 0.00 0.04 -0.06 0.04 0.03 -0.02 0.01 0.05 0.45 -0.26 -0.37 0.31 -0.18 0.06 0.44 -0.24 -0.03 -0.13 0.07 -0.05 0.04 -0.03 -0.05 0.04 -0.02 0.00 -0.04 -0.08 -0.02 0.22 0.40 -0.00 0.03 0.06 -0.01 0.18 0.34 0.00 -0.06 -0.11 0.01 -0.13 -0.24 0.00 -0.00 -0.01 0.01 -0.15 -0.27 0.00 -0.05 -0.09 -0.28 -0.26 -0.06 0.01 -0.16 -0.30 0.29 0.11 -0.23 0.00 -0.05 -0.10 -0.06 0.01 -0.01 0.06 -0.01 0.01 -0.26 -0.07 0.03 -0.10 -0.14 0.07 -0.08 -0.10 0.05 -0.20 -0.12 0.05 -0.18 -0.13 0.06 -0.16 -0.13 0.06 0.02 0.09 -0.05 -0.13 -0.14 0.07 -0.16 -0.08 0.04 -0.23 -0.05 0.02 -0.31 -0.07 0.03 -0.24 -0.04 0.02 0.10 -0.05 0.03 0.28 0.18 -0.30 0.26 0.36 0.03 -0.00 0.02 0.04 -0.01 0.12 0.22 -0.01 0.19 0.35 0.01 -0.10 -0.19 0.01 -0.09 -0.17 -0.01 0.14 0.26 0.01 -0.09 -0.16 0.01 -0.12 -0.22 0.02 -0.23 -0.42 0.18 0.16 0.03 -0.01 0.10 0.18 -0.19 -0.07 0.14 0.00 -0.01 -0.02 -0.19 -0.15 -0.04 0.19 0.06 -0.14 -0.17 0.05 -0.04 -0.17 -0.13 0.06 -0.18 0.18 -0.11 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