Gaussian 16 GINC-BATRES PAULAPLA Optimization flusilazole CONF22 gas EM64L-G16RevC.01 16-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 82 82 582 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C16H15F2N3Si)] C1[X(C16H15F2N3Si)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 300.2736063999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1887,.3298,1.4562;5.2157,-.7293,-1.6081;-4.1914,-3.2335,-.5289;-.9279,2.4133,-.0743;-.0865,2.8872,-.9947;-2.1086,2.5445,-1.8954;-.4748,2.1135,1.2642;1.7357,.0536,.4431;-1.1552,-.8269,.8566;.5265,.0712,3.2875;2.1584,-1.258,.209;-2.0247,-1.4715,1.7376;2.529,1.0905,-.0497;-1.3499,-1.0277,-.5132;3.3281,-1.5348,-.4796;-3.0506,-2.2863,1.2827;3.7038,.8363,-.7412;-2.3711,-1.8329,-.9912;-2.1292,2.2067,-.6286;4.0855,-.4753,-.9421;-3.2064,-2.4513,-.0801;-.8381,2.9527,-2.0697;-1.3166,2.2431,1.9482;.2651,2.8644,1.5441;-.3542,.2467,3.9077;.8733,-.9441,3.4843;1.3085,.7487,3.6333;1.561,-2.0921,.5599;-1.9058,-1.3495,2.8077;2.224,2.1209,.0743;-.6909,-.5523,-1.2305;3.6464,-2.5529,-.6594;-3.7171,-2.7878,1.9715;4.3101,1.6451,-1.1265;-2.5178,-1.9785,-2.0529;-2.972,1.8135,-.0813;-.4524,3.3141,-3.01; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2556875/Gau-2522.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2556875/" chk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/gas/CONF22/opt-b3lyp #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 flusilazole CONF22 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 37 28 19 19 14 14 14 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 1 1 27.9769284 18.9984033 18.9984033 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 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 1.0078250 1.0078250 0 1 1 2 2 2 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 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 -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 1 1 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 22 7 8 9 10 20 21 5 7 19 22 19 22 23 24 11 13 12 14 25 26 27 15 28 16 29 17 30 18 31 20 32 21 33 20 34 21 35 36 37 1.9128 1.8698 1.8718 1.8801 1.3362 1.3355 1.334 1.4446 1.339 1.3133 1.3112 1.3458 1.0924 1.0908 1.3977 1.3955 1.3956 1.3981 1.0914 1.0908 1.091 1.3852 1.0843 1.3868 1.0836 1.3868 1.0817 1.3855 1.0839 1.382 1.0817 1.3815 1.0818 1.3807 1.0817 1.3822 1.0816 1.0791 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 A64 A65 7 7 7 8 8 9 5 5 7 4 19 1 1 1 4 4 23 1 1 11 1 1 12 1 1 1 25 25 26 8 8 15 9 9 16 8 8 17 9 9 18 11 11 20 12 12 21 13 13 20 14 14 21 4 4 6 2 2 15 3 3 16 5 5 6 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 8 9 10 9 10 10 7 19 19 22 22 4 23 24 23 24 24 11 13 13 12 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 20 32 32 21 33 33 20 34 34 21 35 35 6 36 36 15 17 17 16 18 18 6 37 37 111.7397 107.1597 106.758 109.2211 111.0272 110.8579 121.0078 109.5812 129.2615 102.7938 102.5967 113.2882 108.3675 112.3882 108.2946 107.9218 106.279 118.6563 123.4949 117.7935 122.0392 120.1725 117.7389 112.7332 111.1518 110.6201 107.6779 107.3675 107.0355 121.7389 120.0658 118.1921 121.6753 120.2052 118.1181 121.4261 120.4711 118.0783 121.6106 120.0457 118.343 118.4222 121.2723 120.305 118.5035 121.2802 120.2161 118.7442 121.0202 120.2334 118.5572 121.1219 120.3209 110.2449 123.1624 126.5924 118.9916 119.1347 121.873 118.9894 119.0967 121.9137 114.7804 121.7085 123.5099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D92 D93 D94 D95 D96 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 7 8 8 8 9 9 9 7 19 5 5 5 19 19 19 5 5 7 7 4 4 22 22 19 19 1 1 13 13 1 1 11 11 1 1 14 14 1 1 12 12 8 8 28 28 9 9 29 29 8 8 30 30 9 9 31 31 11 11 32 32 12 12 33 33 13 13 34 34 14 14 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 7 7 7 7 7 7 19 19 19 19 22 22 19 19 22 22 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 4 23 24 4 23 24 4 23 24 11 13 11 13 11 13 12 14 12 14 12 14 25 26 27 25 26 27 25 26 27 22 22 1 23 24 1 23 24 6 36 6 36 6 37 4 36 5 37 15 28 15 28 17 30 17 30 16 29 16 29 18 31 18 31 20 32 20 32 21 33 21 33 20 34 20 34 21 35 21 35 2 17 2 17 3 18 3 18 2 15 2 15 3 16 3 16 65.1669 -174.6343 -57.4914 -54.4409 65.7579 -177.0992 -173.2665 -53.0677 64.0752 -164.5129 18.2549 -46.1273 136.6405 76.4199 -100.8123 -98.6245 78.7593 140.1648 -42.4515 17.5162 -165.1001 56.7492 177.7559 -63.4794 178.7659 -60.2274 58.5373 -59.6397 61.367 -179.8682 176.4307 0.4818 -88.4028 151.357 36.6978 86.6657 -33.5745 -148.2337 -0.5742 179.246 -176.0889 3.7313 -0.2504 179.3779 0.3872 -179.4254 -0.0801 -179.7008 -176.9566 3.7101 0.4344 -178.899 176.7962 -5.0378 -0.4583 177.7077 177.4574 -2.9873 0.0128 179.5682 -177.2515 3.0541 0.2428 -179.4516 -0.0601 -179.7926 179.2853 -0.4472 -0.2105 179.6207 -179.7747 0.0564 0.109 179.56 -178.0994 1.3515 -0.2906 179.6681 179.4089 -0.6325 -179.9804 -0.3123 -0.2453 179.4228 -179.9856 0.1626 0.1815 -179.6704 179.9564 0.2888 0.501 -179.1666 -179.769 0.0827 0.272 -179.8763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 604 A 582 A 926 604 1886.2148984006 37 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= 582 RedAO= T EigKep= 1.05D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 8.07D-07 NBFU= 581 Berny optimization. local minimum Step number 33 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00088 0.00101 0.00244 0.00782 0.01451 0.01711 0.01778 0.02139 0.02178 0.02201 0.02213 0.02220 0.02257 0.02269 0.02297 0.02300 0.02303 0.02307 0.02318 0.02322 0.02331 0.02344 0.02605 0.02616 0.02695 0.04296 0.04662 0.04842 0.05221 0.05798 0.05815 0.06015 0.06521 0.07208 0.09841 0.11511 0.13186 0.14403 0.15204 0.15689 0.15875 0.15996 0.15999 0.16000 0.16003 0.16010 0.16014 0.16026 0.16103 0.16471 0.16723 0.19467 0.20430 0.20740 0.21344 0.21735 0.21980 0.22008 0.22291 0.22998 0.23158 0.23674 0.24107 0.24771 0.24997 0.25003 0.25324 0.28892 0.34383 0.34617 0.34675 0.34718 0.34738 0.34911 0.35513 0.35547 0.35584 0.35780 0.35787 0.35794 0.35808 0.36211 0.36426 0.36594 0.38528 0.42691 0.43000 0.43022 0.43280 0.45337 0.46548 0.46916 0.47820 0.48014 0.48597 0.48775 0.48792 0.49108 0.52426 0.56261 0.58142 0.58358 0.60878 0.73282 -9.21093137e-09 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 A64 A65 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 D92 D93 D94 D95 D96 3.62686 3.54965 3.55777 3.55647 2.56017 2.55800 2.56692 2.76076 2.55218 2.50415 2.50137 2.56767 2.06761 2.06224 2.65776 2.65330 2.65455 2.65512 2.06726 2.06613 2.06676 2.63018 2.05205 2.63356 2.05092 2.63579 2.04761 2.63209 2.04962 2.62139 2.04638 2.62033 2.04647 2.61660 2.04643 2.61926 2.04617 2.03842 2.03943 1.93902 1.87266 1.86046 1.90740 1.94558 1.93722 2.11339 1.90806 2.26062 1.79148 1.79293 2.00048 1.89376 1.94201 1.89194 1.86464 1.86594 2.07463 2.15008 2.05839 2.12140 2.10381 2.05571 1.95463 1.93250 1.92787 1.88330 1.88325 1.87974 2.12314 2.09671 2.06330 2.12243 2.09866 2.06209 2.11650 2.10328 2.06303 2.12228 2.09155 2.06935 2.06291 2.13009 2.09017 2.06439 2.12985 2.08894 2.06906 2.12416 2.08994 2.06527 2.12776 2.09015 1.92715 2.14527 2.21072 2.07120 2.07564 2.13633 2.07206 2.07484 2.13629 2.00513 2.12300 2.15504 1.14395 -3.02216 -0.97400 -0.93998 1.17710 -3.05793 -3.01640 -0.89933 1.14883 -3.06196 0.09415 -0.99892 2.15720 1.14891 -1.97816 -1.48520 1.58250 2.69389 -0.52159 0.54110 -2.67438 1.01596 3.11882 -1.08364 3.13462 -1.04571 1.03502 -1.01785 1.08500 -3.11746 3.09937 0.00401 -1.77504 2.39008 0.38479 1.30999 -0.80808 -2.81336 -0.00643 3.12592 -3.09669 0.03565 -0.00043 3.13536 0.00571 -3.12621 -0.00328 -3.13895 -3.11958 0.03135 0.00826 -3.12400 3.12054 -0.05108 -0.00666 3.10491 3.06739 -0.07856 -0.00227 3.13497 -3.06624 0.07292 0.00418 -3.13984 -0.00350 -3.14119 3.12892 -0.00876 -0.00112 3.13747 -3.13844 0.00014 0.00041 3.13422 -3.11183 0.02198 -0.00261 3.13469 3.14138 -0.00450 -3.13965 -0.00316 -0.00188 3.13462 -3.14075 0.00282 0.00377 -3.13584 3.14116 0.00468 0.00720 -3.12928 -3.14060 -0.00099 0.00518 -3.13840 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00000 -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 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 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 0.00001 -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 -0.00001 -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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 0.00001 0.00004 0.00004 -0.00006 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00011 -0.00010 -0.00007 0.00003 -0.00001 0.00004 0.00003 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00010 0.00011 -0.00006 0.00002 0.00001 -0.00007 0.00005 0.00002 -0.00000 -0.00002 0.00001 -0.00002 0.00008 -0.00007 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00024 0.00010 0.00012 0.00021 0.00006 0.00008 0.00025 0.00011 0.00013 -0.00038 -0.00037 -0.00041 -0.00041 -0.00035 -0.00035 -0.00001 -0.00012 -0.00010 -0.00021 -0.00013 -0.00024 -0.00025 -0.00018 -0.00017 -0.00016 -0.00010 -0.00009 -0.00011 -0.00004 -0.00003 -0.00003 0.00001 0.00040 0.00056 0.00057 0.00036 0.00052 0.00052 -0.00000 -0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00005 -0.00001 -0.00004 -0.00011 -0.00012 -0.00001 -0.00002 0.00011 0.00012 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00004 0.00004 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00004 0.00004 -0.00006 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00011 -0.00010 -0.00007 0.00003 -0.00001 0.00003 0.00003 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00010 0.00011 -0.00006 0.00002 0.00001 -0.00007 0.00005 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00008 -0.00007 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00023 0.00009 0.00011 0.00019 0.00005 0.00008 0.00024 0.00010 0.00012 -0.00037 -0.00037 -0.00041 -0.00041 -0.00035 -0.00035 -0.00000 -0.00011 -0.00009 -0.00020 -0.00012 -0.00023 -0.00030 -0.00024 -0.00022 -0.00022 -0.00015 -0.00014 -0.00016 -0.00010 -0.00008 -0.00003 0.00000 0.00038 0.00055 0.00055 0.00034 0.00050 0.00050 0.00001 -0.00002 0.00005 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00001 -0.00004 -0.00011 -0.00012 -0.00001 -0.00002 0.00011 0.00012 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00004 0.00004 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 3.62688 3.54964 3.55776 3.55648 2.56021 2.55804 2.56686 2.76078 2.55218 2.50416 2.50136 2.56765 2.06761 2.06223 2.65776 2.65329 2.65454 2.65512 2.06726 2.06613 2.06676 2.63018 2.05206 2.63356 2.05092 2.63580 2.04761 2.63209 2.04962 2.62138 2.04638 2.62032 2.04647 2.61658 2.04643 2.61926 2.04617 2.03842 2.03943 1.93913 1.87256 1.86039 1.90743 1.94557 1.93725 2.11342 1.90806 2.26059 1.79150 1.79294 2.00049 1.89366 1.94213 1.89188 1.86466 1.86596 2.07456 2.15013 2.05841 2.12140 2.10380 2.05572 1.95461 1.93257 1.92780 1.88332 1.88324 1.87975 2.12314 2.09671 2.06330 2.12242 2.09866 2.06209 2.11649 2.10327 2.06305 2.12228 2.09154 2.06936 2.06289 2.13011 2.09017 2.06437 2.12986 2.08894 2.06905 2.12417 2.08994 2.06525 2.12778 2.09015 1.92715 2.14527 2.21073 2.07118 2.07563 2.13636 2.07204 2.07483 2.13631 2.00512 2.12300 2.15505 1.14418 -3.02207 -0.97388 -0.93979 1.17715 -3.05785 -3.01616 -0.89923 1.14895 -3.06233 0.09378 -0.99933 2.15679 1.14856 -1.97851 -1.48520 1.58239 2.69380 -0.52179 0.54098 -2.67462 1.01567 3.11858 -1.08386 3.13441 -1.04586 1.03488 -1.01801 1.08490 -3.11754 3.09934 0.00401 -1.77465 2.39062 0.38534 1.31033 -0.80758 -2.81286 -0.00642 3.12590 -3.09665 0.03567 -0.00044 3.13535 0.00570 -3.12619 -0.00327 -3.13894 -3.11957 0.03136 0.00826 -3.12400 3.12053 -0.05112 -0.00666 3.10487 3.06728 -0.07868 -0.00228 3.13495 -3.06613 0.07305 0.00419 -3.13982 -0.00350 -3.14118 3.12893 -0.00876 -0.00112 3.13747 -3.13843 0.00015 0.00041 3.13422 -3.11179 0.02202 -0.00261 3.13469 3.14137 -0.00451 -3.13966 -0.00317 -0.00188 3.13461 -3.14074 0.00283 0.00378 -3.13583 3.14117 0.00469 0.00720 -3.12928 -3.14061 -0.00100 0.00518 -3.13840 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001607 0.000452 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.521336e-09 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 1 1 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 22 7 8 9 10 20 21 5 7 19 22 19 22 23 24 11 13 12 14 25 26 27 15 28 16 29 17 30 18 31 20 32 21 33 20 34 21 35 36 37 1.9193 1.8784 1.8827 1.882 1.3548 1.3536 1.3584 1.4609 1.3506 1.3251 1.3237 1.3588 1.0941 1.0913 1.4064 1.4041 1.4047 1.405 1.0939 1.0934 1.0937 1.3918 1.0859 1.3936 1.0853 1.3948 1.0835 1.3928 1.0846 1.3872 1.0829 1.3866 1.0829 1.3846 1.0829 1.3861 1.0828 1.0787 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 7 7 7 8 8 9 5 5 7 4 19 1 1 1 4 4 23 1 1 11 1 1 12 1 1 1 25 25 26 8 8 15 9 9 16 8 8 17 9 9 18 11 11 20 12 12 21 13 13 20 14 14 21 4 4 6 2 2 15 3 3 16 5 5 6 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 8 9 10 9 10 10 7 19 19 22 22 4 23 24 23 24 24 11 13 13 12 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 20 32 32 21 33 33 20 34 34 21 35 35 6 36 36 15 17 17 16 18 18 6 37 37 111.0977 107.2953 106.5962 109.286 111.4735 110.9943 121.0881 109.3235 129.5242 102.6445 102.7273 114.6192 108.5045 111.2692 108.4002 106.836 106.9106 118.8673 123.1904 117.9373 121.5474 120.5394 117.7834 111.9921 110.7238 110.4591 107.9051 107.9022 107.701 121.6471 120.1324 118.2184 121.6063 120.2444 118.1488 121.2668 120.509 118.2027 121.5979 119.8367 118.5653 118.1961 122.0454 119.7581 118.2807 122.0314 119.6876 118.5483 121.7056 119.7446 118.331 121.9117 119.7568 110.4177 122.9152 126.6647 118.6712 118.9257 122.4025 118.72 118.8797 122.4002 114.8857 121.639 123.4744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D91 D92 D93 D94 D95 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 7 8 8 8 9 9 9 7 19 5 5 5 19 19 19 5 5 7 7 4 4 22 22 19 19 1 1 13 13 1 1 11 11 1 1 14 14 1 1 12 12 8 8 28 28 9 9 29 29 8 8 30 30 9 9 31 31 11 11 32 32 12 12 33 33 13 13 34 34 14 14 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 7 7 7 7 7 7 19 19 19 19 22 22 19 19 22 22 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 4 23 24 4 23 24 4 23 24 11 13 11 13 11 13 12 14 12 14 12 14 25 26 27 25 26 27 25 26 27 22 22 1 23 24 1 23 24 6 36 6 36 6 37 4 36 5 37 15 28 15 28 17 30 17 30 16 29 16 29 18 31 18 31 20 32 20 32 21 33 21 33 20 34 20 34 21 35 21 35 2 17 2 17 3 18 3 18 2 15 2 15 3 16 3 65.5438 -173.1568 -55.8058 -53.8568 67.4426 -175.2065 -172.8271 -51.5277 65.8233 -175.4375 5.3946 -57.2337 123.5984 65.8278 -113.3401 -85.0955 90.6708 154.3488 -29.8849 31.0028 -153.2309 58.2105 178.695 -62.088 179.6007 -59.9148 59.3023 -58.3186 62.1659 -178.617 177.581 0.2297 -101.7021 136.9413 22.0471 75.0569 -46.2997 -161.1939 -0.3683 179.1018 -177.4274 2.0427 -0.0246 179.6429 0.3271 -179.1184 -0.1879 -179.8485 -178.7387 1.7963 0.4731 -178.9918 178.7938 -2.9266 -0.3814 177.8982 175.7485 -4.501 -0.1301 179.6204 -175.6825 4.1782 0.2396 -179.8996 -0.2007 -179.9767 179.2741 -0.5019 -0.0641 179.7638 -179.8196 0.0082 0.0235 179.5773 -178.2946 1.2592 -0.1498 179.6048 179.9877 -0.2577 -179.8887 -0.1809 -0.1075 179.6003 -179.9518 0.1618 0.2161 -179.6703 179.9753 0.2682 0.4124 -179.2947 -179.9432 -0.057 0.2968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0375029830 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 0 300.2736063999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1887,.3298,1.4562;5.2157,-.7293,-1.6081;-4.1914,-3.2335,-.5289;-.9279,2.4133,-.0744;-.0865,2.8872,-.9947;-2.1086,2.5445,-1.8954;-.4748,2.1135,1.2642;1.7358,.0536,.4431;-1.1552,-.8269,.8566;.5265,.0712,3.2875;2.1584,-1.258,.209;-2.0247,-1.4715,1.7376;2.5289,1.0905,-.0497;-1.3499,-1.0277,-.5132;3.3281,-1.5348,-.4796;-3.0506,-2.2863,1.2827;3.7038,.8363,-.7412;-2.3711,-1.8329,-.9912;-2.1292,2.2067,-.6286;4.0855,-.4753,-.9421;-3.2064,-2.4513,-.0801;-.8381,2.9527,-2.0697;-1.3166,2.2431,1.9482;.2651,2.8644,1.5441;-.3542,.2467,3.9077;.8733,-.9441,3.4843;1.3085,.7487,3.6333;1.561,-2.0921,.5599;-1.9058,-1.3495,2.8077;2.224,2.1209,.0743;-.6909,-.5523,-1.2305;3.6464,-2.5529,-.6594;-3.7171,-2.7878,1.9715;4.3101,1.6451,-1.1265;-2.5178,-1.9785,-2.0529;-2.972,1.8135,-.0813;-.4524,3.3141,-3.01; 0.000000 5.981834 0.000000 5.985228 9.794395 0.000000 2.816119 7.069130 6.537906 0.000000 3.552882 6.447397 7.384527 1.334001 0.000000 4.627696 8.027812 6.292138 2.174277 2.240032 0.000000 1.912814 6.979531 6.754166 1.444569 2.419050 3.582983 0.000000 1.869750 4.114669 6.846954 3.596009 3.662974 5.143167 3.131168 0.000000 1.871807 6.831792 4.114552 3.378990 4.285362 4.455179 3.045525 3.050247 0.000000 1.880079 6.826181 6.909764 4.347716 5.161637 6.318467 3.044233 3.090842 3.089392 0.000000 2.820664 3.595657 6.690841 4.804623 4.865340 6.090563 4.406178 1.397728 3.403735 3.729215 0.000000 2.867600 8.010541 3.596708 4.424764 5.497377 5.416130 3.934315 4.259430 1.395628 3.360185 4.458772 0.000000 2.884984 3.599890 8.005645 3.701368 3.310815 5.198777 3.434437 1.395474 4.251025 4.023146 2.391645 5.522187 0.000000 2.844068 6.663028 3.597190 3.494502 4.141857 3.904684 3.713782 3.406635 1.398051 4.378835 3.589327 2.391366 4.443834 0.000000 4.132713 2.342134 7.709147 5.819374 5.610589 6.942789 5.550920 2.430972 4.731438 4.961760 1.385248 5.794164 2.777713 4.705552 0.000000 4.167380 8.894558 2.341027 5.332349 6.382617 5.858670 5.098354 5.393419 2.429763 4.730003 5.417002 1.386828 6.656549 2.775159 6.660179 0.000000 4.176251 2.342732 8.885016 4.938091 4.317080 6.167217 4.807700 2.426635 5.378639 5.187589 2.770808 6.654835 1.386783 5.391408 2.414863 7.711621 0.000000 4.149634 7.691444 2.342871 4.577565 5.243979 4.477511 4.925116 4.741525 2.429940 5.507193 4.720959 2.774383 5.783024 1.385481 5.729852 2.416169 6.640178 0.000000 3.638902 7.970393 5.818818 1.339021 2.183996 1.311249 2.515562 4.552156 3.515254 5.191183 5.575771 4.374840 4.824837 3.328939 6.618345 4.968780 5.992904 4.063052 0.000000 4.645942 1.336227 8.734158 5.850772 5.358646 6.956647 5.689132 2.778442 5.551943 5.554691 2.377246 6.745948 2.381425 5.480248 1.382019 7.691102 1.380724 6.597949 6.775977 0.000000 4.649888 8.731165 1.335463 5.371816 6.250645 5.427562 5.486901 5.565361 2.779089 5.624821 5.503564 2.379187 6.740938 2.379239 6.610577 1.381526 7.680976 1.382165 4.812281 7.603942 0.000000 4.512829 7.100592 7.203335 2.068905 1.313344 1.345808 3.456989 4.619902 4.790506 6.234116 5.648133 5.956299 4.345656 4.304424 6.326334 6.601548 5.183925 5.139560 2.073712 6.104457 6.226598 0.000000 2.483785 8.009667 6.662899 2.066621 3.254050 3.935924 1.092433 4.046831 3.262371 3.147683 5.230574 3.787417 4.484283 4.093692 6.460679 4.895442 5.866640 5.134823 2.702129 6.702775 5.451884 4.108068 0.000000 2.537314 6.881863 7.832168 2.060648 2.563152 4.191341 1.090760 3.357980 4.014486 3.302928 4.728797 4.907252 3.288151 4.689328 5.729755 6.131238 4.600098 5.953359 3.299396 5.650722 6.553357 3.779514 1.746769 0.000000 2.512289 7.899420 6.820491 4.569465 5.574693 6.483322 3.238475 4.050768 3.332208 1.091360 4.717786 3.232951 4.968464 4.707441 5.998421 4.536213 6.198985 5.691377 5.250689 6.614577 5.596126 6.579172 2.958292 3.580818 0.000000 2.490885 6.695941 6.855510 5.213457 5.971680 7.071238 4.011856 3.314819 3.321661 1.090787 3.532345 3.424501 4.401133 4.574900 4.699713 4.695254 5.388541 5.598746 5.988115 5.489157 5.623210 6.997135 4.160935 4.317220 1.761782 0.000000 2.483853 6.702494 7.964400 4.638887 5.285594 6.743009 3.264330 3.292938 4.032769 1.090950 4.058960 4.430991 3.894990 5.236133 5.119474 5.808529 4.988134 6.449097 5.666327 5.490379 6.664425 6.479942 3.458941 3.151094 1.758419 1.754207 0.000000 2.924325 4.462584 5.964790 5.186092 5.470324 6.402518 4.725179 2.155891 3.011066 3.631751 1.084285 3.824821 3.381946 3.279965 2.124562 4.671935 3.854860 4.234926 5.788722 3.353051 4.823618 6.174135 5.385363 5.216760 4.510564 3.215995 4.192795 0.000000 3.005634 8.402451 4.461659 4.839599 5.976481 6.109316 4.052507 4.563041 2.154893 2.857435 4.824917 1.083580 5.812585 3.382506 6.183429 2.124592 6.988640 3.857746 4.950210 7.121902 3.353361 6.590763 3.740712 4.905780 2.482994 2.888862 3.926368 4.197975 0.000000 3.043013 4.461462 8.378018 3.168924 2.658647 4.778151 2.949470 2.155975 4.552002 4.172152 3.382226 5.807196 1.081666 4.799173 3.858720 6.978882 2.122554 6.154906 4.410410 3.352424 7.100596 3.829510 4.007808 2.559370 4.985400 4.779751 3.922643 4.292358 6.047362 0.000000 2.961406 5.921327 4.464875 3.191804 3.500151 3.470122 3.657371 3.009403 2.155679 4.720506 3.269391 3.381422 3.802691 1.083934 4.204929 3.858915 4.634786 2.126123 3.169030 4.785714 3.355269 3.606993 4.279041 4.504031 5.210828 4.982910 5.417301 3.263096 4.291755 4.164734 0.000000 4.973992 2.586202 7.868372 6.777129 6.606170 7.786565 6.516088 3.414582 5.322827 5.674272 2.155183 6.251083 3.859380 5.225973 1.081741 6.977979 3.390637 6.069466 7.484085 2.142169 6.878024 7.239506 7.377864 6.755398 6.685826 5.239107 5.898587 2.459241 6.655532 4.940200 4.810475 0.000000 5.023977 9.841120 2.583744 6.246355 7.361097 6.780375 5.919070 6.335880 3.413421 5.283385 6.322092 2.156741 7.624985 3.856873 7.563953 1.081799 8.692744 3.391393 5.850355 8.643951 2.140838 7.587697 5.574301 6.927338 4.926042 5.172962 6.365986 5.507773 2.459402 7.936715 4.940531 7.822950 0.000000 5.038424 2.586444 9.820045 5.397564 4.570581 6.526851 5.369354 3.409338 6.317668 6.022911 3.852414 7.618780 2.153917 6.289344 3.390298 8.685582 1.081703 7.533446 6.482873 2.140220 8.624002 5.394742 6.439841 4.998083 7.003836 6.306680 5.698089 4.936347 7.942487 2.453597 5.463418 4.275667 9.679057 0.000000 4.996719 7.846405 2.588174 5.072581 5.541390 4.544224 5.649918 5.334054 3.412903 6.479923 5.244292 3.855968 6.237132 2.153748 6.070156 3.391867 6.953623 1.081640 4.437996 6.862743 2.142383 5.209467 5.939233 6.643616 6.720235 6.574961 7.376463 4.845274 4.939249 6.619316 2.459317 6.345799 4.276628 7.785183 0.000000 3.815144 8.708377 5.211495 2.130317 3.211458 2.137948 2.852394 5.053242 3.339462 5.159812 5.986617 3.872636 5.548341 3.300007 7.145669 4.321438 6.779183 3.805959 1.079104 7.469140 4.271215 3.131314 2.654014 3.771660 5.021912 5.924821 5.766716 6.017696 4.414486 5.207417 3.481508 7.949989 5.093210 7.358647 4.298024 0.000000 5.409618 7.102249 7.937761 3.107337 2.092283 2.139552 4.439640 5.229049 5.708992 7.150724 6.171129 6.922049 4.753519 5.088324 6.648815 7.519473 5.344289 5.852258 3.115963 6.263284 7.029172 1.078686 5.145673 4.632201 7.567893 7.878141 7.335914 6.784178 7.596573 4.254416 4.262904 7.533064 8.526859 5.386532 5.761442 4.144595 0.000000 C16H15F2N3Si 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 0 300.2736063999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0938,-.0819,1.4503;5.0815,-1.5927,-1.4861;-4.7066,-1.9194,-1.6161;-.3504,2.5053,.4306;.6754,2.96,-.2909;-1.2547,3.3352,-1.3641;-.1324,1.8042,1.6747;1.6478,-.4838,.4914;-1.3942,-.7076,.5027;.1524,-.8297,3.1742;1.7942,-1.7683,-.0399;-2.4804,-1.3073,1.1417;2.702,.4146,.3217;-1.4691,-.5337,-.8825;2.9452,-2.1541,-.7072;-3.6015,-1.7213,.4381;3.8634,.0494,-.3424;-2.5808,-.9345,-1.6057;-1.4955,2.7298,-.2262;3.9662,-1.2328,-.8441;-3.6317,-1.5247,-.929;.0861,3.4519,-1.3565;-.9979,1.9729,2.3196;.7179,2.2678,2.1767;-.7333,-.5937,3.7667;.2411,-1.9159,3.1293;1.0196,-.4607,3.7238;.9908,-2.4903,.0551;-2.4618,-1.4678,2.2132;2.6201,1.4309,.6829;-.643,-.0801,-1.418;3.0491,-3.1492,-1.1184;-4.4373,-2.191,.9392;4.6737,.7533,-.4764;-2.6326,-.7914,-2.6765;-2.4617,2.4375,.1551;.648,3.9157,-2.1519; 0.3230101 0.1859621 0.1557135 -66.10701 -24.70299 -24.69879 -14.41108 -14.33981 -14.30595 -10.27447 -10.26930 -10.23880 -10.21917 -10.21771 -10.20070 -10.19768 -10.19504 -10.19498 -10.19325 -10.19172 -10.18956 -10.18779 -10.18028 -10.17677 -10.16714 -5.28090 -3.63932 -3.63877 -3.63851 -1.24845 -1.24399 -1.10252 -0.91938 -0.88362 -0.87786 -0.85365 -0.77748 -0.77324 -0.77137 -0.75934 -0.73658 -0.71292 -0.64448 -0.64163 -0.63786 -0.63294 -0.62331 -0.60671 -0.56779 -0.56237 -0.55199 -0.53583 -0.51126 -0.50780 -0.49354 -0.48951 -0.48799 -0.48362 -0.47171 -0.46431 -0.45926 -0.44940 -0.44532 -0.44121 -0.43558 -0.42573 -0.42196 -0.41870 -0.41558 -0.41363 -0.38494 -0.37999 -0.36500 -0.36195 -0.35717 -0.33719 -0.33160 -0.32641 -0.29552 -0.28669 -0.28260 -0.27574 -0.26795 -0.26771 -0.25878 -0.04035 -0.03727 -0.03244 -0.02830 -0.01923 -0.00891 0.00426 0.00574 0.00947 0.01814 0.02405 0.02469 0.02926 0.03243 0.03430 0.04168 0.04291 0.04783 0.05088 0.05804 0.05872 0.06192 0.06275 0.06793 0.07342 0.07551 0.07953 0.08071 0.08630 0.08975 0.09268 0.09559 0.09979 0.10151 0.10372 0.10860 0.11264 0.11520 0.11967 0.12194 0.12542 0.13022 0.13344 0.13542 0.13810 0.14145 0.14303 0.14541 0.15008 0.15049 0.15377 0.15568 0.15726 0.16262 0.16464 0.16826 0.17129 0.17443 0.17867 0.18119 0.18551 0.18768 0.19032 0.19512 0.19661 0.19851 0.20340 0.20501 0.20645 0.20701 0.21149 0.21262 0.21814 0.21924 0.22054 0.22403 0.22479 0.22894 0.23155 0.23352 0.23966 0.24401 0.24690 0.24926 0.25137 0.25180 0.25478 0.26128 0.26347 0.26465 0.26895 0.26967 0.27752 0.27875 0.28255 0.28591 0.28966 0.29191 0.29662 0.30593 0.30906 0.30976 0.31264 0.31678 0.32394 0.32950 0.33228 0.33552 0.34015 0.34323 0.35431 0.35566 0.35952 0.36101 0.36259 0.36826 0.37007 0.37244 0.38176 0.38709 0.38935 0.39395 0.40109 0.40396 0.40595 0.41714 0.42313 0.43500 0.44913 0.45639 0.46093 0.46513 0.47477 0.48029 0.48684 0.49473 0.50222 0.52813 0.53715 0.54541 0.54974 0.55423 0.56163 0.56712 0.56946 0.57027 0.57230 0.58516 0.59010 0.59411 0.59693 0.60763 0.61239 0.61898 0.62138 0.62440 0.63730 0.64051 0.64784 0.65531 0.66071 0.66241 0.66602 0.67190 0.67378 0.68209 0.68586 0.69464 0.69634 0.70150 0.70970 0.71175 0.71748 0.72558 0.72850 0.73241 0.73619 0.74451 0.74728 0.75301 0.76044 0.76126 0.76961 0.77981 0.78297 0.78674 0.79446 0.79985 0.80423 0.80913 0.82453 0.83717 0.84087 0.84731 0.85207 0.86235 0.86753 0.86940 0.87341 0.88119 0.88312 0.88710 0.89776 0.90101 0.90678 0.90904 0.91620 0.92226 0.93122 0.93825 0.94671 0.95294 0.96780 0.97342 0.97638 0.98539 0.99996 1.00391 1.01087 1.01728 1.02162 1.03218 1.03380 1.04417 1.04972 1.05952 1.07456 1.08231 1.08622 1.09010 1.10310 1.11889 1.13080 1.14445 1.14593 1.15591 1.16427 1.16861 1.18952 1.20935 1.21691 1.23397 1.25157 1.25962 1.28642 1.29263 1.31373 1.32018 1.33954 1.34522 1.36131 1.36858 1.37901 1.39385 1.42272 1.43436 1.43628 1.44069 1.44493 1.45444 1.47599 1.49895 1.50479 1.50939 1.51236 1.51772 1.53139 1.53742 1.54172 1.55051 1.55853 1.57146 1.57331 1.58370 1.58768 1.59389 1.60115 1.60794 1.61374 1.61945 1.62294 1.64828 1.65622 1.65709 1.66493 1.67184 1.67862 1.68358 1.69264 1.71377 1.71635 1.72810 1.74413 1.74849 1.76392 1.77032 1.77346 1.78284 1.78872 1.79859 1.80091 1.81286 1.81979 1.83712 1.85346 1.87193 1.88636 1.89687 1.90476 1.90487 1.90781 1.90886 1.92120 1.92326 1.93949 1.95454 1.95865 1.96386 1.96749 1.96945 1.98488 1.99203 2.00196 2.01181 2.03919 2.04946 2.05210 2.06668 2.07185 2.07841 2.08216 2.08610 2.10096 2.13456 2.14330 2.14671 2.19901 2.20011 2.21925 2.22675 2.24011 2.24936 2.28213 2.29986 2.31255 2.32140 2.32456 2.33189 2.33677 2.33979 2.37437 2.38653 2.40570 2.41178 2.43429 2.44599 2.45061 2.48745 2.49288 2.51084 2.53406 2.54043 2.55610 2.60279 2.61707 2.61806 2.62401 2.62825 2.63669 2.64063 2.67189 2.67296 2.68435 2.69285 2.69636 2.69914 2.71104 2.71872 2.72308 2.72964 2.73228 2.73807 2.74762 2.75217 2.77096 2.77678 2.78792 2.79586 2.81096 2.81457 2.81797 2.82371 2.84094 2.84810 2.87389 2.89545 2.90354 2.91849 2.92676 2.93819 2.94113 2.94248 2.95168 2.95358 2.96821 3.02515 3.04100 3.06480 3.08445 3.10893 3.11384 3.13317 3.15423 3.17700 3.19613 3.21808 3.22704 3.28726 3.31658 3.34128 3.35803 3.38210 3.44549 3.45498 3.51155 3.51464 3.53479 3.58572 3.60791 3.61102 3.65508 3.67742 3.68358 3.68531 3.75904 3.76356 3.77820 3.78230 3.79856 3.81305 3.82880 3.83193 3.86834 3.87756 3.89281 3.95978 3.98488 3.98749 3.99128 3.99427 4.02614 4.12779 4.13182 4.16057 4.16297 4.16699 4.17303 4.18932 4.49480 4.65642 4.82003 4.83661 4.84220 4.88228 4.88481 5.09000 5.48296 5.95600 6.32122 6.32396 6.43491 6.43830 6.74979 6.75320 11.59678 11.62784 11.68024 23.56077 23.57931 23.87507 23.92606 23.93546 23.96216 23.96808 23.96943 23.98267 23.99527 24.05679 24.06506 24.10634 24.11344 24.19162 24.19890 35.48282 35.57336 35.70778 66.79082 66.79430 141.43954 1-A. -0.4029 -1.2422 3.9659 4.1754 -148.5059 -141.4674 -130.7559 5.3210 -6.9613 3.5298 -8.2629 -1.2243 9.4872 5.3210 -6.9613 3.5298 -16.7043 -56.4209 -12.4617 23.9171 27.3112 45.3611 -3.4140 0.4327 12.3114 -6.9957 -5623.2695 -2907.3945 -1511.1372 123.9375 -60.2696 43.4021 75.8070 -10.4032 52.8180 -1391.2507 -1178.6524 -724.2834 -53.7805 -101.1758 48.8296 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 0 300.2736063999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2081,.2732,1.4846;5.2029,-.6908,-1.7294;-4.2711,-3.1658,-.6028;-.9152,2.4323,-.0089;-.1488,3.1742,-.85;-2.082,2.5802,-1.8637;-.4401,2.0726,1.325;1.7554,.0177,.4507;-1.1522,-.8691,.8608;.5458,-.0163,3.3133;2.3136,-1.2707,.3709;-2.1936,-1.2986,1.7;2.3993,1.0575,-.239;-1.2022,-1.2479,-.4913;3.4733,-1.5204,-.3571;-3.2478,-2.0725,1.2184;3.5613,.827,-.9754;-2.247,-2.019,-.9951;-2.06,2.0857,-.636;4.0749,-.4582,-1.016;-3.2509,-2.4151,-.1253;-.8931,3.233,-1.9448;-1.2628,2.2095,2.0331;.3318,2.7966,1.5914;-.3485,.1372,3.9243;.899,-1.0367,3.4847;1.3197,.6682,3.6721;1.8357,-2.1042,.877;-2.1918,-1.0342,2.7526;1.9866,2.0593,-.2339;-.4146,-.9359,-1.1686;3.9084,-2.5098,-.4233;-4.0521,-2.4105,1.8599;4.0599,1.6222,-1.5155;-2.2939,-2.3084,-2.0374;-2.8229,1.4809,-.1714;-.5665,3.768,-2.8233; 0.000000 6.017273 0.000000 6.020531 9.856527 0.000000 2.855517 7.081311 6.553929 0.000000 3.740771 6.659763 7.566383 1.358355 0.000000 4.666618 7.986696 6.276838 2.196224 2.262206 0.000000 1.919251 6.986389 6.770074 1.460932 2.455367 3.622259 0.000000 1.878394 4.140093 6.896600 3.629539 3.909127 5.162200 3.131656 0.000000 1.882692 6.865032 4.140521 3.422291 4.503559 4.492743 3.062113 3.067401 0.000000 1.882003 6.897297 6.961108 4.378005 5.290974 6.359829 3.047760 3.107816 3.102478 0.000000 2.838530 3.618817 6.920764 4.927647 5.226024 6.256515 4.435222 1.406427 3.523229 3.654643 0.000000 2.878399 8.175501 3.620085 4.298230 5.539849 5.268527 3.818482 4.346046 1.404725 3.428017 4.699156 0.000000 2.896083 3.624630 7.903316 3.595692 3.368504 5.004039 3.396900 1.404066 4.187441 4.148147 2.408271 5.514142 0.000000 2.864769 6.547427 3.620605 3.722765 4.559944 4.160703 3.860771 3.352119 1.405031 4.364323 3.620055 2.405691 4.283603 0.000000 4.155759 2.358607 7.921023 5.916368 5.949898 7.067198 5.572581 2.443234 4.827282 4.929941 1.391832 6.032779 2.795085 4.685345 0.000000 4.185251 9.056071 2.357736 5.219300 6.435067 5.701396 5.007678 5.476323 2.442818 4.796651 5.682399 1.393620 6.618935 2.790587 6.925267 0.000000 4.195458 2.359515 8.799233 4.852784 4.391997 5.975705 4.780603 2.439217 5.335270 5.310057 2.787385 6.692850 1.394802 5.218233 2.428996 7.718965 0.000000 4.174977 7.602969 2.359193 4.749784 5.602927 4.683390 5.038736 4.717841 2.442308 5.511115 4.819237 2.790177 5.623589 1.392843 5.777338 2.429714 6.468092 0.000000 3.595319 7.852042 5.698145 1.350555 2.209803 1.323666 2.543553 4.473811 3.434466 5.177386 5.604279 4.114450 4.593523 3.445242 6.610510 4.705404 5.770450 4.124632 0.000000 4.662662 1.354782 8.783895 5.854083 5.573299 6.917928 5.680744 2.785312 5.569026 5.602942 2.384524 6.883111 2.389278 5.361597 1.387178 7.824309 1.384644 6.511780 6.652296 0.000000 4.667253 8.775704 1.353634 5.382103 6.433423 5.416807 5.490335 5.595834 2.786887 5.656205 5.702543 2.386633 6.632986 2.386108 6.787376 1.386618 7.592041 1.386055 4.683697 7.634775 0.000000 4.661901 7.252810 7.359097 2.095035 1.325140 1.358755 3.498998 4.805284 4.976487 6.346272 5.994020 5.959131 4.299115 4.720806 6.646785 6.610491 5.154560 5.506184 2.095420 6.258440 6.385220 0.000000 2.492708 8.023374 6.700088 2.083400 3.237954 3.999185 1.094133 4.051869 3.296119 3.140663 5.259821 3.644723 4.461075 4.281336 6.485048 4.789511 5.851018 5.293238 2.788391 6.701163 5.477045 4.124120 0.000000 2.528630 6.849647 7.845442 2.061251 2.516795 4.220300 1.091289 3.324132 4.021621 3.304918 4.686157 4.812482 3.263378 4.800895 5.683451 6.054804 4.571346 6.043990 3.344773 5.603872 6.553205 3.767737 1.755752 0.000000 2.506115 7.966740 6.840366 4.589020 5.661937 6.517198 3.242063 4.062840 3.323240 1.093947 4.657890 3.226983 5.072554 4.705857 5.973642 4.539892 6.306291 5.696807 5.246195 6.657957 5.597950 6.657852 2.950743 3.602421 0.000000 2.488701 6.769817 6.926023 5.246956 6.133439 7.111466 4.015658 3.324179 3.334742 1.093351 3.428058 3.580195 4.527950 4.502034 4.649773 4.837836 5.518441 5.561514 5.956955 5.538737 5.670369 7.135884 4.161502 4.312766 1.768496 0.000000 2.485357 6.789953 8.014399 4.653696 5.374601 6.772898 3.252460 3.315191 4.046894 1.093684 3.955440 4.483377 4.076056 5.231213 5.065840 5.864633 5.162309 6.459483 5.656123 5.553305 6.694542 6.559300 3.425089 3.136111 1.768732 1.765989 0.000000 2.944517 4.486579 6.372497 5.378816 5.897608 6.693462 4.777608 2.165771 3.233120 3.458124 1.085900 4.190606 3.399860 3.440083 2.132053 5.094959 3.873064 4.492240 5.917820 3.362572 5.193639 6.625209 5.435523 5.175831 4.368135 2.969336 3.970528 0.000000 3.012725 8.653769 4.486171 4.612226 5.904515 5.863951 3.841744 4.688854 2.164933 2.974007 5.101633 1.085303 5.865392 3.398226 6.480692 2.132403 7.103459 3.875272 4.608057 7.335220 3.363148 6.477737 3.449932 4.731970 2.478428 3.176266 4.009215 4.569774 0.000000 3.050622 4.488270 8.160613 2.934235 2.486417 4.413660 2.884268 2.165688 4.430110 4.355043 3.400266 5.699944 1.083550 4.601285 3.878077 6.824898 2.132614 5.927472 4.066558 3.363153 6.889337 3.549197 3.964936 2.571719 5.141801 4.959441 4.199682 4.311769 5.995621 0.000000 2.981450 5.650717 4.490564 3.597300 4.131018 3.953052 3.907679 2.870605 2.160296 4.674941 3.150377 3.394895 3.571504 1.084611 4.014388 3.875101 4.353424 2.135672 3.481604 4.517375 3.364703 4.267446 4.567731 4.701734 5.205150 4.836164 5.386402 3.257701 4.306252 3.950985 0.000000 5.007714 2.586635 8.207652 6.918293 6.996471 7.991702 6.554714 3.433286 5.472674 5.611269 2.170091 6.573369 3.877697 5.264515 1.082899 7.355010 3.399923 6.201366 7.535623 2.141987 7.166055 7.638598 7.419356 6.708826 6.635444 5.147661 5.794242 2.480179 7.033845 4.960432 4.660504 0.000000 5.049003 10.074512 2.585195 6.065154 7.332709 6.530979 5.781989 6.450519 3.432702 5.383783 6.636125 2.171607 7.619254 3.873230 7.895488 1.082946 8.745478 3.400347 5.514938 8.839144 2.140774 7.503620 5.399472 6.812075 4.946608 5.388913 6.451224 5.977082 2.480308 7.799273 4.957606 8.281999 0.000000 5.065239 2.588873 9.652100 5.260920 4.534827 6.225895 5.340515 3.427975 6.246555 6.192776 3.870018 7.614249 2.169300 6.080789 3.400240 8.632894 1.082924 7.301130 6.200113 2.139588 8.466411 5.225964 6.424110 4.993078 7.157581 6.485585 5.943948 4.955503 8.022241 2.476329 5.165765 4.276610 9.667498 0.000000 5.032817 7.675537 2.588883 5.337656 6.005905 4.896330 5.825458 5.291380 3.431380 6.476682 5.301477 3.872702 6.048960 2.169540 6.058446 3.400782 6.726198 1.082789 4.618169 6.710299 2.140873 5.716480 6.167971 6.791457 6.731082 6.504238 7.383553 5.058511 4.957622 6.375891 2.484064 6.412031 4.276742 7.489542 0.000000 3.658902 8.459115 4.886280 2.137950 3.237002 2.149615 2.875214 4.846498 3.062546 5.072725 5.852246 3.409427 5.239749 3.189857 6.977356 3.839185 6.467673 3.641326 1.078686 7.214748 3.919794 3.152535 2.797246 3.845840 4.970231 5.792912 5.709128 5.971087 3.908236 4.844456 3.554628 7.829348 4.558613 7.014173 4.256872 0.000000 5.601027 7.373150 8.168990 3.134726 2.102639 2.151408 4.483151 5.493189 5.951333 7.294907 6.624688 6.984163 4.777210 5.567869 7.097074 7.591856 5.394688 6.297277 3.137659 6.532191 7.260615 1.079220 5.147745 4.608785 7.665576 8.063728 7.440270 7.344714 7.536162 4.017793 4.988789 8.074357 8.500368 5.264813 6.365903 4.165849 0.000000 C16H15F2N3Si 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 0 300.2736063999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.083,-.1242,1.4685;5.122,-1.5364,-1.5016;-4.7259,-1.9058,-1.6854;-.3632,2.5008,.4368;.6414,3.2017,-.1502;-1.2319,3.3017,-1.4145;-.1451,1.7694,1.6826;1.6579,-.5127,.5214;-1.3994,-.7603,.4978;.1212,-.8601,3.2003;1.9366,-1.85,.1868;-2.6043,-1.0999,1.135;2.5879,.468,.1411;-1.3593,-.8258,-.9051;3.0988,-2.2062,-.4911;-3.7298,-1.4875,.4103;3.7574,.1312,-.5403;-2.4724,-1.2083,-1.6499;-1.4681,2.5705,-.3367;3.9887,-1.2008,-.8394;-3.6377,-1.5314,-.9726;.0688,3.6603,-1.2537;-1.002,1.9439,2.3401;.7231,2.2206,2.1661;-.7895,-.6329,3.7621;.2265,-1.9475,3.1563;.9714,-.4662,3.7644;1.234,-2.6354,.4491;-2.6779,-1.0692,2.2174;2.3989,1.5148,.3475;-.4454,-.5723,-1.4313;3.3197,-3.2337,-.7522;-4.661,-1.7543,.8945;4.4763,.8825,-.8429;-2.4491,-1.2544,-2.7315;-2.3934,2.0776,-.0828;.608,4.2755,-1.9576; 0.3160149 0.1838733 0.1534302 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= 597 596 597 597 597 MxSgAt= 37 MxSgA2= 37. 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= 582 RedAO= T EigKep= 1.04D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 8.50D-07 NBFU= 581 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= 600 600 600 600 600 MxSgAt= 37 MxSgA2= 37. 1 -1.58506808e-01 -4.88717653e-01 1.56030682e+00 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 14 9 9 7 7 7 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 1 1 0.000866067 0.000018453 0.004412386 0.011908821 -0.002676623 -0.007079014 -0.010300471 -0.008164902 -0.004751902 -0.002678027 -0.001914271 0.012001969 0.018610080 0.005975757 -0.001864706 -0.010522156 -0.000211418 -0.011527796 0.001978118 -0.000587075 0.007688166 -0.003749732 0.001000533 0.002045516 0.003411909 0.002419853 0.001003098 0.000286222 0.000093685 0.001106919 -0.002795793 -0.004538750 0.001567475 0.000306291 0.000502638 0.005695478 -0.001093251 0.005709747 0.000969830 0.003242415 0.001891752 -0.003709063 0.001232627 -0.005441873 -0.000587797 -0.003295850 -0.002363040 0.003804809 0.002814824 0.004432664 -0.001757009 -0.000132544 -0.000326688 -0.005595579 -0.013753103 -0.005509033 0.008611114 -0.006834131 0.001615250 0.004002818 0.005865172 0.004757609 0.002623041 0.004380318 0.005455867 -0.016608357 -0.001051749 -0.000662488 0.000365867 0.001263448 0.000147068 -0.000268822 -0.002078459 0.000436220 0.000328523 0.000443653 -0.002021423 -0.000462048 0.001561848 0.001607260 -0.000126845 -0.000730891 -0.000787220 0.000326349 0.000136554 0.000157576 0.001084451 -0.000706166 0.000812340 0.000067727 0.000483425 0.000525090 -0.000481165 0.001357215 -0.000461678 -0.000750708 -0.001210101 -0.000957613 -0.000387097 0.001370209 -0.000131259 -0.000866156 -0.001191220 -0.000869558 -0.000668641 0.000375027 -0.000125721 0.000285790 0.000229399 0.000191268 -0.000498622 0.018610080 0.004584031 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1272.50704438589 -1272.50704689319 -0.000002507302 -1272.50704683341 0.000000059776 -1272.50704694619 -0.000000112774 -1272.50704694840 -0.000000002211 -1272.50704694895 -0.000000000548 -1272.50704694904 -0.000000000091 -1272.50704694894 0.000000000094 -1272.50704694900 -0.000000000053 -1272.50704695 9 1.268093129337e+03 -6.730474285712e+03 2.317348153339e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839509847 LenY= 1839144427 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) PT284721.200S 2021-07-16T20:53:32.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Si F F N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.372116 -0.171995 -0.165128 0.120264 -0.053930 -0.090971 -0.888843 0.851988 0.359847 -0.891799 -1.165310 0.165723 0.367305 -0.574031 -0.127011 -0.135067 -0.132002 -0.173845 -0.282545 -0.330117 -0.353058 -0.058960 0.201754 0.221080 0.164765 0.194667 0.183617 0.142540 0.128834 0.146617 0.153041 0.133756 0.135277 0.135598 0.136330 0.149380 0.130112 -0.00000 -66.11157 -24.70144 -24.69747 -14.41143 -14.34361 -14.30888 -10.27762 -10.27283 -10.24186 -10.22154 -10.22151 -10.20567 -10.20172 -10.20069 -10.19989 -10.19774 -10.19556 -10.19490 -10.19251 -10.18571 -10.18270 -10.17086 -5.28488 -3.64332 -3.64279 -3.64252 -1.24058 -1.23629 -1.08818 -0.91164 -0.88290 -0.87745 -0.84873 -0.77817 -0.77370 -0.77222 -0.76005 -0.73516 -0.71362 -0.64490 -0.63966 -0.63621 -0.63124 -0.62252 -0.60540 -0.56602 -0.56073 -0.54888 -0.53249 -0.50931 -0.50600 -0.49155 -0.48658 -0.48332 -0.47916 -0.47145 -0.46691 -0.45917 -0.45156 -0.44657 -0.44218 -0.43513 -0.42690 -0.42353 -0.41939 -0.41801 -0.41405 -0.38537 -0.38037 -0.36611 -0.36428 -0.35762 -0.33922 -0.33369 -0.32831 -0.29357 -0.28595 -0.28403 -0.27811 -0.26960 -0.26756 -0.26257 -0.04509 -0.04102 -0.03631 -0.03264 -0.02028 -0.01167 0.00327 0.00469 0.00832 0.01743 0.02274 0.02431 0.02832 0.03211 0.03567 0.03926 0.04226 0.04578 0.05229 0.05429 0.05699 0.06038 0.06321 0.06436 0.07071 0.07427 0.07746 0.07980 0.08407 0.08719 0.09332 0.09463 0.09599 0.10061 0.10469 0.10707 0.10888 0.11306 0.11583 0.12025 0.12468 0.12797 0.13018 0.13629 0.13902 0.14031 0.14048 0.14320 0.14692 0.14795 0.15024 0.15565 0.15671 0.15937 0.16202 0.16314 0.16784 0.17366 0.17558 0.17840 0.18264 0.18623 0.18967 0.19261 0.19512 0.19614 0.19913 0.20088 0.20381 0.20428 0.20749 0.21199 0.21484 0.21713 0.21997 0.22299 0.22487 0.22552 0.22797 0.22853 0.23659 0.23997 0.24347 0.24582 0.24810 0.25257 0.25552 0.26000 0.26401 0.26586 0.26761 0.26967 0.27201 0.27607 0.28047 0.28559 0.28866 0.29146 0.29380 0.29789 0.30084 0.30411 0.30958 0.31671 0.31797 0.32537 0.33002 0.33418 0.33711 0.33955 0.34932 0.35171 0.35652 0.35902 0.36267 0.36488 0.36918 0.37324 0.37699 0.38079 0.38520 0.38861 0.39861 0.40234 0.40435 0.40922 0.42039 0.43351 0.45042 0.45335 0.45460 0.46227 0.47078 0.47672 0.48518 0.48993 0.49208 0.52387 0.53388 0.53552 0.54265 0.54879 0.55611 0.56181 0.56308 0.56867 0.57408 0.57942 0.58679 0.58735 0.59192 0.60337 0.60759 0.61477 0.62068 0.63129 0.63473 0.63516 0.64397 0.64924 0.65176 0.65893 0.66315 0.66643 0.67145 0.67412 0.68223 0.68466 0.69344 0.69966 0.70087 0.70580 0.71195 0.71797 0.72125 0.72948 0.73186 0.73801 0.74565 0.75380 0.75741 0.76070 0.76978 0.77438 0.77832 0.78961 0.79279 0.79783 0.80243 0.81520 0.82172 0.82701 0.83806 0.84464 0.84743 0.85203 0.85444 0.86337 0.86604 0.87469 0.87900 0.87995 0.88741 0.89694 0.90421 0.90911 0.91427 0.92454 0.92574 0.92875 0.93933 0.95225 0.95785 0.96995 0.98161 0.98758 0.99274 0.99762 1.00111 1.01210 1.01366 1.02955 1.03276 1.04700 1.04800 1.06000 1.07339 1.07998 1.08018 1.09105 1.09669 1.11755 1.12541 1.13851 1.14541 1.15025 1.16431 1.16777 1.18215 1.19837 1.21531 1.22377 1.23683 1.24943 1.27884 1.29752 1.29964 1.31063 1.32399 1.34514 1.36481 1.37240 1.37324 1.39043 1.42000 1.42878 1.43824 1.44267 1.44623 1.45139 1.45853 1.48430 1.49617 1.49887 1.50407 1.51096 1.52511 1.53049 1.53320 1.53788 1.54911 1.56791 1.57119 1.57560 1.57874 1.58850 1.59473 1.60375 1.60747 1.61311 1.61744 1.64198 1.65038 1.65372 1.65797 1.66356 1.67162 1.67818 1.68065 1.69311 1.70279 1.72821 1.73860 1.73926 1.74682 1.76088 1.76365 1.77720 1.78358 1.78503 1.78958 1.79819 1.80726 1.82478 1.83833 1.86290 1.88154 1.88659 1.89199 1.89586 1.89824 1.90392 1.90878 1.91244 1.92797 1.94251 1.95638 1.95891 1.96023 1.96256 1.97554 1.98702 1.99158 2.00696 2.02867 2.03621 2.04152 2.05940 2.06716 2.07453 2.07734 2.08467 2.09097 2.12854 2.13296 2.14748 2.18897 2.19167 2.20617 2.21982 2.23626 2.24369 2.28081 2.29039 2.30143 2.30430 2.30989 2.31721 2.31936 2.33809 2.36416 2.37504 2.39798 2.40316 2.41845 2.43038 2.43891 2.47864 2.48617 2.50613 2.53173 2.53716 2.55649 2.59030 2.60425 2.61057 2.61141 2.61854 2.62969 2.64173 2.65064 2.66015 2.67024 2.68580 2.68920 2.69026 2.69341 2.70106 2.70911 2.71592 2.72622 2.72936 2.74313 2.75167 2.75795 2.76234 2.77776 2.79599 2.80035 2.80676 2.81111 2.81858 2.83216 2.83702 2.84086 2.86606 2.89873 2.90571 2.91093 2.92324 2.92551 2.93376 2.93720 2.93868 2.95140 2.99587 3.01464 3.04457 3.05667 3.08360 3.10114 3.10860 3.12655 3.16182 3.18197 3.19207 3.20305 3.27166 3.29564 3.31794 3.33979 3.37157 3.42818 3.44014 3.49073 3.49757 3.51270 3.57395 3.58119 3.59243 3.64415 3.66262 3.66601 3.68066 3.75172 3.75637 3.77871 3.78251 3.79189 3.80563 3.81584 3.82252 3.86063 3.86333 3.87210 3.95623 3.97455 3.97723 3.98006 3.98590 4.01974 4.10981 4.11350 4.13710 4.14862 4.15396 4.16246 4.16940 4.46973 4.63558 4.79391 4.81887 4.82703 4.86805 4.86880 5.05923 5.43768 5.94120 6.32416 6.32697 6.43413 6.43756 6.72572 6.72814 11.58818 11.60866 11.66532 23.56332 23.57219 23.86282 23.90246 23.91371 23.93538 23.94579 23.95209 23.96245 23.97386 24.03005 24.03701 24.07952 24.08552 24.16308 24.16947 35.46645 35.53471 35.67939 66.78932 66.79149 141.41980 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Si F F N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.495293 -0.179122 -0.171478 0.147780 -0.047507 -0.077534 -0.997937 0.411449 0.469452 -0.854293 -1.049852 -0.106003 0.636389 -0.603570 -0.183295 -0.065327 -0.207946 -0.039957 -0.319452 -0.268376 -0.365387 -0.051655 0.209119 0.227861 0.165879 0.193593 0.185056 0.139461 0.129104 0.172699 0.156870 0.136971 0.138276 0.139566 0.139017 0.161417 0.133439 -0.00000 -1.55597483e-01 -6.30237387e-01 1.55902154e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3955 -1.6019 3.9626 4.2924 -149.4893 -142.1729 -131.8404 4.1837 -8.0921 2.3325 -8.3218 -1.0053 9.3271 4.1837 -8.0921 2.3325 -28.1100 -53.9253 -8.9741 31.5738 25.9674 48.0968 -3.2490 -1.4211 4.8132 -12.2936 -5720.1240 -2945.9622 -1533.9025 109.4202 -87.4846 15.2966 33.8512 -12.1281 69.7648 -1420.7016 -1199.4640 -746.3120 -64.9788 -91.4931 52.6622 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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) 0 1-A -1272.5070469 5.973E-9 6.865E-6 -8.1537646,0.8443249,7.3094397,0.3091788,-5.3505515,1.8177161 C01 [X(C16H15F2N3Si1)] 0.1122983 -0.2700841 1.6632503 0.000004390 -0.000002022 -0.000005094 0.000017563 -0.000003846 -0.000010590 -0.000014972 -0.000011030 -0.000007387 0.000006921 0.000006522 -0.000013694 -0.000019373 -0.000009173 0.000008214 0.000007090 0.000005499 0.000003951 0.000006189 -0.000000608 0.000003662 0.000004028 0.000009163 -0.000006308 -0.000002413 -0.000003611 -0.000001769 -0.000007178 -0.000005815 0.000003582 -0.000003951 -0.000000348 0.000004038 0.000002572 0.000003006 0.000000366 -0.000000738 -0.000000432 0.000006956 -0.000000069 0.000004566 0.000003260 0.000005634 -0.000003576 -0.000001634 -0.000006536 -0.000005067 -0.000003790 0.000010818 -0.000006690 -0.000006474 -0.000005720 -0.000004300 -0.000004477 0.000007152 0.000006210 -0.000000553 -0.000028094 0.000011715 0.000017081 0.000024382 0.000017654 0.000012598 -0.000004422 -0.000006147 -0.000000253 -0.000001151 -0.000004615 -0.000000078 -0.000005647 0.000003454 0.000001335 0.000003289 0.000001911 0.000001112 0.000001208 0.000002396 0.000001658 0.000000876 0.000002004 -0.000003878 -0.000000695 -0.000000395 -0.000000678 0.000001616 -0.000000968 -0.000000315 -0.000004279 -0.000003430 -0.000001886 0.000001246 -0.000002398 0.000000770 -0.000000411 0.000001496 -0.000000245 0.000001095 -0.000000235 -0.000000885 -0.000000526 -0.000000248 0.000001276 0.000000330 -0.000000015 0.000001205 -0.000000088 -0.000000630 -0.000000908 -0.000000134 0.000000005 -0.000000165 300.2736063999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2081,.2732,1.4846;5.2029,-.6908,-1.7294;-4.2711,-3.1658,-.6028;-.9152,2.4323,-.0089;-.1488,3.1742,-.85;-2.082,2.5802,-1.8637;-.4401,2.0726,1.325;1.7554,.0177,.4507;-1.1522,-.8691,.8608;.5458,-.0163,3.3133;2.3136,-1.2707,.3709;-2.1936,-1.2986,1.7;2.3993,1.0575,-.239;-1.2022,-1.2479,-.4913;3.4733,-1.5204,-.3571;-3.2478,-2.0725,1.2184;3.5613,.827,-.9754;-2.247,-2.019,-.9951;-2.06,2.0857,-.636;4.0749,-.4582,-1.016;-3.2509,-2.4151,-.1253;-.8931,3.233,-1.9448;-1.2628,2.2095,2.0331;.3318,2.7966,1.5914;-.3485,.1372,3.9243;.899,-1.0367,3.4847;1.3197,.6682,3.6721;1.8357,-2.1042,.877;-2.1918,-1.0342,2.7526;1.9865,2.0593,-.2339;-.4146,-.9359,-1.1686;3.9084,-2.5098,-.4233;-4.0521,-2.4105,1.8599;4.0599,1.6222,-1.5155;-2.2939,-2.3084,-2.0374;-2.8229,1.4809,-.1714;-.5665,3.768,-2.8233; Gaussian 16 GINC-BATRES PAULAPLA Optimization flusilazole CONF22 gas EM64L-G16RevC.01 105 C1[X(C16H15F2N3Si)] 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 0 300.2736063999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2081,.2732,1.4846;5.2029,-.6908,-1.7294;-4.2711,-3.1658,-.6028;-.9152,2.4323,-.0089;-.1488,3.1742,-.85;-2.082,2.5802,-1.8637;-.4401,2.0726,1.325;1.7554,.0177,.4507;-1.1522,-.8691,.8608;.5458,-.0163,3.3133;2.3136,-1.2707,.3709;-2.1936,-1.2986,1.7;2.3993,1.0575,-.239;-1.2022,-1.2479,-.4913;3.4733,-1.5204,-.3571;-3.2478,-2.0725,1.2184;3.5613,.827,-.9754;-2.247,-2.019,-.9951;-2.06,2.0857,-.636;4.0749,-.4582,-1.016;-3.2509,-2.4151,-.1253;-.8931,3.233,-1.9448;-1.2628,2.2095,2.0331;.3318,2.7966,1.5914;-.3485,.1372,3.9243;.899,-1.0367,3.4847;1.3197,.6682,3.6721;1.8357,-2.1042,.877;-2.1918,-1.0342,2.7526;1.9866,2.0593,-.2339;-.4146,-.9359,-1.1686;3.9084,-2.5098,-.4233;-4.0521,-2.4105,1.8599;4.0599,1.6222,-1.5155;-2.2939,-2.3084,-2.0374;-2.8229,1.4809,-.1714;-.5665,3.768,-2.8233; Optimization flusilazole CONF22 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 37 28 19 19 14 14 14 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 1 1 27.9769284 18.9984033 18.9984033 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 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 1.0078250 1.0078250 0 1 1 2 2 2 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 1 1 12.2500000 6.7500000 6.7500000 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/flusilazole/gas/CONF22/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 1 1 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 22 7 8 9 10 20 21 5 7 19 22 19 22 23 24 11 13 12 14 25 26 27 15 28 16 29 17 30 18 31 20 32 21 33 20 34 21 35 36 37 1.9193 1.8784 1.8827 1.882 1.3548 1.3536 1.3584 1.4609 1.3506 1.3251 1.3237 1.3588 1.0941 1.0913 1.4064 1.4041 1.4047 1.405 1.0939 1.0934 1.0937 1.3918 1.0859 1.3936 1.0853 1.3948 1.0835 1.3928 1.0846 1.3872 1.0829 1.3866 1.0829 1.3846 1.0829 1.3861 1.0828 1.0787 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A64 A65 7 7 7 8 8 9 5 5 7 4 19 1 1 1 4 4 23 1 1 11 1 1 12 1 1 1 25 25 26 8 8 15 9 9 16 8 8 17 9 9 18 11 11 20 12 12 21 13 13 20 14 14 21 4 4 6 2 2 15 3 3 16 5 5 6 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 8 9 10 9 10 10 7 19 19 22 22 4 23 24 23 24 24 11 13 13 12 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 20 32 32 21 33 33 20 34 34 21 35 35 6 36 36 15 17 17 16 18 18 6 37 37 111.0977 107.2953 106.5962 109.286 111.4735 110.9943 121.0881 109.3235 129.5242 102.6445 102.7273 114.6192 108.5045 111.2692 108.4002 106.836 106.9106 118.8673 123.1904 117.9373 121.5474 120.5394 117.7834 111.9921 110.7238 110.4591 107.9051 107.9022 107.701 121.6471 120.1324 118.2184 121.6063 120.2444 118.1488 121.2668 120.509 118.2027 121.5979 119.8367 118.5653 118.1961 122.0454 119.7581 118.2807 122.0314 119.6876 118.5483 121.7056 119.7446 118.331 121.9117 119.7568 110.4177 122.9152 126.6647 118.6712 118.9257 122.4025 118.72 118.8797 122.4002 114.8857 121.639 123.4744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D92 D93 D94 D95 D96 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 7 8 8 8 9 9 9 7 19 5 5 5 19 19 19 5 5 7 7 4 4 22 22 19 19 1 1 13 13 1 1 11 11 1 1 14 14 1 1 12 12 8 8 28 28 9 9 29 29 8 8 30 30 9 9 31 31 11 11 32 32 12 12 33 33 13 13 34 34 14 14 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 7 7 7 7 7 7 19 19 19 19 22 22 19 19 22 22 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 4 23 24 4 23 24 4 23 24 11 13 11 13 11 13 12 14 12 14 12 14 25 26 27 25 26 27 25 26 27 22 22 1 23 24 1 23 24 6 36 6 36 6 37 4 36 5 37 15 28 15 28 17 30 17 30 16 29 16 29 18 31 18 31 20 32 20 32 21 33 21 33 20 34 20 34 21 35 21 35 2 17 2 17 3 18 3 18 2 15 2 15 3 16 3 16 65.5438 -173.1568 -55.8058 -53.8568 67.4426 -175.2065 -172.8271 -51.5277 65.8233 -175.4375 5.3946 -57.2337 123.5984 65.8278 -113.3401 -85.0955 90.6708 154.3488 -29.8849 31.0028 -153.2309 58.2105 178.695 -62.088 179.6007 -59.9148 59.3023 -58.3186 62.1659 -178.617 177.581 0.2297 -101.7021 136.9413 22.0471 75.0569 -46.2997 -161.1939 -0.3683 179.1018 -177.4274 2.0427 -0.0246 179.6429 0.3271 -179.1184 -0.1879 -179.8485 -178.7387 1.7963 0.4731 -178.9918 178.7938 -2.9266 -0.3814 177.8982 175.7485 -4.501 -0.1301 179.6204 -175.6825 4.1782 0.2396 -179.8996 -0.2007 -179.9767 179.2741 -0.5019 -0.0641 179.7638 -179.8196 0.0082 0.0235 179.5773 -178.2946 1.2592 -0.1498 179.6048 179.9877 -0.2577 -179.8887 -0.1809 -0.1075 179.6003 -179.9518 0.1618 0.2161 -179.6703 179.9753 0.2682 0.4124 -179.2947 -179.9432 -0.057 0.2968 -179.817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00065 0.00112 0.00236 0.00448 0.00824 0.00929 0.00985 0.01697 0.01706 0.01753 0.01754 0.02041 0.02049 0.02227 0.02247 0.02293 0.02459 0.02478 0.02593 0.02661 0.02785 0.02858 0.02879 0.02967 0.03392 0.03392 0.03576 0.03645 0.03854 0.04013 0.04086 0.04934 0.05721 0.06918 0.07232 0.08293 0.08940 0.10228 0.10398 0.10413 0.10855 0.10913 0.10948 0.11083 0.11332 0.11612 0.11766 0.12026 0.12452 0.12823 0.12892 0.14143 0.15236 0.15413 0.17309 0.17494 0.17559 0.17638 0.18442 0.18529 0.18611 0.18803 0.20861 0.21669 0.21706 0.21743 0.23519 0.23932 0.25924 0.28757 0.28843 0.31787 0.33176 0.33288 0.33388 0.34025 0.34198 0.34882 0.35158 0.35304 0.35659 0.35770 0.35848 0.36001 0.36008 0.36593 0.36740 0.36792 0.37064 0.37418 0.40529 0.40647 0.40819 0.42349 0.42514 0.46095 0.46123 0.46530 0.46538 0.46732 0.50748 0.50915 0.50938 0.59469 Angle between quadratic step and forces= 78.35 degrees. 1 2 0.00059429 0.00000015 0.00000010 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 A64 A65 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 D92 D93 D94 D95 D96 3.62686 3.54965 3.55777 3.55647 2.56017 2.55800 2.56692 2.76076 2.55218 2.50415 2.50137 2.56767 2.06761 2.06224 2.65776 2.65330 2.65455 2.65512 2.06726 2.06613 2.06676 2.63018 2.05205 2.63356 2.05092 2.63579 2.04761 2.63209 2.04962 2.62139 2.04638 2.62033 2.04647 2.61660 2.04643 2.61926 2.04617 2.03842 2.03943 1.93902 1.87266 1.86046 1.90740 1.94558 1.93722 2.11339 1.90806 2.26062 1.79148 1.79293 2.00048 1.89376 1.94201 1.89194 1.86464 1.86594 2.07463 2.15008 2.05839 2.12140 2.10381 2.05571 1.95463 1.93250 1.92787 1.88330 1.88325 1.87974 2.12314 2.09671 2.06330 2.12243 2.09866 2.06209 2.11650 2.10328 2.06303 2.12228 2.09155 2.06935 2.06291 2.13009 2.09017 2.06439 2.12985 2.08894 2.06906 2.12416 2.08994 2.06527 2.12776 2.09015 1.92715 2.14527 2.21072 2.07120 2.07564 2.13633 2.07206 2.07484 2.13629 2.00513 2.12300 2.15504 1.14395 -3.02216 -0.97400 -0.93998 1.17710 -3.05793 -3.01640 -0.89933 1.14883 -3.06196 0.09415 -0.99892 2.15720 1.14891 -1.97816 -1.48520 1.58250 2.69389 -0.52159 0.54110 -2.67438 1.01596 3.11882 -1.08364 3.13462 -1.04571 1.03502 -1.01785 1.08500 -3.11746 3.09937 0.00401 -1.77504 2.39008 0.38479 1.30999 -0.80808 -2.81336 -0.00643 3.12592 -3.09669 0.03565 -0.00043 3.13536 0.00571 -3.12621 -0.00328 -3.13895 -3.11958 0.03135 0.00826 -3.12400 3.12054 -0.05108 -0.00666 3.10491 3.06739 -0.07856 -0.00227 3.13497 -3.06624 0.07292 0.00418 -3.13984 -0.00350 -3.14119 3.12892 -0.00876 -0.00112 3.13747 -3.13844 0.00014 0.00041 3.13422 -3.11183 0.02198 -0.00261 3.13469 3.14138 -0.00450 -3.13965 -0.00316 -0.00188 3.13462 -3.14075 0.00282 0.00377 -3.13584 3.14116 0.00468 0.00720 -3.12928 -3.14060 -0.00099 0.00518 -3.13840 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00000 -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 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 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 0.00001 -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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00002 0.00007 0.00007 -0.00006 0.00000 -0.00001 0.00001 -0.00000 -0.00003 0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00003 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00022 -0.00017 -0.00011 0.00005 -0.00008 0.00009 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00003 -0.00024 0.00022 -0.00009 0.00006 0.00001 -0.00012 0.00008 0.00003 0.00000 -0.00003 0.00002 0.00007 0.00010 -0.00017 0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00005 0.00006 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00003 -0.00002 0.00005 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00001 0.00009 -0.00017 -0.00019 0.00001 -0.00025 -0.00027 0.00005 -0.00021 -0.00023 -0.00027 -0.00014 -0.00032 -0.00019 -0.00022 -0.00009 -0.00015 -0.00031 -0.00034 -0.00049 -0.00034 -0.00049 -0.00052 -0.00036 -0.00043 -0.00037 -0.00021 -0.00028 -0.00030 -0.00014 -0.00021 -0.00005 0.00000 0.00088 0.00123 0.00123 0.00082 0.00116 0.00116 -0.00001 -0.00003 0.00005 0.00003 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00002 0.00015 0.00016 0.00002 0.00003 -0.00016 -0.00024 -0.00003 -0.00011 -0.00017 -0.00020 -0.00002 -0.00004 0.00018 0.00023 0.00003 0.00008 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00008 0.00009 -0.00001 -0.00000 -0.00006 -0.00006 -0.00002 -0.00003 -0.00002 -0.00004 0.00003 0.00004 0.00003 0.00004 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 -0.00003 -0.00002 0.00002 0.00007 0.00007 -0.00006 0.00000 -0.00001 0.00001 -0.00000 -0.00003 0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00003 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00022 -0.00017 -0.00011 0.00005 -0.00008 0.00009 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00003 -0.00024 0.00022 -0.00009 0.00006 0.00001 -0.00012 0.00008 0.00003 0.00000 -0.00003 0.00002 0.00007 0.00010 -0.00017 0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00005 0.00006 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00003 -0.00002 0.00005 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00001 0.00009 -0.00017 -0.00019 0.00001 -0.00025 -0.00027 0.00005 -0.00021 -0.00023 -0.00027 -0.00014 -0.00032 -0.00019 -0.00022 -0.00009 -0.00015 -0.00031 -0.00034 -0.00049 -0.00034 -0.00049 -0.00052 -0.00036 -0.00043 -0.00037 -0.00021 -0.00028 -0.00030 -0.00014 -0.00021 -0.00005 0.00000 0.00088 0.00123 0.00123 0.00082 0.00116 0.00116 -0.00001 -0.00003 0.00005 0.00003 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00002 0.00015 0.00016 0.00002 0.00003 -0.00016 -0.00024 -0.00003 -0.00011 -0.00017 -0.00020 -0.00002 -0.00004 0.00018 0.00023 0.00003 0.00008 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00008 0.00009 -0.00001 -0.00000 -0.00006 -0.00006 -0.00002 -0.00003 -0.00002 -0.00004 0.00003 0.00004 0.00003 0.00004 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00003 -0.00002 -0.00003 3.62687 3.54962 3.55776 3.55649 2.56024 2.55806 2.56685 2.76076 2.55216 2.50416 2.50136 2.56765 2.06761 2.06223 2.65777 2.65328 2.65454 2.65512 2.06725 2.06613 2.06677 2.63018 2.05206 2.63357 2.05092 2.63581 2.04761 2.63210 2.04962 2.62138 2.04638 2.62031 2.04647 2.61657 2.04643 2.61925 2.04617 2.03842 2.03943 1.93924 1.87248 1.86034 1.90745 1.94550 1.93731 2.11341 1.90806 2.26060 1.79150 1.79293 2.00052 1.89353 1.94223 1.89185 1.86470 1.86595 2.07451 2.15016 2.05843 2.12141 2.10378 2.05573 1.95470 1.93259 1.92771 1.88334 1.88323 1.87972 2.12313 2.09671 2.06331 2.12242 2.09865 2.06211 2.11649 2.10323 2.06309 2.12228 2.09155 2.06936 2.06289 2.13011 2.09018 2.06437 2.12986 2.08895 2.06904 2.12417 2.08995 2.06524 2.12778 2.09016 1.92715 2.14528 2.21071 2.07117 2.07563 2.13637 2.07204 2.07482 2.13633 2.00512 2.12300 2.15505 1.14404 -3.02233 -0.97418 -0.93997 1.17684 -3.05819 -3.01635 -0.89954 1.14861 -3.06223 0.09402 -0.99924 2.15701 1.14869 -1.97824 -1.48535 1.58219 2.69356 -0.52208 0.54077 -2.67488 1.01544 3.11846 -1.08407 3.13425 -1.04592 1.03473 -1.01815 1.08486 -3.11766 3.09932 0.00401 -1.77415 2.39130 0.38602 1.31081 -0.80692 -2.81220 -0.00644 3.12589 -3.09664 0.03568 -0.00042 3.13534 0.00572 -3.12617 -0.00329 -3.13893 -3.11943 0.03151 0.00828 -3.12396 3.12038 -0.05132 -0.00668 3.10480 3.06722 -0.07876 -0.00229 3.13492 -3.06606 0.07316 0.00421 -3.13976 -0.00349 -3.14117 3.12892 -0.00876 -0.00113 3.13746 -3.13843 0.00016 0.00041 3.13423 -3.11174 0.02207 -0.00262 3.13469 3.14132 -0.00455 -3.13967 -0.00319 -0.00190 3.13458 -3.14072 0.00286 0.00380 -3.13580 3.14118 0.00471 0.00720 -3.12926 -3.14062 -0.00102 0.00516 -3.13843 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.002073 0.000594 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.726198e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1872.5631167495 37 37 37 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 -0.0371606622 0.000000 6.017273 0.000000 6.020531 9.856527 0.000000 2.855517 7.081311 6.553929 0.000000 3.740771 6.659763 7.566383 1.358355 0.000000 4.666618 7.986696 6.276838 2.196224 2.262206 0.000000 1.919251 6.986389 6.770074 1.460932 2.455367 3.622259 0.000000 1.878394 4.140093 6.896600 3.629539 3.909127 5.162200 3.131656 0.000000 1.882692 6.865032 4.140521 3.422291 4.503559 4.492743 3.062113 3.067401 0.000000 1.882003 6.897297 6.961108 4.378005 5.290974 6.359829 3.047760 3.107816 3.102478 0.000000 2.838530 3.618817 6.920764 4.927647 5.226024 6.256515 4.435222 1.406427 3.523229 3.654643 0.000000 2.878399 8.175501 3.620085 4.298230 5.539849 5.268527 3.818482 4.346046 1.404725 3.428017 4.699156 0.000000 2.896083 3.624630 7.903316 3.595692 3.368504 5.004039 3.396900 1.404066 4.187441 4.148147 2.408271 5.514142 0.000000 2.864769 6.547427 3.620605 3.722765 4.559944 4.160703 3.860771 3.352119 1.405031 4.364323 3.620055 2.405691 4.283603 0.000000 4.155759 2.358607 7.921023 5.916368 5.949898 7.067198 5.572581 2.443234 4.827282 4.929941 1.391832 6.032779 2.795085 4.685345 0.000000 4.185251 9.056071 2.357736 5.219300 6.435067 5.701396 5.007678 5.476323 2.442818 4.796651 5.682399 1.393620 6.618935 2.790587 6.925267 0.000000 4.195458 2.359515 8.799233 4.852784 4.391997 5.975705 4.780603 2.439217 5.335270 5.310057 2.787385 6.692850 1.394802 5.218233 2.428996 7.718965 0.000000 4.174977 7.602969 2.359193 4.749784 5.602927 4.683390 5.038736 4.717841 2.442308 5.511115 4.819237 2.790177 5.623589 1.392843 5.777338 2.429714 6.468092 0.000000 3.595319 7.852042 5.698145 1.350555 2.209803 1.323666 2.543553 4.473811 3.434466 5.177386 5.604279 4.114450 4.593523 3.445242 6.610510 4.705404 5.770450 4.124632 0.000000 4.662662 1.354782 8.783895 5.854083 5.573299 6.917928 5.680744 2.785312 5.569026 5.602942 2.384524 6.883111 2.389278 5.361597 1.387178 7.824309 1.384644 6.511780 6.652296 0.000000 4.667253 8.775704 1.353634 5.382103 6.433423 5.416807 5.490335 5.595834 2.786887 5.656205 5.702543 2.386633 6.632986 2.386108 6.787376 1.386618 7.592041 1.386055 4.683697 7.634775 0.000000 4.661901 7.252810 7.359097 2.095035 1.325140 1.358755 3.498998 4.805284 4.976487 6.346272 5.994020 5.959131 4.299115 4.720806 6.646785 6.610491 5.154560 5.506184 2.095420 6.258440 6.385220 0.000000 2.492708 8.023374 6.700088 2.083400 3.237954 3.999185 1.094133 4.051869 3.296119 3.140663 5.259821 3.644723 4.461075 4.281336 6.485048 4.789511 5.851018 5.293238 2.788391 6.701163 5.477045 4.124120 0.000000 2.528630 6.849647 7.845442 2.061251 2.516795 4.220300 1.091289 3.324132 4.021621 3.304918 4.686157 4.812482 3.263378 4.800895 5.683451 6.054804 4.571346 6.043990 3.344773 5.603872 6.553205 3.767737 1.755752 0.000000 2.506115 7.966740 6.840366 4.589020 5.661937 6.517198 3.242063 4.062840 3.323240 1.093947 4.657890 3.226983 5.072554 4.705857 5.973642 4.539892 6.306291 5.696807 5.246195 6.657957 5.597950 6.657852 2.950743 3.602421 0.000000 2.488701 6.769817 6.926023 5.246956 6.133439 7.111466 4.015658 3.324179 3.334742 1.093351 3.428058 3.580195 4.527950 4.502034 4.649773 4.837836 5.518441 5.561514 5.956955 5.538737 5.670369 7.135884 4.161502 4.312766 1.768496 0.000000 2.485357 6.789953 8.014399 4.653696 5.374601 6.772898 3.252460 3.315191 4.046894 1.093684 3.955440 4.483377 4.076056 5.231213 5.065840 5.864633 5.162309 6.459483 5.656123 5.553305 6.694542 6.559300 3.425089 3.136111 1.768732 1.765989 0.000000 2.944517 4.486579 6.372497 5.378816 5.897608 6.693462 4.777608 2.165771 3.233120 3.458124 1.085900 4.190606 3.399860 3.440083 2.132053 5.094959 3.873064 4.492240 5.917820 3.362572 5.193639 6.625209 5.435523 5.175831 4.368135 2.969336 3.970528 0.000000 3.012725 8.653769 4.486171 4.612226 5.904515 5.863951 3.841744 4.688854 2.164933 2.974007 5.101633 1.085303 5.865392 3.398226 6.480692 2.132403 7.103459 3.875272 4.608057 7.335220 3.363148 6.477737 3.449932 4.731970 2.478428 3.176266 4.009215 4.569774 0.000000 3.050622 4.488270 8.160613 2.934235 2.486417 4.413660 2.884268 2.165688 4.430110 4.355043 3.400266 5.699944 1.083550 4.601285 3.878077 6.824898 2.132614 5.927472 4.066558 3.363153 6.889337 3.549197 3.964936 2.571719 5.141801 4.959441 4.199682 4.311769 5.995621 0.000000 2.981450 5.650717 4.490564 3.597300 4.131018 3.953052 3.907679 2.870605 2.160296 4.674941 3.150377 3.394895 3.571504 1.084611 4.014388 3.875101 4.353424 2.135672 3.481604 4.517375 3.364703 4.267446 4.567731 4.701734 5.205150 4.836164 5.386402 3.257701 4.306252 3.950985 0.000000 5.007714 2.586635 8.207652 6.918293 6.996471 7.991702 6.554714 3.433286 5.472674 5.611269 2.170091 6.573369 3.877697 5.264515 1.082899 7.355010 3.399923 6.201366 7.535623 2.141987 7.166055 7.638598 7.419356 6.708826 6.635444 5.147661 5.794242 2.480179 7.033845 4.960432 4.660504 0.000000 5.049003 10.074512 2.585195 6.065154 7.332709 6.530979 5.781989 6.450519 3.432702 5.383783 6.636125 2.171607 7.619254 3.873230 7.895488 1.082946 8.745478 3.400347 5.514938 8.839144 2.140774 7.503620 5.399472 6.812075 4.946608 5.388913 6.451224 5.977082 2.480308 7.799273 4.957606 8.281999 0.000000 5.065239 2.588873 9.652100 5.260920 4.534827 6.225895 5.340515 3.427975 6.246555 6.192776 3.870018 7.614249 2.169300 6.080789 3.400240 8.632894 1.082924 7.301130 6.200113 2.139588 8.466411 5.225964 6.424110 4.993078 7.157581 6.485585 5.943948 4.955503 8.022241 2.476329 5.165765 4.276610 9.667498 0.000000 5.032817 7.675537 2.588883 5.337656 6.005905 4.896330 5.825458 5.291380 3.431380 6.476682 5.301477 3.872702 6.048960 2.169540 6.058446 3.400782 6.726198 1.082789 4.618169 6.710299 2.140873 5.716480 6.167971 6.791457 6.731082 6.504238 7.383553 5.058511 4.957622 6.375891 2.484064 6.412031 4.276742 7.489542 0.000000 3.658902 8.459115 4.886280 2.137950 3.237002 2.149615 2.875214 4.846498 3.062546 5.072725 5.852246 3.409427 5.239749 3.189857 6.977356 3.839185 6.467673 3.641326 1.078686 7.214748 3.919794 3.152535 2.797246 3.845840 4.970231 5.792912 5.709128 5.971087 3.908236 4.844456 3.554628 7.829348 4.558613 7.014173 4.256872 0.000000 5.601027 7.373150 8.168990 3.134726 2.102639 2.151408 4.483151 5.493189 5.951333 7.294907 6.624688 6.984163 4.777210 5.567869 7.097074 7.591856 5.394688 6.297277 3.137659 6.532191 7.260615 1.079220 5.147745 4.608785 7.665576 8.063728 7.440270 7.344714 7.536162 4.017793 4.988789 8.074357 8.500368 5.264813 6.365903 4.165849 0.000000 C16H15F2N3Si 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 0 300.2736063999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.083,-.1242,1.4685;5.122,-1.5364,-1.5016;-4.7259,-1.9058,-1.6854;-.3632,2.5008,.4368;.6414,3.2017,-.1502;-1.2319,3.3017,-1.4145;-.1451,1.7694,1.6826;1.6579,-.5127,.5214;-1.3994,-.7603,.4978;.1212,-.8601,3.2003;1.9366,-1.85,.1868;-2.6043,-1.0999,1.135;2.5879,.468,.1411;-1.3593,-.8258,-.9051;3.0988,-2.2062,-.4911;-3.7298,-1.4875,.4103;3.7574,.1312,-.5403;-2.4724,-1.2083,-1.6499;-1.4681,2.5705,-.3367;3.9887,-1.2008,-.8394;-3.6377,-1.5314,-.9726;.0688,3.6603,-1.2537;-1.002,1.9439,2.3401;.7231,2.2206,2.1661;-.7895,-.6329,3.7621;.2265,-1.9475,3.1563;.9714,-.4662,3.7644;1.234,-2.6354,.4491;-2.6779,-1.0692,2.2174;2.3989,1.5148,.3475;-.4454,-.5723,-1.4313;3.3197,-3.2337,-.7522;-4.661,-1.7543,.8945;4.4763,.8825,-.8429;-2.4491,-1.2544,-2.7315;-2.3934,2.0776,-.0828;.608,4.2755,-1.9576; 0.3160149 0.1838733 0.1534302 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= 582 RedAO= T EigKep= 1.04D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 8.50D-07 NBFU= 581 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= 600 600 600 600 600 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.50704694901 -1272.50704695 1 1.268093128850e+03 -6.730474285419e+03 2.317348153532e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839509847 LenY= 1839144427 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11426 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1840250880 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= 820000000 NMat= 111 IRICut= 277 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.69% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.09D-14 1.00D-09 XBig12= 2.74D+02 5.19D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.09D-14 1.00D-09 XBig12= 6.73D+01 1.47D+00. 111 vectors produced by pass 2 Test12= 4.09D-14 1.00D-09 XBig12= 6.86D-01 6.06D-02. 111 vectors produced by pass 3 Test12= 4.09D-14 1.00D-09 XBig12= 3.63D-03 4.66D-03. 111 vectors produced by pass 4 Test12= 4.09D-14 1.00D-09 XBig12= 8.97D-06 2.18D-04. 108 vectors produced by pass 5 Test12= 4.09D-14 1.00D-09 XBig12= 1.40D-08 8.53D-06. 44 vectors produced by pass 6 Test12= 4.09D-14 1.00D-09 XBig12= 1.63D-11 3.01D-07. 3 vectors produced by pass 7 Test12= 4.09D-14 1.00D-09 XBig12= 1.89D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 710 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.754 13.833 201.470 -10.415 -6.733 206.793 387.761 32.081 309.228 -22.709 -5.834 345.064 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT96798.100S 2021-07-17T00:16:05.000 -66.11157 -24.70144 -24.69747 -14.41143 -14.34361 -14.30888 -10.27762 -10.27283 -10.24186 -10.22154 -10.22151 -10.20567 -10.20172 -10.20069 -10.19989 -10.19774 -10.19556 -10.19490 -10.19251 -10.18571 -10.18270 -10.17086 -5.28488 -3.64332 -3.64279 -3.64252 -1.24058 -1.23629 -1.08818 -0.91164 -0.88290 -0.87745 -0.84873 -0.77817 -0.77370 -0.77222 -0.76005 -0.73516 -0.71362 -0.64490 -0.63966 -0.63621 -0.63124 -0.62252 -0.60540 -0.56602 -0.56073 -0.54888 -0.53249 -0.50931 -0.50600 -0.49155 -0.48658 -0.48332 -0.47916 -0.47145 -0.46691 -0.45917 -0.45156 -0.44657 -0.44218 -0.43513 -0.42690 -0.42353 -0.41939 -0.41801 -0.41405 -0.38537 -0.38037 -0.36611 -0.36428 -0.35762 -0.33922 -0.33369 -0.32831 -0.29357 -0.28595 -0.28403 -0.27811 -0.26960 -0.26756 -0.26257 -0.04509 -0.04102 -0.03631 -0.03264 -0.02028 -0.01167 0.00327 0.00469 0.00832 0.01743 0.02274 0.02431 0.02832 0.03211 0.03567 0.03926 0.04226 0.04578 0.05229 0.05429 0.05699 0.06038 0.06321 0.06436 0.07071 0.07427 0.07746 0.07980 0.08407 0.08719 0.09332 0.09463 0.09599 0.10061 0.10469 0.10707 0.10888 0.11306 0.11583 0.12025 0.12468 0.12797 0.13018 0.13629 0.13902 0.14031 0.14048 0.14320 0.14692 0.14795 0.15024 0.15565 0.15671 0.15937 0.16202 0.16314 0.16784 0.17366 0.17558 0.17840 0.18264 0.18623 0.18967 0.19261 0.19512 0.19614 0.19913 0.20088 0.20381 0.20428 0.20749 0.21199 0.21484 0.21713 0.21997 0.22299 0.22487 0.22552 0.22797 0.22853 0.23659 0.23997 0.24347 0.24582 0.24810 0.25257 0.25552 0.26000 0.26401 0.26586 0.26761 0.26967 0.27201 0.27607 0.28047 0.28559 0.28866 0.29146 0.29380 0.29789 0.30084 0.30411 0.30958 0.31671 0.31797 0.32537 0.33002 0.33418 0.33711 0.33955 0.34932 0.35171 0.35652 0.35902 0.36267 0.36488 0.36918 0.37324 0.37699 0.38079 0.38520 0.38861 0.39861 0.40234 0.40435 0.40922 0.42039 0.43351 0.45042 0.45335 0.45460 0.46227 0.47078 0.47672 0.48518 0.48993 0.49208 0.52387 0.53388 0.53552 0.54265 0.54879 0.55611 0.56181 0.56308 0.56867 0.57408 0.57942 0.58679 0.58735 0.59192 0.60337 0.60759 0.61477 0.62068 0.63129 0.63473 0.63516 0.64397 0.64924 0.65176 0.65893 0.66315 0.66643 0.67145 0.67412 0.68223 0.68466 0.69344 0.69966 0.70087 0.70580 0.71195 0.71797 0.72125 0.72948 0.73186 0.73801 0.74565 0.75380 0.75741 0.76070 0.76978 0.77438 0.77832 0.78961 0.79279 0.79783 0.80243 0.81520 0.82172 0.82701 0.83806 0.84464 0.84743 0.85203 0.85444 0.86337 0.86604 0.87469 0.87900 0.87995 0.88741 0.89694 0.90421 0.90911 0.91427 0.92454 0.92574 0.92875 0.93933 0.95225 0.95785 0.96995 0.98161 0.98758 0.99274 0.99762 1.00111 1.01210 1.01366 1.02955 1.03276 1.04700 1.04800 1.06000 1.07339 1.07998 1.08018 1.09105 1.09669 1.11755 1.12541 1.13851 1.14541 1.15025 1.16431 1.16777 1.18215 1.19837 1.21531 1.22377 1.23683 1.24943 1.27884 1.29752 1.29964 1.31063 1.32399 1.34514 1.36481 1.37240 1.37324 1.39043 1.42000 1.42878 1.43824 1.44267 1.44623 1.45139 1.45853 1.48430 1.49617 1.49887 1.50407 1.51096 1.52511 1.53049 1.53320 1.53788 1.54911 1.56791 1.57119 1.57560 1.57874 1.58850 1.59473 1.60375 1.60747 1.61311 1.61744 1.64198 1.65038 1.65372 1.65797 1.66356 1.67162 1.67818 1.68065 1.69311 1.70279 1.72821 1.73860 1.73926 1.74682 1.76088 1.76365 1.77720 1.78358 1.78503 1.78958 1.79819 1.80726 1.82478 1.83833 1.86290 1.88154 1.88659 1.89199 1.89586 1.89824 1.90392 1.90878 1.91244 1.92797 1.94251 1.95638 1.95891 1.96023 1.96256 1.97554 1.98702 1.99158 2.00696 2.02867 2.03621 2.04152 2.05940 2.06716 2.07453 2.07734 2.08467 2.09097 2.12854 2.13296 2.14748 2.18897 2.19167 2.20617 2.21982 2.23626 2.24369 2.28081 2.29039 2.30143 2.30430 2.30989 2.31721 2.31936 2.33809 2.36416 2.37504 2.39798 2.40316 2.41845 2.43038 2.43891 2.47864 2.48617 2.50613 2.53173 2.53716 2.55649 2.59030 2.60425 2.61057 2.61141 2.61854 2.62969 2.64173 2.65064 2.66015 2.67024 2.68580 2.68920 2.69026 2.69341 2.70106 2.70911 2.71592 2.72622 2.72936 2.74313 2.75167 2.75795 2.76234 2.77776 2.79599 2.80035 2.80676 2.81111 2.81858 2.83216 2.83702 2.84086 2.86606 2.89873 2.90571 2.91093 2.92324 2.92551 2.93376 2.93720 2.93868 2.95140 2.99587 3.01464 3.04457 3.05667 3.08360 3.10114 3.10860 3.12655 3.16182 3.18197 3.19207 3.20305 3.27166 3.29564 3.31794 3.33979 3.37157 3.42818 3.44014 3.49073 3.49757 3.51270 3.57395 3.58119 3.59243 3.64415 3.66262 3.66601 3.68066 3.75172 3.75637 3.77871 3.78251 3.79189 3.80563 3.81584 3.82252 3.86063 3.86333 3.87210 3.95623 3.97455 3.97723 3.98006 3.98590 4.01974 4.10981 4.11350 4.13710 4.14862 4.15396 4.16246 4.16940 4.46973 4.63558 4.79391 4.81887 4.82703 4.86805 4.86880 5.05923 5.43768 5.94120 6.32416 6.32697 6.43413 6.43756 6.72572 6.72814 11.58818 11.60866 11.66532 23.56332 23.57219 23.86282 23.90246 23.91371 23.93538 23.94579 23.95209 23.96245 23.97386 24.03005 24.03701 24.07952 24.08552 24.16308 24.16947 35.46645 35.53471 35.67939 66.78932 66.79149 141.41980 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Si F F N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.495293 -0.179122 -0.171478 0.147780 -0.047507 -0.077534 -0.997936 0.411449 0.469451 -0.854293 -1.049853 -0.106003 0.636389 -0.603570 -0.183295 -0.065327 -0.207946 -0.039957 -0.319452 -0.268376 -0.365386 -0.051655 0.209119 0.227861 0.165879 0.193593 0.185056 0.139461 0.129104 0.172699 0.156870 0.136971 0.138276 0.139566 0.139017 0.161417 0.133439 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Si F F N N N C C C C C C C C C C C C C C C C 1.495293 -0.179122 -0.171478 0.147780 -0.047507 -0.077534 -0.560957 0.411449 0.469451 -0.309765 -0.910392 0.023100 0.809088 -0.446700 -0.046324 0.072949 -0.068380 0.099060 -0.158034 -0.268376 -0.365386 0.081784 -0.00000 -1.55596558e-01 -6.30236059e-01 1.55902308e+00 2.59753621e+02 1.38331902e+01 2.01470174e+02 -1.04150295e+01 -6.73342991e+00 2.06793125e+02 -1.9867 -0.0012 -0.0010 -0.0008 1.2632 3.7590 8.9415 17.9242 28.3412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 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|A|A|A 8.9275 17.8566 28.3338 37.3072 46.3517 71.7232 91.7398 100.3898 121.4920 151.0632 155.5971 158.7090 178.9772 217.4139 221.8854 291.3016 302.4146 349.9315 363.4719 388.3573 397.3089 411.9857 415.4948 421.9867 426.8797 525.5980 527.2416 590.4298 627.5391 634.8438 643.4448 645.8428 663.9678 690.0994 711.8520 716.6869 729.3308 748.7607 756.9189 817.6979 819.1537 833.8522 835.9299 837.5069 841.1015 847.9616 850.3808 853.8996 893.5307 962.5967 963.2170 973.9278 988.1481 992.4714 1028.6181 1031.5859 1032.0932 1118.0769 1120.7348 1122.7173 1125.1070 1137.8016 1164.6629 1186.8314 1190.3710 1227.1873 1249.2191 1251.4607 1271.1595 1296.0700 1300.4154 1304.5622 1307.4957 1324.6143 1332.0574 1340.9424 1382.3690 1415.8918 1419.1699 1442.0264 1460.3131 1461.8912 1470.8785 1528.5310 1533.2809 1533.3849 1616.0396 1618.5537 1628.1933 1629.5482 3022.9141 3043.2030 3094.2547 3099.5213 3105.4638 3150.3151 3158.0625 3167.9542 3180.9184 3196.5038 3196.5519 3198.4102 3199.4374 3245.5064 3252.4865 5.7413 4.3505 6.3951 7.6431 5.1367 5.2179 6.2889 3.7468 4.7746 1.5509 2.4615 3.9626 2.8730 5.7683 6.4358 7.1549 7.1485 2.1015 6.8490 6.4126 7.6279 2.9967 2.9804 5.1297 5.3310 2.6900 2.6986 6.1750 5.4607 4.1902 7.0541 6.1368 3.6545 3.4538 4.0854 2.9858 4.6482 1.9860 3.4504 2.0396 1.9306 1.3826 1.7619 2.5732 2.4073 1.5611 1.6407 1.4404 1.4009 1.3089 1.3053 5.9266 1.3613 1.3645 5.0553 2.7302 2.8401 3.7352 1.6393 1.8495 1.8810 1.8205 1.8011 1.3789 1.4336 1.5485 2.7805 2.5484 1.3541 1.4226 4.1251 7.1022 3.7346 3.0321 1.3675 1.3547 3.4394 2.7486 2.6578 1.8303 1.0581 1.0957 1.5803 2.3251 3.6475 2.3256 6.6246 6.3852 5.6414 5.4629 1.0348 1.0630 1.1003 1.1004 1.0991 1.0893 1.0887 1.0895 1.0895 1.0938 1.0937 1.0947 1.0941 1.0963 1.1005 0.0003 0.0008 0.0030 0.0063 0.0065 0.0158 0.0312 0.0222 0.0415 0.0209 0.0351 0.0588 0.0542 0.1606 0.1867 0.3577 0.3852 0.1516 0.5331 0.5698 0.7094 0.2997 0.3031 0.5382 0.5724 0.4378 0.4420 1.2683 1.2670 0.9950 1.7207 1.5082 0.9492 0.9691 1.2197 0.9036 1.4568 0.6560 1.1647 0.8035 0.7633 0.5664 0.7254 1.0634 1.0034 0.6614 0.6990 0.6188 0.6590 0.7146 0.7135 3.3121 0.7831 0.7919 3.1514 1.7118 1.7825 2.7511 1.2132 1.3735 1.4029 1.3886 1.4394 1.1444 1.1968 1.3740 2.5565 2.3515 1.2891 1.4080 4.1101 7.1215 3.7616 3.1345 1.4296 1.4352 3.8724 3.2466 3.1538 2.2424 1.3294 1.3796 2.0144 3.2006 5.0523 3.2217 10.1933 9.8556 8.8114 8.5469 5.5714 5.8004 6.2067 6.2288 6.2453 6.3698 6.3972 6.4420 6.4953 6.5848 6.5844 6.5978 6.5988 6.8036 6.8590 0.3302 0.6735 0.0938 0.6065 0.1529 2.0015 0.4169 1.3238 0.3413 0.0766 0.5268 0.3313 0.2027 0.1997 0.4236 0.5028 0.8501 0.3973 9.6124 11.8099 41.5937 0.7596 0.1724 12.2180 19.3642 34.2021 16.6800 6.3386 1.8593 4.7904 0.9787 1.7426 6.9441 27.4918 21.5809 0.0633 29.8517 3.6511 11.9293 30.4679 40.0953 22.2305 44.2366 42.3447 141.5535 11.9075 28.3429 27.8283 5.9557 0.3463 1.1220 11.3894 0.3168 0.1984 38.5956 3.4253 2.4996 33.8167 21.2688 24.1112 28.8480 41.5485 15.2676 118.8519 54.9585 9.4374 95.6334 89.1825 4.1579 17.0373 18.4947 2.7832 26.8654 5.5725 4.2982 1.8116 12.3909 7.3400 6.3492 15.3993 3.0540 3.7546 16.3429 57.2857 68.3476 62.7913 16.7088 15.2855 83.7497 95.9850 4.7677 15.0841 11.4998 6.9281 2.9218 7.8925 8.5501 2.9791 2.7782 4.7314 2.5196 5.7100 1.9505 3.2384 0.7547 -0.04 0.01 -0.00 -0.04 0.06 -0.02 -0.03 -0.15 0.06 0.06 0.02 -0.02 0.10 0.06 0.09 0.23 0.03 -0.10 -0.05 0.01 -0.01 -0.05 0.03 -0.01 -0.04 -0.02 0.01 -0.03 0.03 0.01 -0.12 0.05 -0.16 -0.01 -0.09 0.03 0.02 0.02 0.13 -0.07 0.01 0.01 -0.11 0.06 -0.16 -0.00 -0.14 0.05 0.03 0.03 0.13 -0.06 -0.03 0.03 0.13 0.01 -0.13 -0.04 0.05 -0.01 -0.03 -0.11 0.04 0.20 0.06 0.04 -0.10 0.02 -0.07 -0.08 0.00 0.06 -0.02 0.05 0.02 -0.05 0.03 0.02 -0.01 0.03 -0.01 -0.17 0.06 -0.28 0.01 -0.12 0.03 0.08 0.00 0.24 -0.09 0.06 -0.00 -0.17 0.08 -0.27 0.02 -0.19 0.06 0.08 0.02 0.24 -0.08 -0.01 0.03 0.12 -0.01 -0.23 0.26 0.08 0.10 0.01 0.02 0.00 0.03 -0.03 0.05 0.01 0.04 0.00 -0.03 0.00 -0.01 -0.00 -0.14 -0.14 -0.10 -0.01 0.02 0.01 0.02 -0.01 0.01 0.01 -0.00 0.01 0.02 0.00 0.02 0.02 0.00 -0.05 0.02 -0.09 0.06 -0.13 0.01 0.08 -0.01 0.11 -0.04 0.18 -0.01 -0.05 0.01 -0.08 0.06 -0.13 0.01 0.09 -0.03 0.12 -0.04 0.19 -0.01 -0.09 0.07 0.08 0.02 -0.02 0.03 0.01 0.03 0.00 -0.05 -0.14 -0.11 0.02 0.01 -0.00 0.01 0.04 -0.02 0.03 0.05 0.01 -0.00 0.02 0.01 0.03 0.01 -0.01 -0.11 0.04 -0.18 0.10 -0.25 0.02 0.12 -0.02 0.17 -0.07 0.29 -0.02 -0.10 0.01 -0.15 0.10 -0.25 0.02 0.14 -0.04 0.21 -0.08 0.31 -0.01 -0.12 0.19 0.19 -0.05 -0.24 -0.20 0.01 -0.06 -0.01 0.11 0.14 0.05 -0.12 0.20 0.06 -0.03 -0.09 -0.03 -0.03 -0.08 -0.02 0.01 -0.17 -0.08 -0.04 -0.06 -0.01 0.02 -0.01 -0.02 -0.00 -0.05 0.01 0.04 -0.07 -0.01 0.02 0.02 -0.13 -0.04 0.12 0.02 0.05 0.02 0.11 0.00 -0.15 0.01 0.05 0.07 -0.11 -0.08 0.20 0.04 0.08 0.07 0.14 -0.04 -0.07 0.03 -0.01 -0.14 -0.07 0.08 0.09 0.03 -0.08 0.11 0.04 -0.01 -0.13 -0.05 -0.06 -0.08 -0.04 -0.06 -0.03 0.00 0.04 -0.09 -0.01 0.06 -0.07 -0.02 0.03 -0.05 -0.02 0.00 0.00 -0.23 -0.05 0.20 0.02 0.05 -0.00 0.20 0.03 -0.27 0.00 0.05 0.09 -0.20 -0.12 0.34 0.05 0.10 0.09 0.24 -0.04 -0.14 0.03 0.00 -0.16 -0.08 -0.00 -0.13 -0.05 -0.00 -0.03 -0.12 0.21 -0.02 0.24 -0.17 -0.01 0.13 0.01 0.02 -0.03 -0.00 0.09 0.02 -0.01 0.15 0.03 0.02 -0.04 -0.07 0.00 -0.02 -0.12 -0.04 -0.03 -0.07 0.05 -0.06 -0.13 0.08 -0.03 -0.01 0.01 -0.09 0.01 -0.02 -0.01 -0.13 -0.14 0.04 -0.07 0.14 -0.03 0.10 -0.03 -0.09 0.07 0.05 -0.01 -0.02 -0.19 0.04 -0.01 0.01 0.06 -0.03 0.13 -0.02 0.10 -0.13 -0.02 0.06 -0.01 0.16 0.06 0.03 -0.05 -0.05 0.03 -0.07 -0.06 0.09 -0.04 -0.09 0.02 -0.06 -0.15 0.09 -0.09 -0.17 0.10 -0.05 -0.00 0.09 -0.14 0.01 -0.07 -0.00 -0.21 -0.19 0.09 -0.12 0.21 -0.04 0.19 0.01 -0.14 0.13 0.04 0.00 -0.02 -0.27 0.09 -0.01 0.02 0.03 -0.06 -0.02 0.22 0.10 -0.01 -0.03 0.04 -0.04 0.08 -0.06 -0.03 0.16 -0.01 0.00 -0.05 -0.03 0.00 0.01 0.04 0.10 -0.14 -0.12 -0.05 -0.03 -0.01 0.00 -0.01 0.05 0.01 -0.06 0.03 -0.01 0.00 0.06 0.08 -0.01 0.14 0.04 -0.18 0.03 -0.08 0.02 -0.06 -0.03 0.12 0.02 0.07 0.01 0.11 0.03 -0.12 0.01 -0.09 0.05 -0.10 -0.04 0.19 0.01 0.06 -0.14 -0.13 -0.02 0.05 -0.02 -0.02 0.08 0.00 0.07 -0.05 -0.01 -0.08 -0.03 -0.05 -0.08 -0.01 0.02 -0.02 0.01 0.05 -0.01 0.00 0.08 -0.02 0.02 0.05 0.14 -0.04 0.22 0.07 -0.33 0.03 -0.13 0.03 -0.12 -0.05 0.21 0.03 0.12 0.01 0.17 0.05 -0.22 0.01 -0.15 0.08 -0.18 -0.08 0.34 0.00 0.07 -0.19 -0.20 0.09 -0.02 0.02 0.03 0.01 0.01 -0.00 -0.12 0.03 0.03 0.10 -0.02 -0.05 -0.01 -0.05 -0.15 0.24 0.07 -0.09 -0.05 -0.04 0.00 0.01 -0.04 0.01 -0.00 -0.01 0.05 -0.05 0.02 0.07 0.09 0.04 -0.07 -0.00 -0.08 0.05 -0.06 0.01 0.07 -0.04 0.05 0.05 -0.01 0.02 -0.08 -0.04 -0.07 0.05 -0.03 -0.00 0.07 -0.08 0.07 0.05 0.03 0.01 -0.01 -0.18 -0.11 -0.00 -0.08 0.01 0.04 0.03 -0.00 -0.17 0.20 0.07 0.03 0.02 -0.00 0.02 0.03 -0.09 0.06 0.07 0.03 0.12 0.09 0.09 0.06 0.15 0.02 -0.13 0.03 -0.13 0.05 -0.10 0.01 0.13 -0.04 0.10 0.05 0.00 0.03 -0.14 -0.04 -0.12 0.04 -0.03 -0.01 0.13 -0.11 0.12 0.05 0.08 0.01 0.07 -0.38 -0.21 -0.25 0.36 0.15 -0.00 -0.08 0.01 -0.02 0.09 -0.12 -0.05 0.11 -0.01 0.02 -0.04 -0.13 0.04 -0.05 -0.11 -0.05 0.28 0.05 -0.01 -0.06 -0.13 0.04 -0.11 0.10 0.03 -0.15 0.02 -0.10 0.16 0.12 0.08 -0.09 0.05 0.01 -0.11 0.01 0.01 -0.07 0.12 0.03 -0.15 0.02 0.07 -0.03 -0.01 -0.01 -0.04 0.01 -0.00 -0.01 0.07 0.01 -0.08 0.01 -0.03 0.16 -0.03 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.14 -0.01 -0.03 -0.05 -0.16 -0.03 -0.05 -0.10 -0.14 0.26 0.03 -0.11 0.16 0.30 -0.14 0.25 0.11 0.11 -0.12 0.04 0.01 -0.12 0.01 -0.01 -0.08 0.16 0.05 -0.19 0.02 0.09 -0.01 -0.06 -0.02 0.00 0.00 -0.04 0.03 0.08 0.01 -0.06 0.01 -0.06 0.22 -0.02 -0.01 0.18 0.03 -0.01 -0.02 0.01 0.01 0.09 -0.02 0.00 -0.09 0.00 0.13 -0.02 -0.03 0.03 0.10 -0.08 -0.05 -0.08 0.03 0.24 0.02 -0.02 -0.01 -0.08 0.04 -0.04 0.08 -0.01 -0.16 -0.02 0.01 0.03 -0.06 0.00 -0.04 0.05 -0.01 -0.03 -0.05 0.06 -0.05 0.09 -0.01 0.04 -0.01 -0.02 -0.03 0.01 -0.00 -0.02 0.01 0.05 -0.04 0.05 -0.01 0.08 -0.12 0.04 0.01 0.03 0.00 -0.02 -0.00 -0.00 -0.08 0.05 -0.04 0.38 0.17 0.12 0.38 -0.08 -0.20 -0.13 0.15 -0.01 -0.36 -0.04 0.02 -0.10 -0.17 0.03 0.05 -0.09 -0.02 -0.04 0.05 -0.01 -0.05 -0.05 0.09 -0.06 0.11 -0.01 0.07 0.01 -0.05 -0.02 -0.02 -0.00 -0.05 0.04 0.07 -0.04 0.05 -0.01 0.15 -0.21 0.08 -0.18 0.11 -0.06 -0.02 -0.03 0.04 0.06 0.05 0.15 0.06 0.04 -0.11 0.08 -0.02 -0.02 0.06 -0.02 -0.06 -0.00 0.02 0.04 0.10 -0.00 -0.01 -0.11 -0.04 -0.11 -0.07 -0.05 0.12 0.19 0.09 0.08 -0.08 -0.03 -0.12 -0.10 -0.05 0.05 -0.15 -0.01 -0.11 0.01 -0.03 0.12 -0.04 0.01 -0.07 -0.06 -0.03 -0.03 -0.11 0.03 -0.06 0.06 -0.01 0.05 0.04 0.01 0.04 -0.04 0.03 -0.00 0.01 -0.00 -0.03 0.01 0.00 -0.03 0.18 0.10 0.05 0.18 -0.07 -0.10 0.16 -0.07 0.10 0.44 0.11 0.16 0.13 0.32 0.01 -0.07 -0.04 -0.15 -0.16 -0.07 0.05 -0.18 -0.01 -0.13 0.04 -0.03 0.18 0.01 0.01 -0.05 -0.10 -0.04 -0.09 -0.12 0.05 -0.04 0.12 0.01 0.05 0.05 0.02 0.08 -0.02 -0.00 -0.05 -0.00 -0.01 0.01 -0.03 0.01 -0.04 0.01 -0.05 -0.01 0.00 -0.03 -0.04 -0.00 -0.00 -0.02 -0.01 0.03 -0.01 -0.00 -0.01 -0.02 0.01 -0.01 0.03 -0.02 0.02 0.01 0.08 -0.07 -0.02 0.02 -0.01 0.04 -0.03 0.03 0.00 0.02 -0.01 0.05 -0.03 0.05 0.01 0.01 -0.01 0.03 -0.02 0.03 -0.00 0.02 -0.01 0.05 -0.02 0.04 0.00 0.00 -0.00 -0.03 0.00 -0.00 0.02 -0.01 0.01 -0.00 -0.01 0.03 -0.01 0.00 0.02 -0.03 0.00 0.00 -0.04 -0.11 -0.58 -0.13 0.64 -0.02 -0.09 -0.19 0.31 0.12 0.02 -0.01 0.05 -0.04 0.03 0.00 0.02 -0.01 0.06 -0.03 0.06 0.01 0.01 -0.00 0.02 -0.02 0.02 -0.01 0.02 -0.01 0.05 -0.02 0.05 0.00 0.00 -0.01 -0.04 -0.01 0.06 0.01 -0.01 0.03 -0.03 -0.00 -0.02 -0.01 -0.08 0.06 0.01 0.03 0.07 0.09 0.02 0.04 0.03 0.01 -0.09 0.03 0.07 0.03 0.04 0.01 0.04 -0.00 0.01 -0.04 -0.06 -0.07 0.12 0.01 -0.00 0.03 0.01 0.03 -0.06 -0.04 0.02 0.02 -0.01 -0.01 -0.08 -0.06 -0.01 0.01 0.01 0.01 -0.06 -0.02 0.02 0.01 -0.01 -0.03 -0.08 -0.04 0.03 -0.01 0.09 0.00 0.00 -0.00 -0.03 -0.03 -0.02 0.00 -0.06 -0.01 0.14 0.06 0.12 0.15 -0.06 -0.01 -0.28 -0.19 -0.20 0.38 0.16 0.12 -0.35 0.51 0.16 -0.01 0.04 0.01 0.04 -0.07 -0.04 0.04 0.03 -0.02 -0.02 -0.09 -0.08 -0.02 0.01 0.02 0.02 -0.05 0.01 0.03 -0.00 -0.01 -0.05 -0.08 -0.04 0.04 -0.01 0.13 -0.01 -0.10 -0.06 0.02 -0.03 -0.02 0.08 0.02 -0.03 0.03 -0.13 -0.01 -0.08 0.00 0.06 -0.05 -0.02 0.10 0.03 -0.04 -0.01 -0.09 -0.05 0.02 0.02 -0.10 -0.03 -0.03 0.05 -0.01 -0.01 0.25 0.10 0.06 -0.09 -0.05 -0.04 0.10 -0.01 0.01 -0.08 -0.02 -0.04 0.11 -0.01 0.08 -0.05 -0.06 -0.04 0.09 -0.01 0.02 -0.04 -0.02 -0.04 0.10 -0.01 -0.04 -0.01 -0.00 0.06 -0.03 -0.04 -0.02 0.03 -0.01 0.02 -0.05 0.06 -0.15 -0.19 -0.03 -0.17 0.01 0.11 -0.06 0.31 -0.01 0.09 0.25 0.37 -0.08 0.46 0.06 0.09 -0.12 -0.07 -0.05 0.10 -0.01 -0.02 -0.09 -0.01 -0.05 0.12 -0.01 0.10 -0.04 -0.07 -0.04 0.07 -0.01 -0.00 -0.01 -0.01 -0.04 0.11 -0.01 -0.05 -0.00 -0.04 0.06 -0.06 0.07 -0.02 0.01 -0.03 -0.06 0.01 -0.10 -0.05 -0.01 -0.07 0.01 0.05 0.04 0.00 0.03 0.01 0.00 -0.04 0.01 0.03 0.01 0.01 0.01 0.01 0.02 -0.05 -0.01 -0.01 0.23 0.07 -0.01 0.03 0.00 0.07 -0.07 -0.02 -0.03 0.04 -0.00 0.07 -0.05 -0.02 -0.01 0.04 -0.01 0.09 -0.06 -0.03 -0.04 0.05 -0.01 0.09 -0.05 -0.03 -0.03 0.01 0.00 0.03 0.02 -0.00 0.04 -0.06 -0.02 -0.05 -0.00 -0.02 -0.01 0.07 0.04 0.06 0.08 -0.04 -0.02 0.46 0.33 0.26 -0.04 0.04 0.02 0.51 -0.10 -0.32 0.03 0.00 0.08 -0.07 -0.03 -0.03 0.05 0.00 0.07 -0.05 -0.02 -0.01 0.04 -0.01 0.09 -0.06 -0.03 -0.05 0.06 -0.01 0.10 -0.03 -0.02 -0.03 0.02 -0.00 0.05 -0.01 -0.04 -0.03 -0.01 0.05 0.01 0.10 -0.02 -0.10 0.04 0.06 -0.12 -0.07 0.18 0.06 -0.04 0.12 0.02 0.02 -0.04 -0.08 -0.02 0.09 0.01 0.04 -0.03 -0.04 -0.12 0.00 0.18 -0.12 -0.11 -0.06 0.09 -0.03 -0.04 -0.15 -0.06 0.11 0.08 -0.05 -0.03 -0.04 -0.02 0.19 0.11 -0.03 -0.03 -0.10 -0.09 0.02 0.10 -0.05 -0.00 0.03 -0.04 0.11 -0.03 0.10 -0.00 0.12 -0.04 -0.04 -0.02 -0.04 0.02 0.01 -0.02 -0.07 -0.03 0.02 0.03 -0.04 0.10 0.03 -0.21 -0.19 -0.16 -0.15 -0.10 -0.24 -0.20 -0.23 0.14 0.11 -0.05 -0.05 -0.23 -0.08 0.10 0.09 -0.05 -0.03 -0.01 -0.01 0.25 0.10 -0.03 -0.03 -0.13 -0.11 -0.04 0.10 -0.03 0.02 0.11 -0.03 0.12 -0.05 0.13 0.01 0.04 -0.10 -0.11 -0.01 0.02 -0.04 -0.02 0.16 0.03 0.02 0.06 0.10 -0.08 0.21 0.08 -0.04 0.13 0.02 0.02 -0.05 -0.09 -0.01 0.07 -0.00 -0.09 -0.22 0.02 0.07 0.05 -0.07 0.09 -0.05 -0.08 -0.03 -0.21 -0.01 0.12 0.02 -0.02 -0.16 -0.16 0.07 0.07 -0.00 -0.07 0.00 -0.11 -0.02 0.12 -0.02 0.03 -0.15 -0.05 0.08 0.06 -0.04 -0.03 -0.04 0.11 0.01 -0.07 -0.02 0.04 0.08 -0.00 0.03 0.02 -0.03 -0.07 -0.01 -0.04 0.03 -0.04 0.07 0.04 0.12 -0.21 0.04 0.20 -0.04 -0.21 0.11 -0.04 -0.12 0.00 -0.25 -0.04 0.17 0.04 -0.02 -0.24 -0.18 0.11 0.07 -0.01 -0.09 0.08 -0.08 -0.06 0.13 -0.02 0.05 -0.19 -0.00 0.12 0.02 -0.06 -0.03 -0.05 0.15 0.02 0.05 -0.13 -0.13 0.04 -0.03 0.17 0.12 -0.05 0.12 -0.12 -0.09 -0.02 -0.02 0.13 0.02 -0.01 0.11 -0.03 -0.00 -0.01 -0.07 -0.00 0.07 0.01 0.15 -0.02 0.26 0.05 -0.07 -0.04 0.08 -0.11 0.18 0.06 0.01 0.07 0.00 -0.03 -0.09 0.07 -0.01 0.06 -0.04 -0.04 -0.06 -0.08 0.03 -0.20 -0.04 0.04 -0.08 -0.06 0.01 -0.19 -0.09 0.02 -0.06 -0.01 0.09 -0.00 -0.03 0.01 -0.16 -0.10 0.01 -0.08 -0.00 0.01 -0.08 0.00 0.09 0.02 -0.00 0.07 0.01 0.15 -0.15 0.31 0.07 -0.10 0.06 0.16 -0.18 0.10 0.10 -0.01 0.11 -0.01 -0.05 -0.09 0.10 -0.01 0.10 -0.06 -0.06 -0.11 -0.14 0.04 -0.27 -0.03 0.07 -0.03 -0.10 0.03 -0.24 -0.07 0.05 -0.07 -0.01 0.11 0.02 0.00 -0.04 -0.12 -0.00 0.13 0.08 0.09 0.03 -0.00 -0.12 0.16 -0.02 0.01 -0.17 -0.06 0.01 -0.12 0.01 -0.01 0.04 0.05 -0.04 0.08 0.08 0.01 -0.05 0.06 -0.09 0.34 -0.04 0.04 0.02 0.03 0.03 -0.05 0.00 -0.03 0.11 -0.05 0.01 -0.07 0.01 -0.05 0.11 -0.03 0.02 -0.03 -0.07 0.06 -0.22 -0.02 -0.01 -0.04 -0.05 0.03 -0.22 -0.01 0.00 -0.10 -0.04 0.03 -0.03 -0.06 0.02 -0.19 -0.03 -0.01 0.02 0.07 -0.14 0.06 -0.05 -0.14 0.24 0.10 0.07 -0.05 0.11 0.10 0.03 -0.04 0.07 0.03 -0.01 0.07 -0.08 0.01 -0.06 0.17 -0.05 0.03 -0.07 0.03 -0.08 0.16 -0.06 0.00 -0.03 -0.08 0.10 -0.32 0.00 -0.04 -0.02 -0.05 0.07 -0.30 -0.01 0.01 -0.12 -0.08 -0.02 0.11 0.14 0.02 0.02 0.00 -0.00 0.02 -0.00 -0.01 -0.02 -0.01 0.13 0.02 -0.01 0.08 0.06 -0.08 -0.04 -0.04 0.06 -0.14 0.01 0.03 -0.01 -0.01 -0.02 0.01 -0.02 0.01 -0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.02 0.01 0.01 -0.02 0.01 -0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.09 -0.04 0.08 -0.00 -0.01 0.01 -0.02 0.01 -0.01 -0.05 0.03 -0.04 -0.48 -0.19 -0.35 -0.45 0.13 0.46 -0.02 -0.01 -0.03 -0.00 0.00 -0.04 -0.02 -0.01 0.02 -0.01 -0.01 -0.02 -0.00 -0.02 -0.00 -0.01 -0.01 0.01 -0.00 -0.03 -0.00 0.01 -0.02 0.02 -0.01 0.01 0.00 -0.00 -0.01 0.00 -0.01 0.03 0.00 0.14 -0.09 0.17 -0.15 0.06 -0.09 -0.05 0.01 0.20 0.03 0.00 -0.15 -0.11 -0.05 0.11 -0.01 0.01 -0.01 -0.01 0.02 -0.02 -0.00 0.02 -0.03 -0.01 0.10 0.07 -0.16 0.04 -0.20 0.05 -0.03 -0.03 -0.01 -0.09 0.24 -0.06 0.04 -0.17 0.03 -0.02 -0.08 -0.06 -0.02 -0.13 0.04 -0.02 -0.05 0.12 -0.02 0.14 0.05 0.04 -0.10 0.08 -0.05 0.09 0.02 0.02 -0.10 -0.01 0.03 -0.03 0.15 -0.05 0.11 0.01 0.02 -0.09 0.00 0.01 -0.03 0.04 0.26 0.10 0.05 0.09 -0.05 -0.01 -0.12 0.25 -0.01 -0.09 0.18 -0.01 -0.12 0.27 -0.10 0.02 -0.30 0.00 -0.04 -0.08 -0.04 -0.00 -0.19 0.05 -0.03 -0.04 0.11 -0.04 0.22 0.04 0.04 -0.12 0.06 -0.03 0.11 0.07 0.04 -0.10 -0.02 0.04 -0.03 0.01 0.00 -0.03 -0.03 0.21 0.00 0.11 0.21 -0.01 0.01 -0.08 -0.04 -0.01 -0.11 -0.03 -0.00 -0.11 0.03 0.01 0.03 0.05 0.01 0.15 0.07 -0.00 0.02 0.04 0.07 -0.15 0.02 -0.01 0.05 -0.12 -0.03 -0.01 0.04 0.04 -0.11 0.00 0.05 -0.06 -0.01 0.02 -0.13 0.01 -0.05 -0.13 -0.01 -0.04 0.09 -0.00 -0.03 -0.16 -0.03 -0.05 0.10 0.01 -0.01 -0.07 -0.02 -0.02 -0.14 -0.04 -0.07 0.12 -0.01 0.01 -0.01 0.08 0.12 0.31 0.17 0.14 0.12 -0.13 0.00 -0.06 -0.05 -0.02 0.06 -0.35 0.01 -0.08 -0.05 -0.07 0.03 0.08 0.05 -0.18 0.00 0.13 -0.04 -0.03 0.04 -0.22 -0.00 -0.17 -0.17 0.04 -0.03 0.09 0.02 0.02 -0.22 -0.07 -0.06 0.12 0.01 -0.01 -0.10 -0.07 0.03 0.03 0.12 0.35 0.01 0.03 -0.14 0.12 0.05 -0.10 -0.03 -0.17 -0.06 0.01 0.01 -0.04 -0.01 0.03 0.02 0.02 -0.04 0.10 -0.01 -0.02 0.06 -0.01 -0.11 0.10 0.05 0.05 0.01 -0.02 0.05 -0.08 -0.04 -0.05 0.03 0.03 -0.04 0.00 0.05 -0.04 -0.06 -0.01 0.03 -0.04 -0.09 0.09 -0.02 -0.03 -0.01 -0.01 0.00 0.04 -0.10 -0.03 0.06 -0.04 0.03 -0.04 -0.09 -0.02 0.13 -0.14 -0.07 -0.03 0.02 -0.01 0.00 0.03 -0.27 -0.04 -0.05 0.23 0.03 -0.18 0.09 -0.30 -0.16 -0.04 0.07 -0.16 -0.15 0.39 -0.18 0.05 -0.07 -0.03 0.03 -0.04 -0.05 0.04 -0.03 -0.12 -0.03 -0.08 0.01 -0.08 0.08 0.04 -0.01 0.12 0.05 -0.09 -0.04 -0.06 -0.01 0.06 -0.07 0.05 -0.08 0.06 -0.02 0.02 -0.02 0.00 0.00 0.01 -0.01 -0.00 0.03 0.01 -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 -0.01 0.02 0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.07 0.02 -0.14 0.05 -0.10 0.01 0.08 -0.03 0.16 -0.04 0.11 -0.03 0.09 -0.01 0.14 -0.04 0.11 0.03 -0.08 0.02 -0.15 0.01 -0.12 0.03 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.02 -0.00 0.03 -0.00 0.00 0.00 0.01 0.02 0.01 0.01 -0.00 -0.01 0.02 -0.02 0.04 0.03 0.00 -0.01 0.01 0.02 -0.03 -0.18 0.04 -0.35 0.13 -0.23 0.02 0.18 -0.05 0.34 -0.10 0.24 -0.06 0.17 -0.03 0.29 -0.06 0.23 0.06 -0.18 0.06 -0.32 0.00 -0.25 0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.04 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.02 -0.01 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.04 -0.00 0.10 0.05 -0.16 0.01 -0.04 0.02 -0.11 -0.05 0.17 -0.00 -0.07 -0.01 -0.09 -0.05 0.16 -0.02 0.05 -0.04 0.10 0.06 -0.17 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.02 -0.01 -0.01 -0.00 0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.04 -0.01 0.01 0.01 0.09 -0.00 0.23 0.11 -0.38 0.02 -0.09 0.04 -0.24 -0.11 0.38 -0.01 -0.14 -0.00 -0.17 -0.10 0.33 -0.04 0.13 -0.07 0.19 0.13 -0.35 0.01 0.00 0.01 0.01 -0.00 0.00 -0.01 0.07 0.02 -0.05 -0.03 0.02 0.04 -0.16 -0.04 0.23 -0.01 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.01 0.02 -0.02 -0.03 0.05 -0.01 0.01 -0.06 -0.01 0.13 0.00 0.03 -0.09 -0.01 -0.01 -0.02 -0.12 -0.06 0.02 0.06 0.00 0.08 0.03 0.04 0.14 0.00 -0.02 0.03 0.03 0.02 -0.21 -0.04 0.02 -0.07 0.16 0.02 -0.11 -0.01 -0.01 0.00 -0.05 0.01 -0.02 0.10 0.02 -0.19 0.00 -0.01 0.01 -0.01 -0.12 -0.04 -0.02 0.02 0.02 -0.05 0.06 -0.18 -0.06 0.03 -0.11 -0.04 -0.03 0.01 -0.05 0.01 -0.04 -0.29 -0.13 0.01 0.08 -0.01 0.18 0.09 0.09 0.27 0.05 -0.02 0.08 -0.07 -0.00 -0.41 -0.05 0.00 -0.13 0.40 0.08 -0.11 -0.01 -0.01 -0.00 0.01 -0.00 0.02 -0.05 -0.14 -0.01 0.07 0.23 -0.01 0.03 0.05 0.03 0.01 0.05 0.02 0.00 0.06 -0.02 -0.00 -0.02 -0.03 -0.02 -0.11 -0.05 0.04 0.14 0.00 -0.05 0.04 -0.02 -0.00 -0.04 0.07 -0.07 0.13 0.02 -0.05 0.09 0.01 0.13 0.07 -0.02 -0.00 0.04 -0.01 -0.09 -0.15 0.06 0.02 -0.07 0.02 0.00 -0.18 -0.06 0.02 -0.01 -0.01 0.01 0.04 0.02 -0.05 -0.19 -0.00 0.06 -0.07 0.02 -0.01 0.00 -0.04 -0.00 -0.08 -0.03 0.01 -0.20 -0.01 0.02 0.05 0.07 0.02 -0.04 0.24 0.01 0.08 -0.03 -0.18 0.24 0.05 -0.06 0.20 0.00 0.28 0.10 -0.05 0.00 0.08 0.01 -0.27 -0.22 0.18 0.01 -0.08 -0.02 0.11 -0.33 -0.18 -0.02 0.04 -0.01 0.01 0.06 0.04 -0.02 -0.02 -0.07 0.01 -0.02 0.00 0.01 -0.00 0.04 0.02 -0.03 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.07 0.02 -0.14 -0.05 0.15 -0.02 0.00 -0.03 0.04 0.03 -0.00 0.04 0.02 -0.05 0.00 0.04 0.00 0.05 0.02 -0.06 -0.01 0.01 -0.01 0.02 0.01 -0.02 0.00 0.01 -0.00 0.01 0.00 -0.02 -0.00 -0.00 0.01 -0.01 -0.10 0.02 -0.17 -0.05 0.19 -0.00 -0.00 0.00 -0.01 -0.01 -0.04 -0.01 -0.02 0.04 0.03 -0.01 0.03 -0.00 -0.00 -0.03 0.14 -0.02 0.02 0.05 0.15 -0.03 0.29 0.11 -0.30 0.01 0.16 -0.02 0.28 0.09 -0.30 0.01 0.15 -0.05 0.29 0.09 -0.31 0.02 0.16 -0.04 0.26 0.08 -0.31 0.01 -0.01 0.02 -0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.02 0.01 -0.03 0.02 -0.03 0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.01 0.08 -0.01 0.14 -0.07 0.15 -0.01 -0.00 0.00 -0.01 -0.02 0.01 -0.05 -0.00 -0.05 0.01 -0.02 0.02 -0.05 0.01 -0.06 0.00 -0.01 -0.00 -0.02 -0.00 -0.03 0.00 -0.01 0.00 -0.02 0.01 -0.02 -0.01 -0.00 0.00 0.00 0.09 -0.03 0.18 -0.05 0.19 -0.01 -0.00 -0.00 -0.00 -0.02 -0.07 -0.03 -0.02 -0.01 0.02 0.03 -0.00 0.04 0.04 0.00 0.02 0.02 0.04 -0.07 -0.16 0.06 -0.28 0.08 -0.30 0.02 -0.14 0.04 -0.27 0.10 -0.31 0.03 -0.16 0.03 -0.28 0.08 -0.33 -0.00 -0.14 0.02 -0.29 0.09 -0.31 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.18 -0.05 -0.10 -0.16 -0.06 -0.10 0.01 -0.00 -0.01 -0.00 0.04 0.04 0.01 -0.04 0.00 0.03 -0.20 -0.18 -0.16 0.05 0.07 0.13 0.07 0.08 -0.01 0.05 -0.09 -0.08 0.11 0.06 0.13 0.05 -0.01 -0.13 -0.04 0.06 0.06 0.03 0.12 -0.05 0.11 0.05 0.12 0.02 -0.02 -0.10 -0.07 0.05 0.03 0.00 0.12 -0.01 0.04 0.05 0.09 -0.03 -0.07 -0.10 0.00 -0.06 0.01 -0.02 0.00 0.02 -0.32 -0.16 -0.01 -0.26 -0.07 -0.01 -0.03 -0.07 -0.01 0.06 -0.25 0.01 -0.03 -0.06 -0.03 0.06 0.04 0.08 -0.02 -0.01 -0.04 -0.02 0.04 0.03 -0.03 0.05 -0.21 0.05 0.16 0.22 -0.02 0.15 -0.19 0.06 0.15 0.22 -0.02 0.12 -0.02 0.09 0.10 0.00 -0.04 -0.01 0.14 0.06 0.02 0.13 -0.03 -0.08 0.17 0.06 0.11 -0.01 -0.01 -0.01 -0.02 0.00 0.03 0.01 -0.02 0.00 0.09 -0.05 -0.10 -0.09 0.01 0.05 -0.11 -0.05 -0.07 0.05 0.01 0.05 -0.10 0.06 0.06 -0.14 -0.06 -0.00 -0.09 -0.05 0.04 -0.09 -0.05 -0.13 -0.07 0.11 0.06 -0.13 -0.03 0.01 -0.06 -0.03 0.03 -0.06 -0.02 -0.15 -0.03 0.02 0.02 0.07 -0.01 -0.04 0.09 0.01 0.05 0.01 -0.01 0.02 -0.04 -0.33 -0.19 -0.10 0.14 0.07 -0.07 -0.03 -0.12 -0.08 0.00 -0.13 -0.04 -0.18 0.31 -0.07 0.03 0.05 -0.10 -0.02 0.00 -0.06 -0.05 0.04 -0.08 -0.02 -0.09 -0.18 0.07 0.12 -0.23 -0.03 -0.18 -0.15 0.08 0.11 -0.26 -0.04 -0.16 -0.04 0.05 0.04 0.01 -0.01 0.03 0.06 -0.11 -0.03 0.09 -0.05 -0.05 -0.00 -0.00 -0.01 -0.03 0.05 0.06 0.01 -0.06 -0.09 -0.02 0.08 -0.03 0.01 0.14 0.26 -0.04 0.05 0.04 -0.00 -0.00 0.02 0.02 -0.03 -0.11 0.03 0.08 0.00 0.02 0.01 0.05 -0.11 0.06 0.09 -0.05 -0.02 0.02 0.00 -0.01 -0.01 0.05 0.02 -0.00 -0.15 -0.05 0.06 -0.01 -0.00 -0.03 0.03 -0.05 -0.09 0.04 -0.04 -0.01 0.01 -0.01 -0.02 -0.02 0.05 -0.03 -0.02 0.18 0.21 -0.01 0.25 0.19 -0.03 0.29 -0.30 -0.02 -0.04 0.37 -0.06 0.23 -0.16 0.03 0.09 -0.01 -0.01 -0.00 0.05 -0.09 0.08 0.04 -0.04 -0.01 0.03 -0.13 -0.04 0.01 0.04 0.02 -0.02 -0.21 -0.00 0.05 0.02 0.02 -0.03 0.06 -0.17 -0.22 -0.00 0.06 -0.01 -0.02 -0.00 -0.02 0.01 0.04 0.00 0.02 0.00 -0.08 -0.00 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.02 -0.00 0.01 -0.01 -0.05 0.00 -0.04 -0.01 0.10 -0.01 -0.03 0.05 -0.14 -0.07 0.07 0.12 0.06 0.31 0.09 -0.13 -0.06 -0.30 -0.09 0.05 -0.08 0.11 0.06 0.31 0.09 -0.00 0.13 0.05 -0.07 -0.11 -0.05 -0.25 0.01 -0.01 -0.00 0.01 0.05 0.00 0.04 0.01 -0.09 -0.00 0.00 -0.00 0.01 0.06 0.04 0.02 -0.05 -0.03 0.02 -0.03 0.11 0.03 -0.03 0.11 0.01 0.02 -0.01 -0.11 -0.10 0.05 0.03 0.03 0.31 0.05 -0.14 -0.04 -0.27 -0.08 0.13 -0.03 0.12 0.03 0.27 0.06 -0.08 0.10 0.08 -0.05 0.02 -0.01 -0.25 0.01 -0.02 -0.01 -0.00 0.00 -0.01 -0.02 0.07 0.01 -0.05 -0.06 0.02 0.03 0.01 -0.02 0.02 -0.05 -0.05 -0.01 0.04 0.06 0.02 -0.04 0.02 0.01 -0.04 -0.13 0.04 0.08 -0.02 -0.03 -0.01 0.03 -0.01 0.02 0.06 0.25 0.09 -0.13 0.04 0.01 0.13 -0.12 0.23 0.09 -0.15 -0.05 -0.00 0.17 -0.21 -0.11 0.11 0.04 0.00 -0.19 -0.07 0.10 -0.06 -0.02 -0.13 -0.02 0.03 0.05 -0.04 -0.08 0.00 0.03 -0.00 -0.03 0.01 -0.03 0.02 -0.00 -0.09 -0.13 -0.02 -0.04 -0.08 0.02 -0.18 0.19 0.02 0.03 -0.23 0.04 -0.14 0.10 0.21 0.15 -0.09 0.00 0.02 0.13 -0.05 0.25 0.05 -0.13 -0.03 0.04 0.13 -0.22 -0.07 0.08 0.05 -0.05 -0.10 -0.17 0.07 -0.04 0.00 -0.13 -0.05 0.12 0.14 0.01 -0.04 0.01 -0.01 0.05 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.08 0.25 0.14 0.06 -0.15 -0.09 -0.04 0.10 0.08 -0.00 -0.08 -0.11 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.09 0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.06 -0.18 -0.09 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 0.05 -0.24 0.00 0.01 -0.20 -0.01 0.01 -0.18 0.19 0.01 0.02 -0.20 0.03 -0.16 0.15 0.01 0.01 -0.01 0.01 0.00 -0.00 0.00 0.02 -0.01 0.00 0.00 -0.00 0.02 -0.01 0.01 0.01 -0.03 0.00 0.01 -0.02 0.01 0.01 -0.03 0.00 0.22 -0.60 -0.33 -0.00 -0.01 -0.01 0.01 -0.01 0.02 0.00 -0.00 -0.00 0.01 0.00 0.01 0.02 -0.06 -0.04 -0.05 0.19 0.10 -0.07 0.20 0.13 -0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.01 -0.03 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.04 -0.09 -0.05 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.07 -0.21 -0.13 0.01 0.11 0.04 0.03 -0.06 -0.08 -0.02 0.05 -0.10 -0.02 0.01 -0.00 -0.02 0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 -0.03 -0.01 0.00 0.00 0.01 -0.00 -0.04 -0.01 0.11 -0.27 -0.15 0.22 -0.66 -0.41 0.01 -0.04 0.15 -0.02 0.01 0.02 0.03 0.01 0.01 -0.01 0.02 0.03 0.01 -0.01 -0.03 -0.00 -0.00 -0.03 -0.01 -0.06 0.04 0.09 -0.02 0.17 0.01 -0.05 0.00 -0.02 0.11 -0.20 -0.05 0.01 -0.13 -0.02 0.03 -0.00 -0.05 0.01 -0.14 -0.05 0.02 -0.02 0.07 -0.02 0.09 0.00 -0.03 -0.00 0.08 -0.01 0.09 -0.02 -0.04 -0.04 0.01 0.01 -0.01 -0.10 0.02 -0.16 -0.00 0.05 0.00 -0.01 0.03 -0.01 0.02 -0.02 0.06 0.02 -0.10 0.02 0.01 0.02 -0.12 0.02 0.12 -0.38 0.04 0.06 -0.26 -0.07 0.02 -0.18 -0.05 0.04 -0.00 -0.06 0.02 -0.17 -0.05 0.03 -0.02 0.23 -0.05 0.35 0.02 -0.12 -0.02 0.25 -0.06 0.35 -0.02 -0.14 -0.03 0.01 0.00 -0.03 -0.02 0.06 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.00 -0.01 0.01 -0.03 0.01 0.01 -0.01 0.03 -0.01 0.11 -0.02 0.02 0.03 -0.01 0.06 -0.06 0.19 -0.01 -0.05 -0.02 0.01 -0.03 0.01 -0.04 0.05 -0.13 0.02 -0.01 0.01 -0.05 0.05 -0.13 0.02 0.01 -0.00 0.04 -0.03 0.11 -0.00 0.03 -0.00 0.03 -0.02 0.11 0.01 -0.01 -0.00 -0.02 -0.03 0.01 -0.05 0.05 -0.18 0.01 0.01 -0.02 -0.02 -0.07 -0.30 -0.13 -0.11 0.18 0.20 0.08 -0.06 0.23 0.10 -0.01 0.09 0.06 0.11 -0.22 -0.04 0.02 -0.05 0.08 -0.19 0.02 -0.02 0.01 -0.06 0.07 -0.18 0.03 0.05 -0.02 0.12 -0.12 0.40 -0.01 0.08 -0.02 0.11 -0.09 0.40 -0.01 -0.01 -0.02 -0.07 0.04 -0.06 -0.03 -0.01 -0.02 0.19 -0.05 0.01 0.01 0.03 0.02 0.01 -0.00 0.01 0.04 0.00 0.01 -0.04 -0.01 0.01 -0.04 0.01 -0.15 0.05 -0.11 0.03 -0.18 -0.02 0.09 -0.00 0.01 0.12 -0.20 0.08 -0.01 0.08 0.02 -0.05 -0.01 0.09 -0.03 0.08 -0.03 -0.06 -0.02 -0.02 -0.00 -0.10 -0.01 0.04 -0.01 -0.01 0.01 -0.10 -0.05 0.03 -0.04 0.01 0.02 -0.02 0.07 -0.02 0.15 0.03 -0.06 0.01 -0.01 0.02 -0.03 0.03 -0.14 0.08 0.03 -0.20 0.07 -0.05 0.07 -0.30 -0.05 0.13 -0.40 -0.01 0.01 -0.10 0.15 -0.05 0.18 0.00 -0.09 -0.01 0.16 -0.03 0.17 -0.02 -0.11 -0.03 -0.08 0.03 -0.28 -0.04 0.14 -0.02 -0.08 0.00 -0.28 -0.11 0.10 -0.05 0.01 -0.01 -0.08 -0.01 0.04 -0.02 -0.03 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.03 0.02 -0.05 0.01 0.00 -0.01 0.04 -0.03 0.19 -0.03 0.08 -0.02 0.01 -0.03 0.03 -0.10 0.01 -0.07 0.01 0.01 0.01 0.01 0.01 -0.01 0.04 0.00 0.02 0.00 0.00 -0.01 0.04 -0.00 -0.01 0.00 -0.01 0.01 -0.04 0.00 0.01 0.00 -0.02 0.02 -0.04 0.00 -0.02 0.01 -0.04 0.01 -0.01 0.02 -0.02 0.07 -0.01 0.00 -0.01 -0.03 -0.11 -0.48 -0.18 -0.16 0.31 0.39 0.11 -0.16 0.36 0.13 0.03 -0.10 0.10 0.07 -0.27 0.03 0.00 0.04 -0.03 0.13 -0.00 0.04 -0.00 0.04 -0.04 0.14 -0.00 -0.02 0.00 -0.03 0.03 -0.09 0.01 0.01 -0.01 -0.04 0.04 -0.08 0.01 -0.05 0.04 -0.09 0.05 -0.04 -0.02 0.00 0.09 -0.07 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.03 -0.09 0.05 -0.01 0.06 -0.07 -0.02 0.03 -0.09 -0.05 -0.24 0.24 0.02 -0.01 0.03 -0.00 0.00 -0.00 0.05 0.01 0.11 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.02 0.00 0.00 0.01 0.04 0.06 -0.04 -0.01 0.01 -0.03 -0.00 0.00 -0.00 -0.03 0.04 -0.08 0.10 -0.09 0.39 0.17 -0.55 0.13 -0.06 -0.08 -0.02 -0.09 -0.00 -0.09 -0.04 -0.22 0.39 -0.03 -0.00 -0.06 -0.00 0.00 -0.00 -0.05 0.01 -0.07 0.00 0.01 -0.00 0.03 -0.01 0.01 -0.01 0.00 -0.00 -0.03 0.01 0.02 0.00 0.01 0.01 -0.03 0.16 -0.08 -0.01 0.03 -0.09 0.07 -0.00 -0.00 0.06 -0.02 -0.04 0.04 0.02 0.03 -0.00 -0.01 -0.00 0.02 0.01 -0.01 0.00 -0.01 0.00 -0.09 -0.01 0.01 0.03 -0.01 -0.05 0.03 0.02 0.02 -0.13 0.01 0.01 -0.06 -0.07 0.02 -0.01 0.00 -0.06 -0.01 0.09 0.03 -0.05 -0.01 0.04 -0.05 -0.04 -0.01 -0.01 0.01 -0.04 -0.02 0.06 0.00 -0.03 -0.00 0.03 0.01 0.01 0.01 0.01 0.00 0.03 0.00 -0.02 -0.01 -0.00 0.01 -0.00 0.07 0.19 0.17 0.09 -0.16 -0.16 0.16 -0.21 0.55 0.22 0.05 -0.12 0.15 0.12 -0.47 -0.05 -0.03 0.16 -0.02 -0.08 -0.06 -0.05 0.07 0.09 -0.07 -0.05 -0.01 0.03 -0.05 0.08 0.01 -0.06 -0.04 0.01 0.04 0.02 0.00 0.00 0.03 0.02 0.00 0.02 -0.02 0.01 -0.02 0.00 0.09 0.02 -0.04 0.01 0.02 0.05 0.01 0.03 -0.00 0.01 0.01 0.01 0.01 -0.01 -0.00 -0.01 -0.00 -0.01 -0.08 -0.04 -0.02 0.01 0.02 0.04 -0.01 0.02 -0.01 -0.14 -0.04 0.03 0.03 -0.02 0.00 -0.01 -0.07 -0.00 -0.05 -0.01 -0.06 -0.02 0.04 0.03 0.02 -0.01 0.01 -0.02 -0.05 -0.01 -0.03 -0.00 -0.03 -0.03 0.03 -0.01 0.02 0.00 0.01 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 -0.00 0.02 -0.09 0.00 0.02 -0.13 -0.03 0.06 0.30 -0.10 0.06 -0.14 0.69 -0.05 0.36 -0.32 0.07 0.00 -0.01 -0.09 0.07 -0.08 0.05 -0.04 -0.01 -0.12 0.07 -0.02 0.03 0.02 0.01 -0.00 0.05 -0.04 -0.02 -0.02 0.02 -0.03 0.06 0.03 0.03 -0.08 -0.05 -0.01 0.01 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.01 -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 0.01 -0.00 0.03 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.04 0.02 -0.08 -0.00 -0.01 0.03 0.01 -0.01 0.01 0.02 0.02 -0.02 -0.05 0.02 -0.10 -0.01 -0.02 0.02 0.01 -0.01 0.02 0.01 0.02 -0.02 -0.00 0.00 0.00 0.04 -0.01 0.06 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.02 -0.00 0.01 -0.00 0.29 -0.07 0.49 -0.01 0.09 0.03 -0.05 0.00 -0.11 0.06 -0.07 0.01 0.33 -0.08 0.62 -0.05 0.10 -0.00 -0.13 0.02 -0.23 0.03 -0.11 -0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.02 0.02 0.05 -0.02 -0.03 -0.02 -0.02 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.02 -0.01 -0.02 -0.02 0.02 -0.01 0.01 -0.02 -0.02 -0.04 -0.07 0.03 0.02 -0.08 0.05 -0.00 0.08 0.02 0.03 0.03 -0.03 -0.01 -0.06 0.02 0.02 -0.11 0.04 0.01 0.06 0.00 0.02 0.03 -0.03 -0.00 0.01 0.01 -0.02 0.01 -0.01 -0.01 0.07 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.02 -0.00 -0.00 0.08 -0.07 -0.01 -0.03 0.12 -0.02 0.06 -0.03 -0.15 -0.01 -0.06 -0.14 0.54 0.02 -0.07 0.07 0.03 0.08 -0.07 0.01 -0.04 -0.03 -0.14 -0.22 0.64 -0.02 0.04 0.03 -0.01 0.06 -0.22 -0.02 0.02 -0.06 -0.04 -0.00 -0.00 -0.00 0.02 0.05 0.04 0.03 -0.01 -0.02 -0.08 -0.03 -0.06 -0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.00 -0.01 -0.05 -0.02 0.02 -0.00 -0.02 -0.04 -0.04 -0.03 -0.02 -0.06 -0.04 -0.03 -0.06 0.01 -0.05 0.05 0.15 -0.01 0.06 0.01 0.12 -0.00 -0.09 -0.01 -0.05 0.00 -0.07 0.05 0.10 -0.00 0.05 -0.01 0.09 -0.04 -0.09 -0.01 0.02 0.01 -0.01 0.00 0.02 0.03 -0.00 0.02 0.00 0.00 -0.00 0.02 -0.03 0.02 0.02 -0.09 -0.03 0.03 0.14 -0.04 0.04 -0.05 0.28 -0.02 0.18 -0.18 -0.07 -0.01 0.03 0.19 -0.29 0.18 -0.01 0.04 0.09 0.10 0.31 0.01 0.01 -0.03 -0.05 0.05 -0.49 0.05 0.06 0.02 0.07 -0.12 0.35 -0.12 0.03 -0.09 -0.06 -0.01 0.00 -0.01 0.07 -0.00 -0.02 -0.07 0.02 0.03 -0.04 -0.02 -0.03 0.00 -0.01 -0.00 0.02 0.01 -0.01 -0.00 -0.01 -0.00 -0.06 -0.00 0.02 -0.04 0.01 0.02 -0.03 -0.00 -0.02 -0.07 0.01 0.01 0.07 0.10 -0.01 -0.02 -0.03 0.08 -0.02 -0.12 -0.06 0.05 0.04 -0.04 0.04 0.09 0.01 -0.03 -0.04 0.06 -0.06 -0.09 -0.06 0.03 0.04 -0.05 0.01 0.01 0.01 0.05 -0.01 0.03 0.02 0.01 0.01 -0.00 0.01 -0.00 0.05 0.13 0.12 0.06 -0.10 -0.11 0.09 -0.13 0.32 0.12 0.03 -0.08 0.08 0.05 -0.24 0.11 0.04 -0.10 -0.00 0.18 0.08 0.25 -0.14 0.26 0.14 -0.11 0.02 -0.11 0.09 -0.10 -0.14 0.21 -0.02 0.14 -0.09 0.44 0.06 -0.21 -0.04 0.02 -0.03 -0.00 -0.01 -0.00 -0.02 0.01 -0.02 -0.01 -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 -0.02 0.01 0.00 -0.00 -0.00 0.01 -0.02 0.06 -0.00 -0.00 0.03 0.01 0.00 0.02 -0.01 0.01 -0.03 -0.01 -0.00 -0.02 -0.01 0.02 -0.08 0.01 -0.01 0.02 -0.01 0.02 -0.04 -0.01 -0.01 -0.01 -0.01 0.03 -0.11 0.02 0.00 0.00 0.00 0.01 -0.00 0.01 -0.04 0.12 -0.01 0.00 0.00 0.00 0.01 0.06 0.02 0.01 -0.00 -0.04 -0.01 -0.07 0.04 -0.00 0.03 -0.13 0.02 -0.07 0.04 0.05 -0.00 0.05 -0.07 0.21 -0.02 0.03 -0.02 0.02 -0.18 0.53 -0.04 0.03 0.00 0.08 -0.05 0.18 -0.01 0.01 -0.01 0.04 -0.20 0.68 -0.02 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.03 0.00 -0.01 0.01 -0.01 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.03 0.00 0.00 0.04 -0.01 0.05 0.01 -0.00 0.00 0.04 -0.00 0.00 -0.04 -0.03 -0.02 0.01 0.00 -0.03 -0.04 0.05 -0.06 -0.02 -0.00 0.02 -0.03 -0.03 -0.03 0.02 0.01 -0.02 -0.05 0.05 -0.11 -0.01 0.00 0.02 0.00 -0.01 -0.01 0.04 -0.01 0.11 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.05 -0.04 -0.02 0.03 0.05 -0.05 0.06 -0.17 -0.07 -0.02 0.04 -0.04 -0.04 0.15 0.03 -0.03 0.18 -0.01 -0.03 -0.03 0.21 -0.01 0.48 -0.03 -0.03 -0.00 0.08 -0.05 0.11 0.04 -0.02 0.00 0.38 -0.06 0.62 0.01 -0.01 0.02 -0.04 0.08 0.04 0.00 0.00 0.01 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.04 0.02 0.00 0.01 0.00 -0.01 0.03 0.02 -0.01 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 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 -0.01 -0.01 0.01 0.00 -0.00 0.01 0.01 -0.00 -0.01 0.05 -0.15 -0.09 -0.00 0.00 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.02 0.02 0.01 -0.03 -0.02 0.01 0.02 0.01 0.02 -0.01 0.06 0.00 0.04 -0.06 -0.01 0.00 -0.01 -0.00 0.03 0.01 -0.01 0.00 -0.03 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.02 0.03 -0.00 -0.03 0.01 -0.04 -0.01 0.02 -0.01 -0.29 0.79 0.47 -0.04 0.10 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 -0.01 0.03 0.02 -0.01 0.03 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.02 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.15 -0.09 0.00 0.02 0.00 0.01 -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 0.01 -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 0.04 -0.11 -0.06 -0.28 0.80 0.48 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 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.03 -0.01 0.06 0.02 -0.08 0.00 0.01 -0.00 0.02 0.02 -0.05 0.00 -0.03 0.01 -0.05 -0.02 0.07 -0.00 -0.01 -0.00 -0.02 -0.01 0.04 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.20 0.05 -0.37 -0.15 0.48 -0.02 -0.10 0.02 -0.18 -0.10 0.31 -0.02 0.17 -0.04 0.31 0.13 -0.40 0.02 0.08 -0.02 0.14 0.08 -0.26 0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.04 0.01 -0.08 0.02 -0.06 0.00 -0.02 0.00 -0.03 0.01 -0.03 0.00 0.03 -0.01 0.07 -0.02 0.06 -0.00 0.02 -0.00 0.03 -0.01 0.03 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 0.25 -0.07 0.47 -0.13 0.39 -0.02 0.13 -0.02 0.24 -0.07 0.22 -0.02 -0.22 0.05 -0.38 0.10 -0.32 0.01 -0.10 0.03 -0.19 0.06 -0.18 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.15 -0.05 -0.01 -0.09 0.08 -0.19 0.31 -0.08 0.31 -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 -0.02 -0.00 0.01 -0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 0.02 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.15 -0.11 0.10 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.13 0.16 -0.19 0.01 -0.13 0.08 -0.03 0.08 -0.03 -0.00 -0.01 -0.01 -0.01 0.00 -0.02 -0.00 -0.01 0.02 0.08 -0.02 0.13 0.02 -0.05 0.00 -0.05 0.00 -0.06 -0.00 0.00 0.00 -0.06 0.02 -0.11 -0.01 0.04 0.00 0.04 -0.02 0.05 0.00 -0.00 0.00 -0.39 0.08 -0.38 -0.15 0.21 -0.39 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 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 -0.03 0.07 0.00 -0.01 0.00 -0.02 0.04 -0.11 0.00 -0.00 -0.00 -0.00 0.02 -0.05 -0.00 0.01 0.00 0.01 -0.03 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 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.01 -0.02 0.12 -0.39 0.02 0.05 -0.01 0.10 -0.21 0.65 -0.06 0.01 -0.01 0.02 -0.09 0.27 -0.03 -0.04 0.01 -0.07 0.13 -0.46 0.03 -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 -0.01 -0.00 -0.00 0.01 0.01 -0.01 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.00 0.06 0.00 -0.01 0.00 -0.06 0.00 -0.11 -0.01 0.02 -0.00 -0.02 -0.01 -0.04 -0.00 0.01 -0.00 0.04 0.00 0.08 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 0.01 -0.00 0.01 -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 0.01 -0.17 0.07 -0.29 -0.02 0.05 -0.00 0.34 -0.08 0.65 0.03 -0.10 0.01 0.10 -0.05 0.20 0.01 -0.03 0.00 -0.24 0.08 -0.40 -0.02 0.07 -0.00 -0.03 0.00 -0.03 -0.02 0.01 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.09 -0.01 -0.05 0.42 0.14 0.01 -0.09 -0.04 0.01 0.02 -0.01 0.05 -0.02 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.00 0.02 0.06 -0.01 0.00 0.00 -0.00 0.00 -0.06 0.01 0.00 0.00 0.00 -0.01 -0.08 -0.00 0.01 0.00 -0.00 0.03 0.08 -0.02 -0.00 -0.00 0.00 -0.24 -0.02 -0.10 -0.01 0.00 0.01 -0.00 0.00 -0.00 0.02 -0.06 0.11 0.07 -0.22 0.18 -0.03 0.16 -0.01 -0.01 -0.02 0.00 -0.01 0.01 -0.04 0.00 -0.02 0.02 -0.02 0.13 0.06 0.00 -0.00 -0.00 -0.15 -0.08 -0.08 0.00 0.00 0.01 -0.16 -0.13 0.05 0.01 0.01 0.00 -0.02 0.18 0.10 -0.00 0.01 0.00 -0.34 0.02 -0.27 -0.43 -0.03 -0.21 0.01 0.00 0.01 -0.00 0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.06 -0.01 0.16 0.00 0.01 0.00 0.11 0.03 -0.13 0.00 0.02 0.00 0.14 0.04 -0.17 -0.01 -0.02 0.00 -0.08 -0.02 0.20 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 -0.01 -0.32 -0.08 0.14 0.01 0.01 -0.01 0.02 -0.06 -0.34 0.03 0.03 -0.01 -0.03 -0.04 -0.54 0.01 -0.03 -0.01 -0.50 -0.11 0.20 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.09 0.03 0.00 -0.02 -0.01 0.00 0.01 -0.00 0.01 0.04 -0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.07 -0.15 0.02 0.01 0.00 -0.01 0.02 0.17 -0.00 -0.01 -0.00 0.01 0.03 0.21 0.01 -0.01 -0.00 0.01 -0.08 -0.19 0.03 0.01 0.00 -0.01 -0.06 -0.01 -0.02 0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.03 0.01 -0.05 0.02 -0.01 0.03 0.01 -0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.08 -0.32 -0.11 0.03 0.00 -0.01 0.25 0.22 -0.01 0.00 0.01 0.03 0.38 0.33 -0.15 0.01 0.01 0.05 0.14 -0.49 -0.19 0.03 0.01 -0.01 -0.08 0.01 -0.07 -0.10 -0.01 -0.05 -0.01 -0.02 -0.05 -0.01 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 -0.21 0.05 0.12 0.27 0.11 0.17 0.00 0.00 0.01 -0.00 -0.02 -0.00 0.01 0.00 0.06 -0.03 0.05 0.02 0.04 0.01 -0.02 0.03 -0.06 -0.03 -0.14 -0.04 0.00 0.11 0.03 -0.05 -0.04 -0.02 -0.11 -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 0.00 0.01 -0.00 -0.01 -0.00 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.02 0.02 0.17 -0.23 -0.13 -0.19 -0.05 0.06 0.03 0.07 0.00 -0.09 -0.04 -0.29 0.09 -0.04 -0.05 -0.31 -0.11 -0.32 0.33 -0.23 -0.21 -0.26 -0.08 -0.12 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.02 -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 -0.00 -0.00 -0.00 -0.08 0.04 0.05 -0.04 -0.02 -0.11 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.04 0.02 0.05 -0.00 0.01 0.00 -0.09 -0.03 -0.01 0.02 -0.03 -0.02 -0.04 -0.01 -0.01 0.03 0.01 -0.01 0.05 0.02 0.10 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.04 -0.03 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.02 0.01 -0.05 -0.02 0.40 0.13 0.07 0.07 0.03 -0.04 -0.19 -0.08 -0.20 0.15 0.00 -0.08 -0.22 -0.09 -0.40 0.06 -0.03 -0.04 0.60 0.19 0.12 0.01 -0.01 0.02 -0.00 0.00 -0.00 -0.03 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.03 0.02 -0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.01 0.02 0.00 0.00 0.12 0.02 -0.06 0.11 0.05 0.05 0.00 0.00 0.00 -0.05 0.01 0.03 0.02 0.01 0.04 0.06 -0.06 -0.04 -0.01 -0.00 -0.01 0.02 -0.00 -0.01 -0.07 -0.02 -0.00 -0.10 -0.03 0.05 -0.01 -0.00 -0.02 -0.05 -0.01 -0.02 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.05 0.10 -0.11 0.02 -0.16 0.14 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.00 -0.01 0.01 -0.26 0.25 0.19 0.02 0.01 0.05 0.17 -0.03 -0.11 -0.10 -0.04 -0.19 0.32 0.10 -0.17 -0.20 -0.07 -0.25 -0.39 0.32 0.27 0.06 0.02 -0.02 -0.07 0.01 -0.06 0.02 -0.01 0.02 0.03 -0.01 -0.01 -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 0.00 -0.00 -0.00 0.00 -0.00 -0.13 0.11 0.09 -0.07 -0.02 -0.01 -0.01 0.00 0.00 -0.08 -0.03 0.04 -0.02 -0.01 -0.04 0.03 -0.02 -0.02 0.03 0.01 0.01 0.08 -0.09 -0.05 0.06 0.02 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.02 0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.01 -0.04 0.03 -0.01 0.08 -0.06 0.00 -0.01 0.02 0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.16 0.05 0.10 -0.12 -0.04 -0.05 0.31 0.06 -0.17 0.11 0.05 0.18 0.60 0.07 -0.32 0.19 0.07 0.27 -0.14 0.18 0.11 -0.18 -0.06 -0.01 0.02 -0.00 0.02 -0.02 0.00 -0.01 -0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.12 -0.07 0.05 0.04 0.02 -0.02 0.01 0.02 -0.03 -0.03 -0.01 -0.02 0.05 -0.01 -0.03 0.04 0.01 0.02 0.01 -0.00 0.00 -0.00 0.01 0.00 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.01 -0.00 -0.00 -0.01 0.16 0.02 0.06 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.04 0.00 -0.03 0.12 -0.37 0.28 -0.11 0.59 -0.44 -0.01 -0.00 -0.02 -0.02 -0.00 0.00 -0.01 0.00 0.02 -0.06 0.08 0.05 -0.00 -0.00 0.02 0.01 -0.02 0.00 -0.03 -0.02 -0.07 0.04 0.03 -0.02 -0.06 -0.02 -0.06 -0.09 0.06 0.05 0.04 0.01 -0.01 0.22 -0.02 0.15 -0.14 0.02 -0.10 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 0.01 -0.05 0.01 0.02 -0.03 -0.09 -0.02 -0.03 -0.00 -0.02 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 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.08 -0.06 0.05 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.17 0.08 -0.03 0.03 -0.10 0.11 -0.02 0.08 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.02 0.01 -0.02 -0.00 0.00 -0.02 -0.01 0.00 0.00 -0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 0.02 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.17 -0.29 0.61 0.59 0.06 0.25 0.00 0.00 0.00 0.02 -0.01 -0.01 0.04 0.01 0.03 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.02 0.01 0.01 -0.00 -0.00 0.00 0.01 0.04 0.00 -0.05 -0.01 0.05 -0.02 -0.03 0.01 0.02 0.00 -0.07 0.00 0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.05 0.01 0.03 -0.08 -0.03 -0.05 -0.01 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.03 0.01 -0.00 0.00 0.00 0.01 0.00 -0.00 0.01 0.00 -0.02 -0.08 0.13 0.06 -0.35 -0.11 0.04 -0.14 -0.07 0.06 -0.11 -0.06 -0.34 0.19 0.07 -0.10 0.21 0.09 0.45 0.16 -0.20 -0.11 0.49 0.15 0.00 -0.01 0.02 -0.03 -0.02 -0.00 -0.01 0.00 0.00 0.00 0.05 -0.01 -0.03 -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 0.02 -0.02 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.08 0.00 0.03 0.01 -0.03 -0.04 -0.06 0.01 -0.01 -0.00 0.04 0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.10 0.03 0.06 0.04 0.01 0.03 -0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.17 0.29 0.14 0.18 0.06 -0.02 -0.27 -0.14 0.13 0.06 0.03 0.18 0.40 0.15 -0.20 -0.10 -0.04 -0.22 0.31 -0.38 -0.22 -0.26 -0.08 -0.00 -0.00 0.01 -0.02 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.05 -0.09 -0.01 -0.06 0.09 0.09 0.05 -0.03 0.02 -0.03 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.03 -0.01 -0.00 0.00 0.03 -0.07 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 0.01 0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.24 -0.26 0.59 -0.56 0.04 -0.40 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.10 -0.04 -0.07 -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 0.02 0.01 0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.06 -0.02 -0.08 0.01 -0.00 -0.00 -0.10 -0.03 -0.02 -0.00 0.00 0.00 0.06 0.02 0.06 -0.00 0.00 0.00 0.07 0.02 0.03 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.25 0.08 0.16 0.00 0.00 -0.00 0.00 -0.05 0.02 0.01 -0.02 0.01 -0.02 0.01 -0.04 0.00 0.00 -0.04 0.03 0.01 -0.04 0.01 -0.01 -0.01 -0.61 -0.20 -0.12 0.02 0.00 -0.01 -0.36 -0.15 -0.51 0.00 0.00 -0.00 0.04 0.01 -0.01 -0.00 0.00 0.00 0.03 0.01 0.05 0.01 -0.02 0.02 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.10 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 -0.01 -0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.08 -0.00 0.04 -0.00 0.00 -0.00 -0.09 0.05 0.05 -0.00 -0.00 -0.00 0.07 -0.01 -0.04 0.00 0.00 0.00 0.07 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 0.24 -0.06 -0.14 0.01 0.00 0.01 -0.00 -0.00 0.00 0.01 0.05 -0.01 -0.02 0.03 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.47 0.44 0.33 -0.02 -0.01 -0.00 -0.49 -0.06 0.27 -0.02 -0.00 -0.03 0.01 -0.04 -0.02 0.00 0.00 -0.00 0.11 -0.06 -0.07 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.03 0.01 -0.00 -0.00 0.01 -0.02 -0.01 0.01 0.03 -0.16 0.02 0.01 0.03 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.02 0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 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 -0.01 -0.00 0.01 0.00 0.01 0.00 -0.00 0.02 0.01 -0.00 -0.00 0.73 -0.24 -0.24 0.54 -0.11 -0.02 0.02 -0.03 0.00 0.00 -0.07 0.02 0.02 -0.03 0.03 -0.04 -0.02 -0.03 -0.01 -0.00 -0.04 -0.02 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 -0.01 -0.00 0.00 -0.02 0.02 -0.04 -0.03 0.00 -0.04 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 -0.02 0.00 -0.01 -0.04 0.00 -0.04 -0.01 0.08 -0.01 0.05 -0.13 -0.01 0.02 0.01 0.03 0.01 -0.02 0.02 0.01 -0.01 -0.01 -0.00 -0.04 0.02 0.01 -0.01 -0.01 -0.00 -0.03 -0.01 0.02 0.01 0.04 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.00 -0.01 -0.00 0.03 0.00 -0.00 0.00 0.00 0.09 -0.02 -0.03 0.08 -0.03 0.22 -0.28 0.41 0.00 0.01 0.55 -0.16 -0.32 0.41 -0.01 0.02 0.00 0.10 0.03 -0.01 0.05 0.02 -0.03 -0.06 -0.03 -0.15 -0.01 0.00 0.01 0.04 0.01 0.06 0.01 0.00 -0.00 -0.04 -0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 0.02 0.01 0.00 0.00 -0.00 0.01 -0.01 0.01 0.03 -0.02 0.08 0.24 -0.02 0.12 0.03 -0.19 0.00 0.05 -0.09 0.05 -0.12 -0.04 -0.12 -0.04 0.03 -0.11 -0.08 0.05 0.02 0.01 0.12 -0.10 -0.05 0.05 0.03 0.01 0.10 0.05 -0.10 -0.04 -0.10 -0.03 0.02 0.00 -0.01 0.01 0.04 0.14 -0.00 0.07 0.02 -0.10 0.00 0.01 -0.01 -0.01 -0.09 -0.01 0.03 -0.09 0.05 0.16 -0.24 0.31 -0.02 0.01 0.42 -0.11 -0.27 0.32 0.06 -0.13 -0.05 -0.19 -0.05 0.03 -0.18 -0.10 0.07 0.04 0.02 0.17 0.04 -0.01 -0.02 -0.04 -0.01 -0.04 -0.04 0.01 0.02 0.05 0.02 0.03 0.01 -0.01 0.02 -0.01 0.01 -0.02 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.03 0.00 0.02 -0.04 0.04 0.01 0.00 -0.00 0.01 0.01 0.11 0.32 -0.01 -0.18 -0.04 0.29 -0.01 -0.02 0.04 0.08 -0.16 -0.06 0.17 0.05 -0.05 -0.14 -0.11 0.07 -0.03 -0.02 -0.18 -0.14 -0.07 0.06 -0.04 -0.02 -0.15 0.07 -0.14 -0.05 0.15 0.05 -0.02 -0.01 -0.01 0.01 0.05 0.19 -0.00 -0.09 -0.02 0.16 -0.05 -0.04 0.04 0.00 -0.12 0.04 0.03 -0.04 0.00 -0.07 0.08 -0.11 0.01 -0.00 -0.18 0.06 0.11 -0.16 0.08 -0.17 -0.07 0.25 0.07 -0.05 -0.23 -0.14 0.10 -0.07 -0.04 -0.26 0.08 -0.00 -0.04 0.07 0.02 0.06 -0.06 0.01 0.03 -0.08 -0.02 -0.03 0.01 -0.02 0.04 0.10 -0.05 0.15 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.08 -0.13 -0.02 0.10 -0.17 0.20 0.06 0.02 -0.01 -0.07 0.07 -0.01 -0.02 0.00 0.03 0.00 -0.04 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.02 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.02 0.01 0.01 -0.00 0.01 0.00 0.02 -0.01 0.01 0.00 -0.02 -0.01 0.00 -0.04 -0.02 0.00 -0.01 -0.02 0.00 0.01 0.00 -0.02 -0.20 -0.18 0.18 0.05 -0.04 0.14 -0.05 0.16 -0.06 0.01 -0.02 0.01 -0.01 0.00 0.02 -0.01 -0.01 0.02 0.00 0.00 -0.00 -0.05 -0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.04 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.09 -0.12 0.26 0.39 -0.24 0.64 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.14 -0.13 0.16 0.08 0.06 -0.05 0.08 0.12 -0.15 0.05 0.05 -0.07 -0.01 -0.02 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 0.01 0.00 0.00 -0.03 -0.09 0.13 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.07 -0.00 -0.03 -0.16 0.50 -0.47 0.03 -0.36 0.35 0.01 0.02 0.00 0.03 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.06 0.02 0.00 0.01 0.00 0.01 -0.03 -0.01 -0.06 -0.00 0.00 0.00 0.02 0.01 0.04 0.01 -0.01 -0.01 -0.04 -0.01 0.00 -0.01 -0.13 0.22 0.09 -0.01 0.06 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.06 -0.02 0.01 -0.00 -0.00 0.00 0.01 0.01 0.06 -0.00 -0.00 0.00 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.00 0.08 0.02 -0.13 0.00 -0.00 0.00 0.01 -0.03 0.02 0.00 0.01 -0.01 -0.01 0.05 -0.04 -0.01 -0.00 -0.07 -0.00 0.05 -0.03 -0.00 0.00 0.00 0.53 0.18 0.05 0.00 0.00 -0.00 -0.27 -0.12 -0.49 -0.00 -0.00 0.00 0.14 0.06 0.36 -0.00 0.00 0.00 -0.37 -0.11 0.02 0.00 0.00 -0.01 -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 -0.02 -0.03 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 -0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 0.03 -0.02 -0.02 0.00 0.00 0.00 -0.04 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.15 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.01 -0.02 0.00 0.02 -0.03 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 0.01 0.00 -0.01 -0.32 0.33 0.23 -0.00 -0.00 -0.00 0.53 0.13 -0.28 0.00 0.00 0.00 -0.36 -0.15 0.17 -0.00 -0.00 -0.01 0.19 -0.29 -0.14 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.16 -0.06 0.00 -0.07 0.07 -0.15 -0.06 -0.08 0.10 0.05 0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.13 0.14 -0.15 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.15 -0.06 0.19 -0.07 0.21 -0.20 0.03 -0.33 0.35 -0.00 0.02 -0.01 0.03 0.00 -0.01 0.01 -0.02 -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 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.40 -0.06 0.34 -0.40 -0.04 -0.18 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -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 0.01 0.05 -0.00 0.06 0.01 -0.11 0.00 0.01 -0.00 -0.06 0.00 0.03 0.10 0.04 0.11 0.04 -0.03 -0.03 -0.14 -0.05 -0.04 0.06 -0.01 -0.04 -0.14 -0.05 -0.11 -0.06 0.03 0.04 0.15 0.05 0.09 0.00 0.00 0.00 0.01 0.02 -0.00 0.04 0.01 -0.06 -0.00 0.00 -0.00 0.01 -0.02 0.01 -0.00 -0.00 0.01 -0.01 -0.05 -0.01 -0.02 0.00 0.04 0.02 -0.03 0.00 0.06 -0.14 -0.06 -0.37 -0.11 0.11 -0.15 -0.09 0.07 0.06 0.05 0.39 -0.13 -0.08 0.06 0.10 0.05 0.43 0.08 -0.15 -0.06 -0.42 -0.12 0.09 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 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 0.04 0.13 -0.00 -0.03 -0.00 0.05 -0.00 -0.00 0.00 -0.14 0.00 0.07 -0.04 -0.02 -0.05 0.11 -0.08 -0.07 0.06 0.02 0.02 0.15 -0.03 -0.08 0.06 0.02 0.04 -0.14 0.06 0.08 -0.06 -0.02 -0.03 0.00 0.00 0.00 0.02 0.06 -0.01 -0.02 -0.00 0.03 -0.00 0.00 -0.00 0.03 -0.03 0.03 -0.01 -0.01 0.04 0.00 0.02 0.01 0.02 0.00 -0.01 -0.00 -0.01 0.00 0.16 -0.36 -0.14 0.15 0.05 -0.04 -0.37 -0.23 0.17 -0.03 -0.02 -0.16 -0.30 -0.20 0.14 -0.03 -0.02 -0.16 0.18 -0.36 -0.14 0.16 0.05 -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 0.12 -0.05 0.12 -0.05 0.01 -0.05 0.03 0.03 -0.03 -0.04 0.01 -0.11 -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 -0.10 0.00 -0.06 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 -0.01 0.04 0.45 0.07 0.55 -0.39 0.22 0.35 -0.04 -0.09 -0.04 -0.05 -0.00 0.04 0.04 -0.01 -0.05 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.01 0.01 -0.02 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 -0.00 0.01 -0.11 0.18 -0.16 0.00 -0.09 -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 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 -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 0.00 -0.00 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 -0.01 0.00 -0.01 0.07 0.01 0.09 -0.06 0.01 0.10 0.03 0.49 -0.08 0.71 0.07 -0.02 0.08 -0.44 0.12 -0.00 0.01 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 -0.01 -0.00 0.00 0.00 0.01 -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 -0.03 0.01 -0.03 0.01 -0.01 0.02 -0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.05 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 0.04 0.03 0.03 -0.03 -0.04 0.10 -0.34 -0.42 -0.35 0.01 0.02 0.36 0.42 -0.36 -0.34 -0.00 0.01 -0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.00 0.00 0.00 -0.01 -0.00 -0.02 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.02 -0.04 0.04 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.10 0.02 -0.11 0.04 -0.02 0.06 -0.01 -0.02 0.03 0.02 -0.01 -0.03 -0.01 -0.00 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 -0.00 -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 0.08 0.01 0.04 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.05 0.02 -0.06 0.35 0.18 0.36 -0.28 -0.11 0.63 0.09 0.01 0.12 -0.16 -0.02 -0.10 -0.14 0.21 0.07 -0.02 0.02 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.02 0.08 -0.12 0.16 0.01 0.09 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.01 -0.02 -0.00 -0.01 0.01 0.01 -0.00 0.01 0.00 -0.01 0.02 0.00 0.00 -0.00 -0.01 0.00 0.00 0.10 0.04 0.07 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.13 -0.04 0.03 0.01 0.00 -0.00 -0.03 -0.02 -0.14 0.00 0.00 -0.00 -0.01 -0.01 -0.13 0.00 -0.00 -0.00 -0.12 -0.03 0.05 -0.00 0.01 -0.02 -0.01 -0.00 0.00 0.13 0.04 0.08 -0.02 0.00 -0.02 -0.01 0.01 -0.01 0.00 -0.00 -0.01 -0.03 -0.02 -0.04 0.01 0.00 0.02 0.03 -0.03 -0.03 -0.02 0.02 0.01 0.49 0.16 0.07 -0.02 -0.01 0.01 0.27 0.12 0.44 -0.01 -0.00 0.01 0.22 0.09 0.32 -0.01 0.01 0.01 0.37 0.12 0.07 0.03 -0.02 0.04 0.05 0.00 0.03 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.07 -0.12 -0.09 0.01 -0.08 -0.05 0.08 -0.15 -0.01 -0.02 0.02 0.03 -0.01 -0.02 0.02 0.01 0.01 -0.00 -0.00 0.00 -0.02 0.04 0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.02 -0.01 -0.00 -0.02 -0.03 -0.03 0.01 -0.00 -0.00 -0.02 -0.01 0.04 0.01 -0.02 -0.01 0.01 0.05 -0.13 0.25 0.04 -0.01 -0.02 0.02 0.01 0.01 0.18 -0.04 0.17 0.09 -0.05 0.15 -0.06 0.00 0.09 -0.01 -0.00 -0.01 0.01 0.00 0.01 0.01 -0.01 -0.01 0.11 -0.10 -0.07 0.08 0.03 0.01 0.16 0.03 -0.09 0.05 0.02 0.07 0.11 0.02 -0.06 0.03 0.01 0.05 0.08 -0.07 -0.05 0.06 0.02 0.01 -0.30 0.16 -0.45 -0.47 -0.00 -0.26 -0.01 0.00 0.00 -0.03 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.02 -0.00 0.02 0.01 -0.02 0.03 0.00 0.00 -0.01 0.10 -0.04 -0.06 0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 0.12 0.05 -0.00 -0.00 0.00 -0.10 -0.06 0.05 0.00 0.00 -0.00 -0.10 -0.09 0.04 -0.00 -0.00 -0.00 -0.04 0.11 0.03 -0.00 -0.00 -0.00 -0.01 0.03 -0.05 0.13 -0.02 -0.07 0.00 0.00 0.00 -0.04 0.01 -0.04 0.00 0.02 -0.01 -0.01 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.01 -0.01 -0.01 0.33 -0.31 -0.23 0.01 0.00 0.00 0.48 0.10 -0.25 0.00 0.00 0.00 0.34 0.04 -0.18 0.00 0.00 0.01 0.25 -0.22 -0.17 0.01 0.00 0.00 0.07 -0.03 0.09 0.11 0.00 0.06 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 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 0.02 0.04 -0.01 0.14 0.03 -0.22 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.20 -0.06 0.09 -0.04 -0.03 0.02 0.01 0.02 0.23 0.03 0.04 -0.01 0.06 0.01 -0.25 0.01 0.04 0.00 0.18 0.05 -0.17 -0.00 -0.00 0.00 -0.03 -0.08 0.00 -0.22 -0.05 0.37 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.02 0.01 0.00 0.00 0.01 -0.02 0.00 -0.05 0.02 0.03 0.35 0.12 0.12 0.09 0.01 -0.05 -0.26 -0.10 -0.28 -0.05 0.02 0.03 0.25 0.08 0.08 0.04 0.01 -0.02 -0.17 -0.06 -0.21 -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 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.07 -0.24 0.01 0.02 0.00 -0.05 0.00 -0.00 -0.00 -0.06 0.20 0.06 -0.03 -0.01 0.02 0.15 0.15 -0.06 0.01 0.00 0.05 -0.10 -0.21 0.03 0.01 -0.00 -0.05 0.01 -0.27 -0.04 0.02 0.01 -0.03 -0.00 -0.00 0.00 0.09 0.41 0.00 -0.04 -0.01 0.07 0.00 -0.00 0.00 -0.01 0.01 -0.02 0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.00 -0.00 0.02 0.01 -0.01 -0.01 0.27 -0.18 -0.18 0.05 0.02 0.03 -0.39 0.00 0.23 -0.05 -0.02 -0.06 0.16 -0.15 -0.10 0.05 0.02 0.03 -0.27 0.02 0.15 -0.02 -0.01 -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 0.01 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 -0.01 -0.00 0.01 0.13 0.05 0.08 -0.00 0.00 0.00 0.02 -0.00 -0.01 -0.26 -0.08 -0.09 0.03 0.00 -0.01 -0.19 -0.07 -0.20 -0.03 -0.01 0.01 0.19 0.07 0.22 -0.02 0.01 0.01 0.29 0.09 0.08 -0.00 0.00 -0.00 0.02 0.01 -0.01 -0.17 -0.06 -0.10 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.02 0.00 0.34 0.11 -0.06 -0.04 -0.01 0.02 0.08 0.05 0.35 0.03 0.01 -0.02 -0.09 -0.05 -0.38 0.01 -0.03 -0.01 -0.38 -0.11 0.07 -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 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.14 -0.03 -0.08 0.01 0.00 0.02 -0.00 0.00 0.00 -0.21 0.12 0.13 -0.02 -0.01 -0.01 -0.25 -0.01 0.14 -0.02 -0.01 -0.03 0.27 0.02 -0.14 0.01 0.01 0.03 0.21 -0.14 -0.13 0.02 0.01 0.01 0.00 -0.00 0.00 -0.17 0.04 0.10 -0.00 -0.00 -0.02 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 0.00 -0.00 -0.01 0.16 -0.31 -0.13 0.02 0.01 -0.01 0.34 0.18 -0.17 0.02 0.01 0.05 -0.31 -0.18 0.14 -0.02 -0.01 -0.03 -0.15 0.30 0.12 -0.02 -0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 0.02 0.01 0.01 0.52 -0.14 -0.30 -0.05 0.54 0.04 -0.45 -0.21 -0.28 -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 -0.03 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 0.00 -0.00 0.00 0.71 -0.14 -0.53 -0.36 -0.17 -0.18 0.01 -0.00 -0.01 -0.00 0.03 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 -0.01 -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 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.09 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 -0.02 0.00 0.02 -0.07 -0.03 -0.04 0.63 -0.16 -0.39 0.00 -0.24 -0.01 0.45 0.22 0.31 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 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -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 -0.02 -0.08 -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 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.01 0.02 -0.04 -0.02 -0.02 -0.17 0.02 0.09 -0.08 0.79 0.03 0.44 0.19 0.29 -0.01 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.02 -0.01 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 0.33 -0.08 -0.26 0.71 0.37 0.40 0.05 -0.01 -0.03 -0.00 0.02 0.00 0.07 0.03 0.05 -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 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -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 0.02 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 0.02 -0.00 0.00 0.00 0.00 0.64 0.71 -0.24 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.01 0.03 -0.17 -0.04 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.08 -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 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -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 0.02 0.00 0.01 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.06 0.03 0.97 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.18 0.05 -0.10 -0.00 -0.00 0.00 -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 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.07 -0.02 0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -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 -0.01 -0.01 0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.00 0.82 0.23 -0.47 -0.00 0.00 0.00 0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.01 0.23 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 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 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.02 -0.01 -0.00 0.00 0.00 -0.16 0.88 0.18 0.00 0.00 -0.00 -0.01 0.03 0.01 0.00 0.00 -0.00 -0.26 -0.28 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 0.00 0.01 0.00 -0.00 0.00 0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.04 0.01 -0.06 -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 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.06 -0.06 0.02 0.01 -0.01 -0.18 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.10 -0.47 -0.12 0.72 0.21 -0.38 -0.03 -0.03 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 -0.00 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 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.07 -0.02 -0.04 -0.01 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 -0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.10 -0.04 0.00 -0.00 -0.10 -0.00 0.01 0.00 -0.01 -0.00 0.00 -0.17 0.80 0.20 0.42 0.12 -0.22 0.06 0.07 -0.03 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 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.05 -0.06 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 -0.02 -0.02 0.01 -0.00 0.00 0.00 -0.07 0.39 0.08 -0.00 -0.00 0.00 0.02 -0.09 -0.02 -0.01 -0.00 0.01 0.60 0.63 -0.25 -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 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -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 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.09 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -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 -0.00 -0.20 -0.06 0.11 -0.00 0.01 0.00 0.03 0.01 -0.01 -0.01 -0.01 0.01 -0.03 0.04 0.97 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.05 -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 -0.26 -0.14 0.07 -0.47 -0.54 0.62 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.07 -0.04 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.02 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.82 0.43 -0.22 -0.15 -0.17 0.20 14 9 9 7 7 7 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 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 37 14 9 9 7 7 7 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 1 1 27.97693 18.99840 18.99840 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 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 1.00783 1.00783 315.10033 0.99998 0.00303 -0.00494 -0.00315 0.99969 -0.02469 0.00486 0.0247 0.99968 asymmetric 1 0.01517 0.00882 0.00736 0.31601 0.18387 0.15343 734604.0 12.84 25.69 40.77 53.68 66.69 103.19 131.99 144.44 174.80 217.35 223.87 228.35 257.51 312.81 319.24 419.12 435.11 503.47 522.95 558.76 571.64 592.76 597.80 607.14 614.18 756.22 758.58 849.50 902.89 913.40 925.77 929.22 955.30 992.90 1024.20 1031.15 1049.34 1077.30 1089.04 1176.48 1178.58 1199.73 1202.72 1204.99 1210.16 1220.03 1223.51 1228.57 1285.59 1384.96 1385.85 1401.26 1421.72 1427.95 1479.95 1484.22 1484.95 1608.66 1612.49 1615.34 1618.78 1637.04 1675.69 1707.59 1712.68 1765.65 1797.35 1800.57 1828.91 1864.76 1871.01 1876.97 1881.19 1905.82 1916.53 1929.32 1988.92 2037.15 2041.87 2074.75 2101.06 2103.34 2116.27 2199.22 2206.05 2206.20 2325.12 2328.74 2342.61 2344.56 4349.30 4378.49 4451.94 4459.52 4468.07 4532.60 4543.75 4557.98 4576.63 4599.06 4599.13 4601.80 4603.28 4669.56 4679.60 0.279796 0.300144 0.301088 0.226454 -1272.227251 -1272.206903 -1272.205958 -1272.280593 188.343 76.442 157.081 0.000 0.000 0.000 0.889 2.981 43.139 0.889 2.981 34.843 186.566 70.481 79.099 1 0.593 1.987 8.236 2 0.593 1.986 6.859 3 0.593 1.984 5.943 4 0.594 1.982 5.397 5 0.595 1.979 4.967 6 0.598 1.967 4.105 7 0.602 1.955 3.623 8 0.604 1.949 3.447 9 0.609 1.931 3.077 10 0.618 1.901 2.659 11 0.620 1.896 2.603 12 0.621 1.893 2.565 13 0.629 1.868 2.339 14 0.646 1.815 1.981 15 0.648 1.808 1.944 16 0.687 1.690 1.466 17 0.694 1.669 1.404 18 0.727 1.575 1.166 19 0.737 1.547 1.107 20 0.757 1.495 1.006 21 0.764 1.476 0.973 22 0.776 1.444 0.920 23 0.779 1.437 0.907 24 0.784 1.422 0.885 25 0.789 1.412 0.869 26 0.881 1.193 0.597 27 0.882 1.190 0.593 28 0.948 1.052 0.466 0.343119e+25 24.535445 56.494949 0.169792e+10 9.229918 21.252672 0.100000e+01 0.000000 0.000000 0.219850e+09 8.342127 19.208458 0.919177e+07 6.963399 16.033820 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3955 -1.6019 3.9626 4.2924 -149.4893 -142.1729 -131.8404 4.1837 -8.0921 2.3325 -8.3218 -1.0054 9.3271 4.1837 -8.0921 2.3325 -28.1100 -53.9253 -8.9740 31.5738 25.9674 48.0968 -3.2490 -1.4211 4.8132 -12.2936 -5720.1237 -2945.9623 -1533.9025 109.4203 -87.4846 15.2967 33.8513 -12.1281 69.7649 -1420.7016 -1199.4640 -746.3120 -64.9788 -91.4931 52.6622 (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)|(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)|(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)|(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)|(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)|(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) 0 1-A -1272.5070469 6.766E-9 6.868E-6 0.2797959 0.3001443 -1272.2069027 -1272.2059585 -1272.2805928 -8.1537612,0.8443261,7.3094352,0.3091939,-5.3505571,1.8177192 C01 [X(C16H15F2N3Si1)] 0.112299 -0.2700823 1.6632514 2.010891 0.1167833 -0.0216028 0.0580413 1.4294614 -0.06365 -0.0792503 0.1319858 1.4143294 -1.2016164 0.1799797 0.5717531 0.2179673 -0.2312867 -0.1038393 0.665206 -0.1025669 -0.5088263 -0.9857973 -0.6251086 -0.2920756 -0.6146997 -0.6044639 -0.2280676 -0.366949 -0.2893515 -0.328923 -0.051276 0.0767378 -0.1236991 0.1307931 -0.1640459 0.1837782 -0.2038052 0.1162108 -0.4576035 -0.5361296 0.0664952 -0.2201909 -0.1004939 -0.2452511 -0.1151727 -0.0290976 -0.0583285 -0.0973512 -0.4271702 -0.0428561 -0.0096747 -0.0115652 -0.4194835 0.1552771 -0.1494016 0.2431023 -0.6143036 -0.2146165 -0.1038005 0.0253098 -0.0345076 -0.2147311 -0.0087024 0.084789 -0.168823 0.072025 -0.5499905 0.0026789 0.0907631 0.0647452 -0.4414114 0.0127792 0.0822444 -0.0040254 -0.3741707 -0.5835036 -0.1165103 -0.0122691 -0.0508719 -0.3867139 0.0100854 0.0223583 -0.0543009 -0.4516883 -0.3987318 0.0088296 -0.0362963 0.0091385 -0.3156012 0.0739307 -0.0466129 0.0133389 -0.5214387 0.0320899 0.0250697 -0.1066451 -0.1222801 0.1106175 0.0161361 -0.0825099 -0.0536738 -0.0419892 0.0740595 0.1518224 -0.0035051 0.0722011 -0.059684 0.0498262 -0.1312898 -0.028204 0.1177408 0.0303893 -0.0475899 -0.0890862 0.0760651 0.0552994 -0.0905956 -0.1357539 -0.0324444 -0.019254 0.0166936 0.0530889 -0.0542845 0.0786931 -0.0423588 0.0085839 0.0417464 0.0920579 0.072978 -0.2488216 -0.0045064 0.0650996 -0.1606835 -0.0172809 0.0801019 0.125291 -0.0176161 -0.1708822 -0.1189882 -0.0151463 -0.0467841 -0.0711945 -0.1616603 -0.0366073 -0.2173481 -0.1592221 -0.1311891 -0.2228108 0.0579364 0.0464338 0.2303596 -0.0909531 -0.1240446 0.0304243 -0.0447931 -0.0931641 -0.2608342 -0.1123721 -0.0465251 -0.0884379 -0.1537081 -0.0184435 0.1045098 0.0927927 0.0210538 0.2384965 -0.0894276 0.2474188 0.0112078 0.103068 -0.0517811 0.2651547 -0.2131364 0.4939134 1.2442041 -0.1979542 -0.6477788 -0.2236516 0.3171469 0.0811186 -0.7196146 0.0819401 0.5128219 1.0418637 0.6869915 0.2946664 0.6747908 0.6023398 0.2600601 0.3602566 0.3237869 0.4068303 0.3356909 0.2283641 -0.0527579 0.1883616 0.1619187 -0.1258983 -0.008091 -0.1006454 0.2201766 -0.0511261 0.0479034 0.097539 0.0848321 0.0882266 -0.02387 -0.0048022 0.0410051 -0.0506869 0.0692995 -0.0276876 -0.0537505 -0.141777 -0.0145629 -0.0425134 -0.0236373 0.0639972 0.0418129 -0.0366865 0.020238 0.1005819 0.0096504 0.0808544 0.0008914 0.1554029 -0.0162226 -0.0131176 0.061803 0.0565398 -0.010886 0.0517786 -0.0645529 0.035983 -0.0334894 0.0632936 0.056553 -0.009961 -0.0801449 -0.0553653 -0.0700066 0.0190903 -0.0499861 -0.0953122 -0.0623562 0.0519484 0.0739025 -0.0549589 0.0554098 -0.0649222 -0.0087271 0.0540511 0.0558232 0.0610683 0.0519489 0.0944284 -0.0101592 -0.0077312 0.0031883 0.0862886 -0.0544547 0.0078671 -0.0403386 -0.0731543 0.1492059 -0.00435 0.0336469 -0.0051516 0.0340422 -0.0122371 0.0324362 -0.0129842 0.079568 0.0465472 -0.0366052 0.0534724 -0.0236569 0.0789093 0.0231566 0.0933152 0.0243726 0.0207026 0.0628219 0.0509848 0.0405434 0.069246 -0.0137786 -0.002615 0.0465419 0.00075 0.1228652 0.0133216 -0.0731724 0.0527056 -0.0692346 0.1119406 0.0074612 0.0588881 0.0111942 0.0472105 0.0609879 -0.0242377 0.0613138 -0.042254 0.0290468 0.0539129 0.0772904 0.0521697 0.089538 0.0844017 -0.0386241 0.0007425 -0.0338898 0.1166091 -0.0355664 -0.0162901 -0.0525746 -0.012233 0.0815868 -0.0781369 0.030187 -0.0599369 0.1264689 0.0351081 0.0155403 0.0348196 0.0381463 0.0753755 -0.0470946 0.0233216 -0.0418441 0.0989272 0.0458036 0.0181694 0.0637222 0.0278128 248.7336901|21.4722359|205.9304169|-17.1240969|-10.2984981|213.3528136 0.000004411 -0.000002019 -0.000005090 0.000017567 -0.000003858 -0.000010590 -0.000014964 -0.000011024 -0.000007386 0.000006953 0.000006546 -0.000013736 -0.000019416 -0.000009202 0.000008237 0.000007056 0.000005499 0.000003906 0.000006183 -0.000000577 0.000003664 0.000004006 0.000009241 -0.000006333 -0.000002424 -0.000003611 -0.000001711 -0.000007178 -0.000005803 0.000003591 -0.000003975 -0.000000334 0.000004059 0.000002561 0.000002991 0.000000367 -0.000000695 -0.000000474 0.000006925 -0.000000090 0.000004566 0.000003231 0.000005681 -0.000003576 -0.000001666 -0.000006530 -0.000005065 -0.000003802 0.000010789 -0.000006666 -0.000006444 -0.000005741 -0.000004312 -0.000004460 0.000007179 0.000006202 -0.000000490 -0.000028100 0.000011756 0.000017079 0.000024374 0.000017649 0.000012600 -0.000004374 -0.000006131 -0.000000231 -0.000001144 -0.000004618 -0.000000085 -0.000005664 0.000003436 0.000001330 0.000003295 0.000001909 0.000001106 0.000001209 0.000002394 0.000001658 0.000000867 0.000001996 -0.000003884 -0.000000708 -0.000000422 -0.000000664 0.000001618 -0.000000967 -0.000000317 -0.000004270 -0.000003461 -0.000001883 0.000001270 -0.000002387 0.000000750 -0.000000404 0.000001472 -0.000000244 0.000001101 -0.000000232 -0.000000889 -0.000000537 -0.000000271 0.000001291 0.000000333 -0.000000016 0.000001196 -0.000000104 -0.000000640 -0.000000907 -0.000000138 0.000000008 -0.000000178 300.2736063999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2081,.2732,1.4846;5.2029,-.6908,-1.7294;-4.2711,-3.1658,-.6028;-.9152,2.4323,-.0089;-.1488,3.1742,-.85;-2.082,2.5802,-1.8637;-.4401,2.0726,1.325;1.7554,.0177,.4507;-1.1522,-.8691,.8608;.5458,-.0163,3.3133;2.3136,-1.2707,.3709;-2.1936,-1.2986,1.7;2.3993,1.0575,-.239;-1.2022,-1.2479,-.4913;3.4733,-1.5204,-.3571;-3.2478,-2.0725,1.2184;3.5613,.827,-.9754;-2.247,-2.019,-.9951;-2.06,2.0857,-.636;4.0749,-.4582,-1.016;-3.2509,-2.4151,-.1253;-.8931,3.233,-1.9448;-1.2628,2.2095,2.0331;.3318,2.7966,1.5914;-.3485,.1372,3.9243;.899,-1.0367,3.4847;1.3197,.6682,3.6721;1.8357,-2.1042,.877;-2.1918,-1.0342,2.7526;1.9865,2.0593,-.2339;-.4146,-.9359,-1.1686;3.9084,-2.5098,-.4233;-4.0521,-2.4105,1.8599;4.0599,1.6222,-1.5155;-2.2939,-2.3084,-2.0374;-2.8229,1.4809,-.1714;-.5665,3.768,-2.8233; Gaussian 16 17-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H15F2N3Si)] 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 0 300.2736063999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2081,.2732,1.4846;5.2029,-.6908,-1.7294;-4.2711,-3.1658,-.6028;-.9152,2.4323,-.0089;-.1488,3.1742,-.85;-2.082,2.5802,-1.8637;-.4401,2.0726,1.325;1.7554,.0177,.4507;-1.1522,-.8691,.8608;.5458,-.0163,3.3133;2.3136,-1.2707,.3709;-2.1936,-1.2986,1.7;2.3993,1.0575,-.239;-1.2022,-1.2479,-.4913;3.4733,-1.5204,-.3571;-3.2478,-2.0725,1.2184;3.5613,.827,-.9754;-2.247,-2.019,-.9951;-2.06,2.0857,-.636;4.0749,-.4582,-1.016;-3.2509,-2.4151,-.1253;-.8931,3.233,-1.9448;-1.2628,2.2095,2.0331;.3318,2.7966,1.5914;-.3485,.1372,3.9243;.899,-1.0367,3.4847;1.3197,.6682,3.6721;1.8357,-2.1042,.877;-2.1918,-1.0342,2.7526;1.9866,2.0593,-.2339;-.4146,-.9359,-1.1686;3.9084,-2.5098,-.4233;-4.0521,-2.4105,1.8599;4.0599,1.6222,-1.5155;-2.2939,-2.3084,-2.0374;-2.8229,1.4809,-.1714;-.5665,3.768,-2.8233; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/gas/CONF22/opt-b3 #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 flusilazole CONF22 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 37 28 19 19 14 14 14 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 1 1 27.9769284 18.9984033 18.9984033 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 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 1.0078250 1.0078250 0 1 1 2 2 2 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 1 1 12.2500000 6.7500000 6.7500000 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 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 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 604 A 582 A 582 926 604 82 82 1872.5631167495 37 37 37 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 -0.0371606622 0.000000 6.017273 0.000000 6.020531 9.856527 0.000000 2.855517 7.081311 6.553929 0.000000 3.740771 6.659763 7.566383 1.358355 0.000000 4.666618 7.986696 6.276838 2.196224 2.262206 0.000000 1.919251 6.986389 6.770074 1.460932 2.455367 3.622259 0.000000 1.878394 4.140093 6.896600 3.629539 3.909127 5.162200 3.131656 0.000000 1.882692 6.865032 4.140521 3.422291 4.503559 4.492743 3.062113 3.067401 0.000000 1.882003 6.897297 6.961108 4.378005 5.290974 6.359829 3.047760 3.107816 3.102478 0.000000 2.838530 3.618817 6.920764 4.927647 5.226024 6.256515 4.435222 1.406427 3.523229 3.654643 0.000000 2.878399 8.175501 3.620085 4.298230 5.539849 5.268527 3.818482 4.346046 1.404725 3.428017 4.699156 0.000000 2.896083 3.624630 7.903316 3.595692 3.368504 5.004039 3.396900 1.404066 4.187441 4.148147 2.408271 5.514142 0.000000 2.864769 6.547427 3.620605 3.722765 4.559944 4.160703 3.860771 3.352119 1.405031 4.364323 3.620055 2.405691 4.283603 0.000000 4.155759 2.358607 7.921023 5.916368 5.949898 7.067198 5.572581 2.443234 4.827282 4.929941 1.391832 6.032779 2.795085 4.685345 0.000000 4.185251 9.056071 2.357736 5.219300 6.435067 5.701396 5.007678 5.476323 2.442818 4.796651 5.682399 1.393620 6.618935 2.790587 6.925267 0.000000 4.195458 2.359515 8.799233 4.852784 4.391997 5.975705 4.780603 2.439217 5.335270 5.310057 2.787385 6.692850 1.394802 5.218233 2.428996 7.718965 0.000000 4.174977 7.602969 2.359193 4.749784 5.602927 4.683390 5.038736 4.717841 2.442308 5.511115 4.819237 2.790177 5.623589 1.392843 5.777338 2.429714 6.468092 0.000000 3.595319 7.852042 5.698145 1.350555 2.209803 1.323666 2.543553 4.473811 3.434466 5.177386 5.604279 4.114450 4.593523 3.445242 6.610510 4.705404 5.770450 4.124632 0.000000 4.662662 1.354782 8.783895 5.854083 5.573299 6.917928 5.680744 2.785312 5.569026 5.602942 2.384524 6.883111 2.389278 5.361597 1.387178 7.824309 1.384644 6.511780 6.652296 0.000000 4.667253 8.775704 1.353634 5.382103 6.433423 5.416807 5.490335 5.595834 2.786887 5.656205 5.702543 2.386633 6.632986 2.386108 6.787376 1.386618 7.592041 1.386055 4.683697 7.634775 0.000000 4.661901 7.252810 7.359097 2.095035 1.325140 1.358755 3.498998 4.805284 4.976487 6.346272 5.994020 5.959131 4.299115 4.720806 6.646785 6.610491 5.154560 5.506184 2.095420 6.258440 6.385220 0.000000 2.492708 8.023374 6.700088 2.083400 3.237954 3.999185 1.094133 4.051869 3.296119 3.140663 5.259821 3.644723 4.461075 4.281336 6.485048 4.789511 5.851018 5.293238 2.788391 6.701163 5.477045 4.124120 0.000000 2.528630 6.849647 7.845442 2.061251 2.516795 4.220300 1.091289 3.324132 4.021621 3.304918 4.686157 4.812482 3.263378 4.800895 5.683451 6.054804 4.571346 6.043990 3.344773 5.603872 6.553205 3.767737 1.755752 0.000000 2.506115 7.966740 6.840366 4.589020 5.661937 6.517198 3.242063 4.062840 3.323240 1.093947 4.657890 3.226983 5.072554 4.705857 5.973642 4.539892 6.306291 5.696807 5.246195 6.657957 5.597950 6.657852 2.950743 3.602421 0.000000 2.488701 6.769817 6.926023 5.246956 6.133439 7.111466 4.015658 3.324179 3.334742 1.093351 3.428058 3.580195 4.527950 4.502034 4.649773 4.837836 5.518441 5.561514 5.956955 5.538737 5.670369 7.135884 4.161502 4.312766 1.768496 0.000000 2.485357 6.789953 8.014399 4.653696 5.374601 6.772898 3.252460 3.315191 4.046894 1.093684 3.955440 4.483377 4.076056 5.231213 5.065840 5.864633 5.162309 6.459483 5.656123 5.553305 6.694542 6.559300 3.425089 3.136111 1.768732 1.765989 0.000000 2.944517 4.486579 6.372497 5.378816 5.897608 6.693462 4.777608 2.165771 3.233120 3.458124 1.085900 4.190606 3.399860 3.440083 2.132053 5.094959 3.873064 4.492240 5.917820 3.362572 5.193639 6.625209 5.435523 5.175831 4.368135 2.969336 3.970528 0.000000 3.012725 8.653769 4.486171 4.612226 5.904515 5.863951 3.841744 4.688854 2.164933 2.974007 5.101633 1.085303 5.865392 3.398226 6.480692 2.132403 7.103459 3.875272 4.608057 7.335220 3.363148 6.477737 3.449932 4.731970 2.478428 3.176266 4.009215 4.569774 0.000000 3.050622 4.488270 8.160613 2.934235 2.486417 4.413660 2.884268 2.165688 4.430110 4.355043 3.400266 5.699944 1.083550 4.601285 3.878077 6.824898 2.132614 5.927472 4.066558 3.363153 6.889337 3.549197 3.964936 2.571719 5.141801 4.959441 4.199682 4.311769 5.995621 0.000000 2.981450 5.650717 4.490564 3.597300 4.131018 3.953052 3.907679 2.870605 2.160296 4.674941 3.150377 3.394895 3.571504 1.084611 4.014388 3.875101 4.353424 2.135672 3.481604 4.517375 3.364703 4.267446 4.567731 4.701734 5.205150 4.836164 5.386402 3.257701 4.306252 3.950985 0.000000 5.007714 2.586635 8.207652 6.918293 6.996471 7.991702 6.554714 3.433286 5.472674 5.611269 2.170091 6.573369 3.877697 5.264515 1.082899 7.355010 3.399923 6.201366 7.535623 2.141987 7.166055 7.638598 7.419356 6.708826 6.635444 5.147661 5.794242 2.480179 7.033845 4.960432 4.660504 0.000000 5.049003 10.074512 2.585195 6.065154 7.332709 6.530979 5.781989 6.450519 3.432702 5.383783 6.636125 2.171607 7.619254 3.873230 7.895488 1.082946 8.745478 3.400347 5.514938 8.839144 2.140774 7.503620 5.399472 6.812075 4.946608 5.388913 6.451224 5.977082 2.480308 7.799273 4.957606 8.281999 0.000000 5.065239 2.588873 9.652100 5.260920 4.534827 6.225895 5.340515 3.427975 6.246555 6.192776 3.870018 7.614249 2.169300 6.080789 3.400240 8.632894 1.082924 7.301130 6.200113 2.139588 8.466411 5.225964 6.424110 4.993078 7.157581 6.485585 5.943948 4.955503 8.022241 2.476329 5.165765 4.276610 9.667498 0.000000 5.032817 7.675537 2.588883 5.337656 6.005905 4.896330 5.825458 5.291380 3.431380 6.476682 5.301477 3.872702 6.048960 2.169540 6.058446 3.400782 6.726198 1.082789 4.618169 6.710299 2.140873 5.716480 6.167971 6.791457 6.731082 6.504238 7.383553 5.058511 4.957622 6.375891 2.484064 6.412031 4.276742 7.489542 0.000000 3.658902 8.459115 4.886280 2.137950 3.237002 2.149615 2.875214 4.846498 3.062546 5.072725 5.852246 3.409427 5.239749 3.189857 6.977356 3.839185 6.467673 3.641326 1.078686 7.214748 3.919794 3.152535 2.797246 3.845840 4.970231 5.792912 5.709128 5.971087 3.908236 4.844456 3.554628 7.829348 4.558613 7.014173 4.256872 0.000000 5.601027 7.373150 8.168990 3.134726 2.102639 2.151408 4.483151 5.493189 5.951333 7.294907 6.624688 6.984163 4.777210 5.567869 7.097074 7.591856 5.394688 6.297277 3.137659 6.532191 7.260615 1.079220 5.147745 4.608785 7.665576 8.063728 7.440270 7.344714 7.536162 4.017793 4.988789 8.074357 8.500368 5.264813 6.365903 4.165849 0.000000 C16H15F2N3Si 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 0 300.2736063999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.083,-.1242,1.4685;5.122,-1.5364,-1.5016;-4.7259,-1.9058,-1.6854;-.3632,2.5008,.4368;.6414,3.2017,-.1502;-1.2319,3.3017,-1.4145;-.1451,1.7694,1.6826;1.6579,-.5127,.5214;-1.3994,-.7603,.4978;.1212,-.8601,3.2003;1.9366,-1.85,.1868;-2.6043,-1.0999,1.135;2.5879,.468,.1411;-1.3593,-.8258,-.9051;3.0988,-2.2062,-.4911;-3.7298,-1.4875,.4103;3.7574,.1312,-.5403;-2.4724,-1.2083,-1.6499;-1.4681,2.5705,-.3367;3.9887,-1.2008,-.8394;-3.6377,-1.5314,-.9726;.0688,3.6603,-1.2537;-1.002,1.9439,2.3401;.7231,2.2206,2.1661;-.7895,-.6329,3.7621;.2265,-1.9475,3.1563;.9714,-.4662,3.7644;1.234,-2.6354,.4491;-2.6779,-1.0692,2.2174;2.3989,1.5148,.3475;-.4454,-.5723,-1.4313;3.3197,-3.2337,-.7522;-4.661,-1.7543,.8945;4.4763,.8825,-.8429;-2.4491,-1.2544,-2.7315;-2.3934,2.0776,-.0828;.608,4.2755,-1.9576; 0.3160149 0.1838733 0.1534302 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= 582 RedAO= T EigKep= 1.04D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 8.50D-07 NBFU= 581 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= 600 600 600 600 600 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.50704694903 -1272.50704695 1 1.268093129859e+03 -6.730474286447e+03 2.317348153552e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839509847 LenY= 1839144427 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. PT650.600S 2021-07-17T00:17:38.000 -66.11157 -24.70144 -24.69747 -14.41143 -14.34361 -14.30888 -10.27762 -10.27283 -10.24186 -10.22154 -10.22151 -10.20567 -10.20172 -10.20069 -10.19989 -10.19774 -10.19556 -10.19490 -10.19251 -10.18571 -10.18270 -10.17086 -5.28488 -3.64332 -3.64279 -3.64252 -1.24058 -1.23629 -1.08818 -0.91164 -0.88290 -0.87745 -0.84873 -0.77817 -0.77370 -0.77222 -0.76005 -0.73516 -0.71362 -0.64490 -0.63966 -0.63621 -0.63124 -0.62252 -0.60540 -0.56602 -0.56073 -0.54888 -0.53249 -0.50931 -0.50600 -0.49155 -0.48658 -0.48332 -0.47916 -0.47145 -0.46691 -0.45917 -0.45156 -0.44657 -0.44218 -0.43513 -0.42690 -0.42353 -0.41939 -0.41801 -0.41405 -0.38537 -0.38037 -0.36611 -0.36428 -0.35762 -0.33922 -0.33369 -0.32831 -0.29357 -0.28595 -0.28403 -0.27811 -0.26960 -0.26756 -0.26257 -0.04509 -0.04102 -0.03631 -0.03264 -0.02028 -0.01167 0.00327 0.00469 0.00832 0.01743 0.02274 0.02431 0.02832 0.03211 0.03567 0.03926 0.04226 0.04578 0.05229 0.05429 0.05699 0.06038 0.06321 0.06436 0.07071 0.07427 0.07746 0.07980 0.08407 0.08719 0.09332 0.09463 0.09599 0.10061 0.10469 0.10707 0.10888 0.11306 0.11583 0.12025 0.12468 0.12797 0.13018 0.13629 0.13902 0.14031 0.14048 0.14320 0.14692 0.14795 0.15024 0.15565 0.15671 0.15937 0.16202 0.16314 0.16784 0.17366 0.17558 0.17840 0.18264 0.18623 0.18967 0.19261 0.19512 0.19614 0.19913 0.20088 0.20381 0.20428 0.20749 0.21199 0.21484 0.21713 0.21997 0.22299 0.22487 0.22552 0.22797 0.22853 0.23659 0.23997 0.24347 0.24582 0.24810 0.25257 0.25552 0.26000 0.26401 0.26586 0.26761 0.26967 0.27201 0.27607 0.28047 0.28559 0.28866 0.29146 0.29380 0.29789 0.30084 0.30411 0.30958 0.31671 0.31797 0.32537 0.33002 0.33418 0.33711 0.33955 0.34932 0.35171 0.35652 0.35902 0.36267 0.36488 0.36918 0.37324 0.37699 0.38079 0.38520 0.38861 0.39861 0.40234 0.40435 0.40922 0.42039 0.43351 0.45042 0.45335 0.45460 0.46227 0.47078 0.47672 0.48518 0.48993 0.49208 0.52387 0.53388 0.53552 0.54265 0.54879 0.55611 0.56181 0.56308 0.56867 0.57408 0.57942 0.58679 0.58735 0.59192 0.60337 0.60759 0.61477 0.62068 0.63129 0.63473 0.63516 0.64397 0.64924 0.65176 0.65893 0.66315 0.66643 0.67145 0.67412 0.68223 0.68466 0.69344 0.69966 0.70087 0.70580 0.71195 0.71797 0.72125 0.72948 0.73186 0.73801 0.74565 0.75380 0.75741 0.76070 0.76978 0.77438 0.77832 0.78961 0.79279 0.79783 0.80243 0.81520 0.82172 0.82701 0.83806 0.84464 0.84743 0.85203 0.85444 0.86337 0.86604 0.87469 0.87900 0.87995 0.88741 0.89694 0.90421 0.90911 0.91427 0.92454 0.92574 0.92875 0.93933 0.95225 0.95785 0.96995 0.98161 0.98758 0.99274 0.99762 1.00111 1.01210 1.01366 1.02955 1.03276 1.04700 1.04800 1.06000 1.07339 1.07998 1.08018 1.09105 1.09669 1.11755 1.12541 1.13851 1.14541 1.15025 1.16431 1.16777 1.18215 1.19837 1.21531 1.22377 1.23683 1.24943 1.27884 1.29752 1.29964 1.31063 1.32399 1.34514 1.36481 1.37240 1.37324 1.39043 1.42000 1.42878 1.43824 1.44267 1.44623 1.45139 1.45853 1.48430 1.49617 1.49887 1.50407 1.51096 1.52511 1.53049 1.53320 1.53788 1.54911 1.56791 1.57119 1.57560 1.57874 1.58850 1.59473 1.60375 1.60747 1.61311 1.61744 1.64198 1.65038 1.65372 1.65797 1.66356 1.67162 1.67818 1.68065 1.69311 1.70279 1.72821 1.73860 1.73926 1.74682 1.76088 1.76365 1.77720 1.78358 1.78503 1.78958 1.79819 1.80726 1.82478 1.83833 1.86290 1.88154 1.88659 1.89199 1.89586 1.89824 1.90392 1.90878 1.91244 1.92797 1.94251 1.95638 1.95891 1.96023 1.96256 1.97554 1.98702 1.99158 2.00696 2.02867 2.03621 2.04152 2.05940 2.06716 2.07453 2.07734 2.08467 2.09097 2.12854 2.13296 2.14748 2.18897 2.19167 2.20617 2.21982 2.23626 2.24369 2.28081 2.29039 2.30143 2.30430 2.30989 2.31721 2.31936 2.33809 2.36416 2.37504 2.39798 2.40316 2.41845 2.43038 2.43891 2.47864 2.48617 2.50613 2.53173 2.53716 2.55649 2.59030 2.60425 2.61057 2.61141 2.61854 2.62969 2.64173 2.65064 2.66015 2.67024 2.68580 2.68920 2.69026 2.69341 2.70106 2.70911 2.71592 2.72622 2.72936 2.74313 2.75167 2.75795 2.76234 2.77776 2.79599 2.80035 2.80676 2.81111 2.81858 2.83216 2.83702 2.84086 2.86606 2.89873 2.90571 2.91093 2.92324 2.92551 2.93376 2.93720 2.93868 2.95140 2.99587 3.01464 3.04457 3.05667 3.08360 3.10114 3.10860 3.12655 3.16182 3.18197 3.19207 3.20305 3.27166 3.29564 3.31794 3.33979 3.37157 3.42818 3.44014 3.49073 3.49757 3.51270 3.57395 3.58119 3.59243 3.64415 3.66262 3.66601 3.68066 3.75172 3.75637 3.77871 3.78251 3.79189 3.80563 3.81584 3.82252 3.86063 3.86333 3.87210 3.95623 3.97455 3.97723 3.98006 3.98590 4.01974 4.10981 4.11350 4.13710 4.14862 4.15396 4.16246 4.16940 4.46973 4.63558 4.79391 4.81887 4.82703 4.86805 4.86880 5.05923 5.43768 5.94120 6.32416 6.32697 6.43413 6.43756 6.72572 6.72814 11.58818 11.60866 11.66532 23.56332 23.57219 23.86282 23.90246 23.91371 23.93538 23.94579 23.95209 23.96245 23.97386 24.03005 24.03701 24.07952 24.08552 24.16308 24.16947 35.46645 35.53471 35.67939 66.78932 66.79149 141.41980 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Si F F N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.495293 -0.179122 -0.171478 0.147780 -0.047507 -0.077533 -0.997937 0.411449 0.469452 -0.854293 -1.049852 -0.106003 0.636389 -0.603570 -0.183295 -0.065327 -0.207946 -0.039957 -0.319452 -0.268376 -0.365387 -0.051655 0.209119 0.227861 0.165879 0.193593 0.185056 0.139461 0.129104 0.172699 0.156870 0.136971 0.138276 0.139566 0.139017 0.161417 0.133439 -0.00000 -0.3955 -1.6019 3.9626 4.2924 -149.4893 -142.1729 -131.8404 4.1836 -8.0921 2.3325 -8.3218 -1.0053 9.3271 4.1836 -8.0921 2.3325 -28.1100 -53.9253 -8.9741 31.5738 25.9674 48.0968 -3.2490 -1.4211 4.8132 -12.2936 -5720.1244 -2945.9621 -1533.9025 109.4201 -87.4846 15.2965 33.8511 -12.1281 69.7648 -1420.7016 -1199.4640 -746.3120 -64.9788 -91.4931 52.6621 (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)|(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)|(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)|(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)|(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)|(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) GINC-BATRES PAULAPLA 2021-07-17T00:00:00.000 0 Wavefunction flusilazole CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5070469 RMSD=9.442e-09 Dipole=0.1122975,-0.2700859,1.6632497 Quadrupole=-8.1537678,0.8443224,7.3094454,0.3091605,-5.3505428,1.8177117 PG=C01 [X(C16H15F2N3Si1)] 0 0.2080818234 0.2732240072 1.4845848502 0 5.2029129645 -0.6907947414 -1.7294310811 0 -4.2710517035 -3.1658258025 -0.602780769 0 -0.9151662612 2.4323300359 -0.0089178958 0 -0.1487965009 3.1742095383 -0.8500009517 0 -2.0819916812 2.5802079648 -1.8636557151 0 -0.4401069387 2.0726408243 1.3249728261 0 1.7554080961 0.0177259418 0.4507250349 0 -1.1522249587 -0.8691152723 0.8607602509 0 0.5457794597 -0.0162684315 3.3132697175 0 2.313590663 -1.2707207509 0.370888274 0 -2.1936004013 -1.2986232627 1.6999930194 0 2.3993199413 1.0574669165 -0.2389979679 0 -1.2022089322 -1.2478682655 -0.4913346201 0 3.4732799984 -1.5203534749 -0.3571239672 0 -3.2477525959 -2.0725492931 1.218352083 0 3.5612569996 0.8269941738 -0.9753786859 0 -2.2470389984 -2.018971072 -0.9950639051 0 -2.059994469 2.085743268 -0.6360101792 0 4.0748973983 -0.4582135234 -1.0160449094 0 -3.2508598703 -2.4151465252 -0.1252725821 0 -0.8930678143 3.232963323 -1.9448082271 0 -1.2628466494 2.2094691964 2.0331420064 0 0.3317982595 2.7965639122 1.5914473168 0 -0.3485332137 0.1371815476 3.9243155412 0 0.8989844581 -1.036700365 3.4846814027 0 1.3196591202 0.6681774724 3.6721422671 0 1.8356586515 -2.1041673299 0.8769785585 0 -2.1917616352 -1.0342220805 2.7525948787 0 1.9865497016 2.0593025651 -0.2339240548 0 -0.4145571902 -0.9359218099 -1.1685894744 0 3.9083707712 -2.5097939181 -0.4232590068 0 -4.052082814 -2.4105359319 1.8599056303 0 4.0598967389 1.6222128952 -1.5154811644 0 -2.293901839 -2.308447765 -2.0373877683 0 -2.8228519015 1.4809362549 -0.1714459544 0 -0.5664876285 3.7679852822 -2.8233374074 Gaussian 16 17-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H15F2N3Si)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 300.2736063999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2081,.2732,1.4846;5.2029,-.6908,-1.7294;-4.2711,-3.1658,-.6028;-.9152,2.4323,-.0089;-.1488,3.1742,-.85;-2.082,2.5802,-1.8637;-.4401,2.0726,1.325;1.7554,.0177,.4507;-1.1522,-.8691,.8608;.5458,-.0163,3.3133;2.3136,-1.2707,.3709;-2.1936,-1.2986,1.7;2.3993,1.0575,-.239;-1.2022,-1.2479,-.4913;3.4733,-1.5204,-.3571;-3.2478,-2.0725,1.2184;3.5613,.827,-.9754;-2.247,-2.019,-.9951;-2.06,2.0857,-.636;4.0749,-.4582,-1.016;-3.2509,-2.4151,-.1253;-.8931,3.233,-1.9448;-1.2628,2.2095,2.0331;.3318,2.7966,1.5914;-.3485,.1372,3.9243;.899,-1.0367,3.4847;1.3197,.6682,3.6721;1.8357,-2.1042,.877;-2.1918,-1.0342,2.7526;1.9866,2.0593,-.2339;-.4146,-.9359,-1.1686;3.9084,-2.5098,-.4233;-4.0521,-2.4105,1.8599;4.0599,1.6222,-1.5155;-2.2939,-2.3084,-2.0374;-2.8229,1.4809,-.1714;-.5665,3.768,-2.8233; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/gas/CONF22/opt-b3 #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 flusilazole CONF22 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 37 28 19 19 14 14 14 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 1 1 27.9769284 18.9984033 18.9984033 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 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 1.0078250 1.0078250 0 1 1 2 2 2 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 1 1 12.2500000 6.7500000 6.7500000 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 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 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 604 A 582 A 582 926 604 82 82 1872.5631167495 37 37 37 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 -0.0371606622 0.000000 6.017273 0.000000 6.020531 9.856527 0.000000 2.855517 7.081311 6.553929 0.000000 3.740771 6.659763 7.566383 1.358355 0.000000 4.666618 7.986696 6.276838 2.196224 2.262206 0.000000 1.919251 6.986389 6.770074 1.460932 2.455367 3.622259 0.000000 1.878394 4.140093 6.896600 3.629539 3.909127 5.162200 3.131656 0.000000 1.882692 6.865032 4.140521 3.422291 4.503559 4.492743 3.062113 3.067401 0.000000 1.882003 6.897297 6.961108 4.378005 5.290974 6.359829 3.047760 3.107816 3.102478 0.000000 2.838530 3.618817 6.920764 4.927647 5.226024 6.256515 4.435222 1.406427 3.523229 3.654643 0.000000 2.878399 8.175501 3.620085 4.298230 5.539849 5.268527 3.818482 4.346046 1.404725 3.428017 4.699156 0.000000 2.896083 3.624630 7.903316 3.595692 3.368504 5.004039 3.396900 1.404066 4.187441 4.148147 2.408271 5.514142 0.000000 2.864769 6.547427 3.620605 3.722765 4.559944 4.160703 3.860771 3.352119 1.405031 4.364323 3.620055 2.405691 4.283603 0.000000 4.155759 2.358607 7.921023 5.916368 5.949898 7.067198 5.572581 2.443234 4.827282 4.929941 1.391832 6.032779 2.795085 4.685345 0.000000 4.185251 9.056071 2.357736 5.219300 6.435067 5.701396 5.007678 5.476323 2.442818 4.796651 5.682399 1.393620 6.618935 2.790587 6.925267 0.000000 4.195458 2.359515 8.799233 4.852784 4.391997 5.975705 4.780603 2.439217 5.335270 5.310057 2.787385 6.692850 1.394802 5.218233 2.428996 7.718965 0.000000 4.174977 7.602969 2.359193 4.749784 5.602927 4.683390 5.038736 4.717841 2.442308 5.511115 4.819237 2.790177 5.623589 1.392843 5.777338 2.429714 6.468092 0.000000 3.595319 7.852042 5.698145 1.350555 2.209803 1.323666 2.543553 4.473811 3.434466 5.177386 5.604279 4.114450 4.593523 3.445242 6.610510 4.705404 5.770450 4.124632 0.000000 4.662662 1.354782 8.783895 5.854083 5.573299 6.917928 5.680744 2.785312 5.569026 5.602942 2.384524 6.883111 2.389278 5.361597 1.387178 7.824309 1.384644 6.511780 6.652296 0.000000 4.667253 8.775704 1.353634 5.382103 6.433423 5.416807 5.490335 5.595834 2.786887 5.656205 5.702543 2.386633 6.632986 2.386108 6.787376 1.386618 7.592041 1.386055 4.683697 7.634775 0.000000 4.661901 7.252810 7.359097 2.095035 1.325140 1.358755 3.498998 4.805284 4.976487 6.346272 5.994020 5.959131 4.299115 4.720806 6.646785 6.610491 5.154560 5.506184 2.095420 6.258440 6.385220 0.000000 2.492708 8.023374 6.700088 2.083400 3.237954 3.999185 1.094133 4.051869 3.296119 3.140663 5.259821 3.644723 4.461075 4.281336 6.485048 4.789511 5.851018 5.293238 2.788391 6.701163 5.477045 4.124120 0.000000 2.528630 6.849647 7.845442 2.061251 2.516795 4.220300 1.091289 3.324132 4.021621 3.304918 4.686157 4.812482 3.263378 4.800895 5.683451 6.054804 4.571346 6.043990 3.344773 5.603872 6.553205 3.767737 1.755752 0.000000 2.506115 7.966740 6.840366 4.589020 5.661937 6.517198 3.242063 4.062840 3.323240 1.093947 4.657890 3.226983 5.072554 4.705857 5.973642 4.539892 6.306291 5.696807 5.246195 6.657957 5.597950 6.657852 2.950743 3.602421 0.000000 2.488701 6.769817 6.926023 5.246956 6.133439 7.111466 4.015658 3.324179 3.334742 1.093351 3.428058 3.580195 4.527950 4.502034 4.649773 4.837836 5.518441 5.561514 5.956955 5.538737 5.670369 7.135884 4.161502 4.312766 1.768496 0.000000 2.485357 6.789953 8.014399 4.653696 5.374601 6.772898 3.252460 3.315191 4.046894 1.093684 3.955440 4.483377 4.076056 5.231213 5.065840 5.864633 5.162309 6.459483 5.656123 5.553305 6.694542 6.559300 3.425089 3.136111 1.768732 1.765989 0.000000 2.944517 4.486579 6.372497 5.378816 5.897608 6.693462 4.777608 2.165771 3.233120 3.458124 1.085900 4.190606 3.399860 3.440083 2.132053 5.094959 3.873064 4.492240 5.917820 3.362572 5.193639 6.625209 5.435523 5.175831 4.368135 2.969336 3.970528 0.000000 3.012725 8.653769 4.486171 4.612226 5.904515 5.863951 3.841744 4.688854 2.164933 2.974007 5.101633 1.085303 5.865392 3.398226 6.480692 2.132403 7.103459 3.875272 4.608057 7.335220 3.363148 6.477737 3.449932 4.731970 2.478428 3.176266 4.009215 4.569774 0.000000 3.050622 4.488270 8.160613 2.934235 2.486417 4.413660 2.884268 2.165688 4.430110 4.355043 3.400266 5.699944 1.083550 4.601285 3.878077 6.824898 2.132614 5.927472 4.066558 3.363153 6.889337 3.549197 3.964936 2.571719 5.141801 4.959441 4.199682 4.311769 5.995621 0.000000 2.981450 5.650717 4.490564 3.597300 4.131018 3.953052 3.907679 2.870605 2.160296 4.674941 3.150377 3.394895 3.571504 1.084611 4.014388 3.875101 4.353424 2.135672 3.481604 4.517375 3.364703 4.267446 4.567731 4.701734 5.205150 4.836164 5.386402 3.257701 4.306252 3.950985 0.000000 5.007714 2.586635 8.207652 6.918293 6.996471 7.991702 6.554714 3.433286 5.472674 5.611269 2.170091 6.573369 3.877697 5.264515 1.082899 7.355010 3.399923 6.201366 7.535623 2.141987 7.166055 7.638598 7.419356 6.708826 6.635444 5.147661 5.794242 2.480179 7.033845 4.960432 4.660504 0.000000 5.049003 10.074512 2.585195 6.065154 7.332709 6.530979 5.781989 6.450519 3.432702 5.383783 6.636125 2.171607 7.619254 3.873230 7.895488 1.082946 8.745478 3.400347 5.514938 8.839144 2.140774 7.503620 5.399472 6.812075 4.946608 5.388913 6.451224 5.977082 2.480308 7.799273 4.957606 8.281999 0.000000 5.065239 2.588873 9.652100 5.260920 4.534827 6.225895 5.340515 3.427975 6.246555 6.192776 3.870018 7.614249 2.169300 6.080789 3.400240 8.632894 1.082924 7.301130 6.200113 2.139588 8.466411 5.225964 6.424110 4.993078 7.157581 6.485585 5.943948 4.955503 8.022241 2.476329 5.165765 4.276610 9.667498 0.000000 5.032817 7.675537 2.588883 5.337656 6.005905 4.896330 5.825458 5.291380 3.431380 6.476682 5.301477 3.872702 6.048960 2.169540 6.058446 3.400782 6.726198 1.082789 4.618169 6.710299 2.140873 5.716480 6.167971 6.791457 6.731082 6.504238 7.383553 5.058511 4.957622 6.375891 2.484064 6.412031 4.276742 7.489542 0.000000 3.658902 8.459115 4.886280 2.137950 3.237002 2.149615 2.875214 4.846498 3.062546 5.072725 5.852246 3.409427 5.239749 3.189857 6.977356 3.839185 6.467673 3.641326 1.078686 7.214748 3.919794 3.152535 2.797246 3.845840 4.970231 5.792912 5.709128 5.971087 3.908236 4.844456 3.554628 7.829348 4.558613 7.014173 4.256872 0.000000 5.601027 7.373150 8.168990 3.134726 2.102639 2.151408 4.483151 5.493189 5.951333 7.294907 6.624688 6.984163 4.777210 5.567869 7.097074 7.591856 5.394688 6.297277 3.137659 6.532191 7.260615 1.079220 5.147745 4.608785 7.665576 8.063728 7.440270 7.344714 7.536162 4.017793 4.988789 8.074357 8.500368 5.264813 6.365903 4.165849 0.000000 C16H15F2N3Si 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 0 300.2736063999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.083,-.1242,1.4685;5.122,-1.5364,-1.5016;-4.7259,-1.9058,-1.6854;-.3632,2.5008,.4368;.6414,3.2017,-.1502;-1.2319,3.3017,-1.4145;-.1451,1.7694,1.6826;1.6579,-.5127,.5214;-1.3994,-.7603,.4978;.1212,-.8601,3.2003;1.9366,-1.85,.1868;-2.6043,-1.0999,1.135;2.5879,.468,.1411;-1.3593,-.8258,-.9051;3.0988,-2.2062,-.4911;-3.7298,-1.4875,.4103;3.7574,.1312,-.5403;-2.4724,-1.2083,-1.6499;-1.4681,2.5705,-.3367;3.9887,-1.2008,-.8394;-3.6377,-1.5314,-.9726;.0688,3.6603,-1.2537;-1.002,1.9439,2.3401;.7231,2.2206,2.1661;-.7895,-.6329,3.7621;.2265,-1.9475,3.1563;.9714,-.4662,3.7644;1.234,-2.6354,.4491;-2.6779,-1.0692,2.2174;2.3989,1.5148,.3475;-.4454,-.5723,-1.4313;3.3197,-3.2337,-.7522;-4.661,-1.7543,.8945;4.4763,.8825,-.8429;-2.4491,-1.2544,-2.7315;-2.3934,2.0776,-.0828;.608,4.2755,-1.9576; 0.3160149 0.1838733 0.1534302 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= 582 RedAO= T EigKep= 1.04D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 8.50D-07 NBFU= 581 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= 600 600 600 600 600 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.50704694903 -1272.50704694888 0.000000000151 -1272.50704695 2 1.268093129183e+03 -6.730474285920e+03 2.317348153700e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839509847 LenY= 1839144427 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 5.1278 241.79 0.0063 0.000 78 84 -0.28356 79 85 0.11764 80 83 -0.22190 80 85 0.12322 81 84 0.12588 82 83 0.49299 82 84 -0.10981 -1272.31860406 2 Singlet-A 5.1937 238.72 0.0042 0.000 78 84 0.18516 79 85 0.31189 80 83 0.34677 81 83 0.18949 81 84 -0.12044 81 86 0.11857 82 83 0.11087 82 86 0.36327 3 Singlet-A 5.4104 229.16 0.0060 0.000 80 83 0.26077 81 83 -0.38473 82 83 0.26349 82 84 0.43845 4 Singlet-A 5.4474 227.60 0.0088 0.000 80 83 -0.10105 80 84 0.16116 81 83 0.47400 81 84 0.11707 82 84 0.45053 5 Singlet-A 5.5161 224.77 0.0042 0.000 79 83 -0.12943 80 83 0.20172 80 85 -0.16181 80 86 -0.12857 81 83 0.25213 81 84 -0.11249 81 86 -0.15042 82 83 0.34159 82 84 -0.19581 82 86 -0.32716 6 Singlet-A 5.5421 223.71 0.0225 0.000 78 84 0.14558 80 83 0.17897 80 84 -0.16883 81 84 0.63300 7 Singlet-A 5.5844 222.02 0.0096 0.000 80 83 -0.17642 80 84 0.15987 80 85 -0.10256 81 84 0.11537 81 85 -0.30631 82 85 0.54484 8 Singlet-A 5.6933 217.77 0.0140 0.000 79 83 -0.11042 80 84 0.19144 80 85 -0.25182 81 85 0.50693 81 86 -0.19951 82 86 0.17325 9 Singlet-A 5.7276 216.47 0.0301 0.000 78 83 -0.23915 79 83 -0.12447 80 83 0.12519 80 84 0.47561 80 85 0.34349 82 84 -0.11226 10 Singlet-A 5.7541 215.47 0.0293 0.000 79 83 -0.19784 81 85 0.24666 81 86 0.50858 82 85 0.17006 82 86 -0.27691 PT49005.700S 2021-07-17T02:07:27.000 -66.11157 -24.70144 -24.69747 -14.41143 -14.34361 -14.30888 -10.27762 -10.27283 -10.24186 -10.22154 -10.22151 -10.20567 -10.20172 -10.20069 -10.19989 -10.19774 -10.19556 -10.19490 -10.19251 -10.18571 -10.18270 -10.17086 -5.28488 -3.64332 -3.64279 -3.64252 -1.24058 -1.23629 -1.08818 -0.91164 -0.88290 -0.87745 -0.84873 -0.77817 -0.77370 -0.77222 -0.76005 -0.73516 -0.71362 -0.64490 -0.63966 -0.63621 -0.63124 -0.62252 -0.60540 -0.56602 -0.56073 -0.54888 -0.53249 -0.50931 -0.50600 -0.49155 -0.48658 -0.48332 -0.47916 -0.47145 -0.46691 -0.45917 -0.45156 -0.44657 -0.44218 -0.43513 -0.42690 -0.42353 -0.41939 -0.41801 -0.41405 -0.38537 -0.38037 -0.36611 -0.36428 -0.35762 -0.33922 -0.33369 -0.32831 -0.29357 -0.28595 -0.28403 -0.27811 -0.26960 -0.26756 -0.26257 -0.04509 -0.04102 -0.03631 -0.03264 -0.02028 -0.01167 0.00327 0.00469 0.00832 0.01743 0.02274 0.02431 0.02832 0.03211 0.03567 0.03926 0.04226 0.04578 0.05229 0.05429 0.05699 0.06038 0.06321 0.06436 0.07071 0.07427 0.07746 0.07980 0.08407 0.08719 0.09332 0.09463 0.09599 0.10061 0.10469 0.10707 0.10888 0.11306 0.11583 0.12025 0.12468 0.12797 0.13018 0.13629 0.13902 0.14031 0.14048 0.14320 0.14692 0.14795 0.15024 0.15565 0.15671 0.15937 0.16202 0.16314 0.16784 0.17366 0.17558 0.17840 0.18264 0.18623 0.18967 0.19261 0.19512 0.19614 0.19913 0.20088 0.20381 0.20428 0.20749 0.21199 0.21484 0.21713 0.21997 0.22299 0.22487 0.22552 0.22797 0.22853 0.23659 0.23997 0.24347 0.24582 0.24810 0.25257 0.25552 0.26000 0.26401 0.26586 0.26761 0.26967 0.27201 0.27607 0.28047 0.28559 0.28866 0.29146 0.29380 0.29789 0.30084 0.30411 0.30958 0.31671 0.31797 0.32537 0.33002 0.33418 0.33711 0.33955 0.34932 0.35171 0.35652 0.35902 0.36267 0.36488 0.36918 0.37324 0.37699 0.38079 0.38520 0.38861 0.39861 0.40234 0.40435 0.40922 0.42039 0.43351 0.45042 0.45335 0.45460 0.46227 0.47078 0.47672 0.48518 0.48993 0.49208 0.52387 0.53388 0.53552 0.54265 0.54879 0.55611 0.56181 0.56308 0.56867 0.57408 0.57942 0.58679 0.58735 0.59192 0.60337 0.60759 0.61477 0.62068 0.63129 0.63473 0.63516 0.64397 0.64924 0.65176 0.65893 0.66315 0.66643 0.67145 0.67412 0.68223 0.68466 0.69344 0.69966 0.70087 0.70580 0.71195 0.71797 0.72125 0.72948 0.73186 0.73801 0.74565 0.75380 0.75741 0.76070 0.76978 0.77438 0.77832 0.78961 0.79279 0.79783 0.80243 0.81520 0.82172 0.82701 0.83806 0.84464 0.84743 0.85203 0.85444 0.86337 0.86604 0.87469 0.87900 0.87995 0.88741 0.89694 0.90421 0.90911 0.91427 0.92454 0.92574 0.92875 0.93933 0.95225 0.95785 0.96995 0.98161 0.98758 0.99274 0.99762 1.00111 1.01210 1.01366 1.02955 1.03276 1.04700 1.04800 1.06000 1.07339 1.07998 1.08018 1.09105 1.09669 1.11755 1.12541 1.13851 1.14541 1.15025 1.16431 1.16777 1.18215 1.19837 1.21531 1.22377 1.23683 1.24943 1.27884 1.29752 1.29964 1.31063 1.32399 1.34514 1.36481 1.37240 1.37324 1.39043 1.42000 1.42878 1.43824 1.44267 1.44623 1.45139 1.45853 1.48430 1.49617 1.49887 1.50407 1.51096 1.52511 1.53049 1.53320 1.53788 1.54911 1.56791 1.57119 1.57560 1.57874 1.58850 1.59473 1.60375 1.60747 1.61311 1.61744 1.64198 1.65038 1.65372 1.65797 1.66356 1.67162 1.67818 1.68065 1.69311 1.70279 1.72821 1.73860 1.73926 1.74682 1.76088 1.76365 1.77720 1.78358 1.78503 1.78958 1.79819 1.80726 1.82478 1.83833 1.86290 1.88154 1.88659 1.89199 1.89586 1.89824 1.90392 1.90878 1.91244 1.92797 1.94251 1.95638 1.95891 1.96023 1.96256 1.97554 1.98702 1.99158 2.00696 2.02867 2.03621 2.04152 2.05940 2.06716 2.07453 2.07734 2.08467 2.09097 2.12854 2.13296 2.14748 2.18897 2.19167 2.20617 2.21982 2.23626 2.24369 2.28081 2.29039 2.30143 2.30430 2.30989 2.31721 2.31936 2.33809 2.36416 2.37504 2.39798 2.40316 2.41845 2.43038 2.43891 2.47864 2.48617 2.50613 2.53173 2.53716 2.55649 2.59030 2.60425 2.61057 2.61141 2.61854 2.62969 2.64173 2.65064 2.66015 2.67024 2.68580 2.68920 2.69026 2.69341 2.70106 2.70911 2.71592 2.72622 2.72936 2.74313 2.75167 2.75795 2.76234 2.77776 2.79599 2.80035 2.80676 2.81111 2.81858 2.83216 2.83702 2.84086 2.86606 2.89873 2.90571 2.91093 2.92324 2.92551 2.93376 2.93720 2.93868 2.95140 2.99587 3.01464 3.04457 3.05667 3.08360 3.10114 3.10860 3.12655 3.16182 3.18197 3.19207 3.20305 3.27166 3.29564 3.31794 3.33979 3.37157 3.42818 3.44014 3.49073 3.49757 3.51270 3.57395 3.58119 3.59243 3.64415 3.66262 3.66601 3.68066 3.75172 3.75637 3.77871 3.78251 3.79189 3.80563 3.81584 3.82252 3.86063 3.86333 3.87210 3.95623 3.97455 3.97723 3.98006 3.98590 4.01974 4.10981 4.11350 4.13710 4.14862 4.15396 4.16246 4.16940 4.46973 4.63558 4.79391 4.81887 4.82703 4.86805 4.86880 5.05923 5.43768 5.94120 6.32416 6.32697 6.43413 6.43756 6.72572 6.72814 11.58818 11.60866 11.66532 23.56332 23.57219 23.86282 23.90246 23.91371 23.93538 23.94579 23.95209 23.96245 23.97386 24.03005 24.03701 24.07952 24.08552 24.16308 24.16947 35.46645 35.53471 35.67939 66.78932 66.79149 141.41980 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Si F F N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.495293 -0.179122 -0.171478 0.147780 -0.047507 -0.077534 -0.997937 0.411449 0.469452 -0.854293 -1.049852 -0.106003 0.636389 -0.603570 -0.183295 -0.065327 -0.207946 -0.039957 -0.319452 -0.268376 -0.365386 -0.051655 0.209119 0.227861 0.165879 0.193593 0.185056 0.139461 0.129104 0.172699 0.156870 0.136971 0.138276 0.139566 0.139017 0.161417 0.133439 -0.00000 -0.3955 -1.6019 3.9626 4.2924 -149.4893 -142.1729 -131.8404 4.1837 -8.0921 2.3325 -8.3218 -1.0053 9.3271 4.1837 -8.0921 2.3325 -28.1100 -53.9253 -8.9740 31.5738 25.9674 48.0968 -3.2490 -1.4211 4.8132 -12.2936 -5720.1239 -2945.9622 -1533.9025 109.4202 -87.4846 15.2966 33.8512 -12.1281 69.7648 -1420.7016 -1199.4640 -746.3120 -64.9788 -91.4931 52.6622 (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)|(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)|(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)|(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)|(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)|(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) GINC-BATRES PAULAPLA 2021-07-17T00:00:00.000 0 Electronic spectrum flusilazole CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5070469 RMSD=7.026e-09 PG=C01 [X(C16H15F2N3Si1)] 0 0.2080818234 0.2732240072 1.4845848502 0 5.2029129645 -0.6907947414 -1.7294310811 0 -4.2710517035 -3.1658258025 -0.602780769 0 -0.9151662612 2.4323300359 -0.0089178958 0 -0.1487965009 3.1742095383 -0.8500009517 0 -2.0819916812 2.5802079648 -1.8636557151 0 -0.4401069387 2.0726408243 1.3249728261 0 1.7554080961 0.0177259418 0.4507250349 0 -1.1522249587 -0.8691152723 0.8607602509 0 0.5457794597 -0.0162684315 3.3132697175 0 2.313590663 -1.2707207509 0.370888274 0 -2.1936004013 -1.2986232627 1.6999930194 0 2.3993199413 1.0574669165 -0.2389979679 0 -1.2022089322 -1.2478682655 -0.4913346201 0 3.4732799984 -1.5203534749 -0.3571239672 0 -3.2477525959 -2.0725492931 1.218352083 0 3.5612569996 0.8269941738 -0.9753786859 0 -2.2470389984 -2.018971072 -0.9950639051 0 -2.059994469 2.085743268 -0.6360101792 0 4.0748973983 -0.4582135234 -1.0160449094 0 -3.2508598703 -2.4151465252 -0.1252725821 0 -0.8930678143 3.232963323 -1.9448082271 0 -1.2628466494 2.2094691964 2.0331420064 0 0.3317982595 2.7965639122 1.5914473168 0 -0.3485332137 0.1371815476 3.9243155412 0 0.8989844581 -1.036700365 3.4846814027 0 1.3196591202 0.6681774724 3.6721422671 0 1.8356586515 -2.1041673299 0.8769785585 0 -2.1917616352 -1.0342220805 2.7525948787 0 1.9865497016 2.0593025651 -0.2339240548 0 -0.4145571902 -0.9359218099 -1.1685894744 0 3.9083707712 -2.5097939181 -0.4232590068 0 -4.052082814 -2.4105359319 1.8599056303 0 4.0598967389 1.6222128952 -1.5154811644 0 -2.293901839 -2.308447765 -2.0373877683 0 -2.8228519015 1.4809362549 -0.1714459544 0 -0.5664876285 3.7679852822 -2.8233374074 Gaussian 16 17-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H15F2N3Si)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 300.2736063999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2081,.2732,1.4846;5.2029,-.6908,-1.7294;-4.2711,-3.1658,-.6028;-.9152,2.4323,-.0089;-.1488,3.1742,-.85;-2.082,2.5802,-1.8637;-.4401,2.0726,1.325;1.7554,.0177,.4507;-1.1522,-.8691,.8608;.5458,-.0163,3.3133;2.3136,-1.2707,.3709;-2.1936,-1.2986,1.7;2.3993,1.0575,-.239;-1.2022,-1.2479,-.4913;3.4733,-1.5204,-.3571;-3.2478,-2.0725,1.2184;3.5613,.827,-.9754;-2.247,-2.019,-.9951;-2.06,2.0857,-.636;4.0749,-.4582,-1.016;-3.2509,-2.4151,-.1253;-.8931,3.233,-1.9448;-1.2628,2.2095,2.0331;.3318,2.7966,1.5914;-.3485,.1372,3.9243;.899,-1.0367,3.4847;1.3197,.6682,3.6721;1.8357,-2.1042,.877;-2.1918,-1.0342,2.7526;1.9866,2.0593,-.2339;-.4146,-.9359,-1.1686;3.9084,-2.5098,-.4233;-4.0521,-2.4105,1.8599;4.0599,1.6222,-1.5155;-2.2939,-2.3084,-2.0374;-2.8229,1.4809,-.1714;-.5665,3.768,-2.8233; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/gas/CONF22/opt-b3 #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 flusilazole CONF22 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 37 28 19 19 14 14 14 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 1 1 27.9769284 18.9984033 18.9984033 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 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 1.0078250 1.0078250 0 1 1 2 2 2 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 1 1 12.2500000 6.7500000 6.7500000 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 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 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 1133 A 1001 A 1001 1455 1133 82 82 1872.5631167495 37 37 37 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 -0.0371606622 0.000000 6.017273 0.000000 6.020531 9.856527 0.000000 2.855517 7.081311 6.553929 0.000000 3.740771 6.659763 7.566383 1.358355 0.000000 4.666618 7.986696 6.276838 2.196224 2.262206 0.000000 1.919251 6.986389 6.770074 1.460932 2.455367 3.622259 0.000000 1.878394 4.140093 6.896600 3.629539 3.909127 5.162200 3.131656 0.000000 1.882692 6.865032 4.140521 3.422291 4.503559 4.492743 3.062113 3.067401 0.000000 1.882003 6.897297 6.961108 4.378005 5.290974 6.359829 3.047760 3.107816 3.102478 0.000000 2.838530 3.618817 6.920764 4.927647 5.226024 6.256515 4.435222 1.406427 3.523229 3.654643 0.000000 2.878399 8.175501 3.620085 4.298230 5.539849 5.268527 3.818482 4.346046 1.404725 3.428017 4.699156 0.000000 2.896083 3.624630 7.903316 3.595692 3.368504 5.004039 3.396900 1.404066 4.187441 4.148147 2.408271 5.514142 0.000000 2.864769 6.547427 3.620605 3.722765 4.559944 4.160703 3.860771 3.352119 1.405031 4.364323 3.620055 2.405691 4.283603 0.000000 4.155759 2.358607 7.921023 5.916368 5.949898 7.067198 5.572581 2.443234 4.827282 4.929941 1.391832 6.032779 2.795085 4.685345 0.000000 4.185251 9.056071 2.357736 5.219300 6.435067 5.701396 5.007678 5.476323 2.442818 4.796651 5.682399 1.393620 6.618935 2.790587 6.925267 0.000000 4.195458 2.359515 8.799233 4.852784 4.391997 5.975705 4.780603 2.439217 5.335270 5.310057 2.787385 6.692850 1.394802 5.218233 2.428996 7.718965 0.000000 4.174977 7.602969 2.359193 4.749784 5.602927 4.683390 5.038736 4.717841 2.442308 5.511115 4.819237 2.790177 5.623589 1.392843 5.777338 2.429714 6.468092 0.000000 3.595319 7.852042 5.698145 1.350555 2.209803 1.323666 2.543553 4.473811 3.434466 5.177386 5.604279 4.114450 4.593523 3.445242 6.610510 4.705404 5.770450 4.124632 0.000000 4.662662 1.354782 8.783895 5.854083 5.573299 6.917928 5.680744 2.785312 5.569026 5.602942 2.384524 6.883111 2.389278 5.361597 1.387178 7.824309 1.384644 6.511780 6.652296 0.000000 4.667253 8.775704 1.353634 5.382103 6.433423 5.416807 5.490335 5.595834 2.786887 5.656205 5.702543 2.386633 6.632986 2.386108 6.787376 1.386618 7.592041 1.386055 4.683697 7.634775 0.000000 4.661901 7.252810 7.359097 2.095035 1.325140 1.358755 3.498998 4.805284 4.976487 6.346272 5.994020 5.959131 4.299115 4.720806 6.646785 6.610491 5.154560 5.506184 2.095420 6.258440 6.385220 0.000000 2.492708 8.023374 6.700088 2.083400 3.237954 3.999185 1.094133 4.051869 3.296119 3.140663 5.259821 3.644723 4.461075 4.281336 6.485048 4.789511 5.851018 5.293238 2.788391 6.701163 5.477045 4.124120 0.000000 2.528630 6.849647 7.845442 2.061251 2.516795 4.220300 1.091289 3.324132 4.021621 3.304918 4.686157 4.812482 3.263378 4.800895 5.683451 6.054804 4.571346 6.043990 3.344773 5.603872 6.553205 3.767737 1.755752 0.000000 2.506115 7.966740 6.840366 4.589020 5.661937 6.517198 3.242063 4.062840 3.323240 1.093947 4.657890 3.226983 5.072554 4.705857 5.973642 4.539892 6.306291 5.696807 5.246195 6.657957 5.597950 6.657852 2.950743 3.602421 0.000000 2.488701 6.769817 6.926023 5.246956 6.133439 7.111466 4.015658 3.324179 3.334742 1.093351 3.428058 3.580195 4.527950 4.502034 4.649773 4.837836 5.518441 5.561514 5.956955 5.538737 5.670369 7.135884 4.161502 4.312766 1.768496 0.000000 2.485357 6.789953 8.014399 4.653696 5.374601 6.772898 3.252460 3.315191 4.046894 1.093684 3.955440 4.483377 4.076056 5.231213 5.065840 5.864633 5.162309 6.459483 5.656123 5.553305 6.694542 6.559300 3.425089 3.136111 1.768732 1.765989 0.000000 2.944517 4.486579 6.372497 5.378816 5.897608 6.693462 4.777608 2.165771 3.233120 3.458124 1.085900 4.190606 3.399860 3.440083 2.132053 5.094959 3.873064 4.492240 5.917820 3.362572 5.193639 6.625209 5.435523 5.175831 4.368135 2.969336 3.970528 0.000000 3.012725 8.653769 4.486171 4.612226 5.904515 5.863951 3.841744 4.688854 2.164933 2.974007 5.101633 1.085303 5.865392 3.398226 6.480692 2.132403 7.103459 3.875272 4.608057 7.335220 3.363148 6.477737 3.449932 4.731970 2.478428 3.176266 4.009215 4.569774 0.000000 3.050622 4.488270 8.160613 2.934235 2.486417 4.413660 2.884268 2.165688 4.430110 4.355043 3.400266 5.699944 1.083550 4.601285 3.878077 6.824898 2.132614 5.927472 4.066558 3.363153 6.889337 3.549197 3.964936 2.571719 5.141801 4.959441 4.199682 4.311769 5.995621 0.000000 2.981450 5.650717 4.490564 3.597300 4.131018 3.953052 3.907679 2.870605 2.160296 4.674941 3.150377 3.394895 3.571504 1.084611 4.014388 3.875101 4.353424 2.135672 3.481604 4.517375 3.364703 4.267446 4.567731 4.701734 5.205150 4.836164 5.386402 3.257701 4.306252 3.950985 0.000000 5.007714 2.586635 8.207652 6.918293 6.996471 7.991702 6.554714 3.433286 5.472674 5.611269 2.170091 6.573369 3.877697 5.264515 1.082899 7.355010 3.399923 6.201366 7.535623 2.141987 7.166055 7.638598 7.419356 6.708826 6.635444 5.147661 5.794242 2.480179 7.033845 4.960432 4.660504 0.000000 5.049003 10.074512 2.585195 6.065154 7.332709 6.530979 5.781989 6.450519 3.432702 5.383783 6.636125 2.171607 7.619254 3.873230 7.895488 1.082946 8.745478 3.400347 5.514938 8.839144 2.140774 7.503620 5.399472 6.812075 4.946608 5.388913 6.451224 5.977082 2.480308 7.799273 4.957606 8.281999 0.000000 5.065239 2.588873 9.652100 5.260920 4.534827 6.225895 5.340515 3.427975 6.246555 6.192776 3.870018 7.614249 2.169300 6.080789 3.400240 8.632894 1.082924 7.301130 6.200113 2.139588 8.466411 5.225964 6.424110 4.993078 7.157581 6.485585 5.943948 4.955503 8.022241 2.476329 5.165765 4.276610 9.667498 0.000000 5.032817 7.675537 2.588883 5.337656 6.005905 4.896330 5.825458 5.291380 3.431380 6.476682 5.301477 3.872702 6.048960 2.169540 6.058446 3.400782 6.726198 1.082789 4.618169 6.710299 2.140873 5.716480 6.167971 6.791457 6.731082 6.504238 7.383553 5.058511 4.957622 6.375891 2.484064 6.412031 4.276742 7.489542 0.000000 3.658902 8.459115 4.886280 2.137950 3.237002 2.149615 2.875214 4.846498 3.062546 5.072725 5.852246 3.409427 5.239749 3.189857 6.977356 3.839185 6.467673 3.641326 1.078686 7.214748 3.919794 3.152535 2.797246 3.845840 4.970231 5.792912 5.709128 5.971087 3.908236 4.844456 3.554628 7.829348 4.558613 7.014173 4.256872 0.000000 5.601027 7.373150 8.168990 3.134726 2.102639 2.151408 4.483151 5.493189 5.951333 7.294907 6.624688 6.984163 4.777210 5.567869 7.097074 7.591856 5.394688 6.297277 3.137659 6.532191 7.260615 1.079220 5.147745 4.608785 7.665576 8.063728 7.440270 7.344714 7.536162 4.017793 4.988789 8.074357 8.500368 5.264813 6.365903 4.165849 0.000000 C16H15F2N3Si 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 0 300.2736063999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nSi0F0F0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.083,-.1242,1.4685;5.122,-1.5364,-1.5016;-4.7259,-1.9058,-1.6854;-.3632,2.5008,.4368;.6414,3.2017,-.1502;-1.2319,3.3017,-1.4145;-.1451,1.7694,1.6826;1.6579,-.5127,.5214;-1.3994,-.7603,.4978;.1212,-.8601,3.2003;1.9366,-1.85,.1868;-2.6043,-1.0999,1.135;2.5879,.468,.1411;-1.3593,-.8258,-.9051;3.0988,-2.2062,-.4911;-3.7298,-1.4875,.4103;3.7574,.1312,-.5403;-2.4724,-1.2083,-1.6499;-1.4681,2.5705,-.3367;3.9887,-1.2008,-.8394;-3.6377,-1.5314,-.9726;.0688,3.6603,-1.2537;-1.002,1.9439,2.3401;.7231,2.2206,2.1661;-.7895,-.6329,3.7621;.2265,-1.9475,3.1563;.9714,-.4662,3.7644;1.234,-2.6354,.4491;-2.6779,-1.0692,2.2174;2.3989,1.5148,.3475;-.4454,-.5723,-1.4313;3.3197,-3.2337,-.7522;-4.661,-1.7543,.8945;4.4763,.8825,-.8429;-2.4491,-1.2544,-2.7315;-2.3934,2.0776,-.0828;.608,4.2755,-1.9576; 0.3160149 0.1838733 0.1534302 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= 1001 RedAO= T EigKep= 1.04D-06 NBF= 1001 NBsUse= 997 1.00D-06 EigRej= 9.57D-07 NBFU= 997 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= 1115 1114 1114 1114 1115 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.51141537568 -1272.58042874354 -0.069013367852 -1272.58042710337 0.000001640167 -1272.58078134529 -0.000354241923 -1272.58082409067 -0.000042745378 -1272.58083011462 -0.000006023953 -1272.58083114395 -0.000001029327 -1272.58083121498 -0.000000071025 -1272.58083122568 -0.000000010708 -1272.58083122627 -0.000000000584 -1272.58083122617 0.000000000096 -1272.58083123 11 1.267739100253e+03 -6.730633819182e+03 2.317787931616e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1837664195 LenY= 1836379373 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. PT38238.700S 2021-07-17T03:39:02.000 -66.10696 -24.70180 -24.69793 -14.40953 -14.34187 -14.30730 -10.27518 -10.27052 -10.23906 -10.21932 -10.21808 -10.20333 -10.19947 -10.19858 -10.19747 -10.19536 -10.19349 -10.19263 -10.19029 -10.18304 -10.18013 -10.16803 -5.27897 -3.63753 -3.63695 -3.63671 -1.23794 -1.23373 -1.08342 -0.90798 -0.88012 -0.87482 -0.84521 -0.77572 -0.77122 -0.76968 -0.75756 -0.73215 -0.71147 -0.64253 -0.63736 -0.63351 -0.62892 -0.62055 -0.60311 -0.56410 -0.55902 -0.54634 -0.53001 -0.50718 -0.50395 -0.48946 -0.48485 -0.48324 -0.47925 -0.46894 -0.46481 -0.45706 -0.44936 -0.44444 -0.43988 -0.43288 -0.42502 -0.42210 -0.41807 -0.41664 -0.41295 -0.38447 -0.37959 -0.36410 -0.36242 -0.35581 -0.33779 -0.33154 -0.32570 -0.29235 -0.28506 -0.28306 -0.27725 -0.26848 -0.26602 -0.26152 -0.04481 -0.04047 -0.03588 -0.03241 -0.02000 -0.01100 0.00271 0.00404 0.00816 0.01696 0.02201 0.02327 0.02719 0.03133 0.03508 0.03788 0.04102 0.04473 0.05117 0.05324 0.05586 0.05970 0.06225 0.06334 0.06963 0.07305 0.07618 0.07797 0.08355 0.08508 0.09112 0.09407 0.09425 0.10034 0.10280 0.10628 0.10812 0.11198 0.11478 0.11842 0.12298 0.12654 0.13027 0.13421 0.13638 0.13705 0.13894 0.14006 0.14455 0.14725 0.14817 0.15257 0.15453 0.15708 0.15971 0.16141 0.16454 0.16962 0.17157 0.17550 0.17940 0.18230 0.18534 0.18861 0.18930 0.19039 0.19274 0.19492 0.19734 0.19919 0.20295 0.20690 0.20725 0.21245 0.21384 0.21616 0.21795 0.22001 0.22253 0.22471 0.22872 0.23121 0.23621 0.23851 0.24186 0.24610 0.24854 0.25136 0.25590 0.25925 0.26261 0.26532 0.26945 0.27015 0.27375 0.27788 0.28094 0.28445 0.28706 0.29091 0.29531 0.29890 0.30121 0.30202 0.30455 0.31641 0.31978 0.32238 0.32673 0.33535 0.33920 0.34222 0.34406 0.34705 0.34832 0.35619 0.35759 0.36338 0.36681 0.36853 0.37003 0.37310 0.37661 0.37897 0.38116 0.39044 0.39115 0.39229 0.39475 0.40036 0.40847 0.41015 0.41775 0.42148 0.42530 0.43134 0.43455 0.43695 0.44071 0.44443 0.44908 0.45043 0.46047 0.46283 0.46752 0.46870 0.47506 0.47916 0.48480 0.48979 0.49108 0.49617 0.49832 0.50206 0.50583 0.51050 0.51290 0.51796 0.51833 0.52629 0.52902 0.53319 0.53932 0.54091 0.54226 0.54620 0.54907 0.55267 0.55563 0.55959 0.56058 0.56285 0.56590 0.56900 0.57043 0.57464 0.57961 0.58358 0.58782 0.59000 0.59510 0.60073 0.60167 0.60622 0.61025 0.61133 0.62106 0.62241 0.62742 0.63122 0.63366 0.63497 0.63995 0.64979 0.65731 0.66032 0.66413 0.66668 0.66842 0.67537 0.68072 0.68574 0.69075 0.69465 0.69891 0.70318 0.70876 0.71045 0.71501 0.72000 0.72191 0.72840 0.73363 0.73744 0.74043 0.74461 0.75466 0.75825 0.75943 0.76430 0.76873 0.77502 0.78265 0.78456 0.78948 0.79185 0.79953 0.80673 0.80983 0.81377 0.81824 0.82127 0.82805 0.83161 0.83845 0.84153 0.84583 0.85067 0.85504 0.86485 0.86893 0.87357 0.87905 0.88471 0.89233 0.89936 0.90312 0.91212 0.91854 0.92297 0.93083 0.93637 0.93652 0.94332 0.95057 0.95792 0.96106 0.96663 0.97407 0.98335 0.98508 0.99262 1.00162 1.00935 1.01706 1.02254 1.03141 1.03486 1.03970 1.04056 1.04545 1.05962 1.06241 1.06832 1.07129 1.08067 1.08200 1.09457 1.09827 1.10117 1.10304 1.11251 1.11876 1.12513 1.13139 1.13408 1.13908 1.14699 1.15395 1.15658 1.16321 1.16684 1.17423 1.17582 1.17874 1.18490 1.18892 1.18939 1.20226 1.20507 1.20836 1.21316 1.22042 1.22091 1.22493 1.22557 1.23196 1.24053 1.24219 1.25034 1.25243 1.25885 1.26652 1.27036 1.27605 1.27640 1.27878 1.28021 1.28173 1.28810 1.29155 1.29680 1.29996 1.30565 1.30881 1.31680 1.31956 1.32505 1.32867 1.32969 1.33463 1.33882 1.34649 1.34883 1.35280 1.35951 1.36205 1.36382 1.37020 1.37458 1.37602 1.38360 1.38554 1.39107 1.39629 1.40111 1.40450 1.40959 1.41673 1.42862 1.43899 1.44298 1.44775 1.45323 1.45989 1.46074 1.46496 1.46977 1.47639 1.48406 1.48886 1.49452 1.50073 1.50187 1.50666 1.51202 1.52045 1.52177 1.53281 1.53845 1.54811 1.55063 1.55187 1.55784 1.56502 1.57176 1.58023 1.58877 1.59070 1.59195 1.60654 1.60939 1.61127 1.62244 1.63021 1.63215 1.63341 1.64505 1.65504 1.66062 1.66644 1.68189 1.69111 1.70268 1.71373 1.72126 1.73033 1.73386 1.73897 1.74853 1.75423 1.76134 1.76726 1.77497 1.78481 1.78990 1.79473 1.81185 1.81909 1.83026 1.83647 1.85305 1.85974 1.86418 1.87839 1.87925 1.89099 1.89669 1.90440 1.92026 1.92629 1.92901 1.95136 1.95854 1.96120 1.96930 1.98282 1.99720 2.00294 2.00369 2.01759 2.02337 2.03726 2.04676 2.05340 2.06198 2.07877 2.09060 2.09330 2.10258 2.11029 2.11515 2.12011 2.13639 2.14561 2.15593 2.16136 2.16351 2.17541 2.18226 2.19007 2.20237 2.20840 2.21939 2.22889 2.24498 2.25442 2.27057 2.29743 2.30654 2.32514 2.33791 2.34967 2.35288 2.38499 2.39520 2.39995 2.40746 2.41371 2.41723 2.42187 2.43223 2.44315 2.48619 2.49911 2.52447 2.53090 2.53698 2.54969 2.55564 2.57200 2.58266 2.59053 2.59710 2.60454 2.64552 2.65126 2.66490 2.67855 2.70399 2.72197 2.72868 2.73561 2.74686 2.75647 2.76182 2.77946 2.78732 2.79971 2.80757 2.81302 2.81717 2.82233 2.82917 2.83601 2.84252 2.84562 2.84849 2.86041 2.86365 2.86785 2.87327 2.87803 2.88159 2.88614 2.89128 2.89364 2.90448 2.90857 2.91686 2.93094 2.94233 2.94388 2.94683 2.95812 2.96845 2.97545 2.98100 2.98306 3.00060 3.00657 3.01764 3.02678 3.03386 3.04668 3.05776 3.06420 3.07702 3.08841 3.09169 3.09441 3.11224 3.11566 3.12649 3.12905 3.14128 3.14603 3.15491 3.16568 3.17608 3.17933 3.19516 3.20491 3.21527 3.22314 3.22923 3.24535 3.24672 3.25128 3.25451 3.25857 3.27166 3.27311 3.28116 3.28555 3.29123 3.29500 3.30851 3.31680 3.32012 3.32950 3.34273 3.35702 3.36745 3.37593 3.38621 3.38832 3.39058 3.39808 3.40058 3.40893 3.41497 3.43081 3.43706 3.44582 3.44907 3.45868 3.46706 3.47777 3.48434 3.49692 3.50931 3.51772 3.51948 3.53502 3.54564 3.55494 3.56288 3.57068 3.58850 3.59289 3.60674 3.61483 3.62675 3.63631 3.64165 3.64785 3.65480 3.66366 3.66452 3.67852 3.68145 3.69309 3.71581 3.72001 3.74165 3.74838 3.76051 3.78814 3.79805 3.82464 3.82970 3.84606 3.84830 3.85482 3.86963 3.88026 3.89048 3.90597 3.91378 3.92734 3.95410 3.97037 3.98433 3.99656 4.00129 4.00999 4.02812 4.04411 4.05678 4.06757 4.07578 4.09125 4.11901 4.12701 4.13499 4.15016 4.15901 4.16805 4.17717 4.19576 4.20698 4.22296 4.22754 4.23315 4.24854 4.24930 4.25163 4.25968 4.28007 4.29927 4.31417 4.32509 4.32841 4.33487 4.34574 4.34762 4.35291 4.35948 4.36061 4.37300 4.37666 4.38138 4.39313 4.39482 4.41465 4.42485 4.43375 4.44276 4.45861 4.46686 4.46948 4.47431 4.48355 4.49783 4.51111 4.51734 4.52868 4.54045 4.54484 4.55495 4.56280 4.57125 4.57500 4.58283 4.59458 4.60367 4.61277 4.63097 4.64164 4.64592 4.65984 4.67050 4.68616 4.70584 4.71016 4.71562 4.73027 4.74160 4.76667 4.77110 4.78438 4.82947 4.83253 4.83889 4.85333 4.86510 4.89307 4.90334 4.92148 4.92448 4.93414 4.94235 4.99018 4.99360 5.00183 5.07683 5.09279 5.10103 5.10963 5.16453 5.21275 5.24111 5.25354 5.25823 5.26483 5.28472 5.31242 5.38453 5.41588 5.42823 5.45804 5.56063 5.57400 5.67679 5.73420 5.74667 5.79499 5.81625 5.82047 5.85032 5.87202 5.87769 5.95207 5.95554 6.05530 6.09093 6.10501 6.13862 6.23115 6.39062 6.44258 6.44328 6.49581 6.49995 6.50532 6.62318 6.62689 6.65198 6.65546 6.67813 6.74580 6.74844 6.75075 6.75369 6.84071 6.84404 6.86121 6.86345 6.92214 6.92422 7.08871 7.09506 7.12697 7.13422 7.15239 7.16415 7.19431 7.19887 7.20161 7.20967 7.22219 7.23548 7.23942 7.24596 7.26254 7.26673 7.27395 7.28139 7.30098 7.32741 7.33451 7.33907 7.36133 7.36527 7.37924 7.38422 7.40167 7.41156 7.43495 7.45397 7.45702 7.46458 7.46824 7.47423 7.47507 7.49291 7.51762 7.56556 7.57344 7.58328 7.59709 7.61931 7.62332 7.62517 7.63304 7.64577 7.65978 7.67486 7.72440 7.72756 7.78323 7.79366 7.84650 7.85229 7.88869 7.90135 7.91310 7.91978 7.92269 7.95206 7.95402 7.95781 7.97939 7.98289 8.01491 8.05339 8.08394 8.08963 8.09994 8.24032 8.25119 8.25721 8.29038 8.29394 8.30609 8.31104 8.41580 8.42618 8.46438 8.46855 8.86146 8.86642 9.34906 9.35571 10.18250 10.45588 10.49402 10.52505 10.55989 10.57589 10.66240 10.70323 10.78808 10.90657 10.95777 11.08868 11.26931 11.45953 12.03445 12.05289 12.16870 12.28762 19.32337 19.32727 19.34301 19.34497 19.37934 19.38179 19.47783 19.48051 19.74027 19.74252 24.00473 24.01170 24.18710 24.28985 24.92410 24.92704 24.93747 24.94455 24.97181 25.15513 25.33936 25.34384 25.39162 25.39536 25.76854 25.77450 36.15455 36.21365 36.33660 67.01593 67.01918 142.13819 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Si F F N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.170558 -0.537542 -0.527500 -0.289770 -0.488198 -0.795150 -0.545456 0.346244 0.487444 -0.771225 -0.042193 -0.103707 0.025178 -0.010119 -0.249771 -0.347035 -0.362177 -0.291055 0.220053 0.079104 0.018626 0.501918 0.183096 0.203320 0.162055 0.170464 0.163508 0.142691 0.141410 0.177207 0.157210 0.148011 0.149256 0.147808 0.148720 0.238163 0.178854 -0.00000 -0.3765 -1.6400 3.7983 4.1543 -147.7179 -141.6669 -131.4241 4.0804 -7.7923 2.4497 -7.4483 -1.3973 8.8455 4.0804 -7.7923 2.4497 -26.4235 -53.1493 -9.5350 30.2900 22.9755 43.7961 -2.8619 -1.8381 4.3105 -12.2889 -5651.9578 -2938.8921 -1530.4764 103.8827 -83.3336 17.4594 35.4523 -11.6606 69.6716 -1411.1972 -1189.1776 -743.4355 -57.3427 -88.4845 51.3481 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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) GINC-BATRES PAULAPLA 2021-07-17T00:00:00.000 0 Single Point flusilazole CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5808312 RMSD=8.880e-09 Dipole=0.1182486,-0.2977149,1.6027434 Quadrupole=-7.4974901,0.6207655,6.8767246,0.488937,-5.2693183,1.9057139 PG=C01 [X(C16H15F2N3Si1)] 0 0.2080818234 0.2732240072 1.4845848502 0 5.2029129645 -0.6907947414 -1.7294310811 0 -4.2710517035 -3.1658258025 -0.602780769 0 -0.9151662612 2.4323300359 -0.0089178958 0 -0.1487965009 3.1742095383 -0.8500009517 0 -2.0819916812 2.5802079648 -1.8636557151 0 -0.4401069387 2.0726408243 1.3249728261 0 1.7554080961 0.0177259418 0.4507250349 0 -1.1522249587 -0.8691152723 0.8607602509 0 0.5457794597 -0.0162684315 3.3132697175 0 2.313590663 -1.2707207509 0.370888274 0 -2.1936004013 -1.2986232627 1.6999930194 0 2.3993199413 1.0574669165 -0.2389979679 0 -1.2022089322 -1.2478682655 -0.4913346201 0 3.4732799984 -1.5203534749 -0.3571239672 0 -3.2477525959 -2.0725492931 1.218352083 0 3.5612569996 0.8269941738 -0.9753786859 0 -2.2470389984 -2.018971072 -0.9950639051 0 -2.059994469 2.085743268 -0.6360101792 0 4.0748973983 -0.4582135234 -1.0160449094 0 -3.2508598703 -2.4151465252 -0.1252725821 0 -0.8930678143 3.232963323 -1.9448082271 0 -1.2628466494 2.2094691964 2.0331420064 0 0.3317982595 2.7965639122 1.5914473168 0 -0.3485332137 0.1371815476 3.9243155412 0 0.8989844581 -1.036700365 3.4846814027 0 1.3196591202 0.6681774724 3.6721422671 0 1.8356586515 -2.1041673299 0.8769785585 0 -2.1917616352 -1.0342220805 2.7525948787 0 1.9865497016 2.0593025651 -0.2339240548 0 -0.4145571902 -0.9359218099 -1.1685894744 0 3.9083707712 -2.5097939181 -0.4232590068 0 -4.052082814 -2.4105359319 1.8599056303 0 4.0598967389 1.6222128952 -1.5154811644 0 -2.293901839 -2.308447765 -2.0373877683 0 -2.8228519015 1.4809362549 -0.1714459544 0 -0.5664876285 3.7679852822 -2.8233374074