Gaussian 16 GINC-DUBNIO PAULAPLA Optimization epoxiconazole_RR CONF5 gas EM64L-G16RevC.01 8-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 592 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C17H13ClFN3O)] C1[X(C17H13ClFN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 316.65280319999977 0 1 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2511782/Gau-32481.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2511782/" chk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RR/gas/CONF5/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization epoxiconazole_RR CONF5 gas 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 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.735 1.3369 1.4118 1.4092 1.3355 1.4387 1.3421 1.3101 1.3074 1.3505 1.4722 1.5184 1.4897 1.4841 1.0907 1.0899 1.0921 1.3887 1.3902 1.3897 1.3897 1.3858 1.0823 1.3845 1.0831 1.3841 1.3849 1.081 1.381 1.0815 1.3815 1.0814 1.0792 1.3855 1.0812 1.3862 1.0814 1.0816 1.0787 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|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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 121.3637 109.6272 128.8873 102.7127 102.6138 112.4966 116.423 119.1208 119.979 116.5186 117.0538 114.6325 121.2259 117.814 115.2137 112.6338 107.2373 109.3576 109.8104 109.8847 107.7703 120.2524 120.4665 119.2762 120.6334 121.2817 118.0848 120.7438 119.9921 119.2617 120.6864 120.28 119.0265 119.4867 118.7015 121.8013 120.8298 118.974 120.1958 118.6678 121.0924 120.2398 118.7401 120.9954 120.2639 110.1928 123.2906 126.5156 119.169 119.9967 120.8335 120.0801 119.7602 120.1597 119.0433 119.0708 121.8849 120.0347 119.5252 120.4396 114.8527 121.7754 123.3714 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|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 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 35 176.6202 0.2949 -97.5002 23.4185 140.015 78.0517 -161.0296 -44.4331 -0.3118 -179.9619 -176.2801 4.0697 -0.1935 179.562 0.1774 179.8136 0.0143 -179.7368 155.4238 3.41 -0.2735 -152.2873 -163.7358 76.8283 -41.5478 -98.4102 142.1539 23.7778 58.1109 -61.3249 -179.7011 -38.8958 141.9256 -106.0808 74.7406 97.6105 -81.5681 -170.1503 9.7719 -102.1109 77.8113 50.5825 -129.4953 -178.9552 1.6111 0.2332 -179.2005 178.9219 -2.0585 -0.2647 178.7549 1.2533 -179.9433 -178.6713 0.1321 179.933 -0.3071 -0.1429 179.6171 0.0147 -179.8819 179.4525 -0.4441 0.0472 179.7643 -178.9846 0.7326 178.8319 -0.8462 0.0194 -179.6586 0.0035 179.9488 -179.7535 0.1918 -179.8677 -0.241 0.0298 179.6565 179.8369 0.2103 0.1177 -179.5089 -0.1627 -179.9119 179.5126 -0.2367 0.1522 179.8991 -179.7929 -0.0459 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|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|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 0.10000e-02 0.10000e-05 F 615 A 592 A 949 615 2069.0322470598 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 1.13D-06 NBF= 592 NBsUse= 589 1.00D-06 EigRej= 9.98D-07 NBFU= 589 Berny optimization. local minimum Step number 9 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00394 0.00476 0.00942 0.00973 0.01705 0.01717 0.01733 0.02223 0.02237 0.02252 0.02257 0.02262 0.02274 0.02275 0.02279 0.02281 0.02283 0.02286 0.02291 0.02305 0.02313 0.02325 0.02338 0.02406 0.02597 0.02604 0.02866 0.03531 0.04272 0.05252 0.05817 0.06444 0.09713 0.12893 0.14461 0.14767 0.15837 0.15972 0.15999 0.16000 0.16000 0.16001 0.16002 0.16020 0.16069 0.16507 0.18417 0.19849 0.20535 0.21962 0.22008 0.22624 0.22984 0.23134 0.23273 0.23907 0.24045 0.24750 0.24954 0.25000 0.25042 0.27548 0.29178 0.30207 0.32733 0.33528 0.33679 0.34324 0.34592 0.34747 0.34936 0.35599 0.35730 0.35765 0.35815 0.35820 0.35828 0.35852 0.35873 0.35907 0.36248 0.37136 0.38049 0.40658 0.43470 0.43527 0.43662 0.44646 0.47554 0.47761 0.48011 0.48107 0.48279 0.48430 0.48645 0.48930 0.51533 0.53670 0.56478 0.58076 0.61039 0.71307 -2.44927633e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.33858 2.56163 2.71431 2.70975 2.56733 2.74596 2.55638 2.49818 2.49447 2.57628 2.80238 2.88467 2.82907 2.81603 2.05796 2.06036 2.06322 2.63577 2.64023 2.63940 2.63980 2.63195 2.04750 2.62909 2.04789 2.62672 2.62935 2.04573 2.61911 2.04584 2.61979 2.04554 2.03844 2.63208 2.04544 2.63354 2.04755 2.04782 2.03911 2.11424 1.91051 2.25456 1.78965 1.79323 1.95152 2.03430 2.07432 2.09689 2.03722 2.04493 1.99245 2.12412 2.04807 2.01170 1.96863 1.86556 1.91067 1.90842 1.91259 1.89628 2.09708 2.09718 2.08887 2.11020 2.11317 2.05971 2.10346 2.08492 2.09469 2.10277 2.09522 2.08517 2.08760 2.06767 2.12765 2.10970 2.06215 2.11131 2.06614 2.12710 2.08993 2.06696 2.12491 2.09131 1.92528 2.14617 2.21172 2.07864 2.09057 2.11395 2.09488 2.09119 2.09710 2.07234 2.07268 2.13815 2.09576 2.08525 2.10216 2.00607 2.12432 2.15278 3.06313 0.00780 -1.73310 0.36486 2.41569 1.30351 -2.88172 -0.83088 -0.00814 3.12745 -3.05446 0.08114 -0.00523 3.13174 0.00456 -3.13075 0.00057 -3.13632 2.72089 0.06544 -0.00193 -2.65739 -2.90365 1.30636 -0.77034 -1.76227 2.44775 0.37104 0.97467 -1.09850 3.10798 -0.64416 2.50822 -1.82600 1.32638 1.72576 -1.40505 -2.95244 0.17311 -1.75421 1.37134 0.91064 -2.24699 -3.12643 0.03171 0.00443 -3.12061 3.12482 -0.02412 -0.00604 3.12821 0.01657 3.13323 -3.10947 0.00720 -3.13308 0.00039 -0.00707 3.12640 0.00026 -3.13877 3.12521 -0.01382 0.00289 3.13974 -3.13140 0.00545 3.11441 -0.01885 -0.00253 -3.13579 0.00239 3.14094 -3.13085 0.00770 -3.13908 -0.00352 0.00001 3.13557 3.13752 0.00196 0.00057 -3.13499 -0.00240 -3.13914 3.13074 -0.00600 0.00246 3.13916 -3.13607 0.00062 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 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 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 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 0.00003 0.00000 0.00002 0.00001 0.00006 0.00005 0.00008 0.00007 0.00004 0.00006 -0.00000 0.00004 0.00001 0.00004 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00004 -0.00003 0.00001 0.00002 -0.00002 0.00004 0.00000 -0.00003 -0.00002 0.00003 0.00000 0.00003 -0.00003 0.00005 -0.00007 -0.00001 -0.00005 -0.00000 0.00007 -0.00003 0.00000 0.00002 0.00004 -0.00007 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00003 0.00000 -0.00004 0.00000 -0.00006 0.00006 -0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00005 0.00002 -0.00004 0.00002 -0.00003 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00008 -0.00035 -0.00042 -0.00037 -0.00042 -0.00049 -0.00045 -0.00001 -0.00006 0.00006 0.00001 -0.00013 0.00000 -0.00007 -0.00002 0.00013 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00017 0.00025 0.00019 0.00018 0.00027 0.00021 0.00021 0.00030 0.00024 0.00019 0.00010 0.00020 0.00011 0.00015 0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00005 -0.00006 -0.00003 -0.00002 0.00006 0.00007 0.00006 0.00005 -0.00003 -0.00004 0.00002 0.00000 0.00003 0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00005 -0.00002 -0.00006 -0.00003 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00004 0.00003 0.00003 0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00003 0.00001 0.00002 0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00000 0.00001 -0.00005 -0.00001 -0.00005 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00002 -0.00003 0.00003 0.00002 -0.00001 0.00004 0.00003 -0.00003 -0.00000 -0.00001 0.00003 -0.00002 -0.00000 -0.00000 -0.00000 -0.00009 0.00003 0.00002 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00000 -0.00003 0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00003 -0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 -0.00025 -0.00013 -0.00015 -0.00009 0.00006 0.00004 0.00010 0.00009 0.00008 -0.00008 -0.00009 0.00034 0.00001 0.00011 0.00012 -0.00029 0.00005 -0.00012 -0.00009 0.00001 0.00003 0.00008 0.00009 0.00005 0.00011 0.00013 0.00008 -0.00000 0.00001 -0.00004 -0.00005 0.00004 -0.00008 0.00000 0.00005 0.00013 -0.00008 -0.00005 -0.00007 -0.00003 -0.00009 -0.00005 0.00001 0.00003 -0.00008 -0.00005 -0.00003 -0.00004 0.00005 0.00005 0.00004 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00006 0.00003 0.00004 0.00000 -0.00001 -0.00003 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 -0.00000 -0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 0.00004 0.00003 0.00002 -0.00001 0.00000 -0.00005 -0.00001 0.00001 0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00006 0.00001 0.00001 0.00000 -0.00005 0.00001 0.00002 -0.00000 0.00003 -0.00003 -0.00004 -0.00004 0.00002 -0.00003 0.00000 0.00010 -0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00004 -0.00000 0.00003 -0.00003 -0.00000 0.00003 -0.00003 0.00001 -0.00005 0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00007 -0.00017 -0.00048 -0.00057 -0.00046 -0.00036 -0.00045 -0.00035 0.00008 0.00003 -0.00003 -0.00008 0.00021 0.00001 0.00004 0.00010 -0.00016 0.00004 -0.00010 -0.00006 0.00000 0.00004 0.00025 0.00035 0.00024 0.00030 0.00039 0.00029 0.00021 0.00031 0.00020 0.00014 0.00014 0.00012 0.00011 0.00020 0.00019 -0.00014 -0.00011 -0.00012 -0.00009 -0.00014 -0.00011 -0.00002 0.00001 -0.00002 0.00002 0.00002 0.00001 0.00002 0.00000 0.00006 0.00003 0.00003 0.00000 -0.00004 -0.00003 -0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 3.33858 2.56163 2.71433 2.70978 2.56734 2.74601 2.55641 2.49821 2.49446 2.57628 2.80233 2.88466 2.82908 2.81607 2.05796 2.06035 2.06321 2.63576 2.64022 2.63938 2.63979 2.63194 2.04749 2.62909 2.04789 2.62670 2.62936 2.04573 2.61910 2.04584 2.61977 2.04554 2.03843 2.63206 2.04544 2.63353 2.04754 2.04782 2.03910 2.11427 1.91051 2.25454 1.78964 1.79323 1.95157 2.03431 2.07433 2.09689 2.03718 2.04495 1.99247 2.12412 2.04809 2.01166 1.96859 1.86552 1.91069 1.90839 1.91260 1.89638 2.09708 2.09717 2.08889 2.11020 2.11315 2.05972 2.10345 2.08490 2.09472 2.10276 2.09522 2.08519 2.08761 2.06768 2.12763 2.10970 2.06211 2.11135 2.06614 2.12714 2.08991 2.06696 2.12493 2.09129 1.92528 2.14612 2.21177 2.07865 2.09055 2.11396 2.09486 2.09121 2.09711 2.07233 2.07268 2.13816 2.09578 2.08522 2.10218 2.00608 2.12431 2.15278 3.06306 0.00764 -1.73358 0.36429 2.41523 1.30315 -2.88217 -0.83123 -0.00806 3.12748 -3.05449 0.08105 -0.00502 3.13175 0.00460 -3.13066 0.00041 -3.13628 2.72080 0.06537 -0.00193 -2.65735 -2.90340 1.30671 -0.77010 -1.76197 2.44814 0.37133 0.97488 -1.09819 3.10819 -0.64401 2.50836 -1.82588 1.32649 1.72596 -1.40486 -2.95258 0.17301 -1.75433 1.37125 0.91050 -2.24710 -3.12645 0.03172 0.00441 -3.12060 3.12485 -0.02411 -0.00602 3.12821 0.01663 3.13326 -3.10944 0.00720 -3.13312 0.00036 -0.00708 3.12640 0.00027 -3.13876 3.12519 -0.01385 0.00288 3.13971 -3.13140 0.00544 3.11439 -0.01887 -0.00253 -3.13578 0.00239 3.14095 -3.13086 0.00770 -3.13909 -0.00352 0.00000 3.13557 3.13752 0.00196 0.00059 -3.13497 -0.00241 -3.13915 3.13073 -0.00602 0.00247 3.13917 -3.13608 0.00062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001371 0.000284 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.222365e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7667 1.3556 1.4364 1.4339 1.3586 1.4531 1.3528 1.322 1.32 1.3633 1.483 1.5265 1.4971 1.4902 1.089 1.0903 1.0918 1.3948 1.3971 1.3967 1.3969 1.3928 1.0835 1.3913 1.0837 1.39 1.3914 1.0826 1.386 1.0826 1.3863 1.0825 1.0787 1.3928 1.0824 1.3936 1.0835 1.0837 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 121.1371 109.4642 129.1765 102.5395 102.7447 111.8136 116.5566 118.8497 120.1431 116.7242 117.1661 114.1592 121.7033 117.3456 115.2617 112.7941 106.8886 109.4733 109.3442 109.5835 108.6489 120.154 120.1597 119.6835 120.9054 121.0757 118.0128 120.5195 119.457 120.0166 120.48 120.0474 119.4713 119.6109 118.4687 121.9055 120.8768 118.1525 120.9691 118.3814 121.874 119.7444 118.4278 121.7481 119.8235 110.3103 122.9664 126.7223 119.0971 119.781 121.1202 120.028 119.8166 120.1552 118.7364 118.7558 122.5068 120.0784 119.4762 120.4448 114.9392 121.7148 123.3455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 175.5045 0.4471 -99.2994 20.9049 138.409 74.6854 -165.1102 -47.6062 -0.4666 179.1899 -175.0077 4.6488 -0.2996 179.4354 0.2614 -179.379 0.0324 -179.6977 155.8956 3.7493 -0.1109 -152.2572 -166.3669 74.8492 -44.1373 -100.9704 140.2457 21.2593 55.8447 -62.9392 178.0743 -36.9075 143.7103 -104.6219 75.9959 98.8788 -80.5034 -169.1625 9.9187 -100.509 78.5722 52.1756 -128.7432 -179.1313 1.8168 0.2538 -178.7981 179.039 -1.3819 -0.3461 179.233 0.9493 179.5209 -178.1593 0.4123 -179.5122 0.0223 -0.4052 179.1293 0.015 -179.8385 179.0616 -0.7919 0.1655 179.894 -179.416 0.3125 178.4423 -1.0799 -0.1451 -179.6673 0.1369 179.9624 -179.3844 0.4411 -179.8563 -0.2018 0.0004 179.6549 179.7664 0.112 0.0325 -179.6219 -0.1373 -179.8594 179.3783 -0.3438 0.1411 179.8606 -179.6838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0433472377 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.244976 0.000000 4.405214 6.346685 0.000000 4.296328 6.351642 3.689670 0.000000 5.279801 5.880629 4.620995 1.335529 0.000000 4.398630 7.100307 5.602837 2.173027 2.242236 0.000000 3.820251 5.584706 1.411764 2.461023 3.327146 4.313720 0.000000 3.009132 6.459880 1.409176 3.419413 4.514696 4.934378 1.472161 0.000000 4.463141 6.395463 2.436988 1.438697 2.419415 3.574077 1.518368 2.578432 0.000000 4.304218 4.095176 2.466545 3.026863 3.366265 4.589050 1.489657 2.564753 2.558182 0.000000 2.704656 6.194758 2.467911 4.532770 5.494189 5.713011 2.575837 1.484063 3.913396 2.985955 0.000000 5.589508 3.598480 2.935164 4.118369 4.224902 5.795534 2.496415 3.530970 3.455088 1.388717 3.831934 0.000000 3.942585 3.598437 3.658830 3.190527 3.304148 4.088898 2.500319 3.292900 3.324919 1.390155 3.367370 2.397750 0.000000 1.734983 6.549124 3.740136 4.915722 5.851620 5.569372 3.518612 2.497120 4.666590 3.783498 1.389731 4.807405 3.660588 0.000000 3.985569 6.050872 2.854979 5.604513 6.443959 6.940009 3.343374 2.505109 4.814254 3.428498 1.389716 3.794155 3.965171 2.383509 0.000000 6.403988 2.342483 4.287533 5.074252 4.894090 6.464892 3.774659 4.752248 4.666695 2.411739 4.783506 1.385779 2.777029 5.570946 4.584817 0.000000 5.019052 2.343232 4.814315 4.347912 4.117976 4.979111 3.775863 4.575679 4.568938 2.411185 4.416573 2.775909 1.384493 4.609592 4.727794 2.414838 0.000000 3.667741 7.053170 4.445409 1.342111 2.188389 1.307438 3.265081 3.768074 2.509083 3.877214 4.705771 5.140613 3.696306 4.727648 5.960485 6.035862 4.854152 0.000000 2.689336 6.771073 4.887054 6.191695 7.021589 6.674551 4.749862 3.779701 5.986874 4.746398 2.423734 5.593283 4.454141 1.384124 2.773823 6.118714 5.090007 5.967060 0.000000 4.488677 6.282809 4.237284 6.752114 7.522970 7.859705 4.615415 3.778422 6.099793 4.461041 2.412852 4.738953 4.704207 2.753954 1.384876 5.225148 5.193263 6.988028 2.400804 0.000000 6.141774 1.336903 5.043025 5.144761 4.826256 6.093751 4.247809 5.154745 5.098313 2.758275 5.007965 2.379888 2.380087 5.466753 4.982254 1.381035 1.381519 5.892360 5.878985 5.423423 0.000000 3.978455 6.641461 5.081451 7.004698 7.778164 7.744988 5.196043 4.275908 6.599035 5.029555 2.791894 5.559710 4.919397 2.388451 2.400822 5.960075 5.363186 6.991710 1.385490 1.386236 5.856481 0.000000 5.269736 6.373445 5.619002 2.066453 1.310148 1.350503 4.267213 5.239680 3.450584 4.263923 6.073565 5.255831 3.816134 6.143616 7.144825 5.785739 4.506454 2.074712 7.238091 8.108473 5.440143 8.150884 0.000000 2.854057 7.450787 2.111075 3.482035 4.741894 4.824533 2.203482 1.090704 2.744780 3.496811 2.184302 4.533437 4.104657 2.822035 3.317481 5.781736 5.448361 3.570860 4.154907 4.503070 6.139994 4.838060 5.345889 0.000000 5.513392 6.327723 2.835166 2.046261 2.498246 4.186070 2.148297 3.401491 1.089947 2.834373 4.701170 3.328221 3.754418 5.584786 5.398452 4.483965 4.809563 3.318730 6.858294 6.703049 5.088811 7.340631 3.735699 3.683518 0.000000 4.547286 7.439998 2.579908 2.074656 3.223634 3.963008 2.150862 2.661567 1.092123 3.478077 4.123950 4.353789 4.265454 4.866689 5.085794 5.639758 5.569864 2.757280 6.237842 6.407969 6.126966 6.898475 4.096603 2.420620 1.762758 0.000000 6.147196 4.472888 2.669228 4.523333 4.739825 6.426132 2.703096 3.653991 3.562787 2.145353 4.117897 1.082295 3.381104 5.290400 3.926656 2.134941 3.858154 5.639584 6.123901 4.979303 3.360143 5.986679 5.895436 4.603448 3.259602 4.301010 0.000000 3.123320 4.470915 3.958136 2.899385 3.185626 3.351226 2.714366 3.234914 3.341892 2.150371 3.312804 3.383497 1.083116 3.260188 4.214624 3.859994 2.131943 3.011248 4.125956 4.915279 3.359385 4.878850 3.390656 3.821088 4.009294 4.146885 4.282235 0.000000 4.838337 6.092344 2.484320 5.729672 6.526576 7.326615 3.298539 2.703297 4.729727 3.418308 2.134342 3.455526 4.270822 3.362957 1.081027 4.328998 5.007881 6.294213 3.854839 2.142999 5.013800 3.381656 7.390706 3.567268 5.127670 4.991864 3.308328 4.708983 0.000000 7.424900 2.585400 4.960033 6.004979 5.767019 7.468296 4.648661 5.604388 5.497854 3.396776 5.621133 2.153631 3.858495 6.488269 5.224715 1.081546 3.390093 7.038329 6.961016 5.787883 2.140437 6.639990 6.711949 6.645198 5.169996 6.434932 2.473412 4.941394 4.813377 0.000000 5.206934 2.586748 5.751772 4.894064 4.570430 5.068075 4.650120 5.337108 5.350863 3.395824 5.060308 3.857201 2.151313 4.975544 5.443950 3.390011 1.081369 5.173288 5.293650 5.734823 2.140978 5.665682 4.664304 6.125552 5.665017 6.326439 4.939407 2.467019 5.862821 4.274782 0.000000 3.059881 7.710510 4.373019 2.134438 3.216294 2.133806 3.415600 3.484919 2.846889 4.281833 4.384969 5.600984 4.184500 4.293424 5.725393 6.599158 5.438142 1.079165 5.555900 6.728457 6.506682 6.657738 3.132573 3.019806 3.819385 2.751717 6.027254 3.409651 6.136523 7.611845 5.762128 0.000000 2.819383 7.316161 5.840161 6.709971 7.503040 6.862573 5.573105 4.637048 6.692935 5.549269 3.397525 6.476666 5.050013 2.140326 3.854891 6.922554 5.599739 6.294329 1.081154 3.386054 6.514137 2.150346 7.540218 4.877030 7.616675 6.929040 7.084913 4.559019 4.935883 7.797195 5.608059 5.841438 0.000000 5.570032 6.498992 4.859692 7.622444 8.334341 8.829532 5.376817 4.642508 6.881871 5.118545 3.388676 5.128072 5.447175 3.835335 2.138695 5.471031 5.773302 7.958639 3.381725 1.081393 5.773502 2.144145 8.991058 5.406851 7.376158 7.209724 5.256227 5.796110 2.465363 5.849127 6.340574 7.741320 4.282567 0.000000 4.826116 7.107158 6.137081 8.017670 8.741154 8.644498 6.251003 5.357434 7.659401 5.985641 3.873438 6.433657 5.775589 3.368280 3.383553 6.679328 6.043439 7.962541 2.136880 2.147223 6.484785 1.081551 9.057394 5.900178 8.389541 7.976214 6.881848 5.739326 4.278881 7.289066 6.227339 7.629447 2.472662 2.477488 0.000000 6.151607 6.460565 6.579773 3.105681 2.090070 2.142428 5.211589 6.243455 4.435476 5.006578 7.000100 5.866700 4.423243 7.020666 8.017822 6.190598 4.832466 3.115773 8.029018 8.917782 5.709030 8.924089 1.078671 6.403212 4.577960 5.123898 6.559251 4.070444 8.264376 7.058391 4.830796 4.144291 8.273677 9.771988 9.780310 0.000000 C17H13ClFN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2829424 0.2393615 0.1730292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.243659 0.000000 4.464456 6.391394 0.000000 4.345806 6.360951 3.731765 0.000000 5.386898 5.924516 4.675460 1.358571 0.000000 4.459240 7.013545 5.665605 2.193647 2.264093 0.000000 3.841790 5.612495 1.436350 2.482022 3.377507 4.336197 0.000000 3.046020 6.495030 1.433938 3.465844 4.594285 5.000807 1.482957 0.000000 4.486875 6.434081 2.454137 1.453102 2.449251 3.609251 1.526501 2.591126 0.000000 4.313311 4.115500 2.495415 3.033754 3.412883 4.562328 1.497080 2.582656 2.574263 0.000000 2.740532 6.242357 2.495603 4.590585 5.600482 5.780286 2.596624 1.490178 3.937700 3.017973 0.000000 5.597001 3.621571 2.948249 4.133384 4.263389 5.771104 2.506891 3.540869 3.484194 1.394788 3.846593 0.000000 3.939556 3.620949 3.699245 3.180108 3.355298 4.015973 2.508984 3.319570 3.331787 1.397148 3.420026 2.414023 0.000000 1.766699 6.569202 3.776165 4.975789 5.969844 5.639067 3.535676 2.511870 4.692112 3.799493 1.396712 4.808571 3.691724 0.000000 4.028230 6.122771 2.874966 5.665178 6.550018 7.004342 3.371724 2.514161 4.845085 3.476188 1.396921 3.819106 4.041943 2.394771 0.000000 6.405442 2.359023 4.309640 5.085878 4.930946 6.414669 3.790393 4.769213 4.699883 2.420389 4.806015 1.392768 2.793999 5.573340 4.622034 0.000000 5.011021 2.359572 4.857008 4.339115 4.162788 4.881899 3.790467 4.605343 4.585376 2.420647 4.469478 2.793593 1.391252 4.637327 4.809493 2.430634 0.000000 3.684051 6.983633 4.498435 1.352779 2.213715 1.320015 3.271879 3.811591 2.534769 3.839889 4.741438 5.116646 3.610544 4.757246 5.997929 5.993448 4.761148 0.000000 2.719280 6.792809 4.925595 6.256861 7.149783 6.742506 4.772845 3.799435 6.019055 4.768441 2.436199 5.595424 4.497019 1.389998 2.787966 6.120305 5.128776 5.994468 0.000000 4.533510 6.354154 4.262922 6.819199 7.642056 7.925893 4.646723 3.794554 6.136595 4.507551 2.425348 4.759633 4.785685 2.767252 1.391393 5.256405 5.281192 7.024396 2.414087 0.000000 6.130348 1.355554 5.070334 5.139609 4.860121 6.007523 4.256944 5.172156 5.118362 2.759949 5.039955 2.386597 2.386182 5.474064 5.039195 1.385972 1.386334 5.814963 5.891381 5.481472 0.000000 4.017112 6.687071 5.115484 7.073521 7.906925 7.812186 5.224887 4.295816 6.636082 5.064601 2.805690 5.569659 4.985356 2.398968 2.412223 5.973767 5.430365 7.023369 1.392837 1.393609 5.891987 0.000000 5.376153 6.352357 5.681632 2.091225 1.321981 1.363309 4.309607 5.322745 3.486802 4.278980 6.176628 5.263433 3.817257 6.259301 7.245082 5.778145 4.488264 2.096438 7.360813 8.219495 5.416261 8.271497 0.000000 2.905597 7.481558 2.126120 3.528716 4.816616 4.917325 2.206544 1.089024 2.745787 3.508375 2.188997 4.540748 4.122258 2.846009 3.322226 5.795822 5.470849 3.640581 4.183750 4.518601 6.152597 4.862867 5.438555 0.000000 5.537681 6.383632 2.825344 2.054452 2.507292 4.217105 2.149779 3.402456 1.090296 2.855317 4.717663 3.364906 3.773397 5.606080 5.419471 4.530001 4.841264 3.345195 6.886775 6.731537 5.124860 7.371953 3.759008 3.671350 0.000000 4.545424 7.474965 2.598817 2.088379 3.248150 4.012700 2.153950 2.656416 1.091807 3.489736 4.124109 4.386378 4.259580 4.866213 5.096482 5.675458 5.575562 2.800243 6.243952 6.423313 6.142943 6.911247 4.136578 2.398738 1.772593 0.000000 6.147159 4.504051 2.653895 4.540335 4.770650 6.417699 2.702765 3.643244 3.589144 2.146100 4.104898 1.083489 3.393358 5.271429 3.914696 2.150246 3.876958 5.632113 6.103670 4.964230 3.373639 5.967546 5.906636 4.592372 3.293498 4.337393 0.000000 3.129276 4.498146 3.998188 2.872933 3.234609 3.268103 2.715539 3.264531 3.328484 2.154688 3.380973 3.397198 1.083698 3.318518 4.304362 3.877660 2.143250 2.898865 4.202001 5.018149 3.369854 4.975368 3.397840 3.839946 4.007019 4.114371 4.289015 0.000000 4.872986 6.178294 2.480086 5.771336 6.604889 7.373296 3.315024 2.696154 4.745306 3.463680 2.133149 3.486574 4.343087 3.370106 1.082555 4.378986 5.092204 6.319856 3.870371 2.158256 5.081536 3.399661 7.464629 3.551996 5.131996 4.992346 3.299553 4.784263 0.000000 7.427814 2.586792 4.987760 6.025435 5.802390 7.422742 4.673855 5.626553 5.544185 3.412028 5.641438 2.168935 3.876284 6.486464 5.255138 1.082613 3.401043 7.007106 6.952520 5.806182 2.140521 6.639368 6.702572 6.665765 5.231128 6.489155 2.506565 4.959895 4.862434 0.000000 5.210334 2.588829 5.804916 4.890229 4.623042 4.962118 4.673132 5.379950 5.372064 3.411750 5.130509 3.875763 2.166133 5.024463 5.542340 3.401396 1.082456 5.076496 5.357191 5.844785 2.141556 5.759005 4.649657 6.162483 5.700100 6.334083 4.959132 2.494101 5.959882 4.277243 0.000000 2.998814 7.599478 4.419447 2.140485 3.240669 2.146818 3.398678 3.499491 2.867425 4.211863 4.370300 5.551629 4.051907 4.257298 5.717818 6.526378 5.298505 1.078697 5.514379 6.711991 6.389535 6.626603 3.154154 3.079934 3.847932 2.804513 6.002086 3.239579 6.128496 7.554482 5.613383 0.000000 2.837005 7.319085 5.878729 6.770008 7.630152 6.925760 5.590782 4.655790 6.720619 5.561189 3.409207 6.470789 5.076620 2.144351 3.870212 6.912419 5.619716 6.313356 1.082398 3.402060 6.510520 2.161006 7.663048 4.908237 7.642495 6.930094 7.060370 4.620180 4.952500 7.776274 5.652593 5.786809 0.000000 5.616945 6.587535 4.882541 7.689869 8.450962 8.893339 5.411278 4.659818 6.921167 5.171624 3.403263 5.156110 5.537430 3.850753 2.146906 5.513171 5.874965 7.995738 3.396642 1.083515 5.847403 2.152493 9.098490 5.421628 7.406602 7.229646 5.246317 5.904810 2.487239 5.876983 6.463725 7.728976 4.300958 0.000000 4.863809 7.151918 6.172204 8.087949 8.873767 8.710329 6.281181 5.379451 7.698441 6.021032 3.889342 6.443041 5.842694 3.380425 3.396927 6.691231 6.112607 7.992470 2.144695 2.155674 6.521171 1.083661 9.180740 5.927942 8.423424 7.990849 6.862387 5.838901 4.301147 7.283420 6.324661 7.594594 2.485549 2.487007 0.000000 6.276361 6.453364 6.642570 3.131531 2.100419 2.154116 5.259403 6.332918 4.472503 5.033848 7.117437 5.881566 4.448878 7.156123 8.132789 6.191895 4.839094 3.137385 8.176795 9.048316 5.702237 9.068990 1.079048 6.499962 4.601300 5.162156 6.573679 4.109008 8.349469 7.052081 4.844831 4.166095 8.425602 9.898435 9.930747 0.000000 C17H13ClFN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2834424 0.2329565 0.1712951 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 615 615 615 615 615 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 2055.1071547968 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0431337555 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 2055.2662888768 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0432262692 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 2054.8607238680 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0431851363 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 2055.6121484320 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0432484249 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 2055.1976384788 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0431963476 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 2055.2939928074 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0432082172 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 2055.2319650605 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0432058276 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 2055.2020360186 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0432048562 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 1.03D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 7.26D-07 NBFU= 590 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 615 615 615 615 615 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1454.94499367683 -1454.58945428049 0.355539396337 -1455.40573617854 -0.816281898047 -1455.41345055000 -0.007714371460 -1455.42663787230 -0.013187322296 -1455.42750516090 -0.000867288601 -1455.42761862125 -0.000113460349 -1455.42762977082 -0.000011149575 -1455.42763003978 -0.000000268956 -1455.42763017441 -0.000000134630 -1455.42763018063 -0.000000006225 -1455.42763018168 -0.000000001042 -1455.42763018173 -0.000000000052 -1455.42763018170 0.000000000029 -1455.42763018187 -0.000000000168 -1455.42763018180 0.000000000068 -1455.42763018 16 1.451033344237e+03 -7.552858634759e+03 2.577408760517e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1.16311294e+00 -1.56426310e-01 6.77033644e-01 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 17 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013063846 0.001144500 0.005801109 -0.009202606 0.007165261 0.007545106 -0.008282815 0.000653432 -0.021313213 -0.000990538 -0.007791036 -0.008570539 -0.008025125 0.016915431 -0.004721815 0.008376127 -0.002038613 0.012622144 0.003712791 0.008170568 0.006877001 0.005581416 -0.010824064 0.006619753 0.000547174 -0.000808684 -0.008321860 0.000554488 0.000445248 -0.000024382 0.001391959 -0.000570535 -0.002640868 -0.000356249 0.000376655 -0.005413619 0.003851173 -0.003247146 0.002885778 -0.004499980 -0.000961992 -0.000888478 -0.002940666 0.001730183 -0.004449340 -0.003965527 0.002543371 -0.002926661 0.000862924 -0.000047200 0.005630872 0.003486506 -0.016431770 -0.003242308 0.000149259 -0.002781752 0.004571826 -0.004917818 -0.000292562 -0.001918631 0.005388731 -0.004234731 -0.004196843 -0.003577572 -0.002650214 0.002993292 0.003333712 0.012662126 0.012344166 -0.000462067 0.000615196 0.000182371 -0.000975733 0.000615137 0.000151646 -0.000491804 -0.001122142 0.000227219 0.000693562 -0.000965727 -0.001114275 0.001114255 -0.000243482 -0.000426719 0.001057804 0.001162385 -0.001015923 -0.001076111 0.000845422 0.000690876 -0.000902212 0.000725483 0.000982753 -0.000769278 0.000033163 -0.000335203 0.000786986 -0.000244950 0.000826067 -0.001500699 -0.000129517 -0.000533312 -0.001062813 -0.000821593 0.000845045 0.000046900 0.000404145 0.000256964 0.021313213 0.005299333 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1455.43110422647 -1455.43110481009 -0.000000583618 -1455.43110480585 0.000000004239 -1455.43110481769 -0.000000011838 -1455.43110481842 -0.000000000728 -1455.43110481849 -0.000000000071 -1455.43110481848 0.000000000012 -1455.43110481859 -0.000000000111 -1455.43110481843 0.000000000156 -1455.43110482 9 1.450383746815e+03 -7.524700946404e+03 2.563727263608e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT105511.700S Thu Jul 8 02:38:27 2021 1.24542224e+00 -1.68863936e-01 6.48380459e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1455.4311048 7.638E-9 6.481E-6 -0.6785147,-0.6589073,1.337422,2.5987117,-3.0417059,-3.9993827 C01 [X(C17H13Cl1F1N3O1)] -0.607632 -1.0768976 -0.6863408 -0.000004349 0.000000614 -0.000001813 -0.000001614 0.000002577 0.000001620 -0.000005431 0.000001554 -0.000010345 -0.000011390 0.000001666 0.000013239 0.000014302 -0.000003776 -0.000006118 -0.000000262 0.000003086 -0.000019537 0.000006583 -0.000017513 -0.000005867 0.000010975 0.000019352 0.000005161 0.000004321 -0.000004080 -0.000021532 -0.000006732 0.000006512 0.000003007 -0.000006344 -0.000007995 0.000012984 0.000000779 0.000002509 0.000000790 0.000003241 -0.000000252 -0.000001360 0.000000697 -0.000001581 -0.000003027 -0.000004067 -0.000000569 0.000001703 0.000001623 -0.000001782 -0.000000852 -0.000002602 0.000002979 -0.000003222 0.000007588 0.000012011 0.000019232 -0.000005946 0.000001905 -0.000006006 -0.000002083 -0.000001989 0.000005378 0.000010027 -0.000006394 -0.000003571 0.000002894 0.000006152 -0.000008017 -0.000005798 -0.000013611 0.000010557 -0.000000709 -0.000002940 0.000001820 -0.000004908 0.000000920 0.000009829 -0.000002328 -0.000000429 0.000003781 0.000002705 -0.000001523 0.000001950 0.000000245 0.000000053 -0.000002508 0.000003359 0.000000585 0.000001335 0.000000453 0.000001509 0.000003868 -0.000003138 0.000001397 -0.000000426 -0.000005563 -0.000001353 -0.000003464 -0.000000059 0.000000425 0.000000336 0.000001569 0.000000825 0.000000996 0.000001281 0.000000139 0.000000918 0.000000681 -0.000000984 -0.000000839 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization epoxiconazole_RR CONF5 gas EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization epoxiconazole_RR CONF5 gas Redundant internal coordinates found in file. (old form). 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 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RR/gas/CONF5/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7667 1.3556 1.4364 1.4339 1.3586 1.4531 1.3528 1.322 1.32 1.3633 1.483 1.5265 1.4971 1.4902 1.089 1.0903 1.0918 1.3948 1.3971 1.3967 1.3969 1.3928 1.0835 1.3913 1.0837 1.39 1.3914 1.0826 1.386 1.0826 1.3863 1.0825 1.0787 1.3928 1.0824 1.3936 1.0835 1.0837 1.079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 121.1371 109.4642 129.1765 102.5395 102.7447 111.8136 116.5566 118.8497 120.1431 116.7242 117.1661 114.1592 121.7033 117.3456 115.2617 112.7941 106.8886 109.4733 109.3442 109.5835 108.6489 120.154 120.1597 119.6835 120.9054 121.0757 118.0128 120.5195 119.457 120.0166 120.48 120.0474 119.4713 119.6109 118.4687 121.9055 120.8768 118.1525 120.9691 118.3814 121.874 119.7444 118.4278 121.7481 119.8235 110.3103 122.9664 126.7223 119.0971 119.781 121.1202 120.028 119.8166 120.1552 118.7364 118.7558 122.5068 120.0784 119.4762 120.4448 114.9392 121.7148 123.3455 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 35 175.5045 0.4471 -99.2994 20.9049 138.409 74.6854 -165.1102 -47.6062 -0.4666 179.1899 -175.0077 4.6488 -0.2996 179.4354 0.2614 -179.379 0.0324 -179.6977 155.8956 3.7493 -0.1109 -152.2572 -166.3669 74.8492 -44.1373 -100.9704 140.2457 21.2593 55.8447 -62.9392 178.0743 -36.9075 143.7103 -104.6219 75.9959 98.8788 -80.5034 -169.1625 9.9187 -100.509 78.5722 52.1756 -128.7432 -179.1313 1.8168 0.2538 -178.7981 179.039 -1.3819 -0.3461 179.233 0.9493 179.5209 -178.1593 0.4123 -179.5122 0.0223 -0.4052 179.1293 0.015 -179.8385 179.0616 -0.7919 0.1655 179.894 -179.416 0.3125 178.4423 -1.0799 -0.1451 -179.6673 0.1369 179.9624 -179.3844 0.4411 -179.8563 -0.2018 0.0004 179.6549 179.7664 0.112 0.0325 -179.6219 -0.1373 -179.8594 179.3783 -0.3438 0.1411 179.8606 -179.6838 0.0356 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00218 0.00291 0.00418 0.00526 0.00768 0.01465 0.01505 0.01714 0.01732 0.01751 0.01757 0.01998 0.02063 0.02202 0.02271 0.02345 0.02490 0.02516 0.02567 0.02672 0.02717 0.02799 0.02943 0.03024 0.03247 0.03345 0.03679 0.04264 0.04699 0.05483 0.05774 0.07230 0.08213 0.09372 0.10409 0.10765 0.10859 0.10908 0.11045 0.11608 0.11617 0.11845 0.11925 0.12205 0.12328 0.12532 0.13066 0.14097 0.15443 0.16956 0.17383 0.18244 0.18582 0.18910 0.19330 0.19384 0.20130 0.21620 0.21901 0.22987 0.23408 0.23923 0.24542 0.25366 0.25762 0.27922 0.28992 0.29579 0.30773 0.32119 0.32833 0.33626 0.33835 0.34565 0.35134 0.35329 0.35694 0.35774 0.35830 0.35913 0.36094 0.36117 0.36226 0.36699 0.36895 0.37172 0.37264 0.38310 0.41193 0.41287 0.41967 0.43830 0.44012 0.45891 0.46484 0.46976 0.47057 0.48301 0.50769 0.51019 0.51510 0.60121 Angle between quadratic step and forces= 74.48 degrees. 1 2 0.00040980 0.00000009 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.33858 2.56163 2.71431 2.70975 2.56733 2.74596 2.55638 2.49818 2.49447 2.57628 2.80238 2.88467 2.82907 2.81603 2.05796 2.06036 2.06322 2.63577 2.64023 2.63940 2.63980 2.63195 2.04750 2.62909 2.04789 2.62672 2.62935 2.04573 2.61911 2.04584 2.61979 2.04554 2.03844 2.63208 2.04544 2.63354 2.04755 2.04782 2.03911 2.11424 1.91051 2.25456 1.78965 1.79323 1.95152 2.03430 2.07432 2.09689 2.03722 2.04493 1.99245 2.12412 2.04807 2.01170 1.96863 1.86556 1.91067 1.90842 1.91259 1.89628 2.09708 2.09718 2.08887 2.11020 2.11317 2.05971 2.10346 2.08492 2.09469 2.10277 2.09522 2.08517 2.08760 2.06767 2.12765 2.10970 2.06215 2.11131 2.06614 2.12710 2.08993 2.06696 2.12491 2.09131 1.92528 2.14617 2.21172 2.07864 2.09057 2.11395 2.09488 2.09119 2.09710 2.07234 2.07268 2.13815 2.09576 2.08525 2.10216 2.00607 2.12432 2.15278 3.06313 0.00780 -1.73310 0.36486 2.41569 1.30351 -2.88172 -0.83088 -0.00814 3.12745 -3.05446 0.08114 -0.00523 3.13174 0.00456 -3.13075 0.00057 -3.13632 2.72089 0.06544 -0.00193 -2.65739 -2.90365 1.30636 -0.77034 -1.76227 2.44775 0.37104 0.97467 -1.09850 3.10798 -0.64416 2.50822 -1.82600 1.32638 1.72576 -1.40505 -2.95244 0.17311 -1.75421 1.37134 0.91064 -2.24699 -3.12643 0.03171 0.00443 -3.12061 3.12482 -0.02412 -0.00604 3.12821 0.01657 3.13323 -3.10947 0.00720 -3.13308 0.00039 -0.00707 3.12640 0.00026 -3.13877 3.12521 -0.01382 0.00289 3.13974 -3.13140 0.00545 3.11441 -0.01885 -0.00253 -3.13579 0.00239 3.14094 -3.13085 0.00770 -3.13908 -0.00352 0.00001 3.13557 3.13752 0.00196 0.00057 -3.13499 -0.00240 -3.13914 3.13074 -0.00600 0.00246 3.13916 -3.13607 0.00062 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 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 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00005 -0.00002 0.00005 0.00000 0.00001 -0.00003 -0.00003 -0.00005 -0.00002 0.00002 0.00005 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00007 0.00001 0.00006 0.00000 -0.00009 -0.00002 -0.00000 0.00003 0.00004 -0.00003 -0.00007 -0.00008 0.00005 -0.00003 0.00003 0.00011 -0.00000 -0.00002 0.00002 0.00002 -0.00002 -0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00000 -0.00005 0.00005 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00000 -0.00001 0.00001 0.00022 -0.00010 -0.00081 -0.00095 -0.00084 -0.00043 -0.00056 -0.00045 0.00006 -0.00002 -0.00029 -0.00037 0.00011 0.00003 0.00001 0.00009 -0.00008 0.00001 -0.00003 -0.00009 0.00007 0.00001 0.00036 0.00053 0.00040 0.00044 0.00061 0.00048 0.00037 0.00054 0.00041 -0.00007 -0.00004 -0.00012 -0.00009 -0.00006 -0.00003 -0.00051 -0.00047 -0.00051 -0.00047 -0.00043 -0.00039 0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00003 0.00002 -0.00000 0.00007 0.00005 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00005 -0.00003 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00005 -0.00002 0.00005 0.00000 0.00001 -0.00003 -0.00003 -0.00005 -0.00002 0.00002 0.00005 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00007 0.00001 0.00006 0.00000 -0.00009 -0.00002 -0.00000 0.00003 0.00004 -0.00003 -0.00007 -0.00008 0.00005 -0.00003 0.00003 0.00011 -0.00000 -0.00002 0.00002 0.00002 -0.00002 -0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00000 -0.00005 0.00005 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00000 -0.00001 0.00001 0.00022 -0.00010 -0.00081 -0.00095 -0.00084 -0.00043 -0.00056 -0.00045 0.00006 -0.00002 -0.00029 -0.00037 0.00011 0.00003 0.00001 0.00009 -0.00008 0.00001 -0.00003 -0.00009 0.00007 0.00001 0.00036 0.00053 0.00040 0.00044 0.00061 0.00048 0.00037 0.00054 0.00041 -0.00007 -0.00004 -0.00012 -0.00009 -0.00006 -0.00003 -0.00051 -0.00047 -0.00051 -0.00047 -0.00043 -0.00039 0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00003 0.00002 -0.00000 0.00007 0.00005 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00005 -0.00003 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00000 0.00001 3.33856 2.56164 2.71430 2.70980 2.56731 2.74601 2.55638 2.49819 2.49444 2.57625 2.80233 2.88465 2.82909 2.81607 2.05796 2.06035 2.06320 2.63576 2.64022 2.63938 2.63980 2.63194 2.04749 2.62909 2.04789 2.62671 2.62935 2.04572 2.61910 2.04584 2.61977 2.04554 2.03844 2.63206 2.04544 2.63352 2.04754 2.04782 2.03910 2.11426 1.91050 2.25458 1.78965 1.79324 1.95158 2.03431 2.07438 2.09690 2.03713 2.04491 1.99245 2.12415 2.04810 2.01166 1.96856 1.86548 1.91072 1.90839 1.91262 1.89639 2.09708 2.09716 2.08889 2.11022 2.11315 2.05971 2.10345 2.08490 2.09472 2.10276 2.09521 2.08519 2.08763 2.06766 2.12764 2.10971 2.06212 2.11133 2.06613 2.12715 2.08990 2.06695 2.12494 2.09129 1.92528 2.14611 2.21177 2.07865 2.09056 2.11395 2.09487 2.09120 2.09711 2.07233 2.07267 2.13817 2.09577 2.08523 2.10218 2.00606 2.12432 2.15280 3.06335 0.00770 -1.73392 0.36391 2.41486 1.30308 -2.88228 -0.83134 -0.00809 3.12744 -3.05475 0.08077 -0.00512 3.13177 0.00457 -3.13067 0.00049 -3.13631 2.72086 0.06535 -0.00187 -2.65738 -2.90329 1.30689 -0.76994 -1.76182 2.44836 0.37152 0.97504 -1.09796 3.10839 -0.64423 2.50818 -1.82612 1.32629 1.72570 -1.40508 -2.95295 0.17265 -1.75472 1.37088 0.91020 -2.24739 -3.12642 0.03174 0.00441 -3.12061 3.12481 -0.02415 -0.00602 3.12820 0.01664 3.13328 -3.10943 0.00720 -3.13312 0.00038 -0.00707 3.12643 0.00028 -3.13876 3.12521 -0.01384 0.00288 3.13971 -3.13139 0.00544 3.11438 -0.01888 -0.00254 -3.13579 0.00237 3.14094 -3.13090 0.00767 -3.13909 -0.00353 0.00001 3.13557 3.13751 0.00196 0.00059 -3.13497 -0.00240 -3.13915 3.13073 -0.00602 0.00248 3.13919 -3.13607 0.00063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001872 0.000410 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.622558e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 2055.2020360186 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0432048562 0.000000 7.243659 0.000000 4.464456 6.391394 0.000000 4.345806 6.360951 3.731765 0.000000 5.386898 5.924516 4.675460 1.358571 0.000000 4.459240 7.013545 5.665605 2.193647 2.264093 0.000000 3.841790 5.612495 1.436350 2.482022 3.377507 4.336197 0.000000 3.046020 6.495030 1.433938 3.465844 4.594285 5.000807 1.482957 0.000000 4.486875 6.434081 2.454137 1.453102 2.449251 3.609251 1.526501 2.591126 0.000000 4.313311 4.115500 2.495415 3.033754 3.412883 4.562328 1.497080 2.582656 2.574263 0.000000 2.740532 6.242357 2.495603 4.590585 5.600482 5.780286 2.596624 1.490178 3.937700 3.017973 0.000000 5.597001 3.621571 2.948249 4.133384 4.263389 5.771104 2.506891 3.540869 3.484194 1.394788 3.846593 0.000000 3.939556 3.620949 3.699245 3.180108 3.355298 4.015973 2.508984 3.319570 3.331787 1.397148 3.420026 2.414023 0.000000 1.766699 6.569202 3.776165 4.975789 5.969844 5.639067 3.535676 2.511870 4.692112 3.799493 1.396712 4.808571 3.691724 0.000000 4.028230 6.122771 2.874966 5.665178 6.550018 7.004342 3.371724 2.514161 4.845085 3.476188 1.396921 3.819106 4.041943 2.394771 0.000000 6.405442 2.359023 4.309640 5.085878 4.930946 6.414669 3.790393 4.769213 4.699883 2.420389 4.806015 1.392768 2.793999 5.573340 4.622034 0.000000 5.011021 2.359572 4.857008 4.339115 4.162788 4.881899 3.790467 4.605343 4.585376 2.420647 4.469478 2.793593 1.391252 4.637327 4.809493 2.430634 0.000000 3.684051 6.983633 4.498435 1.352779 2.213715 1.320015 3.271879 3.811591 2.534769 3.839889 4.741438 5.116646 3.610544 4.757246 5.997929 5.993448 4.761148 0.000000 2.719280 6.792809 4.925595 6.256861 7.149783 6.742506 4.772845 3.799435 6.019055 4.768441 2.436199 5.595424 4.497019 1.389998 2.787966 6.120305 5.128776 5.994468 0.000000 4.533510 6.354154 4.262922 6.819199 7.642056 7.925893 4.646723 3.794554 6.136595 4.507551 2.425348 4.759633 4.785685 2.767252 1.391393 5.256405 5.281192 7.024396 2.414087 0.000000 6.130348 1.355554 5.070334 5.139609 4.860121 6.007523 4.256944 5.172156 5.118362 2.759949 5.039955 2.386597 2.386182 5.474064 5.039195 1.385972 1.386334 5.814963 5.891381 5.481472 0.000000 4.017112 6.687071 5.115484 7.073521 7.906925 7.812186 5.224887 4.295816 6.636082 5.064601 2.805690 5.569659 4.985356 2.398968 2.412223 5.973767 5.430365 7.023369 1.392837 1.393609 5.891987 0.000000 5.376153 6.352357 5.681632 2.091225 1.321981 1.363309 4.309607 5.322745 3.486802 4.278980 6.176628 5.263433 3.817257 6.259301 7.245082 5.778145 4.488264 2.096438 7.360813 8.219495 5.416261 8.271497 0.000000 2.905597 7.481558 2.126120 3.528716 4.816616 4.917325 2.206544 1.089024 2.745787 3.508375 2.188997 4.540748 4.122258 2.846009 3.322226 5.795822 5.470849 3.640581 4.183750 4.518601 6.152597 4.862867 5.438555 0.000000 5.537681 6.383632 2.825344 2.054452 2.507292 4.217105 2.149779 3.402456 1.090296 2.855317 4.717663 3.364906 3.773397 5.606080 5.419471 4.530001 4.841264 3.345195 6.886775 6.731537 5.124860 7.371953 3.759008 3.671350 0.000000 4.545424 7.474965 2.598817 2.088379 3.248150 4.012700 2.153950 2.656416 1.091807 3.489736 4.124109 4.386378 4.259580 4.866213 5.096482 5.675458 5.575562 2.800243 6.243952 6.423313 6.142943 6.911247 4.136578 2.398738 1.772593 0.000000 6.147159 4.504051 2.653895 4.540335 4.770650 6.417699 2.702765 3.643244 3.589144 2.146100 4.104898 1.083489 3.393358 5.271429 3.914696 2.150246 3.876958 5.632113 6.103670 4.964230 3.373639 5.967546 5.906636 4.592372 3.293498 4.337393 0.000000 3.129276 4.498146 3.998188 2.872933 3.234609 3.268103 2.715539 3.264531 3.328484 2.154688 3.380973 3.397198 1.083698 3.318518 4.304362 3.877660 2.143250 2.898865 4.202001 5.018149 3.369854 4.975368 3.397840 3.839946 4.007019 4.114371 4.289015 0.000000 4.872986 6.178294 2.480086 5.771336 6.604889 7.373296 3.315024 2.696154 4.745306 3.463680 2.133149 3.486574 4.343087 3.370106 1.082555 4.378986 5.092204 6.319856 3.870371 2.158256 5.081536 3.399661 7.464629 3.551996 5.131996 4.992346 3.299553 4.784263 0.000000 7.427814 2.586792 4.987760 6.025435 5.802390 7.422742 4.673855 5.626553 5.544185 3.412028 5.641438 2.168935 3.876284 6.486464 5.255138 1.082613 3.401043 7.007106 6.952520 5.806182 2.140521 6.639368 6.702572 6.665765 5.231128 6.489155 2.506565 4.959895 4.862434 0.000000 5.210334 2.588829 5.804916 4.890229 4.623042 4.962118 4.673132 5.379950 5.372064 3.411750 5.130509 3.875763 2.166133 5.024463 5.542340 3.401396 1.082456 5.076496 5.357191 5.844785 2.141556 5.759005 4.649657 6.162483 5.700100 6.334083 4.959132 2.494101 5.959882 4.277243 0.000000 2.998814 7.599478 4.419447 2.140485 3.240669 2.146818 3.398678 3.499491 2.867425 4.211863 4.370300 5.551629 4.051907 4.257298 5.717818 6.526378 5.298505 1.078697 5.514379 6.711991 6.389535 6.626603 3.154154 3.079934 3.847932 2.804513 6.002086 3.239579 6.128496 7.554482 5.613383 0.000000 2.837005 7.319085 5.878729 6.770008 7.630152 6.925760 5.590782 4.655790 6.720619 5.561189 3.409207 6.470789 5.076620 2.144351 3.870212 6.912419 5.619716 6.313356 1.082398 3.402060 6.510520 2.161006 7.663048 4.908237 7.642495 6.930094 7.060370 4.620180 4.952500 7.776274 5.652593 5.786809 0.000000 5.616945 6.587535 4.882541 7.689869 8.450962 8.893339 5.411278 4.659818 6.921167 5.171624 3.403263 5.156110 5.537430 3.850753 2.146906 5.513171 5.874965 7.995738 3.396642 1.083515 5.847403 2.152493 9.098490 5.421628 7.406602 7.229646 5.246317 5.904810 2.487239 5.876983 6.463725 7.728976 4.300958 0.000000 4.863809 7.151918 6.172204 8.087949 8.873767 8.710329 6.281181 5.379451 7.698441 6.021032 3.889342 6.443041 5.842694 3.380425 3.396927 6.691231 6.112607 7.992470 2.144695 2.155674 6.521171 1.083661 9.180740 5.927942 8.423424 7.990849 6.862387 5.838901 4.301147 7.283420 6.324661 7.594594 2.485549 2.487007 0.000000 6.276361 6.453364 6.642570 3.131531 2.100419 2.154116 5.259403 6.332918 4.472503 5.033848 7.117437 5.881566 4.448878 7.156123 8.132789 6.191895 4.839094 3.137385 8.176795 9.048316 5.702237 9.068990 1.079048 6.499962 4.601300 5.162156 6.573679 4.109008 8.349469 7.052081 4.844831 4.166095 8.425602 9.898435 9.930747 0.000000 C17H13ClFN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2834424 0.2329565 0.1712951 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 1.03D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 7.26D-07 NBFU= 590 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 615 615 615 615 615 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.43110481871 -1455.43110481854 0.000000000176 -1455.43110482 2 1.450383747165e+03 -7.524700946847e+03 2.563727263701e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11114 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.67% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.29D-14 1.00D-09 XBig12= 2.54D+02 4.87D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.29D-14 1.00D-09 XBig12= 7.80D+01 1.54D+00. 108 vectors produced by pass 2 Test12= 4.29D-14 1.00D-09 XBig12= 7.64D-01 6.21D-02. 108 vectors produced by pass 3 Test12= 4.29D-14 1.00D-09 XBig12= 3.92D-03 4.89D-03. 108 vectors produced by pass 4 Test12= 4.29D-14 1.00D-09 XBig12= 1.14D-05 2.24D-04. 107 vectors produced by pass 5 Test12= 4.29D-14 1.00D-09 XBig12= 2.15D-08 8.39D-06. 52 vectors produced by pass 6 Test12= 4.29D-14 1.00D-09 XBig12= 3.14D-11 4.00D-07. 3 vectors produced by pass 7 Test12= 4.29D-14 1.00D-09 XBig12= 4.17D-14 2.52D-08. 1 vectors produced by pass 8 Test12= 4.29D-14 1.00D-09 XBig12= 8.01D-17 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 703 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.157 11.513 221.857 3.736 13.925 206.139 312.967 21.573 361.364 8.329 35.968 378.177 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT118875.900S Thu Jul 8 05:02:23 2021 1.24542213e+00 -1.68863967e-01 6.48380313e-01 2.24156854e+02 1.15133478e+01 2.21857213e+02 3.73627833e+00 1.39250869e+01 2.06139179e+02 -2.4972 -0.5455 -0.0011 0.0008 0.0008 4.3670 20.1328 28.2103 33.7141 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 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|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|A|A|A|A|A|A|A|A|A|A|A|A 20.1295 28.2064 33.7133 42.2859 54.4408 79.8270 94.6091 97.6644 143.4702 168.0153 198.4751 210.4088 244.9136 258.8803 333.1243 340.5354 372.9748 402.3543 414.7422 424.0388 426.9760 450.6104 459.8067 496.0238 530.6526 560.2874 582.9938 634.6444 646.7096 651.8494 671.5170 691.8075 707.4045 738.6041 743.4031 764.2441 771.1234 830.6305 832.0440 841.6761 854.8584 861.7700 881.8759 886.2611 899.6697 919.3465 964.3803 969.1875 972.8984 983.3039 1002.4833 1004.0088 1030.7880 1038.8229 1050.6099 1063.0580 1072.1237 1104.7882 1125.7499 1151.5523 1160.2897 1178.2556 1182.2261 1194.1769 1225.6373 1234.3982 1242.3671 1266.3159 1302.6400 1305.3545 1319.0649 1323.0043 1325.8978 1328.8695 1365.7572 1377.3968 1390.3315 1436.8315 1441.6507 1451.6232 1470.4387 1483.1014 1507.9416 1539.7810 1543.3897 1609.6719 1633.9718 1637.2912 1649.2541 3066.3797 3100.0662 3124.6382 3172.4959 3180.2557 3182.5453 3186.5936 3199.6267 3201.7833 3203.2702 3203.3820 3248.2598 3253.4996 8.6526 7.6657 7.2066 5.3345 4.8551 6.5787 7.4548 5.3774 5.5270 6.5938 5.5102 6.9372 9.1217 6.5469 6.8484 5.4910 3.0093 6.9445 4.3450 3.4281 6.2009 4.0317 5.5005 4.6410 3.6438 4.7634 3.3873 5.7547 5.8440 5.2926 4.3286 3.5697 5.7564 4.4979 4.0569 1.5930 2.7453 2.0423 2.0193 2.6317 1.4430 1.9358 3.5399 1.5576 1.4007 4.9244 1.3909 1.3787 5.5038 1.3470 2.6973 1.5453 2.7871 3.7493 5.4858 2.7441 2.2810 1.7104 1.3089 1.6881 2.0289 1.5995 1.3123 1.1211 1.6142 2.2895 3.1290 2.3614 1.7665 2.5172 4.8549 1.3066 3.1422 8.2271 2.3288 1.5047 2.7765 3.0853 3.2366 2.9147 2.1360 1.2419 2.6149 3.9671 2.7519 5.7242 7.2794 6.2492 5.8583 1.0607 1.0874 1.1055 1.0867 1.0898 1.0890 1.0912 1.0932 1.0948 1.0949 1.0962 1.0961 1.1007 0.0021 0.0036 0.0048 0.0056 0.0085 0.0247 0.0393 0.0302 0.0670 0.1097 0.1279 0.1810 0.3224 0.2585 0.4478 0.3752 0.2467 0.6624 0.4403 0.3632 0.6661 0.4823 0.6852 0.6728 0.6045 0.8810 0.6783 1.3656 1.4400 1.3250 1.1500 1.0066 1.6972 1.4457 1.3210 0.5482 0.9618 0.8302 0.8237 1.0984 0.6213 0.8470 1.6220 0.7208 0.6680 2.4523 0.7621 0.7630 3.0694 0.7673 1.5971 0.9178 1.7448 2.3839 3.5676 1.8271 1.5448 1.2300 0.9774 1.3189 1.6093 1.3083 1.0807 0.9420 1.4287 2.0554 2.8455 2.2310 1.7661 2.5271 4.9769 1.3475 3.2546 8.5598 2.5593 1.6820 3.1622 3.7529 3.9634 3.6187 2.7211 1.6095 3.5032 5.5417 3.8623 8.7385 11.4508 9.8702 9.3886 5.8764 6.1571 6.3591 6.4444 6.4940 6.4990 6.5286 6.5938 6.6128 6.6194 6.6278 6.8138 6.8648 0.1377 0.8786 0.0392 0.4237 0.8360 0.5357 2.3982 1.5845 0.2585 0.2909 0.1082 1.3684 1.6078 0.6630 0.5221 0.4509 2.3619 1.4709 3.4896 2.7285 7.4928 8.6409 0.9646 0.6227 9.9392 14.4813 30.7694 1.2482 7.2616 7.2605 9.3689 27.2063 13.3322 1.7254 8.0037 78.1348 10.9835 13.3556 10.6002 25.0618 14.0579 47.4772 15.3191 2.3743 5.7814 16.2043 0.3915 1.1881 5.7522 0.4415 2.8889 0.6042 6.4833 39.8115 29.8190 2.6572 5.8334 3.1123 4.5157 2.0669 30.4718 8.0407 27.7073 0.6465 19.5777 1.8522 114.0172 24.9429 0.4173 25.4656 8.0184 3.1496 9.8524 1.0790 17.6604 7.5489 19.0921 1.3266 22.6230 19.8958 18.2552 12.0876 20.4657 55.1712 90.3979 5.2086 4.7369 2.8721 40.9368 15.2821 12.5094 3.1274 1.7786 2.0873 1.1968 7.9926 1.7230 2.1449 1.2813 4.7747 1.9374 1.2077 -0.17 0.23 -0.10 0.15 -0.00 -0.05 -0.03 0.02 0.02 0.01 -0.07 0.02 0.02 -0.09 -0.09 0.04 -0.26 0.09 -0.02 0.02 0.01 -0.03 0.02 0.02 -0.03 0.03 0.02 -0.00 0.02 0.00 -0.02 0.02 0.03 0.14 0.02 -0.03 -0.09 0.01 0.01 -0.08 0.10 -0.02 0.04 -0.08 0.10 0.19 0.01 -0.04 -0.04 0.00 -0.00 0.01 -0.17 0.12 -0.07 0.10 -0.01 0.05 -0.08 0.11 0.10 0.01 -0.03 -0.00 0.01 0.05 0.04 -0.21 -0.04 -0.03 0.02 0.02 -0.05 0.06 -0.04 -0.02 0.07 0.08 0.21 0.03 -0.04 -0.19 0.01 0.03 0.09 -0.14 0.14 0.29 0.02 -0.06 -0.11 -0.01 0.00 -0.00 -0.18 0.22 -0.12 0.17 -0.06 0.11 -0.16 0.16 0.00 0.00 0.06 0.06 -0.26 -0.11 -0.03 0.17 -0.09 -0.18 -0.11 -0.11 0.03 -0.01 0.00 -0.00 0.03 0.03 -0.00 0.07 0.11 -0.10 0.15 0.01 0.04 -0.04 -0.01 0.05 -0.02 0.02 0.05 -0.04 0.01 0.02 -0.05 -0.03 0.07 -0.02 0.04 -0.08 -0.04 -0.05 0.06 -0.09 -0.04 0.05 0.05 0.00 0.13 -0.11 0.12 -0.14 -0.05 -0.08 -0.00 -0.11 -0.06 -0.06 0.08 -0.03 0.08 0.03 0.04 0.16 -0.13 0.16 -0.11 -0.09 -0.08 0.14 -0.06 0.12 -0.06 0.14 0.10 0.06 -0.02 0.02 0.09 -0.06 0.06 0.06 -0.07 -0.05 -0.11 -0.00 -0.05 0.13 -0.11 -0.02 0.14 -0.17 0.15 -0.22 -0.04 -0.10 0.02 -0.14 -0.06 -0.07 0.06 -0.11 0.06 0.09 0.01 0.21 -0.21 0.23 0.16 -0.08 0.15 -0.07 0.19 0.16 0.07 0.02 -0.01 0.25 -0.11 -0.08 -0.03 -0.06 0.02 -0.05 -0.03 0.02 -0.09 -0.03 0.13 -0.13 0.11 -0.01 -0.02 -0.08 0.01 0.01 -0.04 0.02 -0.01 -0.10 0.00 -0.02 -0.08 -0.00 -0.01 0.03 0.02 0.06 -0.08 -0.03 -0.02 -0.10 -0.00 0.00 0.08 0.00 -0.07 0.08 0.03 0.14 -0.09 -0.05 0.06 -0.11 -0.03 -0.08 0.05 -0.07 -0.04 0.18 -0.01 -0.11 0.18 0.02 0.15 -0.10 -0.05 -0.10 0.23 -0.01 -0.14 0.06 0.11 0.05 -0.05 0.00 0.01 -0.14 0.06 0.01 -0.13 -0.06 0.06 -0.07 -0.03 -0.07 -0.10 0.01 -0.08 0.04 0.04 0.21 -0.08 -0.07 0.07 -0.12 -0.03 -0.05 0.07 -0.17 -0.03 0.22 -0.03 -0.16 0.22 0.02 -0.14 0.32 -0.02 -0.17 0.08 0.19 -0.11 0.03 0.02 0.03 -0.08 -0.03 0.02 -0.02 0.06 0.04 0.00 0.02 0.15 0.09 -0.08 0.11 0.03 -0.02 0.01 -0.02 0.06 0.01 -0.02 0.05 0.01 -0.02 0.04 0.01 -0.03 0.05 -0.02 -0.01 0.02 -0.15 -0.02 0.04 0.17 -0.06 0.03 -0.08 0.03 -0.01 -0.01 -0.01 -0.01 -0.15 -0.03 0.02 0.18 -0.08 0.00 0.02 -0.03 0.05 -0.14 0.07 -0.07 -0.06 0.03 -0.07 0.02 -0.06 -0.00 -0.13 0.07 -0.10 0.19 0.10 -0.10 0.01 -0.02 0.06 -0.00 -0.02 0.04 -0.01 -0.02 0.03 -0.27 0.01 0.06 0.29 -0.08 0.04 0.04 -0.03 0.01 -0.27 -0.02 0.01 0.31 -0.10 -0.01 -0.06 -0.10 0.13 -0.19 0.10 -0.09 -0.05 0.04 -0.09 -0.17 0.11 -0.15 0.27 0.16 -0.17 0.01 0.01 -0.05 0.12 0.06 0.02 0.00 0.01 -0.03 -0.01 -0.00 0.00 -0.11 -0.09 0.06 -0.09 -0.11 0.08 -0.01 0.03 -0.02 -0.02 0.02 -0.04 -0.01 0.03 -0.01 -0.01 0.03 -0.01 -0.01 0.01 -0.03 -0.20 0.03 0.03 0.19 0.04 -0.03 0.02 -0.00 -0.02 -0.00 0.00 -0.02 -0.17 0.04 0.04 0.24 0.05 -0.03 -0.01 -0.01 0.02 0.04 -0.03 0.00 0.02 -0.02 0.00 0.06 0.05 0.01 0.04 -0.04 0.01 -0.15 -0.15 0.10 -0.02 0.02 -0.05 -0.01 0.05 -0.03 -0.00 0.05 0.02 -0.37 0.02 0.05 0.33 0.05 -0.05 -0.02 0.02 -0.03 -0.31 0.03 0.06 0.41 0.06 -0.05 0.05 0.04 -0.01 0.06 -0.04 0.01 0.02 -0.03 0.01 0.06 -0.06 0.03 -0.22 -0.23 0.15 -0.08 0.02 -0.01 0.04 -0.02 -0.05 0.00 0.03 0.03 0.03 -0.02 0.04 -0.17 -0.20 0.16 0.30 0.17 -0.14 -0.02 0.02 0.05 -0.03 0.02 0.02 -0.02 0.01 0.06 -0.04 0.01 0.03 -0.04 -0.00 -0.00 -0.02 0.03 0.01 -0.04 -0.01 0.03 -0.06 -0.01 -0.00 -0.00 -0.03 -0.01 -0.00 0.01 -0.02 -0.02 -0.02 0.01 0.30 0.20 -0.14 -0.06 -0.03 -0.01 0.00 -0.06 -0.02 0.01 -0.01 -0.02 -0.02 -0.06 -0.02 0.00 -0.09 0.04 -0.03 0.02 0.04 -0.05 0.02 0.02 -0.01 0.04 0.10 -0.02 0.05 0.01 -0.04 -0.01 0.04 0.02 -0.02 -0.00 0.01 0.02 -0.04 -0.01 -0.04 0.00 0.49 0.38 -0.25 -0.08 -0.04 -0.02 0.03 -0.08 -0.02 -0.02 -0.08 -0.02 -0.08 -0.19 0.09 -0.13 0.06 0.23 -0.02 0.05 0.08 -0.03 0.10 0.02 0.06 -0.06 -0.15 -0.01 -0.07 -0.01 -0.14 -0.02 -0.10 0.06 -0.04 -0.06 0.12 0.06 0.10 0.08 -0.13 -0.14 0.04 -0.04 -0.06 0.10 0.05 0.09 0.03 -0.06 -0.02 0.03 0.01 -0.06 -0.02 0.03 0.08 0.16 0.03 0.02 0.01 -0.03 0.03 0.02 0.04 -0.02 -0.03 -0.03 -0.20 -0.08 -0.00 -0.03 0.11 -0.01 -0.09 0.01 0.02 0.03 -0.02 -0.02 -0.11 -0.12 -0.05 0.01 0.17 0.06 0.17 0.05 -0.21 -0.08 0.11 -0.17 -0.23 0.04 -0.10 -0.02 0.04 0.03 -0.10 0.25 0.04 0.03 0.00 -0.05 0.06 0.02 0.08 -0.02 -0.01 -0.02 -0.30 -0.19 -0.01 -0.05 0.17 -0.03 -0.16 -0.07 -0.03 -0.19 -0.19 -0.05 0.12 -0.03 0.06 0.00 0.19 -0.01 -0.00 -0.01 0.06 -0.03 -0.02 -0.12 0.06 0.08 -0.00 0.04 0.01 0.05 -0.03 -0.06 -0.02 0.01 0.01 0.09 -0.04 0.02 -0.16 0.04 -0.17 -0.02 0.02 -0.01 0.12 -0.07 -0.15 -0.02 0.02 -0.16 -0.01 0.02 0.03 0.02 -0.01 -0.02 0.14 -0.11 -0.06 -0.02 0.02 -0.08 -0.01 0.02 -0.05 -0.08 0.01 0.11 -0.13 0.04 0.05 0.02 -0.07 0.01 -0.01 0.01 0.13 -0.13 0.02 0.10 0.10 -0.01 0.09 0.08 -0.03 0.00 -0.28 0.14 0.13 -0.20 -0.07 -0.17 -0.03 0.03 -0.19 -0.01 0.02 -0.05 0.23 -0.16 -0.02 -0.02 0.02 -0.04 -0.00 0.01 -0.13 -0.15 0.01 0.15 -0.23 0.10 0.06 0.03 -0.10 0.20 -0.25 0.07 0.17 0.20 -0.03 -0.09 0.11 -0.03 -0.13 -0.08 -0.01 0.01 -0.09 0.06 0.03 0.05 -0.07 -0.02 0.00 -0.04 -0.04 -0.03 -0.01 0.02 -0.01 0.05 0.00 -0.01 0.00 -0.01 0.03 -0.03 0.10 0.00 0.08 -0.02 0.04 -0.01 0.13 0.01 0.04 0.13 -0.04 0.07 0.03 -0.05 0.04 -0.13 0.18 -0.11 0.10 -0.01 0.01 0.09 -0.07 0.04 0.01 0.03 -0.05 0.12 -0.17 0.11 -0.11 0.15 -0.10 0.03 -0.05 0.02 0.05 -0.08 0.04 -0.06 -0.04 -0.01 0.01 -0.02 -0.06 -0.03 0.03 -0.06 -0.06 0.02 -0.03 0.14 0.04 0.04 0.15 -0.06 0.11 -0.21 0.30 -0.18 0.09 0.01 -0.02 0.07 -0.10 0.05 0.03 0.05 -0.06 0.20 -0.29 0.18 -0.20 0.28 -0.19 0.11 -0.16 0.09 -0.10 -0.09 0.02 0.05 -0.05 0.00 0.07 -0.11 -0.16 0.03 -0.10 0.10 0.08 0.06 -0.15 0.02 0.02 -0.09 -0.12 -0.05 -0.04 0.01 0.07 0.13 -0.00 0.05 -0.02 -0.00 -0.02 -0.06 -0.03 0.12 0.23 0.00 0.05 -0.03 -0.05 0.18 0.13 -0.07 0.01 0.24 -0.02 0.05 -0.04 0.08 -0.03 -0.01 -0.05 0.12 0.01 -0.08 -0.07 0.13 -0.01 0.01 -0.12 -0.04 0.05 -0.07 0.10 -0.08 -0.01 -0.03 -0.02 0.01 0.02 -0.02 -0.06 -0.09 -0.04 -0.02 -0.04 0.04 -0.15 -0.09 -0.13 -0.03 -0.00 -0.08 -0.16 -0.05 0.28 0.13 -0.06 -0.04 0.33 0.13 -0.06 0.02 -0.04 0.16 -0.09 -0.09 -0.18 0.13 -0.00 0.02 -0.15 -0.09 0.07 -0.09 0.17 -0.17 0.03 0.02 -0.04 -0.06 -0.15 -0.08 0.04 0.03 0.04 0.04 0.11 -0.09 0.09 0.02 0.02 -0.01 -0.07 0.20 -0.02 -0.13 0.09 -0.13 0.04 -0.04 0.04 0.02 -0.05 -0.01 0.05 -0.01 0.02 -0.10 0.19 0.01 -0.00 -0.10 -0.03 0.06 0.03 -0.00 -0.06 -0.13 0.03 -0.08 -0.10 -0.02 0.05 0.03 -0.01 0.09 0.03 -0.04 -0.08 -0.12 0.06 -0.11 -0.08 0.02 0.02 0.12 0.08 0.04 0.00 -0.04 0.08 0.01 -0.07 -0.05 -0.11 0.06 0.06 -0.00 -0.07 -0.06 -0.06 -0.09 0.11 -0.01 0.07 -0.00 0.39 -0.11 -0.31 0.22 0.13 -0.06 -0.18 0.03 -0.09 -0.09 -0.03 0.12 0.06 -0.05 -0.08 -0.13 0.07 -0.13 -0.04 0.02 0.09 0.19 0.18 0.01 -0.01 -0.03 0.09 0.01 -0.09 0.06 -0.02 -0.09 -0.08 -0.18 -0.16 -0.06 0.03 -0.07 0.18 0.05 -0.04 0.07 -0.00 0.02 0.17 0.07 -0.08 0.12 0.04 0.00 -0.05 -0.03 0.04 0.11 0.01 -0.01 0.05 -0.09 0.07 0.12 0.02 -0.05 0.04 0.01 -0.04 0.07 -0.20 0.11 -0.09 0.02 -0.03 -0.11 0.03 -0.02 0.07 -0.18 0.10 -0.04 -0.08 0.07 -0.17 0.02 -0.01 -0.20 0.04 -0.01 0.08 0.03 -0.06 0.05 -0.11 0.10 -0.16 0.11 -0.01 -0.10 0.04 -0.02 -0.10 0.07 0.02 -0.01 -0.02 0.08 -0.06 -0.08 0.11 0.10 0.02 -0.06 0.08 0.01 -0.06 -0.09 0.02 -0.03 -0.12 0.04 -0.04 -0.08 -0.08 0.06 -0.18 0.02 0.01 -0.24 0.04 -0.00 0.09 0.04 -0.11 0.08 -0.10 0.11 -0.30 0.28 -0.10 -0.18 0.19 -0.03 -0.09 -0.05 0.16 0.10 -0.06 -0.24 -0.05 -0.04 0.09 -0.07 0.41 0.12 0.08 0.02 -0.08 0.06 0.02 -0.03 -0.07 -0.02 -0.01 -0.05 0.06 0.10 0.01 0.16 0.27 -0.02 -0.03 0.02 -0.06 -0.04 -0.01 -0.05 0.02 0.09 0.02 -0.06 0.01 0.00 -0.06 -0.01 -0.10 -0.02 0.07 0.02 0.01 -0.01 0.07 -0.06 0.03 0.07 -0.05 0.01 0.01 -0.00 -0.07 -0.10 -0.04 0.05 0.01 -0.03 -0.05 0.04 -0.06 0.04 -0.05 -0.07 -0.04 -0.03 -0.01 0.02 0.09 0.19 0.54 -0.11 -0.10 0.00 -0.03 -0.06 -0.03 0.03 -0.10 0.01 -0.01 -0.06 -0.01 0.08 0.06 -0.02 0.09 -0.06 0.03 0.09 -0.02 0.00 0.01 -0.00 -0.11 -0.16 -0.07 0.05 0.04 -0.04 -0.08 -0.07 -0.12 -0.09 -0.07 -0.01 0.06 -0.05 -0.07 0.05 0.02 -0.02 0.07 0.09 0.02 -0.05 0.22 0.12 -0.10 0.16 0.07 -0.00 -0.04 -0.04 0.08 0.03 0.00 -0.00 -0.02 0.01 -0.07 0.08 0.02 -0.01 0.01 -0.05 -0.06 -0.14 0.12 -0.14 -0.00 -0.08 -0.03 -0.01 -0.04 -0.06 -0.14 0.14 -0.13 -0.19 0.10 -0.03 -0.01 -0.07 0.01 -0.03 -0.03 -0.03 0.12 0.06 -0.05 -0.07 0.11 -0.03 -0.03 -0.06 0.16 -0.01 -0.05 0.01 0.03 -0.07 0.18 -0.01 -0.03 0.10 0.04 0.00 -0.06 0.04 -0.01 -0.03 0.05 -0.01 -0.05 0.00 -0.12 -0.03 -0.01 -0.03 -0.08 -0.28 0.07 -0.04 -0.00 -0.08 0.02 -0.04 0.01 -0.03 0.15 0.09 -0.10 0.01 0.14 -0.03 0.05 -0.19 0.28 0.18 -0.21 0.32 -0.11 -0.09 0.19 -0.08 0.00 0.06 -0.10 -0.11 0.02 0.11 0.21 -0.19 0.03 0.05 -0.03 0.01 0.03 -0.03 -0.01 -0.02 0.01 -0.06 0.06 -0.02 -0.04 0.07 -0.15 -0.01 -0.03 0.02 -0.20 0.04 0.05 0.03 -0.09 -0.10 -0.08 0.01 0.08 -0.09 -0.02 0.05 0.14 -0.12 -0.06 0.03 -0.17 0.05 0.13 -0.00 0.05 0.13 -0.04 0.04 0.02 0.03 -0.01 0.17 -0.03 -0.00 -0.05 0.03 0.06 0.12 -0.06 0.06 -0.03 0.17 -0.00 -0.02 -0.02 -0.00 -0.08 0.10 -0.01 -0.04 -0.13 0.09 0.04 -0.09 -0.10 -0.10 -0.02 0.08 -0.11 -0.04 0.09 -0.02 -0.28 0.09 0.19 0.01 0.02 0.20 -0.01 0.03 0.04 0.05 -0.00 0.27 0.00 -0.00 -0.15 0.10 0.09 -0.12 0.37 -0.03 -0.04 -0.05 0.01 -0.06 -0.05 -0.01 0.08 -0.10 -0.03 0.13 0.18 -0.07 -0.09 -0.17 0.04 -0.06 -0.11 0.03 -0.03 0.05 -0.11 0.09 0.05 -0.05 0.06 0.03 0.01 0.00 0.14 -0.03 0.18 0.04 0.01 0.01 -0.02 -0.06 0.10 0.02 0.05 0.09 -0.01 0.04 -0.01 -0.00 -0.06 -0.06 0.01 -0.01 -0.10 0.02 0.08 -0.08 -0.02 0.07 -0.11 -0.11 -0.06 0.02 0.05 -0.01 -0.02 0.02 0.07 -0.10 -0.03 0.08 0.02 0.02 0.08 0.00 0.05 -0.05 0.07 0.05 0.16 -0.02 0.34 -0.26 -0.04 0.30 0.26 0.16 -0.00 0.05 0.13 -0.03 0.07 -0.13 -0.01 -0.02 -0.15 0.04 0.06 -0.11 0.01 0.07 -0.18 -0.18 -0.10 0.08 0.09 -0.02 -0.04 0.02 0.11 0.06 0.01 0.13 0.07 0.16 -0.07 0.05 0.06 0.03 -0.01 -0.02 0.05 -0.07 -0.04 -0.01 0.10 -0.09 -0.03 0.14 -0.05 0.06 -0.06 0.03 -0.01 -0.05 0.04 0.00 -0.09 -0.01 -0.04 -0.08 0.17 0.02 -0.03 0.01 -0.01 -0.03 -0.00 0.01 -0.03 -0.00 0.00 -0.02 -0.02 -0.01 0.02 0.01 0.02 0.01 -0.04 -0.00 0.02 -0.02 -0.01 0.01 -0.03 -0.02 0.02 -0.07 -0.09 0.01 -0.03 -0.01 -0.01 -0.04 -0.05 0.02 -0.04 -0.00 -0.01 -0.00 -0.06 0.02 0.04 0.08 -0.13 -0.01 -0.09 -0.18 0.45 -0.36 -0.21 0.37 0.41 -0.05 -0.02 0.01 -0.03 -0.03 0.01 0.06 -0.03 0.00 0.03 -0.01 -0.03 0.00 -0.02 -0.02 -0.01 -0.11 -0.20 -0.02 -0.07 -0.00 -0.01 -0.03 -0.05 -0.03 0.03 -0.08 0.01 0.12 0.16 -0.06 -0.04 -0.01 0.01 0.23 0.24 0.19 -0.02 0.10 -0.03 -0.03 -0.01 -0.04 -0.04 -0.03 -0.03 0.01 -0.07 0.03 0.01 0.17 0.05 0.01 0.05 -0.06 0.01 0.07 -0.03 0.01 0.09 0.02 -0.01 -0.05 -0.05 0.08 -0.05 -0.02 -0.06 0.08 0.03 -0.01 -0.06 0.02 -0.02 -0.01 0.01 -0.06 -0.24 -0.01 -0.13 -0.15 -0.06 -0.03 -0.04 0.07 0.02 -0.00 0.02 0.04 0.03 0.01 -0.07 -0.22 0.04 0.06 0.02 -0.02 0.01 -0.05 0.06 0.01 0.05 -0.13 0.06 -0.03 -0.14 0.04 0.14 -0.09 0.26 -0.05 -0.01 -0.11 0.17 -0.00 -0.07 0.00 0.01 0.01 -0.39 -0.02 -0.37 -0.15 -0.08 -0.06 -0.06 0.14 0.04 0.00 -0.01 0.05 0.06 0.04 0.08 0.04 -0.01 0.03 -0.06 0.01 0.00 -0.00 0.08 -0.04 0.15 -0.14 0.01 -0.04 -0.01 0.02 0.02 -0.00 0.01 0.02 0.03 -0.00 0.03 -0.04 0.12 -0.07 -0.10 0.10 -0.12 0.06 -0.04 -0.07 0.09 0.09 -0.01 -0.04 0.07 -0.02 0.07 0.06 0.03 0.17 -0.04 -0.00 -0.01 0.00 0.02 0.05 -0.05 0.05 -0.02 -0.02 -0.04 -0.13 -0.10 -0.06 0.02 0.02 0.04 0.02 -0.07 0.05 -0.00 -0.00 -0.01 -0.13 -0.12 -0.01 -0.06 0.04 -0.04 0.02 -0.01 0.02 -0.16 0.10 -0.24 0.07 -0.27 0.17 0.29 -0.12 -0.28 0.09 0.07 0.02 0.35 -0.10 0.09 0.11 -0.11 0.10 0.05 0.04 -0.19 -0.16 -0.13 -0.05 0.03 0.03 0.07 0.06 -0.16 0.09 0.01 -0.01 -0.03 -0.12 0.10 -0.09 0.01 -0.03 0.01 0.05 0.06 0.03 0.02 0.01 0.03 0.02 0.04 -0.02 -0.00 0.01 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.02 0.02 -0.03 -0.01 -0.01 0.00 -0.03 0.01 0.02 0.01 0.01 -0.04 -0.03 -0.01 0.24 0.01 -0.02 -0.16 -0.01 0.04 0.00 0.01 -0.01 -0.05 -0.04 -0.01 -0.22 -0.00 0.00 0.17 -0.03 -0.04 0.00 0.01 0.00 -0.01 -0.03 -0.03 -0.06 -0.05 -0.02 -0.05 -0.02 -0.02 -0.02 -0.03 -0.02 -0.00 -0.01 -0.01 -0.05 -0.01 0.03 -0.01 -0.12 0.08 0.06 -0.08 -0.09 0.51 0.03 -0.06 -0.36 -0.01 0.08 -0.03 -0.04 -0.00 -0.42 0.02 -0.01 0.40 -0.06 -0.06 0.00 0.01 0.01 -0.02 -0.05 -0.02 -0.06 -0.05 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.14 0.16 0.09 0.02 0.04 -0.01 0.14 0.12 -0.03 -0.03 0.01 -0.00 -0.04 0.00 -0.03 -0.01 -0.01 -0.02 0.00 -0.00 0.07 -0.04 -0.07 0.04 -0.01 -0.08 0.05 0.03 -0.02 0.02 -0.07 -0.14 -0.01 -0.09 0.01 0.00 0.17 -0.00 0.00 0.04 -0.02 -0.01 -0.19 -0.07 -0.06 0.10 0.00 -0.03 -0.14 0.01 0.02 -0.02 0.01 -0.00 -0.05 -0.01 -0.12 -0.15 -0.16 -0.03 -0.05 0.02 -0.01 -0.03 -0.11 -0.03 -0.02 -0.01 -0.04 -0.08 -0.05 0.21 -0.04 -0.23 0.17 0.04 -0.17 -0.12 -0.19 0.04 0.02 0.35 -0.00 -0.02 -0.22 0.03 -0.12 0.25 -0.00 -0.04 -0.26 -0.02 0.04 -0.03 0.00 0.01 -0.16 0.04 -0.16 -0.17 -0.16 0.01 0.02 -0.08 0.06 -0.01 -0.02 -0.05 0.00 0.01 -0.02 -0.03 -0.04 0.09 -0.01 -0.01 -0.07 -0.02 -0.01 0.02 -0.02 -0.01 0.01 0.02 0.01 0.00 0.05 0.06 -0.11 0.02 -0.01 -0.05 0.09 0.05 -0.08 -0.02 0.08 0.01 0.10 -0.09 0.11 -0.06 0.07 0.05 -0.09 -0.01 0.03 0.07 -0.14 0.13 -0.08 0.16 -0.04 0.02 0.01 -0.02 0.04 -0.06 -0.05 -0.01 -0.00 0.02 -0.15 0.10 -0.04 0.05 -0.05 0.04 0.09 -0.08 -0.02 -0.01 -0.08 0.04 0.01 0.00 -0.00 -0.10 -0.00 -0.11 0.14 0.04 -0.03 0.15 0.06 -0.08 -0.13 0.08 0.06 -0.17 -0.05 0.13 -0.24 0.39 -0.19 -0.05 0.06 -0.12 -0.00 -0.08 -0.04 -0.01 -0.01 0.03 -0.35 0.34 -0.20 0.09 -0.07 0.01 -0.02 -0.09 0.01 0.02 0.00 -0.01 0.08 0.03 -0.01 -0.04 -0.02 0.02 0.22 -0.05 -0.08 -0.04 -0.01 0.02 -0.05 -0.02 -0.01 0.00 0.01 -0.04 0.10 0.02 -0.05 0.07 0.00 -0.07 0.09 0.05 -0.04 -0.00 0.02 -0.01 -0.04 0.14 0.03 -0.09 0.01 0.02 -0.09 0.00 -0.00 -0.20 0.14 0.04 0.07 -0.02 0.17 0.04 -0.00 0.00 0.03 -0.01 -0.01 -0.05 -0.02 0.00 -0.11 -0.16 0.12 -0.09 0.03 -0.02 0.12 -0.02 -0.01 -0.18 -0.09 0.01 -0.01 0.00 -0.04 0.08 -0.01 -0.18 0.13 0.09 -0.04 0.08 0.07 -0.00 -0.21 -0.00 0.03 -0.19 -0.00 0.02 0.23 -0.17 0.28 -0.04 0.01 -0.01 -0.06 0.01 -0.00 -0.06 -0.03 0.01 -0.02 -0.39 0.25 -0.02 0.03 -0.16 -0.17 -0.18 -0.01 0.01 0.01 -0.06 -0.01 0.00 -0.03 0.03 0.03 -0.05 0.18 -0.03 -0.06 0.01 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 -0.01 -0.06 -0.02 0.09 -0.02 0.05 -0.11 -0.09 -0.03 0.10 -0.08 -0.06 -0.00 -0.02 0.13 -0.00 0.07 -0.06 -0.05 0.07 -0.01 -0.03 0.08 -0.17 0.18 -0.00 0.14 0.02 -0.01 -0.02 0.01 0.00 0.03 0.02 0.00 0.00 -0.03 -0.07 -0.04 0.07 0.12 -0.09 0.09 -0.15 0.05 0.02 -0.14 0.07 -0.04 -0.01 -0.00 -0.01 0.06 0.03 -0.19 -0.16 -0.02 0.03 -0.14 -0.03 0.12 0.26 -0.08 -0.07 0.23 0.01 -0.10 -0.04 0.22 -0.03 0.16 -0.06 0.07 0.18 0.04 0.00 0.00 0.00 -0.05 -0.17 0.05 0.01 0.26 -0.21 0.09 -0.29 0.20 -0.21 -0.02 0.00 0.00 -0.00 0.02 0.01 -0.03 -0.03 0.01 -0.01 -0.03 0.16 -0.01 -0.00 0.00 -0.03 -0.02 0.00 0.01 0.01 -0.02 0.04 0.07 0.06 -0.03 0.07 0.03 0.05 0.01 -0.02 0.16 -0.01 -0.07 -0.10 0.08 -0.10 -0.04 -0.02 -0.04 -0.05 -0.02 -0.07 0.08 -0.08 0.01 -0.07 0.00 -0.05 -0.03 0.01 0.03 -0.03 0.02 -0.00 -0.03 -0.02 0.01 0.07 -0.05 -0.00 0.03 -0.12 0.06 0.20 -0.00 0.01 -0.06 0.11 -0.07 -0.00 0.00 -0.02 -0.03 0.06 -0.06 0.02 -0.09 0.07 0.14 -0.02 -0.11 -0.31 -0.08 -0.00 -0.34 0.00 -0.07 -0.07 -0.02 -0.04 -0.35 -0.00 0.10 -0.34 0.11 0.03 -0.05 -0.04 0.02 0.10 -0.05 0.00 0.11 -0.25 0.18 -0.14 0.26 -0.11 0.01 0.01 -0.02 -0.01 -0.01 0.00 0.02 -0.13 0.06 0.14 -0.09 0.14 0.01 -0.00 0.00 -0.04 -0.03 -0.01 -0.01 0.00 -0.04 0.01 0.20 0.13 -0.10 0.05 -0.01 0.03 0.03 0.05 -0.10 0.06 -0.13 0.03 -0.09 0.07 -0.01 0.02 -0.09 -0.03 -0.03 -0.19 -0.01 0.03 0.00 0.04 -0.05 -0.01 0.03 0.07 0.06 0.02 0.04 -0.05 -0.04 -0.02 -0.01 -0.02 0.08 -0.01 -0.02 0.07 -0.06 -0.08 -0.04 0.10 0.11 -0.04 0.02 -0.01 0.00 -0.04 -0.34 0.04 -0.23 -0.09 -0.18 0.16 0.18 -0.03 -0.10 0.12 -0.14 -0.11 0.08 -0.02 -0.22 0.04 0.01 -0.04 0.19 0.07 0.04 0.21 0.27 -0.07 -0.09 -0.06 -0.01 -0.07 0.11 -0.03 -0.13 0.19 -0.09 0.16 -0.13 0.05 -0.00 0.02 -0.04 -0.01 -0.02 -0.01 -0.02 0.01 -0.00 0.06 0.04 -0.12 0.00 -0.01 -0.00 0.04 0.02 -0.02 -0.02 -0.01 0.01 -0.10 0.02 0.06 -0.11 -0.04 -0.08 -0.13 -0.06 0.10 0.16 -0.02 -0.01 0.01 -0.04 0.07 0.05 -0.01 -0.02 0.04 -0.02 0.01 -0.03 0.03 0.06 0.08 -0.00 -0.00 -0.07 0.00 0.01 -0.06 -0.00 0.03 0.03 0.02 -0.03 -0.05 0.07 0.05 0.04 0.08 -0.05 0.17 0.01 -0.02 0.08 -0.03 0.01 -0.01 -0.01 0.01 -0.15 -0.03 -0.06 -0.23 -0.20 0.15 -0.05 -0.12 -0.01 -0.23 0.01 0.02 -0.22 -0.01 0.02 0.08 0.07 -0.03 -0.46 0.00 0.07 -0.45 -0.01 0.07 0.06 0.04 -0.07 -0.12 0.09 0.03 -0.04 0.18 -0.10 0.08 -0.12 -0.03 -0.02 -0.01 0.03 -0.00 0.00 0.01 0.00 -0.10 0.03 0.08 -0.01 -0.06 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.05 -0.07 -0.04 -0.18 0.14 0.01 -0.02 0.00 -0.01 0.09 0.02 -0.17 -0.04 0.02 -0.01 0.05 0.14 -0.02 0.18 -0.02 -0.11 0.05 0.08 -0.03 -0.04 -0.22 0.02 -0.04 -0.01 -0.00 0.07 -0.17 0.01 0.01 -0.01 0.02 0.05 0.24 0.13 -0.05 -0.02 -0.04 -0.06 -0.02 0.10 0.17 -0.10 -0.00 -0.00 -0.00 -0.01 -0.17 0.23 0.03 -0.02 0.02 0.00 -0.03 -0.01 0.04 0.08 0.13 0.03 0.15 0.05 0.09 -0.05 -0.18 0.10 0.03 -0.16 0.08 0.09 -0.18 0.03 0.03 -0.02 0.03 -0.14 0.34 0.13 -0.18 0.26 0.04 0.07 -0.23 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.13 0.01 0.01 -0.03 0.06 -0.09 -0.08 0.07 0.07 0.06 -0.07 -0.06 -0.05 0.03 -0.04 -0.03 0.02 0.08 0.07 0.02 -0.09 -0.05 0.11 0.01 0.09 0.01 0.10 0.05 -0.02 0.05 -0.00 0.16 0.03 0.26 -0.06 0.08 -0.02 -0.06 0.00 0.05 0.13 -0.02 -0.11 0.01 -0.05 0.13 -0.24 0.08 0.07 -0.07 0.02 -0.05 -0.16 -0.08 0.00 0.03 0.03 -0.07 -0.03 -0.08 -0.08 0.05 -0.02 -0.01 -0.00 0.18 0.06 0.02 -0.10 -0.01 0.06 -0.11 -0.03 0.16 0.00 0.03 0.17 -0.02 0.22 -0.00 -0.05 0.03 0.13 -0.14 -0.03 -0.12 -0.15 0.18 -0.23 0.25 0.23 -0.22 0.04 0.03 -0.20 -0.03 0.03 -0.12 -0.04 0.01 0.14 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.07 0.11 -0.01 -0.02 -0.05 -0.12 -0.11 0.10 0.09 0.09 -0.08 -0.07 -0.06 0.04 0.00 -0.07 -0.05 0.08 -0.08 0.09 -0.04 -0.05 0.06 -0.01 0.03 -0.07 0.01 0.01 -0.01 -0.02 0.18 -0.19 -0.01 -0.15 -0.05 -0.01 0.03 -0.02 -0.03 0.04 -0.01 0.01 0.29 -0.01 0.01 -0.06 0.10 0.10 0.10 -0.08 0.03 -0.04 -0.00 0.02 -0.04 0.03 0.00 -0.01 0.07 -0.04 0.04 -0.02 -0.02 -0.02 0.00 0.20 -0.08 0.19 0.01 0.04 0.02 -0.07 -0.01 0.14 -0.02 0.14 -0.19 -0.00 -0.14 -0.07 -0.01 0.01 0.01 0.02 0.32 -0.07 0.03 0.07 0.10 0.33 0.31 -0.26 0.09 -0.11 0.04 0.09 -0.12 0.07 -0.03 0.05 -0.01 -0.02 -0.01 0.00 -0.00 -0.01 -0.01 0.01 -0.10 0.07 -0.01 -0.01 -0.06 0.16 0.15 -0.15 -0.07 -0.08 0.10 0.09 0.07 -0.02 -0.06 -0.09 0.02 0.07 -0.07 0.06 -0.14 -0.06 0.02 -0.01 0.04 -0.02 0.04 0.03 0.01 0.03 0.12 -0.05 0.02 0.04 -0.06 0.03 0.03 -0.03 -0.01 0.06 0.06 -0.02 0.13 -0.01 -0.03 0.03 -0.05 -0.09 -0.10 0.10 0.03 -0.04 -0.06 -0.01 -0.02 0.02 0.04 -0.04 0.02 -0.05 -0.01 -0.00 0.02 0.01 0.03 0.22 -0.07 0.19 -0.20 -0.04 -0.06 -0.29 -0.11 -0.01 -0.01 0.13 -0.04 -0.01 0.03 -0.05 -0.00 0.05 0.07 -0.12 0.19 -0.11 -0.11 0.13 -0.04 -0.35 -0.34 0.33 0.07 -0.06 -0.05 0.07 -0.06 -0.03 -0.03 0.03 0.04 -0.01 -0.02 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.05 0.05 -0.04 -0.15 -0.13 0.12 -0.16 -0.15 0.13 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -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 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.08 0.07 -0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.18 0.16 -0.13 0.00 -0.01 0.01 -0.02 -0.01 -0.03 -0.02 -0.01 -0.02 0.00 0.00 -0.00 0.02 0.00 -0.00 0.00 0.01 0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.23 0.20 -0.14 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.54 0.47 -0.40 -0.06 -0.07 -0.04 -0.00 0.04 -0.03 0.04 0.03 -0.05 -0.00 -0.01 0.02 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 0.01 0.06 0.01 -0.12 -0.12 0.02 0.04 0.03 0.02 0.04 -0.00 0.00 0.02 -0.00 0.23 -0.02 -0.03 0.03 -0.03 -0.01 0.02 0.10 0.27 0.04 -0.09 0.17 0.19 0.02 -0.05 0.01 0.02 -0.01 0.01 -0.01 -0.00 -0.01 0.18 -0.05 -0.13 -0.07 -0.19 -0.03 -0.04 0.01 -0.00 0.06 0.07 -0.17 -0.01 -0.01 -0.01 -0.25 -0.11 -0.01 0.02 -0.09 0.11 0.16 0.00 -0.08 -0.04 -0.04 0.03 -0.01 -0.02 0.03 0.07 0.38 0.13 0.08 -0.06 0.03 0.10 -0.05 0.00 0.00 0.01 -0.05 0.13 -0.30 -0.01 0.05 -0.28 -0.04 0.15 0.22 0.03 -0.02 -0.01 -0.00 -0.02 -0.02 -0.01 0.01 -0.02 0.01 0.03 0.00 -0.02 -0.01 -0.00 -0.01 0.01 0.01 0.01 0.01 0.00 0.02 -0.01 -0.05 -0.02 -0.02 -0.01 0.03 -0.04 -0.03 -0.05 0.20 -0.01 -0.02 -0.18 0.20 -0.06 -0.09 0.03 0.00 -0.09 0.01 0.02 0.15 -0.10 0.16 0.02 -0.07 0.09 0.08 0.03 -0.02 0.08 0.00 -0.01 0.01 -0.01 0.01 -0.02 0.10 -0.05 -0.13 0.03 -0.10 -0.15 -0.00 0.02 0.13 -0.06 -0.01 0.01 0.01 0.02 0.16 -0.03 0.06 -0.04 -0.02 -0.05 -0.06 -0.03 -0.05 -0.26 0.06 0.02 -0.25 0.02 0.02 0.30 -0.28 0.25 0.22 0.04 -0.06 0.23 0.01 -0.03 0.04 0.02 0.02 -0.22 0.19 -0.13 -0.10 -0.03 -0.02 0.20 -0.08 0.09 0.01 -0.00 0.01 0.02 0.02 0.01 0.02 -0.00 -0.00 -0.04 0.02 -0.02 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.02 0.04 0.06 -0.01 -0.01 -0.04 -0.08 -0.01 0.05 0.27 -0.01 -0.03 0.11 -0.10 -0.00 -0.11 -0.01 0.02 -0.11 0.01 0.01 -0.09 0.03 -0.11 0.02 0.04 -0.04 0.12 -0.02 -0.01 0.11 0.01 -0.02 0.00 -0.00 -0.01 -0.00 -0.08 0.01 0.11 0.02 0.08 -0.21 0.00 0.02 -0.11 0.01 0.04 0.00 0.00 0.00 -0.06 0.01 0.00 -0.15 -0.14 0.12 0.01 -0.06 -0.06 -0.42 0.01 0.06 -0.39 0.02 0.03 -0.21 0.18 -0.16 0.25 -0.02 -0.03 0.28 0.01 -0.04 -0.01 -0.02 -0.00 0.11 -0.04 0.02 0.07 0.12 -0.05 -0.20 0.06 -0.08 0.01 0.02 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.05 -0.01 0.02 -0.04 -0.02 -0.02 0.01 0.02 0.02 0.02 0.01 0.04 -0.01 -0.02 -0.02 0.00 0.04 0.02 -0.05 -0.02 -0.11 -0.01 -0.00 0.00 -0.02 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.06 -0.01 0.00 -0.04 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.01 0.02 0.04 -0.03 0.03 0.01 -0.07 0.02 0.00 -0.00 0.00 0.05 -0.03 0.01 0.01 0.01 0.03 0.03 0.03 -0.01 -0.06 0.01 -0.15 -0.10 -0.01 -0.08 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.18 0.25 -0.16 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.07 0.04 0.04 -0.22 0.26 -0.15 -0.34 0.37 -0.24 -0.28 0.43 -0.26 0.01 -0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.09 0.01 -0.03 0.08 0.05 0.04 -0.03 -0.04 -0.05 -0.04 -0.02 -0.08 0.04 -0.03 0.00 0.01 -0.06 -0.02 0.15 0.03 0.24 0.00 -0.00 0.00 -0.05 0.06 -0.03 -0.00 0.01 -0.01 0.00 0.01 0.01 -0.00 0.01 0.01 0.02 -0.03 0.02 0.00 0.02 -0.01 0.00 0.01 -0.00 -0.05 0.02 -0.04 0.02 -0.02 0.02 0.01 -0.03 0.01 -0.00 -0.00 -0.00 0.05 -0.05 0.02 -0.03 -0.02 -0.07 0.10 -0.06 0.03 0.22 0.08 0.26 0.17 0.03 0.23 0.01 0.04 -0.01 -0.02 0.02 0.01 -0.07 0.11 -0.07 0.01 0.02 -0.03 -0.02 0.00 0.00 -0.15 -0.08 -0.07 -0.23 0.28 -0.16 -0.24 0.31 -0.20 -0.24 0.33 -0.22 -0.03 0.02 -0.05 0.00 0.00 0.00 -0.01 0.08 -0.05 0.01 -0.03 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.02 0.03 -0.02 0.02 -0.02 0.06 -0.02 0.02 0.02 -0.01 0.05 -0.03 -0.01 0.02 -0.02 0.07 0.01 0.11 -0.07 -0.10 -0.06 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.08 0.03 0.08 -0.09 -0.06 -0.05 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.01 0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.06 -0.02 0.08 -0.06 -0.07 0.08 0.05 -0.01 -0.05 -0.34 -0.09 0.17 0.40 -0.17 -0.00 0.02 -0.04 0.02 -0.49 0.07 0.10 0.51 -0.01 -0.13 -0.04 -0.04 0.01 -0.01 0.05 -0.04 0.01 0.02 -0.01 -0.04 0.03 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.08 -0.05 0.01 -0.02 -0.02 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.02 0.03 -0.02 0.01 -0.03 0.06 -0.03 0.01 0.01 0.01 0.05 -0.03 -0.01 0.02 -0.01 -0.05 0.02 0.13 0.03 -0.10 -0.07 0.00 -0.01 -0.01 0.01 0.01 -0.00 -0.07 0.03 0.09 0.05 -0.07 -0.07 0.00 -0.00 -0.00 0.01 -0.02 -0.02 0.01 0.02 0.01 0.02 -0.02 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 0.04 -0.03 0.08 -0.07 -0.08 0.07 0.05 -0.02 -0.07 0.45 -0.12 0.07 -0.30 -0.15 0.06 0.04 -0.05 0.04 0.57 0.05 -0.04 -0.44 -0.01 -0.02 0.00 -0.00 -0.01 -0.02 0.07 -0.06 0.03 0.02 -0.01 -0.05 0.04 -0.02 -0.00 0.01 0.01 -0.00 -0.01 -0.00 0.02 0.03 -0.02 0.01 -0.05 0.01 0.03 0.02 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.03 -0.05 -0.08 0.09 0.19 -0.02 0.01 -0.05 0.07 -0.03 0.02 -0.01 0.05 -0.04 0.04 0.04 0.01 0.04 0.05 -0.04 -0.03 -0.02 0.03 0.04 -0.04 -0.07 -0.01 0.06 0.02 0.02 0.07 -0.03 -0.03 0.00 0.02 -0.01 -0.02 0.06 0.06 -0.08 -0.10 -0.03 -0.10 -0.01 0.02 0.04 0.05 -0.05 -0.01 -0.00 -0.02 0.11 0.17 -0.15 0.07 0.13 -0.05 -0.10 0.01 0.20 -0.28 -0.02 0.09 -0.39 -0.05 0.05 -0.14 0.12 -0.13 -0.27 0.05 0.03 -0.40 -0.01 0.02 -0.10 -0.07 0.05 0.06 -0.20 0.20 -0.18 -0.07 0.06 0.17 -0.07 0.09 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.03 0.02 -0.02 0.01 0.00 -0.00 0.02 0.02 -0.02 -0.00 0.01 0.01 -0.00 -0.01 0.01 0.01 0.01 0.00 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 0.00 0.02 -0.00 -0.01 -0.12 -0.10 0.09 0.00 -0.01 -0.00 0.01 0.01 0.00 -0.03 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 0.01 -0.01 0.02 0.01 -0.00 0.01 0.00 -0.00 -0.02 -0.09 -0.00 0.02 -0.09 -0.00 0.01 0.01 -0.02 0.01 -0.13 0.00 0.02 -0.12 0.00 0.01 0.61 0.57 -0.45 -0.01 0.02 -0.02 0.02 -0.00 0.00 -0.01 0.00 -0.01 0.07 0.07 -0.05 -0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.02 -0.01 0.00 0.02 0.02 -0.01 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.01 -0.02 -0.01 0.05 0.09 -0.05 -0.03 -0.04 0.05 0.11 -0.00 -0.01 0.03 -0.01 0.01 -0.06 0.01 0.02 -0.06 -0.00 -0.00 -0.01 0.01 0.03 -0.01 -0.05 0.00 -0.07 0.01 0.02 -0.08 -0.00 -0.00 -0.04 -0.03 0.03 -0.02 0.05 0.03 -0.04 -0.06 -0.01 0.11 -0.00 -0.01 0.02 0.03 -0.03 -0.01 -0.01 0.00 0.09 0.08 -0.09 -0.01 0.03 0.01 -0.08 -0.03 0.08 0.30 -0.01 -0.03 0.33 -0.01 -0.04 -0.14 0.14 -0.12 0.45 0.01 -0.06 0.50 0.00 -0.07 0.16 0.15 -0.13 0.07 -0.18 0.16 -0.14 0.02 -0.01 0.10 -0.06 0.05 0.04 0.04 -0.03 0.00 0.00 0.00 -0.00 -0.03 0.02 0.02 -0.13 -0.12 0.01 0.02 0.01 0.04 -0.05 0.00 -0.02 0.00 -0.02 -0.12 0.11 -0.10 0.11 0.12 0.20 -0.06 0.15 0.05 0.00 0.01 -0.01 0.02 -0.00 0.01 -0.01 -0.04 -0.08 0.01 0.05 0.07 -0.01 -0.00 -0.02 -0.03 -0.01 -0.04 -0.03 -0.09 -0.06 0.00 0.02 0.11 -0.00 -0.02 -0.02 0.03 -0.02 0.01 -0.04 -0.01 -0.01 0.01 0.02 -0.02 0.01 0.00 0.01 0.01 0.00 -0.00 0.16 0.09 0.12 -0.20 -0.30 0.40 0.37 0.00 -0.35 0.02 0.00 -0.10 0.02 0.07 0.04 0.08 -0.14 0.06 0.09 -0.15 0.02 0.05 -0.08 0.11 -0.01 -0.02 -0.05 -0.09 0.15 -0.10 0.01 -0.12 0.10 -0.02 0.09 0.01 -0.03 0.02 0.07 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 0.02 -0.01 0.02 0.03 0.04 -0.06 -0.01 -0.04 0.01 0.02 -0.00 -0.00 0.05 -0.05 0.03 -0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.04 -0.01 -0.06 0.05 -0.04 -0.00 0.01 0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.01 0.05 -0.07 0.08 -0.06 0.02 -0.04 0.01 -0.00 0.00 0.03 -0.01 0.00 -0.01 -0.00 0.00 -0.03 0.04 -0.11 0.01 0.06 -0.08 -0.11 -0.01 0.10 0.01 -0.00 0.01 0.02 -0.01 -0.01 0.27 -0.36 0.23 0.03 0.01 -0.00 0.06 0.02 -0.02 0.00 0.01 0.01 -0.37 0.45 -0.24 0.19 -0.35 0.22 -0.08 0.15 -0.09 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.02 0.02 -0.02 0.02 0.02 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.12 -0.10 0.09 -0.01 -0.00 0.01 -0.00 -0.01 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.08 -0.08 0.06 0.01 -0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.63 0.57 -0.47 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.14 0.01 -0.11 -0.05 -0.04 0.01 0.02 -0.01 0.00 0.00 0.01 0.02 0.12 0.14 0.33 0.23 -0.12 -0.13 -0.05 0.10 -0.08 -0.05 -0.00 0.03 0.05 0.04 -0.04 -0.00 -0.02 -0.01 -0.00 -0.01 -0.04 -0.01 0.00 0.04 -0.03 -0.03 0.01 0.03 -0.02 0.02 0.02 0.02 -0.06 0.03 -0.01 -0.01 -0.04 0.07 0.10 -0.08 -0.11 -0.03 -0.02 -0.00 0.02 0.05 0.02 -0.03 -0.01 0.01 0.02 0.48 -0.10 0.12 -0.23 -0.22 0.09 0.07 -0.01 -0.30 0.04 -0.02 -0.01 0.04 -0.01 -0.04 -0.03 0.02 -0.02 -0.13 -0.03 0.07 -0.20 0.11 -0.04 -0.01 -0.05 0.03 -0.03 -0.11 0.20 -0.22 0.00 -0.02 0.04 0.03 -0.03 0.04 0.05 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.01 0.02 -0.00 0.01 0.00 0.01 -0.01 0.01 -0.00 -0.02 -0.02 0.01 -0.01 -0.03 -0.01 0.01 -0.01 -0.03 -0.00 0.02 0.04 0.00 -0.01 0.00 -0.00 0.00 -0.10 0.00 0.01 -0.07 0.01 0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.09 0.00 -0.01 0.06 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 -0.03 -0.01 -0.02 0.05 -0.01 -0.02 -0.03 0.62 -0.04 -0.09 0.45 -0.00 -0.03 0.01 -0.02 0.01 -0.49 0.01 0.06 -0.34 -0.01 0.04 0.00 0.02 0.02 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.01 0.02 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.00 0.01 -0.00 -0.01 -0.02 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 0.00 0.02 -0.01 -0.00 -0.01 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.05 -0.07 0.05 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.05 -0.07 0.04 -0.02 0.03 -0.02 -0.00 -0.00 0.00 -0.05 0.07 -0.04 0.01 -0.01 0.01 0.08 -0.01 0.06 0.01 -0.02 0.03 0.03 0.00 -0.06 0.01 0.00 0.00 0.03 -0.00 -0.01 -0.32 0.40 -0.26 -0.01 0.01 -0.00 -0.02 0.01 -0.01 -0.00 0.01 0.02 -0.29 0.38 -0.24 0.12 -0.15 0.10 0.28 -0.38 0.23 0.01 0.02 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.02 0.09 -0.12 -0.03 -0.07 -0.07 -0.19 0.01 0.26 0.33 -0.01 0.03 0.00 0.00 0.01 0.03 0.04 -0.04 0.03 0.02 0.01 -0.01 -0.01 0.01 -0.00 -0.04 -0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 0.02 -0.02 0.00 0.03 -0.01 -0.01 0.01 0.00 0.01 0.14 -0.11 0.07 0.01 -0.02 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.02 0.02 -0.01 -0.19 0.09 -0.16 -0.01 0.00 0.01 -0.06 -0.01 -0.09 0.10 0.04 0.15 0.22 -0.02 -0.03 0.10 0.00 -0.00 -0.08 0.10 -0.07 -0.15 -0.01 0.02 -0.06 -0.01 0.02 -0.01 -0.30 -0.40 -0.06 0.09 -0.07 0.03 -0.02 0.02 0.07 -0.10 0.07 -0.19 -0.15 -0.37 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 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.08 -0.00 -0.01 -0.11 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.00 0.01 0.09 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.00 0.03 -0.45 0.02 0.06 0.65 -0.02 -0.05 0.00 -0.01 -0.00 0.33 -0.02 -0.03 -0.47 0.01 0.05 -0.00 -0.00 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.05 -0.11 0.04 -0.04 -0.01 -0.12 0.17 0.04 0.03 -0.05 -0.03 -0.03 0.11 0.08 0.02 0.03 0.10 0.08 -0.11 -0.00 0.03 0.03 -0.01 -0.03 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.02 -0.04 0.01 -0.04 -0.01 0.00 0.01 0.01 -0.00 -0.02 -0.02 0.03 -0.03 -0.02 0.05 -0.04 0.04 0.00 0.01 0.00 -0.05 0.05 -0.01 0.03 -0.00 0.04 -0.09 0.03 0.01 -0.06 0.12 -0.37 -0.04 0.10 0.41 0.11 -0.01 -0.03 0.03 -0.01 0.01 0.17 -0.17 0.09 -0.04 -0.06 0.04 -0.00 0.03 0.01 0.00 -0.02 0.01 -0.07 0.13 -0.12 -0.24 0.33 -0.18 0.21 -0.26 0.22 0.05 -0.16 -0.11 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.02 0.04 -0.01 0.02 0.00 0.05 -0.07 -0.01 -0.01 0.02 0.01 0.02 -0.04 -0.04 -0.00 -0.01 -0.04 -0.04 0.04 0.01 -0.01 -0.01 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.06 -0.02 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.02 0.03 0.05 -0.08 0.04 -0.00 -0.00 -0.00 -0.04 0.06 -0.04 -0.01 0.00 -0.02 -0.00 -0.01 -0.05 0.02 -0.04 0.14 -0.00 -0.05 -0.15 -0.06 0.00 0.01 -0.02 0.00 -0.00 0.24 -0.31 0.21 0.03 0.02 -0.02 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.13 0.16 -0.08 -0.34 0.44 -0.29 0.27 -0.36 0.21 -0.02 0.07 0.05 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.00 0.01 0.00 0.02 -0.03 -0.01 -0.01 0.01 -0.00 0.03 0.03 -0.01 0.01 -0.02 -0.00 -0.02 -0.03 0.01 -0.01 0.04 -0.02 -0.00 0.01 -0.01 0.02 0.06 0.16 -0.02 -0.11 -0.13 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.14 -0.16 0.03 0.08 0.20 -0.01 0.03 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.02 -0.04 -0.03 0.01 -0.05 -0.08 -0.02 0.04 0.03 0.34 0.15 -0.03 0.01 -0.36 -0.02 0.02 -0.02 -0.07 0.03 -0.51 0.02 0.49 0.20 0.00 0.05 0.06 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.03 0.03 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.03 0.09 0.00 -0.02 -0.04 -0.16 0.22 0.06 0.05 -0.04 0.02 0.00 -0.08 -0.08 -0.02 -0.02 -0.08 -0.05 0.12 0.07 -0.02 -0.02 -0.00 0.04 -0.01 -0.02 0.01 0.02 0.04 -0.00 -0.02 -0.02 -0.01 -0.01 -0.01 -0.02 0.02 0.03 -0.01 0.00 -0.03 0.01 0.01 0.04 0.09 -0.22 -0.14 -0.01 0.01 0.04 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 0.02 0.00 -0.02 0.03 0.03 0.08 0.19 -0.02 0.09 0.02 -0.14 0.40 0.25 0.00 -0.22 -0.04 0.05 0.05 -0.01 0.02 -0.08 -0.03 -0.06 0.06 -0.01 0.07 -0.16 -0.00 0.06 0.04 0.04 -0.32 -0.40 -0.03 -0.00 0.04 -0.00 -0.00 -0.03 0.01 -0.03 -0.06 0.09 -0.23 -0.20 0.03 0.03 0.02 -0.00 0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.04 -0.01 0.01 0.01 0.03 0.01 -0.04 -0.00 0.00 0.03 -0.01 0.01 -0.03 -0.07 -0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.22 -0.25 -0.15 -0.10 0.12 0.31 0.00 -0.02 0.00 0.00 -0.01 0.01 -0.02 0.03 0.02 -0.05 -0.03 0.02 0.04 0.06 0.05 0.00 0.00 0.00 0.27 0.06 -0.22 -0.00 -0.00 -0.01 -0.09 0.03 0.11 -0.06 0.02 -0.13 -0.01 0.02 0.11 0.01 -0.04 -0.01 0.03 -0.01 0.03 -0.36 -0.03 0.34 -0.00 -0.04 0.04 -0.01 -0.03 0.01 0.01 0.07 0.05 -0.19 -0.12 0.02 0.03 0.09 0.08 0.23 -0.09 -0.39 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.02 0.04 0.04 0.00 0.01 -0.02 -0.01 0.02 0.01 0.00 -0.00 0.00 0.16 0.10 -0.11 0.08 -0.11 0.04 -0.13 -0.08 0.08 -0.04 0.11 -0.07 -0.01 0.05 -0.04 0.01 -0.02 -0.05 0.02 0.04 0.04 -0.01 -0.04 -0.03 0.04 -0.00 0.02 -0.00 -0.05 0.01 0.00 -0.04 0.05 0.01 -0.01 -0.00 0.01 0.04 0.05 -0.04 -0.05 -0.04 -0.00 0.00 -0.00 -0.02 0.00 0.02 0.01 0.00 0.01 -0.43 -0.13 -0.51 -0.19 -0.06 0.00 -0.20 -0.09 0.09 -0.07 -0.17 -0.04 -0.07 -0.02 0.17 0.03 0.19 -0.08 0.03 -0.13 0.15 0.02 -0.24 0.05 0.02 -0.00 -0.00 0.14 0.15 0.02 0.03 -0.08 -0.11 -0.01 0.01 0.06 0.00 -0.03 -0.01 0.00 0.01 0.01 0.00 -0.00 0.00 0.02 -0.01 -0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.07 -0.02 0.02 -0.06 0.00 0.01 0.05 0.01 -0.03 0.02 -0.03 0.01 0.03 -0.00 -0.02 -0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.06 -0.10 -0.10 0.05 0.07 0.04 -0.00 0.02 -0.00 -0.00 0.01 -0.01 -0.01 0.02 0.01 0.04 0.10 0.11 -0.07 -0.12 -0.11 0.00 -0.00 0.00 -0.05 0.00 0.05 -0.00 -0.00 -0.01 0.02 0.02 0.21 0.04 0.02 -0.06 0.08 0.05 0.02 0.02 0.03 0.01 0.03 0.01 -0.05 0.37 0.27 0.02 -0.01 0.04 -0.05 -0.01 0.05 -0.01 -0.00 0.03 0.01 0.48 0.39 0.06 0.12 -0.16 -0.40 -0.03 0.06 0.14 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.02 0.06 0.03 -0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.02 0.05 -0.05 -0.05 -0.03 -0.09 -0.00 -0.04 0.01 -0.01 0.11 -0.08 0.03 -0.02 -0.02 -0.00 -0.00 -0.02 0.00 0.03 0.01 0.04 0.04 0.02 -0.01 -0.00 -0.00 -0.00 -0.04 -0.01 0.01 -0.03 0.06 -0.02 0.04 0.03 -0.01 0.02 0.03 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.02 -0.01 -0.00 -0.00 -0.01 -0.01 0.57 0.00 0.61 -0.15 -0.03 -0.15 0.09 0.05 0.13 -0.02 -0.19 -0.01 0.00 0.00 0.08 -0.08 -0.09 0.03 0.01 -0.08 0.06 0.01 -0.24 0.07 0.01 0.07 0.11 -0.04 -0.01 0.04 0.04 -0.01 -0.06 -0.04 -0.08 -0.07 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.00 0.04 0.03 0.00 -0.00 -0.01 -0.01 0.06 -0.06 0.00 -0.07 0.02 0.01 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.08 0.01 -0.01 0.03 -0.05 0.00 -0.01 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.05 0.00 0.07 0.04 0.02 0.02 -0.01 -0.01 0.00 0.01 0.44 -0.07 0.01 -0.24 0.33 -0.03 -0.02 0.01 0.05 -0.33 0.49 0.00 0.49 -0.06 0.00 -0.01 -0.01 0.01 0.01 0.01 0.03 -0.00 -0.04 -0.02 -0.03 -0.03 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.01 -0.02 -0.01 -0.05 -0.01 -0.01 0.01 -0.00 0.03 -0.02 -0.01 0.02 0.06 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.12 -0.08 0.00 0.07 0.02 -0.06 -0.00 -0.02 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.01 -0.07 -0.09 -0.04 -0.01 0.03 -0.00 0.00 -0.00 0.05 0.05 0.03 -0.01 0.01 0.00 0.20 -0.01 0.13 0.03 0.01 0.02 -0.03 -0.02 -0.00 -0.01 -0.01 -0.01 0.01 -0.03 0.05 0.44 0.27 -0.10 0.01 -0.05 0.06 0.00 -0.01 0.01 0.02 -0.00 0.02 -0.08 -0.12 -0.09 -0.25 0.02 0.34 0.19 0.41 0.42 -0.01 0.02 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.03 -0.01 -0.05 -0.02 -0.01 -0.03 0.06 -0.10 -0.04 0.00 0.00 0.01 -0.00 0.01 0.00 0.02 -0.00 0.03 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.10 -0.10 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 -0.14 0.17 0.01 -0.01 0.01 0.01 0.09 0.04 0.05 0.01 0.00 0.06 0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.01 0.01 0.00 -0.01 0.01 -0.00 -0.02 0.00 0.28 0.10 0.52 0.02 0.02 0.00 0.02 -0.00 -0.03 -0.01 -0.03 -0.03 -0.22 0.57 0.39 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.03 -0.04 -0.08 0.08 0.00 0.03 -0.03 0.01 0.01 0.01 0.03 0.02 0.02 0.05 -0.02 0.04 0.00 0.01 -0.03 0.00 0.00 0.06 -0.03 -0.03 -0.02 0.02 0.00 0.02 0.02 -0.01 0.01 -0.04 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.03 0.00 0.00 -0.02 0.03 0.02 -0.07 -0.06 0.02 0.01 -0.01 0.02 0.01 -0.00 -0.00 0.04 -0.02 -0.01 -0.01 -0.00 0.02 -0.01 0.02 0.03 0.07 0.21 0.48 0.25 0.15 -0.45 -0.17 -0.09 0.00 0.06 0.01 -0.00 0.06 -0.14 -0.01 -0.00 0.02 0.03 -0.14 0.21 -0.00 -0.35 0.03 -0.05 -0.16 -0.26 0.11 0.07 -0.02 0.07 0.00 -0.07 -0.03 -0.06 -0.06 0.02 0.02 0.04 -0.00 0.00 0.00 -0.00 0.03 -0.02 -0.00 -0.01 -0.01 -0.03 0.03 0.00 0.01 -0.01 0.00 0.01 0.00 0.01 0.01 0.01 0.01 -0.01 0.01 -0.00 0.00 -0.02 0.00 0.00 0.04 -0.02 -0.01 -0.01 0.01 -0.01 -0.05 -0.05 0.01 0.01 0.06 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.02 0.01 0.01 -0.03 -0.02 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 -0.07 0.04 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.02 0.03 0.11 0.17 0.09 0.05 -0.17 -0.06 -0.02 -0.03 -0.45 -0.04 0.03 -0.16 0.40 0.00 0.01 0.00 -0.04 0.20 -0.42 0.01 0.51 0.01 -0.01 -0.06 -0.09 0.04 0.03 -0.01 0.02 0.00 -0.01 -0.01 -0.03 -0.03 0.00 0.02 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 0.00 -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 -0.01 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 0.02 -0.01 -0.03 0.01 0.05 -0.00 0.00 -0.00 -0.02 -0.04 -0.05 -0.00 -0.00 -0.00 0.02 -0.00 -0.01 -0.02 -0.01 -0.00 0.02 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.26 0.18 -0.03 0.00 -0.01 0.01 0.00 -0.01 -0.00 0.00 0.01 0.02 0.30 0.20 -0.05 -0.34 0.05 0.50 -0.16 -0.41 -0.44 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.06 -0.02 -0.09 0.06 0.01 0.08 -0.08 0.07 -0.01 0.03 0.00 0.00 0.00 0.02 -0.01 0.02 0.01 0.06 -0.00 -0.01 0.01 -0.04 -0.01 0.03 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.04 -0.05 -0.02 0.01 -0.00 -0.02 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.03 0.05 0.02 0.02 0.06 0.04 0.07 0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.26 0.22 0.64 0.11 0.06 -0.03 0.07 0.00 -0.07 -0.00 -0.00 -0.01 0.06 -0.44 -0.44 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.01 0.05 -0.02 0.03 -0.03 0.01 -0.02 0.02 -0.02 -0.01 0.10 0.00 -0.02 0.04 0.06 -0.06 -0.06 0.00 0.00 -0.01 -0.02 0.02 -0.15 -0.04 0.15 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.08 -0.03 0.04 -0.06 -0.04 0.01 0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.02 0.03 0.02 0.05 -0.01 -0.08 0.07 0.04 -0.02 0.00 -0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 0.36 0.03 -0.08 -0.22 -0.11 -0.03 0.07 0.01 -0.03 -0.02 0.08 -0.01 -0.02 0.05 -0.07 -0.11 -0.09 0.03 -0.00 0.02 -0.02 -0.00 0.03 -0.01 -0.07 -0.03 -0.13 0.56 0.32 -0.16 0.26 0.02 -0.28 0.00 -0.01 -0.02 -0.02 0.11 0.11 0.00 0.00 0.00 0.01 -0.12 0.07 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 -0.02 -0.00 0.02 0.01 -0.05 0.10 -0.00 -0.12 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.07 -0.06 -0.00 0.08 -0.03 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.02 0.29 -0.18 0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.02 -0.10 -0.05 -0.03 -0.01 0.03 0.01 -0.01 -0.01 -0.63 0.12 0.03 -0.39 0.47 -0.02 -0.02 0.01 0.02 -0.00 0.10 -0.00 0.01 -0.05 -0.01 -0.00 -0.01 0.08 0.04 -0.02 0.03 0.00 -0.04 0.00 0.00 -0.00 -0.00 0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.06 -0.03 0.02 -0.01 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.20 0.09 -0.08 -0.06 0.07 -0.01 -0.07 -0.03 0.04 -0.02 -0.12 0.10 -0.02 -0.03 -0.06 0.01 -0.04 0.01 0.01 -0.03 0.01 0.02 0.02 0.00 0.02 0.02 0.01 0.00 0.06 -0.00 -0.00 0.01 -0.05 0.00 0.01 0.01 0.01 0.02 0.01 -0.01 0.00 0.02 -0.00 0.03 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.31 0.23 0.72 -0.14 -0.06 -0.01 -0.10 -0.07 -0.01 -0.02 0.10 0.02 -0.04 0.05 -0.15 0.16 0.13 -0.01 -0.01 0.09 -0.06 -0.01 0.10 -0.06 -0.01 -0.01 -0.02 -0.21 -0.12 0.04 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.04 -0.02 0.04 0.01 0.01 0.03 0.02 -0.04 -0.02 -0.00 -0.06 0.03 0.05 0.04 -0.01 -0.01 0.03 -0.02 -0.00 0.04 -0.03 -0.11 -0.10 -0.01 -0.00 0.02 -0.00 -0.00 0.01 -0.00 0.07 0.01 -0.07 -0.04 -0.01 0.04 -0.00 -0.02 -0.00 0.00 -0.00 0.02 -0.01 0.02 0.01 0.01 0.01 0.01 0.02 0.03 0.02 -0.00 -0.01 -0.00 -0.01 0.02 0.04 -0.05 0.04 -0.03 0.07 0.03 -0.12 -0.03 -0.03 0.02 -0.08 -0.04 -0.11 -0.00 -0.07 -0.00 0.01 -0.01 0.04 0.57 0.42 -0.02 0.01 -0.04 0.04 0.00 -0.03 0.02 -0.02 0.00 -0.03 -0.39 -0.25 0.07 0.18 0.01 -0.19 -0.07 -0.13 -0.13 -0.03 -0.11 -0.18 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.07 0.01 -0.09 -0.08 -0.01 -0.11 -0.08 0.12 0.03 -0.01 0.02 -0.01 0.03 0.00 -0.01 0.01 -0.02 0.03 0.00 -0.01 0.01 -0.05 -0.04 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.04 -0.00 -0.05 -0.03 -0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 -0.04 -0.00 -0.01 0.00 0.01 0.02 0.01 0.00 0.00 0.00 0.00 -0.00 0.02 0.03 0.18 -0.13 0.08 0.14 -0.03 -0.11 0.02 0.02 -0.00 0.27 0.11 0.18 -0.00 0.01 0.00 -0.00 0.01 -0.02 0.28 0.21 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.10 0.03 0.18 -0.19 -0.12 0.03 0.08 0.01 -0.08 -0.04 -0.08 -0.08 0.11 0.35 0.58 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 -0.01 0.08 -0.09 0.03 -0.07 0.04 -0.05 -0.08 0.05 -0.04 -0.02 -0.12 0.06 0.06 0.04 -0.01 0.02 0.07 -0.02 -0.00 0.07 -0.07 -0.06 -0.15 -0.17 0.00 0.05 -0.00 -0.00 0.01 -0.00 -0.13 0.03 0.21 0.15 0.10 -0.02 -0.00 -0.03 0.00 0.00 0.00 0.04 0.04 0.00 0.06 0.16 0.10 -0.04 -0.09 0.02 0.14 -0.00 -0.03 -0.02 -0.04 -0.12 -0.14 0.05 -0.05 0.01 -0.38 0.12 0.10 0.02 -0.07 0.13 -0.24 -0.11 -0.24 -0.00 -0.18 0.00 0.01 -0.02 0.06 -0.14 -0.09 0.01 0.01 -0.09 0.10 0.01 -0.03 0.04 0.09 0.06 0.19 -0.00 -0.00 -0.02 0.16 -0.02 -0.21 0.09 0.21 0.22 0.03 0.10 0.15 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.05 -0.09 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.05 -0.00 0.06 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.05 0.07 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.04 -0.02 -0.01 -0.05 -0.02 -0.02 0.02 0.52 -0.02 0.04 -0.28 0.49 0.01 0.01 0.00 -0.05 0.20 -0.40 -0.01 -0.42 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.01 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 0.02 0.03 -0.12 0.11 -0.07 0.08 -0.05 0.04 0.10 -0.05 0.07 -0.05 0.07 -0.04 0.06 -0.03 -0.01 -0.01 -0.07 0.02 0.01 -0.01 0.09 -0.06 -0.11 -0.08 -0.00 -0.07 -0.01 -0.01 0.01 -0.04 -0.06 0.01 0.09 0.07 0.05 0.00 -0.00 0.03 -0.04 -0.00 -0.04 -0.03 -0.06 -0.00 -0.08 0.09 0.05 -0.02 -0.04 0.02 0.08 0.01 0.05 0.06 -0.02 -0.06 -0.06 -0.04 0.04 0.00 0.23 -0.08 -0.17 -0.05 0.05 -0.14 0.56 0.25 0.39 0.01 0.11 -0.01 -0.00 -0.02 -0.01 0.07 0.06 -0.00 -0.01 0.04 -0.07 -0.01 0.00 -0.03 -0.11 -0.05 -0.21 -0.10 -0.07 0.01 0.13 -0.01 -0.17 0.03 0.07 0.07 -0.02 -0.09 -0.12 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.02 -0.01 0.11 -0.08 0.06 -0.05 0.04 -0.02 -0.07 0.02 -0.06 -0.01 -0.07 -0.01 -0.01 -0.01 0.01 -0.03 0.03 -0.03 0.05 0.24 0.31 0.02 0.03 0.02 -0.01 -0.27 -0.06 -0.03 0.09 -0.28 0.01 -0.00 -0.02 -0.01 -0.01 -0.00 -0.03 0.05 -0.24 -0.01 -0.25 -0.04 0.04 0.01 0.06 -0.02 -0.02 0.00 0.01 -0.01 -0.02 0.04 0.19 0.34 0.01 0.01 0.02 0.01 -0.02 -0.01 -0.06 -0.00 0.01 0.19 0.06 0.15 -0.21 -0.12 -0.23 -0.00 0.15 -0.08 0.02 -0.20 0.23 -0.03 -0.02 0.00 -0.00 -0.06 -0.07 -0.01 -0.10 -0.04 0.07 0.04 0.13 0.04 0.02 -0.00 -0.05 0.00 0.06 -0.00 -0.01 -0.01 -0.00 0.04 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.02 0.10 -0.00 0.09 -0.01 0.03 0.03 -0.08 0.02 -0.08 -0.04 0.14 -0.03 -0.01 -0.04 0.02 -0.14 -0.07 -0.07 0.00 -0.07 0.02 -0.00 -0.02 -0.02 -0.00 -0.01 -0.00 0.00 -0.03 0.03 -0.01 -0.00 0.00 0.02 0.01 -0.00 0.00 0.01 0.03 -0.00 0.03 -0.02 0.08 -0.03 0.07 0.02 0.01 0.00 -0.02 0.00 0.02 -0.00 0.01 -0.02 -0.00 -0.01 -0.01 -0.03 -0.03 -0.07 0.39 -0.14 -0.23 0.65 0.35 0.22 0.14 0.04 0.02 0.00 0.07 -0.00 -0.01 0.04 -0.10 0.01 0.01 -0.00 -0.01 0.07 -0.08 -0.00 0.02 -0.03 0.06 -0.06 0.02 -0.06 -0.04 0.01 0.02 -0.01 -0.03 -0.00 -0.00 -0.00 -0.04 0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.04 -0.01 -0.01 -0.01 -0.02 -0.03 0.02 -0.01 0.02 0.01 -0.07 0.05 0.05 0.01 -0.03 -0.11 -0.02 -0.05 -0.01 0.04 -0.03 -0.01 0.02 0.02 0.00 0.03 -0.01 -0.00 0.00 -0.01 0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.01 -0.05 0.03 -0.03 -0.02 -0.02 -0.00 0.02 0.00 -0.02 0.00 -0.01 0.01 0.01 0.01 0.01 0.01 0.03 0.04 -0.43 0.12 0.28 0.38 0.12 0.25 0.54 0.24 0.21 -0.01 -0.07 -0.00 -0.00 -0.04 0.07 -0.00 0.01 -0.00 0.00 -0.03 0.00 0.00 -0.09 0.02 -0.00 0.09 0.11 0.08 0.05 -0.02 -0.02 0.01 0.03 0.01 0.01 0.01 0.03 -0.10 -0.07 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.07 -0.10 -0.02 -0.06 -0.06 -0.14 0.08 -0.02 0.07 0.00 0.07 -0.03 -0.05 -0.01 0.04 -0.00 0.02 0.02 0.00 -0.03 0.02 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.02 -0.01 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.01 0.01 -0.00 0.00 -0.01 -0.14 0.07 -0.11 0.02 0.02 0.01 -0.02 -0.00 0.02 -0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.05 0.10 0.18 0.39 -0.11 -0.24 0.26 0.11 0.17 -0.36 -0.17 -0.19 -0.00 0.05 0.00 -0.01 0.03 -0.05 -0.02 -0.02 0.00 -0.00 0.03 -0.03 -0.00 0.04 -0.01 0.00 0.27 0.34 -0.08 -0.05 0.02 0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.12 -0.27 -0.17 0.00 0.00 0.00 0.00 0.01 0.02 -0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.04 0.01 0.04 -0.03 0.02 0.02 -0.02 -0.01 -0.02 -0.02 -0.08 -0.16 0.01 0.00 0.00 0.01 -0.13 0.13 -0.00 0.17 -0.05 -0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.01 0.17 -0.08 0.01 -0.15 0.11 0.00 -0.01 -0.01 0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.07 -0.11 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 0.00 -0.04 0.04 0.00 0.02 0.10 0.05 0.05 0.03 0.43 0.14 0.04 -0.08 0.46 -0.02 -0.02 0.00 0.05 -0.07 0.41 0.02 0.40 0.13 0.01 0.00 0.02 -0.04 -0.03 0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.01 0.09 0.02 0.03 0.07 -0.01 -0.02 -0.04 -0.02 0.01 -0.01 -0.21 0.13 -0.09 0.22 -0.10 -0.12 0.07 -0.00 -0.02 0.02 -0.06 0.00 -0.06 -0.01 -0.01 -0.00 -0.05 0.02 -0.00 0.01 0.02 0.01 0.03 0.05 -0.05 -0.03 0.02 -0.00 0.04 0.00 -0.00 -0.03 -0.01 0.01 -0.03 -0.03 -0.05 -0.05 -0.01 0.04 0.02 -0.02 -0.00 0.01 -0.02 0.02 0.01 -0.01 0.01 0.03 0.04 -0.45 0.06 0.38 -0.04 -0.13 0.04 -0.46 -0.04 0.07 0.03 0.18 0.01 0.01 0.04 -0.04 0.15 0.14 -0.02 -0.00 0.05 -0.00 0.00 0.12 -0.01 0.06 0.02 0.10 0.23 0.15 -0.05 0.03 0.03 0.00 0.05 0.09 0.07 0.03 -0.09 -0.07 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.03 0.17 0.22 -0.01 -0.06 -0.09 -0.06 0.03 -0.04 0.06 -0.05 0.01 -0.06 0.03 0.03 0.00 -0.03 -0.11 -0.00 0.02 0.01 0.01 0.00 0.01 -0.00 0.02 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.01 -0.00 -0.02 -0.00 0.00 0.01 -0.00 0.04 -0.13 -0.10 0.02 0.01 -0.00 -0.01 -0.01 0.01 0.00 0.00 0.02 -0.00 0.00 0.00 0.01 0.04 0.06 0.12 -0.01 -0.10 -0.35 -0.47 0.04 -0.08 0.26 0.46 -0.01 -0.07 -0.01 -0.01 -0.01 -0.02 -0.04 -0.04 0.00 -0.00 -0.02 -0.01 -0.00 -0.06 -0.01 0.19 0.01 0.25 -0.07 -0.04 0.01 -0.00 -0.01 -0.01 -0.02 -0.03 -0.03 0.05 -0.19 -0.16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.01 0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.01 0.01 -0.01 0.03 0.03 -0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.07 -0.10 -0.07 0.00 0.00 0.00 0.00 0.00 -0.00 0.10 0.05 -0.03 -0.01 0.05 0.08 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.09 -0.02 0.08 0.11 0.03 -0.09 -0.00 -0.00 -0.00 -0.05 -0.09 -0.09 0.00 0.00 0.01 0.16 -0.01 -0.14 -0.03 0.06 -0.09 0.08 -0.03 -0.07 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.01 0.05 0.10 0.00 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.00 0.02 0.23 0.21 0.06 -0.26 0.10 0.46 0.15 0.41 0.48 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 -0.05 -0.07 0.01 0.02 0.04 0.02 -0.01 0.02 0.01 0.01 -0.01 -0.01 0.01 0.01 0.02 0.03 -0.05 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.04 0.02 -0.00 0.00 0.01 0.01 0.00 -0.01 -0.00 0.01 -0.00 -0.01 -0.01 -0.01 -0.00 -0.03 -0.04 0.08 -0.01 -0.04 0.12 -0.44 0.55 -0.35 0.26 0.50 0.00 0.02 -0.00 -0.00 0.01 -0.02 -0.01 -0.01 0.01 -0.00 0.01 -0.01 -0.00 0.02 -0.00 -0.05 0.01 -0.05 -0.00 0.01 0.01 -0.03 0.01 0.05 0.01 0.04 0.04 -0.03 0.08 0.07 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.01 0.08 -0.01 -0.05 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.13 0.00 0.14 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.08 -0.11 0.10 0.08 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.15 0.11 0.00 0.04 -0.04 -0.11 -0.00 0.00 -0.00 -0.09 -0.04 0.05 0.00 0.00 0.00 -0.09 0.04 0.10 -0.01 0.02 -0.03 -0.01 -0.02 -0.03 0.00 0.02 -0.00 0.00 0.01 -0.02 -0.46 -0.29 0.08 -0.00 0.01 -0.01 -0.00 0.02 -0.00 0.00 -0.00 -0.01 -0.46 -0.29 0.09 -0.29 0.01 0.35 -0.12 -0.07 0.03 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.08 -0.00 -0.11 -0.00 -0.09 -0.10 -0.09 -0.04 -0.17 0.01 -0.02 0.01 -0.01 0.01 0.01 0.02 -0.01 0.01 -0.00 0.03 -0.02 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 -0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.00 -0.03 -0.01 0.15 0.05 0.27 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 -0.02 0.00 -0.00 -0.00 0.02 0.16 0.22 0.01 0.00 -0.01 0.01 -0.07 0.07 0.06 0.08 0.16 0.00 0.08 -0.01 -0.00 0.05 -0.06 0.01 0.00 -0.00 -0.01 0.05 -0.07 0.00 0.08 -0.01 -0.11 -0.29 -0.50 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.12 -0.43 -0.35 -0.00 -0.00 -0.00 0.00 -0.03 0.02 -0.00 -0.00 -0.01 0.01 0.01 0.02 0.00 0.01 0.01 0.01 0.01 0.02 0.01 -0.06 0.03 -0.01 0.01 0.01 -0.01 0.00 -0.00 -0.01 0.15 -0.08 0.00 -0.00 -0.00 -0.01 -0.11 -0.05 0.01 -0.02 0.12 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.04 0.16 -0.01 -0.16 -0.04 -0.02 -0.01 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.16 -0.09 0.00 0.00 0.00 -0.00 -0.02 -0.03 -0.04 0.01 -0.01 -0.02 0.03 -0.04 0.08 -0.00 -0.04 0.01 0.43 -0.07 -0.04 0.28 -0.39 0.01 0.00 -0.00 -0.04 0.25 -0.37 -0.00 0.44 -0.06 0.02 0.03 0.07 0.01 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.05 0.04 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 0.01 0.00 0.00 0.00 0.02 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.08 -0.20 -0.20 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.04 0.08 0.17 0.13 0.16 0.09 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.08 -0.13 -0.12 0.02 -0.13 -0.22 -0.00 -0.01 -0.01 0.09 0.25 0.29 -0.00 0.00 0.00 0.12 -0.01 -0.10 0.00 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.28 -0.12 0.15 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.11 -0.02 -0.16 -0.25 -0.10 0.14 -0.16 -0.36 -0.38 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 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 0.02 0.02 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.04 -0.17 -0.29 0.01 -0.00 -0.01 0.02 0.20 0.13 0.03 -0.00 0.26 -0.01 0.00 0.02 -0.01 -0.00 0.01 -0.03 -0.04 -0.27 -0.02 -0.19 -0.17 0.00 -0.00 0.00 0.01 0.00 -0.01 0.01 -0.00 -0.02 0.05 0.21 0.37 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.02 0.01 0.00 0.01 0.00 -0.00 0.01 -0.30 0.15 -0.02 0.29 -0.24 0.01 0.01 0.01 0.01 -0.28 0.13 -0.02 0.19 -0.20 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.02 -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 0.04 0.01 -0.03 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.19 -0.06 0.14 0.00 0.01 0.01 0.00 -0.00 0.01 0.20 0.02 -0.21 0.29 0.15 -0.11 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.25 -0.13 0.09 -0.23 -0.03 0.22 0.00 0.01 0.02 0.12 0.05 -0.07 -0.00 0.00 0.00 0.01 0.03 0.03 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.36 -0.30 -0.04 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.28 0.22 0.02 0.15 -0.10 -0.34 0.13 0.02 -0.11 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 0.04 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.21 0.10 -0.00 -0.00 -0.00 -0.00 0.31 -0.07 -0.02 0.21 -0.22 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 -0.19 0.19 0.00 -0.28 0.07 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.16 -0.08 0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.00 0.00 -0.00 -0.01 0.01 -0.03 0.00 0.01 -0.02 -0.41 -0.06 0.04 -0.13 0.40 -0.00 -0.00 0.00 -0.04 0.06 -0.30 0.01 0.32 0.08 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.03 0.06 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.04 0.01 0.29 -0.34 -0.31 -0.14 0.72 -0.40 0.00 -0.00 0.00 0.00 0.00 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 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.08 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 0.12 0.98 -0.16 0.03 -0.03 -0.03 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 0.04 -0.08 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 -0.01 -0.45 0.51 0.49 -0.08 0.46 -0.26 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 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 -0.01 -0.01 -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 0.04 0.02 0.00 0.00 0.00 -0.05 -0.02 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 -0.00 -0.00 -0.00 -0.00 -0.04 0.09 0.18 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 0.09 0.19 -0.41 -0.45 -0.23 0.56 0.18 -0.37 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 -0.07 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 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 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.01 -0.22 0.06 0.80 0.43 0.00 -0.00 -0.00 0.01 0.11 0.06 -0.04 -0.01 -0.32 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -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 -0.08 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.12 0.02 0.87 0.02 0.22 0.12 0.00 -0.01 -0.01 -0.03 -0.34 -0.18 -0.01 -0.00 -0.06 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.03 -0.03 -0.04 -0.02 0.00 -0.00 0.00 -0.04 -0.01 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 -0.02 -0.00 -0.00 -0.00 0.07 -0.16 -0.33 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 0.16 0.33 0.38 0.43 0.22 0.46 0.15 -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 -0.00 -0.00 0.00 0.01 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.03 -0.05 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.02 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 -0.13 0.28 0.58 -0.00 -0.02 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.11 0.29 0.61 0.13 0.14 0.07 -0.18 -0.06 0.11 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.07 -0.04 -0.00 0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.05 0.00 0.39 0.00 0.03 0.02 0.00 -0.00 -0.00 0.06 0.79 0.41 0.02 0.00 0.18 0.00 -0.00 0.00 -0.01 0.02 0.03 -0.00 -0.01 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 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 -0.03 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.00 -0.08 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.09 0.02 0.27 0.14 -0.04 0.08 0.16 -0.01 -0.13 -0.07 0.10 0.01 0.88 -0.00 0.00 -0.00 0.03 -0.07 -0.15 0.07 0.08 0.04 0.08 0.03 -0.06 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 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 0.01 -0.02 -0.05 -0.00 -0.01 -0.00 0.00 0.00 0.02 -0.00 0.00 -0.00 -0.01 0.02 0.04 -0.02 -0.02 -0.01 -0.00 -0.00 0.00 -0.03 -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 0.01 0.00 0.04 -0.01 -0.08 -0.04 -0.11 0.25 0.51 0.01 0.07 0.03 -0.03 -0.00 -0.26 0.00 -0.00 -0.00 0.09 -0.24 -0.50 0.23 0.26 0.13 0.28 0.09 -0.19 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.03 -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 -0.06 0.03 -0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.29 -0.29 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.68 -0.36 0.48 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.06 -0.06 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 -0.03 0.02 -0.02 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 -0.63 0.65 -0.05 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.31 -0.16 0.22 17 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 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 17 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 18.99840 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 329.07312 0.99915 0.04112 -0.00375 -0.04109 0.99912 0.00818 0.00408 -0.00802 0.99996 asymmetric 1 0.01360 0.01118 0.00822 0.28344 0.23296 0.17130 707489.9 28.96 40.58 48.51 60.84 78.33 114.85 136.12 140.52 206.42 241.74 285.56 302.73 352.38 372.47 479.29 489.95 536.63 578.90 596.72 610.10 614.32 648.33 661.56 713.67 763.49 806.13 838.80 913.11 930.47 937.87 966.16 995.36 1017.80 1062.69 1069.59 1099.58 1109.47 1195.09 1197.13 1210.98 1229.95 1239.89 1268.82 1275.13 1294.42 1322.73 1387.53 1394.44 1399.78 1414.76 1442.35 1444.54 1483.07 1494.63 1511.59 1529.50 1542.55 1589.54 1619.70 1656.83 1669.40 1695.25 1700.96 1718.15 1763.42 1776.02 1787.49 1821.95 1874.21 1878.11 1897.84 1903.51 1907.67 1911.95 1965.02 1981.77 2000.38 2067.28 2074.21 2088.56 2115.63 2133.85 2169.59 2215.40 2220.59 2315.96 2350.92 2355.70 2372.91 4411.84 4460.30 4495.66 4564.51 4575.68 4578.97 4584.80 4603.55 4606.65 4608.79 4608.95 4673.52 4681.06 0.269469 0.288203 0.289147 0.219336 -1455.161636 -1455.142902 -1455.141958 -1455.211768 180.850 72.087 146.928 0.000 0.000 0.000 0.889 2.981 43.268 0.889 2.981 34.607 179.072 66.125 69.053 1 0.593 1.986 6.621 2 0.593 1.984 5.952 3 0.594 1.983 5.598 4 0.595 1.980 5.149 5 0.596 1.976 4.649 6 0.600 1.963 3.895 7 0.603 1.953 3.562 8 0.603 1.951 3.500 9 0.616 1.910 2.757 10 0.625 1.882 2.458 11 0.637 1.842 2.147 12 0.643 1.825 2.040 13 0.660 1.771 1.767 14 0.668 1.748 1.669 15 0.715 1.609 1.245 16 0.720 1.594 1.210 17 0.744 1.528 1.068 18 0.768 1.465 0.954 19 0.778 1.438 0.910 20 0.786 1.418 0.878 21 0.789 1.412 0.869 22 0.809 1.360 0.794 23 0.818 1.339 0.767 24 0.852 1.259 0.668 25 0.886 1.182 0.586 26 0.916 1.117 0.523 27 0.940 1.068 0.480 0.114603e+24 23.059197 53.095764 0.598521e+08 7.777079 17.907387 0.100000e+01 0.000000 0.000000 0.234635e+09 8.370392 19.273541 0.816067e+07 6.911726 15.914837 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1455.4311048 2.51E-9 6.481E-6 0.2694687 0.2882026 -1455.1429022 -1455.141958 -1455.2117683 -0.6785152,-0.6589064,1.3374215,2.5987112,-3.0417058,-3.9993831 C01 [X(C17H13Cl1F1N3O1)] -0.6076319 -1.0768976 -0.6863407 -0.6492131 -0.0737289 -0.2039762 -0.0649013 -0.1088016 -0.0045672 -0.2138195 0.0020164 -0.1626379 -0.7288821 0.5169959 0.4124033 0.4616447 -0.5459017 -0.3315571 0.4586325 -0.4128485 -0.5360597 -0.4673497 -0.0844384 -0.147477 -0.0669548 -0.5369471 -0.0222183 -0.0015978 -0.0093085 -0.7722899 -0.2842023 -0.1390677 -0.1397129 -0.1628423 -0.1135262 -0.1524126 -0.2861387 -0.1790611 -0.4927212 -0.3089767 0.0291859 -0.0765592 0.2282657 -0.234219 0.2626435 -0.0266052 0.1089979 -0.2065322 -0.4226711 -0.0085831 -0.1096854 -0.1341321 -0.5269539 -0.1167513 -0.2151099 -0.1192069 -0.4736095 0.4133144 -0.0329894 0.0355103 0.0243108 0.5005941 0.1097156 -0.1466628 0.197714 0.2970909 0.2249071 0.0201188 -0.0158996 -0.0081597 0.3066717 -0.046969 -0.059269 -0.2195472 0.3718223 0.3822174 0.2122629 0.0583596 0.1232384 0.1242078 0.0455789 0.3125292 0.1923827 0.4043624 -0.1290168 -0.0811034 0.0011343 -0.0657277 -0.0981009 -0.0084452 -0.0429313 0.0673926 -0.1024312 -0.1892329 0.1466585 -0.0969326 0.0381027 0.0537832 -0.0223852 -0.1146172 -0.0626432 -0.0830214 0.0299417 -0.0888335 0.0427687 -0.0996895 -0.0454625 0.0202505 0.0200123 -0.0283323 0.0671476 0.0109472 -0.0427954 -0.0296385 -0.0475074 -0.0679215 0.0257737 0.0025624 0.0249758 0.0405406 0.8662806 0.059537 0.3266174 0.0995625 -0.0304005 0.0150315 0.3499588 -0.0058895 0.1468905 -0.0217689 -0.0289308 0.0457527 0.0015381 -0.0967667 -0.048199 0.0060957 -0.0154835 -0.032518 -0.0435718 -0.0364433 0.039978 -0.0220609 -0.1098684 -0.0252143 0.1810914 -0.1340779 -0.162324 -0.2052381 0.0857677 0.1051052 0.0583841 -0.1652245 -0.0560101 -0.0463595 0.045319 0.0406431 0.2604068 0.0372086 0.2229291 -0.0304907 0.1028997 0.020385 0.3870374 0.1179797 0.4516946 -0.2401436 -0.0496912 -0.0078731 -0.0405485 -0.0831929 -0.0549629 -0.0166508 -0.0600544 0.0033446 0.0733539 0.0201245 0.0734829 0.0193745 -0.1048321 -0.02837 0.0472591 -0.0205627 -0.0515895 0.7688307 -0.5775263 -0.4315547 -0.5261799 0.5504481 0.360552 -0.4655759 0.4238651 0.6081983 0.0400043 0.0427354 -0.0387312 0.0331575 -0.0768649 -0.0821181 0.0157404 -0.0477495 0.0096725 0.0662315 -0.1153234 0.0950064 -0.0466197 0.4786563 0.0319433 0.0802392 0.0098304 0.185116 -0.069416 0.0212902 0.0460461 0.0391675 -0.0350153 0.0318946 0.0691118 0.0439962 0.0335699 0.023651 -0.0568961 -0.0540315 -0.0162981 -0.0209474 0.0608285 -0.0356282 0.0058685 0.0413806 -0.0623582 0.0577247 0.0429839 0.0391874 0.012386 -0.103776 -0.0242006 -0.0609272 0.004349 0.0910148 0.0104332 -0.0023826 0.0058528 0.1257603 -0.0325714 -0.0094948 -0.008428 -0.0302074 0.0457272 0.0789143 -0.0295857 0.0821799 0.0972264 0.0159659 -0.0420542 0.0216997 0.048481 0.072424 0.0301529 -0.0192763 0.0232843 0.115991 0.0728433 -0.0255775 0.0537018 0.0333566 0.0276326 0.0872631 -0.0328531 0.0761898 0.0913582 0.0076457 -0.0398819 0.0159584 0.0647644 0.097617 0.0326299 -0.017661 0.0345378 0.116281 -0.0037192 0.0013318 -0.0228385 -0.0213124 0.1939336 0.0330586 -0.0179122 0.0222072 0.0273545 -0.0373792 -0.0394209 -0.0363917 0.0721702 0.070899 0.0044624 -0.0430976 -0.0014879 0.1013366 0.0477544 -0.0321499 0.0670287 0.0154749 -0.0607032 -0.0446882 -0.054259 -0.0168317 0.1093832 0.0253705 -0.0548502 0.023321 0.06714 -0.0052173 -0.0751211 0.0398134 -0.0624692 0.0721478 0.0613787 0.0435042 0.0715336 0.047775 0.1286268 0.0096355 -0.0187921 0.0027161 0.0144613 -0.0379297 -0.0365105 -0.0502308 0.0722693 233.9734193|3.9565297|212.808335|13.2649821|-4.9751147|205.3714922 -0.000004350 0.000000615 -0.000001814 -0.000001613 0.000002576 0.000001620 -0.000005430 0.000001555 -0.000010348 -0.000011391 0.000001668 0.000013235 0.000014300 -0.000003776 -0.000006121 -0.000000260 0.000003088 -0.000019533 0.000006580 -0.000017512 -0.000005861 0.000010975 0.000019348 0.000005170 0.000004319 -0.000004082 -0.000021532 -0.000006734 0.000006507 0.000003003 -0.000006336 -0.000007991 0.000012974 0.000000778 0.000002512 0.000000789 0.000003242 -0.000000251 -0.000001357 0.000000697 -0.000001581 -0.000003019 -0.000004069 -0.000000568 0.000001698 0.000001623 -0.000001782 -0.000000850 -0.000002602 0.000002977 -0.000003226 0.000007588 0.000012010 0.000019232 -0.000005937 0.000001908 -0.000006007 -0.000002088 -0.000001992 0.000005380 0.000010025 -0.000006392 -0.000003572 0.000002893 0.000006150 -0.000008014 -0.000005797 -0.000013611 0.000010561 -0.000000709 -0.000002941 0.000001819 -0.000004908 0.000000920 0.000009829 -0.000002328 -0.000000429 0.000003781 0.000002705 -0.000001523 0.000001949 0.000000245 0.000000054 -0.000002508 0.000003358 0.000000586 0.000001331 0.000000454 0.000001508 0.000003869 -0.000003138 0.000001397 -0.000000425 -0.000005563 -0.000001355 -0.000003465 -0.000000059 0.000000425 0.000000336 0.000001568 0.000000825 0.000000995 0.000001280 0.000000138 0.000000919 0.000000680 -0.000000984 -0.000000840 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 8-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RR/gas/CONF5/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction epoxiconazole_RR CONF5 gas Redundant internal coordinates found in file. (old form). 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 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 2055.2020360186 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0432048562 0.000000 7.243659 0.000000 4.464456 6.391394 0.000000 4.345806 6.360951 3.731765 0.000000 5.386898 5.924516 4.675460 1.358571 0.000000 4.459240 7.013545 5.665605 2.193647 2.264093 0.000000 3.841790 5.612495 1.436350 2.482022 3.377507 4.336197 0.000000 3.046020 6.495030 1.433938 3.465844 4.594285 5.000807 1.482957 0.000000 4.486875 6.434081 2.454137 1.453102 2.449251 3.609251 1.526501 2.591126 0.000000 4.313311 4.115500 2.495415 3.033754 3.412883 4.562328 1.497080 2.582656 2.574263 0.000000 2.740532 6.242357 2.495603 4.590585 5.600482 5.780286 2.596624 1.490178 3.937700 3.017973 0.000000 5.597001 3.621571 2.948249 4.133384 4.263389 5.771104 2.506891 3.540869 3.484194 1.394788 3.846593 0.000000 3.939556 3.620949 3.699245 3.180108 3.355298 4.015973 2.508984 3.319570 3.331787 1.397148 3.420026 2.414023 0.000000 1.766699 6.569202 3.776165 4.975789 5.969844 5.639067 3.535676 2.511870 4.692112 3.799493 1.396712 4.808571 3.691724 0.000000 4.028230 6.122771 2.874966 5.665178 6.550018 7.004342 3.371724 2.514161 4.845085 3.476188 1.396921 3.819106 4.041943 2.394771 0.000000 6.405442 2.359023 4.309640 5.085878 4.930946 6.414669 3.790393 4.769213 4.699883 2.420389 4.806015 1.392768 2.793999 5.573340 4.622034 0.000000 5.011021 2.359572 4.857008 4.339115 4.162788 4.881899 3.790467 4.605343 4.585376 2.420647 4.469478 2.793593 1.391252 4.637327 4.809493 2.430634 0.000000 3.684051 6.983633 4.498435 1.352779 2.213715 1.320015 3.271879 3.811591 2.534769 3.839889 4.741438 5.116646 3.610544 4.757246 5.997929 5.993448 4.761148 0.000000 2.719280 6.792809 4.925595 6.256861 7.149783 6.742506 4.772845 3.799435 6.019055 4.768441 2.436199 5.595424 4.497019 1.389998 2.787966 6.120305 5.128776 5.994468 0.000000 4.533510 6.354154 4.262922 6.819199 7.642056 7.925893 4.646723 3.794554 6.136595 4.507551 2.425348 4.759633 4.785685 2.767252 1.391393 5.256405 5.281192 7.024396 2.414087 0.000000 6.130348 1.355554 5.070334 5.139609 4.860121 6.007523 4.256944 5.172156 5.118362 2.759949 5.039955 2.386597 2.386182 5.474064 5.039195 1.385972 1.386334 5.814963 5.891381 5.481472 0.000000 4.017112 6.687071 5.115484 7.073521 7.906925 7.812186 5.224887 4.295816 6.636082 5.064601 2.805690 5.569659 4.985356 2.398968 2.412223 5.973767 5.430365 7.023369 1.392837 1.393609 5.891987 0.000000 5.376153 6.352357 5.681632 2.091225 1.321981 1.363309 4.309607 5.322745 3.486802 4.278980 6.176628 5.263433 3.817257 6.259301 7.245082 5.778145 4.488264 2.096438 7.360813 8.219495 5.416261 8.271497 0.000000 2.905597 7.481558 2.126120 3.528716 4.816616 4.917325 2.206544 1.089024 2.745787 3.508375 2.188997 4.540748 4.122258 2.846009 3.322226 5.795822 5.470849 3.640581 4.183750 4.518601 6.152597 4.862867 5.438555 0.000000 5.537681 6.383632 2.825344 2.054452 2.507292 4.217105 2.149779 3.402456 1.090296 2.855317 4.717663 3.364906 3.773397 5.606080 5.419471 4.530001 4.841264 3.345195 6.886775 6.731537 5.124860 7.371953 3.759008 3.671350 0.000000 4.545424 7.474965 2.598817 2.088379 3.248150 4.012700 2.153950 2.656416 1.091807 3.489736 4.124109 4.386378 4.259580 4.866213 5.096482 5.675458 5.575562 2.800243 6.243952 6.423313 6.142943 6.911247 4.136578 2.398738 1.772593 0.000000 6.147159 4.504051 2.653895 4.540335 4.770650 6.417699 2.702765 3.643244 3.589144 2.146100 4.104898 1.083489 3.393358 5.271429 3.914696 2.150246 3.876958 5.632113 6.103670 4.964230 3.373639 5.967546 5.906636 4.592372 3.293498 4.337393 0.000000 3.129276 4.498146 3.998188 2.872933 3.234609 3.268103 2.715539 3.264531 3.328484 2.154688 3.380973 3.397198 1.083698 3.318518 4.304362 3.877660 2.143250 2.898865 4.202001 5.018149 3.369854 4.975368 3.397840 3.839946 4.007019 4.114371 4.289015 0.000000 4.872986 6.178294 2.480086 5.771336 6.604889 7.373296 3.315024 2.696154 4.745306 3.463680 2.133149 3.486574 4.343087 3.370106 1.082555 4.378986 5.092204 6.319856 3.870371 2.158256 5.081536 3.399661 7.464629 3.551996 5.131996 4.992346 3.299553 4.784263 0.000000 7.427814 2.586792 4.987760 6.025435 5.802390 7.422742 4.673855 5.626553 5.544185 3.412028 5.641438 2.168935 3.876284 6.486464 5.255138 1.082613 3.401043 7.007106 6.952520 5.806182 2.140521 6.639368 6.702572 6.665765 5.231128 6.489155 2.506565 4.959895 4.862434 0.000000 5.210334 2.588829 5.804916 4.890229 4.623042 4.962118 4.673132 5.379950 5.372064 3.411750 5.130509 3.875763 2.166133 5.024463 5.542340 3.401396 1.082456 5.076496 5.357191 5.844785 2.141556 5.759005 4.649657 6.162483 5.700100 6.334083 4.959132 2.494101 5.959882 4.277243 0.000000 2.998814 7.599478 4.419447 2.140485 3.240669 2.146818 3.398678 3.499491 2.867425 4.211863 4.370300 5.551629 4.051907 4.257298 5.717818 6.526378 5.298505 1.078697 5.514379 6.711991 6.389535 6.626603 3.154154 3.079934 3.847932 2.804513 6.002086 3.239579 6.128496 7.554482 5.613383 0.000000 2.837005 7.319085 5.878729 6.770008 7.630152 6.925760 5.590782 4.655790 6.720619 5.561189 3.409207 6.470789 5.076620 2.144351 3.870212 6.912419 5.619716 6.313356 1.082398 3.402060 6.510520 2.161006 7.663048 4.908237 7.642495 6.930094 7.060370 4.620180 4.952500 7.776274 5.652593 5.786809 0.000000 5.616945 6.587535 4.882541 7.689869 8.450962 8.893339 5.411278 4.659818 6.921167 5.171624 3.403263 5.156110 5.537430 3.850753 2.146906 5.513171 5.874965 7.995738 3.396642 1.083515 5.847403 2.152493 9.098490 5.421628 7.406602 7.229646 5.246317 5.904810 2.487239 5.876983 6.463725 7.728976 4.300958 0.000000 4.863809 7.151918 6.172204 8.087949 8.873767 8.710329 6.281181 5.379451 7.698441 6.021032 3.889342 6.443041 5.842694 3.380425 3.396927 6.691231 6.112607 7.992470 2.144695 2.155674 6.521171 1.083661 9.180740 5.927942 8.423424 7.990849 6.862387 5.838901 4.301147 7.283420 6.324661 7.594594 2.485549 2.487007 0.000000 6.276361 6.453364 6.642570 3.131531 2.100419 2.154116 5.259403 6.332918 4.472503 5.033848 7.117437 5.881566 4.448878 7.156123 8.132789 6.191895 4.839094 3.137385 8.176795 9.048316 5.702237 9.068990 1.079048 6.499962 4.601300 5.162156 6.573679 4.109008 8.349469 7.052081 4.844831 4.166095 8.425602 9.898435 9.930747 0.000000 C17H13ClFN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2834424 0.2329565 0.1712951 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 1.03D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 7.26D-07 NBFU= 590 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 615 615 615 615 615 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.43110481843 -1455.43110482 1 1.450383747097e+03 -7.524700946588e+03 2.563727263510e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT873.500S Thu Jul 8 05:03:23 2021 GINC-DUBNIO PAULAPLA 08-Jul-2021 0 Wavefunction epoxiconazole_RR CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.4311048 RMSD=8.232e-09 Dipole=-0.6076317,-1.0768976,-0.6863404 Quadrupole=-0.6785154,-0.6589062,1.3374216,2.598711,-3.0417063,-3.9993831 PG=C01 [X(C17H13Cl1F1N3O1)] 0 1.3791672998 -2.4732600198 1.1243677239 0 -3.1913040843 3.1240776656 1.6255590622 0 -0.0238467171 -0.4661498894 -2.6085167848 0 2.5123312948 1.3637445037 -0.5725021945 0 2.441881434 2.6522751842 -0.1477176771 0 3.5979825195 1.3891161584 1.3334901181 0 0.4931548026 0.2264788715 -1.4613129817 0 0.4425986489 -1.2549539648 -1.505614269 0 1.8134109752 0.9279576628 -1.7696255611 0 -0.4973992554 0.9881756625 -0.6367715703 0 -0.5777116823 -2.0269056347 -0.7416187054 0 -1.5539697121 1.6584134455 -1.2531109022 0 -0.3605490445 1.0417506708 0.7526257671 0 -0.2544569001 -2.6377718122 0.4721166343 0 -1.889462024 -2.1456492327 -1.2070203656 0 -2.469513063 2.3842195988 -0.4949634945 0 -1.2657807608 1.7641002726 1.5235665889 0 3.2013090458 0.6285598648 0.330173399 0 -1.1921007421 -3.3543405134 1.2065883147 0 -2.841381396 -2.8590059034 -0.4852543017 0 -2.302674771 2.4222160358 0.8804051717 0 -2.4927155295 -3.4645349234 0.7205292711 0 3.1089720276 2.6153101467 0.993009131 0 1.3761153914 -1.7818308911 -1.6977609008 0 1.6178709486 1.8203149427 -2.3647792852 0 2.4575968192 0.2593786152 -2.3441413953 0 -1.6679391653 1.5982968953 -2.3289106048 0 0.4509333384 0.5129864995 1.2387393974 0 -2.1461239439 -1.6609726394 -2.1403680284 0 -3.2989553739 2.9104182606 -0.9501452861 0 -1.1802266823 1.818103923 2.6012836368 0 3.3762472784 -0.4295552137 0.2145188944 0 -0.9055009606 -3.8094156575 2.1459247088 0 -3.8540900952 -2.9396225421 -0.8619852234 0 -3.2292564001 -4.0198290978 1.2892799956 0 3.2510993515 3.4988615747 1.5959040236 Gaussian 16 8-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RR/gas/CONF5/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum epoxiconazole_RR CONF5 gas Redundant internal coordinates found in file. (old form). 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 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 2055.2020360186 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0432048562 0.000000 7.243659 0.000000 4.464456 6.391394 0.000000 4.345806 6.360951 3.731765 0.000000 5.386898 5.924516 4.675460 1.358571 0.000000 4.459240 7.013545 5.665605 2.193647 2.264093 0.000000 3.841790 5.612495 1.436350 2.482022 3.377507 4.336197 0.000000 3.046020 6.495030 1.433938 3.465844 4.594285 5.000807 1.482957 0.000000 4.486875 6.434081 2.454137 1.453102 2.449251 3.609251 1.526501 2.591126 0.000000 4.313311 4.115500 2.495415 3.033754 3.412883 4.562328 1.497080 2.582656 2.574263 0.000000 2.740532 6.242357 2.495603 4.590585 5.600482 5.780286 2.596624 1.490178 3.937700 3.017973 0.000000 5.597001 3.621571 2.948249 4.133384 4.263389 5.771104 2.506891 3.540869 3.484194 1.394788 3.846593 0.000000 3.939556 3.620949 3.699245 3.180108 3.355298 4.015973 2.508984 3.319570 3.331787 1.397148 3.420026 2.414023 0.000000 1.766699 6.569202 3.776165 4.975789 5.969844 5.639067 3.535676 2.511870 4.692112 3.799493 1.396712 4.808571 3.691724 0.000000 4.028230 6.122771 2.874966 5.665178 6.550018 7.004342 3.371724 2.514161 4.845085 3.476188 1.396921 3.819106 4.041943 2.394771 0.000000 6.405442 2.359023 4.309640 5.085878 4.930946 6.414669 3.790393 4.769213 4.699883 2.420389 4.806015 1.392768 2.793999 5.573340 4.622034 0.000000 5.011021 2.359572 4.857008 4.339115 4.162788 4.881899 3.790467 4.605343 4.585376 2.420647 4.469478 2.793593 1.391252 4.637327 4.809493 2.430634 0.000000 3.684051 6.983633 4.498435 1.352779 2.213715 1.320015 3.271879 3.811591 2.534769 3.839889 4.741438 5.116646 3.610544 4.757246 5.997929 5.993448 4.761148 0.000000 2.719280 6.792809 4.925595 6.256861 7.149783 6.742506 4.772845 3.799435 6.019055 4.768441 2.436199 5.595424 4.497019 1.389998 2.787966 6.120305 5.128776 5.994468 0.000000 4.533510 6.354154 4.262922 6.819199 7.642056 7.925893 4.646723 3.794554 6.136595 4.507551 2.425348 4.759633 4.785685 2.767252 1.391393 5.256405 5.281192 7.024396 2.414087 0.000000 6.130348 1.355554 5.070334 5.139609 4.860121 6.007523 4.256944 5.172156 5.118362 2.759949 5.039955 2.386597 2.386182 5.474064 5.039195 1.385972 1.386334 5.814963 5.891381 5.481472 0.000000 4.017112 6.687071 5.115484 7.073521 7.906925 7.812186 5.224887 4.295816 6.636082 5.064601 2.805690 5.569659 4.985356 2.398968 2.412223 5.973767 5.430365 7.023369 1.392837 1.393609 5.891987 0.000000 5.376153 6.352357 5.681632 2.091225 1.321981 1.363309 4.309607 5.322745 3.486802 4.278980 6.176628 5.263433 3.817257 6.259301 7.245082 5.778145 4.488264 2.096438 7.360813 8.219495 5.416261 8.271497 0.000000 2.905597 7.481558 2.126120 3.528716 4.816616 4.917325 2.206544 1.089024 2.745787 3.508375 2.188997 4.540748 4.122258 2.846009 3.322226 5.795822 5.470849 3.640581 4.183750 4.518601 6.152597 4.862867 5.438555 0.000000 5.537681 6.383632 2.825344 2.054452 2.507292 4.217105 2.149779 3.402456 1.090296 2.855317 4.717663 3.364906 3.773397 5.606080 5.419471 4.530001 4.841264 3.345195 6.886775 6.731537 5.124860 7.371953 3.759008 3.671350 0.000000 4.545424 7.474965 2.598817 2.088379 3.248150 4.012700 2.153950 2.656416 1.091807 3.489736 4.124109 4.386378 4.259580 4.866213 5.096482 5.675458 5.575562 2.800243 6.243952 6.423313 6.142943 6.911247 4.136578 2.398738 1.772593 0.000000 6.147159 4.504051 2.653895 4.540335 4.770650 6.417699 2.702765 3.643244 3.589144 2.146100 4.104898 1.083489 3.393358 5.271429 3.914696 2.150246 3.876958 5.632113 6.103670 4.964230 3.373639 5.967546 5.906636 4.592372 3.293498 4.337393 0.000000 3.129276 4.498146 3.998188 2.872933 3.234609 3.268103 2.715539 3.264531 3.328484 2.154688 3.380973 3.397198 1.083698 3.318518 4.304362 3.877660 2.143250 2.898865 4.202001 5.018149 3.369854 4.975368 3.397840 3.839946 4.007019 4.114371 4.289015 0.000000 4.872986 6.178294 2.480086 5.771336 6.604889 7.373296 3.315024 2.696154 4.745306 3.463680 2.133149 3.486574 4.343087 3.370106 1.082555 4.378986 5.092204 6.319856 3.870371 2.158256 5.081536 3.399661 7.464629 3.551996 5.131996 4.992346 3.299553 4.784263 0.000000 7.427814 2.586792 4.987760 6.025435 5.802390 7.422742 4.673855 5.626553 5.544185 3.412028 5.641438 2.168935 3.876284 6.486464 5.255138 1.082613 3.401043 7.007106 6.952520 5.806182 2.140521 6.639368 6.702572 6.665765 5.231128 6.489155 2.506565 4.959895 4.862434 0.000000 5.210334 2.588829 5.804916 4.890229 4.623042 4.962118 4.673132 5.379950 5.372064 3.411750 5.130509 3.875763 2.166133 5.024463 5.542340 3.401396 1.082456 5.076496 5.357191 5.844785 2.141556 5.759005 4.649657 6.162483 5.700100 6.334083 4.959132 2.494101 5.959882 4.277243 0.000000 2.998814 7.599478 4.419447 2.140485 3.240669 2.146818 3.398678 3.499491 2.867425 4.211863 4.370300 5.551629 4.051907 4.257298 5.717818 6.526378 5.298505 1.078697 5.514379 6.711991 6.389535 6.626603 3.154154 3.079934 3.847932 2.804513 6.002086 3.239579 6.128496 7.554482 5.613383 0.000000 2.837005 7.319085 5.878729 6.770008 7.630152 6.925760 5.590782 4.655790 6.720619 5.561189 3.409207 6.470789 5.076620 2.144351 3.870212 6.912419 5.619716 6.313356 1.082398 3.402060 6.510520 2.161006 7.663048 4.908237 7.642495 6.930094 7.060370 4.620180 4.952500 7.776274 5.652593 5.786809 0.000000 5.616945 6.587535 4.882541 7.689869 8.450962 8.893339 5.411278 4.659818 6.921167 5.171624 3.403263 5.156110 5.537430 3.850753 2.146906 5.513171 5.874965 7.995738 3.396642 1.083515 5.847403 2.152493 9.098490 5.421628 7.406602 7.229646 5.246317 5.904810 2.487239 5.876983 6.463725 7.728976 4.300958 0.000000 4.863809 7.151918 6.172204 8.087949 8.873767 8.710329 6.281181 5.379451 7.698441 6.021032 3.889342 6.443041 5.842694 3.380425 3.396927 6.691231 6.112607 7.992470 2.144695 2.155674 6.521171 1.083661 9.180740 5.927942 8.423424 7.990849 6.862387 5.838901 4.301147 7.283420 6.324661 7.594594 2.485549 2.487007 0.000000 6.276361 6.453364 6.642570 3.131531 2.100419 2.154116 5.259403 6.332918 4.472503 5.033848 7.117437 5.881566 4.448878 7.156123 8.132789 6.191895 4.839094 3.137385 8.176795 9.048316 5.702237 9.068990 1.079048 6.499962 4.601300 5.162156 6.573679 4.109008 8.349469 7.052081 4.844831 4.166095 8.425602 9.898435 9.930747 0.000000 C17H13ClFN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2834424 0.2329565 0.1712951 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 1.03D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 7.26D-07 NBFU= 590 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 615 615 615 615 615 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.43110481843 -1455.43110482 1 1.450383747097e+03 -7.524700946588e+03 2.563727263510e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0896 243.60 0.0045 0.000 82 86 -0.15212 82 87 0.25413 83 87 0.27496 84 86 0.51428 84 87 0.15157 84 88 -0.13974 85 87 -0.11385 -1455.24406398 2 Singlet-A 5.1366 241.38 0.0048 0.000 81 89 -0.11913 82 89 0.15126 83 89 -0.16735 85 86 0.57861 85 87 0.15221 85 88 0.20875 3 Singlet-A 5.3134 233.34 0.0008 0.000 85 86 -0.30170 85 87 0.56524 85 88 0.21423 4 Singlet-A 5.4647 226.88 0.0046 0.000 82 89 0.11816 83 89 -0.12486 85 86 -0.21832 85 87 -0.35899 85 88 0.49125 85 89 0.14397 5 Singlet-A 5.6175 220.71 0.0282 0.000 82 86 -0.25986 83 86 -0.26275 84 86 -0.20307 84 87 0.53787 85 89 -0.10625 6 Singlet-A 5.6924 217.81 0.0096 0.000 82 86 0.39111 82 87 -0.10132 83 86 -0.36754 84 86 0.22804 84 88 0.28015 85 89 -0.21966 7 Singlet-A 5.7149 216.95 0.0170 0.000 81 86 0.11447 82 86 -0.10577 83 86 0.36542 83 87 -0.12558 84 86 0.16498 84 87 0.18287 84 88 0.46569 84 89 0.18332 8 Singlet-A 5.8045 213.60 0.0065 0.000 82 87 -0.31482 83 87 0.29743 84 89 0.38806 85 89 0.28687 85 90 0.17168 9 Singlet-A 5.8230 212.92 0.0032 0.000 81 86 0.50255 82 86 0.16731 82 87 0.23256 83 87 -0.20204 84 88 -0.20147 84 89 0.19575 10 Singlet-A 5.8321 212.59 0.0062 0.000 81 86 -0.29818 82 87 0.11292 83 86 0.14616 83 89 0.10290 84 88 -0.18171 84 89 0.40976 85 89 -0.24335 85 90 -0.26263 PT52293.400S Thu Jul 8 05:57:56 2021 GINC-DUBNIO PAULAPLA 08-Jul-2021 0 Electronic spectrum epoxiconazole_RR CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.4311048 RMSD=7.412e-09 PG=C01 [X(C17H13Cl1F1N3O1)] 0 1.3791672998 -2.4732600198 1.1243677239 0 -3.1913040843 3.1240776656 1.6255590622 0 -0.0238467171 -0.4661498894 -2.6085167848 0 2.5123312948 1.3637445037 -0.5725021945 0 2.441881434 2.6522751842 -0.1477176771 0 3.5979825195 1.3891161584 1.3334901181 0 0.4931548026 0.2264788715 -1.4613129817 0 0.4425986489 -1.2549539648 -1.505614269 0 1.8134109752 0.9279576628 -1.7696255611 0 -0.4973992554 0.9881756625 -0.6367715703 0 -0.5777116823 -2.0269056347 -0.7416187054 0 -1.5539697121 1.6584134455 -1.2531109022 0 -0.3605490445 1.0417506708 0.7526257671 0 -0.2544569001 -2.6377718122 0.4721166343 0 -1.889462024 -2.1456492327 -1.2070203656 0 -2.469513063 2.3842195988 -0.4949634945 0 -1.2657807608 1.7641002726 1.5235665889 0 3.2013090458 0.6285598648 0.330173399 0 -1.1921007421 -3.3543405134 1.2065883147 0 -2.841381396 -2.8590059034 -0.4852543017 0 -2.302674771 2.4222160358 0.8804051717 0 -2.4927155295 -3.4645349234 0.7205292711 0 3.1089720276 2.6153101467 0.993009131 0 1.3761153914 -1.7818308911 -1.6977609008 0 1.6178709486 1.8203149427 -2.3647792852 0 2.4575968192 0.2593786152 -2.3441413953 0 -1.6679391653 1.5982968953 -2.3289106048 0 0.4509333384 0.5129864995 1.2387393974 0 -2.1461239439 -1.6609726394 -2.1403680284 0 -3.2989553739 2.9104182606 -0.9501452861 0 -1.1802266823 1.818103923 2.6012836368 0 3.3762472784 -0.4295552137 0.2145188944 0 -0.9055009606 -3.8094156575 2.1459247088 0 -3.8540900952 -2.9396225421 -0.8619852234 0 -3.2292564001 -4.0198290978 1.2892799956 0 3.2510993515 3.4988615747 1.5959040236 Gaussian 16 8-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RR/gas/CONF5/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point epoxiconazole_RR CONF5 gas Redundant internal coordinates found in file. (old form). 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 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1160 A 1022 A 1022 1494 1160 85 85 2055.2020360186 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0432048562 0.000000 7.243659 0.000000 4.464456 6.391394 0.000000 4.345806 6.360951 3.731765 0.000000 5.386898 5.924516 4.675460 1.358571 0.000000 4.459240 7.013545 5.665605 2.193647 2.264093 0.000000 3.841790 5.612495 1.436350 2.482022 3.377507 4.336197 0.000000 3.046020 6.495030 1.433938 3.465844 4.594285 5.000807 1.482957 0.000000 4.486875 6.434081 2.454137 1.453102 2.449251 3.609251 1.526501 2.591126 0.000000 4.313311 4.115500 2.495415 3.033754 3.412883 4.562328 1.497080 2.582656 2.574263 0.000000 2.740532 6.242357 2.495603 4.590585 5.600482 5.780286 2.596624 1.490178 3.937700 3.017973 0.000000 5.597001 3.621571 2.948249 4.133384 4.263389 5.771104 2.506891 3.540869 3.484194 1.394788 3.846593 0.000000 3.939556 3.620949 3.699245 3.180108 3.355298 4.015973 2.508984 3.319570 3.331787 1.397148 3.420026 2.414023 0.000000 1.766699 6.569202 3.776165 4.975789 5.969844 5.639067 3.535676 2.511870 4.692112 3.799493 1.396712 4.808571 3.691724 0.000000 4.028230 6.122771 2.874966 5.665178 6.550018 7.004342 3.371724 2.514161 4.845085 3.476188 1.396921 3.819106 4.041943 2.394771 0.000000 6.405442 2.359023 4.309640 5.085878 4.930946 6.414669 3.790393 4.769213 4.699883 2.420389 4.806015 1.392768 2.793999 5.573340 4.622034 0.000000 5.011021 2.359572 4.857008 4.339115 4.162788 4.881899 3.790467 4.605343 4.585376 2.420647 4.469478 2.793593 1.391252 4.637327 4.809493 2.430634 0.000000 3.684051 6.983633 4.498435 1.352779 2.213715 1.320015 3.271879 3.811591 2.534769 3.839889 4.741438 5.116646 3.610544 4.757246 5.997929 5.993448 4.761148 0.000000 2.719280 6.792809 4.925595 6.256861 7.149783 6.742506 4.772845 3.799435 6.019055 4.768441 2.436199 5.595424 4.497019 1.389998 2.787966 6.120305 5.128776 5.994468 0.000000 4.533510 6.354154 4.262922 6.819199 7.642056 7.925893 4.646723 3.794554 6.136595 4.507551 2.425348 4.759633 4.785685 2.767252 1.391393 5.256405 5.281192 7.024396 2.414087 0.000000 6.130348 1.355554 5.070334 5.139609 4.860121 6.007523 4.256944 5.172156 5.118362 2.759949 5.039955 2.386597 2.386182 5.474064 5.039195 1.385972 1.386334 5.814963 5.891381 5.481472 0.000000 4.017112 6.687071 5.115484 7.073521 7.906925 7.812186 5.224887 4.295816 6.636082 5.064601 2.805690 5.569659 4.985356 2.398968 2.412223 5.973767 5.430365 7.023369 1.392837 1.393609 5.891987 0.000000 5.376153 6.352357 5.681632 2.091225 1.321981 1.363309 4.309607 5.322745 3.486802 4.278980 6.176628 5.263433 3.817257 6.259301 7.245082 5.778145 4.488264 2.096438 7.360813 8.219495 5.416261 8.271497 0.000000 2.905597 7.481558 2.126120 3.528716 4.816616 4.917325 2.206544 1.089024 2.745787 3.508375 2.188997 4.540748 4.122258 2.846009 3.322226 5.795822 5.470849 3.640581 4.183750 4.518601 6.152597 4.862867 5.438555 0.000000 5.537681 6.383632 2.825344 2.054452 2.507292 4.217105 2.149779 3.402456 1.090296 2.855317 4.717663 3.364906 3.773397 5.606080 5.419471 4.530001 4.841264 3.345195 6.886775 6.731537 5.124860 7.371953 3.759008 3.671350 0.000000 4.545424 7.474965 2.598817 2.088379 3.248150 4.012700 2.153950 2.656416 1.091807 3.489736 4.124109 4.386378 4.259580 4.866213 5.096482 5.675458 5.575562 2.800243 6.243952 6.423313 6.142943 6.911247 4.136578 2.398738 1.772593 0.000000 6.147159 4.504051 2.653895 4.540335 4.770650 6.417699 2.702765 3.643244 3.589144 2.146100 4.104898 1.083489 3.393358 5.271429 3.914696 2.150246 3.876958 5.632113 6.103670 4.964230 3.373639 5.967546 5.906636 4.592372 3.293498 4.337393 0.000000 3.129276 4.498146 3.998188 2.872933 3.234609 3.268103 2.715539 3.264531 3.328484 2.154688 3.380973 3.397198 1.083698 3.318518 4.304362 3.877660 2.143250 2.898865 4.202001 5.018149 3.369854 4.975368 3.397840 3.839946 4.007019 4.114371 4.289015 0.000000 4.872986 6.178294 2.480086 5.771336 6.604889 7.373296 3.315024 2.696154 4.745306 3.463680 2.133149 3.486574 4.343087 3.370106 1.082555 4.378986 5.092204 6.319856 3.870371 2.158256 5.081536 3.399661 7.464629 3.551996 5.131996 4.992346 3.299553 4.784263 0.000000 7.427814 2.586792 4.987760 6.025435 5.802390 7.422742 4.673855 5.626553 5.544185 3.412028 5.641438 2.168935 3.876284 6.486464 5.255138 1.082613 3.401043 7.007106 6.952520 5.806182 2.140521 6.639368 6.702572 6.665765 5.231128 6.489155 2.506565 4.959895 4.862434 0.000000 5.210334 2.588829 5.804916 4.890229 4.623042 4.962118 4.673132 5.379950 5.372064 3.411750 5.130509 3.875763 2.166133 5.024463 5.542340 3.401396 1.082456 5.076496 5.357191 5.844785 2.141556 5.759005 4.649657 6.162483 5.700100 6.334083 4.959132 2.494101 5.959882 4.277243 0.000000 2.998814 7.599478 4.419447 2.140485 3.240669 2.146818 3.398678 3.499491 2.867425 4.211863 4.370300 5.551629 4.051907 4.257298 5.717818 6.526378 5.298505 1.078697 5.514379 6.711991 6.389535 6.626603 3.154154 3.079934 3.847932 2.804513 6.002086 3.239579 6.128496 7.554482 5.613383 0.000000 2.837005 7.319085 5.878729 6.770008 7.630152 6.925760 5.590782 4.655790 6.720619 5.561189 3.409207 6.470789 5.076620 2.144351 3.870212 6.912419 5.619716 6.313356 1.082398 3.402060 6.510520 2.161006 7.663048 4.908237 7.642495 6.930094 7.060370 4.620180 4.952500 7.776274 5.652593 5.786809 0.000000 5.616945 6.587535 4.882541 7.689869 8.450962 8.893339 5.411278 4.659818 6.921167 5.171624 3.403263 5.156110 5.537430 3.850753 2.146906 5.513171 5.874965 7.995738 3.396642 1.083515 5.847403 2.152493 9.098490 5.421628 7.406602 7.229646 5.246317 5.904810 2.487239 5.876983 6.463725 7.728976 4.300958 0.000000 4.863809 7.151918 6.172204 8.087949 8.873767 8.710329 6.281181 5.379451 7.698441 6.021032 3.889342 6.443041 5.842694 3.380425 3.396927 6.691231 6.112607 7.992470 2.144695 2.155674 6.521171 1.083661 9.180740 5.927942 8.423424 7.990849 6.862387 5.838901 4.301147 7.283420 6.324661 7.594594 2.485549 2.487007 0.000000 6.276361 6.453364 6.642570 3.131531 2.100419 2.154116 5.259403 6.332918 4.472503 5.033848 7.117437 5.881566 4.448878 7.156123 8.132789 6.191895 4.839094 3.137385 8.176795 9.048316 5.702237 9.068990 1.079048 6.499962 4.601300 5.162156 6.573679 4.109008 8.349469 7.052081 4.844831 4.166095 8.425602 9.898435 9.930747 0.000000 C17H13ClFN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2834424 0.2329565 0.1712951 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1022 RedAO= T EigKep= 1.09D-06 NBF= 1022 NBsUse= 1017 1.00D-06 EigRej= 9.03D-07 NBFU= 1017 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1157 1157 1157 1157 1157 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.43496262112 -1455.50565391486 -0.070691293741 -1455.50543968804 0.000214226822 -1455.50607510910 -0.000635421060 -1455.50613130933 -0.000056200228 -1455.50614003385 -0.000008724519 -1455.50614098582 -0.000000951975 -1455.50614108602 -0.000000100197 -1455.50614110245 -0.000000016434 -1455.50614110328 -0.000000000826 -1455.50614110374 -0.000000000459 -1455.50614110373 0.000000000005 -1455.50614110 12 1.450015759677e+03 -7.524829867297e+03 2.564149135354e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603308669 LenY= 6601961909 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT55759.700S Thu Jul 8 06:56:05 2021 GINC-DUBNIO PAULAPLA 08-Jul-2021 0 Single Point epoxiconazole_RR CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.5061411 RMSD=6.601e-09 Dipole=-0.6118241,-1.0529417,-0.6730185 Quadrupole=-0.7781507,-0.5001767,1.2783274,2.3078087,-3.1035416,-3.7471326 PG=C01 [X(C17H13Cl1F1N3O1)] 0 1.3791672998 -2.4732600198 1.1243677239 0 -3.1913040843 3.1240776656 1.6255590622 0 -0.0238467171 -0.4661498894 -2.6085167848 0 2.5123312948 1.3637445037 -0.5725021945 0 2.441881434 2.6522751842 -0.1477176771 0 3.5979825195 1.3891161584 1.3334901181 0 0.4931548026 0.2264788715 -1.4613129817 0 0.4425986489 -1.2549539648 -1.505614269 0 1.8134109752 0.9279576628 -1.7696255611 0 -0.4973992554 0.9881756625 -0.6367715703 0 -0.5777116823 -2.0269056347 -0.7416187054 0 -1.5539697121 1.6584134455 -1.2531109022 0 -0.3605490445 1.0417506708 0.7526257671 0 -0.2544569001 -2.6377718122 0.4721166343 0 -1.889462024 -2.1456492327 -1.2070203656 0 -2.469513063 2.3842195988 -0.4949634945 0 -1.2657807608 1.7641002726 1.5235665889 0 3.2013090458 0.6285598648 0.330173399 0 -1.1921007421 -3.3543405134 1.2065883147 0 -2.841381396 -2.8590059034 -0.4852543017 0 -2.302674771 2.4222160358 0.8804051717 0 -2.4927155295 -3.4645349234 0.7205292711 0 3.1089720276 2.6153101467 0.993009131 0 1.3761153914 -1.7818308911 -1.6977609008 0 1.6178709486 1.8203149427 -2.3647792852 0 2.4575968192 0.2593786152 -2.3441413953 0 -1.6679391653 1.5982968953 -2.3289106048 0 0.4509333384 0.5129864995 1.2387393974 0 -2.1461239439 -1.6609726394 -2.1403680284 0 -3.2989553739 2.9104182606 -0.9501452861 0 -1.1802266823 1.818103923 2.6012836368 0 3.3762472784 -0.4295552137 0.2145188944 0 -0.9055009606 -3.8094156575 2.1459247088 0 -3.8540900952 -2.9396225421 -0.8619852234 0 -3.2292564001 -4.0198290978 1.2892799956 0 3.2510993515 3.4988615747 1.5959040236